REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xdt_1_T DATA FIRST_RESID 1 DATA SEQUENCE GADDVVDSSK SFVMENFSSY HGTKPGYVDS IQKGIQKPXX XXXXNYDDDW DATA SEQUENCE KGFYSTDNKY DAAGYSVDNE NPLSGKAGGV VKVTYPGLTK VLALKVDNAE DATA SEQUENCE TIKKELGLSL TEPLMEQVGT EEFIKRFGDG ASRVVLSLPF AEGSSSVEYI DATA SEQUENCE NNWEQAKALS VELEINFETR GKRGQDAMYE YMAQAcAGXX XXXXXXXXXS DATA SEQUENCE cINLDWDVIR DKTKTKIESL KEHGPIKNKM SESPNKTVSE EKAKQYLEEF DATA SEQUENCE HQTALEHPEL SELKTVTGTN PVFAGANYAA WAVNVAQVID SETADNLEKT DATA SEQUENCE TAALSILPGI GSVMGIADGA VHHNTEEIVA QSIALSSLMV AQAIPLVGEL DATA SEQUENCE VDIGFAAYNF VESIINLFQV VHNSYNRPAY SPGHKTQPFL HDGYAVSWNT DATA SEQUENCE VEDSIIRTGF QGESGHDIKI TAENTPLPIA GVLLPTIPGK LDVNKSKTHI DATA SEQUENCE SVNGRKIRMR cRAIDGDVTF cRPKSPVYVG NGVHANLHVA FHRSSSEKIH DATA SEQUENCE SNEISSDSIG VLGYQKTVDH TKVNSKLSLF FEIKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.921 174.900 0.036 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 A N 1.421 124.272 122.820 0.052 0.000 2.015 2 A HA 0.075 4.396 4.320 0.001 0.000 0.219 2 A C 1.762 179.363 177.584 0.028 0.000 1.163 2 A CA 2.086 54.153 52.037 0.050 0.000 0.646 2 A CB -0.080 18.993 19.000 0.121 0.000 0.806 2 A HN 0.478 nan 8.150 nan 0.000 0.448 3 D N -0.011 120.407 120.400 0.031 0.000 2.371 3 D HA -0.003 4.638 4.640 0.001 0.000 0.221 3 D C 0.656 176.968 176.300 0.020 0.000 0.986 3 D CA 1.046 55.060 54.000 0.024 0.000 0.899 3 D CB -0.138 40.675 40.800 0.023 0.000 0.902 3 D HN 0.510 nan 8.370 nan 0.000 0.530 4 D N -1.156 119.256 120.400 0.019 0.000 2.305 4 D HA -0.030 4.610 4.640 0.001 0.000 0.206 4 D C 1.861 178.173 176.300 0.019 0.000 0.974 4 D CA 0.443 54.454 54.000 0.019 0.000 0.871 4 D CB 0.570 41.381 40.800 0.019 0.000 0.947 4 D HN 0.244 nan 8.370 nan 0.000 0.516 5 V N -3.079 116.842 119.914 0.013 0.000 3.562 5 V HA 0.294 4.414 4.120 0.001 0.000 0.270 5 V C 0.395 176.493 176.094 0.006 0.000 1.418 5 V CA -0.306 62.001 62.300 0.012 0.000 1.033 5 V CB 0.321 32.148 31.823 0.006 0.000 0.820 5 V HN -0.189 nan 8.190 nan 0.000 0.441 6 V N 2.701 122.614 119.914 -0.002 0.000 2.370 6 V HA 0.475 4.596 4.120 0.001 0.000 0.283 6 V C -0.621 175.483 176.094 0.016 0.000 1.023 6 V CA -0.149 62.148 62.300 -0.004 0.000 0.857 6 V CB 1.319 33.128 31.823 -0.023 0.000 0.985 6 V HN 0.411 nan 8.190 nan 0.000 0.443 7 D N 3.477 123.892 120.400 0.024 0.000 2.422 7 D HA 0.158 4.799 4.640 0.001 0.000 0.227 7 D C 1.203 177.527 176.300 0.041 0.000 1.190 7 D CA 0.100 54.121 54.000 0.036 0.000 0.905 7 D CB 1.255 42.082 40.800 0.045 0.000 1.034 7 D HN 0.491 nan 8.370 nan 0.000 0.507 8 S N 1.614 117.338 115.700 0.040 0.000 2.423 8 S HA -0.188 4.283 4.470 0.001 0.000 0.231 8 S C 2.087 176.728 174.600 0.067 0.000 1.014 8 S CA 1.055 59.283 58.200 0.047 0.000 0.965 8 S CB -0.154 63.071 63.200 0.040 0.000 0.785 8 S HN 0.655 nan 8.310 nan 0.000 0.495 9 S N 2.402 118.143 115.700 0.067 0.000 2.382 9 S HA -0.073 4.398 4.470 0.001 0.000 0.228 9 S C 1.457 176.129 174.600 0.121 0.000 1.027 9 S CA 0.854 59.102 58.200 0.080 0.000 0.991 9 S CB -0.354 62.885 63.200 0.066 0.000 0.823 9 S HN 0.520 nan 8.310 nan 0.000 0.469 10 K N 1.089 121.563 120.400 0.123 0.000 2.374 10 K HA 0.313 4.634 4.320 0.001 0.000 0.196 10 K C -0.108 176.596 176.600 0.174 0.000 1.023 10 K CA -0.097 56.295 56.287 0.174 0.000 1.103 10 K CB 0.409 32.991 32.500 0.136 0.000 0.848 10 K HN 0.206 nan 8.250 nan 0.000 0.528 11 S N 1.321 117.088 115.700 0.112 0.000 2.554 11 S HA 0.589 5.060 4.470 0.001 0.000 0.278 11 S C -0.539 174.139 174.600 0.130 0.000 1.242 11 S CA -0.707 57.495 58.200 0.002 0.000 1.051 11 S CB 0.421 63.618 63.200 -0.004 0.000 0.986 11 S HN 0.275 nan 8.310 nan 0.000 0.502 12 F N -0.656 119.294 119.950 0.001 0.000 2.807 12 F HA 0.708 5.236 4.527 0.001 0.000 0.316 12 F C -1.856 173.920 175.800 -0.040 0.000 1.162 12 F CA -1.302 56.695 58.000 -0.005 0.000 0.910 12 F CB 0.492 39.505 39.000 0.021 0.000 1.314 12 F HN 0.261 nan 8.300 nan 0.000 0.454 13 V N 3.138 123.259 119.914 0.346 0.000 2.555 13 V HA 0.799 4.920 4.120 0.001 0.000 0.302 13 V C -0.216 176.049 176.094 0.285 0.000 1.038 13 V CA -0.443 61.971 62.300 0.191 0.000 0.887 13 V CB 1.664 33.532 31.823 0.075 0.000 0.991 13 V HN 1.045 nan 8.190 nan 0.000 0.434 14 M N 2.077 121.818 119.600 0.234 0.000 2.520 14 M HA 0.672 5.153 4.480 0.001 0.000 0.283 14 M C -1.132 175.260 176.300 0.153 0.000 1.237 14 M CA -0.605 54.818 55.300 0.204 0.000 0.885 14 M CB 2.508 35.279 32.600 0.284 0.000 1.727 14 M HN 0.606 nan 8.290 nan 0.000 0.468 15 E N 1.908 122.175 120.200 0.112 0.000 2.283 15 E HA 0.229 4.579 4.350 0.001 0.000 0.278 15 E C -0.682 175.985 176.600 0.112 0.000 1.027 15 E CA -0.070 56.385 56.400 0.091 0.000 0.843 15 E CB 0.518 30.253 29.700 0.057 0.000 1.062 15 E HN 0.866 nan 8.360 nan 0.000 0.401 16 N N 3.029 121.800 118.700 0.119 0.000 2.727 16 N HA -0.265 4.475 4.740 0.001 0.000 0.251 16 N C -0.764 174.830 175.510 0.139 0.000 1.040 16 N CA 0.649 53.765 53.050 0.110 0.000 0.712 16 N CB -1.609 36.908 38.487 0.051 0.000 0.912 16 N HN 0.440 nan 8.380 nan 0.000 0.545 17 F N 1.297 121.293 119.950 0.077 0.000 2.590 17 F HA 0.187 4.715 4.527 0.001 0.000 0.389 17 F C 0.739 176.557 175.800 0.030 0.000 1.049 17 F CA 0.034 58.078 58.000 0.073 0.000 1.199 17 F CB 0.488 39.535 39.000 0.079 0.000 1.058 17 F HN 0.081 nan 8.300 nan 0.000 0.556 18 S N 4.117 119.416 115.700 -0.668 0.000 2.532 18 S HA 0.836 5.307 4.470 0.001 0.000 0.301 18 S C -0.727 173.330 174.600 -0.906 0.000 1.083 18 S CA -0.010 57.787 58.200 -0.672 0.000 1.025 18 S CB 1.069 64.032 63.200 -0.394 0.000 1.056 18 S HN 1.002 nan 8.310 nan 0.000 0.494 19 S N 2.490 117.766 115.700 -0.706 0.000 2.705 19 S HA 0.766 5.237 4.470 0.001 0.000 0.280 19 S C -1.963 172.407 174.600 -0.383 0.000 1.174 19 S CA -0.726 57.206 58.200 -0.447 0.000 0.823 19 S CB 0.606 63.718 63.200 -0.146 0.000 1.162 19 S HN 0.635 nan 8.310 nan 0.000 0.487 20 Y N -0.376 119.979 120.300 0.093 0.000 2.524 20 Y HA 0.723 5.274 4.550 0.001 0.000 0.344 20 Y C -0.047 175.958 175.900 0.174 0.000 1.012 20 Y CA -0.569 57.593 58.100 0.103 0.000 1.068 20 Y CB 1.763 40.254 38.460 0.052 0.000 1.249 20 Y HN 1.006 nan 8.280 nan 0.000 0.468 21 H N -0.158 119.063 119.070 0.252 0.000 2.759 21 H HA 0.571 5.128 4.556 0.001 0.000 0.354 21 H C -0.360 175.057 175.328 0.149 0.000 1.074 21 H CA -0.772 55.368 56.048 0.153 0.000 1.226 21 H CB 1.441 31.340 29.762 0.228 0.000 1.648 21 H HN 0.881 nan 8.280 nan 0.000 0.529 22 G N 3.181 111.793 108.800 -0.312 0.000 2.358 22 G HA2 0.338 4.299 3.960 0.001 0.000 0.273 22 G HA3 0.338 4.299 3.960 0.001 0.000 0.273 22 G C -0.590 174.223 174.900 -0.145 0.000 1.215 22 G CA -0.344 44.699 45.100 -0.094 0.000 0.910 22 G HN 0.615 nan 8.290 nan 0.000 0.467 23 T N 4.633 119.226 114.554 0.066 0.000 2.756 23 T HA 0.271 4.622 4.350 0.001 0.000 0.290 23 T C 0.414 175.195 174.700 0.135 0.000 0.985 23 T CA -0.716 61.477 62.100 0.155 0.000 0.955 23 T CB 1.056 70.043 68.868 0.199 0.000 0.930 23 T HN 0.375 nan 8.240 nan 0.000 0.451 24 K N 3.467 123.949 120.400 0.136 0.000 2.397 24 K HA 0.165 4.485 4.320 0.001 0.000 0.265 24 K C -2.517 174.201 176.600 0.196 0.000 0.982 24 K CA -1.951 54.423 56.287 0.144 0.000 0.931 24 K CB -0.220 32.350 32.500 0.116 0.000 0.943 24 K HN 0.283 nan 8.250 nan 0.000 0.501 25 P HA 0.000 nan 4.420 nan 0.000 0.268 25 P C 0.621 178.021 177.300 0.168 0.000 1.205 25 P CA 0.778 63.963 63.100 0.142 0.000 0.771 25 P CB 0.419 32.184 31.700 0.108 0.000 0.858 26 G N 1.135 109.994 108.800 0.098 0.000 2.199 26 G HA2 -0.321 3.639 3.960 0.001 0.000 0.254 26 G HA3 -0.321 3.639 3.960 0.001 0.000 0.254 26 G C 0.450 175.297 174.900 -0.090 0.000 0.982 26 G CA -0.070 45.035 45.100 0.009 0.000 0.632 26 G HN 0.527 nan 8.290 nan 0.000 0.529 27 Y N -0.169 120.160 120.300 0.048 0.000 2.557 27 Y HA 0.381 4.932 4.550 0.001 0.000 0.247 27 Y C 2.346 178.277 175.900 0.051 0.000 1.164 27 Y CA 0.582 58.717 58.100 0.058 0.000 1.218 27 Y CB 0.729 39.244 38.460 0.091 0.000 1.210 27 Y HN 0.158 nan 8.280 nan 0.000 0.529 28 V N -0.061 119.930 119.914 0.129 0.000 2.295 28 V HA -0.290 3.830 4.120 0.001 0.000 0.246 28 V C 1.210 177.330 176.094 0.043 0.000 1.049 28 V CA 2.561 64.903 62.300 0.070 0.000 1.024 28 V CB -0.388 31.443 31.823 0.013 0.000 0.648 28 V HN 0.363 nan 8.190 nan 0.000 0.447 29 D N 0.520 120.930 120.400 0.017 0.000 2.120 29 D HA -0.113 4.527 4.640 0.001 0.000 0.202 29 D C 2.344 178.650 176.300 0.010 0.000 0.972 29 D CA 1.345 55.346 54.000 0.002 0.000 0.837 29 D CB -0.297 40.493 40.800 -0.017 0.000 0.989 29 D HN 0.539 nan 8.370 nan 0.000 0.469 30 S N 0.852 116.557 115.700 0.007 0.000 2.368 30 S HA -0.185 4.286 4.470 0.001 0.000 0.225 30 S C 2.082 176.726 174.600 0.072 0.000 1.030 30 S CA 0.441 58.653 58.200 0.020 0.000 0.999 30 S CB -0.620 62.564 63.200 -0.027 0.000 0.844 30 S HN 0.308 nan 8.310 nan 0.000 0.459 31 I N 1.454 122.101 120.570 0.128 0.000 2.614 31 I HA -0.137 4.034 4.170 0.001 0.000 0.258 31 I C 2.018 178.162 176.117 0.044 0.000 1.189 31 I CA 1.110 62.479 61.300 0.116 0.000 1.462 31 I CB -0.250 37.854 38.000 0.173 0.000 1.092 31 I HN 0.375 nan 8.210 nan 0.000 0.442 32 Q N 0.448 120.268 119.800 0.034 0.000 2.491 32 Q HA -0.104 4.237 4.340 0.001 0.000 0.214 32 Q C 1.216 177.212 176.000 -0.007 0.000 0.970 32 Q CA 0.504 56.311 55.803 0.007 0.000 0.960 32 Q CB 0.189 28.930 28.738 0.005 0.000 0.996 32 Q HN 0.558 nan 8.270 nan 0.000 0.524 33 K N -0.944 119.453 120.400 -0.005 0.000 2.399 33 K HA 0.248 4.568 4.320 0.001 0.000 0.196 33 K C 0.504 177.089 176.600 -0.026 0.000 1.103 33 K CA 0.432 56.711 56.287 -0.013 0.000 0.986 33 K CB 1.598 34.095 32.500 -0.005 0.000 0.952 33 K HN 0.105 nan 8.250 nan 0.000 0.541 34 G N 1.325 110.104 108.800 -0.036 0.000 2.368 34 G HA2 0.159 4.120 3.960 0.001 0.000 0.303 34 G HA3 0.159 4.120 3.960 0.001 0.000 0.303 34 G C -1.678 173.173 174.900 -0.080 0.000 1.590 34 G CA -0.980 44.082 45.100 -0.063 0.000 0.938 34 G HN -0.090 nan 8.290 nan 0.000 0.675 35 I N 1.078 121.557 120.570 -0.152 0.000 2.352 35 I HA 0.457 4.628 4.170 0.001 0.000 0.290 35 I C 0.316 176.419 176.117 -0.022 0.000 1.036 35 I CA -0.204 60.978 61.300 -0.197 0.000 1.336 35 I CB 1.033 38.714 38.000 -0.531 0.000 1.407 35 I HN 0.590 nan 8.210 nan 0.000 0.497 36 Q N 6.271 126.100 119.800 0.047 0.000 2.372 36 Q HA 0.383 4.724 4.340 0.001 0.000 0.273 36 Q C -0.765 175.132 176.000 -0.172 0.000 1.078 36 Q CA -0.866 54.933 55.803 -0.006 0.000 0.806 36 Q CB 2.094 30.821 28.738 -0.019 0.000 1.332 36 Q HN 0.443 nan 8.270 nan 0.000 0.435 37 K N 3.287 123.375 120.400 -0.520 0.000 2.202 37 K HA 0.446 4.766 4.320 0.001 0.000 0.264 37 K C -1.989 174.278 176.600 -0.555 0.000 1.010 37 K CA -1.241 54.329 56.287 -1.195 0.000 0.940 37 K CB -0.204 31.460 32.500 -1.393 0.000 0.983 37 K HN 0.563 nan 8.250 nan 0.000 0.475 46 Y N -0.573 119.766 120.300 0.064 0.000 2.571 46 Y HA 0.135 4.685 4.550 0.001 0.000 0.294 46 Y C 0.482 176.435 175.900 0.088 0.000 1.141 46 Y CA 0.953 59.090 58.100 0.062 0.000 1.308 46 Y CB 0.223 38.711 38.460 0.048 0.000 1.002 46 Y HN 0.472 nan 8.280 nan 0.000 0.551 47 D N -0.313 120.245 120.400 0.265 0.000 2.434 47 D HA 0.099 4.740 4.640 0.001 0.000 0.275 47 D C -0.180 176.255 176.300 0.225 0.000 1.172 47 D CA -0.090 54.071 54.000 0.268 0.000 0.916 47 D CB 0.263 41.316 40.800 0.422 0.000 1.041 47 D HN 0.208 nan 8.370 nan 0.000 0.501 48 D N 0.683 121.156 120.400 0.122 0.000 2.271 48 D HA -0.159 4.482 4.640 0.001 0.000 0.207 48 D C 1.313 177.645 176.300 0.053 0.000 0.983 48 D CA 0.973 55.024 54.000 0.085 0.000 0.878 48 D CB 0.461 41.285 40.800 0.039 0.000 0.920 48 D HN 0.450 nan 8.370 nan 0.000 0.479 49 D N -0.347 120.035 120.400 -0.030 0.000 2.149 49 D HA -0.157 4.484 4.640 0.001 0.000 0.198 49 D C 0.793 176.908 176.300 -0.309 0.000 0.990 49 D CA 0.831 54.681 54.000 -0.250 0.000 0.839 49 D CB -0.216 40.299 40.800 -0.475 0.000 0.948 49 D HN 0.506 nan 8.370 nan 0.000 0.460 50 W N 2.250 123.593 121.300 0.073 0.000 3.364 50 W HA 0.109 4.770 4.660 0.001 0.000 0.397 50 W C 0.250 176.876 176.519 0.179 0.000 1.107 50 W CA -0.744 56.666 57.345 0.108 0.000 1.892 50 W CB -0.377 29.184 29.460 0.169 0.000 1.027 50 W HN -0.168 nan 8.180 nan 0.000 0.761 51 K N 0.855 121.430 120.400 0.292 0.000 2.412 51 K HA 0.578 4.899 4.320 0.001 0.000 0.284 51 K C 0.425 177.206 176.600 0.301 0.000 1.046 51 K CA 0.231 56.740 56.287 0.370 0.000 0.999 51 K CB 0.581 33.274 32.500 0.322 0.000 0.941 51 K HN 0.039 nan 8.250 nan 0.000 0.474 52 G N 2.039 110.987 108.800 0.247 0.000 2.338 52 G HA2 0.244 4.204 3.960 0.001 0.000 0.295 52 G HA3 0.244 4.204 3.960 0.001 0.000 0.295 52 G C -2.054 172.371 174.900 -0.792 0.000 1.461 52 G CA -1.218 43.497 45.100 -0.642 0.000 0.817 52 G HN 0.536 nan 8.290 nan 0.000 0.556 53 F N 1.327 120.353 119.950 -1.540 0.000 2.424 53 F HA 0.723 5.250 4.527 0.001 0.000 0.356 53 F C -0.857 174.747 175.800 -0.327 0.000 1.110 53 F CA -0.899 56.519 58.000 -0.970 0.000 1.161 53 F CB 0.498 38.868 39.000 -1.050 0.000 1.115 53 F HN 0.359 nan 8.300 nan 0.000 0.507 54 Y N 4.534 124.349 120.300 -0.807 0.000 2.328 54 Y HA 0.472 5.023 4.550 0.001 0.000 0.337 54 Y C 0.358 175.953 175.900 -0.509 0.000 1.008 54 Y CA -0.384 57.415 58.100 -0.501 0.000 1.129 54 Y CB 1.508 39.784 38.460 -0.308 0.000 1.185 54 Y HN 0.687 nan 8.280 nan 0.000 0.476 55 S N 0.865 116.527 115.700 -0.063 0.000 2.811 55 S HA 0.863 5.334 4.470 0.001 0.000 0.311 55 S C -0.675 174.047 174.600 0.203 0.000 1.152 55 S CA -0.808 57.459 58.200 0.111 0.000 0.864 55 S CB 2.324 65.668 63.200 0.240 0.000 1.226 55 S HN 0.536 nan 8.310 nan 0.000 0.541 56 T N -0.365 114.330 114.554 0.235 0.000 2.868 56 T HA 0.395 4.745 4.350 0.001 0.000 0.306 56 T C -0.764 174.056 174.700 0.201 0.000 1.224 56 T CA -0.239 61.920 62.100 0.098 0.000 1.012 56 T CB 1.489 70.376 68.868 0.031 0.000 1.221 56 T HN 0.785 nan 8.240 nan 0.000 0.499 57 D N 1.817 122.247 120.400 0.050 0.000 2.363 57 D HA 0.000 4.641 4.640 0.001 0.000 0.226 57 D C 0.349 176.785 176.300 0.226 0.000 1.020 57 D CA 0.189 54.340 54.000 0.252 0.000 0.892 57 D CB 0.039 40.974 40.800 0.227 0.000 0.900 57 D HN 0.387 nan 8.370 nan 0.000 0.531 58 N N 1.088 119.837 118.700 0.083 0.000 2.442 58 N HA 0.041 4.782 4.740 0.001 0.000 0.274 58 N C 0.997 176.392 175.510 -0.192 0.000 1.002 58 N CA -0.371 52.643 53.050 -0.060 0.000 0.910 58 N CB 1.717 40.114 38.487 -0.149 0.000 1.244 58 N HN 0.073 nan 8.380 nan 0.000 0.492 59 K N 2.788 122.812 120.400 -0.628 0.000 2.209 59 K HA -0.133 4.188 4.320 0.001 0.000 0.204 59 K C 0.592 176.998 176.600 -0.324 0.000 1.048 59 K CA 1.233 57.022 56.287 -0.831 0.000 0.940 59 K CB -0.199 31.428 32.500 -1.455 0.000 0.729 59 K HN 0.406 nan 8.250 nan 0.000 0.451 60 Y N 2.427 122.662 120.300 -0.108 0.000 2.263 60 Y HA -0.095 4.456 4.550 0.001 0.000 0.292 60 Y C 2.025 177.919 175.900 -0.009 0.000 1.130 60 Y CA 0.911 58.987 58.100 -0.041 0.000 1.179 60 Y CB -0.448 37.919 38.460 -0.156 0.000 0.998 60 Y HN 0.127 nan 8.280 nan 0.000 0.532 61 D N -0.230 120.197 120.400 0.046 0.000 2.117 61 D HA -0.128 4.513 4.640 0.001 0.000 0.198 61 D C 2.316 178.733 176.300 0.195 0.000 0.982 61 D CA 1.352 55.360 54.000 0.013 0.000 0.828 61 D CB -0.414 40.191 40.800 -0.325 0.000 0.967 61 D HN 0.297 nan 8.370 nan 0.000 0.464 62 A N 1.361 124.281 122.820 0.167 0.000 1.917 62 A HA -0.159 4.162 4.320 0.001 0.000 0.219 62 A C 2.351 180.087 177.584 0.253 0.000 1.182 62 A CA 2.420 54.603 52.037 0.243 0.000 0.633 62 A CB -0.719 18.363 19.000 0.137 0.000 0.819 62 A HN 0.249 nan 8.150 nan 0.000 0.448 63 A N -0.464 122.497 122.820 0.236 0.000 1.883 63 A HA 0.059 4.380 4.320 0.001 0.000 0.217 63 A C 2.497 180.147 177.584 0.111 0.000 1.186 63 A CA 2.082 54.300 52.037 0.303 0.000 0.624 63 A CB -1.585 17.693 19.000 0.463 0.000 0.822 63 A HN 0.911 nan 8.150 nan 0.000 0.444 64 G N -1.505 107.279 108.800 -0.025 0.000 2.507 64 G HA2 -0.263 3.698 3.960 0.001 0.000 0.221 64 G HA3 -0.263 3.698 3.960 0.001 0.000 0.221 64 G C 1.127 175.847 174.900 -0.300 0.000 1.119 64 G CA 1.229 46.178 45.100 -0.251 0.000 0.751 64 G HN 0.635 nan 8.290 nan 0.000 0.574 65 Y N 1.208 121.514 120.300 0.010 0.000 2.465 65 Y HA 0.210 4.761 4.550 0.001 0.000 0.311 65 Y C 2.170 178.061 175.900 -0.015 0.000 1.204 65 Y CA 0.365 58.452 58.100 -0.021 0.000 1.272 65 Y CB 0.131 38.556 38.460 -0.060 0.000 1.083 65 Y HN 0.244 nan 8.280 nan 0.000 0.508 66 S N -1.023 114.747 115.700 0.117 0.000 2.622 66 S HA 0.238 4.708 4.470 0.001 0.000 0.236 66 S C 0.227 174.886 174.600 0.099 0.000 0.956 66 S CA -0.323 57.963 58.200 0.144 0.000 0.971 66 S CB -1.149 62.223 63.200 0.287 0.000 0.782 66 S HN 0.107 nan 8.310 nan 0.000 0.468 67 V N -1.177 118.762 119.914 0.042 0.000 2.713 67 V HA 0.558 4.679 4.120 0.001 0.000 0.307 67 V C -0.683 175.437 176.094 0.043 0.000 1.052 67 V CA -1.128 61.186 62.300 0.022 0.000 0.967 67 V CB 0.422 32.229 31.823 -0.027 0.000 1.019 67 V HN 0.117 nan 8.190 nan 0.000 0.459 68 D N 3.052 123.478 120.400 0.045 0.000 2.520 68 D HA 0.022 4.663 4.640 0.001 0.000 0.243 68 D C 0.918 177.242 176.300 0.041 0.000 1.160 68 D CA 0.764 54.795 54.000 0.052 0.000 0.877 68 D CB 0.212 41.040 40.800 0.046 0.000 1.150 68 D HN 0.799 nan 8.370 nan 0.000 0.494 69 N N 1.486 120.213 118.700 0.045 0.000 2.453 69 N HA -0.170 4.571 4.740 0.001 0.000 0.183 69 N C 1.520 177.049 175.510 0.031 0.000 1.041 69 N CA 0.909 53.980 53.050 0.036 0.000 0.900 69 N CB 0.318 38.827 38.487 0.036 0.000 0.961 69 N HN 0.411 nan 8.380 nan 0.000 0.443 70 E N -1.317 118.905 120.200 0.036 0.000 2.033 70 E HA 0.013 4.363 4.350 0.001 0.000 0.189 70 E C 0.420 177.035 176.600 0.025 0.000 0.979 70 E CA 0.782 57.201 56.400 0.032 0.000 0.802 70 E CB -0.754 28.968 29.700 0.038 0.000 0.763 70 E HN 0.450 nan 8.360 nan 0.000 0.449 71 N N 1.858 120.573 118.700 0.025 0.000 2.904 71 N HA 0.196 4.937 4.740 0.001 0.000 0.257 71 N C -2.166 173.353 175.510 0.015 0.000 1.363 71 N CA -1.307 51.755 53.050 0.019 0.000 0.856 71 N CB 1.978 40.477 38.487 0.020 0.000 1.166 71 N HN 0.294 nan 8.380 nan 0.000 0.499 72 P HA -0.135 nan 4.420 nan 0.000 