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 2ipn_1_A DATA FIRST_RESID 2 DATA SEQUENCE DTRIGVTIYK YDDcFMSVVR KAIEQDAKAA PDVQLLMNDS QNDQSKQNDQ DATA SEQUENCE IDVLLAKGVK ALAINLVDPA AAGTVIEKAR GQNVPVVFFN KEPSRKALDS DATA SEQUENCE YDKAYYVGTD SKESGIIQGD LIAKHWAANQ GWDLNKDGQI QFVLLKGEPG DATA SEQUENCE HPDAEARTTY VIKELNDKGI KTEQLQLDTA MWDTAQAKDK MDAWLSGPNA DATA SEQUENCE NKIEVVIANN DcMAMGAVEA LKAHNKSSIP VFGVDALPEA LALVKSGALA DATA SEQUENCE GTVLNDANNQ AKATFDLAKN LADGKGAADG TNWKIDNKVV RVPYVGVDKD DATA SEQUENCE NLAEF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.001 0.000 2.045 2 D CA 0.000 54.003 54.000 0.006 0.000 0.868 2 D CB 0.000 40.806 40.800 0.010 0.000 0.688 3 T N 2.158 116.711 114.554 -0.001 0.000 2.743 3 T HA 0.443 4.793 4.350 0.001 0.000 0.292 3 T C 0.210 174.906 174.700 -0.007 0.000 0.972 3 T CA -0.553 61.540 62.100 -0.012 0.000 0.967 3 T CB 0.589 69.439 68.868 -0.031 0.000 0.926 3 T HN 0.033 nan 8.240 nan 0.000 0.459 4 R N 3.133 123.630 120.500 -0.006 0.000 2.265 4 R HA 0.531 4.872 4.340 0.001 0.000 0.314 4 R C -0.389 175.905 176.300 -0.009 0.000 1.053 4 R CA -0.366 55.735 56.100 0.002 0.000 0.931 4 R CB 0.868 31.172 30.300 0.006 0.000 1.024 4 R HN 0.562 nan 8.270 nan 0.000 0.457 5 I N 1.604 122.172 120.570 -0.003 0.000 2.418 5 I HA 0.279 4.449 4.170 0.001 0.000 0.287 5 I C 0.574 176.699 176.117 0.012 0.000 1.008 5 I CA -0.715 60.574 61.300 -0.018 0.000 1.104 5 I CB 2.161 40.129 38.000 -0.054 0.000 1.264 5 I HN 0.657 nan 8.210 nan 0.000 0.438 6 G N 5.650 114.458 108.800 0.014 0.000 2.353 6 G HA2 0.546 4.506 3.960 0.001 0.000 0.284 6 G HA3 0.546 4.506 3.960 0.001 0.000 0.284 6 G C -0.686 174.249 174.900 0.058 0.000 1.172 6 G CA -0.196 44.926 45.100 0.037 0.000 0.854 6 G HN 0.349 nan 8.290 nan 0.000 0.485 7 V N 1.804 121.774 119.914 0.094 0.000 2.588 7 V HA 0.647 4.767 4.120 0.001 0.000 0.304 7 V C 0.191 176.395 176.094 0.183 0.000 1.042 7 V CA -0.751 61.641 62.300 0.154 0.000 0.877 7 V CB 1.904 33.817 31.823 0.150 0.000 0.996 7 V HN 1.056 nan 8.190 nan 0.000 0.425 8 T N 3.008 117.692 114.554 0.216 0.000 2.829 8 T HA 0.764 5.115 4.350 0.001 0.000 0.280 8 T C -0.801 174.023 174.700 0.206 0.000 0.999 8 T CA -0.663 61.551 62.100 0.190 0.000 0.983 8 T CB 1.530 70.480 68.868 0.137 0.000 0.968 8 T HN 0.282 nan 8.240 nan 0.000 0.446 9 I N 4.472 125.180 120.570 0.230 0.000 2.404 9 I HA 0.224 4.394 4.170 0.001 0.000 0.293 9 I C 1.096 177.324 176.117 0.184 0.000 0.992 9 I CA -1.217 60.197 61.300 0.190 0.000 1.149 9 I CB 1.380 39.502 38.000 0.203 0.000 1.315 9 I HN 0.963 nan 8.210 nan 0.000 0.446 10 Y N 6.501 126.832 120.300 0.051 0.000 2.224 10 Y HA -0.059 4.491 4.550 0.001 0.000 0.289 10 Y C 0.436 176.400 175.900 0.107 0.000 1.146 10 Y CA 0.880 59.021 58.100 0.068 0.000 1.182 10 Y CB 0.057 38.548 38.460 0.052 0.000 0.983 10 Y HN 0.575 nan 8.280 nan 0.000 0.524 11 K N -2.238 117.805 120.400 -0.595 0.000 2.561 11 K HA 0.145 4.466 4.320 0.001 0.000 0.254 11 K C -1.187 175.322 176.600 -0.151 0.000 0.942 11 K CA -0.813 55.253 56.287 -0.368 0.000 0.818 11 K CB 0.252 32.460 32.500 -0.487 0.000 1.306 11 K HN -0.072 nan 8.250 nan 0.000 0.435 12 Y N 1.907 122.101 120.300 -0.176 0.000 2.421 12 Y HA -0.148 4.403 4.550 0.001 0.000 0.292 12 Y C 1.450 177.290 175.900 -0.099 0.000 1.136 12 Y CA 1.847 59.882 58.100 -0.109 0.000 1.255 12 Y CB -0.054 38.369 38.460 -0.061 0.000 0.991 12 Y HN 0.793 nan 8.280 nan 0.000 0.552 13 D N -0.888 119.534 120.400 0.038 0.000 2.328 13 D HA -0.051 4.589 4.640 0.001 0.000 0.226 13 D C -0.228 176.065 176.300 -0.010 0.000 1.066 13 D CA -0.057 53.951 54.000 0.013 0.000 0.861 13 D CB -0.816 39.996 40.800 0.019 0.000 0.912 13 D HN 0.262 nan 8.370 nan 0.000 0.521 14 D N -0.334 120.026 120.400 -0.068 0.000 2.417 14 D HA -0.005 4.636 4.640 0.001 0.000 0.250 14 D C 1.049 177.369 176.300 0.033 0.000 1.166 14 D CA -0.285 53.715 54.000 -0.001 0.000 0.881 14 D CB 1.095 41.881 40.800 -0.024 0.000 1.164 14 D HN 0.021 nan 8.370 nan 0.000 0.467 15 c N 3.837 122.485 118.600 0.079 0.000 2.413 15 c HA -0.156 4.414 4.570 0.001 0.000 0.277 15 c C 2.246 176.386 174.090 0.083 0.000 1.228 15 c CA -0.002 56.372 56.329 0.075 0.000 1.731 15 c CB -1.280 41.290 42.510 0.100 0.000 2.042 15 c HN 0.829 nan 8.230 nan 0.000 0.468 16 F N 1.109 121.048 119.950 -0.018 0.000 2.113 16 F HA -0.046 4.482 4.527 0.001 0.000 0.297 16 F C 2.343 178.135 175.800 -0.014 0.000 1.103 16 F CA 1.535 59.521 58.000 -0.022 0.000 1.248 16 F CB -0.388 38.579 39.000 -0.055 0.000 0.999 16 F HN 0.005 nan 8.300 nan 0.000 0.475 17 M N -0.444 119.122 119.600 -0.058 0.000 2.394 17 M HA -0.108 4.373 4.480 0.001 0.000 0.264 17 M C 2.464 178.639 176.300 -0.210 0.000 1.073 17 M CA 1.094 56.311 55.300 -0.138 0.000 1.111 17 M CB -1.648 30.986 32.600 0.057 0.000 1.401 17 M HN 0.285 nan 8.290 nan 0.000 0.448 18 S N 0.353 115.943 115.700 -0.183 0.000 2.368 18 S HA -0.080 4.390 4.470 0.001 0.000 0.224 18 S C 1.976 176.445 174.600 -0.220 0.000 1.029 18 S CA 1.169 59.245 58.200 -0.207 0.000 0.988 18 S CB -0.045 63.083 63.200 -0.120 0.000 0.838 18 S HN 0.267 nan 8.310 nan 0.000 0.462 19 V N 1.534 121.307 119.914 -0.235 0.000 2.295 19 V HA -0.130 3.991 4.120 0.001 0.000 0.246 19 V C 2.487 178.411 176.094 -0.283 0.000 1.049 19 V CA 1.849 64.005 62.300 -0.240 0.000 1.024 19 V CB -0.825 30.853 31.823 -0.243 0.000 0.648 19 V HN 0.422 nan 8.190 nan 0.000 0.447 20 V N 0.170 119.843 119.914 -0.401 0.000 2.343 20 V HA -0.243 3.878 4.120 0.001 0.000 0.247 20 V C 2.673 178.664 176.094 -0.172 0.000 1.051 20 V CA 2.192 64.319 62.300 -0.288 0.000 1.036 20 V CB -0.872 30.793 31.823 -0.264 0.000 0.654 20 V HN 0.477 nan 8.190 nan 0.000 0.451 21 R N 0.851 121.242 120.500 -0.182 0.000 2.083 21 R HA -0.206 4.135 4.340 0.001 0.000 0.237 21 R C 2.305 178.495 176.300 -0.183 0.000 1.137 21 R CA 2.050 58.034 56.100 -0.194 0.000 0.951 21 R CB -0.352 29.711 30.300 -0.395 0.000 0.851 21 R HN 0.498 nan 8.270 nan 0.000 0.434 22 K N -0.219 120.069 120.400 -0.187 0.000 2.097 22 K HA -0.048 4.273 4.320 0.001 0.000 0.205 22 K C 2.135 178.656 176.600 -0.132 0.000 1.050 22 K CA 1.339 57.540 56.287 -0.143 0.000 0.938 22 K CB -0.144 32.282 32.500 -0.123 0.000 0.718 22 K HN 0.229 nan 8.250 nan 0.000 0.442 23 A N 1.408 124.144 122.820 -0.140 0.000 1.898 23 A HA -0.122 4.198 4.320 0.001 0.000 0.216 23 A C 2.107 179.594 177.584 -0.162 0.000 1.181 23 A CA 1.167 53.124 52.037 -0.133 0.000 0.620 23 A CB -0.536 18.391 19.000 -0.122 0.000 0.819 23 A HN 0.159 nan 8.150 nan 0.000 0.442 24 I N -0.326 120.146 120.570 -0.165 0.000 2.226 24 I HA -0.272 3.899 4.170 0.001 0.000 0.245 24 I C 2.484 178.468 176.117 -0.222 0.000 1.100 24 I CA 1.635 62.824 61.300 -0.185 0.000 1.374 24 I CB -0.439 37.477 38.000 -0.141 0.000 1.057 24 I HN 0.446 nan 8.210 nan 0.000 0.413 25 E N 0.168 120.273 120.200 -0.158 0.000 2.110 25 E HA -0.297 4.053 4.350 0.001 0.000 0.193 25 E C 2.085 178.579 176.600 -0.176 0.000 0.988 25 E CA 1.087 57.404 56.400 -0.139 0.000 0.804 25 E CB -0.100 29.548 29.700 -0.086 0.000 0.745 25 E HN 0.367 nan 8.360 nan 0.000 0.458 26 Q N 1.362 121.060 119.800 -0.170 0.000 2.084 26 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 26 Q C 1.409 177.267 176.000 -0.236 0.000 0.978 26 Q CA 1.746 57.452 55.803 -0.162 0.000 0.844 26 Q CB -0.023 28.640 28.738 -0.125 0.000 0.898 26 Q HN 0.155 nan 8.270 nan 0.000 0.426 27 D N -0.143 120.052 120.400 -0.342 0.000 2.144 27 D HA -0.113 4.527 4.640 0.001 0.000 0.199 27 D C 1.568 177.370 176.300 -0.829 0.000 0.984 27 D CA 1.419 55.099 54.000 -0.535 0.000 0.834 27 D CB -0.425 40.006 40.800 -0.616 0.000 0.955 27 D HN 0.429 nan 8.370 nan 0.000 0.465 28 A N 0.970 123.291 122.820 -0.832 0.000 2.070 28 A HA -0.204 4.116 4.320 0.001 0.000 0.220 28 A C 1.991 179.440 177.584 -0.225 0.000 1.159 28 A CA 1.156 52.853 52.037 -0.567 0.000 0.656 28 A CB -0.386 18.484 19.000 -0.217 0.000 0.800 28 A HN 0.160 nan 8.150 nan 0.000 0.453 29 K N -0.337 119.943 120.400 -0.200 0.000 2.097 29 K HA -0.068 4.252 4.320 0.001 0.000 0.206 29 K C 2.079 178.633 176.600 -0.077 0.000 1.049 29 K CA 1.091 57.315 56.287 -0.106 0.000 0.933 29 K CB -0.268 32.175 32.500 -0.095 0.000 0.717 29 K HN 0.453 nan 8.250 nan 0.000 0.442 30 A N 0.985 123.743 122.820 -0.103 0.000 2.168 30 A HA 0.078 4.398 4.320 0.001 0.000 0.215 30 A C 1.189 178.781 177.584 0.015 0.000 1.152 30 A CA 0.964 52.975 52.037 -0.044 0.000 0.716 30 A CB -0.026 18.944 19.000 -0.050 0.000 0.794 30 A HN 0.229 nan 8.150 nan 0.000 0.465 31 A N 0.381 123.228 122.820 0.045 0.000 2.801 31 A HA 0.584 4.904 4.320 0.001 0.000 0.344 31 A C -1.408 176.223 177.584 0.078 0.000 1.322 31 A CA -1.321 50.790 52.037 0.122 0.000 0.913 31 A CB 0.329 19.521 19.000 0.320 0.000 1.140 31 A HN 0.165 nan 8.150 nan 0.000 0.487 32 P HA -0.198 nan 4.420 nan 0.000 0.220 32 P C 0.610 177.930 177.300 0.032 0.000 1.144 32 P CA 1.432 64.548 63.100 0.027 0.000 0.800 32 P CB 0.117 31.826 31.700 0.015 0.000 0.772 33 D N -1.029 119.394 120.400 0.039 0.000 2.349 33 D HA -0.001 4.639 4.640 0.001 0.000 0.224 33 D C 0.387 176.708 176.300 0.035 0.000 1.029 33 D CA 0.196 54.213 54.000 0.029 0.000 0.879 33 D CB -0.154 40.658 40.800 0.019 0.000 0.906 33 D HN 0.042 nan 8.370 nan 0.000 0.528 34 V N 0.504 120.457 119.914 0.066 0.000 2.555 34 V HA 0.282 4.402 4.120 0.001 0.000 0.302 34 V C -0.413 175.730 176.094 0.081 0.000 1.038 34 V CA -0.836 61.511 62.300 0.078 0.000 0.887 34 V CB 2.000 33.913 31.823 0.150 0.000 0.991 34 V HN -0.043 nan 8.190 nan 0.000 0.434 35 Q N 4.078 123.914 119.800 0.059 0.000 2.333 35 Q HA 0.593 4.933 4.340 0.001 0.000 0.268 35 Q C -1.246 174.792 176.000 0.063 0.000 1.007 35 Q CA -0.456 55.379 55.803 0.054 0.000 0.810 35 Q CB 2.421 31.179 28.738 0.033 0.000 1.264 35 Q HN 0.600 nan 8.270 nan 0.000 0.452 36 L N 3.337 124.607 121.223 0.077 0.000 2.305 36 L HA 0.312 4.653 4.340 0.001 0.000 0.281 36 L C -0.644 176.261 176.870 0.060 0.000 1.085 36 L CA -0.756 54.131 54.840 0.077 0.000 0.813 36 L CB 0.523 42.637 42.059 0.092 0.000 1.157 36 L HN 0.391 nan 8.230 nan 0.000 0.436 37 L N 4.967 126.224 121.223 0.057 0.000 2.287 37 L HA 0.354 4.695 4.340 0.001 0.000 0.280 37 L C 0.016 176.931 176.870 0.075 0.000 1.055 37 L CA 0.146 55.018 54.840 0.054 0.000 0.863 37 L CB 0.827 42.911 42.059 0.041 0.000 1.245 37 L HN 0.490 nan 8.230 nan 0.000 0.432 38 M N 2.612 122.268 119.600 0.092 0.000 2.180 38 M HA 0.323 4.804 4.480 0.001 0.000 0.358 38 M C -0.483 175.898 176.300 0.135 0.000 1.233 38 M CA -0.128 55.260 55.300 0.146 0.000 1.114 38 M CB 0.843 33.556 32.600 0.189 0.000 1.594 38 M HN 0.395 nan 8.290 nan 0.000 0.467 39 N N 1.301 120.099 118.700 0.164 0.000 2.295 39 N HA 0.276 5.017 4.740 0.001 0.000 0.293 39 N C -1.376 