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 3kd8_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSIILIVLDG LGDRPGSDLQ NRTPLQAAFR PNLNWLASHG INGIXHPIXX DATA SEQUENCE XXXXXXDTSH XSLLGYDPKV YYPGRGPFEA LGLGXDIRPG DLAFRANFAT DATA SEQUENCE NRDGVIVDRR AGRENKGNEE LADAISLDXG EYSFRVKSGV EHRAALVVSG DATA SEQUENCE PDLSDXIGDS DPHREGLPPE KIRPTDPSGD RTAEVXNAYL EEARRILSDH DATA SEQUENCE RVNKERVKNG RLPGNELLVR SAGKVPAIPS FTEKNRXKGA cVVGSPWLKG DATA SEQUENCE LcRLLRXDVF DVPGAXXXVG SNYRGKIEKA VDLTSSHDFV LVNIKXXXXX DATA SEQUENCE XXXXNYPLKR DVIEDIDRAX EPLKSIGDHA VICVTGDXXX XXXXXXXXGD DATA SEQUENCE PVPIVFYTDG VXNDGVHLFD ELSSASGSLR ITSYNVXDIL XQLAG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.642 176.600 0.070 0.000 0.988 2 K CA 0.000 56.320 56.287 0.054 0.000 0.838 2 K CB 0.000 32.508 32.500 0.013 0.000 1.064 3 S N 0.230 115.979 115.700 0.081 0.000 2.681 3 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 3 S C -0.556 174.067 174.600 0.038 0.000 1.209 3 S CA -0.513 57.737 58.200 0.085 0.000 0.988 3 S CB 0.359 63.624 63.200 0.108 0.000 1.006 3 S HN 0.377 nan 8.310 nan 0.000 0.558 4 I N 2.776 123.372 120.570 0.043 0.000 2.478 4 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 4 I C -1.063 174.948 176.117 -0.175 0.000 1.042 4 I CA -0.524 60.774 61.300 -0.003 0.000 1.067 4 I CB 1.744 39.832 38.000 0.146 0.000 1.233 4 I HN 0.425 nan 8.210 nan 0.000 0.431 5 I N 6.874 127.337 120.570 -0.178 0.000 2.339 5 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 5 I C -0.547 175.431 176.117 -0.232 0.000 0.994 5 I CA -0.725 60.422 61.300 -0.256 0.000 1.191 5 I CB 1.619 39.517 38.000 -0.169 0.000 1.343 5 I HN 0.340 nan 8.210 nan 0.000 0.458 6 L N 8.550 129.580 121.223 -0.321 0.000 2.305 6 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 6 L C -0.839 175.951 176.870 -0.134 0.000 1.013 6 L CA -0.012 54.727 54.840 -0.169 0.000 0.819 6 L CB 1.069 43.086 42.059 -0.071 0.000 1.227 6 L HN 0.393 nan 8.230 nan 0.000 0.417 7 I N 5.984 126.486 120.570 -0.113 0.000 2.330 7 I HA 0.366 4.535 4.170 -0.000 0.000 0.289 7 I C -0.623 175.455 176.117 -0.066 0.000 1.001 7 I CA -0.691 60.554 61.300 -0.092 0.000 1.193 7 I CB 1.721 39.652 38.000 -0.115 0.000 1.345 7 I HN 0.286 nan 8.210 nan 0.000 0.461 8 V N 7.660 127.560 119.914 -0.023 0.000 2.383 8 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 8 V C 0.163 176.265 176.094 0.013 0.000 1.036 8 V CA -0.538 61.757 62.300 -0.007 0.000 0.889 8 V CB 1.452 33.276 31.823 0.001 0.000 0.985 8 V HN 0.471 nan 8.190 nan 0.000 0.459 9 L N 4.564 125.790 121.223 0.006 0.000 2.259 9 L HA 0.402 4.741 4.340 -0.000 0.000 0.288 9 L C 0.344 177.236 176.870 0.036 0.000 1.051 9 L CA -0.241 54.603 54.840 0.006 0.000 0.824 9 L CB 0.742 42.799 42.059 -0.002 0.000 1.206 9 L HN 0.587 nan 8.230 nan 0.000 0.429 10 D N 3.682 124.123 120.400 0.068 0.000 2.371 10 D HA 0.154 4.794 4.640 -0.000 0.000 0.256 10 D C 0.904 177.246 176.300 0.070 0.000 1.193 10 D CA 0.710 54.776 54.000 0.109 0.000 0.881 10 D CB 1.312 42.214 40.800 0.169 0.000 1.143 10 D HN 0.820 nan 8.370 nan 0.000 0.473 11 G N 3.789 112.623 108.800 0.057 0.000 2.289 11 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.280 11 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.280 11 G C 0.346 175.245 174.900 -0.001 0.000 1.089 11 G CA -0.087 45.029 45.100 0.026 0.000 0.939 11 G HN 0.485 nan 8.290 nan 0.000 0.499 12 L N -0.568 120.653 121.223 -0.002 0.000 2.543 12 L HA 0.577 4.917 4.340 -0.000 0.000 0.231 12 L C 1.913 178.759 176.870 -0.040 0.000 1.194 12 L CA 0.611 55.438 54.840 -0.022 0.000 0.823 12 L CB 0.493 42.546 42.059 -0.011 0.000 1.374 12 L HN 1.312 nan 8.230 nan 0.000 0.507 13 G N 0.924 109.688 108.800 -0.061 0.000 2.249 13 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.273 13 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.273 13 G C -0.076 174.799 174.900 -0.043 0.000 1.036 13 G CA 0.247 45.308 45.100 -0.066 0.000 0.824 13 G HN 0.659 nan 8.290 nan 0.000 0.504 14 D N -0.472 119.901 120.400 -0.045 0.000 2.300 14 D HA 0.307 4.947 4.640 -0.000 0.000 0.235 14 D C 1.353 177.674 176.300 0.035 0.000 1.338 14 D CA 0.031 54.022 54.000 -0.016 0.000 0.903 14 D CB 0.382 41.135 40.800 -0.077 0.000 1.180 14 D HN 0.112 nan 8.370 nan 0.000 0.485 15 R N 0.660 121.215 120.500 0.091 0.000 2.615 15 R HA 0.313 4.653 4.340 -0.000 0.000 0.270 15 R C -2.030 174.383 176.300 0.189 0.000 1.081 15 R CA -1.467 54.698 56.100 0.108 0.000 1.154 15 R CB -0.378 29.977 30.300 0.092 0.000 1.063 15 R HN 0.379 nan 8.270 nan 0.000 0.519 16 P HA 0.302 nan 4.420 nan 0.000 0.276 16 P C -0.536 176.796 177.300 0.054 0.000 1.261 16 P CA -0.426 62.763 63.100 0.148 0.000 0.800 16 P CB 0.813 32.553 31.700 0.066 0.000 1.066 17 G N -1.072 107.698 108.800 -0.050 0.000 2.682 17 G HA2 0.377 4.337 3.960 -0.000 0.000 0.300 17 G HA3 0.377 4.337 3.960 -0.000 0.000 0.300 17 G C 0.714 175.482 174.900 -0.221 0.000 1.391 17 G CA -0.376 44.480 45.100 -0.408 0.000 0.990 17 G HN 0.383 nan 8.290 nan 0.000 0.501 18 S N 1.068 116.651 115.700 -0.195 0.000 2.399 18 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 18 S C 1.441 175.990 174.600 -0.085 0.000 1.022 18 S CA 1.673 59.809 58.200 -0.107 0.000 0.983 18 S CB -0.131 63.017 63.200 -0.087 0.000 0.803 18 S HN 0.505 nan 8.310 nan 0.000 0.480 19 D N 1.974 122.299 120.400 -0.125 0.000 2.190 19 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 19 D C 1.340 177.650 176.300 0.016 0.000 0.992 19 D CA 0.959 54.929 54.000 -0.050 0.000 0.854 19 D CB -0.269 40.505 40.800 -0.044 0.000 0.936 19 D HN 0.447 nan 8.370 nan 0.000 0.462 20 L N -0.293 120.949 121.223 0.033 0.000 2.818 20 L HA 0.192 4.532 4.340 -0.000 0.000 0.243 20 L C -0.087 176.812 176.870 0.049 0.000 1.185 20 L CA -0.033 54.857 54.840 0.083 0.000 0.988 20 L CB -0.043 42.119 42.059 0.172 0.000 1.292 20 L HN -0.076 nan 8.230 nan 0.000 0.519 21 Q N 0.314 120.124 119.800 0.017 0.000 2.479 21 Q HA -0.242 4.097 4.340 -0.000 0.000 0.282 21 Q C -0.156 175.850 176.000 0.010 0.000 1.279 21 Q CA 0.556 56.365 55.803 0.010 0.000 0.815 21 Q CB -1.904 26.845 28.738 0.018 0.000 1.204 21 Q HN 0.579 nan 8.270 nan 0.000 0.444 22 N N -0.154 118.546 118.700 -0.001 0.000 2.756 22 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 22 N C -1.070 174.458 175.510 0.030 0.000 1.062 22 N CA 1.640 54.691 53.050 0.002 0.000 0.696 22 N CB -0.076 38.408 38.487 -0.005 0.000 0.946 22 N HN 0.478 nan 8.380 nan 0.000 0.548 23 R N -0.808 119.729 120.500 0.060 0.000 2.854 23 R HA 0.566 4.906 4.340 -0.000 0.000 0.271 23 R C 0.252 176.635 176.300 0.138 0.000 0.996 23 R CA -0.346 55.800 56.100 0.076 0.000 0.961 23 R CB 1.076 31.415 30.300 0.065 0.000 1.182 23 R HN 0.315 nan 8.270 nan 0.000 0.479 24 T N -1.301 113.312 114.554 0.099 0.000 2.868 24 T HA 0.153 4.502 4.350 -0.000 0.000 0.292 24 T C -1.872 172.860 174.700 0.054 0.000 1.028 24 T CA -1.504 60.657 62.100 0.100 0.000 1.059 24 T CB 0.976 69.856 68.868 0.019 0.000 0.991 24 T HN 0.196 nan 8.240 nan 0.000 0.531 25 P HA -0.149 nan 4.420 nan 0.000 0.217 25 P C 1.765 179.051 177.300 -0.023 0.000 1.162 25 P CA 0.608 63.661 63.100 -0.078 0.000 0.901 25 P CB -0.118 31.462 31.700 -0.201 0.000 0.793 26 L N -0.132 121.069 121.223 -0.037 0.000 1.971 26 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 26 L C 2.372 179.243 176.870 0.002 0.000 1.072 26 L CA 1.976 56.805 54.840 -0.017 0.000 0.758 26 L CB -1.675 40.353 42.059 -0.052 0.000 0.889 26 L HN -0.029 nan 8.230 nan 0.000 0.433 27 Q N -1.048 118.748 119.800 -0.008 0.000 2.217 27 Q HA -0.240 4.099 4.340 -0.000 0.000 0.209 27 Q C 1.965 177.990 176.000 0.041 0.000 0.988 27 Q CA 1.787 57.597 55.803 0.011 0.000 0.878 27 Q CB -0.288 28.457 28.738 0.012 0.000 0.909 27 Q HN 0.738 nan 8.270 nan 0.000 0.424 28 A N 0.054 122.905 122.820 0.053 0.000 2.147 28 A HA 0.346 4.666 4.320 -0.000 0.000 0.211 28 A C 0.908 178.544 177.584 0.087 0.000 1.160 28 A CA 0.383 52.463 52.037 0.071 0.000 0.781 28 A CB 0.126 19.174 19.000 0.080 0.000 0.842 28 A HN 0.286 nan 8.150 nan 0.000 0.475 29 A N -0.277 122.590 122.820 0.077 0.000 2.440 29 A HA 0.466 4.785 4.320 -0.000 0.000 0.251 29 A C -0.162 177.506 177.584 0.139 0.000 1.089 29 A CA -0.451 51.646 52.037 0.100 0.000 0.779 29 A CB -0.384 18.653 19.000 0.062 0.000 1.022 29 A HN 0.547 nan 8.150 nan 0.000 0.492 30 F N 2.496 122.464 119.950 0.029 0.000 2.538 30 F HA 0.282 4.809 4.527 -0.000 0.000 0.382 30 F C 0.997 176.816 175.800 0.032 0.000 1.069 30 F CA 0.504 58.523 58.000 0.030 0.000 1.138 30 F CB 0.186 39.200 39.000 0.024 0.000 1.068 30 F HN 0.594 nan 8.300 nan 0.000 0.556 31 R N 7.138 127.375 120.500 -0.438 0.000 2.711 31 R HA 0.158 4.497 4.340 -0.000 0.000 0.350 31 R C -1.917 174.182 176.300 -0.335 0.000 1.146 31 R CA -0.990 54.938 56.100 -0.285 0.000 1.190 31 R CB 0.387 30.643 30.300 -0.073 0.000 1.312 31 R HN 0.408 nan 8.270 nan 0.000 0.635 32 P HA -0.154 nan 4.420 nan 0.000 0.218 32 P C 0.263 177.491 177.300 -0.120 0.000 1.149 32 P CA 1.221 64.135 63.100 -0.310 0.000 0.817 32 P CB 0.318 31.804 31.700 -0.358 0.000 0.785 33 N N 0.244 118.845 118.700 -0.165 0.000 2.135 33 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 33 N C 2.071 177.539 175.510 -0.070 0.000 1.027 33 N CA 0.910 53.884 53.050 -0.127 0.000 0.849 33 N CB -0.920 37.454 38.487 -0.188 0.000 1.002 33 N HN 0.205 nan 8.380 nan 0.000 0.425 34 L N 1.325 122.473 121.223 -0.126 0.000 2.127 34 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 34 L C 1.861 178.699 176.870 -0.053 0.000 1.089 34 L CA 0.883 55.610 54.840 -0.188 0.000 0.757 34 L CB -0.349 41.581 42.059 -0.216 0.000 0.899 34 L HN 0.123 nan 8.230 nan 0.000 0.434 35 N N -0.987 117.732 118.700 0.031 0.000 2.171 35 N HA -0.205 4.535 4.740 -0.000 0.000 0.184 35 N C 1.468 177.054 175.510 0.126 0.000 1.021 35 N CA 1.071 54.174 53.050 0.088 0.000 0.854 35 N CB -0.367 38.160 38.487 0.066 0.000 0.994 35 N HN 0.403 nan 8.380 nan 0.000 0.426 36 W N 2.021 123.299 121.300 -0.037 0.000 2.335 36 W HA -0.096 4.564 4.660 -0.000 0.000 0.311 36 W C 1.886 178.423 176.519 0.030 0.000 1.213 36 W CA 1.220 58.584 57.345 0.032 0.000 1.274 36 W CB -0.360 29.059 29.460 -0.068 0.000 1.148 36 W HN -0.018 nan 8.180 nan 0.000 0.498 37 L N 0.333 121.734 121.223 0.296 0.000 2.017 37 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 37 L C 2.764 179.622 176.870 -0.020 0.000 1.073 37 L CA 1.486 56.370 54.840 0.074 0.000 0.745 37 L CB -1.539 40.520 42.059 0.001 0.000 0.894 37 L HN 0.108 nan 8.230 nan 0.000 0.432 38 A N -0.765 122.049 122.820 -0.011 0.000 1.883 38 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 38 A C 2.554 180.072 177.584 -0.110 0.000 1.186 38 A CA 2.251 54.292 52.037 0.006 0.000 0.624 38 A CB -0.853 18.204 19.000 0.095 0.000 0.822 38 A HN 0.376 nan 8.150 nan 0.000 0.444 39 S N -1.269 114.332 115.700 -0.164 0.000 2.399 39 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 39 S C 1.451 175.719 174.600 -0.553 0.000 1.022 39 S CA 1.677 59.674 58.200 -0.339 0.000 0.983 39 S CB -0.388 62.653 63.200 -0.264 0.000 0.803 39 S HN 0.753 nan 8.310 nan 0.000 0.480 40 H N -0.293 118.524 119.070 -0.422 0.000 2.542 40 H HA 0.487 5.043 4.556 -0.000 0.000 0.283 40 H C 0.652 175.960 175.328 -0.034 0.000 1.059 40 H CA 0.280 56.110 56.048 -0.364 0.000 1.162 40 H CB 0.593 29.849 29.762 -0.843 0.000 1.539 40 H HN 