0.218 72 P C 1.350 178.649 177.300 -0.001 0.000 1.149 72 P CA 0.890 63.992 63.100 0.004 0.000 0.817 72 P CB 0.593 32.295 31.700 0.004 0.000 0.785 73 L N 0.106 121.331 121.223 0.003 0.000 2.023 73 L HA -0.031 4.310 4.340 0.001 0.000 0.205 73 L C 1.867 178.738 176.870 0.002 0.000 1.073 73 L CA 2.095 56.937 54.840 0.002 0.000 0.745 73 L CB -0.834 41.227 42.059 0.004 0.000 0.900 73 L HN 0.117 nan 8.230 nan 0.000 0.435 74 S N -1.131 114.569 115.700 0.001 0.000 2.835 74 S HA 0.348 4.819 4.470 0.001 0.000 0.248 74 S C 0.429 175.029 174.600 0.001 0.000 1.070 74 S CA -0.318 57.879 58.200 -0.004 0.000 1.090 74 S CB 0.222 63.414 63.200 -0.013 0.000 0.978 74 S HN 0.221 nan 8.310 nan 0.000 0.510 75 G N 1.855 110.658 108.800 0.005 0.000 2.485 75 G HA2 0.528 4.489 3.960 0.001 0.000 0.260 75 G HA3 0.528 4.489 3.960 0.001 0.000 0.260 75 G C -0.465 174.442 174.900 0.011 0.000 1.459 75 G CA -0.706 44.402 45.100 0.014 0.000 1.060 75 G HN 0.508 nan 8.290 nan 0.000 0.546 76 K N -1.004 119.411 120.400 0.024 0.000 2.185 76 K HA 0.735 5.056 4.320 0.001 0.000 0.240 76 K C -0.214 176.411 176.600 0.041 0.000 0.983 76 K CA -0.489 55.815 56.287 0.029 0.000 0.873 76 K CB 1.611 34.138 32.500 0.045 0.000 1.118 76 K HN 0.565 nan 8.250 nan 0.000 0.441 77 A N 0.362 123.218 122.820 0.060 0.000 2.303 77 A HA 0.647 4.967 4.320 0.001 0.000 0.317 77 A C 0.667 178.396 177.584 0.241 0.000 1.149 77 A CA -0.078 52.043 52.037 0.140 0.000 0.822 77 A CB 0.683 19.717 19.000 0.057 0.000 1.131 77 A HN 0.738 nan 8.150 nan 0.000 0.493 78 G N 0.520 109.472 108.800 0.253 0.000 2.549 78 G HA2 0.539 4.499 3.960 0.001 0.000 0.219 78 G HA3 0.539 4.499 3.960 0.001 0.000 0.219 78 G C 0.586 175.476 174.900 -0.017 0.000 1.677 78 G CA 0.542 45.725 45.100 0.138 0.000 0.929 78 G HN 1.852 nan 8.290 nan 0.000 0.549 79 G N -2.356 106.368 108.800 -0.127 0.000 2.340 79 G HA2 0.470 4.430 3.960 0.001 0.000 0.299 79 G HA3 0.470 4.430 3.960 0.001 0.000 0.299 79 G C -2.191 172.518 174.900 -0.318 0.000 1.291 79 G CA -0.017 44.725 45.100 -0.598 0.000 0.841 79 G HN 0.819 nan 8.290 nan 0.000 0.500 80 V N 0.106 119.791 119.914 -0.382 0.000 2.656 80 V HA 0.783 4.904 4.120 0.001 0.000 0.307 80 V C 0.097 176.178 176.094 -0.022 0.000 1.051 80 V CA -0.583 61.648 62.300 -0.115 0.000 0.893 80 V CB 1.430 33.182 31.823 -0.119 0.000 0.999 80 V HN 1.480 nan 8.190 nan 0.000 0.426 81 V N 1.298 121.289 119.914 0.128 0.000 2.914 81 V HA 0.711 4.832 4.120 0.001 0.000 0.314 81 V C -0.633 175.589 176.094 0.214 0.000 1.084 81 V CA -1.029 61.353 62.300 0.137 0.000 0.963 81 V CB 1.903 33.801 31.823 0.125 0.000 1.025 81 V HN 0.858 nan 8.190 nan 0.000 0.432 82 K N 2.791 123.267 120.400 0.127 0.000 2.240 82 K HA 0.699 5.020 4.320 0.001 0.000 0.271 82 K C -0.725 175.824 176.600 -0.085 0.000 1.018 82 K CA -0.603 55.674 56.287 -0.015 0.000 0.874 82 K CB 1.693 34.146 32.500 -0.078 0.000 1.098 82 K HN 1.082 nan 8.250 nan 0.000 0.458 83 V N 0.985 120.818 119.914 -0.134 0.000 2.435 83 V HA 0.613 4.734 4.120 0.001 0.000 0.290 83 V C -0.633 175.295 176.094 -0.277 0.000 1.030 83 V CA -0.340 61.852 62.300 -0.179 0.000 0.881 83 V CB 1.536 33.271 31.823 -0.146 0.000 0.983 83 V HN 0.708 nan 8.190 nan 0.000 0.445 84 T N 4.499 118.904 114.554 -0.248 0.000 2.893 84 T HA 0.621 4.971 4.350 0.001 0.000 0.291 84 T C -1.275 173.344 174.700 -0.135 0.000 1.028 84 T CA -0.149 61.832 62.100 -0.198 0.000 0.995 84 T CB 1.415 70.212 68.868 -0.119 0.000 1.051 84 T HN 0.633 nan 8.240 nan 0.000 0.470 85 Y N 2.459 122.760 120.300 0.001 0.000 2.320 85 Y HA 0.406 4.957 4.550 0.001 0.000 0.334 85 Y C -2.140 173.779 175.900 0.032 0.000 1.055 85 Y CA -2.176 55.949 58.100 0.041 0.000 1.143 85 Y CB 1.008 39.539 38.460 0.118 0.000 1.193 85 Y HN 0.406 nan 8.280 nan 0.000 0.477 86 P HA 0.281 nan 4.420 nan 0.000 0.274 86 P C 0.372 177.729 177.300 0.096 0.000 1.231 86 P CA 0.531 63.694 63.100 0.106 0.000 0.790 86 P CB 0.979 32.724 31.700 0.074 0.000 0.951 87 G N 0.999 109.838 108.800 0.064 0.000 2.552 87 G HA2 -0.230 3.731 3.960 0.001 0.000 0.265 87 G HA3 -0.230 3.731 3.960 0.001 0.000 0.265 87 G C -0.972 173.956 174.900 0.048 0.000 1.234 87 G CA -0.461 44.666 45.100 0.044 0.000 0.944 87 G HN 0.557 nan 8.290 nan 0.000 0.568 88 L N 0.520 121.753 121.223 0.017 0.000 2.322 88 L HA 0.667 5.007 4.340 0.001 0.000 0.279 88 L C 0.185 177.019 176.870 -0.060 0.000 1.036 88 L CA -0.598 54.244 54.840 0.004 0.000 0.807 88 L CB 2.017 44.075 42.059 -0.002 0.000 1.226 88 L HN 0.634 nan 8.230 nan 0.000 0.433 89 T N 1.437 115.944 114.554 -0.078 0.000 2.879 89 T HA 0.282 4.633 4.350 0.001 0.000 0.290 89 T C -0.588 173.935 174.700 -0.294 0.000 0.993 89 T CA -0.723 61.226 62.100 -0.252 0.000 0.975 89 T CB 1.857 70.526 68.868 -0.332 0.000 0.981 89 T HN 0.283 nan 8.240 nan 0.000 0.439 90 K N 2.873 123.088 120.400 -0.307 0.000 2.262 90 K HA 0.485 4.805 4.320 0.001 0.000 0.282 90 K C -0.962 175.373 176.600 -0.442 0.000 1.066 90 K CA -0.495 55.619 56.287 -0.288 0.000 0.901 90 K CB 0.408 32.816 32.500 -0.153 0.000 1.089 90 K HN 0.354 nan 8.250 nan 0.000 0.476 91 V N 6.648 126.188 119.914 -0.625 0.000 2.318 91 V HA 0.268 4.389 4.120 0.001 0.000 0.271 91 V C -0.606 175.238 176.094 -0.417 0.000 1.030 91 V CA -0.843 61.046 62.300 -0.685 0.000 0.844 91 V CB 0.813 31.961 31.823 -1.124 0.000 1.015 91 V HN 0.632 nan 8.190 nan 0.000 0.460 92 L N 6.089 127.182 121.223 -0.217 0.000 2.288 92 L HA 0.656 4.997 4.340 0.001 0.000 0.283 92 L C 0.721 177.560 176.870 -0.052 0.000 1.072 92 L CA 0.126 54.904 54.840 -0.103 0.000 0.862 92 L CB 0.715 42.752 42.059 -0.037 0.000 1.245 92 L HN 0.676 nan 8.230 nan 0.000 0.432 93 A N 5.977 128.774 122.820 -0.038 0.000 2.440 93 A HA 0.548 4.869 4.320 0.001 0.000 0.251 93 A C -0.473 177.127 177.584 0.026 0.000 1.089 93 A CA -0.241 51.805 52.037 0.016 0.000 0.779 93 A CB 0.059 19.083 19.000 0.039 0.000 1.022 93 A HN 0.697 nan 8.150 nan 0.000 0.492 94 L N 2.323 123.574 121.223 0.046 0.000 2.334 94 L HA 0.378 4.719 4.340 0.001 0.000 0.276 94 L C 0.910 177.811 176.870 0.050 0.000 1.014 94 L CA -0.592 54.279 54.840 0.052 0.000 0.815 94 L CB 1.912 44.026 42.059 0.091 0.000 1.268 94 L HN 0.858 nan 8.230 nan 0.000 0.428 95 K N 1.209 121.636 120.400 0.044 0.000 2.418 95 K HA 0.089 4.410 4.320 0.001 0.000 0.195 95 K C 0.020 176.646 176.600 0.043 0.000 1.035 95 K CA 0.470 56.781 56.287 0.040 0.000 1.003 95 K CB 0.301 32.821 32.500 0.034 0.000 0.793 95 K HN 0.532 nan 8.250 nan 0.000 0.494 96 V N -1.776 118.174 119.914 0.059 0.000 3.159 96 V HA 0.273 4.393 4.120 0.001 0.000 0.308 96 V C -0.860 175.299 176.094 0.109 0.000 1.190 96 V CA -1.039 61.302 62.300 0.067 0.000 1.037 96 V CB 2.053 33.919 31.823 0.070 0.000 1.060 96 V HN 0.143 nan 8.190 nan 0.000 0.437 97 D N 0.321 120.774 120.400 0.089 0.000 2.501 97 D HA 0.043 4.684 4.640 0.001 0.000 0.224 97 D C -0.074 176.409 176.300 0.305 0.000 1.202 97 D CA -0.164 53.896 54.000 0.100 0.000 0.829 97 D CB 0.245 40.919 40.800 -0.210 0.000 1.023 97 D HN 0.625 nan 8.370 nan 0.000 0.499 98 N N 1.112 119.970 118.700 0.263 0.000 2.469 98 N HA 0.220 4.961 4.740 0.001 0.000 0.239 98 N C 1.043 176.701 175.510 0.247 0.000 1.053 98 N CA -0.052 53.148 53.050 0.249 0.000 0.937 98 N CB 1.587 40.153 38.487 0.131 0.000 1.163 98 N HN 0.078 nan 8.380 nan 0.000 0.509 99 A N 3.750 126.740 122.820 0.283 0.000 1.892 99 A HA -0.241 4.080 4.320 0.001 0.000 0.218 99 A C 1.940 179.511 177.584 -0.021 0.000 1.188 99 A CA 1.788 53.812 52.037 -0.021 0.000 0.631 99 A CB -0.515 18.340 19.000 -0.240 0.000 0.822 99 A HN 0.791 nan 8.150 nan 0.000 0.447 100 E N -0.424 119.793 120.200 0.028 0.000 2.058 100 E HA -0.148 4.203 4.350 0.001 0.000 0.194 100 E C 2.010 178.623 176.600 0.022 0.000 0.997 100 E CA 2.209 58.620 56.400 0.019 0.000 0.801 100 E CB -0.673 29.049 29.700 0.036 0.000 0.746 100 E HN 0.501 nan 8.360 nan 0.000 0.450 101 T N 0.447 115.025 114.554 0.041 0.000 2.821 101 T HA -0.056 4.295 4.350 0.001 0.000 0.267 101 T C 1.861 176.577 174.700 0.027 0.000 1.046 101 T CA 1.302 63.425 62.100 0.038 0.000 1.139 101 T CB -0.228 68.670 68.868 0.050 0.000 0.871 101 T HN 0.163 nan 8.240 nan 0.000 0.454 102 I N 0.681 121.266 120.570 0.024 0.000 2.202 102 I HA -0.173 3.998 4.170 0.001 0.000 0.242 102 I C 2.470 178.576 176.117 -0.019 0.000 1.091 102 I CA 1.348 62.647 61.300 -0.002 0.000 1.368 102 I CB -0.253 37.739 38.000 -0.013 0.000 1.058 102 I HN 0.198 nan 8.210 nan 0.000 0.410 103 K N 0.910 121.296 120.400 -0.023 0.000 2.057 103 K HA -0.168 4.153 4.320 0.001 0.000 0.207 103 K C 2.105 178.717 176.600 0.020 0.000 1.049 103 K CA 1.287 57.570 56.287 -0.006 0.000 0.931 103 K CB -0.118 32.369 32.500 -0.022 0.000 0.714 103 K HN 0.253 nan 8.250 nan 0.000 0.440 104 K N 0.938 121.348 120.400 0.017 0.000 1.978 104 K HA -0.140 4.181 4.320 0.001 0.000 0.214 104 K C 2.071 178.689 176.600 0.030 0.000 1.049 104 K CA 1.307 57.609 56.287 0.024 0.000 0.939 104 K CB -0.043 32.470 32.500 0.022 0.000 0.721 104 K HN 0.072 nan 8.250 nan 0.000 0.441 105 E N 0.756 120.971 120.200 0.024 0.000 2.204 105 E HA -0.137 4.214 4.350 0.001 0.000 0.195 105 E C 1.758 178.380 176.600 0.037 0.000 0.990 105 E CA 0.959 57.375 56.400 0.026 0.000 0.821 105 E CB 0.053 29.763 29.700 0.017 0.000 0.750 105 E HN 0.346 nan 8.360 nan 0.000 0.477 106 L N -0.254 120.987 121.223 0.029 0.000 2.607 106 L HA 0.195 4.535 4.340 0.001 0.000 0.228 106 L C 0.718 177.687 176.870 0.164 0.000 1.123 106 L CA 0.053 54.929 54.840 0.060 0.000 0.890 106 L CB -0.081 41.911 42.059 -0.111 0.000 1.103 106 L HN 0.054 nan 8.230 nan 0.000 0.468 107 G N 1.941 110.803 108.800 0.103 0.000 2.342 107 G HA2 -0.248 3.713 3.960 0.001 0.000 0.267 107 G HA3 -0.248 3.713 3.960 0.001 0.000 0.267 107 G C -0.391 174.579 174.900 0.117 0.000 0.922 107 G CA 0.243 45.400 45.100 0.094 0.000 1.342 107 G HN 0.258 nan 8.290 nan 0.000 0.430 108 L N -0.071 121.208 121.223 0.095 0.000 2.250 108 L HA 0.724 5.065 4.340 0.001 0.000 0.252 108 L C 1.017 177.919 176.870 0.053 0.000 1.054 108 L CA -0.998 53.903 54.840 0.102 0.000 0.856 108 L CB 1.677 43.807 42.059 0.119 0.000 1.443 108 L HN 0.367 nan 8.230 nan 0.000 0.427 109 S N 0.393 116.118 115.700 0.042 0.000 2.466 109 S HA 0.201 4.672 4.470 0.001 0.000 0.286 109 S C 0.784 175.386 174.600 0.003 0.000 1.221 109 S CA -0.453 57.758 58.200 0.019 0.000 1.091 109 S CB -0.200 63.008 63.200 0.014 0.000 0.956 109 S HN 0.525 nan 8.310 nan 0.000 0.501 110 L N 4.327 125.553 121.223 0.005 0.000 2.552 110 L HA 0.041 4.382 4.340 0.001 0.000 0.227 110 L C 1.969 178.835 176.870 -0.006 0.000 1.146 110 L CA 0.761 55.599 54.840 -0.002 0.000 0.858 110 L CB -0.552 41.511 42.059 0.006 0.000 0.969 110 L HN 0.766 nan 8.230 nan 0.000 0.451 111 T N -4.072 110.479 114.554 -0.005 0.000 3.145 111 T HA 0.254 4.604 4.350 0.001 0.000 0.255 111 T C 0.425 175.118 174.700 -0.011 0.000 1.039 111 T CA -0.215 61.882 62.100 -0.005 0.000 0.928 111 T CB 0.223 69.091 68.868 0.000 0.000 1.029 111 T HN 0.017 nan 8.240 nan 0.000 0.554 112 E N 1.877 122.064 120.200 -0.022 0.000 2.367 112 E HA 0.397 4.748 4.350 0.001 0.000 0.273 112 E C -3.002 173.562 176.600 -0.059 0.000 0.903 112 E CA -2.484 53.897 56.400 -0.031 0.000 0.764 112 E CB 2.200 31.884 29.700 -0.026 0.000 1.252 112 E HN 0.020 nan 8.360 nan 0.000 0.446 113 P HA -0.027 nan 4.420 nan 0.000 0.267 113 P C 0.861 178.054 177.300 -0.178 0.000 1.200 113 P CA -0.263 62.772 63.100 -0.108 0.000 0.772 113 P CB 0.953 32.613 31.700 -0.067 0.000 0.855 114 L N 3.394 124.441 121.223 -0.293 0.000 2.005 114 L HA -0.128 4.213 4.340 0.001 0.000 0.207 114 L C 2.228 178.852 176.870 -0.411 0.000 1.072 114 L CA 2.103 56.702 54.840 -0.402 0.000 0.744 114 L CB -1.318 40.362 42.059 -0.631 0.000 0.895 114 L HN 0.185 nan 8.230 nan 0.000 0.433 115 M N -0.510 118.866 119.600 -0.373 0.000 2.346 115 M HA -0.186 4.295 4.480 0.001 0.000 0.263 115 M C 2.144 178.318 176.300 -0.210 0.000 1.064 115 M CA 1.300 56.430 55.300 -0.284 0.000 1.083 115 M CB -1.103 31.397 32.600 -0.167 0.000 1.399 115 M HN 0.435 nan 8.290 nan 0.000 0.435 116 E N -0.440 119.667 120.200 -0.154 0.000 2.216 116 E HA -0.141 4.209 4.350 0.001 0.000 0.192 116 E C 1.946 178.467 176.600 -0.132 0.000 0.988 116 E CA 0.584 56.928 56.400 -0.093 0.000 0.834 116 E CB 0.159 29.832 29.700 -0.044 0.000 0.772 116 E HN 0.618 nan 8.360 nan 0.000 0.479 117 Q N -0.028 119.650 119.800 -0.204 0.000 2.245 117 Q HA -0.050 4.291 4.340 0.001 0.000 0.201 117 Q C 2.142 177.901 176.000 -0.401 0.000 0.955 117 Q CA 0.738 56.423 55.803 -0.197 0.000 0.870 117 Q CB 0.233 28.877 28.738 -0.156 0.000 0.945 117 Q HN 0.163 nan 8.270 nan 0.000 0.461 118 V N 0.629 120.137 119.914 -0.676 0.000 2.970 118 V HA -0.092 4.029 4.120 0.001 0.000 0.260 118 V C 1.887 177.784 176.094 -0.329 0.000 1.100 118 V CA 1.786 63.514 62.300 -0.954 0.000 1.122 118 V CB -0.316 31.060 31.823 -0.745 0.000 0.721 118 V HN 0.469 nan 8.190 nan 0.000 0.483 119 G N -0.144 108.546 108.800 -0.184 0.000 2.921 119 G HA2 0.021 3.981 3.960 0.001 0.000 0.213 119 G HA3 0.021 3.981 3.960 0.001 0.000 0.213 119 G C 0.812 175.710 174.900 -0.003 0.000 1.143 119 G CA 0.683 45.747 45.100 -0.060 0.000 0.764 119 G HN 0.552 nan 8.290 nan 0.000 0.542 120 T N -1.610 112.951 114.554 0.012 0.000 2.899 120 T HA 0.286 4.637 4.350 0.001 0.000 0.295 120 T C 0.955 175.708 174.700 0.088 0.000 1.033 120 T CA -0.112 62.018 62.100 0.050 0.000 1.084 120 T CB 2.022 70.925 68.868 0.059 0.000 0.979 120 T HN 0.225 nan 8.240 nan 0.000 0.532 121 E N 0.967 121.201 120.200 0.057 0.000 2.204 121 E HA -0.153 4.197 4.350 0.001 0.000 0.195 121 E C 1.935 178.567 176.600 0.053 0.000 0.990 121 E CA 1.306 57.734 56.400 0.046 0.000 0.821 121 E CB -0.028 29.684 29.700 0.020 0.000 0.750 121 E HN 0.796 nan 8.360 nan 0.000 0.477 122 E N 0.264 120.504 120.200 0.067 0.000 2.058 122 E HA -0.192 4.158 4.350 0.001 0.000 0.194 122 E C 1.619 178.264 176.600 0.074 0.000 0.997 122 E CA 1.017 57.447 56.400 0.050 0.000 0.801 122 E CB -0.260 29.477 29.700 0.062 0.000 0.746 122 E HN 0.224 nan 8.360 nan 0.000 0.450 123 F N 0.564 120.532 119.950 0.029 0.000 2.206 123 F HA 0.019 4.546 4.527 0.001 0.000 0.298 123 F C 1.785 177.639 175.800 0.089 0.000 1.090 123 F CA 0.964 59.038 58.000 0.123 0.000 1.323 123 F CB 0.097 39.176 39.000 0.132 0.000 1.028 123 F HN -0.067 nan 8.300 nan 0.000 0.492 124 I N 0.132 120.854 120.570 0.255 0.000 2.614 124 I HA -0.235 3.936 4.170 0.001 0.000 0.258 124 I C 2.351 178.466 176.117 -0.002 0.000 1.189 124 I CA 1.099 62.476 61.300 0.127 0.000 1.462 124 I CB -0.484 37.561 38.000 0.075 0.000 1.092 124 I HN 0.153 nan 8.210 nan 0.000 0.442 125 K N 1.533 121.906 120.400 -0.046 0.000 2.029 125 K HA -0.067 4.254 4.320 0.001 0.000 0.205 125 K C 2.308 178.787 176.600 -0.202 0.000 1.042 125 K CA 0.724 56.950 56.287 -0.101 0.000 0.949 125 K CB 0.054 32.502 32.500 -0.087 0.000 0.740 125 K HN 0.097 nan 8.250 nan 0.000 0.442 126 R N -0.435 119.862 120.500 -0.340 0.000 2.070 126 R HA -0.085 4.256 4.340 0.001 0.000 0.232 126 R C 2.019 177.872 176.300 -0.745 0.000 1.138 126 R CA 1.896 57.615 56.100 -0.634 0.000 0.936 126 R CB -0.300 29.408 30.300 -0.986 0.000 0.839 126 R HN 0.216 nan 8.270 nan 0.000 0.429 127 F N -0.896 118.821 119.950 -0.388 0.000 2.749 127 F HA 0.268 4.796 4.527 0.001 0.000 0.300 127 F C 2.089 177.757 175.800 -0.220 0.000 1.103 127 F CA 0.172 57.947 58.000 -0.375 0.000 1.342 127 F CB -0.082 38.504 39.000 -0.690 0.000 1.098 127 F HN 0.089 nan 8.300 nan 0.000 0.586 128 G N -0.778 107.988 108.800 -0.056 0.000 2.534 128 G HA2 -0.153 3.807 3.960 0.001 0.000 0.217 128 G HA3 -0.153 3.807 3.960 0.001 0.000 0.217 128 G C 0.472 175.343 174.900 -0.048 0.000 1.128 128 G CA 0.491 45.571 45.100 -0.033 0.000 0.784 128 G HN 0.252 nan 8.290 nan 0.000 0.542 129 D N -0.920 119.444 120.400 -0.061 0.000 2.792 129 D HA -0.187 4.454 4.640 0.001 0.000 0.231 129 D C 1.631 177.908 176.300 -0.037 0.000 1.160 129 D CA 1.897 55.869 54.000 -0.047 0.000 0.697 129 D CB -1.319 39.466 40.800 -0.025 0.000 1.070 129 D HN 0.854 nan 8.370 nan 0.000 0.426 130 G N -1.430 107.343 108.800 -0.044 0.000 2.376 130 G HA2 -0.081 3.880 3.960 0.001 0.000 0.208 130 G HA3 -0.081 3.880 3.960 0.001 0.000 0.208 130 G C 0.609 175.487 174.900 -0.036 0.000 1.032 130 G CA 0.440 45.520 45.100 -0.035 0.000 0.641 130 G HN 1.163 nan 8.290 nan 0.000 0.503 131 A N 0.742 123.534 122.820 -0.046 0.000 2.475 131 A HA 0.603 4.924 4.320 0.001 0.000 0.239 131 A C 1.740 179.286 177.584 -0.064 0.000 1.087 131 A CA 1.475 53.475 52.037 -0.062 0.000 0.779 131 A CB 0.223 19.163 19.000 -0.100 0.000 1.036 131 A HN 1.072 nan 8.150 nan 0.000 0.506 132 S N 0.328 115.982 115.700 -0.076 0.000 2.406 132 S HA -0.001 4.469 4.470 0.001 0.000 0.228 132 S C 0.977 175.524 174.600 -0.090 0.000 1.020 132 S CA 1.293 59.453 58.200 -0.067 0.000 0.965 132 S CB -0.236 62.931 63.200 -0.054 0.000 0.798 132 S HN 0.884 nan 8.310 nan 0.000 0.488 133 R N 0.084 120.486 120.500 -0.164 0.000 2.781 133 R HA 0.653 4.994 4.340 0.001 0.000 0.269 133 R C -1.929 174.234 176.300 -0.227 0.000 1.025 133 R CA -0.643 55.343 56.100 -0.189 0.000 0.914 133 R CB 0.526 30.653 30.300 -0.288 0.000 1.236 133 R HN -0.008 nan 8.270 nan 0.000 0.465 134 V N 0.464 120.277 119.914 -0.167 0.000 2.769 134 V HA 0.626 4.747 4.120 0.001 0.000 0.312 134 V C -0.561 175.411 176.094 -0.204 0.000 1.061 134 V CA -0.885 61.326 62.300 -0.148 0.000 0.931 134 V CB 2.127 33.998 31.823 0.080 0.000 1.010 134 V HN 0.534 nan 8.190 nan 0.000 0.433 135 V N 4.547 124.308 119.914 -0.255 0.000 2.588 135 V HA 0.455 4.576 4.120 0.001 0.000 0.304 135 V C -0.255 175.765 176.094 -0.123 0.000 1.042 135 V CA -0.554 61.633 62.300 -0.189 0.000 0.877 135 V CB 1.885 33.549 31.823 -0.265 0.000 0.996 135 V HN 0.628 nan 8.190 nan 0.000 0.425 136 L N 3.142 124.341 121.223 -0.041 0.000 2.371 136 L HA 0.532 4.872 4.340 0.001 0.000 0.272 136 L C 0.416 177.350 176.870 0.106 0.000 1.124 136 L CA 0.229 55.081 54.840 0.020 0.000 0.816 136 L CB 1.542 43.633 42.059 0.052 0.000 1.129 136 L HN 0.700 nan 8.230 nan 0.000 0.448 137 S N 4.020 119.783 115.700 0.105 0.000 2.647 137 S HA 0.709 