174.194 175.510 0.100 0.000 1.040 39 N CA -0.659 52.438 53.050 0.078 0.000 0.840 39 N CB 1.635 40.164 38.487 0.070 0.000 1.468 39 N HN 0.427 nan 8.380 nan 0.000 0.478 40 D N 0.317 120.606 120.400 -0.187 0.000 2.347 40 D HA 0.231 4.871 4.640 0.001 0.000 0.235 40 D C -0.024 176.224 176.300 -0.087 0.000 1.149 40 D CA -0.078 53.763 54.000 -0.265 0.000 0.850 40 D CB 0.781 41.102 40.800 -0.798 0.000 1.061 40 D HN 0.355 nan 8.370 nan 0.000 0.487 41 S N 2.624 118.336 115.700 0.020 0.000 2.603 41 S HA -0.059 4.411 4.470 0.001 0.000 0.220 41 S C 0.578 175.190 174.600 0.020 0.000 0.967 41 S CA -0.027 58.195 58.200 0.036 0.000 0.920 41 S CB -0.211 63.046 63.200 0.095 0.000 0.773 41 S HN 0.678 nan 8.310 nan 0.000 0.529 42 Q N 0.917 120.705 119.800 -0.019 0.000 2.481 42 Q HA -0.235 4.106 4.340 0.001 0.000 0.272 42 Q C -0.080 175.930 176.000 0.017 0.000 1.157 42 Q CA 0.399 56.188 55.803 -0.023 0.000 0.935 42 Q CB -1.944 26.777 28.738 -0.028 0.000 1.338 42 Q HN 0.481 nan 8.270 nan 0.000 0.494 43 N N 0.311 119.037 118.700 0.043 0.000 2.735 43 N HA -0.164 4.576 4.740 0.001 0.000 0.248 43 N C -1.691 173.903 175.510 0.141 0.000 1.083 43 N CA 1.679 54.816 53.050 0.145 0.000 0.703 43 N CB -0.301 38.260 38.487 0.125 0.000 1.005 43 N HN 0.577 nan 8.380 nan 0.000 0.550 44 D N -0.279 120.189 120.400 0.114 0.000 2.602 44 D HA 0.232 4.872 4.640 0.001 0.000 0.245 44 D C 0.811 177.162 176.300 0.085 0.000 1.325 44 D CA -0.387 53.664 54.000 0.086 0.000 0.952 44 D CB 1.326 42.159 40.800 0.055 0.000 1.317 44 D HN 0.143 nan 8.370 nan 0.000 0.577 45 Q N 1.931 121.781 119.800 0.084 0.000 2.170 45 Q HA -0.117 4.224 4.340 0.001 0.000 0.203 45 Q C 1.602 177.637 176.000 0.058 0.000 0.976 45 Q CA 1.800 57.649 55.803 0.076 0.000 0.858 45 Q CB -0.040 28.737 28.738 0.064 0.000 0.907 45 Q HN 0.401 nan 8.270 nan 0.000 0.433 46 S N -0.573 115.155 115.700 0.047 0.000 2.368 46 S HA -0.159 4.311 4.470 0.001 0.000 0.225 46 S C 1.658 176.278 174.600 0.035 0.000 1.030 46 S CA 1.411 59.633 58.200 0.036 0.000 0.999 46 S CB -0.091 63.126 63.200 0.028 0.000 0.844 46 S HN 0.436 nan 8.310 nan 0.000 0.459 47 K N 0.509 120.931 120.400 0.037 0.000 2.057 47 K HA -0.132 4.189 4.320 0.001 0.000 0.207 47 K C 2.504 179.127 176.600 0.038 0.000 1.049 47 K CA 1.508 57.813 56.287 0.030 0.000 0.931 47 K CB -0.263 32.252 32.500 0.025 0.000 0.714 47 K HN 0.508 nan 8.250 nan 0.000 0.440 48 Q N 0.998 120.830 119.800 0.054 0.000 2.084 48 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 48 Q C 1.657 177.692 176.000 0.058 0.000 0.978 48 Q CA 1.491 57.333 55.803 0.066 0.000 0.844 48 Q CB 0.084 28.877 28.738 0.091 0.000 0.898 48 Q HN 0.238 nan 8.270 nan 0.000 0.426 49 N N 0.940 119.672 118.700 0.053 0.000 2.120 49 N HA -0.146 4.594 4.740 0.001 0.000 0.188 49 N C 1.217 176.748 175.510 0.035 0.000 1.024 49 N CA 1.577 54.654 53.050 0.046 0.000 0.852 49 N CB -0.379 38.131 38.487 0.040 0.000 1.003 49 N HN 0.327 nan 8.380 nan 0.000 0.424 50 D N 0.927 121.344 120.400 0.029 0.000 2.144 50 D HA -0.104 4.537 4.640 0.001 0.000 0.199 50 D C 1.945 178.258 176.300 0.023 0.000 0.984 50 D CA 0.788 54.801 54.000 0.022 0.000 0.834 50 D CB -0.270 40.541 40.800 0.017 0.000 0.955 50 D HN 0.388 nan 8.370 nan 0.000 0.465 51 Q N -0.035 119.781 119.800 0.027 0.000 2.135 51 Q HA -0.094 4.246 4.340 0.001 0.000 0.204 51 Q C 2.385 178.404 176.000 0.032 0.000 0.981 51 Q CA 0.802 56.622 55.803 0.028 0.000 0.856 51 Q CB -0.032 28.727 28.738 0.034 0.000 0.902 51 Q HN 0.355 nan 8.270 nan 0.000 0.425 52 I N 0.804 121.397 120.570 0.038 0.000 2.252 52 I HA -0.266 3.904 4.170 0.001 0.000 0.245 52 I C 1.592 177.725 176.117 0.026 0.000 1.102 52 I CA 0.919 62.240 61.300 0.036 0.000 1.385 52 I CB -0.242 37.784 38.000 0.043 0.000 1.064 52 I HN 0.146 nan 8.210 nan 0.000 0.414 53 D N 0.598 121.012 120.400 0.023 0.000 2.123 53 D HA -0.154 4.487 4.640 0.001 0.000 0.196 53 D C 2.366 178.676 176.300 0.015 0.000 0.992 53 D CA 1.230 55.240 54.000 0.017 0.000 0.833 53 D CB -0.346 40.462 40.800 0.015 0.000 0.954 53 D HN 0.138 nan 8.370 nan 0.000 0.455 54 V N 0.971 120.895 119.914 0.016 0.000 2.343 54 V HA -0.209 3.912 4.120 0.001 0.000 0.247 54 V C 2.668 178.771 176.094 0.016 0.000 1.051 54 V CA 1.082 63.390 62.300 0.014 0.000 1.036 54 V CB -0.453 31.378 31.823 0.013 0.000 0.654 54 V HN 0.189 nan 8.190 nan 0.000 0.451 55 L N -0.781 120.454 121.223 0.020 0.000 2.012 55 L HA -0.212 4.128 4.340 0.001 0.000 0.210 55 L C 2.407 179.287 176.870 0.017 0.000 1.073 55 L CA 1.602 56.454 54.840 0.021 0.000 0.748 55 L CB -0.540 41.535 42.059 0.026 0.000 0.891 55 L HN 0.295 nan 8.230 nan 0.000 0.431 56 L N -0.593 120.640 121.223 0.017 0.000 2.083 56 L HA -0.176 4.165 4.340 0.001 0.000 0.209 56 L C 2.803 179.680 176.870 0.013 0.000 1.083 56 L CA 1.053 55.901 54.840 0.015 0.000 0.752 56 L CB -0.675 41.393 42.059 0.015 0.000 0.899 56 L HN 0.240 nan 8.230 nan 0.000 0.433 57 A N -0.195 122.632 122.820 0.012 0.000 2.015 57 A HA -0.166 4.155 4.320 0.001 0.000 0.219 57 A C 2.149 179.739 177.584 0.009 0.000 1.163 57 A CA 1.268 53.311 52.037 0.010 0.000 0.646 57 A CB -0.261 18.745 19.000 0.009 0.000 0.806 57 A HN 0.310 nan 8.150 nan 0.000 0.448 58 K N -1.149 119.257 120.400 0.011 0.000 2.487 58 K HA 0.199 4.520 4.320 0.001 0.000 0.192 58 K C 0.872 177.477 176.600 0.009 0.000 1.027 58 K CA 0.431 56.724 56.287 0.010 0.000 1.054 58 K CB -0.111 32.396 32.500 0.012 0.000 0.824 58 K HN 0.631 nan 8.250 nan 0.000 0.510 59 G N 1.927 110.733 108.800 0.009 0.000 2.160 59 G HA2 -0.249 3.711 3.960 0.001 0.000 0.244 59 G HA3 -0.249 3.711 3.960 0.001 0.000 0.244 59 G C 0.232 175.136 174.900 0.007 0.000 1.022 59 G CA 0.190 45.295 45.100 0.008 0.000 0.741 59 G HN 0.243 nan 8.290 nan 0.000 0.508 60 V N -2.370 117.548 119.914 0.008 0.000 2.901 60 V HA 0.410 4.531 4.120 0.001 0.000 0.307 60 V C 1.393 177.486 176.094 -0.001 0.000 1.084 60 V CA 0.960 63.262 62.300 0.003 0.000 1.184 60 V CB 0.965 32.791 31.823 0.005 0.000 0.941 60 V HN 0.300 nan 8.190 nan 0.000 0.493 61 K N 2.795 123.187 120.400 -0.012 0.000 2.379 61 K HA 0.546 4.867 4.320 0.001 0.000 0.194 61 K C 0.472 177.056 176.600 -0.027 0.000 1.031 61 K CA 0.910 57.186 56.287 -0.018 0.000 1.037 61 K CB 0.713 33.196 32.500 -0.029 0.000 0.824 61 K HN 1.000 nan 8.250 nan 0.000 0.516 62 A N 0.839 123.638 122.820 -0.035 0.000 2.612 62 A HA 0.631 4.951 4.320 0.001 0.000 0.293 62 A C -1.709 175.852 177.584 -0.038 0.000 1.075 62 A CA -0.776 51.233 52.037 -0.047 0.000 0.680 62 A CB 1.146 20.088 19.000 -0.096 0.000 1.279 62 A HN 0.059 nan 8.150 nan 0.000 0.411 63 L N 0.689 121.887 121.223 -0.041 0.000 2.346 63 L HA 0.776 5.117 4.340 0.001 0.000 0.276 63 L C 0.213 177.049 176.870 -0.056 0.000 1.006 63 L CA -0.715 54.103 54.840 -0.037 0.000 0.817 63 L CB 2.172 44.205 42.059 -0.044 0.000 1.272 63 L HN 0.901 nan 8.230 nan 0.000 0.421 64 A N 4.782 127.605 122.820 0.004 0.000 2.285 64 A HA 0.756 5.077 4.320 0.001 0.000 0.310 64 A C -0.820 176.959 177.584 0.326 0.000 1.266 64 A CA -0.391 51.698 52.037 0.086 0.000 0.832 64 A CB 0.492 19.457 19.000 -0.057 0.000 1.163 64 A HN 0.449 nan 8.150 nan 0.000 0.499 65 I N 2.861 123.600 120.570 0.281 0.000 2.418 65 I HA 0.273 4.444 4.170 0.001 0.000 0.287 65 I C -0.123 176.012 176.117 0.030 0.000 1.008 65 I CA -0.382 61.008 61.300 0.151 0.000 1.104 65 I CB 1.549 39.530 38.000 -0.031 0.000 1.264 65 I HN 0.792 nan 8.210 nan 0.000 0.438 66 N N 7.778 126.321 118.700 -0.260 0.000 2.589 66 N HA 0.324 5.064 4.740 0.001 0.000 0.232 66 N C -0.646 174.839 175.510 -0.041 0.000 1.015 66 N CA -0.495 52.284 53.050 -0.453 0.000 0.931 66 N CB 0.897 38.923 38.487 -0.768 0.000 1.150 66 N HN 0.495 nan 8.380 nan 0.000 0.512 67 L N 2.760 124.006 121.223 0.038 0.000 2.483 67 L HA -0.009 4.332 4.340 0.001 0.000 0.276 67 L C 1.860 178.755 176.870 0.042 0.000 1.213 67 L CA -0.373 54.512 54.840 0.075 0.000 0.843 67 L CB 1.018 43.101 42.059 0.040 0.000 1.107 67 L HN 0.342 nan 8.230 nan 0.000 0.487 68 V N -0.125 119.852 119.914 0.105 0.000 2.302 68 V HA -0.113 4.008 4.120 0.001 0.000 0.243 68 V C 0.585 176.691 176.094 0.020 0.000 1.036 68 V CA 1.412 63.789 62.300 0.127 0.000 1.020 68 V CB -0.283 31.656 31.823 0.193 0.000 0.657 68 V HN 0.816 nan 8.190 nan 0.000 0.453 69 D N -0.354 120.060 120.400 0.023 0.000 2.349 69 D HA 0.245 4.886 4.640 0.001 0.000 0.232 69 D C -1.879 174.389 176.300 -0.054 0.000 1.071 69 D CA -2.463 51.532 54.000 -0.008 0.000 0.832 69 D CB 1.982 42.789 40.800 0.012 0.000 1.086 69 D HN 0.016 nan 8.370 nan 0.000 0.504 70 P HA -0.108 nan 4.420 nan 0.000 0.218 70 P C 0.899 178.105 177.300 -0.157 0.000 1.148 70 P CA 1.097 64.096 63.100 -0.168 0.000 0.822 70 P CB 0.198 31.776 31.700 -0.204 0.000 0.784 71 A N -0.224 122.534 122.820 -0.103 0.000 2.172 71 A HA 0.077 4.397 4.320 0.001 0.000 0.216 71 A C 2.083 179.624 177.584 -0.072 0.000 1.154 71 A CA 1.378 53.363 52.037 -0.086 0.000 0.701 71 A CB -1.239 17.728 19.000 -0.055 0.000 0.789 71 A HN 0.209 nan 8.150 nan 0.000 0.465 72 A N -0.650 122.136 122.820 -0.056 0.000 2.238 72 A HA 0.485 4.806 4.320 0.001 0.000 0.208 72 A C 2.077 179.649 177.584 -0.021 0.000 1.177 72 A CA 1.020 53.045 52.037 -0.020 0.000 0.804 72 A CB -0.636 18.374 19.000 0.017 0.000 0.823 72 A HN 0.813 nan 8.150 nan 0.000 0.482 73 A N 0.090 122.835 122.820 -0.126 0.000 1.908 73 A HA 0.018 4.338 4.320 0.001 0.000 0.218 73 A C 2.339 179.903 177.584 -0.033 0.000 1.181 73 A CA 1.980 53.880 52.037 -0.229 0.000 0.627 73 A CB -1.250 17.386 19.000 -0.606 0.000 0.818 73 A HN 0.708 nan 8.150 nan 0.000 0.445 74 G N -0.480 108.291 108.800 -0.049 0.000 2.446 74 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 74 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 74 G C 1.782 176.693 174.900 0.018 0.000 1.168 74 G CA 2.270 47.364 45.100 -0.010 0.000 0.771 74 G HN 0.720 nan 8.290 nan 0.000 0.551 75 T N -0.654 113.912 114.554 0.020 0.000 2.788 75 T HA -0.093 4.258 4.350 0.001 0.000 0.268 75 T C 2.285 177.016 174.700 0.053 0.000 1.044 75 T CA 1.435 63.551 62.100 0.026 0.000 1.139 75 T CB -0.502 68.380 68.868 0.023 0.000 0.867 75 T HN 0.023 nan 8.240 nan 0.000 0.454 76 V N 1.429 121.412 119.914 0.114 0.000 2.358 76 V HA -0.047 4.074 4.120 0.001 0.000 0.246 76 V C 2.682 178.860 176.094 0.140 0.000 1.047 76 V CA 1.391 63.788 62.300 0.162 0.000 1.035 76 V CB -0.660 31.347 31.823 0.307 0.000 0.658 76 V HN 0.479 nan 8.190 nan 0.000 0.452 77 I N -0.133 120.549 120.570 0.186 0.000 2.208 77 I HA -0.213 3.958 4.170 0.001 0.000 0.245 77 I C 2.610 178.632 176.117 -0.159 0.000 1.097 77 I CA 1.346 62.685 61.300 0.065 0.000 1.363 77 I CB -0.334 37.736 38.000 0.117 0.000 1.051 77 I HN 0.321 nan 8.210 nan 0.000 0.413 78 E N 0.922 121.066 120.200 -0.094 0.000 