0.372 nan 8.280 nan 0.000 0.543 41 G N 0.114 108.946 108.800 0.053 0.000 3.042 41 G HA2 0.527 4.486 3.960 -0.000 0.000 0.278 41 G HA3 0.527 4.486 3.960 -0.000 0.000 0.278 41 G C -0.690 174.264 174.900 0.088 0.000 1.371 41 G CA -1.005 44.190 45.100 0.158 0.000 1.009 41 G HN 0.232 nan 8.290 nan 0.000 0.523 42 I N -1.274 119.388 120.570 0.154 0.000 2.428 42 I HA 0.566 4.736 4.170 -0.000 0.000 0.296 42 I C -0.783 175.459 176.117 0.209 0.000 0.985 42 I CA -0.971 60.415 61.300 0.143 0.000 1.260 42 I CB 1.742 39.813 38.000 0.118 0.000 1.389 42 I HN 0.212 nan 8.210 nan 0.000 0.484 43 N N 3.142 121.927 118.700 0.142 0.000 2.284 43 N HA 0.790 5.529 4.740 -0.000 0.000 0.289 43 N C -0.396 175.182 175.510 0.113 0.000 1.179 43 N CA -0.471 52.658 53.050 0.130 0.000 0.774 43 N CB 2.599 41.128 38.487 0.071 0.000 1.548 43 N HN 1.037 nan 8.380 nan 0.000 0.473 44 G N 0.176 109.035 108.800 0.098 0.000 2.393 44 G HA2 0.357 4.316 3.960 -0.000 0.000 0.264 44 G HA3 0.357 4.316 3.960 -0.000 0.000 0.264 44 G C -1.691 173.226 174.900 0.028 0.000 1.221 44 G CA -0.342 44.799 45.100 0.069 0.000 0.912 44 G HN 0.342 nan 8.290 nan 0.000 0.483 48 P HA 0.333 nan 4.420 nan 0.000 0.271 48 P C 0.013 177.370 177.300 0.094 0.000 1.216 48 P CA 0.061 63.216 63.100 0.092 0.000 0.776 48 P CB 0.761 32.493 31.700 0.054 0.000 0.881 59 T N -0.091 114.477 114.554 0.022 0.000 0.844 59 T HA -0.147 4.202 4.350 -0.000 0.000 0.740 59 T C 0.968 175.803 174.700 0.225 0.000 0.987 59 T CA 1.414 63.636 62.100 0.204 0.000 3.913 59 T CB -1.115 67.967 68.868 0.356 0.000 2.211 59 T HN 1.264 nan 8.240 nan 0.000 0.385 60 S N 3.655 119.449 115.700 0.156 0.000 2.607 60 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 60 S C 0.816 175.504 174.600 0.147 0.000 0.969 60 S CA 0.233 58.498 58.200 0.109 0.000 0.927 60 S CB -0.157 63.066 63.200 0.039 0.000 0.772 60 S HN 0.836 nan 8.310 nan 0.000 0.533 64 L N 1.818 123.181 121.223 0.233 0.000 2.109 64 L HA 0.244 4.584 4.340 -0.000 0.000 0.207 64 L C 1.827 178.847 176.870 0.249 0.000 1.086 64 L CA 1.208 56.175 54.840 0.213 0.000 0.760 64 L CB -0.289 41.875 42.059 0.174 0.000 0.910 64 L HN 0.354 nan 8.230 nan 0.000 0.437 65 L N -0.543 120.869 121.223 0.315 0.000 2.610 65 L HA 0.078 4.417 4.340 -0.000 0.000 0.232 65 L C 1.373 178.360 176.870 0.195 0.000 1.149 65 L CA 0.709 55.758 54.840 0.349 0.000 0.872 65 L CB -0.314 42.044 42.059 0.499 0.000 0.992 65 L HN 0.492 nan 8.230 nan 0.000 0.447 66 G N -1.586 107.282 108.800 0.113 0.000 2.184 66 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.206 66 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.206 66 G C -0.159 174.631 174.900 -0.183 0.000 0.995 66 G CA -0.686 44.335 45.100 -0.132 0.000 0.651 66 G HN 0.234 nan 8.290 nan 0.000 0.511 67 Y N 1.716 122.076 120.300 0.100 0.000 2.417 67 Y HA 0.471 5.021 4.550 -0.000 0.000 0.336 67 Y C 0.391 176.481 175.900 0.316 0.000 0.961 67 Y CA -1.185 56.994 58.100 0.132 0.000 1.215 67 Y CB 1.179 39.660 38.460 0.034 0.000 1.120 67 Y HN 0.089 nan 8.280 nan 0.000 0.499 68 D N 5.813 126.518 120.400 0.507 0.000 2.451 68 D HA -0.025 4.615 4.640 -0.000 0.000 0.254 68 D C -1.817 174.689 176.300 0.343 0.000 1.204 68 D CA -1.237 52.969 54.000 0.343 0.000 0.896 68 D CB 1.396 42.313 40.800 0.195 0.000 1.136 68 D HN 0.298 nan 8.370 nan 0.000 0.499 69 P HA -0.052 nan 4.420 nan 0.000 0.222 69 P C 1.254 178.643 177.300 0.148 0.000 1.153 69 P CA 0.618 63.852 63.100 0.223 0.000 0.798 69 P CB 0.243 32.019 31.700 0.126 0.000 0.796 70 K N -0.124 120.320 120.400 0.072 0.000 2.173 70 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 70 K C 1.448 178.043 176.600 -0.009 0.000 1.046 70 K CA 1.365 57.664 56.287 0.021 0.000 0.929 70 K CB -0.192 32.299 32.500 -0.015 0.000 0.720 70 K HN 0.013 nan 8.250 nan 0.000 0.453 71 V N -1.040 118.837 119.914 -0.062 0.000 2.908 71 V HA -0.058 4.062 4.120 -0.000 0.000 0.240 71 V C 0.834 176.754 176.094 -0.289 0.000 1.117 71 V CA 0.753 62.882 62.300 -0.284 0.000 1.133 71 V CB -0.071 31.387 31.823 -0.607 0.000 0.857 71 V HN 0.166 nan 8.190 nan 0.000 0.478 72 Y N -1.612 118.790 120.300 0.171 0.000 2.524 72 Y HA 0.344 4.894 4.550 -0.000 0.000 0.266 72 Y C 0.589 176.604 175.900 0.192 0.000 1.180 72 Y CA -1.376 56.830 58.100 0.177 0.000 1.244 72 Y CB -0.306 38.302 38.460 0.247 0.000 1.125 72 Y HN 0.195 nan 8.280 nan 0.000 0.524 73 Y N 3.579 123.972 120.300 0.155 0.000 2.632 73 Y HA 0.130 4.680 4.550 -0.000 0.000 0.329 73 Y C -1.554 174.401 175.900 0.090 0.000 1.174 73 Y CA -3.167 55.002 58.100 0.115 0.000 1.469 73 Y CB 0.896 39.397 38.460 0.067 0.000 1.242 73 Y HN 0.054 nan 8.280 nan 0.000 0.540 74 P HA 0.160 nan 4.420 nan 0.000 0.218 74 P C -0.319 176.672 177.300 -0.516 0.000 1.152 74 P CA 1.521 64.400 63.100 -0.367 0.000 0.826 74 P CB 0.191 31.760 31.700 -0.218 0.000 0.790 75 G N -1.490 106.686 108.800 -1.040 0.000 2.406 75 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.680 75 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.680 75 G C 0.246 174.975 174.900 -0.285 0.000 1.338 75 G CA -0.505 44.260 45.100 -0.558 0.000 0.941 75 G HN -0.013 nan 8.290 nan 0.000 0.633 76 R N 0.481 120.965 120.500 -0.026 0.000 2.097 76 R HA -0.030 4.310 4.340 -0.000 0.000 0.236 76 R C 3.030 179.380 176.300 0.083 0.000 1.135 76 R CA 2.495 58.653 56.100 0.097 0.000 0.934 76 R CB -0.767 29.589 30.300 0.093 0.000 0.846 76 R HN 1.068 nan 8.270 nan 0.000 0.431 77 G N 1.850 110.655 108.800 0.008 0.000 2.681 77 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 77 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 77 G C -0.884 174.017 174.900 0.001 0.000 1.210 77 G CA 1.236 46.328 45.100 -0.014 0.000 0.783 77 G HN 0.297 nan 8.290 nan 0.000 0.609 78 P HA -0.061 nan 4.420 nan 0.000 0.218 78 P C 1.586 178.911 177.300 0.041 0.000 1.149 78 P CA 0.701 63.787 63.100 -0.025 0.000 0.817 78 P CB -0.144 31.512 31.700 -0.073 0.000 0.785 79 F N 0.850 120.787 119.950 -0.022 0.000 2.186 79 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 79 F C 0.877 176.710 175.800 0.054 0.000 1.090 79 F CA 0.877 58.908 58.000 0.051 0.000 1.307 79 F CB -0.335 38.723 39.000 0.097 0.000 1.019 79 F HN -0.200 nan 8.300 nan 0.000 0.489 80 E N 0.764 121.039 120.200 0.126 0.000 2.376 80 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 80 E C 0.840 177.423 176.600 -0.028 0.000 1.009 80 E CA 0.797 57.212 56.400 0.025 0.000 0.902 80 E CB 0.875 30.627 29.700 0.086 0.000 0.972 80 E HN 0.466 nan 8.360 nan 0.000 0.439 81 A N 2.751 125.533 122.820 -0.064 0.000 1.708 81 A HA -0.247 4.073 4.320 -0.000 0.000 0.204 81 A C 1.417 178.950 177.584 -0.084 0.000 0.603 81 A CA 0.499 52.508 52.037 -0.047 0.000 1.269 81 A CB -1.695 17.292 19.000 -0.021 0.000 1.398 81 A HN 0.493 nan 8.150 nan 0.000 0.707 82 L N 0.327 121.469 121.223 -0.135 0.000 1.970 82 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 82 L C 2.878 179.644 176.870 -0.173 0.000 1.071 82 L CA 2.064 56.814 54.840 -0.150 0.000 0.751 82 L CB -0.881 41.079 42.059 -0.165 0.000 0.889 82 L HN 0.791 nan 8.230 nan 0.000 0.432 83 G N 0.059 108.649 108.800 -0.350 0.000 2.507 83 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.221 83 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.221 83 G C 1.197 176.053 174.900 -0.074 0.000 1.119 83 G CA 0.748 45.709 45.100 -0.231 0.000 0.751 83 G HN 0.222 nan 8.290 nan 0.000 0.574 84 L N 0.883 122.065 121.223 -0.069 0.000 2.685 84 L HA 0.433 4.773 4.340 -0.000 0.000 0.233 84 L C 1.471 178.328 176.870 -0.022 0.000 1.173 84 L CA 0.440 55.264 54.840 -0.026 0.000 0.961 84 L CB -0.314 41.739 42.059 -0.010 0.000 1.217 84 L HN 0.427 nan 8.230 nan 0.000 0.478 88 I N -1.744 118.805 120.570 -0.035 0.000 2.769 88 I HA 0.741 4.911 4.170 -0.000 0.000 0.298 88 I C -0.869 175.228 176.117 -0.032 0.000 1.128 88 I CA -0.830 60.450 61.300 -0.034 0.000 1.031 88 I CB 2.485 40.464 38.000 -0.036 0.000 1.235 88 I HN 0.017 nan 8.210 nan 0.000 0.423 89 R N 2.481 122.962 120.500 -0.032 0.000 2.888 89 R HA 0.643 4.983 4.340 -0.000 0.000 0.266 89 R C -2.922 173.364 176.300 -0.023 0.000 1.020 89 R CA -2.133 53.952 56.100 -0.025 0.000 0.963 89 R CB 1.020 31.306 30.300 -0.024 0.000 1.197 89 R HN 0.352 nan 8.270 nan 0.000 0.481 90 P HA 0.078 nan 4.420 nan 0.000 0.269 90 P C 0.655 177.946 177.300 -0.015 0.000 1.209 90 P CA 0.918 64.014 63.100 -0.007 0.000 0.776 90 P CB 0.472 32.180 31.700 0.014 0.000 0.876 91 G N 0.990 109.779 108.800 -0.019 0.000 2.225 91 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 91 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 91 G C 0.101 174.980 174.900 -0.034 0.000 0.988 91 G CA -0.082 45.004 45.100 -0.022 0.000 0.625 91 G HN 0.504 nan 8.290 nan 0.000 0.527 92 D N -0.261 120.112 120.400 -0.044 0.000 2.360 92 D HA 0.577 5.216 4.640 -0.000 0.000 0.242 92 D C 0.221 176.477 176.300 -0.074 0.000 1.184 92 D CA -0.004 53.962 54.000 -0.057 0.000 0.930 92 D CB 1.382 42.148 40.800 -0.056 0.000 1.161 92 D HN 0.344 nan 8.370 nan 0.000 0.447 93 L N 0.661 121.833 121.223 -0.085 0.000 2.356 93 L HA 0.678 5.018 4.340 -0.000 0.000 0.277 93 L C -1.334 175.455 176.870 -0.135 0.000 0.996 93 L CA -0.503 54.254 54.840 -0.139 0.000 0.822 93 L CB 1.382 43.371 42.059 -0.117 0.000 1.256 93 L HN 0.396 nan 8.230 nan 0.000 0.413 94 A N 4.409 127.089 122.820 -0.232 0.000 2.386 94 A HA 0.849 5.169 4.320 -0.000 0.000 0.311 94 A C -1.498 175.940 177.584 -0.243 0.000 1.068 94 A CA -0.361 51.604 52.037 -0.121 0.000 0.743 94 A CB 0.763 19.722 19.000 -0.069 0.000 1.258 94 A HN 0.569 nan 8.150 nan 0.000 0.429 95 F N 0.653 120.602 119.950 -0.003 0.000 2.561 95 F HA 0.559 5.086 4.527 -0.000 0.000 0.321 95 F C 0.877 176.684 175.800 0.012 0.000 1.065 95 F CA -0.602 57.403 58.000 0.008 0.000 0.934 95 F CB 1.899 40.906 39.000 0.011 0.000 1.215 95 F HN 0.511 nan 8.300 nan 0.000 0.471 96 R N 1.347 121.979 120.500 0.219 0.000 2.441 96 R HA 0.744 5.084 4.340 -0.000 0.000 0.284 96 R C -0.832 175.542 176.300 0.123 0.000 1.070 96 R CA -0.472 55.716 56.100 0.146 0.000 1.047 96 R CB 1.163 31.539 30.300 0.128 0.000 1.016 96 R HN 0.730 nan 8.270 nan 0.000 0.477 97 A N 2.881 125.731 122.820 0.051 0.000 2.475 97 A HA 0.487 4.807 4.320 -0.000 0.000 0.301 97 A C -1.233 176.324 177.584 -0.045 0.000 1.059 97 A CA -0.927 51.089 52.037 -0.036 0.000 0.710 97 A CB 1.645 20.574 19.000 -0.119 0.000 1.288 97 A HN 0.641 nan 8.150 nan 0.000 0.408 98 N N 0.506 119.170 118.700 -0.060 0.000 2.407 98 N HA 0.584 5.324 4.740 -0.000 0.000 0.277 98 N C -1.271 174.198 175.510 -0.070 0.000 0.995 98 N CA -0.210 52.858 53.050 0.030 0.000 0.903 98 N CB 0.723 39.250 38.487 0.067 0.000 1.218 98 N HN 0.473 nan 8.380 nan 0.000 0.487 99 F N 1.587 121.581 119.950 0.074 0.000 2.529 99 F HA 0.419 4.946 4.527 -0.000 0.000 0.365 99 F C 1.122 176.937 175.800 0.024 0.000 1.102 99 F CA 0.120 58.139 58.000 0.032 0.000 1.271 99 F CB 0.368 39.385 39.000 0.028 0.000 1.120 99 F HN 0.404 nan 8.300 nan 0.000 0.579 100 A N 1.721 124.642 122.820 0.167 0.000 2.594 100 A HA 0.761 5.081 4.320 -0.000 0.000 0.291 100 A C -0.934 176.680 177.584 0.051 0.000 1.105 100 A CA -0.796 51.285 52.037 0.073 0.000 0.694 100 A CB 1.109 20.116 19.000 0.012 0.000 1.291 100 A HN 0.507 nan 8.150 nan 0.000 0.410 101 T N 2.239 116.806 114.554 0.021 0.000 2.749 101 T HA 0.381 4.730 4.350 -0.000 0.000 0.287 101 T C -0.306 174.392 