5.179 4.470 0.001 0.000 0.300 137 S C -0.913 173.732 174.600 0.076 0.000 1.129 137 S CA -0.580 57.704 58.200 0.140 0.000 1.029 137 S CB 0.706 64.014 63.200 0.180 0.000 1.007 137 S HN 0.468 nan 8.310 nan 0.000 0.484 138 L N 5.252 126.502 121.223 0.044 0.000 2.371 138 L HA 0.633 4.973 4.340 0.001 0.000 0.262 138 L C -2.242 174.640 176.870 0.020 0.000 1.006 138 L CA -2.693 52.161 54.840 0.023 0.000 0.818 138 L CB 2.700 44.747 42.059 -0.019 0.000 1.354 138 L HN 0.489 nan 8.230 nan 0.000 0.415 139 P HA -0.071 nan 4.420 nan 0.000 0.262 139 P C 0.636 177.980 177.300 0.073 0.000 1.199 139 P CA 0.109 63.245 63.100 0.060 0.000 0.763 139 P CB 0.469 32.200 31.700 0.052 0.000 0.790 140 F N 4.107 124.030 119.950 -0.044 0.000 2.048 140 F HA -0.205 4.322 4.527 0.001 0.000 0.296 140 F C 1.060 176.847 175.800 -0.022 0.000 1.109 140 F CA 2.615 60.593 58.000 -0.036 0.000 1.214 140 F CB -0.324 38.666 39.000 -0.017 0.000 0.963 140 F HN 0.549 nan 8.300 nan 0.000 0.491 141 A N -1.433 121.440 122.820 0.089 0.000 2.536 141 A HA 0.468 4.789 4.320 0.001 0.000 0.293 141 A C -1.026 176.585 177.584 0.045 0.000 1.119 141 A CA -0.866 51.160 52.037 -0.018 0.000 0.654 141 A CB 0.453 19.429 19.000 -0.039 0.000 1.291 141 A HN -0.027 nan 8.150 nan 0.000 0.439 142 E N 0.338 120.549 120.200 0.019 0.000 2.290 142 E HA 0.432 4.782 4.350 0.001 0.000 0.277 142 E C 0.848 177.478 176.600 0.050 0.000 1.035 142 E CA 1.176 57.600 56.400 0.039 0.000 0.873 142 E CB 0.941 30.657 29.700 0.026 0.000 1.029 142 E HN 1.874 nan 8.360 nan 0.000 0.419 143 G N 2.566 111.403 108.800 0.061 0.000 2.131 143 G HA2 -0.242 3.719 3.960 0.001 0.000 0.223 143 G HA3 -0.242 3.719 3.960 0.001 0.000 0.223 143 G C 0.152 175.045 174.900 -0.012 0.000 0.990 143 G CA 0.330 45.441 45.100 0.018 0.000 0.671 143 G HN 0.681 nan 8.290 nan 0.000 0.521 144 S N -1.355 114.372 115.700 0.044 0.000 2.595 144 S HA 0.810 5.281 4.470 0.001 0.000 0.281 144 S C 0.853 175.484 174.600 0.052 0.000 1.117 144 S CA 0.579 58.809 58.200 0.049 0.000 0.873 144 S CB 1.875 65.165 63.200 0.150 0.000 1.108 144 S HN 1.267 nan 8.310 nan 0.000 0.477 145 S N 0.287 116.001 115.700 0.023 0.000 2.511 145 S HA 0.267 4.738 4.470 0.001 0.000 0.214 145 S C 0.622 175.237 174.600 0.025 0.000 0.997 145 S CA -0.297 57.922 58.200 0.030 0.000 0.908 145 S CB -0.269 62.940 63.200 0.014 0.000 0.803 145 S HN 0.592 nan 8.310 nan 0.000 0.504 146 S N 2.003 117.694 115.700 -0.015 0.000 2.593 146 S HA 0.551 5.022 4.470 0.001 0.000 0.269 146 S C 0.129 174.733 174.600 0.007 0.000 1.334 146 S CA -0.293 57.853 58.200 -0.090 0.000 1.015 146 S CB 1.319 64.299 63.200 -0.367 0.000 0.912 146 S HN 0.644 nan 8.310 nan 0.000 0.541 147 V N -0.138 119.735 119.914 -0.069 0.000 3.046 147 V HA 0.702 4.823 4.120 0.001 0.000 0.316 147 V C -0.596 175.426 176.094 -0.119 0.000 1.104 147 V CA -0.956 61.309 62.300 -0.060 0.000 1.006 147 V CB 1.817 33.558 31.823 -0.137 0.000 1.058 147 V HN 0.868 nan 8.190 nan 0.000 0.440 148 E N 1.159 121.335 120.200 -0.040 0.000 2.151 148 E HA 0.457 4.808 4.350 0.001 0.000 0.275 148 E C -1.903 174.649 176.600 -0.080 0.000 0.936 148 E CA -0.724 55.685 56.400 0.014 0.000 0.777 148 E CB 1.347 31.106 29.700 0.098 0.000 1.108 148 E HN 0.739 nan 8.360 nan 0.000 0.401 149 Y N 4.087 124.465 120.300 0.129 0.000 2.341 149 Y HA 0.347 4.898 4.550 0.001 0.000 0.340 149 Y C 0.047 175.879 175.900 -0.114 0.000 0.997 149 Y CA -0.901 57.246 58.100 0.079 0.000 1.149 149 Y CB 0.843 39.439 38.460 0.226 0.000 1.171 149 Y HN 0.403 nan 8.280 nan 0.000 0.494 150 I N 4.933 125.476 120.570 -0.045 0.000 2.330 150 I HA 0.288 4.458 4.170 0.001 0.000 0.286 150 I C -0.419 175.579 176.117 -0.199 0.000 1.025 150 I CA -0.563 60.486 61.300 -0.420 0.000 1.197 150 I CB 0.522 38.265 38.000 -0.429 0.000 1.358 150 I HN 0.538 nan 8.210 nan 0.000 0.467 151 N N 5.227 123.818 118.700 -0.180 0.000 2.509 151 N HA 0.161 4.902 4.740 0.001 0.000 0.287 151 N C -0.479 174.932 175.510 -0.166 0.000 1.121 151 N CA -0.507 52.529 53.050 -0.024 0.000 0.977 151 N CB 1.600 40.204 38.487 0.195 0.000 1.167 151 N HN 0.585 nan 8.380 nan 0.000 0.476 152 N N 1.036 119.690 118.700 -0.077 0.000 2.513 152 N HA -0.011 4.729 4.740 0.001 0.000 0.268 152 N C 0.649 176.161 175.510 0.004 0.000 1.180 152 N CA -0.083 52.923 53.050 -0.073 0.000 0.948 152 N CB 0.739 39.203 38.487 -0.039 0.000 1.083 152 N HN 0.574 nan 8.380 nan 0.000 0.455 153 W N 1.927 123.264 121.300 0.061 0.000 2.342 153 W HA -0.171 4.490 4.660 0.001 0.000 0.297 153 W C 2.167 178.702 176.519 0.027 0.000 1.213 153 W CA 0.462 57.842 57.345 0.058 0.000 1.251 153 W CB 0.154 29.646 29.460 0.055 0.000 1.136 153 W HN 0.679 nan 8.180 nan 0.000 0.526 154 E N 0.086 120.443 120.200 0.262 0.000 2.016 154 E HA -0.206 4.145 4.350 0.001 0.000 0.190 154 E C 2.140 178.817 176.600 0.128 0.000 0.985 154 E CA 1.440 57.934 56.400 0.156 0.000 0.802 154 E CB -0.547 29.214 29.700 0.102 0.000 0.762 154 E HN 0.023 nan 8.360 nan 0.000 0.448 155 Q N -0.047 119.822 119.800 0.115 0.000 2.248 155 Q HA -0.107 4.234 4.340 0.001 0.000 0.208 155 Q C 1.923 178.072 176.000 0.247 0.000 0.984 155 Q CA 1.438 57.322 55.803 0.135 0.000 0.875 155 Q CB -0.582 28.202 28.738 0.077 0.000 0.910 155 Q HN 0.378 nan 8.270 nan 0.000 0.433 156 A N 0.570 123.498 122.820 0.180 0.000 2.239 156 A HA -0.097 4.223 4.320 0.001 0.000 0.209 156 A C 1.822 179.365 177.584 -0.068 0.000 1.171 156 A CA 0.693 52.744 52.037 0.024 0.000 0.768 156 A CB -0.136 18.792 19.000 -0.120 0.000 0.790 156 A HN 0.233 nan 8.150 nan 0.000 0.478 157 K N -0.250 120.165 120.400 0.026 0.000 2.296 157 K HA 0.139 4.460 4.320 0.001 0.000 0.200 157 K C 1.869 178.459 176.600 -0.017 0.000 1.048 157 K CA 0.761 57.044 56.287 -0.007 0.000 0.966 157 K CB -0.097 32.419 32.500 0.027 0.000 0.754 157 K HN 0.385 nan 8.250 nan 0.000 0.466 158 A N 1.152 123.993 122.820 0.036 0.000 2.209 158 A HA 0.022 4.343 4.320 0.001 0.000 0.212 158 A C 0.752 178.344 177.584 0.013 0.000 1.158 158 A CA 0.381 52.456 52.037 0.065 0.000 0.742 158 A CB -0.436 18.659 19.000 0.158 0.000 0.790 158 A HN 0.122 nan 8.150 nan 0.000 0.472 159 L N 0.745 121.889 121.223 -0.132 0.000 2.452 159 L HA 0.165 4.506 4.340 0.001 0.000 0.267 159 L C -0.029 176.736 176.870 -0.175 0.000 1.188 159 L CA -0.234 54.438 54.840 -0.280 0.000 0.821 159 L CB 1.078 42.829 42.059 -0.514 0.000 1.102 159 L HN 0.101 nan 8.230 nan 0.000 0.470 160 S N 1.675 117.282 115.700 -0.156 0.000 2.520 160 S HA 0.386 4.856 4.470 0.001 0.000 0.324 160 S C -0.301 174.231 174.600 -0.113 0.000 1.069 160 S CA -0.705 57.434 58.200 -0.102 0.000 1.121 160 S CB 1.288 64.450 63.200 -0.064 0.000 0.971 160 S HN 0.257 nan 8.310 nan 0.000 0.463 161 V N 4.996 124.851 119.914 -0.097 0.000 2.432 161 V HA 0.326 4.447 4.120 0.001 0.000 0.271 161 V C 0.337 176.407 176.094 -0.041 0.000 1.046 161 V CA -0.358 61.898 62.300 -0.074 0.000 0.945 161 V CB 0.509 32.292 31.823 -0.066 0.000 0.992 161 V HN 0.898 nan 8.190 nan 0.000 0.471 162 E N 4.983 125.166 120.200 -0.028 0.000 2.248 162 E HA 0.552 4.903 4.350 0.001 0.000 0.267 162 E C -1.100 175.504 176.600 0.006 0.000 0.877 162 E CA -1.102 55.290 56.400 -0.013 0.000 0.759 162 E CB 2.739 32.428 29.700 -0.017 0.000 1.182 162 E HN 0.425 nan 8.360 nan 0.000 0.418 163 L N 2.111 123.335 121.223 0.001 0.000 2.426 163 L HA 0.127 4.468 4.340 0.001 0.000 0.271 163 L C 0.773 177.643 176.870 -0.001 0.000 1.169 163 L CA 0.379 55.215 54.840 -0.007 0.000 0.836 163 L CB 0.654 42.696 42.059 -0.029 0.000 1.112 163 L HN 0.609 nan 8.230 nan 0.000 0.465 164 E N 3.623 123.815 120.200 -0.014 0.000 2.228 164 E HA 0.295 4.646 4.350 0.001 0.000 0.197 164 E C -0.533 176.007 176.600 -0.099 0.000 0.909 164 E CA 0.403 56.802 56.400 -0.002 0.000 0.911 164 E CB 0.620 30.362 29.700 0.070 0.000 0.887 164 E HN 0.541 nan 8.360 nan 0.000 0.481 165 I N 0.054 120.467 120.570 -0.262 0.000 2.841 165 I HA 0.283 4.454 4.170 0.001 0.000 0.298 165 I C -1.813 173.950 176.117 -0.590 0.000 1.304 165 I CA -0.610 60.429 61.300 -0.436 0.000 1.019 165 I CB 2.244 39.785 38.000 -0.765 0.000 1.282 165 I HN -0.132 nan 8.210 nan 0.000 0.432 166 N N 4.993 123.399 118.700 -0.489 0.000 2.576 166 N HA 0.356 5.097 4.740 0.001 0.000 0.269 166 N C -0.264 175.068 175.510 -0.297 0.000 1.058 166 N CA -0.429 52.367 53.050 -0.424 0.000 0.860 166 N CB 0.760 39.134 38.487 -0.187 0.000 1.249 166 N HN 0.422 nan 8.380 nan 0.000 0.525 167 F N 1.331 121.230 119.950 -0.085 0.000 2.146 167 F HA -0.049 4.479 4.527 0.001 0.000 0.298 167 F C 2.408 178.193 175.800 -0.025 0.000 1.096 167 F CA 0.721 58.684 58.000 -0.061 0.000 1.275 167 F CB -0.539 38.416 39.000 -0.075 0.000 1.008 167 F HN 0.594 nan 8.300 nan 0.000 0.480 168 E N 0.038 120.322 120.200 0.140 0.000 2.160 168 E HA -0.208 4.143 4.350 0.001 0.000 0.195 168 E C 1.828 178.460 176.600 0.054 0.000 0.991 168 E CA 1.675 58.127 56.400 0.086 0.000 0.810 168 E CB -0.159 29.575 29.700 0.057 0.000 0.742 168 E HN 0.311 nan 8.360 nan 0.000 0.466 169 T N -0.069 114.503 114.554 0.030 0.000 2.962 169 T HA -0.074 4.277 4.350 0.001 0.000 0.270 169 T C 1.698 176.420 174.700 0.038 0.000 1.088 169 T CA 0.869 62.980 62.100 0.019 0.000 1.127 169 T CB -0.123 68.739 68.868 -0.010 0.000 0.883 169 T HN 0.098 nan 8.240 nan 0.000 0.493 170 R N 0.170 120.709 120.500 0.066 0.000 2.299 170 R HA 0.162 4.502 4.340 0.001 0.000 0.197 170 R C 1.690 178.030 176.300 0.067 0.000 0.971 170 R CA 0.438 56.584 56.100 0.075 0.000 1.030 170 R CB -0.208 30.159 30.300 0.112 0.000 0.932 170 R HN 0.376 nan 8.270 nan 0.000 0.477 171 G N 1.790 110.627 108.800 0.062 0.000 2.352 171 G HA2 -0.374 3.586 3.960 0.001 0.000 0.295 171 G HA3 -0.374 3.586 3.960 0.001 0.000 0.295 171 G C -0.275 174.656 174.900 0.053 0.000 0.991 171 G CA 0.780 45.912 45.100 0.052 0.000 0.796 171 G HN 0.334 nan 8.290 nan 0.000 0.511 172 K N -0.026 120.412 120.400 0.063 0.000 2.270 172 K HA 0.317 4.638 4.320 0.001 0.000 0.276 172 K C 1.174 177.803 176.600 0.048 0.000 1.023 172 K CA -0.720 55.603 56.287 0.060 0.000 0.955 172 K CB 0.712 33.257 32.500 0.075 0.000 0.975 172 K HN 0.291 nan 8.250 nan 0.000 0.471 173 R N 0.970 121.496 120.500 0.043 0.000 2.678 173 R HA -0.130 4.211 4.340 0.001 0.000 0.264 173 R C 1.260 177.567 176.300 0.011 0.000 0.995 173 R CA 1.223 57.341 56.100 0.030 0.000 1.098 173 R CB -0.152 30.166 30.300 0.030 0.000 0.949 173 R HN 0.971 nan 8.270 nan 0.000 0.422 174 G N 2.091 110.892 108.800 0.001 0.000 2.690 174 G HA2 -0.408 3.553 3.960 0.001 0.000 0.334 174 G HA3 -0.408 3.553 3.960 0.001 0.000 0.334 174 G C 0.171 175.063 174.900 -0.014 0.000 1.250 174 G CA 0.923 46.013 45.100 -0.017 0.000 0.994 174 G HN 0.693 nan 8.290 nan 0.000 0.549 175 Q N 0.445 120.231 119.800 -0.022 0.000 2.135 175 Q HA 0.255 4.596 4.340 0.001 0.000 0.231 175 Q C 1.005 176.994 176.000 -0.018 0.000 0.817 175 Q CA 0.074 55.850 55.803 -0.045 0.000 1.073 175 Q CB 0.777 29.494 28.738 -0.035 0.000 1.176 175 Q HN 0.542 nan 8.270 nan 0.000 0.478 176 D N 1.963 122.366 120.400 0.005 0.000 2.133 176 D HA -0.234 4.407 4.640 0.001 0.000 0.192 176 D C 1.880 178.217 176.300 0.061 0.000 1.001 176 D CA 1.794 55.828 54.000 0.058 0.000 0.844 176 D CB -0.070 40.788 40.800 0.096 0.000 0.944 176 D HN 0.378 nan 8.370 nan 0.000 0.447 177 A N 0.851 123.681 122.820 0.017 0.000 1.892 177 A HA -0.251 4.070 4.320 0.001 0.000 0.218 177 A C 2.220 179.695 177.584 -0.181 0.000 1.188 177 A CA 2.204 54.259 52.037 0.029 0.000 0.631 177 A CB -0.794 18.280 19.000 0.125 0.000 0.822 177 A HN 0.303 nan 8.150 nan 0.000 0.447 178 M N -1.890 117.343 119.600 -0.611 0.000 2.080 178 M HA -0.207 4.274 4.480 0.001 0.000 0.260 178 M C 2.001 177.996 176.300 -0.507 0.000 1.068 178 M CA 2.062 56.665 55.300 -1.162 0.000 1.109 178 M CB -0.277 31.610 32.600 -1.188 0.000 1.342 178 M HN 0.479 nan 8.290 nan 0.000 0.405 179 Y N 0.292 120.472 120.300 -0.201 0.000 2.373 179 Y HA -0.128 4.423 4.550 0.001 0.000 0.293 179 Y C 2.261 178.178 175.900 0.027 0.000 1.129 179 Y CA 1.272 59.329 58.100 -0.072 0.000 1.226 179 Y CB -0.426 37.986 38.460 -0.080 0.000 1.000 179 Y HN 0.318 nan 8.280 nan 0.000 0.549 180 E N -0.801 119.519 120.200 0.201 0.000 2.110 180 E HA -0.227 4.124 4.350 0.001 0.000 0.193 180 E C 1.856 178.562 176.600 0.177 0.000 0.988 180 E CA 1.219 57.735 56.400 0.192 0.000 0.804 180 E CB -0.489 29.323 29.700 0.187 0.000 0.745 180 E HN 0.527 nan 8.360 nan 0.000 0.458 181 Y N 0.323 120.660 120.300 0.061 0.000 2.114 181 Y HA -0.195 4.355 4.550 0.001 0.000 0.284 181 Y C 1.974 177.913 175.900 0.066 0.000 1.143 181 Y CA 1.817 60.003 58.100 0.142 0.000 1.135 181 Y CB -0.204 38.407 38.460 0.251 0.000 0.980 181 Y HN 0.021 nan 8.280 nan 0.000 0.499 182 M N -0.435 119.194 119.600 0.049 0.000 2.213 182 M HA -0.192 4.289 4.480 0.001 0.000 0.263 182 M C 2.343 178.449 176.300 -0.324 0.000 1.062 182 M CA 1.535 56.738 55.300 -0.162 0.000 1.105 182 M CB -0.495 32.114 32.600 0.015 0.000 1.385 182 M HN 0.408 nan 8.290 nan 0.000 0.417 183 A N 0.105 122.845 122.820 -0.134 0.000 2.070 183 A HA -0.191 4.130 4.320 0.001 0.000 0.220 183 A C 1.992 179.433 177.584 -0.238 0.000 1.159 183 A CA 1.345 53.312 52.037 -0.116 0.000 0.656 183 A CB -0.604 18.399 19.000 0.006 0.000 0.800 183 A HN 0.584 nan 8.150 nan 0.000 0.453 184 Q N -0.605 118.981 119.800 -0.356 0.000 2.170 184 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 184 Q C 2.393 178.087 176.000 -0.509 0.000 0.976 184 Q CA 1.098 56.683 55.803 -0.365 0.000 0.858 184 Q CB -0.458 28.093 28.738 -0.313 0.000 0.907 184 Q HN 0.712 nan 8.270 nan 0.000 0.433 185 A N 0.966 123.228 122.820 -0.930 0.000 1.940 185 A HA -0.278 4.043 4.320 0.001 0.000 0.221 185 A C 2.371 179.783 177.584 -0.287 0.000 1.190 185 A CA 1.967 53.575 52.037 -0.714 0.000 0.647 185 A CB -0.967 17.632 19.000 -0.668 0.000 0.821 185 A HN 0.704 nan 8.150 nan 0.000 0.457 186 c N -3.349 115.113 118.600 -0.230 0.000 2.689 186 c HA 0.686 5.257 4.570 0.001 0.000 0.336 186 c C 1.996 176.022 174.090 -0.106 0.000 1.304 186 c CA 0.023 56.272 56.329 -0.134 0.000 1.860 186 c CB -0.733 41.712 42.510 -0.108 0.000 2.405 186 c HN 0.774 nan 8.230 nan 0.000 0.557 187 A N 1.712 124.462 122.820 -0.117 0.000 2.958 187 A HA 0.552 4.873 4.320 0.001 0.000 0.247 187 A C 1.019 178.565 177.584 -0.064 0.000 1.679 187 A CA 0.681 52.669 52.037 -0.082 0.000 1.345 187 A CB -1.278 17.677 19.000 -0.075 0.000 1.013 187 A HN 0.757 nan 8.150 nan 0.000 0.641 201 c N 2.352 120.903 118.600 -0.081 0.000 3.226 201 c HA 0.512 5.083 4.570 0.001 0.000 0.365 201 c C -1.413 172.626 174.090 -0.085 0.000 1.027 201 c CA -0.409 55.876 56.329 -0.074 0.000 1.319 201 c CB -1.519 40.948 42.510 -0.071 0.000 1.718 201 c HN 0.820 nan 8.230 nan 0.000 0.554 202 I N 5.233 125.748 120.570 -0.092 0.000 2.389 202 I HA 0.263 4.434 4.170 0.001 0.000 0.295 202 I C 0.407 176.502 176.117 -0.036 0.000 1.117 202 I CA 0.841 62.074 61.300 -0.111 0.000 1.317 202 I CB -0.014 37.852 38.000 -0.224 0.000 1.431 202 I HN 0.570 nan 8.210 nan 0.000 0.521 203 N N 7.819 126.491 118.700 -0.047 0.000 2.706 203 N HA 0.432 5.173 4.740 0.001 0.000 0.240 203 N C -1.091 174.390 175.510 -0.048 0.000 1.039 203 N CA -0.305 52.733 53.050 -0.019 0.000 0.888 203 N CB 0.508 38.974 38.487 -0.034 0.000 1.128 203 N HN 0.415 nan 8.380 nan 0.000 0.512 204 L N 0.232 121.425 121.223 -0.050 0.000 2.358 204 L HA 0.481 4.822 4.340 0.001 0.000 0.268 204 L C 0.277 177.022 176.870 -0.208 0.000 1.032 204 L CA -0.888 53.823 54.840 -0.215 0.000 0.805 204 L CB 1.164 42.947 42.059 -0.460 0.000 1.253 204 L HN 0.312 nan 8.230 nan 0.000 0.452 205 D N 0.141 120.373 120.400 -0.280 0.000 2.477 205 D HA 0.109 4.750 4.640 0.001 0.000 0.239 205 D C 0.331 176.492 176.300 -0.232 0.000 1.102 205 D CA -0.343 53.566 54.000 -0.153 0.000 0.901 205 D CB 0.653 41.392 40.800 -0.101 0.000 1.026 205 D HN 0.365 nan 8.370 nan 0.000 0.515 206 W N 1.953 123.241 121.300 -0.020 0.000 2.421 206 W HA -0.105 4.556 4.660 0.001 0.000 0.270 206 W C 1.831 178.322 176.519 -0.047 0.000 1.233 206 W CA 0.077 57.394 57.345 -0.048 0.000 1.226 206 W CB 0.239 29.668 29.460 -0.052 0.000 1.121 206 W HN 0.370 nan 8.180 nan 0.000 0.579 207 D N -0.192 120.281 120.400 0.123 0.000 2.084 207 D HA -0.172 4.469 4.640 0.001 0.000 0.194 207 D C 2.303 178.611 176.300 0.013 0.000 0.990 207 D CA 1.591 55.633 54.000 0.069 0.000 0.826 207 D CB -0.708 40.122 40.800 0.049 0.000 0.971 207 D HN -0.051 nan 8.370 nan 0.000 0.453 208 V N 1.213 121.107 119.914 -0.034 0.000 2.287 208 V HA -0.246 3.875 4.120 0.001 0.000 0.248 208 V C 2.542 178.580 176.094 -0.094 0.000 1.053 208 V CA 1.268 63.526 62.300 -0.069 0.000 1.027 208 V CB -0.375 31.389 31.823 -0.098 0.000 0.646 208 V HN 0.204 nan 8.190 nan 0.000 0.447 209 I N -0.649 119.830 120.570 -0.152 0.000 2.361 209 I HA -0.257 3.914 4.170 0.001 0.000 0.251 209 I C 2.671 178.755 176.117 -0.056 0.000 1.133 209 I CA 1.531 62.724 61.300 -0.179 0.000 1.413 209 I CB -0.379 37.375 38.000 -0.411 0.000 1.073 209 I HN 0.224 nan 8.210 nan 0.000 0.424 210 R N 0.411 120.920 120.500 0.016 0.000 2.092 210 R HA -0.142 4.199 4.340 0.001 0.000 0.231 210 R C 1.820 178.117 176.300 -0.004 0.000 1.119 210 R CA 1.585 57.702 56.100 0.029 0.000 0.970 210 R CB -0.315 30.018 30.300 0.055 0.000 0.864 210 R HN 0.311 nan 8.270 nan 0.000 0.440 211 D N 0.427 120.818 120.400 -0.015 0.000 2.078 211 D HA -0.120 4.521 4.640 0.001 0.000 0.193 211 D C 1.707 177.987 176.300 -0.034 0.000 0.990 211 D CA 1.335 55.321 54.000 -0.022 0.000 0.827 211 D CB 0.069 40.853 40.800 -0.025 0.000 0.975 211 D HN 0.082 nan 8.370 nan 0.000 0.451 212 K N -0.122 120.248 120.400 -0.050 0.000 2.063 212 K HA -0.118 4.203 4.320 0.001 0.000 0.208 212 K C 2.157 178.723 176.600 -0.057 0.000 1.048 212 K CA 1.414 57.664 56.287 -0.060 0.000 0.928 212 K CB -0.364 32.087 32.500 -0.081 0.000 0.713 212 K HN 0.134 nan 8.250 nan 0.000 0.442 213 T N 1.620 116.143 114.554 -0.051 0.000 2.684 213 T HA -0.191 4.159 4.350 0.001 0.000 0.267 213 T C 1.843 176.529 174.700 -0.023 0.000 1.036 213 T CA 1.494 63.572 62.100 -0.037 0.000 1.148 213 T CB -0.118 68.734 68.868 -0.028 0.000 0.863 213 T HN 0.312 nan 8.240 