2.150 78 E HA -0.175 4.175 4.350 0.001 0.000 0.193 78 E C 2.069 178.608 176.600 -0.102 0.000 0.985 78 E CA 0.966 57.291 56.400 -0.124 0.000 0.814 78 E CB -0.182 29.477 29.700 -0.067 0.000 0.752 78 E HN 0.507 nan 8.360 nan 0.000 0.466 79 K N 0.791 121.160 120.400 -0.051 0.000 2.002 79 K HA -0.068 4.253 4.320 0.001 0.000 0.209 79 K C 2.218 178.792 176.600 -0.043 0.000 1.048 79 K CA 1.312 57.581 56.287 -0.029 0.000 0.930 79 K CB -0.203 32.299 32.500 0.004 0.000 0.714 79 K HN 0.055 nan 8.250 nan 0.000 0.438 80 A N 1.665 124.455 122.820 -0.050 0.000 1.908 80 A HA -0.201 4.119 4.320 0.001 0.000 0.218 80 A C 2.123 179.665 177.584 -0.069 0.000 1.181 80 A CA 1.467 53.494 52.037 -0.017 0.000 0.627 80 A CB -0.508 18.531 19.000 0.066 0.000 0.818 80 A HN 0.222 nan 8.150 nan 0.000 0.445 81 R N -0.611 119.703 120.500 -0.310 0.000 2.120 81 R HA -0.130 4.211 4.340 0.001 0.000 0.234 81 R C 2.209 178.455 176.300 -0.091 0.000 1.123 81 R CA 1.294 57.193 56.100 -0.336 0.000 0.975 81 R CB -0.618 29.374 30.300 -0.514 0.000 0.866 81 R HN 0.509 nan 8.270 nan 0.000 0.446 82 G N -0.100 108.658 108.800 -0.071 0.000 2.462 82 G HA2 -0.220 3.740 3.960 0.001 0.000 0.220 82 G HA3 -0.220 3.740 3.960 0.001 0.000 0.220 82 G C 1.137 176.038 174.900 0.001 0.000 1.121 82 G CA 0.374 45.458 45.100 -0.027 0.000 0.758 82 G HN 0.327 nan 8.290 nan 0.000 0.559 83 Q N -0.306 119.503 119.800 0.014 0.000 2.247 83 Q HA 0.102 4.443 4.340 0.001 0.000 0.211 83 Q C 0.612 176.648 176.000 0.059 0.000 0.861 83 Q CA -0.315 55.506 55.803 0.031 0.000 0.949 83 Q CB 0.262 29.016 28.738 0.028 0.000 1.115 83 Q HN 0.389 nan 8.270 nan 0.000 0.507 84 N N 0.978 119.731 118.700 0.089 0.000 2.727 84 N HA -0.148 4.592 4.740 0.001 0.000 0.249 84 N C -0.647 174.966 175.510 0.171 0.000 1.048 84 N CA 0.762 53.909 53.050 0.162 0.000 0.714 84 N CB -1.242 37.313 38.487 0.113 0.000 0.959 84 N HN 0.225 nan 8.380 nan 0.000 0.544 85 V N -1.752 118.270 119.914 0.180 0.000 2.532 85 V HA 0.809 4.929 4.120 0.001 0.000 0.295 85 V C -1.972 174.232 176.094 0.184 0.000 1.041 85 V CA -1.842 60.536 62.300 0.129 0.000 0.926 85 V CB 1.849 33.715 31.823 0.071 0.000 0.992 85 V HN 0.014 nan 8.190 nan 0.000 0.457 86 P HA 0.334 nan 4.420 nan 0.000 0.274 86 P C -0.859 176.474 177.300 0.055 0.000 1.231 86 P CA -0.158 62.971 63.100 0.049 0.000 0.790 86 P CB 1.471 33.165 31.700 -0.010 0.000 0.951 87 V N 2.988 122.945 119.914 0.071 0.000 2.525 87 V HA 0.185 4.306 4.120 0.001 0.000 0.299 87 V C 0.061 176.117 176.094 -0.062 0.000 1.034 87 V CA -0.730 61.525 62.300 -0.075 0.000 0.863 87 V CB 2.208 33.907 31.823 -0.208 0.000 0.999 87 V HN 0.229 nan 8.190 nan 0.000 0.423 88 V N 5.698 125.554 119.914 -0.097 0.000 2.304 88 V HA 0.424 4.544 4.120 0.001 0.000 0.269 88 V C -0.174 175.952 176.094 0.052 0.000 1.036 88 V CA -0.390 61.919 62.300 0.015 0.000 0.840 88 V CB 0.498 32.279 31.823 -0.069 0.000 1.036 88 V HN 0.624 nan 8.190 nan 0.000 0.466 89 F N 5.700 125.828 119.950 0.297 0.000 2.459 89 F HA 0.582 5.110 4.527 0.001 0.000 0.346 89 F C 0.149 176.190 175.800 0.403 0.000 1.128 89 F CA -0.173 58.046 58.000 0.364 0.000 1.268 89 F CB 0.688 39.910 39.000 0.369 0.000 1.161 89 F HN 0.538 nan 8.300 nan 0.000 0.583 90 F N 1.305 121.430 119.950 0.292 0.000 2.591 90 F HA 0.372 4.900 4.527 0.001 0.000 0.309 90 F C 0.167 176.092 175.800 0.208 0.000 1.098 90 F CA -1.549 56.471 58.000 0.034 0.000 0.937 90 F CB 1.017 39.969 39.000 -0.081 0.000 1.250 90 F HN 0.643 nan 8.300 nan 0.000 0.447 91 N N 1.009 119.850 118.700 0.235 0.000 2.631 91 N HA -0.255 4.485 4.740 0.001 0.000 0.218 91 N C -0.823 174.814 175.510 0.211 0.000 0.972 91 N CA 1.850 55.044 53.050 0.240 0.000 1.918 91 N CB -0.708 37.884 38.487 0.174 0.000 0.895 91 N HN 0.849 nan 8.380 nan 0.000 0.540 92 K N 1.989 122.450 120.400 0.102 0.000 2.334 92 K HA 0.220 4.541 4.320 0.001 0.000 0.265 92 K C -0.556 175.944 176.600 -0.168 0.000 1.039 92 K CA -0.286 55.896 56.287 -0.174 0.000 0.920 92 K CB 1.640 33.969 32.500 -0.285 0.000 1.160 92 K HN 0.216 nan 8.250 nan 0.000 0.451 93 E N 4.604 124.559 120.200 -0.409 0.000 2.223 93 E HA 0.146 4.497 4.350 0.001 0.000 0.282 93 E C -2.260 173.985 176.600 -0.591 0.000 1.046 93 E CA -1.973 53.881 56.400 -0.910 0.000 0.857 93 E CB 0.695 29.863 29.700 -0.887 0.000 1.055 93 E HN 0.194 nan 8.360 nan 0.000 0.409 94 P HA -0.020 nan 4.420 nan 0.000 0.272 94 P C -0.789 176.310 177.300 -0.335 0.000 1.240 94 P CA -0.370 62.449 63.100 -0.468 0.000 0.791 94 P CB 0.717 32.066 31.700 -0.584 0.000 0.978 95 S N 0.826 116.383 115.700 -0.239 0.000 2.576 95 S HA 0.068 4.539 4.470 0.001 0.000 0.272 95 S C 1.341 175.860 174.600 -0.136 0.000 1.352 95 S CA -0.233 57.870 58.200 -0.161 0.000 1.021 95 S CB 0.548 63.677 63.200 -0.117 0.000 0.887 95 S HN 0.334 nan 8.310 nan 0.000 0.542 96 R N 1.376 121.818 120.500 -0.096 0.000 2.091 96 R HA -0.089 4.251 4.340 0.001 0.000 0.238 96 R C 2.507 178.776 176.300 -0.053 0.000 1.136 96 R CA 2.121 58.182 56.100 -0.065 0.000 0.959 96 R CB -1.085 29.189 30.300 -0.044 0.000 0.856 96 R HN 0.681 nan 8.270 nan 0.000 0.437 97 K N -0.454 119.915 120.400 -0.051 0.000 2.063 97 K HA -0.025 4.296 4.320 0.001 0.000 0.208 97 K C 2.061 178.640 176.600 -0.036 0.000 1.048 97 K CA 1.341 57.606 56.287 -0.037 0.000 0.928 97 K CB -0.844 31.635 32.500 -0.035 0.000 0.713 97 K HN 0.477 nan 8.250 nan 0.000 0.442 98 A N 0.874 123.657 122.820 -0.062 0.000 1.883 98 A HA -0.022 4.298 4.320 0.001 0.000 0.217 98 A C 2.396 179.966 177.584 -0.022 0.000 1.186 98 A CA 1.926 53.925 52.037 -0.063 0.000 0.624 98 A CB -0.647 18.269 19.000 -0.140 0.000 0.822 98 A HN 0.479 nan 8.150 nan 0.000 0.444 99 L N -0.500 120.696 121.223 -0.044 0.000 2.042 99 L HA -0.200 4.140 4.340 0.001 0.000 0.210 99 L C 1.694 178.568 176.870 0.006 0.000 1.076 99 L CA 1.516 56.358 54.840 0.002 0.000 0.749 99 L CB -0.635 41.412 42.059 -0.019 0.000 0.893 99 L HN 0.318 nan 8.230 nan 0.000 0.432 100 D N -0.831 119.563 120.400 -0.009 0.000 2.371 100 D HA -0.090 4.551 4.640 0.001 0.000 0.221 100 D C 2.230 178.545 176.300 0.025 0.000 0.986 100 D CA 1.121 55.117 54.000 -0.007 0.000 0.899 100 D CB 0.106 40.898 40.800 -0.013 0.000 0.902 100 D HN 0.322 nan 8.370 nan 0.000 0.530 101 S N -1.095 114.635 115.700 0.051 0.000 2.522 101 S HA -0.094 4.377 4.470 0.001 0.000 0.227 101 S C 0.544 175.244 174.600 0.168 0.000 0.986 101 S CA -0.156 58.090 58.200 0.076 0.000 0.929 101 S CB -0.136 63.094 63.200 0.051 0.000 0.769 101 S HN 0.382 nan 8.310 nan 0.000 0.529 102 Y N 0.413 120.714 120.300 0.003 0.000 2.362 102 Y HA 0.320 4.870 4.550 0.001 0.000 0.326 102 Y C -0.643 175.246 175.900 -0.018 0.000 1.083 102 Y CA -1.047 57.060 58.100 0.012 0.000 1.073 102 Y CB 1.326 39.816 38.460 0.049 0.000 1.211 102 Y HN -0.080 nan 8.280 nan 0.000 0.433 103 D N 3.549 123.872 120.400 -0.129 0.000 2.310 103 D HA -0.081 4.560 4.640 0.001 0.000 0.212 103 D C 0.679 176.732 176.300 -0.411 0.000 0.965 103 D CA 1.289 55.151 54.000 -0.229 0.000 0.879 103 D CB 0.368 41.096 40.800 -0.119 0.000 0.921 103 D HN 0.564 nan 8.370 nan 0.000 0.510 104 K N 0.058 119.979 120.400 -0.799 0.000 2.410 104 K HA 0.341 4.662 4.320 0.001 0.000 0.200 104 K C 0.169 176.590 176.600 -0.298 0.000 1.023 104 K CA -0.217 55.735 56.287 -0.558 0.000 1.149 104 K CB 1.161 33.249 32.500 -0.686 0.000 0.859 104 K HN -0.060 nan 8.250 nan 0.000 0.514 105 A N 0.965 123.616 122.820 -0.282 0.000 2.290 105 A HA 0.587 4.907 4.320 0.001 0.000 0.310 105 A C -1.101 176.404 177.584 -0.132 0.000 1.202 105 A CA -0.362 51.724 52.037 0.081 0.000 0.837 105 A CB 0.235 19.429 19.000 0.324 0.000 1.139 105 A HN 0.166 nan 8.150 nan 0.000 0.509 106 Y N -0.221 120.184 120.300 0.176 0.000 2.634 106 Y HA 0.606 5.157 4.550 0.001 0.000 0.340 106 Y C -0.830 175.261 175.900 0.318 0.000 1.058 106 Y CA -0.584 57.615 58.100 0.166 0.000 1.081 106 Y CB 2.101 40.588 38.460 0.045 0.000 1.295 106 Y HN 0.692 nan 8.280 nan 0.000 0.487 107 Y N 0.390 120.857 120.300 0.278 0.000 2.457 107 Y HA 0.713 5.263 4.550 0.001 0.000 0.343 107 Y C -1.867 174.116 175.900 0.138 0.000 0.994 107 Y CA -1.301 56.934 58.100 0.226 0.000 1.031 107 Y CB 1.527 40.082 38.460 0.158 0.000 1.246 107 Y HN 0.353 nan 8.280 nan 0.000 0.449 108 V N 6.463 125.925 119.914 -0.754 0.000 2.448 108 V HA 0.904 5.025 4.120 0.001 0.000 0.295 108 V C 0.073 175.594 176.094 -0.956 0.000 1.025 108 V CA 0.410 62.312 62.300 -0.663 0.000 0.859 108 V CB 0.805 32.383 31.823 -0.408 0.000 0.988 108 V HN 1.074 nan 8.190 nan 0.000 0.431 109 G N 3.674 112.142 108.800 -0.554 0.000 2.818 109 G HA2 0.653 4.614 3.960 0.001 0.000 0.109 109 G HA3 0.653 4.614 3.960 0.001 0.000 0.109 109 G C -0.336 174.541 174.900 -0.040 0.000 1.206 109 G CA 0.485 45.468 45.100 -0.195 0.000 1.243 109 G HN 0.908 nan 8.290 nan 0.000 0.609 110 T N -1.919 112.690 114.554 0.092 0.000 2.841 110 T HA 0.555 4.906 4.350 0.001 0.000 0.296 110 T C -1.871 172.921 174.700 0.154 0.000 1.166 110 T CA -0.262 61.847 62.100 0.015 0.000 1.007 110 T CB 2.330 71.088 68.868 -0.182 0.000 1.253 110 T HN 0.410 nan 8.240 nan 0.000 0.511 111 D N 0.611 121.108 120.400 0.163 0.000 2.422 111 D HA 0.372 5.013 4.640 0.001 0.000 0.227 111 D C 1.173 177.613 176.300 0.232 0.000 1.190 111 D CA -0.136 53.961 54.000 0.161 0.000 0.905 111 D CB 0.440 41.307 40.800 0.111 0.000 1.034 111 D HN 0.470 nan 8.370 nan 0.000 0.507 112 S N 3.664 119.473 115.700 0.182 0.000 2.374 112 S HA -0.260 4.210 4.470 0.001 0.000 0.227 112 S C 1.777 176.367 174.600 -0.017 0.000 1.037 112 S CA 1.540 59.835 58.200 0.158 0.000 1.024 112 S CB -0.159 63.124 63.200 0.138 0.000 0.861 112 S HN 0.744 nan 8.310 nan 0.000 0.456 113 K N 1.719 122.038 120.400 -0.135 0.000 2.147 113 K HA -0.108 4.213 4.320 0.001 0.000 0.205 113 K C 1.977 178.380 176.600 -0.329 0.000 1.049 113 K CA 1.597 57.632 56.287 -0.421 0.000 0.936 113 K CB -0.285 31.612 32.500 -1.004 0.000 0.722 113 K HN 0.460 nan 8.250 nan 0.000 0.446 114 E N 1.824 121.923 120.200 -0.169 0.000 2.118 114 E HA -0.232 4.118 4.350 0.001 0.000 0.195 114 E C 1.922 178.400 176.600 -0.202 0.000 0.992 114 E CA 1.884 58.228 56.400 -0.095 0.000 0.804 114 E CB -0.045 29.709 29.700 0.090 0.000 0.741 114 E HN 0.558 nan 8.360 nan 0.000 0.458 115 S N -0.438 114.971 115.700 -0.484 0.000 2.383 115 S HA -0.064 4.406 4.470 0.001 0.000 0.227 115 S C 2.151 176.547 174.600 -0.340 0.000 1.026 115 S CA 0.946 58.695 58.200 -0.752 0.000 0.981 115 S CB -0.659 61.656 63.200 -1.475 0.000 0.818 115 S HN 0.388 nan 8.310 nan 0.000 0.472 116 G N 2.287 110.961 108.800 -0.210 0.000 2.402 116 G HA2 -0.033 3.927 3.960 0.001 0.000 0.216 116 G HA3 -0.033 3.927 3.960 0.001 0.000 0.216 116 G C 1.398 176.266 174.900 -0.054 0.000 1.162 116 G CA 0.899 45.953 45.100 -0.076 0.000 0.777 116 