174.700 -0.003 0.000 0.970 101 T CA -0.330 61.776 62.100 0.010 0.000 0.980 101 T CB 0.309 69.180 68.868 0.005 0.000 0.924 101 T HN 0.525 nan 8.240 nan 0.000 0.456 102 N N 2.754 121.451 118.700 -0.005 0.000 2.546 102 N HA 0.260 5.000 4.740 -0.000 0.000 0.238 102 N C 0.639 176.142 175.510 -0.011 0.000 0.984 102 N CA -0.507 52.535 53.050 -0.013 0.000 0.935 102 N CB 1.008 39.483 38.487 -0.020 0.000 1.122 102 N HN 0.508 nan 8.380 nan 0.000 0.510 103 R N 1.943 122.436 120.500 -0.011 0.000 2.040 103 R HA 0.163 4.503 4.340 -0.000 0.000 0.219 103 R C -0.493 175.801 176.300 -0.010 0.000 1.216 103 R CA 0.946 57.041 56.100 -0.009 0.000 0.952 103 R CB 0.270 30.566 30.300 -0.007 0.000 0.833 103 R HN 0.440 nan 8.270 nan 0.000 0.456 104 D N -0.104 120.290 120.400 -0.011 0.000 2.551 104 D HA 0.200 4.839 4.640 -0.000 0.000 0.294 104 D C -0.317 175.975 176.300 -0.013 0.000 1.201 104 D CA 0.203 54.196 54.000 -0.011 0.000 0.941 104 D CB 0.939 41.734 40.800 -0.009 0.000 0.995 104 D HN 0.650 nan 8.370 nan 0.000 0.502 105 G N 0.719 109.509 108.800 -0.016 0.000 2.337 105 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.290 105 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.290 105 G C 0.229 175.118 174.900 -0.018 0.000 1.003 105 G CA 0.310 45.399 45.100 -0.019 0.000 0.825 105 G HN 0.410 nan 8.290 nan 0.000 0.509 106 V N 1.625 121.529 119.914 -0.016 0.000 2.525 106 V HA 0.351 4.471 4.120 -0.000 0.000 0.299 106 V C 0.364 176.449 176.094 -0.016 0.000 1.034 106 V CA -1.332 60.959 62.300 -0.015 0.000 0.863 106 V CB 1.792 33.609 31.823 -0.011 0.000 0.999 106 V HN 0.209 nan 8.190 nan 0.000 0.423 107 I N 6.135 126.693 120.570 -0.020 0.000 2.691 107 I HA -0.008 4.162 4.170 -0.000 0.000 0.288 107 I C 1.420 177.528 176.117 -0.016 0.000 1.143 107 I CA 0.755 62.043 61.300 -0.021 0.000 1.364 107 I CB 0.609 38.591 38.000 -0.030 0.000 1.435 107 I HN 0.628 nan 8.210 nan 0.000 0.551 108 V N 1.568 121.474 119.914 -0.014 0.000 3.506 108 V HA 0.279 4.399 4.120 -0.000 0.000 0.263 108 V C 0.506 176.592 176.094 -0.014 0.000 1.203 108 V CA 0.652 62.945 62.300 -0.011 0.000 1.133 108 V CB 0.178 31.996 31.823 -0.009 0.000 0.802 108 V HN 0.710 nan 8.190 nan 0.000 0.459 109 D N 0.066 120.456 120.400 -0.018 0.000 2.470 109 D HA 0.316 4.956 4.640 -0.000 0.000 0.233 109 D C 0.593 176.870 176.300 -0.038 0.000 1.372 109 D CA -0.377 53.607 54.000 -0.026 0.000 0.994 109 D CB 1.808 42.597 40.800 -0.019 0.000 1.377 109 D HN 0.089 nan 8.370 nan 0.000 0.586 110 R N 1.345 121.810 120.500 -0.058 0.000 2.328 110 R HA 0.064 4.404 4.340 -0.000 0.000 0.207 110 R C 1.105 177.337 176.300 -0.114 0.000 1.056 110 R CA 0.823 56.879 56.100 -0.074 0.000 1.016 110 R CB 0.436 30.689 30.300 -0.079 0.000 0.872 110 R HN 0.138 nan 8.270 nan 0.000 0.471 111 R N -0.407 120.009 120.500 -0.140 0.000 2.596 111 R HA 0.247 4.587 4.340 -0.000 0.000 0.369 111 R C -0.017 176.279 176.300 -0.007 0.000 1.042 111 R CA 0.187 56.160 56.100 -0.212 0.000 1.120 111 R CB 1.211 31.183 30.300 -0.546 0.000 1.353 111 R HN 0.053 nan 8.270 nan 0.000 0.564 112 A N 1.379 124.209 122.820 0.017 0.000 2.352 112 A HA -0.225 4.094 4.320 -0.000 0.000 0.286 112 A C 1.368 178.969 177.584 0.028 0.000 1.415 112 A CA 1.130 53.187 52.037 0.032 0.000 0.784 112 A CB -1.971 17.067 19.000 0.064 0.000 1.065 112 A HN 0.768 nan 8.150 nan 0.000 0.378 113 G N -0.913 107.891 108.800 0.007 0.000 2.166 113 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 113 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 113 G C 0.626 175.549 174.900 0.039 0.000 0.986 113 G CA 0.763 45.870 45.100 0.012 0.000 0.683 113 G HN 2.032 nan 8.290 nan 0.000 0.527 114 R N -1.378 119.169 120.500 0.079 0.000 3.875 114 R HA -0.148 4.192 4.340 -0.000 0.000 0.321 114 R C 0.131 176.488 176.300 0.095 0.000 1.196 114 R CA 1.282 57.475 56.100 0.154 0.000 0.868 114 R CB -1.519 28.871 30.300 0.149 0.000 1.333 114 R HN 0.629 nan 8.270 nan 0.000 0.522 115 E N 0.780 121.015 120.200 0.058 0.000 2.452 115 E HA -0.050 4.300 4.350 -0.000 0.000 0.261 115 E C 0.780 177.386 176.600 0.009 0.000 0.987 115 E CA 0.284 56.697 56.400 0.020 0.000 0.926 115 E CB 0.436 30.134 29.700 -0.004 0.000 0.934 115 E HN 0.292 nan 8.360 nan 0.000 0.452 116 N N 2.194 120.887 118.700 -0.012 0.000 2.257 116 N HA -0.055 4.685 4.740 -0.000 0.000 0.200 116 N C 0.053 175.523 175.510 -0.067 0.000 1.163 116 N CA -0.121 52.907 53.050 -0.035 0.000 0.891 116 N CB 0.570 39.049 38.487 -0.013 0.000 1.067 116 N HN 0.242 nan 8.380 nan 0.000 0.497 117 K N 0.875 121.242 120.400 -0.054 0.000 2.447 117 K HA 0.024 4.343 4.320 -0.000 0.000 0.281 117 K C 0.512 177.061 176.600 -0.085 0.000 1.031 117 K CA 1.165 57.421 56.287 -0.053 0.000 1.019 117 K CB 0.103 32.583 32.500 -0.033 0.000 0.918 117 K HN 0.333 nan 8.250 nan 0.000 0.476 118 G N 3.710 112.462 108.800 -0.080 0.000 2.168 118 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.263 118 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.263 118 G C 0.625 175.402 174.900 -0.204 0.000 0.977 118 G CA 0.584 45.622 45.100 -0.103 0.000 0.659 118 G HN 0.748 nan 8.290 nan 0.000 0.533 119 N N 1.159 119.714 118.700 -0.242 0.000 2.080 119 N HA 0.019 4.759 4.740 -0.000 0.000 0.189 119 N C 1.175 176.529 175.510 -0.260 0.000 1.036 119 N CA 1.484 54.282 53.050 -0.420 0.000 0.846 119 N CB -0.254 38.010 38.487 -0.372 0.000 1.015 119 N HN 0.899 nan 8.380 nan 0.000 0.423 120 E N 1.221 121.363 120.200 -0.097 0.000 2.406 120 E HA 0.101 4.451 4.350 -0.000 0.000 0.258 120 E C 0.190 176.759 176.600 -0.052 0.000 1.043 120 E CA 0.268 56.652 56.400 -0.027 0.000 0.929 120 E CB 0.881 30.582 29.700 0.002 0.000 0.969 120 E HN 0.261 nan 8.360 nan 0.000 0.462 121 E N 1.435 121.611 120.200 -0.040 0.000 3.408 121 E HA -0.202 4.148 4.350 -0.000 0.000 0.128 121 E C 1.209 177.714 176.600 -0.158 0.000 0.681 121 E CA 0.583 56.956 56.400 -0.046 0.000 3.040 121 E CB -1.178 28.499 29.700 -0.038 0.000 1.212 121 E HN 0.537 nan 8.360 nan 0.000 0.760 122 L N 1.560 122.590 121.223 -0.321 0.000 2.017 122 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 122 L C 2.705 179.600 176.870 0.041 0.000 1.073 122 L CA 1.803 56.440 54.840 -0.338 0.000 0.745 122 L CB -0.511 41.179 42.059 -0.614 0.000 0.894 122 L HN 0.351 nan 8.230 nan 0.000 0.432 123 A N 0.039 122.956 122.820 0.162 0.000 1.883 123 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 123 A C 1.962 179.636 177.584 0.149 0.000 1.186 123 A CA 2.363 54.563 52.037 0.272 0.000 0.624 123 A CB -0.751 18.395 19.000 0.244 0.000 0.822 123 A HN 0.469 nan 8.150 nan 0.000 0.444 124 D N -0.687 119.768 120.400 0.091 0.000 2.178 124 D HA 0.055 4.695 4.640 -0.000 0.000 0.202 124 D C 1.850 178.209 176.300 0.099 0.000 0.974 124 D CA 1.240 55.292 54.000 0.087 0.000 0.841 124 D CB -0.133 40.709 40.800 0.070 0.000 0.953 124 D HN 0.358 nan 8.370 nan 0.000 0.478 125 A N 0.161 123.037 122.820 0.094 0.000 2.119 125 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 125 A C 1.952 179.599 177.584 0.106 0.000 1.152 125 A CA 0.687 52.792 52.037 0.115 0.000 0.708 125 A CB -0.647 18.451 19.000 0.164 0.000 0.805 125 A HN 0.541 nan 8.150 nan 0.000 0.460 126 I N -4.332 116.310 120.570 0.120 0.000 3.974 126 I HA 0.313 4.483 4.170 -0.000 0.000 0.334 126 I C -0.269 175.982 176.117 0.223 0.000 1.437 126 I CA -0.209 61.173 61.300 0.137 0.000 1.113 126 I CB 0.572 38.629 38.000 0.095 0.000 1.063 126 I HN -0.072 nan 8.210 nan 0.000 0.400 127 S N 3.788 119.595 115.700 0.178 0.000 2.422 127 S HA 0.759 5.229 4.470 -0.000 0.000 0.298 127 S C -0.392 174.309 174.600 0.168 0.000 1.118 127 S CA -0.468 57.839 58.200 0.179 0.000 1.083 127 S CB 1.086 64.366 63.200 0.132 0.000 0.971 127 S HN 0.459 nan 8.310 nan 0.000 0.478 128 L N 1.080 122.430 121.223 0.212 0.000 3.079 128 L HA 0.739 5.078 4.340 -0.000 0.000 0.278 128 L C -1.616 175.417 176.870 0.271 0.000 1.026 128 L CA -0.859 54.101 54.840 0.200 0.000 0.963 128 L CB 0.732 42.895 42.059 0.174 0.000 1.526 128 L HN 0.245 nan 8.230 nan 0.000 0.397 132 E N -0.181 119.954 120.200 -0.108 0.000 2.516 132 E HA 0.090 4.440 4.350 -0.000 0.000 0.199 132 E C -0.519 175.804 176.600 -0.461 0.000 1.069 132 E CA 0.557 56.759 56.400 -0.329 0.000 0.876 132 E CB 0.013 29.423 29.700 -0.483 0.000 0.843 132 E HN 0.378 nan 8.360 nan 0.000 0.530 133 Y N 1.151 121.443 120.300 -0.012 0.000 2.331 133 Y HA 0.207 4.757 4.550 -0.000 0.000 0.338 133 Y C 0.437 176.252 175.900 -0.141 0.000 0.992 133 Y CA -1.100 56.920 58.100 -0.132 0.000 1.121 133 Y CB 1.516 39.894 38.460 -0.136 0.000 1.184 133 Y HN -0.158 nan 8.280 nan 0.000 0.469 134 S N 2.588 118.202 115.700 -0.143 0.000 2.549 134 S HA 0.820 5.290 4.470 -0.000 0.000 0.297 134 S C -1.200 173.185 174.600 -0.358 0.000 1.115 134 S CA -0.721 57.425 58.200 -0.090 0.000 1.059 134 S CB 0.955 64.127 63.200 -0.047 0.000 1.046 134 S HN 0.404 nan 8.310 nan 0.000 0.506 135 F N 0.707 120.625 119.950 -0.053 0.000 2.539 135 F HA 0.622 5.149 4.527 -0.000 0.000 0.318 135 F C 0.124 175.884 175.800 -0.066 0.000 1.135 135 F CA -0.796 57.103 58.000 -0.169 0.000 0.915 135 F CB 2.160 40.883 39.000 -0.462 0.000 1.176 135 F HN 0.381 nan 8.300 nan 0.000 0.440 136 R N 2.190 122.750 120.500 0.101 0.000 2.451 136 R HA 0.712 5.052 4.340 -0.000 0.000 0.307 136 R C -1.535 174.821 176.300 0.093 0.000 0.965 136 R CA -0.852 55.301 56.100 0.089 0.000 0.865 136 R CB 1.867 32.193 30.300 0.043 0.000 1.174 136 R HN 0.432 nan 8.270 nan 0.000 0.455 137 V N 3.435 123.416 119.914 0.112 0.000 2.459 137 V HA 0.557 4.676 4.120 -0.000 0.000 0.295 137 V C -0.268 175.887 176.094 0.101 0.000 1.029 137 V CA -0.829 61.531 62.300 0.099 0.000 0.874 137 V CB 1.922 33.809 31.823 0.108 0.000 0.985 137 V HN 0.480 nan 8.190 nan 0.000 0.438 138 K N 2.355 122.805 120.400 0.083 0.000 2.318 138 K HA 0.654 4.974 4.320 -0.000 0.000 0.249 138 K C -0.595 176.072 176.600 0.112 0.000 0.942 138 K CA -0.267 56.071 56.287 0.086 0.000 0.808 138 K CB 2.082 34.611 32.500 0.049 0.000 1.189 138 K HN 0.668 nan 8.250 nan 0.000 0.428 139 S N 2.309 118.088 115.700 0.132 0.000 2.498 139 S HA 0.601 5.070 4.470 -0.000 0.000 0.324 139 S C 0.223 174.874 174.600 0.084 0.000 1.071 139 S CA -0.326 57.977 58.200 0.172 0.000 1.113 139 S CB 0.349 63.660 63.200 0.186 0.000 0.976 139 S HN 0.751 nan 8.310 nan 0.000 0.462 140 G N 2.431 111.268 108.800 0.061 0.000 2.735 140 G HA2 0.377 4.336 3.960 -0.000 0.000 0.192 140 G HA3 0.377 4.336 3.960 -0.000 0.000 0.192 140 G C 0.209 175.109 174.900 0.000 0.000 1.547 140 G CA 0.074 45.185 45.100 0.019 0.000 1.080 140 G HN 1.222 nan 8.290 nan 0.000 0.569 141 V N -0.407 119.488 119.914 -0.031 0.000 2.546 141 V HA 0.507 4.627 4.120 -0.000 0.000 0.284 141 V C 0.528 176.562 176.094 -0.099 0.000 1.050 141 V CA 0.645 62.921 62.300 -0.040 0.000 0.981 141 V CB 0.260 32.071 31.823 -0.021 0.000 0.990 141 V HN 1.034 nan 8.190 nan 0.000 0.474 142 E N 3.024 123.197 120.200 -0.044 0.000 3.132 142 E HA -0.328 4.021 4.350 -0.000 0.000 0.362 142 E C 1.011 177.615 176.600 0.007 0.000 1.473 142 E CA 1.875 58.270 56.400 -0.009 0.000 1.471 142 E CB -1.088 28.636 29.700 0.041 0.000 1.727 142 E HN 1.120 nan 8.360 nan 0.000 0.509 143 H N 1.697 120.828 119.070 0.101 0.000 2.548 143 H HA 0.236 4.791 4.556 -0.000 0.000 0.268 143 H C 0.622 176.071 175.328 0.203 0.000 0.975 143 H CA 0.481 56.630 56.048 0.168 0.000 1.195 143 H CB -0.103 29.731 29.762 0.120 0.000 1.397 143 H HN 0.083 nan 8.280 nan 0.000 0.572 144 R N 1.161 121.450 120.500 -0.352 0.000 2.623 144 R HA 0.412 4.752 4.340 -0.000 0.000 0.271 144 R C -0.366 175.944 176.300 0.017 0.000 1.043 144 R CA 0.700 56.690 56.100 -0.183 0.000 1.083 144 R CB 0.572 30.740 30.300 -0.220 0.000 0.974 144 R HN 0.467 nan 8.270 nan 0.000 0.436 145 A N 1.136 123.958 122.820 0.003 0.000 2.601 145 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 145 A C -1.814 175.763 177.584 -0.011 0.000 1.075 145 A CA -0.375 51.656 52.037 -0.009 0.000 0.671 145 A CB 1.720 20.630 19.000 -0.150 0.000 1.277 145 A HN 0.722 nan 8.150 nan 0.000 0.417 146 A N -0.362 122.460 122.820 0.004 0.000 2.539 146 A HA 0.813 5.132 4.320 -0.000 0.000 0.296 146 A C -1.784 175.831 177.584 0.052 0.000 1.073 146 A CA -0.432 51.629 52.037 0.041 0.000 0.700 146 A CB 1.559 20.587 19.000 0.047 0.000 1.296 146 A HN 2.103 nan 8.150 nan 0.000 0.405 147 L N 1.800 123.092 121.223 0.115 0.000 2.376 147 L HA 0.709 5.049 4.340 -0.000 0.000 0.275 147 L C -1.355 175.620 176.870 0.175 0.000 0.987 147 L CA -0.326 54.597 54.840 0.138 0.000 0.828 147 L CB 1.843 43.979 42.059 0.127 0.000 1.249 147 L HN 0.438 nan 8.230 nan 0.000 0.409 148 V N 5.866 125.832 119.914 0.087 0.000 2.347 148 V HA 0.531 4.651 4.120 -0.000 0.000 0.280 148 V C -0.105 175.965 176.094 -0.041 0.000 1.021 148 V CA -0.692 61.627 62.300 0.032 0.000 0.847 148 V CB 1.479 33.299 31.823 -0.005 0.000 0.990 148 V HN 0.532 nan 8.190 nan 0.000 0.444 149 V N 3.546 123.411 119.914 -0.082 0.000 2.532 149 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 149 V C 0.285 176.253 176.094 -0.209 0.000 1.041 149 V CA -0.162 61.950 62.300 -0.312 0.000 0.926 149 V CB 1.841 33.471 31.823 -0.321 0.000 0.992 149 V HN 0.861 nan 8.190 nan 0.000 0.457 150 S N 1.413 116.965 115.700 -0.248 0.000 2.526 150 S HA 0.951 5.420 4.470 -0.000 0.000 0.293 150 S C 0.073 174.614 174.600 -0.098 0.000 1.092 150 S CA 0.155 58.275 58.200 -0.133 0.000 0.980 150 S CB 1.760 64.891 63.200 -0.116 0.000 1.048 150 S HN 1.501 nan 8.310 nan 0.000 0.483 151 G N 2.903 111.659 108.800 -0.073 0.000 2.368 151 G HA2 0.214 4.174 3.960 -0.000 0.000 0.302 151 G HA3 0.214 4.174 3.960 -0.000 0.000 0.302 151 G C -3.519 171.342 174.900 -0.066 0.000 1.329 151 G CA -0.926 44.092 45.100 -0.136 0.000 0.935 151 G HN 0.486 nan 8.290 nan 0.000 0.590 152 P HA 0.280 nan 4.420 nan 0.000 0.271 152 P C -0.560 176.768 177.300 0.046 0.000 1.220 152 P CA 0.627 63.694 63.100 -0.055 0.000 0.768 152 P CB 0.527 32.162 31.700 -0.108 0.000 0.848 153 D N 0.539 120.959 120.400 0.034 0.000 2.723 153 D HA -0.161 4.478 4.640 -0.000 0.000 0.236 153 D C 0.159 176.500 176.300 0.069 0.000 1.138 153 D CA 0.777 54.805 54.000 0.047 0.000 0.676 153 D CB -1.369 39.459 40.800 0.046 0.000 1.069 153 D HN 0.421 nan 8.370 nan 0.000 0.430 154 L N -0.032 121.230 121.223 0.064 0.000 2.452 154 L HA 0.233 4.573 4.340 -0.000 0.000 0.267 154 L C 1.092 177.972 176.870 0.016 0.000 1.188 154 L CA 0.405 55.276 54.840 0.051 0.000 0.821 154 L CB 1.122 43.201 42.059 0.033 0.000 1.102 154 L HN 0.011 nan 8.230 nan 0.000 0.470 155 S N 0.322 116.028 115.700 0.010 0.000 2.521 155 S HA 0.437 4.907 4.470 -0.000 0.000 0.295 155 S C -0.968 173.616 174.600 -0.027 0.000 1.098 155 S CA -0.984 57.213 58.200 -0.004 0.000 0.999 155 S CB 1.326 64.533 63.200 0.011 0.000 1.034 155 S HN 0.675 nan 8.310 nan 0.000 0.483 159 G N 1.180 110.041 108.800 0.102 0.000 2.510 159 G HA2 0.508 4.468 3.960 -0.000 0.000 0.280 159 G HA3 0.508 4.468 3.960 -0.000 0.000 0.280 159 G C -0.938 174.054 174.900 0.153 0.000 1.386 159 G CA -0.345 44.821 45.100 0.110 0.000 1.047 159 G HN 0.748 nan 8.290 nan 0.000 0.527 160 D N -1.218 119.265 120.400 0.138 0.000 2.332 160 D HA 0.324 4.963 4.640 -0.000 0.000 0.252 160 D C 1.422 177.744 176.300 0.036 0.000 1.050 160 D CA -0.021 54.051 54.000 0.121 0.000 0.970 160 D CB 1.855 42.735 40.800 0.133 0.000 1.141 160 D HN 0.321 nan 8.370 nan 0.000 0.485 161 S N -0.409 115.273 115.700 -0.029 0.000 2.439 161 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 161 S C 0.647 175.190 174.600 -0.096 0.000 1.029 161 S CA 0.045 58.205 58.200 -0.067 0.000 0.946 161 S CB 0.073 63.208 63.200 -0.107 0.000 0.797 161 S HN 0.414 nan 8.310 nan 0.000 0.504 162 D N 4.203 124.512 120.400 -0.151 0.000 2.412 162 D HA 0.149 4.789 4.640 -0.000 0.000 0.257 162 D C -1.690 174.412 176.300 -0.329 0.000 1.217 162 D CA -1.737 52.108 54.000 -0.259 0.000 0.897 162 D CB 1.481 42.067 40.800 -0.357 0.000 1.132 162 D HN 0.169 nan 8.370 nan 0.000 0.493 163 P HA -0.003 nan 4.420 nan 0.000 0.245 163 P C -0.229 177.093 177.300 0.037 0.000 1.212 163 P CA 0.375 63.449 63.100 -0.044 0.000 0.774 163 P CB 0.117 31.805 31.700 -0.019 0.000 0.999 164 H N -1.612 117.461 119.070 0.006 0.000 3.906 164 H HA -0.207 4.348 4.556 -0.000 0.000 0.179 164 H C 0.513 175.841 175.328 0.001 0.000 0.941 164 H CA 1.800 57.852 56.048 0.007 0.000 1.232 164 H CB -1.513 28.256 29.762 0.013 0.000 1.037 164 H HN 0.432 nan 8.280 nan 0.000 0.362 165 R N -0.157 120.387 120.500 0.074 0.000 2.739 165 R HA 0.607 4.947 4.340 -0.000 0.000 0.271 165 R C -1.058 175.248 176.300 0.011 0.000 1.010 165 R CA -1.170 54.954 56.100 0.039 0.000 0.897 165 R CB 1.696 32.022 30.300 0.044 0.000 1.236 165 R HN -0.082 nan 8.270 nan 0.000 0.466 166 E N 0.152 120.353 120.200 0.002 0.000 2.408 166 E HA 0.342 4.691 4.350 -0.000 0.000 0.259 166 E C 0.804 177.403 176.600 -0.002 0.000 1.110 166 E CA 1.310 57.706 56.400 -0.006 0.000 0.929 166 E CB 0.584 30.278 29.700 -0.010 0.000 0.971 166 E HN 0.878 nan 8.360 nan 0.000 0.438 167 G N 0.726 109.523 108.800 -0.005 0.000 2.136 167 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 167 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 167 G C -0.296 174.603 174.900 -0.002 0.000 0.989 167 G CA -0.089 45.010 45.100 -0.003 0.000 0.682 167 G HN 0.266 nan 8.290 nan 0.000 0.522 168 L N 1.009 122.230 121.223 -0.003 0.000 2.381 168 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 168 L C -1.885 174.978 176.870 -0.011 0.000 0.997 168 L CA -2.537 52.301 54.840 -0.003 0.000 0.818 168 L CB 2.554 44.616 42.059 0.005 0.000 1.310 168 L HN -0.122 nan 8.230 nan 0.000 0.416 169 P HA 0.083 nan 4.420 nan 0.000 0.270 169 P C -2.682 174.602 177.300 -0.026 0.000 1.227 169 P CA -1.076 62.013 63.100 -0.019 0.000 0.788 169 P CB -0.579 31.111 31.700 -0.016 0.000 0.926 170 P HA 0.117 nan 4.420 nan 0.000 0.276 170 P C -0.132 177.145 177.300 -0.038 0.000 1.235 170 P CA 0.133 63.204 63.100 -0.048 0.000 0.772 170 P CB 0.601 32.264 31.700 -0.061 0.000 0.871 171 E N 2.358 122.538 120.200 -0.033 0.000 2.344 171 E HA 0.017 4.366 4.350 -0.000 0.000 0.270 171 E C 0.431 177.018 176.600 -0.021 0.000 1.021 171 E CA -0.172 56.219 56.400 -0.015 0.000 0.887 171 E CB 0.827 30.528 29.700 0.002 0.000 0.997 171 E HN 0.399 nan 8.360 nan 0.000 0.429 172 K N 3.525 123.916 120.400 -0.015 0.000 2.484 172 K HA -0.004 4.316 4.320 -0.000 0.000 0.280 172 K C 0.069 176.670 176.600 0.001 0.000 1.013 172 K CA -0.459 55.819 56.287 -0.013 0.000 1.029 172 K CB 0.382 32.876 32.500 -0.009 0.000 0.902 172 K HN 0.322 nan 8.250 nan 0.000 0.481 173 I N 5.633 126.205 120.570 0.003 0.000 2.668 173 I HA -0.044 4.126 4.170 -0.000 0.000 0.285 173 I C 0.710 176.847 176.117 0.034 0.000 1.168 173 I CA 0.608 61.926 61.300 0.029 0.000 1.424 173 I CB -0.276 37.748 38.000 0.039 0.000 1.377 173 I HN 0.743 nan 8.210 nan 0.000 0.560 174 R N 8.056 128.582 120.500 0.043 0.000 2.711 174 R HA 0.736 5.076 4.340 -0.000 0.000 0.284 174 R C -2.933 173.393 176.300 0.044 0.000 0.968 174 R CA -1.815 54.307 56.100 0.037 0.000 0.924 174 R CB 1.714 32.032 30.300 0.030 0.000 1.162 174 R HN 0.256 nan 8.270 nan 0.000 0.465 175 P HA 0.105 nan 4.420 nan 0.000 0.292 175 P C 0.092 177.410 177.300 0.029 0.000 1.287 175 P CA -0.530 62.591 63.100 0.035 0.000 0.800 175 P CB 1.634 33.352 31.700 0.029 0.000 0.945 176 T N -0.732 113.839 114.554 0.028 0.000 3.317 176 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 176 T C 0.020 174.730 174.700 0.016 0.000 1.106 176 T CA -0.060 62.053 62.100 0.022 0.000 0.986 176 T CB -1.041 67.839 68.868 0.021 0.000 1.010 176 T HN 0.639 nan 8.240 nan 0.000 0.560 177 D N -1.872 118.538 120.400 0.017 0.000 3.088 177 D HA 0.118 4.758 4.640 -0.000 0.000 0.275 177 D C -3.047 173.262 176.300 0.015 0.000 1.045 177 D CA -1.059 52.949 54.000 0.014 0.000 0.729 177 D CB -0.024 40.782 40.800 0.011 0.000 1.808 177 D HN -0.185 nan 8.370 nan 0.000 0.467 178 P HA -0.034 nan 4.420 nan 0.000 0.231 178 P C 1.107 178.417 177.300 0.018 0.000 1.158 178 P CA 1.274 64.384 63.100 0.016 0.000 0.763 178 P CB 0.015 31.723 31.700 0.014 0.000 0.805 179 S N -1.352 114.357 115.700 0.016 0.000 2.423 179 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 179 S C 1.935 176.548 174.600 0.021 0.000 1.014 179 S CA 1.210 59.420 58.200 0.017 0.000 0.965 179 S CB -1.401 61.807 63.200 0.012 0.000 0.785 179 S HN 0.236 nan 8.310 nan 0.000 0.495 180 G N 0.211 109.024 108.800 0.022 0.000 3.337 180 G HA2 0.231 4.191 3.960 -0.000 0.000 0.246 180 G HA3 0.231 4.191 3.960 -0.000 0.000 0.246 180 G C 0.422 175.339 174.900 0.029 0.000 1.131 180 G CA -0.014 45.102 45.100 0.027 0.000 0.773 180 G HN 0.357 nan 8.290 nan 0.000 0.544 181 D N 1.114 121.529 120.400 0.026 0.000 2.087 181 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 181 D C 2.481 178.796 176.300 0.025 0.000 0.993 181 D CA 0.935 54.950 54.000 0.025 0.000 0.828 181 D CB 0.051 40.865 40.800 0.024 0.000 0.968 181 D HN 0.188 nan 8.370 nan 0.000 0.448 182 R N 0.294 120.812 120.500 0.030 0.000 2.091 182 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 182 R C 2.006 178.304 176.300 -0.003 0.000 1.136 182 R CA 1.872 57.990 56.100 0.030 0.000 0.959 182 R CB -0.979 29.358 30.300 0.062 0.000 0.856 182 R HN 0.129 nan 8.270 nan 0.000 0.437 183 T N 0.370 114.927 114.554 0.006 0.000 2.708 183 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 183 T C 1.807 176.515 174.700 0.013 0.000 1.037 183 T CA 1.601 63.696 62.100 -0.007 0.000 1.146 183 T CB -0.629 68.257 68.868 0.029 0.000 0.865 183 T HN 0.439 nan 8.240 nan 0.000 0.435 184 A N 1.471 124.311 122.820 0.033 0.000 1.892 184 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 184 A C 2.240 179.836 177.584 0.019 0.000 1.188 184 A CA 2.158 54.218 52.037 0.039 0.000 0.631 184 A CB -0.757 18.265 19.000 0.036 0.000 0.822 184 A HN 0.636 nan 8.150 nan 0.000 0.447 185 E N -0.099 120.105 120.200 0.007 0.000 2.058 185 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 185 E C 0.735 177.328 176.600 -0.010 0.000 0.997 185 E CA 0.938 57.339 56.400 0.001 0.000 0.801 185 E CB -0.250 29.454 29.700 0.007 0.000 0.746 185 E HN 0.360 nan 8.360 nan 0.000 0.450 189 A N 0.729 123.531 122.820 -0.030 0.000 1.897 189 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 189 A C 1.959 179.483 177.584 -0.101 0.000 1.181 189 A CA 1.462 53.471 52.037 -0.046 0.000 0.620 189 A CB -0.856 18.139 19.000 -0.009 0.000 0.821 189 A HN 0.376 nan 8.150 nan 0.000 0.443 190 Y N 0.745 120.897 120.300 -0.245 0.000 2.165 190 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 190 Y C 1.867 177.560 175.900 -0.345 0.000 1.155 190 Y CA 1.879 59.700 58.100 -0.466 0.000 1.164 190 Y CB -0.371 37.561 38.460 -0.879 0.000 