nan 0.000 0.436 214 K N 0.574 120.963 120.400 -0.018 0.000 2.063 214 K HA -0.161 4.160 4.320 0.001 0.000 0.208 214 K C 2.238 178.826 176.600 -0.020 0.000 1.048 214 K CA 1.724 58.004 56.287 -0.013 0.000 0.928 214 K CB -0.422 32.070 32.500 -0.013 0.000 0.713 214 K HN 0.275 nan 8.250 nan 0.000 0.442 215 T N 1.494 116.031 114.554 -0.029 0.000 2.746 215 T HA -0.097 4.254 4.350 0.001 0.000 0.267 215 T C 1.714 176.383 174.700 -0.051 0.000 1.039 215 T CA 1.564 63.644 62.100 -0.033 0.000 1.142 215 T CB -0.058 68.789 68.868 -0.035 0.000 0.866 215 T HN 0.365 nan 8.240 nan 0.000 0.444 216 K N 0.601 120.960 120.400 -0.069 0.000 2.097 216 K HA 0.102 4.422 4.320 0.001 0.000 0.205 216 K C 2.262 178.795 176.600 -0.112 0.000 1.050 216 K CA 0.911 57.127 56.287 -0.118 0.000 0.938 216 K CB -0.295 32.132 32.500 -0.122 0.000 0.718 216 K HN 0.329 nan 8.250 nan 0.000 0.442 217 I N 2.056 122.597 120.570 -0.049 0.000 2.226 217 I HA -0.300 3.871 4.170 0.001 0.000 0.245 217 I C 2.714 178.826 176.117 -0.007 0.000 1.100 217 I CA 1.538 62.832 61.300 -0.010 0.000 1.374 217 I CB -0.413 37.604 38.000 0.027 0.000 1.057 217 I HN 0.318 nan 8.210 nan 0.000 0.413 218 E N 0.653 120.846 120.200 -0.011 0.000 2.152 218 E HA -0.147 4.203 4.350 0.001 0.000 0.192 218 E C 2.059 178.660 176.600 0.002 0.000 0.983 218 E CA 1.458 57.861 56.400 0.004 0.000 0.818 218 E CB -0.207 29.495 29.700 0.004 0.000 0.758 218 E HN 0.300 nan 8.360 nan 0.000 0.467 219 S N 1.004 116.680 115.700 -0.040 0.000 2.387 219 S HA -0.003 4.468 4.470 0.001 0.000 0.226 219 S C 1.952 176.518 174.600 -0.058 0.000 1.026 219 S CA 0.805 58.981 58.200 -0.040 0.000 0.972 219 S CB -0.164 62.969 63.200 -0.111 0.000 0.814 219 S HN 0.230 nan 8.310 nan 0.000 0.477 220 L N 1.029 122.153 121.223 -0.166 0.000 2.044 220 L HA -0.055 4.285 4.340 0.001 0.000 0.205 220 L C 2.363 179.281 176.870 0.080 0.000 1.075 220 L CA 1.161 55.927 54.840 -0.123 0.000 0.747 220 L CB -0.428 41.545 42.059 -0.144 0.000 0.903 220 L HN 0.199 nan 8.230 nan 0.000 0.435 221 K N -0.128 120.315 120.400 0.072 0.000 2.152 221 K HA -0.144 4.176 4.320 0.001 0.000 0.206 221 K C 1.216 177.884 176.600 0.113 0.000 1.048 221 K CA 0.975 57.325 56.287 0.104 0.000 0.933 221 K CB 0.052 32.599 32.500 0.079 0.000 0.721 221 K HN 0.145 nan 8.250 nan 0.000 0.447 222 E N 0.414 120.683 120.200 0.115 0.000 2.394 222 E HA 0.009 4.360 4.350 0.001 0.000 0.191 222 E C -0.760 175.945 176.600 0.175 0.000 1.044 222 E CA 0.110 56.579 56.400 0.116 0.000 0.939 222 E CB -0.024 29.729 29.700 0.088 0.000 1.089 222 E HN 0.237 nan 8.360 nan 0.000 0.456 223 H N -0.681 118.440 119.070 0.086 0.000 2.467 223 H HA 0.374 4.931 4.556 0.001 0.000 0.326 223 H C 1.456 176.812 175.328 0.048 0.000 1.094 223 H CA 0.036 56.138 56.048 0.090 0.000 1.253 223 H CB 1.296 31.173 29.762 0.191 0.000 1.439 223 H HN 0.087 nan 8.280 nan 0.000 0.479 224 G N 5.013 113.593 108.800 -0.366 0.000 2.672 224 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 224 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 224 G C -0.779 173.969 174.900 -0.254 0.000 1.238 224 G CA 0.831 45.760 45.100 -0.284 0.000 0.791 224 G HN 0.584 nan 8.290 nan 0.000 0.606 225 P HA -0.104 nan 4.420 nan 0.000 0.216 225 P C 1.973 179.244 177.300 -0.048 0.000 1.154 225 P CA 1.008 64.007 63.100 -0.167 0.000 0.865 225 P CB -0.032 31.578 31.700 -0.150 0.000 0.789 226 I N -0.238 120.334 120.570 0.003 0.000 2.142 226 I HA -0.230 3.941 4.170 0.001 0.000 0.240 226 I C 2.046 178.241 176.117 0.130 0.000 1.078 226 I CA 1.781 63.118 61.300 0.061 0.000 1.343 226 I CB -1.434 36.645 38.000 0.130 0.000 1.046 226 I HN 0.063 nan 8.210 nan 0.000 0.405 227 K N 0.577 121.033 120.400 0.093 0.000 2.063 227 K HA -0.250 4.071 4.320 0.001 0.000 0.208 227 K C 1.862 178.515 176.600 0.088 0.000 1.048 227 K CA 1.926 58.269 56.287 0.094 0.000 0.928 227 K CB -0.380 32.153 32.500 0.054 0.000 0.713 227 K HN 0.304 nan 8.250 nan 0.000 0.442 228 N N 1.477 120.206 118.700 0.049 0.000 2.069 228 N HA -0.233 4.508 4.740 0.001 0.000 0.191 228 N C 1.702 177.273 175.510 0.102 0.000 1.031 228 N CA 1.754 54.833 53.050 0.047 0.000 0.852 228 N CB -0.013 38.476 38.487 0.004 0.000 1.018 228 N HN -0.065 nan 8.380 nan 0.000 0.423 229 K N 0.085 120.569 120.400 0.141 0.000 2.116 229 K HA 0.142 4.463 4.320 0.001 0.000 0.203 229 K C 1.951 178.776 176.600 0.376 0.000 1.052 229 K CA 0.970 57.403 56.287 0.245 0.000 0.952 229 K CB -0.218 32.411 32.500 0.215 0.000 0.729 229 K HN 0.250 nan 8.250 nan 0.000 0.446 230 M N 0.591 120.395 119.600 0.339 0.000 2.267 230 M HA -0.189 4.292 4.480 0.001 0.000 0.263 230 M C 1.924 178.331 176.300 0.179 0.000 1.063 230 M CA 1.978 57.467 55.300 0.314 0.000 1.090 230 M CB -0.349 32.391 32.600 0.234 0.000 1.392 230 M HN 0.305 nan 8.290 nan 0.000 0.422 231 S N -0.350 115.431 115.700 0.135 0.000 2.406 231 S HA -0.089 4.381 4.470 0.001 0.000 0.228 231 S C 1.440 176.064 174.600 0.039 0.000 1.020 231 S CA 0.773 59.013 58.200 0.067 0.000 0.965 231 S CB -0.486 62.747 63.200 0.055 0.000 0.798 231 S HN 0.523 nan 8.310 nan 0.000 0.488 232 E N 1.679 121.933 120.200 0.089 0.000 2.515 232 E HA 0.059 4.410 4.350 0.001 0.000 0.201 232 E C 0.337 176.862 176.600 -0.125 0.000 1.071 232 E CA 0.091 56.524 56.400 0.055 0.000 0.880 232 E CB -0.041 29.762 29.700 0.172 0.000 0.828 232 E HN 0.456 nan 8.360 nan 0.000 0.540 233 S N 1.764 117.312 115.700 -0.254 0.000 2.510 233 S HA 0.050 4.521 4.470 0.001 0.000 0.279 233 S C -1.395 172.998 174.600 -0.345 0.000 1.284 233 S CA -1.493 56.323 58.200 -0.639 0.000 1.059 233 S CB 0.788 63.717 63.200 -0.451 0.000 0.901 233 S HN -0.018 nan 8.310 nan 0.000 0.491 234 P HA -0.044 nan 4.420 nan 0.000 0.230 234 P C 0.221 177.437 177.300 -0.140 0.000 1.158 234 P CA 0.668 63.658 63.100 -0.183 0.000 0.769 234 P CB -0.473 31.134 31.700 -0.154 0.000 0.807 235 N N -1.246 117.355 118.700 -0.165 0.000 2.758 235 N HA -0.194 4.547 4.740 0.001 0.000 0.245 235 N C 0.219 175.684 175.510 -0.074 0.000 1.059 235 N CA 1.296 54.283 53.050 -0.106 0.000 0.900 235 N CB -0.676 37.766 38.487 -0.075 0.000 1.145 235 N HN 0.423 nan 8.380 nan 0.000 0.590 236 K N -0.149 120.207 120.400 -0.073 0.000 2.400 236 K HA 0.425 4.746 4.320 0.001 0.000 0.246 236 K C -0.558 176.010 176.600 -0.053 0.000 0.995 236 K CA -0.511 55.744 56.287 -0.054 0.000 0.840 236 K CB 1.041 33.515 32.500 -0.044 0.000 1.293 236 K HN -0.164 nan 8.250 nan 0.000 0.445 237 T N 1.066 115.594 114.554 -0.043 0.000 2.903 237 T HA 0.146 4.496 4.350 0.001 0.000 0.299 237 T C 0.372 175.050 174.700 -0.036 0.000 1.041 237 T CA 0.117 62.194 62.100 -0.039 0.000 1.138 237 T CB -0.221 68.627 68.868 -0.034 0.000 1.040 237 T HN 0.521 nan 8.240 nan 0.000 0.524 238 V N -0.071 119.824 119.914 -0.032 0.000 3.182 238 V HA 0.839 4.960 4.120 0.001 0.000 0.308 238 V C 0.102 176.187 176.094 -0.015 0.000 1.240 238 V CA -1.332 60.953 62.300 -0.025 0.000 1.063 238 V CB 1.779 33.585 31.823 -0.028 0.000 1.076 238 V HN 0.907 nan 8.190 nan 0.000 0.446 239 S N 0.009 115.704 115.700 -0.008 0.000 2.572 239 S HA 0.144 4.614 4.470 0.001 0.000 0.279 239 S C 0.901 175.504 174.600 0.005 0.000 1.341 239 S CA 0.442 58.640 58.200 -0.002 0.000 1.043 239 S CB 0.584 63.785 63.200 0.001 0.000 0.887 239 S HN 1.214 nan 8.310 nan 0.000 0.516 240 E N 1.096 121.298 120.200 0.004 0.000 2.268 240 E HA -0.209 4.142 4.350 0.001 0.000 0.195 240 E C 1.111 177.725 176.600 0.023 0.000 0.995 240 E CA 1.201 57.608 56.400 0.010 0.000 0.836 240 E CB -0.252 29.450 29.700 0.003 0.000 0.763 240 E HN 0.772 nan 8.360 nan 0.000 0.491 241 E N 1.093 121.306 120.200 0.021 0.000 2.047 241 E HA -0.137 4.214 4.350 0.001 0.000 0.191 241 E C 1.820 178.444 176.600 0.039 0.000 0.987 241 E CA 1.253 57.670 56.400 0.028 0.000 0.799 241 E CB 0.017 29.730 29.700 0.021 0.000 0.752 241 E HN 0.034 nan 8.360 nan 0.000 0.449 242 K N 0.148 120.570 120.400 0.037 0.000 2.228 242 K HA 0.121 4.441 4.320 0.001 0.000 0.202 242 K C 1.652 178.299 176.600 0.078 0.000 1.051 242 K CA 0.905 57.222 56.287 0.050 0.000 0.960 242 K CB -0.218 32.301 32.500 0.031 0.000 0.743 242 K HN 0.129 nan 8.250 nan 0.000 0.458 243 A N 1.020 123.880 122.820 0.066 0.000 1.855 243 A HA -0.183 4.138 4.320 0.001 0.000 0.215 243 A C 1.884 179.545 177.584 0.129 0.000 1.191 243 A CA 1.702 53.796 52.037 0.095 0.000 0.613 243 A CB -0.422 18.609 19.000 0.052 0.000 0.829 243 A HN 0.273 nan 8.150 nan 0.000 0.442 244 K N -0.796 119.657 120.400 0.088 0.000 2.020 244 K HA -0.219 4.101 4.320 0.001 0.000 0.212 244 K C 2.285 178.944 176.600 0.099 0.000 1.050 244 K CA 1.612 57.950 56.287 0.085 0.000 0.929 244 K CB -0.232 32.307 32.500 0.065 0.000 0.714 244 K HN 0.363 nan 8.250 nan 0.000 0.443 245 Q N -0.191 119.670 119.800 0.102 0.000 2.197 245 Q HA -0.205 4.136 4.340 0.001 0.000 0.207 245 Q C 1.909 177.999 176.000 0.150 0.000 0.984 245 Q CA 1.500 57.368 55.803 0.108 0.000 0.869 245 Q CB -0.358 28.438 28.738 0.097 0.000 0.906 245 Q HN 0.455 nan 8.270 nan 0.000 0.426 246 Y N 0.699 121.039 120.300 0.066 0.000 2.153 246 Y HA -0.118 4.432 4.550 0.001 0.000 0.289 246 Y C 2.044 178.027 175.900 0.139 0.000 1.127 246 Y CA 1.185 59.336 58.100 0.084 0.000 1.131 246 Y CB -0.491 37.997 38.460 0.046 0.000 0.995 246 Y HN 0.002 nan 8.280 nan 0.000 0.505 247 L N 0.230 121.412 121.223 -0.069 0.000 2.079 247 L HA -0.222 4.118 4.340 0.001 0.000 0.210 247 L C 2.313 179.233 176.870 0.084 0.000 1.081 247 L CA 1.818 56.613 54.840 -0.074 0.000 0.752 247 L CB -0.625 41.458 42.059 0.040 0.000 0.896 247 L HN 0.302 nan 8.230 nan 0.000 0.433 248 E N 0.047 120.294 120.200 0.079 0.000 2.106 248 E HA -0.198 4.152 4.350 0.001 0.000 0.192 248 E C 2.042 178.710 176.600 0.113 0.000 0.984 248 E CA 1.019 57.475 56.400 0.094 0.000 0.806 248 E CB -0.002 29.732 29.700 0.058 0.000 0.750 248 E HN 0.583 nan 8.360 nan 0.000 0.458 249 E N 0.200 120.437 120.200 0.061 0.000 2.112 249 E HA -0.131 4.219 4.350 0.001 0.000 0.190 249 E C 1.827 178.436 176.600 0.014 0.000 0.979 249 E CA 0.514 56.941 56.400 0.044 0.000 0.814 249 E CB -0.128 29.605 29.700 0.054 0.000 0.762 249 E HN 0.176 nan 8.360 nan 0.000 0.460 250 F N 1.774 121.587 119.950 -0.228 0.000 2.171 250 F HA -0.233 4.295 4.527 0.001 0.000 0.300 250 F C 2.404 178.144 175.800 -0.101 0.000 1.090 250 F CA 1.647 59.498 58.000 -0.248 0.000 1.293 250 F CB -0.157 38.556 39.000 -0.479 0.000 1.013 250 F HN 0.091 nan 8.300 nan 0.000 0.486 251 H N 0.631 119.715 119.070 0.023 0.000 2.253 251 H HA -0.233 4.324 4.556 0.001 0.000 0.296 251 H C 2.275 177.516 175.328 -0.145 0.000 1.074 251 H CA 2.321 58.338 56.048 -0.051 0.000 1.263 251 H CB -0.861 28.911 29.762 0.016 0.000 1.363 251 H HN 0.451 nan 8.280 nan 0.000 0.489 252 Q N -0.230 119.617 119.800 0.079 0.000 2.133 252 Q HA -0.157 4.184 4.340 0.001 0.000 0.208 252 Q C 2.138 178.062 176.000 -0.126 0.000 0.991 252 Q CA 2.557 58.365 55.803 0.008 0.000 0.867 252 Q CB 0.038 28.810 28.738 0.058 0.000 0.911 252 Q HN 0.492 nan 8.270 nan 0.000 0.417 253 T N 0.363 114.821 114.554 -0.161 0.000 2.701 253 T HA -0.103 4.248 4.350 0.001 0.000 0.263 253 T C 1.786 176.339 174.700 -0.245 0.000 1.040 253 T CA 1.379 63.372 62.100 -0.178 0.000 1.147 253 T CB -0.472 68.282 68.868 -0.189 0.000 0.865 253 T HN 0.496 nan 8.240 nan 0.000 0.426 254 A N 1.256 123.809 122.820 -0.445 0.000 1.940 254 A HA -0.053 4.268 4.320 0.001 0.000 0.219 254 A C 2.183 179.582 177.584 -0.308 0.000 1.176 254 A CA 1.305 53.078 52.037 -0.439 0.000 0.631 254 A CB -0.860 17.744 19.000 -0.661 0.000 0.814 254 A HN 0.398 nan 8.150 nan 0.000 0.446 255 L N -0.465 120.529 121.223 -0.382 0.000 2.362 255 L HA -0.065 4.275 4.340 0.001 0.000 0.219 255 L C 1.840 178.609 176.870 -0.168 0.000 1.134 255 L CA 1.583 56.232 54.840 -0.318 0.000 0.807 255 L CB -0.461 41.342 42.059 -0.426 0.000 0.927 255 L HN 0.283 nan 8.230 nan 0.000 0.447 256 E N -1.153 118.969 120.200 -0.131 0.000 2.208 256 E HA -0.130 4.221 4.350 0.001 0.000 0.193 256 E C 0.569 177.122 176.600 -0.080 0.000 0.988 256 E CA 0.218 56.571 56.400 -0.079 0.000 0.828 256 E CB -0.501 29.169 29.700 -0.049 0.000 0.763 256 E HN 0.468 nan 8.360 nan 0.000 0.478 257 H N 2.640 121.590 119.070 -0.201 0.000 3.125 257 H HA -0.054 4.503 4.556 0.001 0.000 0.310 257 H C -1.378 173.818 175.328 -0.219 0.000 0.980 257 H CA -0.785 55.076 56.048 -0.311 0.000 1.422 257 H CB 1.033 30.553 29.762 -0.403 0.000 1.432 257 H HN -0.078 nan 8.280 nan 0.000 0.577 258 P HA -0.210 nan 4.420 nan 0.000 0.217 258 P C 1.070 178.400 177.300 0.052 0.000 1.151 258 P CA 1.231 64.291 63.100 -0.067 0.000 0.849 258 P CB 0.393 32.005 31.700 -0.146 0.000 0.787 259 E N -0.082 120.260 120.200 0.237 0.000 2.160 259 E HA -0.086 4.264 4.350 0.001 0.000 0.195 259 E C 1.779 178.360 176.600 -0.032 0.000 0.991 259 E CA 0.872 57.304 56.400 0.054 0.000 0.810 259 E CB -0.304 29.355 29.700 -0.069 0.000 0.742 259 E HN 0.427 nan 8.360 nan 0.000 0.466 260 L N 1.519 122.721 121.223 -0.034 0.000 2.728 260 L HA 0.080 4.420 4.340 0.001 0.000 0.235 260 L C 1.956 178.783 176.870 -0.072 0.000 1.197 260 L CA -0.175 54.616 54.840 -0.083 0.000 0.992 260 L CB -0.211 41.774 42.059 -0.123 0.000 1.263 260 L HN 0.012 nan 8.230 nan 0.000 0.484 261 S N 0.031 115.701 115.700 -0.050 0.000 2.359 261 S HA -0.253 4.218 4.470 0.001 0.000 0.223 261 S C 1.625 176.195 174.600 -0.049 0.000 1.039 261 S CA 1.456 59.628 58.200 -0.047 0.000 1.042 261 S CB -0.235 62.942 63.200 -0.039 0.000 0.915 261 S HN 0.446 nan 8.310 nan 0.000 0.439 262 E N 1.072 121.237 120.200 -0.057 0.000 2.204 262 E HA 0.032 4.382 4.350 0.001 0.000 0.195 262 E C 1.908 178.464 176.600 -0.073 0.000 0.990 262 E CA 0.654 57.019 56.400 -0.060 0.000 0.821 262 E CB -0.345 29.312 29.700 -0.071 0.000 0.750 262 E HN 0.419 nan 8.360 nan 0.000 0.477 263 L N 1.085 122.251 121.223 -0.096 0.000 2.072 263 L HA -0.076 4.265 4.340 0.001 0.000 0.205 263 L C 2.037 178.884 176.870 -0.038 0.000 1.079 263 L CA 1.732 56.507 54.840 -0.108 0.000 0.752 263 L CB -0.245 41.737 42.059 -0.128 0.000 0.906 263 L HN -0.075 nan 8.230 nan 0.000 0.436 264 K N -1.398 118.974 120.400 -0.046 0.000 2.160 264 K HA -0.181 4.140 4.320 0.001 0.000 0.206 264 K C 1.670 178.282 176.600 0.020 0.000 1.047 264 K CA 1.894 58.169 56.287 -0.020 0.000 0.930 264 K CB -0.048 32.428 32.500 -0.040 0.000 0.720 264 K HN 0.425 nan 8.250 nan 0.000 0.450 265 T N 0.460 115.023 114.554 0.015 0.000 2.814 265 T HA -0.078 4.272 4.350 0.001 0.000 0.254 265 T C 1.714 176.456 174.700 0.071 0.000 1.037 265 T CA 1.332 63.452 62.100 0.033 0.000 1.143 265 T CB -0.087 68.789 68.868 0.015 0.000 0.866 265 T HN 0.267 nan 8.240 nan 0.000 0.431 266 V N 0.120 120.082 119.914 0.080 0.000 3.305 266 V HA 0.020 4.140 4.120 0.001 0.000 0.269 266 V C 1.892 178.149 176.094 0.272 0.000 1.157 266 V CA 1.424 63.817 62.300 0.154 0.000 1.157 266 V CB -1.257 30.648 31.823 0.136 0.000 0.772 266 V HN 0.344 nan 8.190 nan 0.000 0.498 267 T N 0.808 115.503 114.554 0.235 0.000 3.040 267 T HA 0.223 4.573 4.350 0.001 0.000 0.252 267 T C 1.801 176.646 174.700 0.240 0.000 1.064 267 T CA 0.912 63.213 62.100 0.336 0.000 1.110 267 T CB 0.062 69.089 68.868 0.265 0.000 0.921 267 T HN 0.635 nan 8.240 nan 0.000 0.480 268 G N 0.758 109.646 108.800 0.148 0.000 2.470 268 G HA2 -0.146 3.814 3.960 0.001 0.000 0.220 268 G HA3 -0.146 3.814 3.960 0.001 0.000 0.220 268 G C 1.500 176.439 174.900 0.065 0.000 1.121 268 G CA 1.215 46.373 45.100 0.097 0.000 0.766 268 G HN 0.404 nan 8.290 nan 0.000 0.553 269 T N 0.211 114.801 114.554 0.060 0.000 2.898 269 T HA 0.054 4.404 4.350 0.001 0.000 0.241 269 T C 1.109 175.772 174.700 -0.062 0.000 1.024 269 T CA -0.172 61.934 62.100 0.009 0.000 1.174 269 T CB -0.144 68.734 68.868 0.016 0.000 0.873 269 T HN 0.172 nan 8.240 nan 0.000 0.422 270 N N 2.154 120.766 118.700 -0.148 0.000 2.468 270 N HA 0.072 4.812 4.740 0.001 0.000 0.265 270 N C -2.124 173.182 175.510 -0.339 0.000 1.199 270 N CA -1.438 51.378 53.050 -0.390 0.000 0.928 270 N CB 1.582 39.511 38.487 -0.929 0.000 1.059 270 N HN -0.017 nan 8.380 nan 0.000 0.467 271 P HA -0.112 nan 4.420 nan 0.000 0.216 271 P C 1.452 178.656 177.300 -0.161 0.000 1.150 271 P CA 0.627 63.636 63.100 -0.151 0.000 0.837 271 P CB 0.393 32.022 31.700 -0.118 0.000 0.786 272 V N -1.002 118.722 119.914 -0.318 0.000 2.380 272 V HA -0.224 3.897 4.120 0.001 0.000 0.251 272 V C 1.585 177.699 176.094 0.033 0.000 1.063 272 V CA 1.702 63.866 62.300 -0.228 0.000 1.055 272 V CB -1.223 30.367 31.823 -0.388 0.000 0.657 272 V HN 0.034 nan 8.190 nan 0.000 0.455 273 F N 0.382 120.326 119.950 -0.011 0.000 2.731 273 F HA 0.523 5.050 4.527 0.001 0.000 0.304 273 F C 1.224 177.136 175.800 0.187 0.000 1.133 273 F CA -0.788 57.275 58.000 0.104 0.000 1.380 273 F CB -1.707 37.366 39.000 0.122 0.000 1.079 273 F HN 0.041 nan 8.300 nan 0.000 0.550 274 A N 0.378 123.326 122.820 0.214 0.000 2.406 274 A HA 0.467 4.788 4.320 0.001 0.000 0.243 274 A C 1.936 179.537 177.584 0.029 0.000 1.082 274 A CA 0.335 52.438 52.037 0.111 0.000 0.786 274 A CB -0.139 18.882 19.000 0.036 0.000 1.029 274 A HN 0.423 nan 8.150 nan 0.000 0.495 275 G N -0.052 108.578 108.800 -0.283 0.000 2.448 275 G HA2 0.045 4.006 3.960 0.001 0.000 0.219 275 G HA3 0.045 4.006 3.960 0.001 0.000 0.219 275 G C 1.431 176.157 174.900 -0.291 0.000 1.127 275 G CA 1.385 45.918 45.100 -0.944 0.000 0.766 275 G HN 1.218 nan 8.290 nan 0.000 0.552 276 A N 1.161 123.928 122.820 -0.089 0.000 1.969 276 A HA -0.055 4.265 4.320 0.001 0.000 0.218 276 A C 2.274 179.896 177.584 0.064 0.000 1.169 276 A CA 1.700 53.740 52.037 0.005 0.000 0.635 276 A CB -0.305 18.704 19.000 0.015 0.000 0.810 276 A HN 0.338 nan 8.150 nan 0.000 0.445 277 N N -1.169 117.581 118.700 0.084 0.000 2.171 277 N HA -0.110 4.631 4.740 0.001 0.000 0.184 277 N C 1.459 177.081 175.510 0.186 0.000 1.021 277 N CA 1.380 54.501 53.050 0.118 0.000 0.854 277 N CB -0.556 37.984 38.487 0.087 0.000 0.994 277 N HN 0.614 nan 8.380 nan 0.000 0.426 278 Y N 1.424 121.778 120.300 0.089 0.000 2.242 278 Y HA -0.038 4.513 4.550 0.001 0.000 0.291 278 Y C 2.377 178.424 175.900 0.245 0.000 1.137 278 Y CA 1.089 59.317 58.100 0.214 0.000 1.181 