G HN 0.460 nan 8.290 nan 0.000 0.539 117 I N 1.060 121.597 120.570 -0.056 0.000 2.179 117 I HA -0.102 4.069 4.170 0.001 0.000 0.242 117 I C 2.816 178.905 176.117 -0.048 0.000 1.088 117 I CA 0.967 62.250 61.300 -0.029 0.000 1.357 117 I CB -0.971 37.007 38.000 -0.036 0.000 1.051 117 I HN 0.176 nan 8.210 nan 0.000 0.409 118 I N 0.316 120.846 120.570 -0.066 0.000 2.179 118 I HA -0.339 3.831 4.170 0.001 0.000 0.242 118 I C 2.742 178.826 176.117 -0.055 0.000 1.088 118 I CA 1.361 62.635 61.300 -0.043 0.000 1.357 118 I CB -0.400 37.577 38.000 -0.039 0.000 1.051 118 I HN 0.346 nan 8.210 nan 0.000 0.409 119 Q N 0.808 120.552 119.800 -0.094 0.000 2.084 119 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 119 Q C 2.245 178.145 176.000 -0.167 0.000 0.978 119 Q CA 1.874 57.612 55.803 -0.108 0.000 0.844 119 Q CB -0.277 28.393 28.738 -0.113 0.000 0.898 119 Q HN 0.583 nan 8.270 nan 0.000 0.426 120 G N 0.528 109.239 108.800 -0.148 0.000 2.418 120 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 120 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 120 G C 0.971 175.796 174.900 -0.125 0.000 1.158 120 G CA 1.035 46.033 45.100 -0.170 0.000 0.771 120 G HN 0.361 nan 8.290 nan 0.000 0.545 121 D N 0.010 120.372 120.400 -0.063 0.000 2.144 121 D HA -0.059 4.582 4.640 0.001 0.000 0.200 121 D C 2.397 178.711 176.300 0.024 0.000 0.978 121 D CA 0.336 54.329 54.000 -0.012 0.000 0.833 121 D CB -0.197 40.610 40.800 0.011 0.000 0.961 121 D HN 0.188 nan 8.370 nan 0.000 0.470 122 L N 0.936 122.169 121.223 0.017 0.000 2.017 122 L HA -0.092 4.248 4.340 0.001 0.000 0.208 122 L C 2.216 179.141 176.870 0.092 0.000 1.073 122 L CA 1.270 56.181 54.840 0.118 0.000 0.745 122 L CB -0.533 41.587 42.059 0.102 0.000 0.894 122 L HN -0.007 nan 8.230 nan 0.000 0.432 123 I N -0.895 119.511 120.570 -0.273 0.000 2.226 123 I HA -0.308 3.862 4.170 0.001 0.000 0.245 123 I C 2.555 178.685 176.117 0.023 0.000 1.100 123 I CA 1.152 62.189 61.300 -0.438 0.000 1.374 123 I CB -0.646 36.918 38.000 -0.728 0.000 1.057 123 I HN 0.309 nan 8.210 nan 0.000 0.413 124 A N 0.796 123.620 122.820 0.005 0.000 1.908 124 A HA -0.285 4.036 4.320 0.001 0.000 0.218 124 A C 2.408 180.106 177.584 0.190 0.000 1.181 124 A CA 2.097 54.192 52.037 0.097 0.000 0.627 124 A CB -0.576 18.445 19.000 0.034 0.000 0.818 124 A HN 0.374 nan 8.150 nan 0.000 0.445 125 K N -1.195 119.308 120.400 0.170 0.000 2.026 125 K HA -0.204 4.116 4.320 0.001 0.000 0.208 125 K C 2.002 178.675 176.600 0.122 0.000 1.048 125 K CA 1.613 57.978 56.287 0.131 0.000 0.929 125 K CB -0.370 32.203 32.500 0.121 0.000 0.713 125 K HN 0.716 nan 8.250 nan 0.000 0.439 126 H N -1.128 118.053 119.070 0.186 0.000 2.389 126 H HA -0.183 4.374 4.556 0.001 0.000 0.299 126 H C 1.913 177.231 175.328 -0.016 0.000 1.081 126 H CA 1.373 57.519 56.048 0.163 0.000 1.345 126 H CB -0.165 29.933 29.762 0.561 0.000 1.393 126 H HN 0.519 nan 8.280 nan 0.000 0.520 127 W N 1.999 123.398 121.300 0.163 0.000 2.355 127 W HA -0.201 4.460 4.660 0.001 0.000 0.309 127 W C 2.386 178.867 176.519 -0.064 0.000 1.206 127 W CA 1.632 59.038 57.345 0.102 0.000 1.284 127 W CB -0.201 29.366 29.460 0.178 0.000 1.145 127 W HN 0.116 nan 8.180 nan 0.000 0.502 128 A N 0.816 123.680 122.820 0.073 0.000 1.972 128 A HA -0.050 4.271 4.320 0.001 0.000 0.219 128 A C 2.058 179.523 177.584 -0.199 0.000 1.169 128 A CA 2.302 54.293 52.037 -0.076 0.000 0.635 128 A CB -1.172 17.843 19.000 0.026 0.000 0.810 128 A HN 0.328 nan 8.150 nan 0.000 0.446 129 A N -1.099 121.586 122.820 -0.225 0.000 2.169 129 A HA 0.102 4.423 4.320 0.001 0.000 0.212 129 A C 0.793 178.134 177.584 -0.405 0.000 1.153 129 A CA 0.350 52.222 52.037 -0.274 0.000 0.756 129 A CB -0.065 18.778 19.000 -0.261 0.000 0.813 129 A HN 0.462 nan 8.150 nan 0.000 0.471 130 N N 0.425 118.756 118.700 -0.614 0.000 2.765 130 N HA 0.102 4.843 4.740 0.001 0.000 0.277 130 N C -0.224 174.825 175.510 -0.769 0.000 1.750 130 N CA -0.217 52.321 53.050 -0.853 0.000 0.827 130 N CB 0.994 38.413 38.487 -1.780 0.000 1.200 130 N HN 0.249 nan 8.380 nan 0.000 0.494 131 Q N -0.128 119.354 119.800 -0.531 0.000 2.436 131 Q HA 0.013 4.354 4.340 0.001 0.000 0.209 131 Q C 1.775 177.571 176.000 -0.340 0.000 0.965 131 Q CA 0.392 55.883 55.803 -0.520 0.000 0.910 131 Q CB 0.024 28.536 28.738 -0.375 0.000 0.980 131 Q HN 0.572 nan 8.270 nan 0.000 0.491 132 G N -0.457 108.201 108.800 -0.237 0.000 2.501 132 G HA2 -0.207 3.754 3.960 0.001 0.000 0.220 132 G HA3 -0.207 3.754 3.960 0.001 0.000 0.220 132 G C 0.698 175.665 174.900 0.111 0.000 1.114 132 G CA 0.159 45.224 45.100 -0.058 0.000 0.757 132 G HN 0.332 nan 8.290 nan 0.000 0.559 133 W N 0.627 121.838 121.300 -0.149 0.000 2.465 133 W HA 0.161 4.821 4.660 0.001 0.000 0.268 133 W C 0.502 177.028 176.519 0.012 0.000 1.242 133 W CA -0.376 56.953 57.345 -0.027 0.000 1.248 133 W CB -0.374 29.136 29.460 0.084 0.000 1.118 133 W HN 0.134 nan 8.180 nan 0.000 0.587 134 D N 0.838 121.234 120.400 -0.007 0.000 2.551 134 D HA 0.070 4.710 4.640 0.001 0.000 0.223 134 D C 1.526 177.908 176.300 0.137 0.000 1.144 134 D CA 0.188 54.267 54.000 0.131 0.000 1.025 134 D CB -0.177 40.592 40.800 -0.052 0.000 1.085 134 D HN 0.002 nan 8.370 nan 0.000 0.506 135 L N 1.954 123.284 121.223 0.177 0.000 2.042 135 L HA -0.212 4.128 4.340 0.001 0.000 0.210 135 L C 1.985 178.908 176.870 0.089 0.000 1.076 135 L CA 1.072 55.982 54.840 0.117 0.000 0.749 135 L CB -0.431 41.694 42.059 0.110 0.000 0.893 135 L HN 0.357 nan 8.230 nan 0.000 0.432 136 N N -1.103 117.658 118.700 0.102 0.000 2.270 136 N HA -0.097 4.644 4.740 0.001 0.000 0.198 136 N C 0.532 176.087 175.510 0.075 0.000 1.117 136 N CA 0.270 53.365 53.050 0.075 0.000 0.845 136 N CB 0.258 38.784 38.487 0.065 0.000 0.980 136 N HN -0.079 nan 8.380 nan 0.000 0.486 137 K N 0.827 121.279 120.400 0.086 0.000 3.071 137 K HA -0.147 4.173 4.320 0.001 0.000 0.262 137 K C 0.030 176.678 176.600 0.080 0.000 0.977 137 K CA 1.247 57.575 56.287 0.069 0.000 0.721 137 K CB -2.428 30.094 32.500 0.037 0.000 1.293 137 K HN 0.829 nan 8.250 nan 0.000 0.475 138 D N -1.641 118.827 120.400 0.113 0.000 2.369 138 D HA 0.210 4.851 4.640 0.001 0.000 0.211 138 D C 1.338 177.718 176.300 0.132 0.000 1.077 138 D CA 0.827 54.887 54.000 0.101 0.000 0.842 138 D CB -0.068 40.781 40.800 0.082 0.000 0.947 138 D HN 0.912 nan 8.370 nan 0.000 0.509 139 G N 0.178 109.097 108.800 0.199 0.000 2.189 139 G HA2 -0.307 3.653 3.960 0.001 0.000 0.267 139 G HA3 -0.307 3.653 3.960 0.001 0.000 0.267 139 G C 0.048 175.134 174.900 0.310 0.000 0.975 139 G CA 0.448 45.705 45.100 0.261 0.000 0.644 139 G HN 0.507 nan 8.290 nan 0.000 0.537 140 Q N -0.547 119.400 119.800 0.245 0.000 2.306 140 Q HA 0.670 5.011 4.340 0.001 0.000 0.265 140 Q C 0.085 176.091 176.000 0.011 0.000 1.022 140 Q CA -0.948 54.908 55.803 0.088 0.000 0.853 140 Q CB 1.937 30.702 28.738 0.045 0.000 1.327 140 Q HN 0.370 nan 8.270 nan 0.000 0.449 141 I N 2.571 122.947 120.570 -0.323 0.000 2.322 141 I HA 0.055 4.226 4.170 0.001 0.000 0.292 141 I C -0.264 175.826 176.117 -0.045 0.000 1.060 141 I CA -0.370 60.673 61.300 -0.428 0.000 1.309 141 I CB 0.650 38.224 38.000 -0.711 0.000 1.415 141 I HN 0.388 nan 8.210 nan 0.000 0.492 142 Q N 6.818 126.633 119.800 0.025 0.000 2.344 142 Q HA 0.354 4.694 4.340 0.001 0.000 0.253 142 Q C -0.760 175.247 176.000 0.012 0.000 1.050 142 Q CA 0.020 55.817 55.803 -0.010 0.000 0.912 142 Q CB 0.540 29.267 28.738 -0.018 0.000 1.258 142 Q HN 0.495 nan 8.270 nan 0.000 0.443 143 F N 0.779 120.642 119.950 -0.145 0.000 2.579 143 F HA 0.865 5.392 4.527 0.001 0.000 0.324 143 F C -0.676 175.003 175.800 -0.200 0.000 1.058 143 F CA -1.652 56.259 58.000 -0.149 0.000 0.944 143 F CB 0.808 39.716 39.000 -0.153 0.000 1.245 143 F HN 0.181 nan 8.300 nan 0.000 0.477 144 V N 1.332 121.202 119.914 -0.072 0.000 2.715 144 V HA 0.795 4.915 4.120 0.001 0.000 0.310 144 V C -1.497 174.669 176.094 0.120 0.000 1.054 144 V CA -1.021 61.117 62.300 -0.269 0.000 0.928 144 V CB 1.558 33.096 31.823 -0.475 0.000 1.007 144 V HN 1.128 nan 8.190 nan 0.000 0.437 145 L N 3.924 125.197 121.223 0.083 0.000 2.409 145 L HA 0.647 4.988 4.340 0.001 0.000 0.272 145 L C -1.275 175.757 176.870 0.270 0.000 0.980 145 L CA -0.622 54.354 54.840 0.228 0.000 0.826 145 L CB 1.770 43.993 42.059 0.273 0.000 1.268 145 L HN 0.770 nan 8.230 nan 0.000 0.407 146 L N 5.471 126.836 121.223 0.237 0.000 2.262 146 L HA 0.460 4.801 4.340 0.001 0.000 0.288 146 L C -0.126 176.762 176.870 0.031 0.000 1.035 146 L CA -0.213 54.727 54.840 0.166 0.000 0.820 146 L CB 1.199 43.331 42.059 0.121 0.000 1.204 146 L HN 0.541 nan 8.230 nan 0.000 0.424 147 K N 1.751 122.130 120.400 -0.035 0.000 2.118 147 K HA 0.555 4.876 4.320 0.001 0.000 0.267 147 K C 0.531 176.881 176.600 -0.416 0.000 0.991 147 K CA -0.438 55.748 56.287 -0.170 0.000 0.916 147 K CB 1.452 33.878 32.500 -0.122 0.000 1.041 147 K HN 0.601 nan 8.250 nan 0.000 0.455 148 G N 1.649 109.964 108.800 -0.807 0.000 2.486 148 G HA2 0.024 3.985 3.960 0.001 0.000 0.272 148 G HA3 0.024 3.985 3.960 0.001 0.000 0.272 148 G C -0.818 173.420 174.900 -1.104 0.000 1.426 148 G CA -0.461 43.556 45.100 -1.805 0.000 1.058 148 G HN 0.730 nan 8.290 nan 0.000 0.531 149 E N 1.188 120.686 120.200 -1.170 0.000 2.480 149 E HA 0.110 4.460 4.350 0.001 0.000 0.258 149 E C -2.114 174.382 176.600 -0.173 0.000 0.984 149 E CA -0.952 55.222 56.400 -0.376 0.000 0.930 149 E CB 0.537 30.226 29.700 -0.017 0.000 0.936 149 E HN 0.097 nan 8.360 nan 0.000 0.466 150 P HA -0.064 nan 4.420 nan 0.000 0.264 150 P C 0.709 178.011 177.300 0.004 0.000 1.183 150 P CA 0.921 63.989 63.100 -0.053 0.000 0.763 150 P CB 0.644 32.317 31.700 -0.045 0.000 0.807 151 G N 1.327 110.140 108.800 0.021 0.000 2.234 151 G HA2 -0.259 3.701 3.960 0.001 0.000 0.260 151 G HA3 -0.259 3.701 3.960 0.001 0.000 0.260 151 G C 0.360 175.307 174.900 0.080 0.000 0.987 151 G CA -0.084 45.035 45.100 0.032 0.000 0.625 151 G HN 0.774 nan 8.290 nan 0.000 0.532 152 H N 2.457 121.545 119.070 0.030 0.000 2.848 152 H HA 0.291 4.848 4.556 0.001 0.000 0.317 152 H C -1.023 174.367 175.328 0.103 0.000 1.046 152 H CA -0.899 55.209 56.048 0.100 0.000 1.470 152 H CB 1.406 31.329 29.762 0.268 0.000 1.483 152 H HN 0.090 nan 8.280 nan 0.000 0.548 153 P HA -0.150 nan 4.420 nan 0.000 0.216 153 P C 0.978 178.458 177.300 0.299 0.000 1.150 153 P CA 1.192 64.392 63.100 0.166 0.000 0.843 153 P CB 0.479 32.191 31.700 0.021 0.000 0.787 154 D N -0.907 119.827 120.400 0.556 0.000 2.117 154 D HA -0.082 4.558 4.640 0.001 0.000 0.198 154 D C 2.015 178.508 176.300 0.321 0.000 0.982 154 D CA 1.444 55.674 54.000 0.384 0.000 0.828 154 D CB -0.662 40.333 40.800 0.324 0.000 0.967 154 D HN 0.055 nan 8.370 nan 0.000 0.464 155 A N 1.419 124.444 