0.978 190 Y HN 0.207 nan 8.280 nan 0.000 0.513 191 L N -0.079 120.900 121.223 -0.406 0.000 2.093 191 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 191 L C 2.503 179.160 176.870 -0.355 0.000 1.085 191 L CA 1.667 56.247 54.840 -0.433 0.000 0.755 191 L CB -0.565 41.370 42.059 -0.206 0.000 0.904 191 L HN 0.255 nan 8.230 nan 0.000 0.435 192 E N -0.035 120.016 120.200 -0.249 0.000 2.038 192 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 192 E C 2.185 178.657 176.600 -0.213 0.000 1.000 192 E CA 1.172 57.462 56.400 -0.182 0.000 0.803 192 E CB 0.162 29.790 29.700 -0.119 0.000 0.750 192 E HN 0.280 nan 8.360 nan 0.000 0.448 193 E N 0.116 120.157 120.200 -0.265 0.000 2.033 193 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 193 E C 1.981 178.409 176.600 -0.288 0.000 1.011 193 E CA 1.276 57.529 56.400 -0.246 0.000 0.815 193 E CB -0.500 29.045 29.700 -0.258 0.000 0.755 193 E HN 0.331 nan 8.360 nan 0.000 0.451 194 A N 1.607 124.130 122.820 -0.496 0.000 1.908 194 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 194 A C 2.238 179.689 177.584 -0.222 0.000 1.181 194 A CA 2.145 53.926 52.037 -0.426 0.000 0.627 194 A CB -0.636 17.955 19.000 -0.682 0.000 0.818 194 A HN 0.266 nan 8.150 nan 0.000 0.445 195 R N -0.928 119.443 120.500 -0.215 0.000 2.152 195 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 195 R C 2.263 178.512 176.300 -0.085 0.000 1.117 195 R CA 1.426 57.451 56.100 -0.126 0.000 0.981 195 R CB -0.329 29.896 30.300 -0.124 0.000 0.870 195 R HN 0.427 nan 8.270 nan 0.000 0.451 196 R N 0.876 121.318 120.500 -0.096 0.000 2.075 196 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 196 R C 2.218 178.497 176.300 -0.036 0.000 1.114 196 R CA 1.159 57.223 56.100 -0.061 0.000 0.972 196 R CB -0.302 29.959 30.300 -0.065 0.000 0.869 196 R HN 0.301 nan 8.270 nan 0.000 0.437 197 I N 1.077 121.621 120.570 -0.043 0.000 2.179 197 I HA -0.298 3.871 4.170 -0.000 0.000 0.242 197 I C 2.218 178.364 176.117 0.047 0.000 1.088 197 I CA 1.141 62.443 61.300 0.004 0.000 1.357 197 I CB -0.169 37.832 38.000 0.002 0.000 1.051 197 I HN 0.120 nan 8.210 nan 0.000 0.409 198 L N -0.377 120.858 121.223 0.021 0.000 2.191 198 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 198 L C 2.519 179.417 176.870 0.046 0.000 1.103 198 L CA 0.907 55.768 54.840 0.035 0.000 0.769 198 L CB -0.512 41.566 42.059 0.032 0.000 0.908 198 L HN 0.152 nan 8.230 nan 0.000 0.438 199 S N -0.820 114.894 115.700 0.023 0.000 2.406 199 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 199 S C 1.583 176.200 174.600 0.028 0.000 1.020 199 S CA 1.347 59.557 58.200 0.017 0.000 0.965 199 S CB -0.161 63.037 63.200 -0.003 0.000 0.798 199 S HN 0.556 nan 8.310 nan 0.000 0.488 200 D N -0.008 120.414 120.400 0.038 0.000 2.369 200 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 200 D C 0.197 176.518 176.300 0.035 0.000 1.077 200 D CA -0.184 53.830 54.000 0.023 0.000 0.842 200 D CB -0.037 40.765 40.800 0.004 0.000 0.947 200 D HN 0.318 nan 8.370 nan 0.000 0.509 201 H N 1.718 120.777 119.070 -0.018 0.000 2.707 201 H HA 0.062 4.618 4.556 -0.000 0.000 0.359 201 H C 1.332 176.646 175.328 -0.022 0.000 1.113 201 H CA 0.333 56.369 56.048 -0.019 0.000 1.422 201 H CB 1.235 30.984 29.762 -0.022 0.000 1.443 201 H HN 0.081 nan 8.280 nan 0.000 0.591 202 R N 2.657 123.005 120.500 -0.253 0.000 2.105 202 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 202 R C 2.030 178.374 176.300 0.074 0.000 1.135 202 R CA 1.487 57.533 56.100 -0.090 0.000 0.967 202 R CB -0.717 29.486 30.300 -0.161 0.000 0.861 202 R HN 0.253 nan 8.270 nan 0.000 0.442 203 V N 2.116 122.213 119.914 0.304 0.000 2.295 203 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 203 V C 1.783 177.921 176.094 0.074 0.000 1.049 203 V CA 1.983 64.385 62.300 0.170 0.000 1.024 203 V CB -0.594 31.294 31.823 0.108 0.000 0.648 203 V HN 0.392 nan 8.190 nan 0.000 0.447 204 N N -0.142 118.610 118.700 0.086 0.000 2.331 204 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 204 N C 1.815 177.340 175.510 0.025 0.000 1.019 204 N CA 0.966 54.035 53.050 0.030 0.000 0.881 204 N CB -0.143 38.360 38.487 0.027 0.000 0.972 204 N HN 0.493 nan 8.380 nan 0.000 0.435 205 K N 0.808 121.228 120.400 0.032 0.000 2.031 205 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 205 K C 1.710 178.314 176.600 0.007 0.000 1.049 205 K CA 0.802 57.097 56.287 0.012 0.000 0.939 205 K CB 0.127 32.629 32.500 0.003 0.000 0.717 205 K HN 0.025 nan 8.250 nan 0.000 0.438 206 E N 0.657 120.863 120.200 0.009 0.000 2.110 206 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 206 E C 1.984 178.585 176.600 0.002 0.000 0.988 206 E CA 1.016 57.419 56.400 0.004 0.000 0.804 206 E CB -0.022 29.680 29.700 0.005 0.000 0.745 206 E HN 0.243 nan 8.360 nan 0.000 0.458 207 R N 0.394 120.895 120.500 0.002 0.000 2.080 207 R HA -0.087 4.252 4.340 -0.000 0.000 0.236 207 R C 2.475 178.773 176.300 -0.002 0.000 1.137 207 R CA 1.226 57.323 56.100 -0.004 0.000 0.943 207 R CB -0.984 29.310 30.300 -0.010 0.000 0.846 207 R HN 0.095 nan 8.270 nan 0.000 0.431 208 V N 1.740 121.654 119.914 -0.000 0.000 2.626 208 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 208 V C 2.478 178.571 176.094 -0.001 0.000 1.067 208 V CA 1.737 64.037 62.300 -0.001 0.000 1.081 208 V CB -0.476 31.348 31.823 -0.000 0.000 0.686 208 V HN 0.337 nan 8.190 nan 0.000 0.468 209 K N 0.708 121.107 120.400 -0.001 0.000 2.103 209 K HA -0.098 4.221 4.320 -0.000 0.000 0.204 209 K C 1.528 178.127 176.600 -0.002 0.000 1.052 209 K CA 1.473 57.759 56.287 -0.002 0.000 0.945 209 K CB -0.078 32.420 32.500 -0.003 0.000 0.722 209 K HN 0.412 nan 8.250 nan 0.000 0.443 210 N N 0.051 118.750 118.700 -0.002 0.000 2.370 210 N HA 0.068 4.808 4.740 -0.000 0.000 0.198 210 N C 0.349 175.858 175.510 -0.002 0.000 1.156 210 N CA 0.930 53.979 53.050 -0.002 0.000 0.839 210 N CB 0.991 39.477 38.487 -0.002 0.000 0.989 210 N HN 0.477 nan 8.380 nan 0.000 0.468 211 G N 0.974 109.773 108.800 -0.002 0.000 2.143 211 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 211 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 211 G C 0.239 175.138 174.900 -0.001 0.000 0.991 211 G CA -0.000 45.099 45.100 -0.001 0.000 0.689 211 G HN 0.332 nan 8.290 nan 0.000 0.522 212 R N -0.934 119.565 120.500 -0.002 0.000 2.536 212 R HA 0.713 5.052 4.340 -0.000 0.000 0.279 212 R C 0.686 176.984 176.300 -0.003 0.000 1.001 212 R CA -0.786 55.312 56.100 -0.003 0.000 1.027 212 R CB 0.725 31.022 30.300 -0.005 0.000 1.096 212 R HN 0.187 nan 8.270 nan 0.000 0.502 213 L N 4.665 125.888 121.223 -0.001 0.000 2.367 213 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 213 L C -1.890 174.979 176.870 -0.002 0.000 1.129 213 L CA -1.588 53.252 54.840 0.000 0.000 0.839 213 L CB 0.930 42.991 42.059 0.003 0.000 1.133 213 L HN 0.384 nan 8.230 nan 0.000 0.453 214 P HA 0.134 nan 4.420 nan 0.000 0.290 214 P C -0.161 177.143 177.300 0.008 0.000 1.276 214 P CA -0.469 62.628 63.100 -0.005 0.000 0.808 214 P CB 1.297 32.997 31.700 -0.000 0.000 0.966 215 G N 2.913 111.710 108.800 -0.005 0.000 2.916 215 G HA2 0.019 3.978 3.960 -0.000 0.000 0.280 215 G HA3 0.019 3.978 3.960 -0.000 0.000 0.280 215 G C 0.671 175.621 174.900 0.083 0.000 0.758 215 G CA -0.421 44.718 45.100 0.065 0.000 1.993 215 G HN 0.585 nan 8.290 nan 0.000 0.564 216 N N 0.441 119.178 118.700 0.061 0.000 2.214 216 N HA 0.108 4.848 4.740 -0.000 0.000 0.214 216 N C 0.012 175.537 175.510 0.024 0.000 1.132 216 N CA -0.379 52.693 53.050 0.037 0.000 0.856 216 N CB 0.863 39.358 38.487 0.013 0.000 1.020 216 N HN 0.428 nan 8.380 nan 0.000 0.509 217 E N 0.026 120.253 120.200 0.045 0.000 2.331 217 E HA 0.482 4.831 4.350 -0.000 0.000 0.275 217 E C -2.128 174.460 176.600 -0.020 0.000 0.895 217 E CA -0.781 55.611 56.400 -0.013 0.000 0.753 217 E CB 1.571 31.256 29.700 -0.025 0.000 1.216 217 E HN 0.131 nan 8.360 nan 0.000 0.434 218 L N 5.264 126.420 121.223 -0.111 0.000 2.276 218 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 218 L C -1.561 175.203 176.870 -0.177 0.000 1.024 218 L CA -0.309 54.405 54.840 -0.209 0.000 0.826 218 L CB 0.583 42.471 42.059 -0.286 0.000 1.211 218 L HN 0.629 nan 8.230 nan 0.000 0.422 219 L N 5.588 126.720 121.223 -0.150 0.000 2.292 219 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 219 L C -0.289 176.499 176.870 -0.136 0.000 1.065 219 L CA -0.525 54.236 54.840 -0.133 0.000 0.806 219 L CB 1.605 43.597 42.059 -0.112 0.000 1.175 219 L HN 0.343 nan 8.230 nan 0.000 0.431 220 V N 4.498 124.322 119.914 -0.149 0.000 2.628 220 V HA 0.736 4.855 4.120 -0.000 0.000 0.306 220 V C -0.313 175.778 176.094 -0.005 0.000 1.045 220 V CA -0.411 61.792 62.300 -0.161 0.000 0.905 220 V CB 2.091 33.645 31.823 -0.447 0.000 0.997 220 V HN 0.961 nan 8.190 nan 0.000 0.436 221 R N 2.069 122.695 120.500 0.211 0.000 2.728 221 R HA 0.498 4.838 4.340 -0.000 0.000 0.274 221 R C -0.688 175.811 176.300 0.333 0.000 1.030 221 R CA -0.192 56.068 56.100 0.267 0.000 0.876 221 R CB 1.235 31.617 30.300 0.137 0.000 1.259 221 R HN 0.558 nan 8.270 nan 0.000 0.468 222 S N -1.114 114.714 115.700 0.212 0.000 3.667 222 S HA -0.157 4.313 4.470 -0.000 0.000 0.405 222 S C 0.001 174.563 174.600 -0.064 0.000 0.913 222 S CA 0.592 58.846 58.200 0.091 0.000 1.288 222 S CB -1.655 61.602 63.200 0.096 0.000 0.905 222 S HN 0.947 nan 8.310 nan 0.000 0.550 223 A N 1.077 123.793 122.820 -0.174 0.000 2.492 223 A HA 0.570 4.889 4.320 -0.000 0.000 0.254 223 A C 0.876 178.245 177.584 -0.359 0.000 1.091 223 A CA 0.471 52.145 52.037 -0.605 0.000 0.768 223 A CB 0.377 19.084 19.000 -0.488 0.000 1.028 223 A HN 1.300 nan 8.150 nan 0.000 0.498 224 G N 1.885 110.445 108.800 -0.400 0.000 2.683 224 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 224 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 224 G C -0.591 174.175 174.900 -0.223 0.000 1.432 224 G CA -0.640 44.315 45.100 -0.242 0.000 0.978 224 G HN 0.793 nan 8.290 nan 0.000 0.513 225 K N 2.349 122.654 120.400 -0.159 0.000 2.276 225 K HA 0.356 4.675 4.320 -0.000 0.000 0.285 225 K C 0.305 176.850 176.600 -0.093 0.000 1.062 225 K CA -0.532 55.686 56.287 -0.115 0.000 0.918 225 K CB 1.435 33.887 32.500 -0.080 0.000 1.055 225 K HN 0.367 nan 8.250 nan 0.000 0.477 226 V N 7.431 127.296 119.914 -0.082 0.000 2.446 226 V HA 0.193 4.312 4.120 -0.000 0.000 0.276 226 V C -2.290 173.788 176.094 -0.026 0.000 1.030 226 V CA -1.508 60.756 62.300 -0.060 0.000 1.033 226 V CB 0.410 32.202 31.823 -0.052 0.000 0.993 226 V HN 0.771 nan 8.190 nan 0.000 0.477 227 P HA 0.282 nan 4.420 nan 0.000 0.286 227 P C -0.634 176.702 177.300 0.059 0.000 1.293 227 P CA -0.331 62.784 63.100 0.025 0.000 0.770 227 P CB 0.384 32.107 31.700 0.039 0.000 1.206 228 A N 0.656 123.524 122.820 0.081 0.000 2.526 228 A HA 0.210 4.530 4.320 -0.000 0.000 0.267 228 A C 0.038 177.739 177.584 0.195 0.000 1.095 228 A CA 0.522 52.626 52.037 0.111 0.000 0.775 228 A CB -1.515 17.552 19.000 0.110 0.000 1.036 228 A HN 0.376 nan 8.150 nan 0.000 0.510 229 I N 5.312 125.967 120.570 0.141 0.000 2.439 229 I HA 0.269 4.438 4.170 -0.000 0.000 0.283 229 I C -2.239 173.934 176.117 0.094 0.000 1.023 229 I CA -2.005 59.379 61.300 0.139 0.000 1.100 229 I CB 2.121 40.152 38.000 0.052 0.000 1.238 229 I HN 0.431 nan 8.210 nan 0.000 0.445 230 P HA 0.084 nan 4.420 nan 0.000 0.268 230 P C -0.145 177.242 