278 Y CB -0.394 38.212 38.460 0.244 0.000 0.989 278 Y HN 0.043 nan 8.280 nan 0.000 0.527 279 A N -0.078 122.918 122.820 0.294 0.000 1.877 279 A HA -0.139 4.181 4.320 0.001 0.000 0.216 279 A C 2.407 180.091 177.584 0.167 0.000 1.186 279 A CA 1.847 54.003 52.037 0.198 0.000 0.620 279 A CB -1.262 17.810 19.000 0.120 0.000 0.822 279 A HN 0.381 nan 8.150 nan 0.000 0.443 280 A N -1.459 121.457 122.820 0.160 0.000 2.015 280 A HA -0.130 4.191 4.320 0.001 0.000 0.219 280 A C 2.045 179.728 177.584 0.166 0.000 1.163 280 A CA 1.230 53.345 52.037 0.130 0.000 0.646 280 A CB -0.780 18.289 19.000 0.114 0.000 0.806 280 A HN 0.887 nan 8.150 nan 0.000 0.448 281 W N 0.782 122.112 121.300 0.051 0.000 2.378 281 W HA -0.129 4.532 4.660 0.001 0.000 0.313 281 W C 2.162 178.715 176.519 0.058 0.000 1.197 281 W CA 1.661 59.036 57.345 0.050 0.000 1.304 281 W CB -0.459 29.020 29.460 0.032 0.000 1.148 281 W HN 0.400 nan 8.180 nan 0.000 0.494 282 A N 0.975 123.829 122.820 0.057 0.000 1.917 282 A HA -0.234 4.087 4.320 0.001 0.000 0.219 282 A C 2.099 179.579 177.584 -0.173 0.000 1.182 282 A CA 2.731 54.711 52.037 -0.095 0.000 0.633 282 A CB -1.208 17.833 19.000 0.068 0.000 0.819 282 A HN 0.192 nan 8.150 nan 0.000 0.448 283 V N 0.731 120.596 119.914 -0.081 0.000 2.427 283 V HA -0.236 3.885 4.120 0.001 0.000 0.248 283 V C 2.313 178.328 176.094 -0.131 0.000 1.051 283 V CA 2.000 64.253 62.300 -0.079 0.000 1.048 283 V CB -0.973 30.839 31.823 -0.018 0.000 0.666 283 V HN 0.549 nan 8.190 nan 0.000 0.456 284 N N 0.427 119.026 118.700 -0.169 0.000 2.084 284 N HA -0.135 4.605 4.740 0.001 0.000 0.190 284 N C 1.859 177.202 175.510 -0.278 0.000 1.030 284 N CA 1.520 54.453 53.050 -0.195 0.000 0.849 284 N CB -0.598 37.778 38.487 -0.184 0.000 1.012 284 N HN 0.341 nan 8.380 nan 0.000 0.423 285 V N 1.860 121.499 119.914 -0.458 0.000 2.287 285 V HA -0.252 3.869 4.120 0.001 0.000 0.248 285 V C 2.468 178.421 176.094 -0.234 0.000 1.053 285 V CA 1.957 64.022 62.300 -0.392 0.000 1.027 285 V CB -1.088 30.421 31.823 -0.524 0.000 0.646 285 V HN 0.320 nan 8.190 nan 0.000 0.447 286 A N -0.905 121.787 122.820 -0.213 0.000 1.940 286 A HA -0.312 4.009 4.320 0.001 0.000 0.219 286 A C 2.156 179.655 177.584 -0.143 0.000 1.176 286 A CA 2.094 54.036 52.037 -0.159 0.000 0.631 286 A CB -0.506 18.420 19.000 -0.124 0.000 0.814 286 A HN 0.661 nan 8.150 nan 0.000 0.446 287 Q N -0.667 119.055 119.800 -0.131 0.000 2.297 287 Q HA -0.049 4.292 4.340 0.001 0.000 0.204 287 Q C 1.884 177.821 176.000 -0.106 0.000 0.962 287 Q CA 1.554 57.295 55.803 -0.104 0.000 0.879 287 Q CB -0.130 28.558 28.738 -0.084 0.000 0.947 287 Q HN 0.762 nan 8.270 nan 0.000 0.462 288 V N -3.181 116.658 119.914 -0.125 0.000 3.565 288 V HA 0.198 4.319 4.120 0.001 0.000 0.260 288 V C 0.662 176.673 176.094 -0.137 0.000 1.231 288 V CA -0.139 62.096 62.300 -0.110 0.000 1.100 288 V CB 0.171 31.941 31.823 -0.088 0.000 0.807 288 V HN -0.017 nan 8.190 nan 0.000 0.454 289 I N 3.581 124.032 120.570 -0.198 0.000 2.428 289 I HA 0.557 4.727 4.170 0.001 0.000 0.289 289 I C -0.254 175.694 176.117 -0.282 0.000 1.019 289 I CA 0.057 61.172 61.300 -0.308 0.000 1.351 289 I CB 1.136 38.779 38.000 -0.596 0.000 1.412 289 I HN 0.583 nan 8.210 nan 0.000 0.513 290 D N 2.317 122.563 120.400 -0.255 0.000 2.592 290 D HA 0.372 5.013 4.640 0.001 0.000 0.263 290 D C 0.560 176.747 176.300 -0.189 0.000 1.132 290 D CA -0.748 53.139 54.000 -0.189 0.000 0.996 290 D CB 0.617 41.343 40.800 -0.123 0.000 1.442 290 D HN 0.223 nan 8.370 nan 0.000 0.486 291 S N -0.546 115.076 115.700 -0.130 0.000 2.380 291 S HA -0.287 4.184 4.470 0.001 0.000 0.229 291 S C 1.477 176.026 174.600 -0.085 0.000 1.043 291 S CA 1.839 59.980 58.200 -0.098 0.000 1.038 291 S CB -0.429 62.735 63.200 -0.060 0.000 0.872 291 S HN 0.699 nan 8.310 nan 0.000 0.456 292 E N 0.620 120.775 120.200 -0.075 0.000 2.007 292 E HA -0.182 4.168 4.350 0.001 0.000 0.194 292 E C 1.997 178.558 176.600 -0.066 0.000 0.999 292 E CA 1.766 58.132 56.400 -0.056 0.000 0.811 292 E CB -0.374 29.298 29.700 -0.047 0.000 0.762 292 E HN 0.444 nan 8.360 nan 0.000 0.450 293 T N 0.970 115.469 114.554 -0.091 0.000 2.665 293 T HA -0.182 4.168 4.350 0.001 0.000 0.268 293 T C 1.907 176.542 174.700 -0.108 0.000 1.035 293 T CA 1.693 63.736 62.100 -0.094 0.000 1.151 293 T CB -0.489 68.305 68.868 -0.125 0.000 0.862 293 T HN 0.399 nan 8.240 nan 0.000 0.438 294 A N 1.200 123.885 122.820 -0.225 0.000 2.131 294 A HA -0.146 4.175 4.320 0.001 0.000 0.220 294 A C 2.022 179.613 177.584 0.012 0.000 1.158 294 A CA 1.987 53.873 52.037 -0.253 0.000 0.665 294 A CB -0.600 18.130 19.000 -0.450 0.000 0.795 294 A HN 0.572 nan 8.150 nan 0.000 0.460 295 D N -0.812 119.568 120.400 -0.033 0.000 2.271 295 D HA -0.028 4.613 4.640 0.001 0.000 0.206 295 D C 0.582 176.856 176.300 -0.045 0.000 0.967 295 D CA 0.273 54.254 54.000 -0.031 0.000 0.867 295 D CB -0.075 40.715 40.800 -0.018 0.000 0.960 295 D HN 0.353 nan 8.370 nan 0.000 0.509 296 N N 0.587 119.272 118.700 -0.024 0.000 2.419 296 N HA 0.075 4.816 4.740 0.001 0.000 0.277 296 N C 0.588 176.095 175.510 -0.004 0.000 1.006 296 N CA -0.382 52.658 53.050 -0.017 0.000 0.923 296 N CB 1.564 40.047 38.487 -0.008 0.000 1.140 296 N HN 0.047 nan 8.380 nan 0.000 0.488 297 L N 4.207 125.419 121.223 -0.019 0.000 2.056 297 L HA -0.093 4.247 4.340 0.001 0.000 0.207 297 L C 2.233 179.109 176.870 0.010 0.000 1.078 297 L CA 1.879 56.713 54.840 -0.010 0.000 0.749 297 L CB -0.453 41.594 42.059 -0.020 0.000 0.901 297 L HN 0.695 nan 8.230 nan 0.000 0.433 298 E N -0.201 120.004 120.200 0.008 0.000 2.031 298 E HA -0.239 4.112 4.350 0.001 0.000 0.193 298 E C 2.182 178.792 176.600 0.017 0.000 0.994 298 E CA 1.692 58.098 56.400 0.011 0.000 0.800 298 E CB -0.120 29.586 29.700 0.010 0.000 0.752 298 E HN 0.383 nan 8.360 nan 0.000 0.447 299 K N -0.499 119.910 120.400 0.014 0.000 2.103 299 K HA -0.124 4.197 4.320 0.001 0.000 0.207 299 K C 2.249 178.865 176.600 0.028 0.000 1.048 299 K CA 1.718 58.012 56.287 0.012 0.000 0.930 299 K CB -0.255 32.244 32.500 -0.002 0.000 0.716 299 K HN 0.170 nan 8.250 nan 0.000 0.444 300 T N 0.547 115.136 114.554 0.058 0.000 2.612 300 T HA -0.124 4.227 4.350 0.001 0.000 0.259 300 T C 1.903 176.673 174.700 0.117 0.000 1.065 300 T CA 1.923 64.099 62.100 0.128 0.000 1.167 300 T CB -0.507 68.517 68.868 0.259 0.000 0.863 300 T HN 0.258 nan 8.240 nan 0.000 0.407 301 T N 2.288 116.891 114.554 0.083 0.000 2.721 301 T HA -0.182 4.169 4.350 0.001 0.000 0.268 301 T C 2.252 176.985 174.700 0.056 0.000 1.038 301 T CA 1.290 63.425 62.100 0.058 0.000 1.145 301 T CB -0.634 68.244 68.868 0.017 0.000 0.858 301 T HN 0.442 nan 8.240 nan 0.000 0.459 302 A N 1.415 124.261 122.820 0.043 0.000 1.877 302 A HA 0.147 4.467 4.320 0.001 0.000 0.216 302 A C 2.694 180.301 177.584 0.038 0.000 1.186 302 A CA 1.919 53.975 52.037 0.032 0.000 0.620 302 A CB -1.182 17.830 19.000 0.020 0.000 0.822 302 A HN 0.544 nan 8.150 nan 0.000 0.443 303 A N -0.294 122.551 122.820 0.041 0.000 1.873 303 A HA 0.005 4.326 4.320 0.001 0.000 0.215 303 A C 2.173 179.789 177.584 0.054 0.000 1.186 303 A CA 1.413 53.469 52.037 0.031 0.000 0.616 303 A CB -0.648 18.359 19.000 0.010 0.000 0.823 303 A HN 0.464 nan 8.150 nan 0.000 0.442 304 L N 0.678 121.961 121.223 0.099 0.000 2.042 304 L HA -0.202 4.139 4.340 0.001 0.000 0.210 304 L C 2.899 179.878 176.870 0.181 0.000 1.076 304 L CA 1.692 56.625 54.840 0.156 0.000 0.749 304 L CB -0.665 41.538 42.059 0.240 0.000 0.893 304 L HN 0.614 nan 8.230 nan 0.000 0.432 305 S N 0.488 116.261 115.700 0.121 0.000 2.500 305 S HA -0.117 4.354 4.470 0.001 0.000 0.239 305 S C 1.525 176.175 174.600 0.083 0.000 0.989 305 S CA 0.884 59.141 58.200 0.095 0.000 0.951 305 S CB -0.695 62.535 63.200 0.051 0.000 0.759 305 S HN 0.654 nan 8.310 nan 0.000 0.523 306 I N -1.675 118.941 120.570 0.077 0.000 3.914 306 I HA 0.479 4.650 4.170 0.001 0.000 0.333 306 I C -0.435 175.727 176.117 0.076 0.000 1.449 306 I CA -0.611 60.725 61.300 0.060 0.000 1.135 306 I CB -0.058 37.963 38.000 0.035 0.000 1.073 306 I HN 0.071 nan 8.210 nan 0.000 0.401 307 L N 3.394 124.694 121.223 0.129 0.000 2.322 307 L HA 0.626 4.967 4.340 0.001 0.000 0.279 307 L C -1.965 175.051 176.870 0.243 0.000 1.036 307 L CA -1.767 53.170 54.840 0.161 0.000 0.807 307 L CB 1.287 43.422 42.059 0.126 0.000 1.226 307 L HN 0.050 nan 8.230 nan 0.000 0.433 308 P HA 0.253 nan 4.420 nan 0.000 0.282 308 P C 0.474 177.924 177.300 0.249 0.000 1.287 308 P CA -0.073 63.128 63.100 0.167 0.000 0.792 308 P CB 1.170 32.933 31.700 0.106 0.000 1.163 309 G N -0.253 108.618 108.800 0.119 0.000 2.162 309 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 309 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 309 G C 0.795 175.585 174.900 -0.182 0.000 0.976 309 G CA 0.316 45.456 45.100 0.067 0.000 0.655 309 G HN 0.551 nan 8.290 nan 0.000 0.533 310 I N 0.827 121.212 120.570 -0.309 0.000 2.394 310 I HA 0.054 4.225 4.170 0.001 0.000 0.251 310 I C 2.671 178.444 176.117 -0.572 0.000 1.136 310 I CA 1.811 62.662 61.300 -0.748 0.000 1.425 310 I CB -0.361 37.317 38.000 -0.537 0.000 1.079 310 I HN 0.226 nan 8.210 nan 0.000 0.425 311 G N -0.284 108.323 108.800 -0.321 0.000 2.479 311 G HA2 -0.250 3.710 3.960 0.001 0.000 0.220 311 G HA3 -0.250 3.710 3.960 0.001 0.000 0.220 311 G C 1.627 176.386 174.900 -0.235 0.000 1.115 311 G CA 0.986 45.941 45.100 -0.242 0.000 0.757 311 G HN 0.438 nan 8.290 nan 0.000 0.560 312 S N -0.449 115.092 115.700 -0.265 0.000 2.368 312 S HA -0.129 4.342 4.470 0.001 0.000 0.225 312 S C 2.466 176.765 174.600 -0.501 0.000 1.030 312 S CA 1.351 59.421 58.200 -0.217 0.000 0.999 312 S CB -0.220 62.834 63.200 -0.243 0.000 0.844 312 S HN 0.441 nan 8.310 nan 0.000 0.459 313 V N 0.255 119.736 119.914 -0.722 0.000 3.052 313 V HA 0.162 4.283 4.120 0.001 0.000 0.254 313 V C 1.553 177.462 176.094 -0.308 0.000 1.100 313 V CA 1.110 63.043 62.300 -0.612 0.000 1.112 313 V CB -0.478 30.978 31.823 -0.612 0.000 0.738 313 V HN 0.437 nan 8.190 nan 0.000 0.469 314 M N 0.707 119.945 119.600 -0.603 0.000 2.447 314 M HA 0.295 4.775 4.480 0.001 0.000 0.264 314 M C 1.523 177.499 176.300 -0.541 0.000 1.095 314 M CA 1.111 55.951 55.300 -0.767 0.000 1.125 314 M CB -0.138 31.909 32.600 -0.921 0.000 1.389 314 M HN 0.643 nan 8.290 nan 0.000 0.459 315 G N 2.574 110.876 108.800 -0.830 0.000 2.256 315 G HA2 -0.233 3.728 3.960 0.001 0.000 0.272 315 G HA3 -0.233 3.728 3.960 0.001 0.000 0.272 315 G C -0.228 174.333 174.900 -0.565 0.000 1.076 315 G CA -0.179 43.965 45.100 -1.593 0.000 0.882 315 G HN 0.470 nan 8.290 nan 0.000 0.497 316 I N 0.421 120.881 120.570 -0.183 0.000 2.406 316 I HA 0.721 4.891 4.170 0.001 0.000 0.290 316 I C 0.309 176.492 176.117 0.110 0.000 0.999 316 I CA -0.215 61.068 61.300 -0.029 0.000 1.124 316 I CB 1.846 39.771 38.000 -0.124 0.000 1.289 316 I HN 0.607 nan 8.210 nan 0.000 0.441 317 A N 4.099 127.013 122.820 0.157 0.000 2.586 317 A HA 0.475 4.796 4.320 0.001 0.000 0.296 317 A C -0.691 176.967 177.584 0.123 0.000 1.040 317 A CA -0.593 51.485 52.037 0.069 0.000 0.701 317 A CB 1.034 19.974 19.000 -0.101 0.000 1.277 317 A HN 0.781 nan 8.150 nan 0.000 0.413 318 D N 0.186 120.620 120.400 0.056 0.000 3.076 318 D HA -0.167 4.474 4.640 0.001 0.000 0.218 318 D C 1.054 177.391 176.300 0.061 0.000 1.156 318 D CA 2.858 56.891 54.000 0.054 0.000 0.921 318 D CB -1.465 39.377 40.800 0.070 0.000 1.113 318 D HN 2.471 nan 8.370 nan 0.000 0.418 319 G N -1.173 107.680 108.800 0.089 0.000 2.141 319 G HA2 0.098 4.059 3.960 0.001 0.000 0.231 319 G HA3 0.098 4.059 3.960 0.001 0.000 0.231 319 G C 0.216 175.110 174.900 -0.011 0.000 0.984 319 G CA 0.575 45.763 45.100 0.146 0.000 0.660 319 G HN 1.376 nan 8.290 nan 0.000 0.525 320 A N -0.874 121.827 122.820 -0.198 0.000 2.475 320 A HA 0.818 5.139 4.320 0.001 0.000 0.301 320 A C -0.412 176.851 177.584 -0.536 0.000 1.059 320 A CA -0.275 51.492 52.037 -0.450 0.000 0.710 320 A CB 2.108 20.826 19.000 -0.471 0.000 1.288 320 A HN 1.168 nan 8.150 nan 0.000 0.408 321 V N 3.913 123.452 119.914 -0.625 0.000 2.339 321 V HA 0.177 4.298 4.120 0.001 0.000 0.261 321 V C 0.914 176.801 176.094 -0.344 0.000 1.058 321 V CA -0.136 61.888 62.300 -0.460 0.000 0.897 321 V CB -0.171 31.352 31.823 -0.500 0.000 1.052 321 V HN 1.013 nan 8.190 nan 0.000 0.480 322 H N 2.622 121.573 119.070 -0.200 0.000 2.470 322 H HA 0.030 4.587 4.556 0.001 0.000 0.289 322 H C 0.295 175.648 175.328 0.043 0.000 1.033 322 H CA 0.668 56.673 56.048 -0.073 0.000 1.331 322 H CB 0.452 30.226 29.762 0.021 0.000 1.414 322 H HN 0.633 nan 8.280 nan 0.000 0.545 323 H N 1.871 120.909 119.070 -0.053 0.000 2.923 323 H HA 0.026 4.583 4.556 0.001 0.000 0.251 323 H C 0.742 176.023 175.328 -0.078 0.000 1.741 323 H CA -0.477 55.537 56.048 -0.056 0.000 1.387 323 H CB -0.703 29.047 29.762 -0.020 0.000 1.740 323 H HN 0.562 nan 8.280 nan 0.000 0.544 324 N N -0.277 118.426 118.700 0.005 0.000 2.398 324 N HA -0.062 4.679 4.740 0.001 0.000 0.188 324 N C 0.175 175.626 175.510 -0.097 0.000 1.122 324 N CA -0.044 52.950 53.050 -0.093 0.000 0.866 324 N CB 0.533 38.953 38.487 -0.110 0.000 0.970 324 N HN 0.320 nan 8.380 nan 0.000 0.462 325 T N -3.892 110.612 114.554 -0.083 0.000 2.908 325 T HA 0.403 4.754 4.350 0.001 0.000 0.290 325 T C 0.468 175.073 174.700 -0.159 0.000 1.034 325 T CA -0.764 61.266 62.100 -0.117 0.000 1.010 325 T CB 2.073 70.882 68.868 -0.100 0.000 1.068 325 T HN -0.195 nan 8.240 nan 0.000 0.481 326 E N 0.395 120.479 120.200 -0.194 0.000 2.118 326 E HA -0.119 4.231 4.350 0.001 0.000 0.195 326 E C 1.874 178.356 176.600 -0.196 0.000 0.992 326 E CA 1.367 57.619 56.400 -0.248 0.000 0.804 326 E CB -0.135 29.431 29.700 -0.222 0.000 0.741 326 E HN 0.828 nan 8.360 nan 0.000 0.458 327 E N 0.252 120.363 120.200 -0.149 0.000 2.031 327 E HA -0.158 4.193 4.350 0.001 0.000 0.193 327 E C 1.707 178.223 176.600 -0.140 0.000 0.994 327 E CA 1.123 57.446 56.400 -0.127 0.000 0.800 327 E CB -0.207 29.431 29.700 -0.103 0.000 0.752 327 E HN 0.186 nan 8.360 nan 0.000 0.447 328 I N -0.314 120.163 120.570 -0.155 0.000 2.315 328 I HA -0.188 3.983 4.170 0.001 0.000 0.248 328 I C 2.338 178.334 176.117 -0.201 0.000 1.117 328 I CA 0.582 61.751 61.300 -0.218 0.000 1.404 328 I CB -0.496 37.328 38.000 -0.294 0.000 1.071 328 I HN 0.009 nan 8.210 nan 0.000 0.419 329 V N 0.845 120.683 119.914 -0.126 0.000 2.287 329 V HA -0.341 3.780 4.120 0.001 0.000 0.248 329 V C 2.713 178.738 176.094 -0.114 0.000 1.053 329 V CA 2.038 64.306 62.300 -0.052 0.000 1.027 329 V CB -1.310 30.421 31.823 -0.153 0.000 0.646 329 V HN 0.508 nan 8.190 nan 0.000 0.447 330 A N -0.783 121.944 122.820 -0.155 0.000 1.908 330 A HA -0.301 4.019 4.320 0.001 0.000 0.218 330 A C 2.171 179.710 177.584 -0.074 0.000 1.181 330 A CA 2.051 54.014 52.037 -0.124 0.000 0.627 330 A CB -0.513 18.412 19.000 -0.125 0.000 0.818 330 A HN 0.654 nan 8.150 nan 0.000 0.445 331 Q N -0.896 118.853 119.800 -0.085 0.000 2.124 331 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 331 Q C 2.429 178.427 176.000 -0.003 0.000 0.977 331 Q CA 1.552 57.312 55.803 -0.072 0.000 0.850 331 Q CB -0.265 28.407 28.738 -0.111 0.000 0.901 331 Q HN 0.642 nan 8.270 nan 0.000 0.429 332 S N 0.528 116.253 115.700 0.041 0.000 2.355 332 S HA -0.083 4.387 4.470 0.001 0.000 0.222 332 S C 1.922 176.700 174.600 0.296 0.000 1.031 332 S CA 0.716 59.054 58.200 0.230 0.000 0.993 332 S CB -0.127 63.265 63.200 0.319 0.000 0.859 332 S HN 0.278 nan 8.310 nan 0.000 0.453 333 I N 1.631 122.308 120.570 0.179 0.000 2.226 333 I HA -0.181 3.989 4.170 0.001 0.000 0.245 333 I C 2.748 178.985 176.117 0.199 0.000 1.100 333 I CA 1.104 62.500 61.300 0.159 0.000 1.374 333 I CB -0.565 37.400 38.000 -0.058 0.000 1.057 333 I HN 0.346 nan 8.210 nan 0.000 0.413 334 A N 0.829 123.717 122.820 0.113 0.000 1.883 334 A HA -0.231 4.090 4.320 0.001 0.000 0.217 334 A C 2.252 179.922 177.584 0.144 0.000 1.186 334 A CA 1.625 53.718 52.037 0.093 0.000 0.624 334 A CB -0.814 18.189 19.000 0.005 0.000 0.822 334 A HN 0.374 nan 8.150 nan 0.000 0.444 335 L N -0.353 120.960 121.223 0.149 0.000 2.056 335 L HA -0.043 4.298 4.340 0.001 0.000 0.207 335 L C 2.529 179.600 176.870 0.335 0.000 1.078 335 L CA 2.476 57.411 54.840 0.159 0.000 0.749 335 L CB -1.027 41.045 42.059 0.021 0.000 0.901 335 L HN 0.325 nan 8.230 nan 0.000 0.433 336 S N -1.658 114.332 115.700 0.483 0.000 2.399 336 S HA -0.183 4.287 4.470 0.001 0.000 0.231 336 S C 2.247 177.132 174.600 0.475 0.000 1.022 336 S CA 1.459 60.029 58.200 0.618 0.000 0.983 336 S CB -0.346 63.278 63.200 0.707 0.000 0.803 336 S HN 0.676 nan 8.310 nan 0.000 0.480 337 S N 0.108 116.075 115.700 0.446 0.000 2.387 337 S HA 0.053 4.523 4.470 0.001 0.000 0.226 337 S C 1.736 176.426 174.600 0.149 0.000 1.026 337 S CA 0.755 59.141 58.200 0.310 0.000 0.972 337 S CB -0.328 63.073 63.200 0.335 0.000 0.814 337 S HN 0.423 nan 8.310 nan 0.000 0.477 338 L N 1.231 122.574 121.223 0.200 0.000 2.156 338 L HA 0.138 4.479 4.340 0.001 0.000 0.208 338 L C 2.533 179.476 176.870 0.122 0.000 1.095 338 L CA 1.407 56.371 54.840 0.206 0.000 0.770 338 L CB -0.403 41.852 42.059 0.326 0.000 0.914 338 L HN 0.396 nan 8.230 nan 0.000 0.439 339 M N -2.290 117.417 119.600 0.178 0.000 2.156 339 M HA -0.156 4.325 4.480 0.001 0.000 0.264 339 M C 2.202 178.457 176.300 -0.074 0.000 1.067 339 M CA 1.132 56.456 55.300 0.040 0.000 1.131 339 M CB -0.401 32.362 32.600 0.271 0.000 1.368 339 M HN 0.035 nan 8.290 nan 0.000 0.416 340 V N 0.816 120.681 119.914 -0.082 0.000 2.392 340 V HA -0.256 3.865 4.120 0.001 0.000 0.249 340 V C 2.655 178.666 176.094 -0.138 0.000 1.059 340 V CA 1.993 64.162 62.300 -0.218 0.000 1.051 340 V CB -1.146 30.320 31.823 -0.595 0.000 0.658 340 V HN 0.513 nan 8.190 nan 0.000 0.455 341 A N -0.715 122.050 122.820 -0.091 0.000 1.969 341 A HA -0.194 4.127 4.320 0.001 0.000 0.218 341 A C 2.161 179.702 177.584 -0.073 0.000 1.169 341 A CA 1.343 53.355 52.037 -0.043 0.000 0.635 341 A CB -0.289 18.712 19.000 0.002 0.000 0.810 341 A HN 0.554 nan 8.150 nan 0.000 0.445 342 Q N -0.487 119.218 119.800 -0.157 0.000 2.187 342 Q HA 0.082 4.423 