122.820 0.342 0.000 1.902 155 A HA -0.175 4.145 4.320 0.001 0.000 0.217 155 A C 2.059 179.678 177.584 0.058 0.000 1.181 155 A CA 1.267 53.343 52.037 0.064 0.000 0.623 155 A CB -0.254 18.618 19.000 -0.213 0.000 0.818 155 A HN 0.031 nan 8.150 nan 0.000 0.443 156 E N 0.002 120.263 120.200 0.103 0.000 2.047 156 E HA -0.093 4.258 4.350 0.001 0.000 0.191 156 E C 2.347 179.008 176.600 0.102 0.000 0.987 156 E CA 1.295 57.738 56.400 0.072 0.000 0.799 156 E CB -0.683 29.060 29.700 0.072 0.000 0.752 156 E HN 0.563 nan 8.360 nan 0.000 0.449 157 A N 1.457 124.369 122.820 0.154 0.000 1.898 157 A HA -0.139 4.182 4.320 0.001 0.000 0.216 157 A C 2.199 179.912 177.584 0.215 0.000 1.181 157 A CA 1.230 53.411 52.037 0.240 0.000 0.620 157 A CB -0.386 18.712 19.000 0.163 0.000 0.819 157 A HN 0.089 nan 8.150 nan 0.000 0.442 158 R N -0.868 119.697 120.500 0.109 0.000 2.096 158 R HA -0.070 4.271 4.340 0.001 0.000 0.235 158 R C 2.202 178.516 176.300 0.024 0.000 1.127 158 R CA 1.774 57.901 56.100 0.046 0.000 0.968 158 R CB -0.608 29.708 30.300 0.026 0.000 0.861 158 R HN 0.510 nan 8.270 nan 0.000 0.440 159 T N -0.033 114.533 114.554 0.019 0.000 2.737 159 T HA -0.099 4.252 4.350 0.001 0.000 0.265 159 T C 1.834 176.503 174.700 -0.051 0.000 1.038 159 T CA 1.731 63.818 62.100 -0.020 0.000 1.144 159 T CB -0.210 68.649 68.868 -0.016 0.000 0.866 159 T HN 0.277 nan 8.240 nan 0.000 0.434 160 T N 0.831 115.358 114.554 -0.046 0.000 2.737 160 T HA -0.057 4.294 4.350 0.001 0.000 0.265 160 T C 1.614 176.162 174.700 -0.253 0.000 1.038 160 T CA 1.225 63.219 62.100 -0.175 0.000 1.144 160 T CB -0.426 68.288 68.868 -0.256 0.000 0.866 160 T HN 0.432 nan 8.240 nan 0.000 0.434 161 Y N 0.151 120.406 120.300 -0.075 0.000 2.475 161 Y HA 0.156 4.706 4.550 0.001 0.000 0.289 161 Y C 2.362 178.189 175.900 -0.121 0.000 1.121 161 Y CA -0.120 57.930 58.100 -0.084 0.000 1.257 161 Y CB -0.354 38.066 38.460 -0.066 0.000 1.026 161 Y HN 0.003 nan 8.280 nan 0.000 0.555 162 V N 0.100 119.994 119.914 -0.033 0.000 2.343 162 V HA -0.245 3.875 4.120 0.001 0.000 0.247 162 V C 1.915 177.878 176.094 -0.218 0.000 1.051 162 V CA 1.771 63.987 62.300 -0.139 0.000 1.036 162 V CB -0.355 31.355 31.823 -0.188 0.000 0.654 162 V HN 0.312 nan 8.190 nan 0.000 0.451 163 I N 0.066 120.486 120.570 -0.251 0.000 2.333 163 I HA -0.133 4.038 4.170 0.001 0.000 0.246 163 I C 2.387 178.386 176.117 -0.197 0.000 1.106 163 I CA 1.800 62.925 61.300 -0.290 0.000 1.411 163 I CB -1.457 36.375 38.000 -0.280 0.000 1.082 163 I HN 0.384 nan 8.210 nan 0.000 0.420 164 K N 1.061 121.354 120.400 -0.177 0.000 2.063 164 K HA -0.266 4.055 4.320 0.001 0.000 0.208 164 K C 2.090 178.638 176.600 -0.086 0.000 1.048 164 K CA 1.867 58.065 56.287 -0.148 0.000 0.928 164 K CB 0.060 32.425 32.500 -0.227 0.000 0.713 164 K HN 0.066 nan 8.250 nan 0.000 0.442 165 E N 0.817 120.982 120.200 -0.058 0.000 2.072 165 E HA -0.136 4.215 4.350 0.001 0.000 0.191 165 E C 1.922 178.477 176.600 -0.075 0.000 0.985 165 E CA 1.209 57.587 56.400 -0.036 0.000 0.801 165 E CB -0.214 29.475 29.700 -0.018 0.000 0.750 165 E HN 0.342 nan 8.360 nan 0.000 0.452 166 L N 0.584 121.729 121.223 -0.131 0.000 1.989 166 L HA -0.240 4.100 4.340 0.001 0.000 0.211 166 L C 2.156 178.954 176.870 -0.119 0.000 1.071 166 L CA 1.521 56.267 54.840 -0.156 0.000 0.749 166 L CB -0.612 41.294 42.059 -0.254 0.000 0.890 166 L HN 0.197 nan 8.230 nan 0.000 0.431 167 N N -0.190 118.440 118.700 -0.117 0.000 2.120 167 N HA -0.183 4.557 4.740 0.001 0.000 0.188 167 N C 1.468 176.947 175.510 -0.053 0.000 1.024 167 N CA 1.373 54.373 53.050 -0.083 0.000 0.852 167 N CB -0.488 37.950 38.487 -0.082 0.000 1.003 167 N HN 0.289 nan 8.380 nan 0.000 0.424 168 D N 0.688 121.061 120.400 -0.046 0.000 2.178 168 D HA -0.069 4.571 4.640 0.001 0.000 0.201 168 D C 1.266 177.557 176.300 -0.015 0.000 0.980 168 D CA 0.867 54.853 54.000 -0.024 0.000 0.842 168 D CB 0.004 40.797 40.800 -0.012 0.000 0.948 168 D HN 0.141 nan 8.370 nan 0.000 0.472 169 K N -0.238 120.150 120.400 -0.020 0.000 2.487 169 K HA 0.150 4.471 4.320 0.001 0.000 0.192 169 K C 0.967 177.568 176.600 0.002 0.000 1.027 169 K CA 0.414 56.698 56.287 -0.006 0.000 1.054 169 K CB 0.505 33.002 32.500 -0.006 0.000 0.824 169 K HN 0.179 nan 8.250 nan 0.000 0.510 170 G N 1.819 110.615 108.800 -0.007 0.000 2.142 170 G HA2 -0.228 3.733 3.960 0.001 0.000 0.225 170 G HA3 -0.228 3.733 3.960 0.001 0.000 0.225 170 G C -0.056 174.850 174.900 0.011 0.000 1.015 170 G CA -0.272 44.831 45.100 0.005 0.000 0.716 170 G HN 0.284 nan 8.290 nan 0.000 0.508 171 I N 0.783 121.336 120.570 -0.029 0.000 2.390 171 I HA 0.297 4.467 4.170 0.001 0.000 0.283 171 I C 0.626 176.678 176.117 -0.108 0.000 1.016 171 I CA -0.801 60.459 61.300 -0.068 0.000 1.151 171 I CB 1.283 39.185 38.000 -0.163 0.000 1.293 171 I HN -0.035 nan 8.210 nan 0.000 0.458 172 K N 4.101 124.462 120.400 -0.064 0.000 2.319 172 K HA 0.378 4.699 4.320 0.001 0.000 0.265 172 K C 0.130 176.672 176.600 -0.097 0.000 1.000 172 K CA -0.070 56.182 56.287 -0.058 0.000 0.943 172 K CB 0.862 33.353 32.500 -0.015 0.000 0.950 172 K HN 0.660 nan 8.250 nan 0.000 0.485 173 T N -1.440 113.085 114.554 -0.049 0.000 2.900 173 T HA 0.340 4.691 4.350 0.001 0.000 0.295 173 T C -1.021 173.733 174.700 0.090 0.000 1.044 173 T CA -1.018 61.096 62.100 0.022 0.000 0.995 173 T CB 1.846 70.723 68.868 0.016 0.000 1.072 173 T HN 0.594 nan 8.240 nan 0.000 0.473 174 E N 1.499 121.752 120.200 0.089 0.000 2.216 174 E HA 0.218 4.569 4.350 0.001 0.000 0.260 174 E C -0.792 175.572 176.600 -0.394 0.000 0.880 174 E CA -0.554 55.801 56.400 -0.076 0.000 0.765 174 E CB 1.594 31.238 29.700 -0.094 0.000 1.174 174 E HN 0.720 nan 8.360 nan 0.000 0.417 175 Q N 5.770 125.239 119.800 -0.552 0.000 2.324 175 Q HA 0.113 4.454 4.340 0.001 0.000 0.257 175 Q C 0.281 175.860 176.000 -0.702 0.000 1.080 175 Q CA -0.069 55.065 55.803 -1.116 0.000 0.907 175 Q CB 0.649 29.023 28.738 -0.607 0.000 1.274 175 Q HN 0.796 nan 8.270 nan 0.000 0.434 176 L N 2.195 122.969 121.223 -0.749 0.000 2.162 176 L HA 0.009 4.349 4.340 0.001 0.000 0.205 176 L C 0.608 177.135 176.870 -0.572 0.000 1.086 176 L CA 0.758 55.286 54.840 -0.520 0.000 0.778 176 L CB 0.099 41.893 42.059 -0.443 0.000 0.928 176 L HN 0.607 nan 8.230 nan 0.000 0.446 177 Q N -0.334 119.011 119.800 -0.759 0.000 2.418 177 Q HA 0.581 4.922 4.340 0.001 0.000 0.282 177 Q C -1.400 174.195 176.000 -0.674 0.000 1.044 177 Q CA -0.335 54.953 55.803 -0.858 0.000 0.813 177 Q CB 3.462 31.113 28.738 -1.812 0.000 1.428 177 Q HN 0.029 nan 8.270 nan 0.000 0.402 178 L N 1.278 122.302 121.223 -0.332 0.000 2.543 178 L HA 0.598 4.938 4.340 0.001 0.000 0.265 178 L C -1.997 174.951 176.870 0.130 0.000 0.945 178 L CA -0.267 54.537 54.840 -0.061 0.000 0.869 178 L CB 1.944 43.973 42.059 -0.050 0.000 1.294 178 L HN 0.575 nan 8.230 nan 0.000 0.405 179 D N 1.362 121.932 120.400 0.283 0.000 2.609 179 D HA 0.285 4.926 4.640 0.001 0.000 0.239 179 D C -1.279 175.075 176.300 0.089 0.000 1.229 179 D CA -0.069 54.046 54.000 0.192 0.000 0.808 179 D CB 2.821 43.777 40.800 0.261 0.000 1.448 179 D HN 0.420 nan 8.370 nan 0.000 0.433 180 T N 0.138 114.688 114.554 -0.006 0.000 2.907 180 T HA 0.583 4.934 4.350 0.001 0.000 0.298 180 T C 0.357 175.000 174.700 -0.095 0.000 1.017 180 T CA 0.221 62.267 62.100 -0.090 0.000 1.118 180 T CB 0.669 69.459 68.868 -0.130 0.000 0.948 180 T HN 0.353 nan 8.240 nan 0.000 0.531 181 A N 5.155 127.897 122.820 -0.129 0.000 2.589 181 A HA 0.398 4.718 4.320 0.001 0.000 0.283 181 A C 1.056 178.583 177.584 -0.096 0.000 1.187 181 A CA -0.263 51.712 52.037 -0.103 0.000 0.957 181 A CB -0.108 18.838 19.000 -0.089 0.000 1.175 181 A HN 0.864 nan 8.150 nan 0.000 0.532 182 M N -2.449 117.033 119.600 -0.197 0.000 2.576 182 M HA -0.260 4.221 4.480 0.001 0.000 0.200 182 M C 0.020 176.324 176.300 0.007 0.000 0.487 182 M CA 1.143 56.334 55.300 -0.182 0.000 0.553 182 M CB -2.751 29.836 32.600 -0.022 0.000 2.042 182 M HN 0.947 nan 8.290 nan 0.000 0.758 183 W N -2.139 119.176 121.300 0.025 0.000 2.303 183 W HA -0.223 4.438 4.660 0.001 0.000 0.267 183 W C -0.062 176.489 176.519 0.052 0.000 1.054 183 W CA 0.595 57.962 57.345 0.037 0.000 0.501 183 W CB -1.581 27.923 29.460 0.073 0.000 2.076 183 W HN 0.362 nan 8.180 nan 0.000 1.317 184 D N -0.572 119.953 120.400 0.208 0.000 2.248 184 D HA 0.314 4.955 4.640 0.001 0.000 0.246 184 D C 1.094 177.444 176.300 0.083 0.000 1.027 184 D CA -0.121 53.965 54.000 0.144 0.000 0.853 184 D CB 1.591 42.456 40.800 0.109 0.000 1.243 184 D HN -0.262 nan 8.370 nan 0.000 0.462 185 T N 0.920 115.517 114.554 0.072 0.000 2.708 185 T HA -0.125 4.226 4.350 0.001 0.000 0.266 185 T C 1.795 176.504 174.700 0.015 0.000 1.037 185 T CA 1.661 63.786 62.100 0.043 0.000 1.146 185 T CB 0.009 68.902 68.868 0.042 0.000 0.865 185 T HN 0.520 nan 8.240 nan 0.000 0.435 186 A N 1.359 124.187 122.820 0.013 0.000 1.877 186 A HA -0.153 4.167 4.320 0.001 0.000 0.216 186 A C 2.296 179.863 177.584 -0.028 0.000 1.186 186 A CA 1.495 53.528 52.037 -0.005 0.000 0.620 186 A CB -0.676 18.325 19.000 0.001 0.000 0.822 186 A HN 0.541 nan 8.150 nan 0.000 0.443 187 Q N -0.700 119.085 119.800 -0.026 0.000 2.124 187 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 187 Q C 2.414 178.353 176.000 -0.102 0.000 0.977 187 Q CA 1.335 57.103 55.803 -0.058 0.000 0.850 187 Q CB -0.371 28.341 28.738 -0.044 0.000 0.901 187 Q HN 0.693 nan 8.270 nan 0.000 0.429 188 A N 1.478 124.251 122.820 -0.077 0.000 1.898 188 A HA -0.215 4.106 4.320 0.001 0.000 0.216 188 A C 2.009 179.513 177.584 -0.134 0.000 1.181 188 A CA 1.527 53.499 52.037 -0.109 0.000 0.620 188 A CB -0.414 18.563 19.000 -0.039 0.000 0.819 188 A HN 0.211 nan 8.150 nan 0.000 0.442 189 K N -0.428 119.924 120.400 -0.080 0.000 2.032 189 K HA -0.234 4.086 4.320 0.001 0.000 0.209 189 K C 1.342 177.879 176.600 -0.106 0.000 1.048 189 K CA 1.941 58.187 56.287 -0.068 0.000 0.927 189 K CB -0.237 32.243 32.500 -0.033 0.000 0.712 189 K HN 0.373 nan 8.250 nan 0.000 0.441 190 D N 0.405 120.734 120.400 -0.119 0.000 2.144 190 D HA -0.118 4.523 4.640 0.001 0.000 0.200 190 D C 1.880 178.034 176.300 -0.243 0.000 0.978 190 D CA 0.887 54.807 54.000 -0.133 0.000 0.833 190 D CB 0.038 40.775 40.800 -0.104 0.000 0.961 190 D HN 0.098 nan 8.370 nan 0.000 0.470 191 K N 0.270 120.449 120.400 -0.368 0.000 2.025 191 K HA -0.058 4.263 4.320 0.001 0.000 0.207 191 K C 2.043 178.058 176.600 -0.975 0.000 1.049 191 K CA 0.510 56.365 56.287 -0.721 0.000 0.933 191 K CB -0.562 31.432 32.500 -0.843 0.000 0.714 191 K HN 0.166 nan 8.250 nan 0.000 0.438 192 M N 1.935 121.159 119.600 -0.626 0.000 2.108 192 M HA -0.170 4.311 4.480 0.001 0.000 0.261 192 M C 1.633 177.829 176.300 -0.174 0.000 1.066 192 M CA 