177.300 0.145 0.000 1.205 230 P CA -0.262 62.894 63.100 0.094 0.000 0.771 230 P CB 0.526 32.249 31.700 0.039 0.000 0.858 231 S N 2.400 118.164 115.700 0.107 0.000 2.576 231 S HA 0.021 4.491 4.470 -0.000 0.000 0.272 231 S C 1.047 175.776 174.600 0.215 0.000 1.352 231 S CA -0.428 57.861 58.200 0.148 0.000 1.021 231 S CB -0.130 63.135 63.200 0.108 0.000 0.887 231 S HN 0.421 nan 8.310 nan 0.000 0.542 232 F N 2.497 122.523 119.950 0.127 0.000 2.063 232 F HA -0.217 4.309 4.527 -0.000 0.000 0.298 232 F C 2.555 178.364 175.800 0.014 0.000 1.105 232 F CA 2.617 60.682 58.000 0.109 0.000 1.215 232 F CB -1.066 37.975 39.000 0.069 0.000 0.972 232 F HN 0.737 nan 8.300 nan 0.000 0.483 233 T N -0.281 114.364 114.554 0.152 0.000 2.746 233 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 233 T C 1.665 176.325 174.700 -0.068 0.000 1.039 233 T CA 1.710 63.828 62.100 0.030 0.000 1.142 233 T CB -0.388 68.540 68.868 0.100 0.000 0.866 233 T HN 0.391 nan 8.240 nan 0.000 0.444 234 E N 0.495 120.676 120.200 -0.031 0.000 2.118 234 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 234 E C 2.220 178.739 176.600 -0.136 0.000 0.992 234 E CA 1.043 57.410 56.400 -0.055 0.000 0.804 234 E CB -0.044 29.650 29.700 -0.010 0.000 0.741 234 E HN 0.171 nan 8.360 nan 0.000 0.458 235 K N 0.326 120.591 120.400 -0.225 0.000 2.186 235 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 235 K C 1.020 177.358 176.600 -0.435 0.000 1.052 235 K CA 1.035 57.092 56.287 -0.382 0.000 0.965 235 K CB 0.434 32.550 32.500 -0.640 0.000 0.746 235 K HN -0.010 nan 8.250 nan 0.000 0.457 236 N N -0.140 118.248 118.700 -0.520 0.000 2.143 236 N HA 0.126 4.865 4.740 -0.000 0.000 0.222 236 N C -0.680 174.624 175.510 -0.343 0.000 1.264 236 N CA -0.109 52.620 53.050 -0.534 0.000 0.897 236 N CB 0.752 38.678 38.487 -0.935 0.000 1.092 236 N HN -0.057 nan 8.380 nan 0.000 0.516 240 G N 1.562 110.567 108.800 0.341 0.000 2.441 240 G HA2 0.878 4.838 3.960 -0.000 0.000 0.334 240 G HA3 0.878 4.838 3.960 -0.000 0.000 0.334 240 G C -1.235 173.752 174.900 0.145 0.000 1.161 240 G CA -0.438 44.686 45.100 0.040 0.000 0.935 240 G HN 0.634 nan 8.290 nan 0.000 0.488 241 A N -0.768 122.066 122.820 0.023 0.000 2.566 241 A HA 0.731 5.050 4.320 -0.000 0.000 0.292 241 A C -1.130 176.419 177.584 -0.057 0.000 1.112 241 A CA -0.556 51.439 52.037 -0.070 0.000 0.707 241 A CB 1.339 20.084 19.000 -0.424 0.000 1.302 241 A HN 1.145 nan 8.150 nan 0.000 0.409 242 c N 0.552 119.150 118.600 -0.004 0.000 2.535 242 c HA 0.612 5.182 4.570 -0.000 0.000 0.319 242 c C -0.313 173.795 174.090 0.029 0.000 1.171 242 c CA -0.565 55.751 56.329 -0.022 0.000 1.394 242 c CB 0.965 43.440 42.510 -0.059 0.000 1.990 242 c HN 0.593 nan 8.230 nan 0.000 0.466 243 V N 4.304 124.207 119.914 -0.018 0.000 2.240 243 V HA 0.443 4.562 4.120 -0.000 0.000 0.265 243 V C -0.080 175.999 176.094 -0.025 0.000 1.073 243 V CA 0.028 62.327 62.300 -0.000 0.000 0.857 243 V CB 0.528 32.324 31.823 -0.044 0.000 1.114 243 V HN 0.730 nan 8.190 nan 0.000 0.469 244 V N 2.614 122.504 119.914 -0.041 0.000 2.962 244 V HA 0.779 4.899 4.120 -0.000 0.000 0.313 244 V C 0.927 176.972 176.094 -0.081 0.000 1.099 244 V CA 0.233 62.479 62.300 -0.090 0.000 0.971 244 V CB 2.173 33.893 31.823 -0.171 0.000 1.028 244 V HN 0.613 nan 8.190 nan 0.000 0.430 245 G N 0.636 109.386 108.800 -0.083 0.000 2.826 245 G HA2 0.058 4.018 3.960 -0.000 0.000 0.197 245 G HA3 0.058 4.018 3.960 -0.000 0.000 0.197 245 G C 0.750 175.611 174.900 -0.065 0.000 1.072 245 G CA 0.808 45.874 45.100 -0.056 0.000 0.733 245 G HN 0.778 nan 8.290 nan 0.000 0.674 246 S N 1.724 117.379 115.700 -0.074 0.000 2.573 246 S HA 0.136 4.606 4.470 -0.000 0.000 0.297 246 S C -0.969 173.571 174.600 -0.101 0.000 1.280 246 S CA -0.248 57.928 58.200 -0.040 0.000 1.061 246 S CB 1.519 64.699 63.200 -0.032 0.000 0.812 246 S HN 0.015 nan 8.310 nan 0.000 0.500 247 P HA 0.044 nan 4.420 nan 0.000 0.222 247 P C 1.154 178.420 177.300 -0.056 0.000 1.153 247 P CA 0.873 63.950 63.100 -0.039 0.000 0.798 247 P CB -0.080 31.621 31.700 0.002 0.000 0.796 248 W N 0.618 121.830 121.300 -0.147 0.000 2.408 248 W HA -0.014 4.646 4.660 -0.000 0.000 0.311 248 W C 0.419 176.855 176.519 -0.137 0.000 1.190 248 W CA 0.463 57.671 57.345 -0.229 0.000 1.321 248 W CB -1.258 27.982 29.460 -0.367 0.000 1.143 248 W HN -0.293 nan 8.180 nan 0.000 0.501 249 L N 2.710 122.946 121.223 -1.645 0.000 2.483 249 L HA -0.062 4.277 4.340 -0.000 0.000 0.277 249 L C 1.792 178.344 176.870 -0.530 0.000 1.248 249 L CA 1.254 55.440 54.840 -1.092 0.000 0.825 249 L CB 0.085 41.482 42.059 -1.103 0.000 1.096 249 L HN 0.375 nan 8.230 nan 0.000 0.512 250 K N 0.094 120.291 120.400 -0.338 0.000 5.103 250 K HA -0.210 4.110 4.320 -0.000 0.000 0.455 250 K C 1.306 177.803 176.600 -0.172 0.000 0.360 250 K CA 0.944 57.099 56.287 -0.220 0.000 1.953 250 K CB -1.785 30.593 32.500 -0.203 0.000 0.621 250 K HN 0.933 nan 8.250 nan 0.000 0.595 251 G N 1.285 109.979 108.800 -0.176 0.000 2.484 251 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 251 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 251 G C 1.274 176.112 174.900 -0.103 0.000 1.219 251 G CA 1.043 46.073 45.100 -0.117 0.000 0.791 251 G HN 0.233 nan 8.290 nan 0.000 0.550 252 L N 0.111 121.263 121.223 -0.119 0.000 1.990 252 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 252 L C 2.985 179.796 176.870 -0.098 0.000 1.072 252 L CA 1.689 56.483 54.840 -0.076 0.000 0.755 252 L CB -0.382 41.637 42.059 -0.067 0.000 0.889 252 L HN 0.308 nan 8.230 nan 0.000 0.432 253 c N -0.904 117.617 118.600 -0.131 0.000 2.435 253 c HA -0.123 4.447 4.570 -0.000 0.000 0.279 253 c C 2.818 176.855 174.090 -0.089 0.000 1.321 253 c CA 0.456 56.719 56.329 -0.110 0.000 1.752 253 c CB -1.063 41.370 42.510 -0.129 0.000 1.959 253 c HN 0.442 nan 8.230 nan 0.000 0.500 254 R N 0.017 120.462 120.500 -0.093 0.000 2.073 254 R HA -0.070 4.269 4.340 -0.000 0.000 0.229 254 R C 2.135 178.404 176.300 -0.052 0.000 1.120 254 R CA 1.021 57.076 56.100 -0.074 0.000 0.967 254 R CB -0.587 29.666 30.300 -0.079 0.000 0.862 254 R HN 0.409 nan 8.270 nan 0.000 0.436 255 L N 1.331 122.521 121.223 -0.055 0.000 2.043 255 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 255 L C 1.573 178.420 176.870 -0.039 0.000 1.075 255 L CA 1.792 56.605 54.840 -0.046 0.000 0.752 255 L CB -0.277 41.751 42.059 -0.051 0.000 0.891 255 L HN 0.138 nan 8.230 nan 0.000 0.432 256 L N -0.687 120.510 121.223 -0.044 0.000 2.627 256 L HA 0.158 4.497 4.340 -0.000 0.000 0.232 256 L C 0.827 177.742 176.870 0.075 0.000 1.150 256 L CA -0.362 54.486 54.840 0.014 0.000 0.917 256 L CB -0.651 41.425 42.059 0.028 0.000 1.104 256 L HN 0.279 nan 8.230 nan 0.000 0.445 260 V N 2.424 122.122 119.914 -0.361 0.000 2.439 260 V HA 0.545 4.665 4.120 -0.000 0.000 0.282 260 V C -0.373 175.415 176.094 -0.511 0.000 1.039 260 V CA -0.294 61.832 62.300 -0.291 0.000 0.913 260 V CB 0.696 32.394 31.823 -0.208 0.000 0.983 260 V HN 0.365 nan 8.190 nan 0.000 0.460 261 F N 2.521 122.412 119.950 -0.098 0.000 2.500 261 F HA 0.374 4.901 4.527 -0.000 0.000 0.349 261 F C 0.018 175.771 175.800 -0.078 0.000 1.127 261 F CA -0.755 57.196 58.000 -0.082 0.000 0.998 261 F CB 1.497 40.441 39.000 -0.093 0.000 1.237 261 F HN 0.380 nan 8.300 nan 0.000 0.439 262 D N 3.861 124.296 120.400 0.058 0.000 2.441 262 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 262 D C -0.422 175.898 176.300 0.033 0.000 1.156 262 D CA -0.054 53.959 54.000 0.021 0.000 0.896 262 D CB 1.026 41.814 40.800 -0.019 0.000 1.028 262 D HN 0.145 nan 8.370 nan 0.000 0.509 263 V N 6.346 126.279 119.914 0.032 0.000 2.585 263 V HA 0.170 4.289 4.120 -0.000 0.000 0.296 263 V C -1.465 174.626 176.094 -0.005 0.000 1.035 263 V CA -1.044 61.265 62.300 0.015 0.000 1.084 263 V CB 0.601 32.424 31.823 0.001 0.000 0.953 263 V HN 0.534 nan 8.190 nan 0.000 0.483 264 P HA 0.213 nan 4.420 nan 0.000 0.271 264 P C 0.495 177.775 177.300 -0.034 0.000 1.218 264 P CA 0.660 63.750 63.100 -0.018 0.000 0.780 264 P CB 0.825 32.517 31.700 -0.014 0.000 0.901 265 G N 0.687 109.464 108.800 -0.038 0.000 2.326 265 G HA2 0.080 4.040 3.960 -0.000 0.000 0.286 265 G HA3 0.080 4.040 3.960 -0.000 0.000 0.286 265 G C 0.107 174.955 174.900 -0.086 0.000 1.096 265 G CA -0.007 45.060 45.100 -0.054 0.000 1.003 265 G HN 0.853 nan 8.290 nan 0.000 0.503 271 G N 0.251 109.102 108.800 0.085 0.000 2.818 271 G HA2 0.768 4.728 3.960 -0.000 0.000 0.286 271 G HA3 0.768 4.728 3.960 -0.000 0.000 0.286 271 G C 0.260 174.893 174.900 -0.446 0.000 1.364 271 G CA 0.466 45.502 45.100 -0.106 0.000 0.938 271 G HN 1.376 nan 8.290 nan 0.000 0.490 272 S N -1.539 113.793 115.700 -0.614 0.000 2.761 272 S HA 0.055 4.525 4.470 -0.000 0.000 0.273 272 S C 0.635 174.889 174.600 -0.577 0.000 1.073 272 S CA -0.019 57.812 58.200 -0.615 0.000 1.048 272 S CB -0.025 63.022 63.200 -0.255 0.000 0.955 272 S HN 0.397 nan 8.310 nan 0.000 0.500 273 N N 1.675 120.134 118.700 -0.401 0.000 3.250 273 N HA 0.245 4.985 4.740 -0.000 0.000 0.307 273 N C -0.002 175.415 175.510 -0.155 0.000 1.355 273 N CA -0.198 52.718 53.050 -0.224 0.000 1.192 273 N CB -0.526 37.890 38.487 -0.118 0.000 1.478 273 N HN 0.372 nan 8.380 nan 0.000 0.543 274 Y N -0.368 119.921 120.300 -0.019 0.000 2.315 274 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 274 Y C 2.290 178.168 175.900 -0.037 0.000 1.154 274 Y CA 0.689 58.773 58.100 -0.027 0.000 1.229 274 Y CB -0.193 38.253 38.460 -0.024 0.000 0.980 274 Y HN 0.247 nan 8.280 nan 0.000 0.540 275 R N 0.593 121.149 120.500 0.094 0.000 2.075 275 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 275 R C 2.441 178.742 176.300 0.002 0.000 1.126 275 R CA 1.451 57.572 56.100 0.035 0.000 0.963 275 R CB -1.173 29.135 30.300 0.013 0.000 0.858 275 R HN 0.326 nan 8.270 nan 0.000 0.435 276 G N -0.096 108.698 108.800 -0.009 0.000 2.484 276 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 276 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 276 G C 1.193 176.078 174.900 -0.027 0.000 1.130 276 G CA 0.392 45.478 45.100 -0.023 0.000 0.784 276 G HN 0.323 nan 8.290 nan 0.000 0.543 277 K N -0.213 120.182 120.400 -0.008 0.000 2.044 277 K HA 0.114 4.433 4.320 -0.000 0.000 0.204 277 K C 2.317 178.893 176.600 -0.039 0.000 1.049 277 K CA 0.394 56.674 56.287 -0.013 0.000 0.945 277 K CB -0.094 32.423 32.500 0.029 0.000 0.724 277 K HN 0.111 nan 8.250 nan 0.000 0.440 278 I N 1.981 122.535 120.570 -0.026 0.000 2.226 278 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 278 I C 2.045 178.121 176.117 -0.068 0.000 1.100 278 I CA 1.571 62.839 61.300 -0.053 0.000 1.374 278 I CB -0.887 37.085 38.000 -0.047 0.000 1.057 278 I HN 0.244 nan 8.210 nan 0.000 0.413 279 E N 0.327 120.492 120.200 -0.057 0.000 2.110 279 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 279 E C 2.101 178.652 176.600 -0.082 0.000 0.988 279 E CA 1.098 57.461 56.400 -0.062 0.000 0.804 279 E CB 0.083 29.753 29.700 -0.049 0.000 0.745 279 E HN 0.139 nan 8.360 nan 0.000 0.458 280 K N 1.036 121.378 120.400 -0.097 0.000 2.002 280 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 280 K C 1.832 178.316 176.600 -0.194 0.000 1.048 280 K CA 1.565 57.762 56.287 -0.151 0.000 0.930 280 K CB -0.659 31.754 32.500 -0.144 0.000 0.714 280 K HN 0.085 nan 8.250 nan 0.000 0.438 281 A N 0.239 122.961 122.820 -0.164 0.000 1.948 