4.340 0.001 0.000 0.199 342 Q C 2.271 178.233 176.000 -0.063 0.000 0.957 342 Q CA 1.358 57.069 55.803 -0.153 0.000 0.857 342 Q CB -0.773 27.715 28.738 -0.417 0.000 0.929 342 Q HN 0.634 nan 8.270 nan 0.000 0.453 343 A N 1.187 123.958 122.820 -0.082 0.000 1.929 343 A HA -0.080 4.241 4.320 0.001 0.000 0.216 343 A C 2.197 179.746 177.584 -0.058 0.000 1.176 343 A CA 0.689 52.694 52.037 -0.054 0.000 0.628 343 A CB -0.606 18.348 19.000 -0.078 0.000 0.816 343 A HN 0.269 nan 8.150 nan 0.000 0.444 344 I N 0.571 121.102 120.570 -0.065 0.000 2.145 344 I HA -0.218 3.953 4.170 0.001 0.000 0.244 344 I C -0.301 175.783 176.117 -0.054 0.000 1.075 344 I CA 1.930 63.194 61.300 -0.061 0.000 1.332 344 I CB -1.112 36.862 38.000 -0.042 0.000 1.033 344 I HN 0.312 nan 8.210 nan 0.000 0.410 345 P HA -0.106 nan 4.420 nan 0.000 0.222 345 P C 1.785 179.055 177.300 -0.049 0.000 1.153 345 P CA 1.351 64.424 63.100 -0.045 0.000 0.798 345 P CB -0.020 31.653 31.700 -0.044 0.000 0.796 346 L N -0.567 120.627 121.223 -0.048 0.000 2.395 346 L HA -0.006 4.335 4.340 0.001 0.000 0.218 346 L C 1.659 178.506 176.870 -0.038 0.000 1.130 346 L CA 0.913 55.727 54.840 -0.043 0.000 0.826 346 L CB -0.251 41.792 42.059 -0.026 0.000 0.941 346 L HN -0.059 nan 8.230 nan 0.000 0.451 347 V N -6.183 113.704 119.914 -0.045 0.000 3.968 347 V HA 0.332 4.452 4.120 0.001 0.000 0.298 347 V C 0.831 176.889 176.094 -0.061 0.000 1.699 347 V CA -0.030 62.241 62.300 -0.048 0.000 1.282 347 V CB -0.833 30.964 31.823 -0.044 0.000 0.994 347 V HN 0.097 nan 8.190 nan 0.000 0.402 348 G N 1.800 110.558 108.800 -0.069 0.000 2.504 348 G HA2 0.620 4.581 3.960 0.001 0.000 0.257 348 G HA3 0.620 4.581 3.960 0.001 0.000 0.257 348 G C 0.073 174.928 174.900 -0.075 0.000 1.451 348 G CA 0.413 45.462 45.100 -0.085 0.000 1.059 348 G HN 0.957 nan 8.290 nan 0.000 0.550 349 E N -1.550 118.600 120.200 -0.083 0.000 3.451 349 E HA 0.301 4.652 4.350 0.001 0.000 0.263 349 E C -0.389 176.168 176.600 -0.073 0.000 1.087 349 E CA -0.393 55.966 56.400 -0.069 0.000 1.287 349 E CB -0.852 28.810 29.700 -0.064 0.000 1.227 349 E HN 0.608 nan 8.360 nan 0.000 0.390 350 L N -3.071 118.110 121.223 -0.070 0.000 2.579 350 L HA 0.661 5.002 4.340 0.001 0.000 0.242 350 L C -0.042 176.808 176.870 -0.034 0.000 1.115 350 L CA -1.336 53.466 54.840 -0.064 0.000 1.066 350 L CB 0.651 42.645 42.059 -0.108 0.000 1.588 350 L HN -0.057 nan 8.230 nan 0.000 0.391 351 V N -1.328 118.575 119.914 -0.017 0.000 1.935 351 V HA 0.163 4.283 4.120 0.001 0.000 0.262 351 V C 0.517 176.631 176.094 0.033 0.000 1.726 351 V CA 0.243 62.552 62.300 0.015 0.000 1.656 351 V CB -1.612 30.233 31.823 0.036 0.000 1.532 351 V HN 0.828 nan 8.190 nan 0.000 0.509 352 D N 2.423 122.831 120.400 0.014 0.000 7.648 352 D HA -0.310 4.331 4.640 0.001 0.000 0.223 352 D C 1.107 177.437 176.300 0.051 0.000 2.149 352 D CA 3.094 57.105 54.000 0.019 0.000 0.379 352 D CB -0.163 40.643 40.800 0.010 0.000 0.319 352 D HN 0.715 nan 8.370 nan 0.000 1.128 353 I N -3.615 117.003 120.570 0.081 0.000 4.578 353 I HA 0.277 4.448 4.170 0.001 0.000 0.312 353 I C 2.379 178.591 176.117 0.158 0.000 1.224 353 I CA 0.543 61.907 61.300 0.107 0.000 1.318 353 I CB -0.931 37.114 38.000 0.076 0.000 1.388 353 I HN -0.010 nan 8.210 nan 0.000 0.461 354 G N 1.750 110.646 108.800 0.160 0.000 2.661 354 G HA2 -0.390 3.571 3.960 0.001 0.000 0.224 354 G HA3 -0.390 3.571 3.960 0.001 0.000 0.224 354 G C 1.675 176.752 174.900 0.295 0.000 1.114 354 G CA 1.767 46.992 45.100 0.207 0.000 0.751 354 G HN 0.375 nan 8.290 nan 0.000 0.609 355 F N 2.344 122.366 119.950 0.119 0.000 2.051 355 F HA 0.111 4.639 4.527 0.001 0.000 0.296 355 F C 2.836 178.741 175.800 0.176 0.000 1.122 355 F CA 1.472 59.536 58.000 0.106 0.000 1.201 355 F CB -0.695 38.326 39.000 0.036 0.000 0.978 355 F HN 0.241 nan 8.300 nan 0.000 0.472 356 A N 0.462 123.308 122.820 0.043 0.000 1.927 356 A HA -0.213 4.108 4.320 0.001 0.000 0.220 356 A C 2.317 179.951 177.584 0.084 0.000 1.185 356 A CA 2.494 54.512 52.037 -0.031 0.000 0.639 356 A CB -1.662 17.350 19.000 0.019 0.000 0.820 356 A HN 0.601 nan 8.150 nan 0.000 0.451 357 A N -3.125 119.756 122.820 0.103 0.000 2.132 357 A HA 0.316 4.636 4.320 0.001 0.000 0.213 357 A C 1.851 179.513 177.584 0.131 0.000 1.154 357 A CA 1.029 53.132 52.037 0.111 0.000 0.753 357 A CB -0.327 18.723 19.000 0.084 0.000 0.826 357 A HN 0.605 nan 8.150 nan 0.000 0.469 358 Y N 0.864 121.144 120.300 -0.033 0.000 2.612 358 Y HA 0.127 4.678 4.550 0.001 0.000 0.221 358 Y C 1.840 177.680 175.900 -0.100 0.000 0.991 358 Y CA 0.684 58.761 58.100 -0.038 0.000 1.165 358 Y CB -0.758 37.710 38.460 0.013 0.000 1.043 358 Y HN 0.227 nan 8.280 nan 0.000 0.474 359 N N 0.449 119.063 118.700 -0.144 0.000 2.120 359 N HA -0.187 4.554 4.740 0.001 0.000 0.188 359 N C 1.809 177.117 175.510 -0.337 0.000 1.024 359 N CA 1.395 54.268 53.050 -0.294 0.000 0.852 359 N CB -1.022 37.337 38.487 -0.214 0.000 1.003 359 N HN 0.430 nan 8.380 nan 0.000 0.424 360 F N 1.846 121.253 119.950 -0.906 0.000 2.095 360 F HA -0.189 4.338 4.527 0.001 0.000 0.298 360 F C 2.120 177.793 175.800 -0.212 0.000 1.104 360 F CA 1.080 58.684 58.000 -0.660 0.000 1.232 360 F CB -0.556 37.981 39.000 -0.772 0.000 0.987 360 F HN -0.197 nan 8.300 nan 0.000 0.475 361 V N 0.664 120.423 119.914 -0.260 0.000 2.332 361 V HA -0.274 3.847 4.120 0.001 0.000 0.248 361 V C 2.504 178.451 176.094 -0.244 0.000 1.055 361 V CA 2.187 64.336 62.300 -0.252 0.000 1.038 361 V CB -0.692 31.102 31.823 -0.048 0.000 0.651 361 V HN 0.314 nan 8.190 nan 0.000 0.450 362 E N 0.594 120.701 120.200 -0.155 0.000 2.051 362 E HA -0.146 4.205 4.350 0.001 0.000 0.192 362 E C 2.475 178.972 176.600 -0.173 0.000 0.991 362 E CA 1.753 58.077 56.400 -0.126 0.000 0.799 362 E CB -0.468 29.206 29.700 -0.042 0.000 0.748 362 E HN 0.704 nan 8.360 nan 0.000 0.449 363 S N 1.340 116.937 115.700 -0.171 0.000 2.348 363 S HA -0.155 4.316 4.470 0.001 0.000 0.221 363 S C 2.171 176.672 174.600 -0.166 0.000 1.033 363 S CA 0.876 59.000 58.200 -0.127 0.000 1.010 363 S CB -0.416 62.758 63.200 -0.044 0.000 0.891 363 S HN 0.092 nan 8.310 nan 0.000 0.442 364 I N 1.957 122.364 120.570 -0.272 0.000 2.208 364 I HA -0.155 4.016 4.170 0.001 0.000 0.245 364 I C 2.072 178.120 176.117 -0.114 0.000 1.097 364 I CA 1.104 62.291 61.300 -0.187 0.000 1.363 364 I CB -0.296 37.440 38.000 -0.440 0.000 1.051 364 I HN 0.262 nan 8.210 nan 0.000 0.413 365 I N 0.029 120.410 120.570 -0.314 0.000 2.286 365 I HA -0.341 3.830 4.170 0.001 0.000 0.248 365 I C 2.187 177.937 176.117 -0.612 0.000 1.115 365 I CA 1.672 62.650 61.300 -0.536 0.000 1.392 365 I CB -0.516 37.206 38.000 -0.462 0.000 1.065 365 I HN 0.352 nan 8.210 nan 0.000 0.418 366 N N 0.985 119.450 118.700 -0.391 0.000 2.142 366 N HA -0.130 4.611 4.740 0.001 0.000 0.186 366 N C 1.832 177.154 175.510 -0.313 0.000 1.023 366 N CA 1.198 54.035 53.050 -0.355 0.000 0.852 366 N CB -0.105 38.266 38.487 -0.193 0.000 0.998 366 N HN 0.221 nan 8.380 nan 0.000 0.424 367 L N -1.032 120.084 121.223 -0.179 0.000 2.093 367 L HA -0.103 4.238 4.340 0.001 0.000 0.208 367 L C 1.756 178.525 176.870 -0.168 0.000 1.085 367 L CA 0.764 55.527 54.840 -0.129 0.000 0.755 367 L CB -0.536 41.494 42.059 -0.048 0.000 0.904 367 L HN 0.144 nan 8.230 nan 0.000 0.435 368 F N 0.720 120.427 119.950 -0.406 0.000 2.095 368 F HA -0.268 4.260 4.527 0.001 0.000 0.298 368 F C 2.794 178.176 175.800 -0.696 0.000 1.104 368 F CA 1.626 59.329 58.000 -0.495 0.000 1.232 368 F CB -0.447 38.316 39.000 -0.394 0.000 0.987 368 F HN 0.092 nan 8.300 nan 0.000 0.475 369 Q N -0.580 118.867 119.800 -0.588 0.000 2.124 369 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 369 Q C 2.339 177.895 176.000 -0.741 0.000 0.977 369 Q CA 1.670 56.986 55.803 -0.812 0.000 0.850 369 Q CB -0.455 27.502 28.738 -1.302 0.000 0.901 369 Q HN 0.291 nan 8.270 nan 0.000 0.429 370 V N 0.083 119.688 119.914 -0.515 0.000 2.270 370 V HA -0.212 3.909 4.120 0.001 0.000 0.245 370 V C 2.220 178.249 176.094 -0.108 0.000 1.043 370 V CA 1.438 63.591 62.300 -0.245 0.000 1.014 370 V CB -0.411 31.336 31.823 -0.126 0.000 0.645 370 V HN 0.175 nan 8.190 nan 0.000 0.447 371 V N -0.258 119.603 119.914 -0.089 0.000 2.343 371 V HA -0.292 3.828 4.120 0.001 0.000 0.247 371 V C 2.249 178.469 176.094 0.210 0.000 1.051 371 V CA 2.187 64.509 62.300 0.038 0.000 1.036 371 V CB -1.059 30.785 31.823 0.036 0.000 0.654 371 V HN 0.662 nan 8.190 nan 0.000 0.451 372 H N -0.126 118.977 119.070 0.054 0.000 2.387 372 H HA -0.179 4.377 4.556 0.001 0.000 0.299 372 H C 2.475 177.853 175.328 0.083 0.000 1.099 372 H CA 1.414 57.527 56.048 0.108 0.000 1.315 372 H CB -0.004 29.835 29.762 0.129 0.000 1.380 372 H HN 0.500 nan 8.280 nan 0.000 0.513 373 N N 0.616 119.404 118.700 0.148 0.000 2.166 373 N HA -0.135 4.606 4.740 0.001 0.000 0.186 373 N C 1.650 177.193 175.510 0.055 0.000 1.019 373 N CA 0.994 54.108 53.050 0.107 0.000 0.856 373 N CB 0.140 38.714 38.487 0.145 0.000 0.993 373 N HN 0.145 nan 8.380 nan 0.000 0.426 374 S N -0.154 115.559 115.700 0.021 0.000 2.368 374 S HA -0.097 4.374 4.470 0.001 0.000 0.225 374 S C 1.523 176.032 174.600 -0.152 0.000 1.030 374 S CA 0.915 59.061 58.200 -0.091 0.000 0.999 374 S CB -0.433 62.666 63.200 -0.169 0.000 0.844 374 S HN 0.440 nan 8.310 nan 0.000 0.459 375 Y N 2.082 122.369 120.300 -0.021 0.000 2.439 375 Y HA 0.044 4.594 4.550 0.001 0.000 0.292 375 Y C 2.096 177.958 175.900 -0.064 0.000 1.130 375 Y CA 0.529 58.600 58.100 -0.049 0.000 1.254 375 Y CB -0.267 38.157 38.460 -0.060 0.000 1.000 375 Y HN 0.200 nan 8.280 nan 0.000 0.554 376 N N -0.080 118.662 118.700 0.072 0.000 2.409 376 N HA -0.020 4.721 4.740 0.001 0.000 0.179 376 N C 0.225 175.710 175.510 -0.042 0.000 1.032 376 N CA 0.493 53.545 53.050 0.003 0.000 0.898 376 N CB -0.018 38.465 38.487 -0.006 0.000 0.971 376 N HN 0.185 nan 8.380 nan 0.000 0.441 377 R N 0.898 121.368 120.500 -0.050 0.000 2.441 377 R HA 0.271 4.612 4.340 0.001 0.000 0.284 377 R C -2.211 174.028 176.300 -0.101 0.000 1.070 377 R CA -1.384 54.670 56.100 -0.076 0.000 1.047 377 R CB 0.202 30.460 30.300 -0.071 0.000 1.016 377 R HN 0.000 nan 8.270 nan 0.000 0.477 378 P HA 0.110 nan 4.420 nan 0.000 0.269 378 P C -1.315 175.853 177.300 -0.220 0.000 1.209 378 P CA 0.205 63.214 63.100 -0.152 0.000 0.776 378 P CB 1.086 32.698 31.700 -0.146 0.000 0.876 379 A N 1.922 124.584 122.820 -0.263 0.000 2.608 379 A HA 0.565 4.886 4.320 0.001 0.000 0.292 379 A C -1.853 175.559 177.584 -0.286 0.000 1.066 379 A CA -0.543 51.300 52.037 -0.323 0.000 0.676 379 A CB 0.622 19.501 19.000 -0.202 0.000 1.277 379 A HN 0.313 nan 8.150 nan 0.000 0.413 380 Y N 1.240 121.504 120.300 -0.059 0.000 2.327 380 Y HA 0.530 5.081 4.550 0.001 0.000 0.336 380 Y C 1.146 177.013 175.900 -0.055 0.000 1.035 380 Y CA -0.436 57.624 58.100 -0.067 0.000 1.165 380 Y CB 1.391 39.878 38.460 0.045 0.000 1.181 380 Y HN 0.585 nan 8.280 nan 0.000 0.494 381 S N 4.784 120.483 115.700 -0.001 0.000 2.624 381 S HA 0.276 4.746 4.470 0.001 0.000 0.263 381 S C -2.437 172.344 174.600 0.302 0.000 1.287 381 S CA -1.182 57.052 58.200 0.057 0.000 0.990 381 S CB 0.349 63.489 63.200 -0.101 0.000 0.950 381 S HN 0.387 nan 8.310 nan 0.000 0.561 382 P HA 0.124 nan 4.420 nan 0.000 0.262 382 P C 0.847 178.476 177.300 0.548 0.000 1.182 382 P CA 1.289 64.555 63.100 0.277 0.000 0.761 382 P CB 0.096 31.811 31.700 0.025 0.000 0.795 383 G N 1.358 110.463 108.800 0.508 0.000 2.199 383 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 383 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 383 G C 0.171 175.329 174.900 0.429 0.000 0.982 383 G CA -0.303 45.083 45.100 0.477 0.000 0.632 383 G HN 0.658 nan 8.290 nan 0.000 0.529 384 H N 0.974 120.275 119.070 0.385 0.000 2.472 384 H HA 0.402 4.959 4.556 0.001 0.000 0.335 384 H C 1.206 176.627 175.328 0.155 0.000 1.136 384 H CA 0.068 56.283 56.048 0.279 0.000 1.264 384 H CB 1.239 31.081 29.762 0.135 0.000 1.486 384 H HN 0.145 nan 8.280 nan 0.000 0.517 385 K N 0.025 120.474 120.400 0.082 0.000 1.888 385 K HA -0.247 4.073 4.320 0.001 0.000 0.114 385 K C 1.199 177.904 176.600 0.175 0.000 1.252 385 K CA 2.082 58.310 56.287 -0.098 0.000 0.446 385 K CB -1.697 30.497 32.500 -0.512 0.000 0.566 385 K HN 0.832 nan 8.250 nan 0.000 0.937 386 T N -0.092 114.532 114.554 0.117 0.000 3.163 386 T HA 0.084 4.435 4.350 0.001 0.000 0.252 386 T C 0.535 175.353 174.700 0.196 0.000 1.056 386 T CA -0.140 62.074 62.100 0.191 0.000 0.947 386 T CB 0.302 69.251 68.868 0.136 0.000 1.016 386 T HN 0.170 nan 8.240 nan 0.000 0.554 387 Q N 3.548 123.482 119.800 0.223 0.000 2.297 387 Q HA 0.290 4.631 4.340 0.001 0.000 0.267 387 Q C -2.339 173.794 176.000 0.221 0.000 1.006 387 Q CA -2.399 53.535 55.803 0.218 0.000 0.896 387 Q CB 1.141 30.032 28.738 0.256 0.000 1.186 387 Q HN 0.321 nan 8.270 nan 0.000 0.392 388 P HA 0.102 nan 4.420 nan 0.000 0.274 388 P C -0.863 176.567 177.300 0.217 0.000 1.231 388 P CA -0.239 62.966 63.100 0.175 0.000 0.790 388 P CB 0.515 32.292 31.700 0.128 0.000 0.951 389 F N 2.829 122.833 119.950 0.090 0.000 2.402 389 F HA 0.425 4.953 4.527 0.001 0.000 0.355 389 F C -0.776 175.093 175.800 0.116 0.000 1.123 389 F CA -0.835 57.227 58.000 0.103 0.000 1.021 389 F CB 0.659 39.703 39.000 0.073 0.000 1.160 389 F HN 0.046 nan 8.300 nan 0.000 0.451 390 L N 6.973 128.168 121.223 -0.046 0.000 2.295 390 L HA 0.452 4.792 4.340 0.001 0.000 0.281 390 L C -1.160 175.761 176.870 0.086 0.000 1.018 390 L CA -0.641 54.244 54.840 0.075 0.000 0.841 390 L CB 1.076 43.151 42.059 0.027 0.000 1.218 390 L HN 0.638 nan 8.230 nan 0.000 0.424 391 H N 2.165 121.334 119.070 0.165 0.000 2.974 391 H HA 0.243 4.800 4.556 0.001 0.000 0.366 391 H C -0.424 175.079 175.328 0.292 0.000 1.155 391 H CA -0.657 55.508 56.048 0.194 0.000 1.186 391 H CB 1.572 31.553 29.762 0.365 0.000 1.799 391 H HN 0.558 nan 8.280 nan 0.000 0.541 392 D N 3.372 123.636 120.400 -0.226 0.000 2.860 392 D HA -0.201 4.440 4.640 0.001 0.000 0.229 392 D C 1.202 177.541 176.300 0.065 0.000 1.169 392 D CA 2.358 56.311 54.000 -0.079 0.000 0.737 392 D CB -1.209 39.501 40.800 -0.151 0.000 1.080 392 D HN 1.101 nan 8.370 nan 0.000 0.424 393 G N -2.307 106.512 108.800 0.032 0.000 2.232 393 G HA2 -0.327 3.634 3.960 0.001 0.000 0.226 393 G HA3 -0.327 3.634 3.960 0.001 0.000 0.226 393 G C 0.207 175.056 174.900 -0.085 0.000 0.996 393 G CA 0.090 45.151 45.100 -0.064 0.000 0.626 393 G HN 0.409 nan 8.290 nan 0.000 0.509 394 Y N 0.798 121.160 120.300 0.102 0.000 2.334 394 Y HA 0.647 5.198 4.550 0.001 0.000 0.325 394 Y C 0.682 176.657 175.900 0.125 0.000 1.308 394 Y CA -0.046 58.121 58.100 0.112 0.000 1.389 394 Y CB 1.565 40.092 38.460 0.112 0.000 1.328 394 Y HN 0.661 nan 8.280 nan 0.000 0.532 395 A N 1.265 124.261 122.820 0.294 0.000 2.530 395 A HA 0.627 4.948 4.320 0.001 0.000 0.279 395 A C -1.383 176.305 177.584 0.174 0.000 1.109 395 A CA -0.580 51.583 52.037 0.210 0.000 0.763 395 A CB 0.085 19.170 19.000 0.142 0.000 1.257 395 A HN 0.709 nan 8.150 nan 0.000 0.424 396 V N 0.387 120.399 119.914 0.164 0.000 2.960 396 V HA 1.037 5.158 4.120 0.001 0.000 0.315 396 V C -0.184 175.933 176.094 0.038 0.000 1.087 396 V CA -0.132 62.202 62.300 0.056 0.000 0.982 396 V CB 1.487 33.284 31.823 -0.042 0.000 1.039 396 V HN 1.951 nan 8.190 nan 0.000 0.437 397 S N 0.920 116.591 115.700 -0.047 0.000 2.611 397 S HA 0.539 5.010 4.470 0.001 0.000 0.270 397 S C -1.529 173.028 174.600 -0.073 0.000 1.131 397 S CA -0.942 57.238 58.200 -0.032 0.000 0.826 397 S CB 0.460 63.720 63.200 0.100 0.000 1.095 397 S HN 0.968 nan 8.310 nan 0.000 0.461 398 W N 2.168 123.509 121.300 0.068 0.000 2.216 398 W HA 0.394 5.055 4.660 0.001 0.000 0.326 398 W C 1.753 178.301 176.519 0.049 0.000 1.319 398 W CA 0.137 57.517 57.345 0.057 0.000 1.213 398 W CB 0.391 29.889 29.460 0.064 0.000 1.171 398 W HN 0.952 nan 8.180 nan 0.000 0.557 399 N N 0.790 119.657 118.700 0.278 0.000 2.069 399 N HA -0.149 4.591 4.740 0.001 0.000 0.191 399 N C 0.487 176.090 175.510 0.156 0.000 1.031 399 N CA 1.848 55.000 53.050 0.169 0.000 0.852 399 N CB 0.056 38.625 38.487 0.137 0.000 1.018 399 N HN 0.465 nan 8.380 nan 0.000 0.423 400 T N -4.990 109.668 114.554 0.173 0.000 2.864 400 T HA 0.382 4.732 4.350 0.001 0.000 0.299 400 T C 1.074 175.818 174.700 0.074 0.000 1.166 400 T CA -0.550 61.612 62.100 0.105 0.000 1.007 400 T CB 1.151 70.057 68.868 0.063 0.000 1.219 400 T HN -0.218 nan 8.240 nan 0.000 0.506 401 V N 0.721 120.646 119.914 0.018 0.000 2.392 401 V HA -0.108 4.013 4.120 0.001 0.000 0.249 401 V C 2.785 178.816 176.094 -0.104 0.000 1.059 401 V CA 2.459 64.726 62.300 -0.056 0.000 1.051 401 V CB -1.024 30.771 31.823 -0.047 0.000 0.658 401 V HN 1.034 nan 8.190 nan 0.000 0.455 402 E N 0.586 120.751 120.200 -0.058 0.000 2.153 402 E HA -0.218 4.133 4.350 0.001 0.000 0.194 402 E C 1.811 178.354 176.600 -0.094 0.000 0.988 402 E CA 1.405 57.764 56.400 -0.068 0.000 0.811 402 E CB -0.353 29.322 29.700 -0.042 0.000 0.746 402 E HN 0.601 nan 8.360 nan 0.000 0.466 403 D N -0.463 119.898 120.400 -0.065 0.000 2.144 403 D HA -0.131 4.510 4.640 0.001 0.000 0.199 403 D C 1.776 177.844 176.300 -0.386 0.000 0.984 403 D CA 1.554 55.556 54.000 0.003 0.000 0.834 403 D CB -0.283 40.673 40.800 0.261 0.000 0.955 403 D HN 0.333 nan 8.370 nan 0.000 0.465 404 S N -0.106 115.091 115.700 -0.838 0.000 2.561 404 S HA -0.009 4.462 4.470 0.001 0.000 0.225 404 S C 0.942 175.147 174.600 -0.659 0.000 0.977 404 S CA -0.067 57.185 58.200 -1.581 0.000 0.926 404 S CB -0.202 62.224 63.200 -1.289 0.000 0.769 404 S HN 0.111 nan 8.310 nan 0.000 0.533 405 I N 2.107 122.482 120.570 -0.326 0.000 2.330 405 I HA 0.408 4.579 4.170 0.001 0.000 0.289 405 I C -0.602 175.499 176.117 -0.027 0.000 1.001 405 I CA -0.678 60.544 61.300 -0.129 0.000 1.193 405 I CB 1.487 39.441 38.000 -0.075 0.000 1.345 405 I HN 0.140 nan 8.210 nan 0.000 0.461 406 I N 7.073 127.595 120.570 -0.079 0.000 2.306 406 I HA 0.325 4.496 4.170 0.001 0.000 0.288 406 I C 0.391 176.488 176.117 -0.034 0.000 1.036 406 I CA -0.487 60.749 61.300 -0.107 0.000 1.221 406 I CB 0.469 38.169 38.000 -0.499 0.000 1.385 406 