1.674 56.784 55.300 -0.316 0.000 1.107 192 M CB -0.448 32.091 32.600 -0.102 0.000 1.356 192 M HN 0.056 nan 8.290 nan 0.000 0.406 193 D N -0.330 119.983 120.400 -0.144 0.000 2.097 193 D HA -0.124 4.516 4.640 0.001 0.000 0.195 193 D C 1.865 178.134 176.300 -0.052 0.000 0.989 193 D CA 1.713 55.699 54.000 -0.023 0.000 0.827 193 D CB -0.143 40.688 40.800 0.052 0.000 0.966 193 D HN 0.440 nan 8.370 nan 0.000 0.456 194 A N 0.646 123.389 122.820 -0.129 0.000 1.892 194 A HA -0.205 4.116 4.320 0.001 0.000 0.218 194 A C 2.201 179.809 177.584 0.040 0.000 1.188 194 A CA 1.546 53.536 52.037 -0.079 0.000 0.631 194 A CB -1.321 17.582 19.000 -0.162 0.000 0.822 194 A HN 0.378 nan 8.150 nan 0.000 0.447 195 W N -0.165 121.089 121.300 -0.075 0.000 2.363 195 W HA -0.041 4.620 4.660 0.001 0.000 0.296 195 W C 1.950 178.386 176.519 -0.139 0.000 1.212 195 W CA 0.725 58.014 57.345 -0.094 0.000 1.260 195 W CB -1.261 28.147 29.460 -0.088 0.000 1.131 195 W HN 0.276 nan 8.180 nan 0.000 0.530 196 L N -0.013 121.198 121.223 -0.021 0.000 2.376 196 L HA -0.088 4.253 4.340 0.001 0.000 0.219 196 L C 1.790 178.510 176.870 -0.250 0.000 1.133 196 L CA 0.881 55.547 54.840 -0.290 0.000 0.816 196 L CB -0.541 41.039 42.059 -0.798 0.000 0.933 196 L HN -0.203 nan 8.230 nan 0.000 0.449 197 S N -0.841 114.816 115.700 -0.072 0.000 2.540 197 S HA 0.210 4.681 4.470 0.001 0.000 0.218 197 S C 0.879 175.512 174.600 0.054 0.000 0.977 197 S CA 0.001 58.239 58.200 0.063 0.000 0.918 197 S CB 0.501 63.774 63.200 0.122 0.000 0.806 197 S HN 0.422 nan 8.310 nan 0.000 0.496 198 G N 2.055 110.884 108.800 0.048 0.000 2.522 198 G HA2 0.430 4.391 3.960 0.001 0.000 0.304 198 G HA3 0.430 4.391 3.960 0.001 0.000 0.304 198 G C -2.009 172.905 174.900 0.024 0.000 1.210 198 G CA -1.445 43.683 45.100 0.047 0.000 0.960 198 G HN -0.024 nan 8.290 nan 0.000 0.497 199 P HA -0.082 nan 4.420 nan 0.000 0.218 199 P C 0.811 178.107 177.300 -0.007 0.000 1.148 199 P CA 1.200 64.303 63.100 0.004 0.000 0.822 199 P CB 0.140 31.840 31.700 -0.001 0.000 0.784 200 N N -1.466 117.222 118.700 -0.020 0.000 2.321 200 N HA 0.254 4.995 4.740 0.001 0.000 0.242 200 N C 1.193 176.678 175.510 -0.041 0.000 1.141 200 N CA -0.109 52.918 53.050 -0.037 0.000 0.864 200 N CB 0.140 38.588 38.487 -0.064 0.000 1.100 200 N HN -0.006 nan 8.380 nan 0.000 0.510 201 A N 1.820 124.627 122.820 -0.022 0.000 1.972 201 A HA -0.207 4.113 4.320 0.001 0.000 0.219 201 A C 2.086 179.657 177.584 -0.022 0.000 1.169 201 A CA 1.253 53.275 52.037 -0.025 0.000 0.635 201 A CB -0.397 18.588 19.000 -0.025 0.000 0.810 201 A HN 0.515 nan 8.150 nan 0.000 0.446 202 N N 0.297 118.991 118.700 -0.010 0.000 2.443 202 N HA -0.166 4.574 4.740 0.001 0.000 0.184 202 N C 1.108 176.619 175.510 0.001 0.000 1.037 202 N CA 1.392 54.443 53.050 0.002 0.000 0.896 202 N CB -0.364 38.128 38.487 0.009 0.000 0.959 202 N HN 0.560 nan 8.380 nan 0.000 0.442 203 K N 0.176 120.566 120.400 -0.017 0.000 2.365 203 K HA 0.212 4.532 4.320 0.001 0.000 0.197 203 K C 0.473 177.062 176.600 -0.019 0.000 1.042 203 K CA 0.021 56.298 56.287 -0.018 0.000 0.987 203 K CB 0.336 32.809 32.500 -0.045 0.000 0.779 203 K HN 0.217 nan 8.250 nan 0.000 0.484 204 I N 2.031 122.582 120.570 -0.032 0.000 2.587 204 I HA -0.078 4.093 4.170 0.001 0.000 0.284 204 I C 1.024 177.147 176.117 0.011 0.000 1.134 204 I CA 0.514 61.794 61.300 -0.034 0.000 1.410 204 I CB 0.690 38.665 38.000 -0.041 0.000 1.392 204 I HN 0.159 nan 8.210 nan 0.000 0.545 205 E N 4.251 124.476 120.200 0.042 0.000 2.330 205 E HA 0.202 4.553 4.350 0.001 0.000 0.200 205 E C -0.512 176.116 176.600 0.047 0.000 0.922 205 E CA 0.349 56.809 56.400 0.100 0.000 0.935 205 E CB 1.028 30.873 29.700 0.240 0.000 0.917 205 E HN 0.394 nan 8.360 nan 0.000 0.491 206 V N 1.515 121.463 119.914 0.056 0.000 2.808 206 V HA 0.255 4.376 4.120 0.001 0.000 0.308 206 V C -0.759 175.391 176.094 0.094 0.000 1.099 206 V CA -0.927 61.402 62.300 0.049 0.000 0.920 206 V CB 2.377 34.257 31.823 0.095 0.000 1.014 206 V HN -0.157 nan 8.190 nan 0.000 0.425 207 V N 5.446 125.418 119.914 0.096 0.000 2.370 207 V HA 0.537 4.658 4.120 0.001 0.000 0.283 207 V C -0.250 175.953 176.094 0.182 0.000 1.023 207 V CA -0.329 62.053 62.300 0.136 0.000 0.857 207 V CB 1.521 33.405 31.823 0.102 0.000 0.985 207 V HN 0.659 nan 8.190 nan 0.000 0.443 208 I N 4.277 124.947 120.570 0.166 0.000 2.378 208 I HA 0.756 4.926 4.170 0.001 0.000 0.291 208 I C 0.224 176.413 176.117 0.120 0.000 0.992 208 I CA -0.435 60.935 61.300 0.117 0.000 1.154 208 I CB 1.789 39.777 38.000 -0.019 0.000 1.315 208 I HN 0.673 nan 8.210 nan 0.000 0.448 209 A N 4.531 127.417 122.820 0.110 0.000 2.365 209 A HA 0.457 4.777 4.320 0.001 0.000 0.318 209 A C 0.220 177.855 177.584 0.085 0.000 1.091 209 A CA -0.697 51.398 52.037 0.098 0.000 0.763 209 A CB 0.812 19.871 19.000 0.099 0.000 1.248 209 A HN 0.847 nan 8.150 nan 0.000 0.442 210 N N 0.496 119.245 118.700 0.082 0.000 2.459 210 N HA -0.095 4.645 4.740 0.001 0.000 0.181 210 N C 0.145 175.801 175.510 0.242 0.000 1.046 210 N CA 0.861 53.989 53.050 0.129 0.000 0.904 210 N CB 0.079 38.617 38.487 0.085 0.000 0.964 210 N HN 0.809 nan 8.380 nan 0.000 0.444 211 N N -0.919 117.921 118.700 0.234 0.000 2.853 211 N HA 0.106 4.847 4.740 0.001 0.000 0.258 211 N C -0.534 175.051 175.510 0.126 0.000 1.444 211 N CA -0.521 52.639 53.050 0.183 0.000 0.837 211 N CB 0.731 39.361 38.487 0.239 0.000 1.489 211 N HN -0.360 nan 8.380 nan 0.000 0.529 212 D N 0.146 120.600 120.400 0.089 0.000 2.144 212 D HA -0.010 4.630 4.640 0.001 0.000 0.200 212 D C 1.401 177.750 176.300 0.082 0.000 0.978 212 D CA 1.022 55.065 54.000 0.072 0.000 0.833 212 D CB -0.427 40.410 40.800 0.061 0.000 0.961 212 D HN 0.532 nan 8.370 nan 0.000 0.470 213 c N 0.365 119.030 118.600 0.108 0.000 2.425 213 c HA -0.048 4.522 4.570 0.001 0.000 0.277 213 c C 2.777 176.924 174.090 0.094 0.000 1.280 213 c CA 0.530 56.921 56.329 0.102 0.000 1.744 213 c CB -0.764 41.819 42.510 0.121 0.000 1.989 213 c HN 0.380 nan 8.230 nan 0.000 0.491 214 M N 0.464 120.134 119.600 0.116 0.000 2.132 214 M HA -0.088 4.392 4.480 0.001 0.000 0.263 214 M C 2.546 178.880 176.300 0.058 0.000 1.065 214 M CA 1.778 57.126 55.300 0.081 0.000 1.122 214 M CB -0.564 32.088 32.600 0.088 0.000 1.365 214 M HN 0.414 nan 8.290 nan 0.000 0.411 215 A N 0.576 123.436 122.820 0.066 0.000 1.917 215 A HA -0.203 4.117 4.320 0.001 0.000 0.219 215 A C 2.129 179.728 177.584 0.024 0.000 1.182 215 A CA 1.821 53.884 52.037 0.044 0.000 0.633 215 A CB -0.681 18.341 19.000 0.038 0.000 0.819 215 A HN 0.479 nan 8.150 nan 0.000 0.448 216 M N -0.784 118.833 119.600 0.029 0.000 2.229 216 M HA -0.073 4.408 4.480 0.001 0.000 0.264 216 M C 2.272 178.582 176.300 0.016 0.000 1.063 216 M CA 1.196 56.508 55.300 0.020 0.000 1.114 216 M CB -0.489 32.127 32.600 0.027 0.000 1.387 216 M HN 0.525 nan 8.290 nan 0.000 0.420 217 G N 0.140 108.951 108.800 0.018 0.000 2.418 217 G HA2 -0.137 3.823 3.960 0.001 0.000 0.217 217 G HA3 -0.137 3.823 3.960 0.001 0.000 0.217 217 G C 1.636 176.535 174.900 -0.002 0.000 1.158 217 G CA 0.943 46.045 45.100 0.005 0.000 0.771 217 G HN 0.525 nan 8.290 nan 0.000 0.545 218 A N 0.204 123.026 122.820 0.003 0.000 1.902 218 A HA 0.053 4.374 4.320 0.001 0.000 0.217 218 A C 2.602 180.193 177.584 0.012 0.000 1.181 218 A CA 1.810 53.853 52.037 0.010 0.000 0.623 218 A CB -0.686 18.336 19.000 0.036 0.000 0.818 218 A HN 0.259 nan 8.150 nan 0.000 0.443 219 V N 0.277 120.193 119.914 0.004 0.000 2.332 219 V HA -0.311 3.809 4.120 0.001 0.000 0.248 219 V C 2.441 178.542 176.094 0.011 0.000 1.055 219 V CA 2.403 64.702 62.300 -0.001 0.000 1.038 219 V CB -0.855 30.962 31.823 -0.010 0.000 0.651 219 V HN 0.647 nan 8.190 nan 0.000 0.450 220 E N 0.101 120.309 120.200 0.013 0.000 2.077 220 E HA -0.196 4.154 4.350 0.001 0.000 0.193 220 E C 2.343 178.963 176.600 0.034 0.000 0.989 220 E CA 1.313 57.723 56.400 0.017 0.000 0.800 220 E CB -0.327 29.379 29.700 0.011 0.000 0.746 220 E HN 0.615 nan 8.360 nan 0.000 0.452 221 A N 1.279 124.123 122.820 0.040 0.000 1.898 221 A HA -0.146 4.174 4.320 0.001 0.000 0.216 221 A C 2.217 179.887 177.584 0.144 0.000 1.181 221 A CA 0.973 53.063 52.037 0.088 0.000 0.620 221 A CB -0.634 18.393 19.000 0.045 0.000 0.819 221 A HN 0.114 nan 8.150 nan 0.000 0.442 222 L N -0.496 120.774 121.223 0.078 0.000 2.012 222 L HA -0.234 4.107 4.340 0.001 0.000 0.210 222 L C 2.652 179.575 176.870 0.088 0.000 1.073 222 L CA 2.048 56.933 54.840 0.075 0.000 0.748 222 L CB -0.437 41.638 42.059 0.027 0.000 0.891 222 L HN 0.488 nan 8.230 nan 0.000 0.431 223 K N 0.425 120.859 120.400 0.057 0.000 2.032 223 K HA -0.220 4.100 4.320 0.001 0.000 0.209 223 K C 2.122 178.745 176.600 0.038 0.000 1.048 223 K CA 1.488 57.798 56.287 0.039 0.000 0.927 223 K CB -0.141 32.372 32.500 0.022 0.000 0.712 223 K HN 0.273 nan 8.250 nan 0.000 0.441 224 A N 0.657 123.501 122.820 0.040 0.000 1.978 224 A HA -0.170 4.151 4.320 0.001 0.000 0.220 224 A C 1.539 179.065 177.584 -0.097 0.000 1.170 224 A CA 1.398 53.418 52.037 -0.028 0.000 0.636 224 A CB -0.634 18.342 19.000 -0.041 0.000 0.810 224 A HN 0.456 nan 8.150 nan 0.000 0.448 225 H N -1.634 117.439 119.070 0.005 0.000 2.526 225 H HA 0.042 4.599 4.556 0.001 0.000 0.274 225 H C 0.383 175.717 175.328 0.011 0.000 0.999 225 H CA 0.400 56.454 56.048 0.009 0.000 1.157 225 H CB 0.089 29.860 29.762 0.015 0.000 1.407 225 H HN 0.544 nan 8.280 nan 0.000 0.568 226 N N 1.483 120.237 118.700 0.090 0.000 2.740 226 N HA -0.168 4.573 4.740 0.001 0.000 0.248 226 N C -0.116 175.436 175.510 0.069 0.000 1.062 226 N CA 0.375 53.462 53.050 0.061 0.000 0.704 226 N CB -0.622 37.890 38.487 0.042 0.000 0.968 226 N HN 0.225 nan 8.380 nan 0.000 0.547 227 K N -0.788 119.659 120.400 0.078 0.000 2.618 227 K HA 0.311 4.631 4.320 0.001 0.000 0.207 227 K C 0.826 177.440 176.600 0.024 0.000 1.058 227 K CA -0.068 56.250 56.287 0.052 0.000 1.086 227 K CB 0.234 32.765 32.500 0.052 0.000 0.827 227 K HN 0.155 nan 8.250 nan 0.000 0.481 228 S N 0.451 116.165 115.700 0.024 0.000 2.507 228 S HA -0.055 4.416 4.470 0.001 0.000 0.235 228 S C 1.671 176.266 174.600 -0.007 0.000 0.988 228 S CA 0.680 58.883 58.200 0.005 0.000 0.944 228 S CB 0.024 63.231 63.200 0.012 0.000 0.762 228 S HN 0.207 nan 8.310 nan 0.000 0.526 229 S N 1.096 116.800 115.700 0.008 0.000 2.507 229 S HA 0.133 4.604 4.470 0.001 0.000 0.235 229 S C 0.655 175.212 174.600 -0.071 0.000 0.988 229 S CA 0.379 58.588 58.200 0.015 0.000 0.944 229 S CB -0.255 62.978 63.200 0.054 0.000 0.762 229 S HN 0.467 nan 8.310 nan 0.000 0.526 230 I N 3.982 124.491 120.570 -0.102 0.000 2.452 230 I HA 0.145 4.315 4.170 0.001 0.000 0.287 230 I C -2.078 173.870 176.117 -0.282 0.000 1.079 230 I CA -2.115 59.067 61.300 -0.196 0.000 1.387 230 I CB 0.750 38.690 38.000 -0.099 0.000 1.404 230 I HN -0.007 nan 8.210 nan 0.000 0.522 231 P HA 0.199 nan 4.420 nan 0.000 0.278 231 P C -0.876 176.216 177.300 -0.346 0.000 1.238 231 P CA -0.177 62.596 63.100 -0.545 0.000 0.794 231 P CB 1.570 32.643 31.700 -1.044 0.000 0.955 232 V N 3.173 122.847 119.914 -0.401 0.000 2.604 232 V HA 0.470 4.591 4.120 0.001 0.000 0.305 232 V C -0.291 175.522 176.094 -0.469 0.000 1.043 232 V CA -0.392 61.764 62.300 -0.240 0.000 0.888 232 V CB 1.275 33.020 31.823 -0.131 0.000 0.995 232 V HN 0.384 nan 8.190 nan 0.000 0.429 233 F N 1.690 121.602 119.950 -0.063 0.000 2.532 233 F HA 0.859 5.386 4.527 0.001 0.000 0.321 233 F C 0.733 176.510 175.800 -0.037 0.000 1.089 233 F CA -0.335 57.627 58.000 -0.064 0.000 0.926 233 F CB 2.418 41.371 39.000 -0.078 0.000 1.168 233 F HN 0.672 nan 8.300 nan 0.000 0.459 234 G N 0.686 109.560 108.800 0.122 0.000 3.211 234 G HA2 0.755 4.715 3.960 0.001 0.000 0.262 234 G HA3 0.755 4.715 3.960 0.001 0.000 0.262 234 G C -1.939 172.992 174.900 0.052 0.000 1.352 234 G CA -0.941 44.205 45.100 0.077 0.000 1.004 234 G HN 0.477 nan 8.290 nan 0.000 0.559 235 V N 0.072 120.005 119.914 0.032 0.000 2.777 235 V HA 0.615 4.736 4.120 0.001 0.000 0.306 235 V C -0.635 175.452 176.094 -0.011 0.000 1.112 235 V CA -0.400 61.895 62.300 -0.008 0.000 0.917 235 V CB 1.996 33.790 31.823 -0.048 0.000 1.018 235 V HN 0.909 nan 8.190 nan 0.000 0.426 236 D N 2.892 123.291 120.400 -0.001 0.000 4.346 236 D HA -0.067 4.573 4.640 0.001 0.000 0.192 236 D C 0.905 177.253 176.300 0.081 0.000 0.394 236 D CA 0.871 54.878 54.000 0.013 0.000 0.626 236 D CB -0.662 40.154 40.800 0.025 0.000 1.619 236 D HN 1.525 nan 8.370 nan 0.000 0.104 237 A N 1.214 124.059 122.820 0.043 0.000 2.739 237 A HA -0.222 4.099 4.320 0.001 0.000 0.296 237 A C 0.441 178.073 177.584 0.080 0.000 1.488 237 A CA 0.993 53.047 52.037 0.027 0.000 0.746 237 A CB -2.382 16.600 19.000 -0.031 0.000 1.047 237 A HN 0.400 nan 8.150 nan 0.000 0.477 238 L N -1.342 119.937 121.223 0.094 0.000 2.506 238 L HA 0.045 4.385 4.340 0.001 0.000 0.281 238 L C -0.453 176.459 176.870 0.069 0.000 1.228 238 L CA -0.978 53.921 54.840 0.097 0.000 0.850 238 L CB -0.005 42.109 42.059 0.093 0.000 1.110 238 L HN 0.174 nan 8.230 nan 0.000 0.496 239 P HA -0.182 nan 4.420 nan 0.000 0.216 239 P C 1.443 178.770 177.300 0.044 0.000 1.154 239 P CA 1.011 64.143 63.100 0.054 0.000 0.865 239 P CB 0.185 31.912 31.700 0.044 0.000 0.789 240 E N -0.880 119.344 120.200 0.040 0.000 2.153 240 E HA -0.113 4.238 4.350 0.001 0.000 0.194 240 E C 2.245 178.862 176.600 0.029 0.000 0.988 240 E CA 1.125 57.544 56.400 0.033 0.000 0.811 240 E CB -1.323 28.396 29.700 0.032 0.000 0.746 240 E HN 0.344 nan 8.360 nan 0.000 0.466 241 A N 0.599 123.438 122.820 0.032 0.000 1.898 241 A HA -0.005 4.315 4.320 0.001 0.000 0.216 241 A C 2.302 179.895 177.584 0.014 0.000 1.181 241 A CA 1.192 53.241 52.037 0.020 0.000 0.620 241 A CB -0.533 18.482 19.000 0.024 0.000 0.819 241 A HN 0.392 nan 8.150 nan 0.000 0.442 242 L N -0.700 120.538 121.223 0.025 0.000 2.083 242 L HA -0.205 4.135 4.340 0.001 0.000 0.209 242 L C 3.047 179.937 176.870 0.033 0.000 1.083 242 L CA 1.021 55.879 54.840 0.030 0.000 0.752 242 L CB -0.552 41.540 42.059 0.054 0.000 0.899 242 L HN 0.445 nan 8.230 nan 0.000 0.433 243 A N 0.059 122.898 122.820 0.032 0.000 1.972 243 A HA -0.129 4.191 4.320 0.001 0.000 0.219 243 A C 2.225 179.821 177.584 0.021 0.000 1.169 243 A CA 1.278 53.333 52.037 0.029 0.000 0.635 243 A CB -0.530 18.486 19.000 0.027 0.000 0.810 243 A HN 0.386 nan 8.150 nan 0.000 0.446 244 L N -0.722 120.508 121.223 0.013 0.000 2.240 244 L HA -0.090 4.250 4.340 0.001 0.000 0.211 244 L C 2.403 179.270 176.870 -0.005 0.000 1.106 244 L CA 0.508 55.349 54.840 0.002 0.000 0.793 244 L CB -0.453 41.601 42.059 -0.007 0.000 0.927 244 L HN 0.220 nan 8.230 nan 0.000 0.446 245 V N 0.408 120.320 119.914 -0.003 0.000 2.295 245 V HA -0.319 3.801 4.120 0.001 0.000 0.246 245 V C 2.599 178.709 176.094 0.027 0.000 1.049 245 V CA 1.982 64.283 62.300 0.002 0.000 1.024 245 V CB -0.541 31.285 31.823 0.005 0.000 0.648 245 V HN 0.460 nan 8.190 nan 0.000 0.447 246 K N 0.872 121.292 120.400 0.033 0.000 2.063 246 K HA -0.214 4.106 4.320 0.001 0.000 0.208 246 K C 2.255 178.875 176.600 0.034 0.000 1.048 246 K CA 2.009 58.320 56.287 0.040 0.000 0.928 246 K CB -0.260 32.265 32.500 0.041 0.000 0.713 246 K HN 0.609 nan 8.250 nan 0.000 0.442 247 S N -1.293 114.423 115.700 0.026 0.000 2.522 247 S HA 0.094 4.564 4.470 0.001 0.000 0.227 247 S C 1.372 175.987 174.600 0.025 0.000 0.986 247 S CA 0.697 58.911 58.200 0.024 0.000 0.929 247 S CB 0.162 63.372 63.200 0.018 0.000 0.769 247 S HN 0.614 nan 8.310 nan 0.000 0.529 248 G N 0.492 109.307 108.800 0.024 0.000 2.175 248 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 248 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 248 G C 0.947 175.848 174.900 0.002 0.000 0.982 248 G CA 0.137 45.253 45.100 0.027 0.000 0.641 248 G HN 1.218 nan 8.290 nan 0.000 0.527 249 A N -0.678 122.136 122.820 -0.011 0.000 2.014 249 A HA 0.596 4.917 4.320 0.001 0.000 0.218 249 A C 1.131 178.673 177.584 -0.070 0.000 1.163 249 A CA 1.131 53.151 52.037 -0.028 0.000 0.652 249 A CB 0.083 19.074 19.000 -0.015 0.000 0.808 249 A HN 0.741 nan 8.150 nan 0.000 0.449 250 L N -1.296 119.875 121.223 -0.086 0.000 2.362 250 L HA 0.487 4.827 4.340 0.001 0.000 0.275 250 L C 1.186 177.924 176.870 -0.221 0.000 0.998 250 L CA -0.455 54.290 54.840 -0.158 0.000 0.820 250 L CB 1.965 43.959 42.059 -0.109 0.000 1.270 250 L HN 0.187 nan 8.230 nan 0.000 0.415 251 A N 2.811 125.356 122.820 -0.459 0.000 1.970 251 A HA 0.453 4.774 4.320 0.001 0.000 0.216 251 A C 0.863 178.143 177.584 -0.506 0.000 1.170 251 A CA 1.063 52.764 52.037 -0.560 0.000 0.645 251 A CB -0.031 18.334 19.000 -1.058 0.000 0.816 251 A HN 0.806 nan 8.150 nan 0.000 0.447 252 G N -3.453 105.088 108.800 -0.432 0.000 2.489 252 G HA2 0.496 4.456 3.960 0.001 0.000 0.291 252 G HA3 0.496 4.456 3.960 0.001 0.000 0.291 252 G C -0.870 174.032 174.900 0.003 0.000 1.487 252 G CA 0.421 45.465 45.100 -0.094 0.000 0.795 252 G HN 0.493 nan 8.290 nan 0.000 0.513 253 T N -1.971 112.591 114.554 0.013 0.000 2.645 253 T HA 0.720 5.071 4.350 0.001 0.000 0.300 253 T C -1.756 172.929 174.700 -0.025 0.000 1.210 253 T CA -0.223 61.880 62.100 0.006 0.000 1.034 253 T CB 1.718 70.576 68.868 -0.018 0.000 1.537 253 T HN 1.158 nan 8.240 nan 0.000 0.492 254 V N 2.464 122.358 119.914 -0.032 0.000 2.567 254 V HA 0.495 4.616 4.120 0.001 0.000 0.298 254 V C -0.588 175.522 176.094 0.026 0.000 1.047 254 V CA -0.883 61.403 62.300 -0.024 0.000 0.880 254 V CB 1.437 33.231 31.823 -0.048 0.000 1.009 254 V HN 0.878 nan 8.190 nan 0.000 0.429 255 L N 4.601 125.828 121.223 0.007 0.000 2.534 255 L HA 0.345 4.685 4.340 0.001 0.000 0.271 255 L C 0.220 177.217 176.870 0.211 0.000 1.178 255 L CA 0.869 55.759 54.840 0.084 0.000 0.907 255 L CB 0.246 42.363 42.059 0.096 0.000 1.164 255 L HN 0.733 nan 8.230 nan 0.000 0.482 256 N N 3.381 122.187 118.700 0.177 0.000 2.457 256 N HA 0.117 4.857 4.740 0.001 0.000 0.250 256 N C -1.105 174.525 175.510 0.201 0.000 0.982 256 N CA -0.422 52.676 53.050 0.080 0.000 0.941 256 N CB 0.721 39.103 38.487 -0.175 0.000 1.120 256 N HN 0.548 nan 8.380 nan 0.000 0.505 257 D N 3.384 123.841 120.400 0.095 0.000 2.470 257 D HA 0.222 4.863 4.640 0.001 0.000 0.226 257 D C 0.926 177.326 176.300 0.167 0.000 1.196 257 D CA -0.262 53.821 54.000 0.138 0.000 0.979 257 D CB 0.395 41.243 40.800 0.079 0.000 1.059 257 D HN 0.582 nan 8.370 nan 0.000 0.515 258 A N 4.358 127.302 122.820 0.207 0.000 1.933 258 A HA -0.220 4.100 4.320 0.001 0.000 0.218 258 A C 2.034 179.605 177.584 -0.022 0.000 1.175 258 A CA 0.958 53.005 52.037 0.018 0.000 0.628 258 A CB -0.210 18.650 19.000 -0.233 0.000 0.814 258 A HN 0.495 nan 8.150 nan 0.000 0.444 259 N N 0.683 119.391 118.700 0.015 0.000 2.084 259 N HA -0.130 4.610 4.740 0.001 0.000 0.190 259 N C 1.397 176.931 175.510 0.041 0.000 1.030 259 N CA 1.479 54.535 53.050 0.010 0.000 0.849 259 N CB -0.531 37.975 38.487 0.030 0.000 1.012 259 N HN 0.473 nan 8.380 nan 0.000 0.423 260 N N 1.230 119.982 118.700 0.087 0.000 2.270 260 N HA -0.056 4.685 4.740 0.001 0.000 0.181 260 N C 1.687 177.191 175.510 -0.009 0.000 1.016 260 N CA 0.575 53.724 53.050 0.165 0.000 0.870 260 N CB -0.083 38.559 38.487 0.258 0.000 0.979 260 N HN 0.455 nan 8.380 nan 0.000 0.431 261 Q N 0.530 120.300 119.800 -0.050 0.000 2.084 261 Q HA 0.010 4.350 4.340 0.001 0.000 0.202 261 Q C 2.094 177.976 176.000 -0.196 0.000 0.978 261 Q CA 1.451 57.171 55.803 -0.139 0.000 0.844 261 Q CB -0.097 28.631 28.738 -0.016 0.000 0.898 261 Q HN 0.349 nan 8.270 nan 0.000 0.426 262 A N 1.501 124.238 122.820 -0.137 0.000 1.877 262 A HA -0.236 4.085 4.320 0.001 0.000 0.216 262 A C 2.011 179.511 177.584 -0.141 0.000 1.186 262 A CA 1.657 53.589 52.037 -0.175 0.000 0.620 262 A CB -0.438 18.479 19.000 -0.138 0.000 0.822 262 A HN 0.208 nan 8.150 nan 0.000 0.443 263 K N -0.399 119.968 120.400 -0.055 0.000 2.026 263 K HA -0.081 4.239 4.320 0.001 0.000 0.208 263 K C 2.178 178.775 176.600 -0.006 0.000 1.048 263 K CA 1.212 57.548 56.287 0.082 0.000 0.929 263 K CB -0.324 32.334 32.500 0.263 0.000 0.713 263 K HN 0.362 nan 8.250 nan 0.000 0.439 264 A N 0.545 123.084 122.820 -0.467 0.000 1.902 264 A HA -0.128 4.192 4.320 0.001 0.000 0.217 264 A C 2.173 179.389 177.584 -0.613 0.000 1.181 264 A CA 2.131 53.481 52.037 -1.144 0.000 0.623 264 A CB -0.992 16.919 19.000 -1.814 0.000 0.818 264 A HN 0.426 nan 8.150 nan 0.000 0.443 265 T N -0.799 113.477 114.554 -0.464 0.000 2.684 265 T HA -0.148 4.203 4.350 0.001 0.000 0.267 265 T C 1.631 176.143 174.700 -0.313 0.000 1.036 265 T CA 1.664 63.505 62.100 -0.432 0.000 1.148 265 T CB -0.407 68.069 68.868 -0.653 0.000 0.863 265 T HN 0.472 nan 8.240 nan 0.000 0.436 266 F N 2.299 122.054 119.950 -0.326 0.000 2.102 266 F HA -0.122 4.406 4.527 0.001 0.000 0.298 266 F C 1.982 177.689 175.800 -0.155 0.000 1.105 266 F CA 1.386 59.256 58.000 -0.216 0.000 1.239 266 F CB -0.356 38.550 39.000 -0.157 0.000 0.991 266 F HN 0.042 nan 8.300 nan 0.000 0.474 267 D N 0.399 120.766 120.400 -0.055 0.000 2.097 267 D HA -0.164 4.477 4.640 0.001 0.000 0.195 267 D C 2.281 178.460 176.300 -0.202 0.000 0.989 267 D CA 1.394 55.361 54.000 -0.053 0.000 0.827 267 D CB -0.528 40.409 40.800 0.229 0.000 0.966 267 D HN 0.239 nan 8.370 nan 0.000 0.456 268 L N 0.894 121.960 121.223 -0.262 0.000 2.056 268 L HA -0.060 4.280 4.340 0.001 0.000 0.207 268 L C 2.423 179.085 176.870 -0.346 0.000 1.078 268 L CA 1.350 56.002 54.840 -0.313 0.000 0.749 268 L CB -0.914 40.922 42.059 -0.370 0.000 0.901 