281 A HA -0.160 4.159 4.320 -0.000 0.000 0.220 281 A C 2.381 179.884 177.584 -0.134 0.000 1.177 281 A CA 2.084 54.018 52.037 -0.171 0.000 0.636 281 A CB -0.886 18.027 19.000 -0.146 0.000 0.815 281 A HN 0.146 nan 8.150 nan 0.000 0.449 282 V N 0.528 120.383 119.914 -0.100 0.000 2.261 282 V HA -0.252 3.867 4.120 -0.000 0.000 0.246 282 V C 2.231 178.306 176.094 -0.032 0.000 1.047 282 V CA 2.265 64.534 62.300 -0.053 0.000 1.015 282 V CB -0.801 30.998 31.823 -0.040 0.000 0.642 282 V HN 0.540 nan 8.190 nan 0.000 0.446 283 D N 0.259 120.616 120.400 -0.072 0.000 2.116 283 D HA -0.192 4.447 4.640 -0.000 0.000 0.193 283 D C 2.105 178.359 176.300 -0.076 0.000 0.998 283 D CA 1.401 55.356 54.000 -0.075 0.000 0.836 283 D CB -0.344 40.384 40.800 -0.121 0.000 0.951 283 D HN 0.345 nan 8.370 nan 0.000 0.449 284 L N 0.965 122.097 121.223 -0.150 0.000 2.261 284 L HA -0.152 4.188 4.340 -0.000 0.000 0.216 284 L C 2.494 179.382 176.870 0.030 0.000 1.114 284 L CA 1.417 56.172 54.840 -0.142 0.000 0.777 284 L CB -0.809 41.029 42.059 -0.368 0.000 0.910 284 L HN 0.174 nan 8.230 nan 0.000 0.440 285 T N -4.251 110.327 114.554 0.040 0.000 3.072 285 T HA -0.092 4.257 4.350 -0.000 0.000 0.266 285 T C 1.935 176.715 174.700 0.133 0.000 1.127 285 T CA 0.916 63.087 62.100 0.117 0.000 1.107 285 T CB -0.211 68.755 68.868 0.163 0.000 0.910 285 T HN 0.455 nan 8.240 nan 0.000 0.513 286 S N 1.876 117.620 115.700 0.074 0.000 2.436 286 S HA -0.026 4.443 4.470 -0.000 0.000 0.228 286 S C 2.175 176.798 174.600 0.038 0.000 1.014 286 S CA 0.719 58.931 58.200 0.019 0.000 0.950 286 S CB -0.530 62.658 63.200 -0.020 0.000 0.784 286 S HN 0.700 nan 8.310 nan 0.000 0.504 287 S N -0.424 115.331 115.700 0.091 0.000 2.505 287 S HA 0.328 4.798 4.470 -0.000 0.000 0.216 287 S C -0.017 174.568 174.600 -0.026 0.000 1.018 287 S CA -0.520 57.717 58.200 0.062 0.000 0.911 287 S CB -0.257 63.005 63.200 0.103 0.000 0.818 287 S HN 0.590 nan 8.310 nan 0.000 0.497 288 H N 1.086 120.185 119.070 0.049 0.000 2.622 288 H HA 0.492 5.047 4.556 -0.000 0.000 0.363 288 H C -0.111 175.284 175.328 0.112 0.000 1.151 288 H CA -0.720 55.380 56.048 0.086 0.000 1.184 288 H CB 1.235 31.047 29.762 0.082 0.000 1.643 288 H HN -0.039 nan 8.280 nan 0.000 0.531 289 D N 1.340 121.898 120.400 0.263 0.000 2.264 289 D HA -0.076 4.563 4.640 -0.000 0.000 0.208 289 D C -0.201 176.308 176.300 0.349 0.000 0.966 289 D CA 1.329 55.483 54.000 0.258 0.000 0.864 289 D CB 0.568 41.513 40.800 0.241 0.000 0.933 289 D HN 0.241 nan 8.370 nan 0.000 0.499 290 F N 0.453 120.516 119.950 0.188 0.000 2.623 290 F HA 0.299 4.826 4.527 -0.000 0.000 0.323 290 F C -1.832 173.995 175.800 0.045 0.000 1.158 290 F CA -0.783 57.306 58.000 0.149 0.000 1.030 290 F CB 1.436 40.604 39.000 0.279 0.000 1.280 290 F HN -0.416 nan 8.300 nan 0.000 0.474 291 V N 6.626 126.136 119.914 -0.672 0.000 2.531 291 V HA 0.462 4.582 4.120 -0.000 0.000 0.301 291 V C -1.037 174.646 176.094 -0.685 0.000 1.034 291 V CA -0.767 61.236 62.300 -0.496 0.000 0.865 291 V CB 1.634 33.280 31.823 -0.295 0.000 0.995 291 V HN 0.707 nan 8.190 nan 0.000 0.424 292 L N 6.686 127.691 121.223 -0.363 0.000 2.264 292 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 292 L C -0.456 176.351 176.870 -0.106 0.000 1.044 292 L CA 0.211 54.948 54.840 -0.172 0.000 0.807 292 L CB 1.427 43.537 42.059 0.085 0.000 1.192 292 L HN 0.480 nan 8.230 nan 0.000 0.425 293 V N 4.924 124.782 119.914 -0.093 0.000 2.378 293 V HA 0.424 4.544 4.120 -0.000 0.000 0.288 293 V C -0.246 175.845 176.094 -0.004 0.000 1.016 293 V CA -0.702 61.564 62.300 -0.056 0.000 0.840 293 V CB 1.353 33.131 31.823 -0.075 0.000 0.994 293 V HN 0.809 nan 8.190 nan 0.000 0.431 294 N N 4.733 123.443 118.700 0.017 0.000 2.437 294 N HA 0.515 5.255 4.740 -0.000 0.000 0.259 294 N C -0.942 174.603 175.510 0.060 0.000 0.983 294 N CA -0.420 52.670 53.050 0.066 0.000 0.937 294 N CB 0.737 39.261 38.487 0.063 0.000 1.122 294 N HN 0.516 nan 8.380 nan 0.000 0.499 295 I N 3.330 123.937 120.570 0.061 0.000 2.441 295 I HA 0.385 4.554 4.170 -0.000 0.000 0.295 295 I C 0.273 176.442 176.117 0.087 0.000 0.994 295 I CA -0.606 60.735 61.300 0.068 0.000 1.144 295 I CB 1.204 39.171 38.000 -0.055 0.000 1.314 295 I HN 0.659 nan 8.210 nan 0.000 0.445 307 Y N 1.674 121.986 120.300 0.021 0.000 2.165 307 Y HA 0.043 4.593 4.550 -0.000 0.000 0.286 307 Y C -1.112 174.803 175.900 0.024 0.000 1.155 307 Y CA 2.099 60.212 58.100 0.020 0.000 1.164 307 Y CB -0.958 37.512 38.460 0.016 0.000 0.978 307 Y HN 0.317 nan 8.280 nan 0.000 0.513 308 P HA -0.147 nan 4.420 nan 0.000 0.221 308 P C 1.649 178.984 177.300 0.058 0.000 1.150 308 P CA 1.063 64.220 63.100 0.095 0.000 0.800 308 P CB -0.016 31.733 31.700 0.083 0.000 0.787 309 L N 0.160 121.414 121.223 0.052 0.000 2.005 309 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 309 L C 2.081 178.960 176.870 0.015 0.000 1.072 309 L CA 2.043 56.905 54.840 0.036 0.000 0.744 309 L CB -0.994 41.088 42.059 0.038 0.000 0.895 309 L HN -0.247 nan 8.230 nan 0.000 0.433 310 K N -0.755 119.631 120.400 -0.024 0.000 2.089 310 K HA -0.265 4.054 4.320 -0.000 0.000 0.210 310 K C 2.312 178.880 176.600 -0.054 0.000 1.048 310 K CA 1.850 58.095 56.287 -0.070 0.000 0.926 310 K CB -0.345 32.041 32.500 -0.190 0.000 0.714 310 K HN 0.274 nan 8.250 nan 0.000 0.448 311 R N 1.151 121.629 120.500 -0.036 0.000 2.094 311 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 311 R C 1.378 177.694 176.300 0.027 0.000 1.137 311 R CA 2.240 58.343 56.100 0.004 0.000 0.943 311 R CB -0.192 30.131 30.300 0.039 0.000 0.850 311 R HN 0.182 nan 8.270 nan 0.000 0.433 312 D N -0.002 120.421 120.400 0.038 0.000 2.178 312 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 312 D C 1.887 178.222 176.300 0.058 0.000 0.974 312 D CA 1.363 55.395 54.000 0.054 0.000 0.841 312 D CB -0.254 40.578 40.800 0.054 0.000 0.953 312 D HN 0.313 nan 8.370 nan 0.000 0.478 313 V N -0.324 119.620 119.914 0.050 0.000 2.358 313 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 313 V C 2.216 178.311 176.094 0.002 0.000 1.047 313 V CA 1.110 63.449 62.300 0.066 0.000 1.035 313 V CB -0.767 31.106 31.823 0.083 0.000 0.658 313 V HN 0.084 nan 8.190 nan 0.000 0.452 314 I N 0.852 121.411 120.570 -0.019 0.000 2.208 314 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 314 I C 2.856 178.957 176.117 -0.026 0.000 1.097 314 I CA 2.327 63.601 61.300 -0.043 0.000 1.363 314 I CB -0.566 37.420 38.000 -0.024 0.000 1.051 314 I HN 0.403 nan 8.210 nan 0.000 0.413 315 E N 0.224 120.438 120.200 0.024 0.000 2.204 315 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 315 E C 1.503 178.134 176.600 0.052 0.000 0.989 315 E CA 1.255 57.688 56.400 0.056 0.000 0.824 315 E CB -0.145 29.627 29.700 0.120 0.000 0.756 315 E HN 0.458 nan 8.360 nan 0.000 0.477 316 D N 0.803 121.239 120.400 0.060 0.000 2.149 316 D HA -0.064 4.575 4.640 -0.000 0.000 0.201 316 D C 1.801 178.145 176.300 0.074 0.000 0.972 316 D CA 0.637 54.701 54.000 0.106 0.000 0.835 316 D CB 0.054 40.969 40.800 0.193 0.000 0.966 316 D HN 0.079 nan 8.370 nan 0.000 0.476 317 I N 0.399 120.908 120.570 -0.102 0.000 2.286 317 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 317 I C 2.149 178.181 176.117 -0.143 0.000 1.115 317 I CA 1.135 62.265 61.300 -0.284 0.000 1.392 317 I CB -0.175 37.560 38.000 -0.441 0.000 1.065 317 I HN 0.101 nan 8.210 nan 0.000 0.418 318 D N 0.862 121.201 120.400 -0.102 0.000 2.178 318 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 318 D C 2.290 178.535 176.300 -0.092 0.000 0.974 318 D CA 0.998 54.932 54.000 -0.110 0.000 0.841 318 D CB 0.138 40.866 40.800 -0.121 0.000 0.953 318 D HN 0.267 nan 8.370 nan 0.000 0.478 319 R N 0.538 121.014 120.500 -0.040 0.000 2.096 319 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 319 R C 1.418 177.701 176.300 -0.028 0.000 1.127 319 R CA 0.651 56.739 56.100 -0.019 0.000 0.968 319 R CB -0.144 30.175 30.300 0.031 0.000 0.861 319 R HN 0.072 nan 8.270 nan 0.000 0.440 323 P HA -0.062 nan 4.420 nan 0.000 0.216 323 P C 1.533 178.738 177.300 -0.159 0.000 1.150 323 P CA 1.168 64.187 63.100 -0.135 0.000 0.837 323 P CB -0.142 31.501 31.700 -0.094 0.000 0.786 324 L N -1.083 120.038 121.223 -0.170 0.000 2.456 324 L HA -0.094 4.245 4.340 -0.000 0.000 0.224 324 L C 2.007 178.751 176.870 -0.210 0.000 1.148 324 L CA 1.184 55.937 54.840 -0.144 0.000 0.825 324 L CB -0.859 41.131 42.059 -0.115 0.000 0.937 324 L HN -0.021 nan 8.230 nan 0.000 0.450 325 K N 0.305 120.435 120.400 -0.449 0.000 2.217 325 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 325 K C 1.924 178.256 176.600 -0.447 0.000 1.051 325 K CA 1.412 57.168 56.287 -0.886 0.000 0.952 325 K CB -0.065 31.548 32.500 -1.478 0.000 0.736 325 K HN 0.331 nan 8.250 nan 0.000 0.453 326 S N 0.665 116.220 115.700 -0.241 0.000 2.634 326 S HA 0.124 4.594 4.470 -0.000 0.000 0.221 326 S C 1.339 175.945 174.600 0.011 0.000 0.952 326 S CA -0.252 57.893 58.200 -0.093 0.000 0.930 326 S CB -0.478 62.667 63.200 -0.092 0.000 0.780 326 S HN 0.429 nan 8.310 nan 0.000 0.498 327 I N -3.146 117.434 120.570 0.017 0.000 4.240 327 I HA 0.508 4.677 4.170 -0.000 0.000 0.331 327 I C 1.513 177.568 176.117 -0.105 0.000 1.381 327 I CA -0.290 60.975 61.300 -0.058 0.000 1.136 327 I CB -0.359 37.522 38.000 -0.199 0.000 1.137 327 I HN 0.150 nan 8.210 nan 0.000 0.411 328 G N 2.500 111.362 108.800 0.105 0.000 2.527 328 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 328 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 328 G C 0.866 175.692 174.900 -0.123 0.000 1.117 328 G CA 1.361 46.401 45.100 -0.100 0.000 0.759 328 G HN 0.721 nan 8.290 nan 0.000 0.556 329 D N -0.770 119.624 120.400 -0.009 0.000 2.194 329 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 329 D C 1.888 178.227 176.300 0.066 0.000 0.964 329 D CA 1.209 55.233 54.000 0.040 0.000 0.846 329 D CB -0.380 40.480 40.800 0.100 0.000 0.962 329 D HN 0.564 nan 8.370 nan 0.000 0.490 330 H N -0.779 118.286 119.070 -0.008 0.000 2.785 330 H HA 0.701 5.257 4.556 -0.000 0.000 0.268 330 H C -0.529 174.793 175.328 -0.010 0.000 1.153 330 H CA -0.330 55.714 56.048 -0.008 0.000 1.111 330 H CB 0.252 30.013 29.762 -0.001 0.000 1.633 330 H HN 0.184 nan 8.280 nan 0.000 0.576 331 A N 0.873 123.512 122.820 -0.301 0.000 2.572 331 A HA 0.548 4.867 4.320 -0.000 0.000 0.295 331 A C -1.334 176.151 177.584 -0.165 0.000 1.072 331 A CA -0.577 51.321 52.037 -0.232 0.000 0.691 331 A CB 2.079 20.874 19.000 -0.340 0.000 1.291 331 A HN 0.074 nan 8.150 nan 0.000 0.404 332 V N 2.776 122.637 119.914 -0.090 0.000 2.427 332 V HA 0.465 4.585 4.120 -0.000 0.000 0.286 332 V C -0.525 175.564 176.094 -0.008 0.000 1.034 332 V CA -0.487 61.782 62.300 -0.053 0.000 0.893 332 V CB 1.326 33.158 31.823 0.014 0.000 0.982 332 V HN 0.649 nan 8.190 nan 0.000 0.452 333 I N 3.777 124.373 120.570 0.043 0.000 2.404 333 I HA 0.432 4.601 4.170 -0.000 0.000 0.293 333 I C -0.174 175.969 176.117 0.043 0.000 0.992 333 I CA -0.300 61.027 61.300 0.045 0.000 1.149 333 I CB 1.441 39.510 38.000 0.114 0.000 1.315 333 I HN 0.695 nan 8.210 nan 0.000 0.446 334 C N 7.059 126.328 119.300 -0.050 0.000 2.441 334 C HA 0.806 5.266 4.460 -0.000 0.000 0.318 334 C C -0.430 174.430 174.990 -0.216 0.000 1.222 334 C CA -0.177 58.724 59.018 -0.196 0.000 1.474 334 C CB 0.989 28.615 27.740 -0.190 0.000 2.125 334 C HN 0.570 