I HN 0.515 nan 8.210 nan 0.000 0.472 407 R N 3.487 124.039 120.500 0.087 0.000 2.560 407 R HA 0.561 4.902 4.340 0.001 0.000 0.270 407 R C 0.050 176.421 176.300 0.118 0.000 1.074 407 R CA -0.214 55.978 56.100 0.153 0.000 1.140 407 R CB 1.467 31.924 30.300 0.262 0.000 1.073 407 R HN 0.504 nan 8.270 nan 0.000 0.527 408 T N -1.601 113.014 114.554 0.102 0.000 2.812 408 T HA 0.507 4.857 4.350 0.001 0.000 0.294 408 T C 0.121 174.856 174.700 0.059 0.000 1.159 408 T CA 0.267 62.329 62.100 -0.064 0.000 1.008 408 T CB 1.617 70.405 68.868 -0.133 0.000 1.289 408 T HN 0.742 nan 8.240 nan 0.000 0.514 409 G N 1.126 109.895 108.800 -0.051 0.000 2.131 409 G HA2 -0.046 3.915 3.960 0.001 0.000 0.223 409 G HA3 -0.046 3.915 3.960 0.001 0.000 0.223 409 G C -0.152 174.832 174.900 0.140 0.000 0.990 409 G CA 0.436 45.554 45.100 0.031 0.000 0.671 409 G HN 1.502 nan 8.290 nan 0.000 0.521 410 F N -1.598 118.319 119.950 -0.055 0.000 2.668 410 F HA 0.820 5.348 4.527 0.001 0.000 0.309 410 F C -0.548 175.215 175.800 -0.063 0.000 1.117 410 F CA -1.749 56.223 58.000 -0.046 0.000 0.951 410 F CB 0.937 39.916 39.000 -0.035 0.000 1.323 410 F HN 0.042 nan 8.300 nan 0.000 0.451 411 Q N 1.403 121.197 119.800 -0.010 0.000 2.257 411 Q HA 0.674 5.015 4.340 0.001 0.000 0.255 411 Q C -0.022 175.968 176.000 -0.016 0.000 0.920 411 Q CA -0.112 55.611 55.803 -0.133 0.000 0.927 411 Q CB 1.736 30.454 28.738 -0.034 0.000 1.229 411 Q HN 1.216 nan 8.270 nan 0.000 0.433 412 G N 1.531 110.217 108.800 -0.190 0.000 2.369 412 G HA2 -0.021 3.940 3.960 0.001 0.000 0.295 412 G HA3 -0.021 3.940 3.960 0.001 0.000 0.295 412 G C -1.442 173.492 174.900 0.057 0.000 1.298 412 G CA -0.933 44.203 45.100 0.061 0.000 0.940 412 G HN 0.417 nan 8.290 nan 0.000 0.536 413 E N -0.526 119.810 120.200 0.226 0.000 2.292 413 E HA 0.750 5.100 4.350 0.001 0.000 0.258 413 E C 0.240 176.992 176.600 0.253 0.000 1.115 413 E CA -0.001 56.533 56.400 0.223 0.000 0.929 413 E CB 1.623 31.440 29.700 0.196 0.000 1.161 413 E HN 1.496 nan 8.360 nan 0.000 0.453 414 S N -1.618 114.205 115.700 0.205 0.000 2.558 414 S HA 0.631 5.102 4.470 0.001 0.000 0.277 414 S C -0.577 174.029 174.600 0.010 0.000 1.143 414 S CA -0.702 57.579 58.200 0.135 0.000 0.865 414 S CB 1.327 64.700 63.200 0.288 0.000 1.102 414 S HN 0.618 nan 8.310 nan 0.000 0.454 415 G N 1.094 109.740 108.800 -0.257 0.000 2.481 415 G HA2 0.737 4.698 3.960 0.001 0.000 0.315 415 G HA3 0.737 4.698 3.960 0.001 0.000 0.315 415 G C -1.454 173.001 174.900 -0.741 0.000 1.231 415 G CA -0.655 44.199 45.100 -0.409 0.000 0.968 415 G HN 0.778 nan 8.290 nan 0.000 0.482 416 H N 1.364 120.182 119.070 -0.421 0.000 2.924 416 H HA 0.216 4.773 4.556 0.001 0.000 0.333 416 H C -1.137 174.149 175.328 -0.069 0.000 0.979 416 H CA -0.663 55.326 56.048 -0.098 0.000 1.326 416 H CB 2.319 32.128 29.762 0.079 0.000 1.600 416 H HN 0.429 nan 8.280 nan 0.000 0.520 417 D N 3.944 124.442 120.400 0.163 0.000 2.225 417 D HA 0.332 4.973 4.640 0.001 0.000 0.248 417 D C 0.334 176.729 176.300 0.158 0.000 1.096 417 D CA -0.122 53.969 54.000 0.152 0.000 0.863 417 D CB 2.165 43.062 40.800 0.161 0.000 1.156 417 D HN 0.421 nan 8.370 nan 0.000 0.450 418 I N 2.224 122.803 120.570 0.016 0.000 2.439 418 I HA 0.126 4.296 4.170 0.001 0.000 0.285 418 I C 0.236 176.321 176.117 -0.054 0.000 1.021 418 I CA -0.758 60.477 61.300 -0.107 0.000 1.091 418 I CB 1.532 39.342 38.000 -0.316 0.000 1.242 418 I HN -0.085 nan 8.210 nan 0.000 0.439 419 K N 7.233 127.623 120.400 -0.017 0.000 2.322 419 K HA 0.579 4.900 4.320 0.001 0.000 0.283 419 K C -0.759 175.846 176.600 0.009 0.000 1.042 419 K CA -0.077 56.219 56.287 0.015 0.000 0.958 419 K CB 1.212 33.730 32.500 0.031 0.000 0.984 419 K HN 0.470 nan 8.250 nan 0.000 0.473 420 I N 1.187 121.784 120.570 0.045 0.000 2.582 420 I HA 0.317 4.487 4.170 0.001 0.000 0.292 420 I C -0.122 176.075 176.117 0.133 0.000 1.066 420 I CA -0.550 60.793 61.300 0.072 0.000 1.053 420 I CB 2.435 40.463 38.000 0.046 0.000 1.241 420 I HN 0.599 nan 8.210 nan 0.000 0.421 421 T N 3.153 117.808 114.554 0.167 0.000 2.718 421 T HA 0.819 5.170 4.350 0.001 0.000 0.306 421 T C -2.057 172.748 174.700 0.175 0.000 1.485 421 T CA -0.400 61.804 62.100 0.173 0.000 0.997 421 T CB 1.773 70.735 68.868 0.157 0.000 1.504 421 T HN 0.784 nan 8.240 nan 0.000 0.497 422 A N 0.699 123.581 122.820 0.103 0.000 2.475 422 A HA 0.668 4.989 4.320 0.001 0.000 0.301 422 A C 0.936 178.522 177.584 0.004 0.000 1.059 422 A CA 0.115 52.157 52.037 0.009 0.000 0.710 422 A CB 1.374 20.303 19.000 -0.120 0.000 1.288 422 A HN 0.992 nan 8.150 nan 0.000 0.408 423 E N 1.145 121.334 120.200 -0.017 0.000 2.160 423 E HA -0.238 4.113 4.350 0.001 0.000 0.195 423 E C 0.779 177.371 176.600 -0.013 0.000 0.991 423 E CA 2.075 58.471 56.400 -0.006 0.000 0.810 423 E CB 0.007 29.701 29.700 -0.011 0.000 0.742 423 E HN 0.593 nan 8.360 nan 0.000 0.466 424 N N -0.095 118.585 118.700 -0.033 0.000 2.820 424 N HA -0.034 4.707 4.740 0.001 0.000 0.279 424 N C -0.749 174.736 175.510 -0.042 0.000 1.415 424 N CA 1.294 54.324 53.050 -0.032 0.000 1.471 424 N CB 0.381 38.846 38.487 -0.037 0.000 0.822 424 N HN 0.150 nan 8.380 nan 0.000 1.151 425 T N 1.143 115.661 114.554 -0.060 0.000 2.856 425 T HA 0.327 4.678 4.350 0.001 0.000 0.306 425 T C -2.433 172.228 174.700 -0.064 0.000 1.062 425 T CA -0.995 61.063 62.100 -0.070 0.000 1.083 425 T CB 0.545 69.362 68.868 -0.085 0.000 0.984 425 T HN 0.304 nan 8.240 nan 0.000 0.542 426 P HA 0.217 nan 4.420 nan 0.000 0.264 426 P C -0.757 176.601 177.300 0.097 0.000 1.229 426 P CA -0.074 63.010 63.100 -0.026 0.000 0.780 426 P CB 0.232 31.811 31.700 -0.202 0.000 0.808 427 L N 6.726 128.051 121.223 0.170 0.000 2.317 427 L HA 0.466 4.807 4.340 0.001 0.000 0.281 427 L C -1.841 175.277 176.870 0.414 0.000 1.024 427 L CA -2.442 52.525 54.840 0.212 0.000 0.810 427 L CB 2.290 44.233 42.059 -0.194 0.000 1.240 427 L HN 0.161 nan 8.230 nan 0.000 0.427 428 P HA 0.256 nan 4.420 nan 0.000 0.278 428 P C -1.040 176.342 177.300 0.138 0.000 1.266 428 P CA -0.411 62.697 63.100 0.014 0.000 0.807 428 P CB 1.815 33.467 31.700 -0.081 0.000 1.094 429 I N 0.989 121.532 120.570 -0.045 0.000 2.493 429 I HA 0.164 4.335 4.170 0.001 0.000 0.279 429 I C 1.340 177.413 176.117 -0.074 0.000 1.045 429 I CA -0.744 60.521 61.300 -0.059 0.000 1.106 429 I CB 0.655 38.621 38.000 -0.057 0.000 1.216 429 I HN 0.404 nan 8.210 nan 0.000 0.459 430 A N 4.687 127.485 122.820 -0.036 0.000 1.930 430 A HA 0.399 4.720 4.320 0.001 0.000 0.217 430 A C 1.148 178.773 177.584 0.069 0.000 1.175 430 A CA 1.493 53.544 52.037 0.023 0.000 0.627 430 A CB -0.044 18.990 19.000 0.056 0.000 0.815 430 A HN 0.892 nan 8.150 nan 0.000 0.443 431 G N -3.093 105.720 108.800 0.021 0.000 2.336 431 G HA2 0.436 4.397 3.960 0.001 0.000 0.286 431 G HA3 0.436 4.397 3.960 0.001 0.000 0.286 431 G C -1.392 173.432 174.900 -0.128 0.000 1.269 431 G CA 0.173 45.203 45.100 -0.117 0.000 0.873 431 G HN 1.235 nan 8.290 nan 0.000 0.494 432 V N -0.110 119.626 119.914 -0.297 0.000 2.808 432 V HA 0.743 4.864 4.120 0.001 0.000 0.308 432 V C -1.133 174.901 176.094 -0.100 0.000 1.099 432 V CA -0.849 61.348 62.300 -0.172 0.000 0.920 432 V CB 1.660 33.357 31.823 -0.211 0.000 1.014 432 V HN 0.806 nan 8.190 nan 0.000 0.425 433 L N 6.945 128.178 121.223 0.016 0.000 2.257 433 L HA 0.537 4.878 4.340 0.001 0.000 0.290 433 L C -0.648 176.237 176.870 0.025 0.000 1.044 433 L CA -0.303 54.583 54.840 0.076 0.000 0.810 433 L CB 1.260 43.362 42.059 0.072 0.000 1.193 433 L HN 0.479 nan 8.230 nan 0.000 0.425 434 L N 6.029 127.282 121.223 0.049 0.000 2.298 434 L HA 0.459 4.800 4.340 0.001 0.000 0.284 434 L C -2.310 174.632 176.870 0.120 0.000 1.013 434 L CA -1.954 52.942 54.840 0.093 0.000 0.824 434 L CB 1.694 43.800 42.059 0.078 0.000 1.221 434 L HN 0.289 nan 8.230 nan 0.000 0.418 435 P HA 0.157 nan 4.420 nan 0.000 0.271 435 P C -0.656 176.678 177.300 0.057 0.000 1.216 435 P CA -0.075 63.086 63.100 0.103 0.000 0.771 435 P CB 1.032 32.827 31.700 0.158 0.000 0.864 436 T N 0.204 114.775 114.554 0.029 0.000 2.896 436 T HA 0.724 5.075 4.350 0.001 0.000 0.297 436 T C -0.513 174.171 174.700 -0.026 0.000 1.108 436 T CA -0.762 61.331 62.100 -0.013 0.000 1.004 436 T CB 1.008 69.894 68.868 0.031 0.000 1.159 436 T HN 0.113 nan 8.240 nan 0.000 0.499 437 I N 2.046 122.580 120.570 -0.060 0.000 2.495 437 I HA 0.321 4.491 4.170 0.001 0.000 0.277 437 I C -2.675 173.415 176.117 -0.045 0.000 1.045 437 I CA -2.604 58.666 61.300 -0.049 0.000 1.135 437 I CB 2.026 39.984 38.000 -0.071 0.000 1.241 437 I HN 0.373 nan 8.210 nan 0.000 0.469 438 P HA -0.006 nan 4.420 nan 0.000 0.258 438 P C 0.989 178.278 177.300 -0.018 0.000 1.172 438 P CA 1.113 64.208 63.100 -0.007 0.000 0.762 438 P CB 0.531 32.233 31.700 0.004 0.000 0.764 439 G N 3.588 112.377 108.800 -0.018 0.000 2.345 439 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 439 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 439 G C 1.052 175.900 174.900 -0.087 0.000 1.058 439 G CA 0.231 45.311 45.100 -0.034 0.000 0.632 439 G HN 0.511 nan 8.290 nan 0.000 0.508 440 K N -0.969 119.368 120.400 -0.105 0.000 2.370 440 K HA 0.581 4.902 4.320 0.001 0.000 0.194 440 K C -0.129 176.340 176.600 -0.219 0.000 1.070 440 K CA 0.449 56.636 56.287 -0.168 0.000 0.998 440 K CB 0.899 33.313 32.500 -0.144 0.000 0.911 440 K HN 0.326 nan 8.250 nan 0.000 0.533 441 L N 1.815 122.934 121.223 -0.174 0.000 2.680 441 L HA 0.280 4.620 4.340 0.001 0.000 0.260 441 L C -2.297 174.523 176.870 -0.083 0.000 0.975 441 L CA -0.244 54.467 54.840 -0.214 0.000 0.920 441 L CB 1.366 43.209 42.059 -0.361 0.000 1.234 441 L HN -0.068 nan 8.230 nan 0.000 0.429 442 D N 2.958 123.388 120.400 0.050 0.000 2.547 442 D HA 0.498 5.138 4.640 0.001 0.000 0.231 442 D C -0.655 175.795 176.300 0.250 0.000 1.099 442 D CA -0.413 53.668 54.000 0.135 0.000 0.901 442 D CB 2.957 43.834 40.800 0.128 0.000 1.478 442 D HN 0.151 nan 8.370 nan 0.000 0.471 443 V N 2.069 122.095 119.914 0.187 0.000 2.555 443 V HA 0.045 4.166 4.120 0.001 0.000 0.286 443 V C 0.766 176.894 176.094 0.056 0.000 1.044 443 V CA -0.443 61.923 62.300 0.109 0.000 1.026 443 V CB 0.704 32.540 31.823 0.022 0.000 0.981 443 V HN 0.434 nan 8.190 nan 0.000 0.480 444 N N 4.595 123.310 118.700 0.025 0.000 2.555 444 N HA 0.128 4.868 4.740 0.001 0.000 0.244 444 N C 1.092 176.587 175.510 -0.023 0.000 1.114 444 N CA -0.092 52.961 53.050 0.005 0.000 0.963 444 N CB 0.538 39.043 38.487 0.029 0.000 1.276 444 N HN 0.590 nan 8.380 nan 0.000 0.510 445 K N 0.638 121.023 120.400 -0.025 0.000 2.228 445 K HA -0.166 4.154 4.320 0.001 0.000 0.205 445 K C 1.506 178.097 176.600 -0.014 0.000 1.045 445 K CA 1.776 58.046 56.287 -0.028 0.000 0.931 445 K CB 0.102 32.587 32.500 -0.024 0.000 0.727 445 K HN 0.573 nan 8.250 nan 0.000 0.458 446 S N 0.141 115.839 115.700 -0.004 0.000 2.492 446 S HA 0.092 4.563 4.470 0.001 0.000 0.218 446 S C 1.423 176.058 174.600 0.058 0.000 1.016 446 S CA -0.050 58.159 58.200 0.016 0.000 0.916 446 S CB 0.259 63.460 63.200 0.002 0.000 0.791 446 S HN 0.106 nan 8.310 nan 0.000 0.513 447 K N 1.707 122.148 120.400 0.069 0.000 2.404 447 K HA 0.189 4.510 4.320 0.001 0.000 0.194 447 K C -0.316 176.408 176.600 0.206 0.000 1.023 447 K CA 0.222 56.595 56.287 0.143 0.000 1.094 447 K CB 0.225 32.801 32.500 0.127 0.000 0.841 447 K HN 0.283 nan 8.250 nan 0.000 0.523 448 T N 2.890 117.501 114.554 0.096 0.000 2.749 448 T HA 0.219 4.570 4.350 0.001 0.000 0.287 448 T C -0.244 174.477 174.700 0.035 0.000 0.970 448 T CA -0.573 61.521 62.100 -0.011 0.000 0.980 448 T CB 0.664 69.464 68.868 -0.113 0.000 0.924 448 T HN 0.341 nan 8.240 nan 0.000 0.456 449 H N 1.015 120.102 119.070 0.029 0.000 2.918 449 H HA 0.658 5.214 4.556 0.001 0.000 0.303 449 H C -1.820 173.508 175.328 0.000 0.000 1.380 449 H CA -1.234 54.809 56.048 -0.009 0.000 1.134 449 H CB 0.715 30.468 29.762 -0.015 0.000 1.842 449 H HN 0.402 nan 8.280 nan 0.000 0.533 450 I N 0.985 121.638 120.570 0.139 0.000 2.545 450 I HA 0.431 4.601 4.170 0.001 0.000 0.292 450 I C -0.293 175.922 176.117 0.163 0.000 1.040 450 I CA -0.764 60.585 61.300 0.082 0.000 1.068 450 I CB 2.215 40.224 38.000 0.015 0.000 1.251 450 I HN 0.672 nan 8.210 nan 0.000 0.424 451 S N 3.731 119.524 115.700 0.155 0.000 2.498 451 S HA 0.789 5.259 4.470 0.001 0.000 0.317 451 S C -0.602 174.048 174.600 0.082 0.000 1.090 451 S CA -0.742 57.528 58.200 0.116 0.000 1.089 451 S CB 1.467 64.743 63.200 0.127 0.000 0.997 451 S HN 0.410 nan 8.310 nan 0.000 0.470 452 V N 3.688 123.631 119.914 0.050 0.000 2.294 452 V HA 0.400 4.521 4.120 0.001 0.000 0.272 452 V C -0.084 176.001 176.094 -0.015 0.000 1.027 452 V CA -0.737 61.580 62.300 0.028 0.000 0.823 452 V CB -0.240 31.601 31.823 0.029 0.000 1.030 452 V HN 1.022 nan 8.190 nan 0.000 0.457 453 N N 4.267 122.931 118.700 -0.060 0.000 2.754 453 N HA -0.204 4.536 4.740 0.001 0.000 0.248 453 N C 1.113 176.609 175.510 -0.023 0.000 1.093 453 N CA 1.794 54.771 53.050 -0.123 0.000 0.699 453 N CB -1.189 37.196 38.487 -0.170 0.000 1.016 453 N HN 1.309 nan 8.380 nan 0.000 0.552 454 G N -0.845 107.968 108.800 0.021 0.000 2.279 454 G HA2 -0.353 3.608 3.960 0.001 0.000 0.223 454 G HA3 -0.353 3.608 3.960 0.001 0.000 0.223 454 G C 0.127 175.029 174.900 0.003 0.000 1.015 454 G CA 0.194 45.305 45.100 0.019 0.000 0.621 454 G HN 0.601 nan 8.290 nan 0.000 0.506 455 R N 1.682 122.182 120.500 0.001 0.000 2.357 455 R HA 0.358 4.699 4.340 0.001 0.000 0.330 455 R C 0.318 176.615 176.300 -0.005 0.000 1.102 455 R CA -0.255 55.842 56.100 -0.005 0.000 0.974 455 R CB 0.108 30.407 30.300 -0.001 0.000 1.002 455 R HN 0.204 nan 8.270 nan 0.000 0.463 456 K N 6.138 126.517 120.400 -0.035 0.000 2.349 456 K HA 0.124 4.444 4.320 0.001 0.000 0.289 456 K C -0.636 175.934 176.600 -0.050 0.000 1.064 456 K CA -0.052 56.194 56.287 -0.070 0.000 0.947 456 K CB 0.435 32.820 32.500 -0.191 0.000 1.007 456 K HN 0.582 nan 8.250 nan 0.000 0.478 457 I N 5.298 125.867 120.570 -0.002 0.000 2.378 457 I HA 0.302 4.472 4.170 0.001 0.000 0.291 457 I C 0.565 176.698 176.117 0.026 0.000 0.992 457 I CA -1.001 60.302 61.300 0.004 0.000 1.154 457 I CB 1.460 39.466 38.000 0.011 0.000 1.315 457 I HN 0.403 nan 8.210 nan 0.000 0.448 458 R N 5.677 126.179 120.500 0.003 0.000 2.637 458 R HA 0.580 4.921 4.340 0.001 0.000 0.269 458 R C -0.537 175.763 176.300 0.000 0.000 1.089 458 R CA -0.285 55.824 56.100 0.016 0.000 1.177 458 R CB 0.963 31.260 30.300 -0.006 0.000 1.091 458 R HN 0.589 nan 8.270 nan 0.000 0.540 459 M N 1.113 120.706 119.600 -0.011 0.000 2.464 459 M HA 0.405 4.886 4.480 0.001 0.000 0.308 459 M C 0.050 176.312 176.300 -0.062 0.000 1.127 459 M CA -0.589 54.676 55.300 -0.057 0.000 0.913 459 M CB 2.652 35.192 32.600 -0.099 0.000 1.689 459 M HN 0.146 nan 8.290 nan 0.000 0.445 460 R N 1.392 121.849 120.500 -0.072 0.000 2.235 460 R HA 0.415 4.756 4.340 0.001 0.000 0.338 460 R C -1.201 175.050 176.300 -0.082 0.000 1.087 460 R CA -0.191 55.880 56.100 -0.047 0.000 0.948 460 R CB 0.180 30.472 30.300 -0.012 0.000 1.099 460 R HN 0.730 nan 8.270 nan 0.000 0.483 461 c N 2.294 120.852 118.600 -0.070 0.000 2.351 461 c HA 0.613 5.184 4.570 0.001 0.000 0.359 461 c C 0.208 174.297 174.090 -0.001 0.000 1.193 461 c CA -0.654 55.628 56.329 -0.077 0.000 2.270 461 c CB 1.022 43.484 42.510 -0.080 0.000 2.369 461 c HN 0.809 nan 8.230 nan 0.000 0.553 462 R N 0.755 121.279 120.500 0.039 0.000 2.678 462 R HA 0.471 4.812 4.340 0.001 0.000 0.267 462 R C -1.123 175.228 176.300 0.086 0.000 1.173 462 R CA -0.229 55.913 56.100 0.070 0.000 1.061 462 R CB 0.653 31.014 30.300 0.102 0.000 1.262 462 R HN 0.906 nan 8.270 nan 0.000 0.427 463 A N 6.008 128.863 122.820 0.058 0.000 2.496 463 A HA 0.168 4.489 4.320 0.001 0.000 0.278 463 A C 1.249 178.866 177.584 0.055 0.000 1.137 463 A CA -0.178 51.893 52.037 0.056 0.000 0.805 463 A CB -0.296 18.729 19.000 0.040 0.000 1.077 463 A HN 0.835 nan 8.150 nan 0.000 0.513 464 I N 0.728 121.338 120.570 0.065 0.000 2.202 464 I HA -0.076 4.095 4.170 0.001 0.000 0.242 464 I C 1.097 177.229 176.117 0.025 0.000 1.091 464 I CA 1.220 62.545 61.300 0.041 0.000 1.368 464 I CB 0.049 38.070 38.000 0.034 0.000 1.058 464 I HN 0.639 nan 8.210 nan 0.000 0.410 465 D N -1.332 119.085 120.400 0.028 0.000 2.801 465 D HA 0.290 4.930 4.640 0.001 0.000 0.277 465 D C 0.558 176.873 176.300 0.024 0.000 1.125 465 D CA 0.009 54.021 54.000 0.020 0.000 1.102 465 D CB 1.554 42.364 40.800 0.016 0.000 1.400 465 D HN -0.006 nan 8.370 nan 0.000 0.601 466 G N -0.525 108.286 108.800 0.018 0.000 2.887 466 G HA2 -0.025 3.936 3.960 0.001 0.000 0.211 466 G HA3 -0.025 3.936 3.960 0.001 0.000 0.211 466 G C 0.650 175.561 174.900 0.019 0.000 1.152 466 G CA 0.131 45.242 45.100 0.018 0.000 0.769 466 G HN 0.302 nan 8.290 nan 0.000 0.541 467 D N -0.454 119.958 120.400 0.019 0.000 2.346 467 D HA 0.154 4.794 4.640 0.001 0.000 0.206 467 D C 0.153 176.471 176.300 0.030 0.000 1.001 467 D CA 0.446 54.458 54.000 0.020 0.000 0.871 467 D CB 1.573 42.382 40.800 0.015 0.000 0.943 467 D HN 0.104 nan 8.370 nan 0.000 0.518 468 V N 0.076 120.014 119.914 0.039 0.000 2.882 468 V HA 0.249 4.369 4.120 0.001 0.000 0.295 468 V C -1.153 174.985 176.094 0.072 0.000 1.273 468 V CA -0.411 61.923 62.300 0.056 0.000 0.949 468 V CB 2.220 34.073 31.823 0.050 0.000 1.071 468 V HN -0.144 nan 8.190 nan 0.000 0.432 469 T N 6.477 121.081 114.554 0.084 0.000 2.895 469 T HA 0.656 5.007 4.350 0.001 0.000 0.283 469 T C -1.224 173.552 174.700 0.127 0.000 1.014 469 T CA -0.109 62.045 62.100 0.089 0.000 1.037 469 T CB 1.177 70.079 68.868 0.055 0.000 1.006 469 T HN 0.597 nan 8.240 nan 0.000 0.468 470 F N 2.568 122.509 119.950 -0.015 0.000 2.493 470 F HA 0.606 5.134 4.527 0.001 0.000 0.329 470 F C -0.986 174.795 175.800 -0.031 0.000 1.126 470 F CA -1.068 56.916 58.000 -0.028 0.000 0.937 470 F CB 0.716 39.699 39.000 -0.029 0.000 1.146 470 F HN 0.492 nan 8.300 nan 0.000 0.442 471 c N 6.281 124.295 118.600 -0.977 0.000 2.382 471 c HA 0.714 5.285 4.570 0.001 0.000 0.327 471 c C -0.323 173.103 174.090 -1.106 0.000 1.250 471 c CA -0.819 55.049 56.329 -0.769 0.000 1.707 