268 L HN -0.050 nan 8.230 nan 0.000 0.433 269 A N -0.780 121.825 122.820 -0.358 0.000 1.902 269 A HA -0.266 4.054 4.320 0.001 0.000 0.217 269 A C 2.436 179.810 177.584 -0.351 0.000 1.181 269 A CA 2.010 53.848 52.037 -0.332 0.000 0.623 269 A CB -0.504 18.306 19.000 -0.316 0.000 0.818 269 A HN 0.383 nan 8.150 nan 0.000 0.443 270 K N -0.539 119.569 120.400 -0.486 0.000 2.025 270 K HA -0.174 4.146 4.320 0.001 0.000 0.207 270 K C 1.802 178.247 176.600 -0.258 0.000 1.049 270 K CA 1.446 57.473 56.287 -0.433 0.000 0.933 270 K CB -0.217 31.915 32.500 -0.615 0.000 0.714 270 K HN 0.398 nan 8.250 nan 0.000 0.438 271 N N 1.107 119.668 118.700 -0.232 0.000 2.069 271 N HA -0.168 4.573 4.740 0.001 0.000 0.191 271 N C 1.891 177.305 175.510 -0.160 0.000 1.031 271 N CA 1.217 54.169 53.050 -0.163 0.000 0.852 271 N CB -0.259 38.141 38.487 -0.145 0.000 1.018 271 N HN 0.201 nan 8.380 nan 0.000 0.423 272 L N 0.559 121.659 121.223 -0.206 0.000 2.093 272 L HA -0.071 4.269 4.340 0.001 0.000 0.208 272 L C 2.399 179.195 176.870 -0.122 0.000 1.085 272 L CA 0.969 55.703 54.840 -0.177 0.000 0.755 272 L CB -0.445 41.474 42.059 -0.232 0.000 0.904 272 L HN 0.099 nan 8.230 nan 0.000 0.435 273 A N -0.245 122.494 122.820 -0.135 0.000 1.940 273 A HA -0.224 4.097 4.320 0.001 0.000 0.219 273 A C 1.761 179.299 177.584 -0.077 0.000 1.176 273 A CA 1.948 53.925 52.037 -0.099 0.000 0.631 273 A CB -0.443 18.487 19.000 -0.118 0.000 0.814 273 A HN 0.349 nan 8.150 nan 0.000 0.446 274 D N -1.148 119.200 120.400 -0.087 0.000 2.363 274 D HA 0.232 4.872 4.640 0.001 0.000 0.226 274 D C 1.347 177.617 176.300 -0.050 0.000 1.020 274 D CA 1.072 55.034 54.000 -0.063 0.000 0.892 274 D CB -0.166 40.594 40.800 -0.066 0.000 0.900 274 D HN 0.614 nan 8.370 nan 0.000 0.531 275 G N 1.074 109.842 108.800 -0.053 0.000 2.160 275 G HA2 -0.321 3.639 3.960 0.001 0.000 0.251 275 G HA3 -0.321 3.639 3.960 0.001 0.000 0.251 275 G C 0.312 175.189 174.900 -0.038 0.000 1.008 275 G CA 0.235 45.311 45.100 -0.039 0.000 0.724 275 G HN 0.322 nan 8.290 nan 0.000 0.514 276 K N -0.178 120.190 120.400 -0.053 0.000 2.177 276 K HA 0.599 4.919 4.320 0.001 0.000 0.238 276 K C 1.106 177.673 176.600 -0.054 0.000 1.015 276 K CA -0.392 55.867 56.287 -0.046 0.000 0.922 276 K CB 0.851 33.321 32.500 -0.050 0.000 1.127 276 K HN 0.280 nan 8.250 nan 0.000 0.469 277 G N -0.103 108.675 108.800 -0.037 0.000 2.432 277 G HA2 0.182 4.142 3.960 0.001 0.000 0.239 277 G HA3 0.182 4.142 3.960 0.001 0.000 0.239 277 G C 0.920 175.776 174.900 -0.074 0.000 1.291 277 G CA 0.134 45.214 45.100 -0.032 0.000 0.863 277 G HN 0.653 nan 8.290 nan 0.000 0.560 278 A N 2.384 125.131 122.820 -0.122 0.000 1.948 278 A HA 0.087 4.407 4.320 0.001 0.000 0.220 278 A C 2.457 179.970 177.584 -0.119 0.000 1.177 278 A CA 2.417 54.306 52.037 -0.247 0.000 0.636 278 A CB -0.276 18.425 19.000 -0.498 0.000 0.815 278 A HN 1.437 nan 8.150 nan 0.000 0.449 279 A N -0.679 122.128 122.820 -0.021 0.000 2.387 279 A HA 0.320 4.640 4.320 0.001 0.000 0.234 279 A C -0.197 177.415 177.584 0.047 0.000 1.253 279 A CA -0.200 51.877 52.037 0.067 0.000 0.894 279 A CB -0.220 18.844 19.000 0.106 0.000 0.963 279 A HN 0.341 nan 8.150 nan 0.000 0.508 280 D N 0.437 120.841 120.400 0.007 0.000 2.533 280 D HA 0.357 4.997 4.640 0.001 0.000 0.236 280 D C 1.377 177.679 176.300 0.003 0.000 1.137 280 D CA 1.857 55.856 54.000 -0.001 0.000 0.867 280 D CB 0.373 41.163 40.800 -0.016 0.000 1.170 280 D HN 0.480 nan 8.370 nan 0.000 0.474 281 G N 1.713 110.510 108.800 -0.005 0.000 2.153 281 G HA2 -0.241 3.720 3.960 0.001 0.000 0.252 281 G HA3 -0.241 3.720 3.960 0.001 0.000 0.252 281 G C 0.505 175.392 174.900 -0.022 0.000 0.994 281 G CA 0.841 45.934 45.100 -0.013 0.000 0.698 281 G HN 0.868 nan 8.290 nan 0.000 0.521 282 T N -3.639 110.899 114.554 -0.026 0.000 2.887 282 T HA 0.642 4.993 4.350 0.001 0.000 0.292 282 T C 0.440 175.043 174.700 -0.161 0.000 1.087 282 T CA -0.254 61.785 62.100 -0.100 0.000 1.009 282 T CB 1.691 70.567 68.868 0.014 0.000 1.203 282 T HN -0.089 nan 8.240 nan 0.000 0.518 283 N N -0.323 118.164 118.700 -0.354 0.000 2.235 283 N HA 0.171 4.911 4.740 0.001 0.000 0.209 283 N C -0.823 174.520 175.510 -0.278 0.000 1.122 283 N CA -0.296 52.578 53.050 -0.293 0.000 0.845 283 N CB -0.078 38.224 38.487 -0.309 0.000 1.004 283 N HN 0.651 nan 8.380 nan 0.000 0.499 284 W N 1.479 122.770 121.300 -0.015 0.000 2.210 284 W HA 0.067 4.728 4.660 0.001 0.000 0.330 284 W C 0.629 177.147 176.519 -0.002 0.000 1.334 284 W CA -0.660 56.678 57.345 -0.012 0.000 1.227 284 W CB 0.590 30.036 29.460 -0.024 0.000 1.178 284 W HN -0.406 nan 8.180 nan 0.000 0.560 285 K N 4.927 125.489 120.400 0.270 0.000 2.268 285 K HA 0.399 4.720 4.320 0.001 0.000 0.276 285 K C -0.400 176.297 176.600 0.161 0.000 1.080 285 K CA -0.624 55.761 56.287 0.163 0.000 0.910 285 K CB 0.162 32.732 32.500 0.117 0.000 1.163 285 K HN 0.370 nan 8.250 nan 0.000 0.465 286 I N 2.210 122.866 120.570 0.143 0.000 2.325 286 I HA 0.214 4.384 4.170 0.001 0.000 0.291 286 I C 0.067 176.250 176.117 0.110 0.000 1.019 286 I CA -0.445 60.935 61.300 0.134 0.000 1.302 286 I CB 1.099 39.191 38.000 0.153 0.000 1.401 286 I HN 0.532 nan 8.210 nan 0.000 0.485 287 D N 6.696 127.156 120.400 0.101 0.000 2.453 287 D HA 0.197 4.838 4.640 0.001 0.000 0.238 287 D C -0.133 176.210 176.300 0.071 0.000 1.088 287 D CA -0.505 53.542 54.000 0.078 0.000 0.854 287 D CB 0.377 41.220 40.800 0.072 0.000 1.076 287 D HN 0.532 nan 8.370 nan 0.000 0.533 288 N N 3.978 122.710 118.700 0.054 0.000 2.725 288 N HA -0.251 4.490 4.740 0.001 0.000 0.251 288 N C -0.348 175.176 175.510 0.023 0.000 1.031 288 N CA 0.979 54.046 53.050 0.028 0.000 0.720 288 N CB -0.491 38.009 38.487 0.021 0.000 0.930 288 N HN 0.631 nan 8.380 nan 0.000 0.543 289 K N -4.199 116.230 120.400 0.049 0.000 3.446 289 K HA -0.212 4.109 4.320 0.001 0.000 0.312 289 K C -0.875 175.835 176.600 0.184 0.000 1.329 289 K CA 1.108 57.428 56.287 0.055 0.000 0.935 289 K CB -1.628 30.711 32.500 -0.267 0.000 1.281 289 K HN 0.215 nan 8.250 nan 0.000 0.457 290 V N 1.370 121.382 119.914 0.163 0.000 2.540 290 V HA 0.422 4.542 4.120 0.001 0.000 0.302 290 V C 0.109 176.276 176.094 0.121 0.000 1.035 290 V CA -0.919 61.491 62.300 0.182 0.000 0.873 290 V CB 2.182 34.123 31.823 0.197 0.000 0.992 290 V HN -0.006 nan 8.190 nan 0.000 0.428 291 V N 5.565 125.510 119.914 0.052 0.000 2.417 291 V HA 0.570 4.691 4.120 0.001 0.000 0.291 291 V C -0.023 176.059 176.094 -0.020 0.000 1.024 291 V CA -0.683 61.615 62.300 -0.004 0.000 0.861 291 V CB 1.700 33.434 31.823 -0.149 0.000 0.985 291 V HN 0.821 nan 8.190 nan 0.000 0.436 292 R N 3.253 123.773 120.500 0.033 0.000 2.494 292 R HA 0.719 5.059 4.340 0.001 0.000 0.305 292 R C -1.433 174.880 176.300 0.022 0.000 0.959 292 R CA -0.714 55.403 56.100 0.028 0.000 0.864 292 R CB 2.406 32.749 30.300 0.071 0.000 1.159 292 R HN 0.498 nan 8.270 nan 0.000 0.446 293 V N 4.708 124.601 119.914 -0.034 0.000 2.398 293 V HA 0.286 4.407 4.120 0.001 0.000 0.286 293 V C -2.048 173.990 176.094 -0.093 0.000 1.026 293 V CA -2.231 60.056 62.300 -0.021 0.000 0.868 293 V CB 1.574 33.375 31.823 -0.037 0.000 0.982 293 V HN 0.622 nan 8.190 nan 0.000 0.443 294 P HA 0.145 nan 4.420 nan 0.000 0.267 294 P C -0.994 176.286 177.300 -0.033 0.000 1.200 294 P CA 0.110 63.217 63.100 0.012 0.000 0.772 294 P CB 0.240 31.985 31.700 0.075 0.000 0.855 295 Y N 0.508 120.843 120.300 0.059 0.000 2.326 295 Y HA 0.511 5.062 4.550 0.001 0.000 0.324 295 Y C 0.635 176.576 175.900 0.067 0.000 1.291 295 Y CA -0.214 57.916 58.100 0.051 0.000 1.348 295 Y CB 1.066 39.536 38.460 0.017 0.000 1.294 295 Y HN 0.072 nan 8.280 nan 0.000 0.525 296 V N 1.311 121.375 119.914 0.251 0.000 2.777 296 V HA 0.679 4.799 4.120 0.001 0.000 0.306 296 V C -0.230 175.909 176.094 0.073 0.000 1.112 296 V CA -0.623 61.788 62.300 0.184 0.000 0.917 296 V CB 1.567 33.551 31.823 0.268 0.000 1.018 296 V HN 0.905 nan 8.190 nan 0.000 0.426 297 G N 4.535 113.370 108.800 0.058 0.000 2.491 297 G HA2 0.530 4.491 3.960 0.001 0.000 0.242 297 G HA3 0.530 4.491 3.960 0.001 0.000 0.242 297 G C -0.412 174.433 174.900 -0.091 0.000 1.266 297 G CA 0.389 45.489 45.100 -0.000 0.000 0.844 297 G HN 1.688 nan 8.290 nan 0.000 0.571 298 V N 0.335 120.160 119.914 -0.150 0.000 2.686 298 V HA 0.840 4.961 4.120 0.001 0.000 0.306 298 V C -1.059 175.009 176.094 -0.044 0.000 1.065 298 V CA -0.888 61.271 62.300 -0.236 0.000 0.894 298 V CB 1.818 33.259 31.823 -0.636 0.000 1.004 298 V HN 0.935 nan 8.190 nan 0.000 0.424 299 D N 2.561 122.992 120.400 0.052 0.000 2.812 299 D HA 0.379 5.019 4.640 0.001 0.000 0.318 299 D C 0.542 176.922 176.300 0.134 0.000 1.234 299 D CA -0.665 53.411 54.000 0.125 0.000 0.989 299 D CB 1.322 42.299 40.800 0.295 0.000 1.442 299 D HN 0.312 nan 8.370 nan 0.000 0.537 300 K N -0.852 119.643 120.400 0.158 0.000 2.211 300 K HA -0.094 4.227 4.320 0.001 0.000 0.204 300 K C 0.723 177.391 176.600 0.114 0.000 1.047 300 K CA 1.377 57.737 56.287 0.123 0.000 0.935 300 K CB -0.128 32.441 32.500 0.116 0.000 0.728 300 K HN 0.353 nan 8.250 nan 0.000 0.452 301 D N 0.738 121.209 120.400 0.119 0.000 2.219 301 D HA -0.112 4.528 4.640 0.001 0.000 0.205 301 D C 1.131 177.501 176.300 0.117 0.000 0.970 301 D CA 1.027 55.084 54.000 0.096 0.000 0.851 301 D CB -0.043 40.803 40.800 0.076 0.000 0.943 301 D HN 0.360 nan 8.370 nan 0.000 0.488 302 N N 0.165 118.961 118.700 0.161 0.000 2.197 302 N HA -0.028 4.712 4.740 0.001 0.000 0.228 302 N C 1.387 177.091 175.510 0.322 0.000 1.212 302 N CA -0.211 52.973 53.050 0.223 0.000 0.883 302 N CB -0.238 38.416 38.487 0.278 0.000 1.107 302 N HN 0.009 nan 8.380 nan 0.000 0.519 303 L N 1.254 122.621 121.223 0.241 0.000 2.079 303 L HA 0.049 4.389 4.340 0.001 0.000 0.210 303 L C 2.209 179.238 176.870 0.266 0.000 1.081 303 L CA 1.858 56.855 54.840 0.263 0.000 0.752 303 L CB -0.851 41.297 42.059 0.148 0.000 0.896 303 L HN 0.280 nan 8.230 nan 0.000 0.433 304 A N -1.117 121.802 122.820 0.165 0.000 2.024 304 A HA -0.200 4.121 4.320 0.001 0.000 0.220 304 A C 2.102 179.716 177.584 0.050 0.000 1.164 304 A CA 1.759 53.853 52.037 0.096 0.000 0.643 304 A CB -0.700 18.337 19.000 0.062 0.000 0.806 304 A HN 0.531 nan 8.150 nan 0.000 0.451 305 E N -1.737 118.479 120.200 0.027 0.000 2.482 305 E HA 0.186 4.536 4.350 0.001 0.000 0.196 305 E C -0.177 176.117 176.600 -0.509 0.000 1.047 305 E CA 0.341 56.583 56.400 -0.263 0.000 0.869 305 E CB -0.389 29.058 29.700 -0.423 0.000 0.836 305 E HN 0.703 nan 8.360 nan 0.000 0.520 306 F N 0.000 119.974 119.950 0.041 0.000 2.286 306 F HA 0.000 4.527 4.527 0.001 0.000 0.279 306 F CA 0.000 58.026 58.000 0.044 0.000 1.383 306 F CB 0.000 39.032 39.000 0.054 0.000 1.145 306 F HN 0.000 nan 8.300 nan 0.000 0.574