nan 8.230 nan 0.000 0.479 335 V N 5.627 125.373 119.914 -0.280 0.000 2.487 335 V HA 0.804 4.924 4.120 -0.000 0.000 0.298 335 V C 0.271 176.280 176.094 -0.142 0.000 1.028 335 V CA 0.030 62.185 62.300 -0.242 0.000 0.860 335 V CB 1.639 33.232 31.823 -0.384 0.000 0.991 335 V HN 1.051 nan 8.190 nan 0.000 0.427 336 T N 2.671 117.191 114.554 -0.057 0.000 2.647 336 T HA 0.854 5.204 4.350 -0.000 0.000 0.295 336 T C -0.249 174.471 174.700 0.034 0.000 1.126 336 T CA 0.244 62.358 62.100 0.022 0.000 1.040 336 T CB 1.917 70.754 68.868 -0.051 0.000 1.472 336 T HN 1.004 nan 8.240 nan 0.000 0.500 337 G N 0.097 108.907 108.800 0.015 0.000 3.022 337 G HA2 0.746 4.706 3.960 -0.000 0.000 0.284 337 G HA3 0.746 4.706 3.960 -0.000 0.000 0.284 337 G C -1.833 173.063 174.900 -0.008 0.000 1.375 337 G CA -0.010 45.095 45.100 0.008 0.000 0.902 337 G HN 1.032 nan 8.290 nan 0.000 0.538 351 D N 0.484 120.895 120.400 0.019 0.000 2.500 351 D HA 0.160 4.800 4.640 -0.000 0.000 0.217 351 D C -1.839 174.442 176.300 -0.031 0.000 1.159 351 D CA -0.086 53.917 54.000 0.004 0.000 0.828 351 D CB 1.086 41.898 40.800 0.019 0.000 1.039 351 D HN 0.300 nan 8.370 nan 0.000 0.512 352 P HA 0.087 nan 4.420 nan 0.000 0.269 352 P C -0.196 177.003 177.300 -0.168 0.000 1.215 352 P CA 0.004 62.976 63.100 -0.214 0.000 0.780 352 P CB 1.748 33.261 31.700 -0.311 0.000 0.898 353 V N 3.547 123.345 119.914 -0.193 0.000 2.888 353 V HA 0.397 4.517 4.120 -0.000 0.000 0.309 353 V C -2.326 173.680 176.094 -0.147 0.000 1.114 353 V CA -2.000 60.218 62.300 -0.137 0.000 0.940 353 V CB 2.658 34.430 31.823 -0.084 0.000 1.021 353 V HN 0.583 nan 8.190 nan 0.000 0.426 354 P HA 0.483 nan 4.420 nan 0.000 0.276 354 P C -1.005 176.278 177.300 -0.028 0.000 1.244 354 P CA -0.202 62.777 63.100 -0.202 0.000 0.801 354 P CB 1.911 33.287 31.700 -0.540 0.000 1.006 355 I N 0.596 121.204 120.570 0.063 0.000 2.775 355 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 355 I C -1.647 174.516 176.117 0.076 0.000 1.287 355 I CA -1.110 60.228 61.300 0.062 0.000 1.029 355 I CB 2.403 40.352 38.000 -0.085 0.000 1.282 355 I HN 0.127 nan 8.210 nan 0.000 0.426 356 V N 7.266 127.138 119.914 -0.071 0.000 2.789 356 V HA 0.621 4.741 4.120 -0.000 0.000 0.311 356 V C -1.683 174.229 176.094 -0.304 0.000 1.073 356 V CA -0.314 61.945 62.300 -0.069 0.000 0.921 356 V CB 2.113 33.937 31.823 0.002 0.000 1.009 356 V HN 0.564 nan 8.190 nan 0.000 0.426 357 F N 6.780 126.773 119.950 0.072 0.000 2.493 357 F HA 0.585 5.112 4.527 -0.000 0.000 0.329 357 F C -0.718 175.156 175.800 0.123 0.000 1.126 357 F CA -0.571 57.470 58.000 0.069 0.000 0.937 357 F CB 1.716 40.740 39.000 0.040 0.000 1.146 357 F HN 0.619 nan 8.300 nan 0.000 0.442 358 Y N 2.413 122.803 120.300 0.150 0.000 2.391 358 Y HA 0.696 5.246 4.550 -0.000 0.000 0.341 358 Y C -0.699 175.257 175.900 0.092 0.000 0.965 358 Y CA -0.583 57.582 58.100 0.108 0.000 1.067 358 Y CB 2.000 40.524 38.460 0.108 0.000 1.199 358 Y HN 0.659 nan 8.280 nan 0.000 0.450 359 T N 3.962 118.088 114.554 -0.713 0.000 2.816 359 T HA 0.148 4.498 4.350 -0.000 0.000 0.299 359 T C 0.309 174.539 174.700 -0.782 0.000 1.230 359 T CA -0.343 61.213 62.100 -0.907 0.000 1.007 359 T CB 1.447 70.099 68.868 -0.360 0.000 1.289 359 T HN 0.868 nan 8.240 nan 0.000 0.508 360 D N 1.286 121.382 120.400 -0.506 0.000 2.104 360 D HA -0.055 4.585 4.640 -0.000 0.000 0.194 360 D C 1.577 177.838 176.300 -0.066 0.000 0.994 360 D CA 1.821 55.706 54.000 -0.192 0.000 0.830 360 D CB -0.303 40.466 40.800 -0.051 0.000 0.959 360 D HN 0.686 nan 8.370 nan 0.000 0.452 361 G N 0.737 109.493 108.800 -0.072 0.000 3.314 361 G HA2 0.186 4.145 3.960 -0.000 0.000 0.238 361 G HA3 0.186 4.145 3.960 -0.000 0.000 0.238 361 G C 0.668 175.554 174.900 -0.023 0.000 1.184 361 G CA -0.226 44.860 45.100 -0.024 0.000 0.806 361 G HN 0.186 nan 8.290 nan 0.000 0.536 365 D N -1.403 118.959 120.400 -0.064 0.000 2.501 365 D HA 0.288 4.928 4.640 -0.000 0.000 0.224 365 D C 1.014 177.259 176.300 -0.091 0.000 1.202 365 D CA 0.454 54.421 54.000 -0.055 0.000 0.829 365 D CB -0.553 40.232 40.800 -0.026 0.000 1.023 365 D HN 1.087 nan 8.370 nan 0.000 0.499 366 G N -0.069 108.633 108.800 -0.164 0.000 2.246 366 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.273 366 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.273 366 G C -0.171 174.543 174.900 -0.310 0.000 1.055 366 G CA 0.297 45.281 45.100 -0.193 0.000 0.851 366 G HN 0.394 nan 8.290 nan 0.000 0.500 367 V N 0.578 120.219 119.914 -0.454 0.000 2.555 367 V HA 0.587 4.707 4.120 -0.000 0.000 0.302 367 V C 0.665 176.426 176.094 -0.554 0.000 1.038 367 V CA -0.844 61.257 62.300 -0.332 0.000 0.887 367 V CB 1.788 33.536 31.823 -0.125 0.000 0.991 367 V HN 0.424 nan 8.190 nan 0.000 0.434 368 H N 3.977 123.031 119.070 -0.026 0.000 3.058 368 H HA 0.446 5.002 4.556 -0.000 0.000 0.266 368 H C -0.428 174.902 175.328 0.003 0.000 1.135 368 H CA 0.107 56.130 56.048 -0.041 0.000 1.174 368 H CB 1.201 30.928 29.762 -0.058 0.000 1.581 368 H HN 0.314 nan 8.280 nan 0.000 0.553 369 L N 0.550 121.828 121.223 0.093 0.000 2.388 369 L HA 0.305 4.644 4.340 -0.000 0.000 0.264 369 L C -1.230 175.716 176.870 0.127 0.000 0.998 369 L CA -1.067 53.834 54.840 0.100 0.000 0.817 369 L CB 2.864 44.965 42.059 0.070 0.000 1.338 369 L HN -0.039 nan 8.230 nan 0.000 0.414 370 F N 3.241 123.180 119.950 -0.019 0.000 2.311 370 F HA 0.447 4.974 4.527 -0.000 0.000 0.371 370 F C -0.564 175.217 175.800 -0.031 0.000 1.083 370 F CA -0.395 57.586 58.000 -0.032 0.000 1.113 370 F CB 0.452 39.428 39.000 -0.039 0.000 1.349 370 F HN 0.609 nan 8.300 nan 0.000 0.470 371 D N 1.416 121.539 120.400 -0.462 0.000 2.692 371 D HA 0.209 4.848 4.640 -0.000 0.000 0.290 371 D C 0.130 176.216 176.300 -0.357 0.000 1.281 371 D CA -0.705 53.053 54.000 -0.403 0.000 0.804 371 D CB 0.806 41.511 40.800 -0.158 0.000 1.331 371 D HN 0.124 nan 8.370 nan 0.000 0.432 372 E N -0.495 119.555 120.200 -0.251 0.000 2.209 372 E HA -0.019 4.330 4.350 -0.000 0.000 0.196 372 E C 1.317 177.842 176.600 -0.125 0.000 0.993 372 E CA 1.025 57.314 56.400 -0.184 0.000 0.819 372 E CB -0.063 29.564 29.700 -0.122 0.000 0.745 372 E HN 0.405 nan 8.360 nan 0.000 0.477 373 L N -0.534 120.631 121.223 -0.098 0.000 2.189 373 L HA 0.035 4.375 4.340 -0.000 0.000 0.199 373 L C 2.079 178.916 176.870 -0.056 0.000 1.074 373 L CA 1.054 55.858 54.840 -0.060 0.000 0.783 373 L CB -0.389 41.649 42.059 -0.035 0.000 0.955 373 L HN -0.060 nan 8.230 nan 0.000 0.460 374 S N -0.844 114.820 115.700 -0.061 0.000 2.402 374 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 374 S C 1.957 176.530 174.600 -0.045 0.000 1.030 374 S CA 1.572 59.750 58.200 -0.038 0.000 1.003 374 S CB -0.333 62.852 63.200 -0.024 0.000 0.813 374 S HN 0.376 nan 8.310 nan 0.000 0.477 375 S N 1.104 116.753 115.700 -0.086 0.000 2.522 375 S HA 0.197 4.667 4.470 -0.000 0.000 0.227 375 S C 1.936 176.510 174.600 -0.043 0.000 0.986 375 S CA 0.532 58.687 58.200 -0.074 0.000 0.929 375 S CB -0.167 62.941 63.200 -0.154 0.000 0.769 375 S HN 0.596 nan 8.310 nan 0.000 0.529 376 A N 0.946 123.741 122.820 -0.041 0.000 2.119 376 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 376 A C 2.034 179.617 177.584 -0.002 0.000 1.152 376 A CA 0.829 52.857 52.037 -0.015 0.000 0.708 376 A CB -0.358 18.634 19.000 -0.014 0.000 0.805 376 A HN 0.387 nan 8.150 nan 0.000 0.460 377 S N 0.043 115.739 115.700 -0.006 0.000 2.561 377 S HA 0.171 4.641 4.470 -0.000 0.000 0.225 377 S C 1.210 175.810 174.600 -0.000 0.000 0.977 377 S CA 0.285 58.484 58.200 -0.001 0.000 0.926 377 S CB -0.219 62.980 63.200 -0.000 0.000 0.769 377 S HN 0.723 nan 8.310 nan 0.000 0.533 378 G N 1.323 110.125 108.800 0.004 0.000 2.606 378 G HA2 0.282 4.242 3.960 -0.000 0.000 0.252 378 G HA3 0.282 4.242 3.960 -0.000 0.000 0.252 378 G C 0.819 175.734 174.900 0.025 0.000 1.206 378 G CA -0.095 45.013 45.100 0.013 0.000 0.861 378 G HN 0.357 nan 8.290 nan 0.000 0.561 379 S N -0.364 115.352 115.700 0.027 0.000 2.515 379 S HA 0.071 4.541 4.470 -0.000 0.000 0.231 379 S C 0.859 175.485 174.600 0.043 0.000 0.987 379 S CA 0.124 58.340 58.200 0.027 0.000 0.936 379 S CB -0.307 62.903 63.200 0.016 0.000 0.766 379 S HN 0.341 nan 8.310 nan 0.000 0.528 380 L N 2.271 123.535 121.223 0.069 0.000 2.289 380 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 380 L C 0.179 177.110 176.870 0.102 0.000 1.049 380 L CA -0.586 54.310 54.840 0.093 0.000 0.804 380 L CB 0.788 42.939 42.059 0.154 0.000 1.195 380 L HN 0.029 nan 8.230 nan 0.000 0.428 381 R N 5.497 126.062 120.500 0.108 0.000 2.521 381 R HA 0.581 4.921 4.340 -0.000 0.000 0.295 381 R C -0.845 175.553 176.300 0.163 0.000 1.183 381 R CA -0.347 55.845 56.100 0.153 0.000 0.957 381 R CB 1.677 32.057 30.300 0.133 0.000 1.171 381 R HN 0.700 nan 8.270 nan 0.000 0.494 382 I N -2.504 118.194 120.570 0.213 0.000 3.322 382 I HA 0.686 4.856 4.170 -0.000 0.000 0.313 382 I C -0.270 175.988 176.117 0.236 0.000 1.129 382 I CA -0.939 60.474 61.300 0.188 0.000 0.963 382 I CB 2.547 40.647 38.000 0.167 0.000 1.273 382 I HN 0.016 nan 8.210 nan 0.000 0.473 383 T N 0.008 114.682 114.554 0.200 0.000 2.930 383 T HA 0.240 4.589 4.350 -0.000 0.000 0.290 383 T C 0.981 175.797 174.700 0.193 0.000 1.052 383 T CA 0.034 62.260 62.100 0.210 0.000 1.017 383 T CB 1.755 70.748 68.868 0.208 0.000 1.137 383 T HN 0.866 nan 8.240 nan 0.000 0.511 384 S N 0.682 116.491 115.700 0.183 0.000 2.402 384 S HA -0.231 4.238 4.470 -0.000 0.000 0.233 384 S C 1.790 176.507 174.600 0.194 0.000 1.030 384 S CA 1.285 59.586 58.200 0.168 0.000 1.003 384 S CB -0.904 62.387 63.200 0.153 0.000 0.813 384 S HN 0.740 nan 8.310 nan 0.000 0.477 385 Y N 2.889 123.248 120.300 0.098 0.000 2.639 385 Y HA 0.145 4.695 4.550 -0.000 0.000 0.297 385 Y C 1.322 177.266 175.900 0.073 0.000 1.151 385 Y CA 0.865 59.014 58.100 0.082 0.000 1.335 385 Y CB -0.767 37.733 38.460 0.067 0.000 0.994 385 Y HN 0.378 nan 8.280 nan 0.000 0.548 386 N N -1.005 117.664 118.700 -0.053 0.000 2.299 386 N HA 0.072 4.812 4.740 -0.000 0.000 0.187 386 N C 0.189 175.655 175.510 -0.073 0.000 1.099 386 N CA -0.011 52.956 53.050 -0.137 0.000 0.867 386 N CB 0.470 38.960 38.487 0.006 0.000 0.974 386 N HN -0.011 nan 8.380 nan 0.000 0.477 390 I N 2.009 122.485 120.570 -0.157 0.000 2.142 390 I HA -0.130 4.040 4.170 -0.000 0.000 0.240 390 I C 1.419 177.411 176.117 -0.209 0.000 1.078 390 I CA 0.924 62.051 61.300 -0.288 0.000 1.343 390 I CB -0.151 37.492 38.000 -0.596 0.000 1.046 390 I HN -0.061 nan 8.210 nan 0.000 0.405 394 L N 0.878 122.058 121.223 -0.071 0.000 2.291 394 L HA 0.133 4.473 4.340 -0.000 0.000 0.214 394 L C 2.030 178.877 176.870 -0.039 0.000 1.120 394 L CA 1.209 56.011 54.840 -0.063 0.000 0.799 394 L CB -0.149 41.869 42.059 -0.069 0.000 0.925 394 L HN 0.286 nan 8.230 nan 0.000 0.446 395 A N -0.217 122.594 122.820 -0.016 0.000 2.169 395 A HA 0.381 4.701 4.320 -0.000 0.000 0.212 395 A C 1.299 178.883 177.584 0.000 0.000 1.153 395 A CA 0.731 52.769 52.037 0.002 0.000 0.756 395 A CB -0.355 18.667 19.000 0.036 0.000 0.813 395 A HN 0.446 nan 8.150 nan 0.000 0.471 396 G N 0.000 108.794 108.800 -0.010 0.000 5.446 396 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 396 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 396 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 396 G HN 0.000 nan 8.290 nan 0.000 0.925