471 c CB 1.257 43.522 42.510 -0.409 0.000 2.272 471 c HN 0.922 nan 8.230 nan 0.000 0.506 472 R N 3.880 123.997 120.500 -0.639 0.000 2.621 472 R HA 0.500 4.841 4.340 0.001 0.000 0.292 472 R C -2.858 173.346 176.300 -0.159 0.000 0.969 472 R CA -1.250 54.645 56.100 -0.341 0.000 0.887 472 R CB 2.135 32.419 30.300 -0.026 0.000 1.180 472 R HN 0.471 nan 8.270 nan 0.000 0.450 473 P HA 0.057 nan 4.420 nan 0.000 0.271 473 P C -0.565 176.714 177.300 -0.036 0.000 1.216 473 P CA -0.072 62.988 63.100 -0.068 0.000 0.776 473 P CB 1.167 32.830 31.700 -0.062 0.000 0.881 474 K N 1.012 121.397 120.400 -0.025 0.000 2.057 474 K HA -0.004 4.317 4.320 0.001 0.000 0.206 474 K C 0.964 177.561 176.600 -0.004 0.000 1.050 474 K CA 1.272 57.553 56.287 -0.011 0.000 0.935 474 K CB -0.125 32.369 32.500 -0.009 0.000 0.715 474 K HN 0.588 nan 8.250 nan 0.000 0.439 475 S N 1.255 116.952 115.700 -0.005 0.000 2.501 475 S HA 0.410 4.881 4.470 0.001 0.000 0.301 475 S C -2.739 171.856 174.600 -0.007 0.000 1.096 475 S CA -1.995 56.207 58.200 0.004 0.000 1.063 475 S CB 1.679 64.885 63.200 0.010 0.000 1.042 475 S HN -0.154 nan 8.310 nan 0.000 0.494 476 P HA 0.118 nan 4.420 nan 0.000 0.263 476 P C -1.143 176.106 177.300 -0.086 0.000 1.175 476 P CA -0.080 62.984 63.100 -0.060 0.000 0.761 476 P CB 0.311 32.016 31.700 0.008 0.000 0.794 477 V N 5.035 124.826 119.914 -0.206 0.000 2.407 477 V HA 0.348 4.469 4.120 0.001 0.000 0.291 477 V C -0.668 175.268 176.094 -0.263 0.000 1.018 477 V CA -0.341 61.874 62.300 -0.141 0.000 0.842 477 V CB 0.592 32.370 31.823 -0.075 0.000 0.996 477 V HN 0.408 nan 8.190 nan 0.000 0.426 478 Y N 3.390 123.722 120.300 0.053 0.000 2.485 478 Y HA 0.776 5.327 4.550 0.001 0.000 0.345 478 Y C 0.110 176.046 175.900 0.060 0.000 0.998 478 Y CA -0.925 57.215 58.100 0.066 0.000 1.059 478 Y CB 2.368 40.851 38.460 0.038 0.000 1.234 478 Y HN 0.519 nan 8.280 nan 0.000 0.461 479 V N -0.385 119.679 119.914 0.250 0.000 3.040 479 V HA 1.120 5.241 4.120 0.001 0.000 0.312 479 V C -0.270 175.897 176.094 0.122 0.000 1.115 479 V CA -0.401 61.999 62.300 0.167 0.000 0.998 479 V CB 1.514 33.448 31.823 0.185 0.000 1.042 479 V HN 1.029 nan 8.190 nan 0.000 0.433 480 G N 0.868 109.715 108.800 0.078 0.000 2.341 480 G HA2 0.227 4.187 3.960 0.001 0.000 0.299 480 G HA3 0.227 4.187 3.960 0.001 0.000 0.299 480 G C -1.411 173.511 174.900 0.038 0.000 1.274 480 G CA -0.619 44.502 45.100 0.035 0.000 0.853 480 G HN 0.957 nan 8.290 nan 0.000 0.493 481 N N 0.828 119.539 118.700 0.018 0.000 2.427 481 N HA 0.408 5.149 4.740 0.001 0.000 0.269 481 N C 1.253 176.779 175.510 0.026 0.000 1.235 481 N CA 1.772 54.837 53.050 0.026 0.000 0.934 481 N CB 0.263 38.756 38.487 0.010 0.000 1.121 481 N HN 1.993 nan 8.380 nan 0.000 0.480 482 G N 2.044 110.874 108.800 0.051 0.000 2.157 482 G HA2 -0.204 3.757 3.960 0.001 0.000 0.239 482 G HA3 -0.204 3.757 3.960 0.001 0.000 0.239 482 G C -0.458 174.424 174.900 -0.029 0.000 0.982 482 G CA 0.249 45.368 45.100 0.033 0.000 0.650 482 G HN 0.588 nan 8.290 nan 0.000 0.527 483 V N 2.182 122.086 119.914 -0.016 0.000 2.445 483 V HA 0.577 4.698 4.120 0.001 0.000 0.283 483 V C 0.005 176.090 176.094 -0.015 0.000 1.014 483 V CA -0.512 61.736 62.300 -0.086 0.000 0.852 483 V CB 0.931 32.744 31.823 -0.017 0.000 1.021 483 V HN 0.687 nan 8.190 nan 0.000 0.435 484 H N 2.345 121.447 119.070 0.054 0.000 2.651 484 H HA 0.985 5.542 4.556 0.001 0.000 0.353 484 H C -0.257 175.105 175.328 0.056 0.000 1.178 484 H CA -0.574 55.509 56.048 0.058 0.000 1.224 484 H CB 1.952 31.744 29.762 0.050 0.000 1.702 484 H HN 0.730 nan 8.280 nan 0.000 0.550 485 A N 0.917 123.876 122.820 0.232 0.000 2.594 485 A HA 0.543 4.864 4.320 0.001 0.000 0.291 485 A C -1.370 176.289 177.584 0.124 0.000 1.105 485 A CA -0.864 51.265 52.037 0.154 0.000 0.694 485 A CB 1.523 20.578 19.000 0.092 0.000 1.291 485 A HN 0.896 nan 8.150 nan 0.000 0.410 486 N N 0.244 119.003 118.700 0.099 0.000 2.504 486 N HA 0.492 5.233 4.740 0.001 0.000 0.280 486 N C -1.471 174.060 175.510 0.035 0.000 1.052 486 N CA -0.399 52.692 53.050 0.069 0.000 0.887 486 N CB 1.214 39.754 38.487 0.089 0.000 1.323 486 N HN 0.652 nan 8.380 nan 0.000 0.509 487 L N 3.691 124.903 121.223 -0.018 0.000 2.281 487 L HA 0.388 4.729 4.340 0.001 0.000 0.285 487 L C -0.821 176.000 176.870 -0.081 0.000 1.074 487 L CA -0.265 54.530 54.840 -0.075 0.000 0.817 487 L CB 0.265 42.250 42.059 -0.123 0.000 1.168 487 L HN 0.728 nan 8.230 nan 0.000 0.434 488 H N 4.082 122.975 119.070 -0.294 0.000 2.691 488 H HA 0.501 5.058 4.556 0.001 0.000 0.281 488 H C -1.257 173.880 175.328 -0.319 0.000 1.121 488 H CA -0.607 55.242 56.048 -0.332 0.000 1.254 488 H CB 0.753 30.154 29.762 -0.603 0.000 1.390 488 H HN 0.461 nan 8.280 nan 0.000 0.491 489 V N 4.425 124.061 119.914 -0.464 0.000 2.432 489 V HA 0.481 4.602 4.120 0.001 0.000 0.271 489 V C 0.393 176.099 176.094 -0.646 0.000 1.046 489 V CA -0.176 61.806 62.300 -0.531 0.000 0.945 489 V CB 0.749 32.247 31.823 -0.541 0.000 0.992 489 V HN 0.936 nan 8.190 nan 0.000 0.471 490 A N 5.983 128.483 122.820 -0.533 0.000 2.288 490 A HA 0.844 5.165 4.320 0.001 0.000 0.320 490 A C -0.921 176.465 177.584 -0.330 0.000 1.217 490 A CA -0.312 51.531 52.037 -0.324 0.000 0.840 490 A CB 0.326 19.272 19.000 -0.090 0.000 1.179 490 A HN 0.573 nan 8.150 nan 0.000 0.504 491 F N 0.584 120.569 119.950 0.058 0.000 2.470 491 F HA 0.573 5.101 4.527 0.001 0.000 0.329 491 F C 0.356 176.199 175.800 0.071 0.000 1.072 491 F CA -0.225 57.788 58.000 0.021 0.000 0.989 491 F CB 1.913 40.881 39.000 -0.053 0.000 1.193 491 F HN 0.741 nan 8.300 nan 0.000 0.481 492 H N 1.113 120.290 119.070 0.179 0.000 2.679 492 H HA 0.683 5.240 4.556 0.001 0.000 0.360 492 H C -1.387 173.925 175.328 -0.027 0.000 1.105 492 H CA -0.926 55.156 56.048 0.057 0.000 1.196 492 H CB 1.176 30.965 29.762 0.045 0.000 1.636 492 H HN 0.587 nan 8.280 nan 0.000 0.531 493 R N 3.324 123.355 120.500 -0.782 0.000 2.439 493 R HA 0.368 4.708 4.340 0.001 0.000 0.310 493 R C -0.067 175.821 176.300 -0.687 0.000 0.955 493 R CA -0.503 55.217 56.100 -0.633 0.000 0.853 493 R CB 1.836 31.769 30.300 -0.612 0.000 1.171 493 R HN 0.601 nan 8.270 nan 0.000 0.449 494 S N 0.062 115.527 115.700 -0.391 0.000 2.483 494 S HA 0.038 4.508 4.470 0.001 0.000 0.221 494 S C 0.655 175.184 174.600 -0.117 0.000 1.030 494 S CA 0.142 58.237 58.200 -0.174 0.000 0.925 494 S CB 0.543 63.737 63.200 -0.009 0.000 0.795 494 S HN 0.501 nan 8.310 nan 0.000 0.511 495 S N 1.422 117.040 115.700 -0.137 0.000 2.565 495 S HA 0.353 4.823 4.470 0.001 0.000 0.290 495 S C 0.772 175.295 174.600 -0.128 0.000 1.150 495 S CA -0.664 57.479 58.200 -0.096 0.000 1.058 495 S CB 1.127 64.282 63.200 -0.074 0.000 1.032 495 S HN 0.308 nan 8.310 nan 0.000 0.510 496 S N 2.181 117.836 115.700 -0.076 0.000 2.597 496 S HA 0.230 4.701 4.470 0.001 0.000 0.224 496 S C 0.263 174.837 174.600 -0.045 0.000 0.955 496 S CA -0.453 57.711 58.200 -0.060 0.000 0.933 496 S CB -0.197 63.001 63.200 -0.003 0.000 0.788 496 S HN 0.779 nan 8.310 nan 0.000 0.488 497 E N 3.035 123.202 120.200 -0.055 0.000 2.283 497 E HA 0.166 4.517 4.350 0.001 0.000 0.278 497 E C -0.028 176.514 176.600 -0.097 0.000 1.027 497 E CA -0.844 55.535 56.400 -0.036 0.000 0.843 497 E CB 0.620 30.323 29.700 0.005 0.000 1.062 497 E HN 0.243 nan 8.360 nan 0.000 0.401 498 K N 4.611 124.934 120.400 -0.129 0.000 2.382 498 K HA 0.102 4.422 4.320 0.001 0.000 0.275 498 K C -0.099 176.279 176.600 -0.370 0.000 1.009 498 K CA -0.095 56.060 56.287 -0.221 0.000 0.970 498 K CB 0.382 32.757 32.500 -0.208 0.000 0.934 498 K HN 0.465 nan 8.250 nan 0.000 0.479 499 I N 3.880 124.283 120.570 -0.278 0.000 2.618 499 I HA -0.062 4.109 4.170 0.001 0.000 0.284 499 I C 0.870 176.784 176.117 -0.338 0.000 1.146 499 I CA 0.219 61.380 61.300 -0.232 0.000 1.425 499 I CB 0.192 38.102 38.000 -0.150 0.000 1.383 499 I HN 0.391 nan 8.210 nan 0.000 0.562 500 H N 4.424 123.481 119.070 -0.021 0.000 2.463 500 H HA 0.096 4.653 4.556 0.001 0.000 0.332 500 H C 1.053 176.378 175.328 -0.005 0.000 1.127 500 H CA -0.299 55.743 56.048 -0.010 0.000 1.238 500 H CB 1.948 31.705 29.762 -0.010 0.000 1.478 500 H HN 0.659 nan 8.280 nan 0.000 0.499 501 S N 2.653 118.414 115.700 0.101 0.000 2.378 501 S HA -0.269 4.202 4.470 0.001 0.000 0.229 501 S C 1.782 176.415 174.600 0.055 0.000 1.052 501 S CA 2.072 60.309 58.200 0.061 0.000 1.084 501 S CB -0.194 63.039 63.200 0.055 0.000 0.950 501 S HN 0.829 nan 8.310 nan 0.000 0.440 502 N N 1.128 119.866 118.700 0.064 0.000 2.192 502 N HA -0.195 4.546 4.740 0.001 0.000 0.188 502 N C 1.475 177.007 175.510 0.037 0.000 1.013 502 N CA 1.640 54.714 53.050 0.041 0.000 0.863 502 N CB -0.800 37.705 38.487 0.031 0.000 0.990 502 N HN 0.667 nan 8.380 nan 0.000 0.430 503 E N 0.744 120.975 120.200 0.051 0.000 2.106 503 E HA 0.022 4.373 4.350 0.001 0.000 0.192 503 E C 0.450 177.063 176.600 0.021 0.000 0.984 503 E CA 0.290 56.710 56.400 0.034 0.000 0.806 503 E CB -0.066 29.657 29.700 0.038 0.000 0.750 503 E HN 0.422 nan 8.360 nan 0.000 0.458 504 I N 2.215 122.800 120.570 0.025 0.000 2.574 504 I HA -0.074 4.097 4.170 0.001 0.000 0.291 504 I C 0.748 176.876 176.117 0.019 0.000 1.131 504 I CA 0.109 61.424 61.300 0.026 0.000 1.352 504 I CB 0.651 38.669 38.000 0.031 0.000 1.431 504 I HN -0.055 nan 8.210 nan 0.000 0.543 505 S N 2.911 118.621 115.700 0.017 0.000 2.535 505 S HA 0.082 4.552 4.470 0.001 0.000 0.214 505 S C 0.504 175.106 174.600 0.003 0.000 0.980 505 S CA -0.066 58.141 58.200 0.011 0.000 0.907 505 S CB 0.209 63.416 63.200 0.011 0.000 0.790 505 S HN 0.712 nan 8.310 nan 0.000 0.510 506 S N 1.864 117.563 115.700 -0.003 0.000 2.560 506 S HA 0.278 4.749 4.470 0.001 0.000 0.283 506 S C -1.993 172.536 174.600 -0.118 0.000 1.141 506 S CA -0.717 57.458 58.200 -0.042 0.000 0.902 506 S CB 1.163 64.344 63.200 -0.032 0.000 1.104 506 S HN 0.195 nan 8.310 nan 0.000 0.454 507 D N 1.989 122.230 120.400 -0.266 0.000 2.525 507 D HA 0.303 4.944 4.640 0.001 0.000 0.229 507 D C 0.207 175.771 176.300 -1.226 0.000 1.202 507 D CA -0.150 53.410 54.000 -0.732 0.000 0.828 507 D CB 0.021 40.588 40.800 -0.388 0.000 1.008 507 D HN 0.487 nan 8.370 nan 0.000 0.493 508 S N -1.063 114.167 115.700 -0.783 0.000 2.618 508 S HA 0.648 5.119 4.470 0.001 0.000 0.277 508 S C -0.709 173.808 174.600 -0.138 0.000 1.138 508 S CA -1.037 56.773 58.200 -0.650 0.000 0.844 508 S CB 1.391 63.873 63.200 -1.196 0.000 1.127 508 S HN 0.111 nan 8.310 nan 0.000 0.474 509 I N 1.476 122.004 120.570 -0.072 0.000 2.354 509 I HA 0.477 4.648 4.170 0.001 0.000 0.292 509 I C 0.568 176.542 176.117 -0.238 0.000 0.989 509 I CA -0.643 60.633 61.300 -0.040 0.000 1.188 509 I CB 1.580 39.586 38.000 0.010 0.000 1.342 509 I HN 0.960 nan 8.210 nan 0.000 0.457 510 G N 6.564 115.251 108.800 -0.188 0.000 2.475 510 G HA2 0.452 4.412 3.960 0.001 0.000 0.322 510 G HA3 0.452 4.412 3.960 0.001 0.000 0.322 510 G C -0.367 174.412 174.900 -0.201 0.000 1.044 510 G CA -0.248 44.715 45.100 -0.228 0.000 1.047 510 G HN 0.360 nan 8.290 nan 0.000 0.436 511 V N 4.182 123.934 119.914 -0.270 0.000 2.488 511 V HA 0.251 4.372 4.120 0.001 0.000 0.277 511 V C 0.450 176.395 176.094 -0.247 0.000 1.046 511 V CA -0.335 61.817 62.300 -0.247 0.000 0.986 511 V CB 0.988 32.641 31.823 -0.283 0.000 0.989 511 V HN 0.509 nan 8.190 nan 0.000 0.475 512 L N 4.977 126.091 121.223 -0.181 0.000 2.289 512 L HA 0.693 5.034 4.340 0.001 0.000 0.285 512 L C 0.960 177.683 176.870 -0.244 0.000 1.049 512 L CA -0.010 54.727 54.840 -0.171 0.000 0.804 512 L CB 1.098 43.133 42.059 -0.040 0.000 1.195 512 L HN 0.763 nan 8.230 nan 0.000 0.428 513 G N 1.216 109.804 108.800 -0.355 0.000 2.782 513 G HA2 0.322 4.283 3.960 0.001 0.000 0.201 513 G HA3 0.322 4.283 3.960 0.001 0.000 0.201 513 G C -0.661 174.182 174.900 -0.096 0.000 1.374 513 G CA -0.494 44.379 45.100 -0.379 0.000 1.039 513 G HN 0.551 nan 8.290 nan 0.000 0.576 514 Y N -0.960 119.440 120.300 0.166 0.000 2.394 514 Y HA 0.411 4.962 4.550 0.001 0.000 0.351 514 Y C 0.619 176.563 175.900 0.074 0.000 1.272 514 Y CA -0.745 57.430 58.100 0.126 0.000 1.508 514 Y CB 0.318 38.875 38.460 0.162 0.000 1.369 514 Y HN 0.430 nan 8.280 nan 0.000 0.639 515 Q N 2.772 122.743 119.800 0.285 0.000 2.322 515 Q HA 0.267 4.608 4.340 0.001 0.000 0.256 515 Q C -0.766 175.379 176.000 0.242 0.000 0.960 515 Q CA -0.768 55.133 55.803 0.164 0.000 0.934 515 Q CB 0.608 29.414 28.738 0.113 0.000 1.200 515 Q HN 0.797 nan 8.270 nan 0.000 0.435 516 K N 1.128 121.614 120.400 0.142 0.000 2.279 516 K HA 0.616 4.937 4.320 0.001 0.000 0.238 516 K C -0.965 175.681 176.600 0.077 0.000 1.084 516 K CA -0.914 55.468 56.287 0.159 0.000 0.885 516 K CB 1.442 34.038 32.500 0.160 0.000 1.319 516 K HN 0.259 nan 8.250 nan 0.000 0.494 517 T N 1.225 115.816 114.554 0.062 0.000 2.842 517 T HA 0.314 4.665 4.350 0.001 0.000 0.308 517 T C -0.973 173.725 174.700 -0.004 0.000 1.041 517 T CA -0.656 61.460 62.100 0.026 0.000 0.964 517 T CB 0.882 69.762 68.868 0.020 0.000 0.972 517 T HN 0.330 nan 8.240 nan 0.000 0.460 518 V N 3.908 123.816 119.914 -0.009 0.000 2.384 518 V HA 0.267 4.388 4.120 0.001 0.000 0.287 518 V C 0.041 176.098 176.094 -0.061 0.000 1.020 518 V CA -0.854 61.431 62.300 -0.026 0.000 0.850 518 V CB 1.150 32.976 31.823 0.004 0.000 0.987 518 V HN 0.934 nan 8.190 nan 0.000 0.436 519 D N 4.748 125.061 120.400 -0.146 0.000 2.704 519 D HA -0.234 4.407 4.640 0.001 0.000 0.232 519 D C 0.776 176.968 176.300 -0.181 0.000 1.183 519 D CA 1.466 55.324 54.000 -0.235 0.000 0.647 519 D CB -0.736 40.036 40.800 -0.046 0.000 1.013 519 D HN 1.136 nan 8.370 nan 0.000 0.415 520 H N -4.070 115.011 119.070 0.018 0.000 3.642 520 H HA -0.168 4.389 4.556 0.001 0.000 0.185 520 H C 0.152 175.488 175.328 0.014 0.000 0.992 520 H CA 1.610 57.667 56.048 0.015 0.000 1.216 520 H CB -1.379 28.390 29.762 0.012 0.000 1.055 520 H HN 0.267 nan 8.280 nan 0.000 0.351 521 T N 2.105 116.702 114.554 0.072 0.000 2.792 521 T HA 0.295 4.646 4.350 0.001 0.000 0.280 521 T C 0.189 174.905 174.700 0.028 0.000 0.990 521 T CA -1.075 61.056 62.100 0.050 0.000 0.960 521 T CB 1.711 70.603 68.868 0.040 0.000 0.939 521 T HN 0.067 nan 8.240 nan 0.000 0.439 522 K N 2.889 123.305 120.400 0.027 0.000 2.378 522 K HA 0.440 4.760 4.320 0.001 0.000 0.288 522 K C -0.459 176.146 176.600 0.007 0.000 1.057 522 K CA -0.065 56.235 56.287 0.023 0.000 0.971 522 K CB 0.986 33.502 32.500 0.026 0.000 0.975 522 K HN 0.398 nan 8.250 nan 0.000 0.475 523 V N 3.263 123.180 119.914 0.005 0.000 3.130 523 V HA 0.374 4.495 4.120 0.001 0.000 0.310 523 V C -1.160 174.920 176.094 -0.024 0.000 1.158 523 V CA -1.036 61.255 62.300 -0.015 0.000 1.029 523 V CB 2.578 34.393 31.823 -0.013 0.000 1.057 523 V HN 0.792 nan 8.190 nan 0.000 0.436 524 N N 1.860 120.530 118.700 -0.050 0.000 2.487 524 N HA 0.424 5.165 4.740 0.001 0.000 0.292 524 N C -0.550 174.884 175.510 -0.125 0.000 1.108 524 N CA -0.175 52.823 53.050 -0.087 0.000 0.956 524 N CB 1.507 39.948 38.487 -0.077 0.000 1.176 524 N HN 0.645 nan 8.380 nan 0.000 0.484 525 S N 0.897 116.454 115.700 -0.239 0.000 2.546 525 S HA -0.037 4.433 4.470 0.001 0.000 0.290 525 S C -0.122 174.391 174.600 -0.145 0.000 1.262 525 S CA -0.021 58.051 58.200 -0.213 0.000 1.083 525 S CB -0.115 62.801 63.200 -0.473 0.000 0.859 525 S HN 0.322 nan 8.310 nan 0.000 0.495 526 K N 5.198 125.576 120.400 -0.036 0.000 2.240 526 K HA 0.426 4.747 4.320 0.001 0.000 0.271 526 K C -1.201 175.296 176.600 -0.172 0.000 1.018 526 K CA -0.509 55.699 56.287 -0.133 0.000 0.874 526 K CB 0.566 32.987 32.500 -0.133 0.000 1.098 526 K HN 0.602 nan 8.250 nan 0.000 0.458 527 L N 2.975 123.995 121.223 -0.338 0.000 2.319 527 L HA 0.331 4.672 4.340 0.001 0.000 0.281 527 L C -0.436 175.939 176.870 -0.826 0.000 1.005 527 L CA -0.662 53.831 54.840 -0.579 0.000 0.828 527 L CB 1.916 43.801 42.059 -0.290 0.000 1.227 527 L HN 0.498 nan 8.230 nan 0.000 0.415 528 S N 4.559 119.418 115.700 -1.402 0.000 2.462 528 S HA 0.605 5.076 4.470 0.001 0.000 0.294 528 S C -0.383 173.792 174.600 -0.709 0.000 1.144 528 S CA -0.619 56.996 58.200 -0.974 0.000 1.088 528 S CB 1.456 64.106 63.200 -0.917 0.000 1.009 528 S HN 0.287 nan 8.310 nan 0.000 0.484 529 L N 4.109 124.984 121.223 -0.581 0.000 2.337 529 L HA 0.466 4.807 4.340 0.001 0.000 0.269 529 L C -0.868 175.997 176.870 -0.008 0.000 1.018 529 L CA -0.232 54.375 54.840 -0.389 0.000 0.876 529 L CB -0.392 41.090 42.059 -0.962 0.000 1.236 529 L HN 0.568 nan 8.230 nan 0.000 0.436 530 F N 4.094 124.069 119.950 0.042 0.000 2.429 530 F HA 0.396 4.924 4.527 0.001 0.000 0.348 530 F C 0.644 176.528 175.800 0.140 0.000 1.109 530 F CA -0.080 57.834 58.000 -0.142 0.000 1.232 530 F CB 0.547 39.148 39.000 -0.664 0.000 1.157 530 F HN 0.341 nan 8.300 nan 0.000 0.564 531 F N -0.865 119.210 119.950 0.207 0.000 2.654 531 F HA 0.747 5.275 4.527 0.001 0.000 0.334 531 F C -0.983 174.801 175.800 -0.026 0.000 1.078 531 F CA -1.500 56.475 58.000 -0.042 0.000 0.986 531 F CB 1.202 40.124 39.000 -0.130 0.000 1.362 531 F HN 0.364 nan 8.300 nan 0.000 0.498 532 E N 1.264 121.606 120.200 0.237 0.000 2.224 532 E HA 0.419 4.769 4.350 0.001 0.000 0.265 532 E C -1.340 175.345 176.600 0.141 0.000 0.878 532 E CA -0.901 55.590 56.400 0.151 0.000 0.759 532 E CB 1.972 31.705 29.700 0.056 0.000 1.164 532 E HN 0.471 nan 8.360 nan 0.000 0.414 533 I N 3.797 124.446 120.570 0.132 0.000 2.371 533 I HA 0.291 4.461 4.170 0.001 0.000 0.290 533 I C 0.438 176.567 176.117 0.020 0.000 1.028 533 I CA 0.098 61.426 61.300 0.047 0.000 1.345 533 I CB 0.491 38.506 38.000 0.026 0.000 1.407 533 I HN 0.466 nan 8.210 nan 0.000 0.501 534 K N 3.029 123.435 120.400 0.010 0.000 2.213 534 K HA 0.705 5.026 4.320 0.001 0.000 0.254 534 K C -0.360 176.256 176.600 0.026 0.000 1.062 534 K CA -0.772 55.525 56.287 0.016 0.000 0.884 534 K CB 1.860 34.370 32.500 0.017 0.000 1.437 534 K HN 0.617 nan 8.250 nan 0.000 0.464 535 S N 0.000 115.715 115.700 0.026 0.000 2.498 535 S HA 0.000 4.471 4.470 0.001 0.000 0.327 535 S CA 0.000 58.220 58.200 0.034 0.000 1.107 535 S CB 0.000 63.238 63.200 0.063 0.000 0.593 535 S HN 0.000 nan 8.310 nan 0.000 0.517