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 1rpx_1_C DATA FIRST_RESID 1 DATA SEQUENCE SRVDKFSKSD IIVSPSILSA NFSKLGEQVK AIEQAGCDWI HVDVMDGRFV DATA SEQUENCE PNITIGPLVV DSLRPITDLP LDVHLMIVEP DQRVPDFIKA GADIVSVHCE DATA SEQUENCE QSSTIHLHRT INQIKSLGAK AGVVLNPGTP LTAIEYVLDA VDLVLIMSVN DATA SEQUENCE PGFGGQSFIE SQVKKISDLR KICAERGLNP WIEVDGGVGP KNAYKVIEAG DATA SEQUENCE ANALVAGSAV FGAPDYAEAI KGIKTSKRPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.633 174.600 0.055 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.224 63.200 0.041 0.000 0.593 2 R N 0.858 121.380 120.500 0.036 0.000 2.139 2 R HA -0.133 4.207 4.340 0.001 0.000 0.243 2 R C 2.374 178.777 176.300 0.172 0.000 1.145 2 R CA 1.873 58.026 56.100 0.088 0.000 0.976 2 R CB -0.547 29.774 30.300 0.035 0.000 0.866 2 R HN 0.622 nan 8.270 nan 0.000 0.449 3 V N -0.640 119.289 119.914 0.025 0.000 2.667 3 V HA -0.109 4.011 4.120 0.001 0.000 0.252 3 V C 1.278 177.610 176.094 0.396 0.000 1.065 3 V CA 1.751 64.068 62.300 0.027 0.000 1.083 3 V CB -0.192 31.415 31.823 -0.360 0.000 0.692 3 V HN 0.041 nan 8.190 nan 0.000 0.468 4 D N 1.201 121.776 120.400 0.291 0.000 2.263 4 D HA -0.117 4.524 4.640 0.001 0.000 0.208 4 D C 2.014 178.500 176.300 0.310 0.000 0.971 4 D CA 1.299 55.474 54.000 0.292 0.000 0.867 4 D CB -0.184 40.718 40.800 0.170 0.000 0.929 4 D HN 0.588 nan 8.370 nan 0.000 0.492 5 K N -0.378 120.220 120.400 0.330 0.000 2.525 5 K HA 0.008 4.329 4.320 0.001 0.000 0.192 5 K C 0.119 176.778 176.600 0.098 0.000 1.029 5 K CA 0.159 56.541 56.287 0.159 0.000 1.029 5 K CB 0.195 32.721 32.500 0.043 0.000 0.814 5 K HN 0.068 nan 8.250 nan 0.000 0.503 6 F N 0.610 120.732 119.950 0.287 0.000 2.425 6 F HA 0.185 4.712 4.527 0.001 0.000 0.331 6 F C 0.776 176.826 175.800 0.417 0.000 1.085 6 F CA -1.186 57.035 58.000 0.368 0.000 1.028 6 F CB 1.477 40.769 39.000 0.487 0.000 1.177 6 F HN -0.232 nan 8.300 nan 0.000 0.487 7 S N 1.254 117.237 115.700 0.472 0.000 2.509 7 S HA 0.392 4.862 4.470 0.001 0.000 0.297 7 S C 0.333 175.030 174.600 0.162 0.000 1.118 7 S CA -0.824 57.521 58.200 0.241 0.000 1.074 7 S CB 1.472 64.737 63.200 0.108 0.000 1.038 7 S HN 0.695 nan 8.310 nan 0.000 0.498 8 K N 1.859 122.127 120.400 -0.220 0.000 2.574 8 K HA 0.062 4.383 4.320 0.001 0.000 0.193 8 K C 1.272 177.792 176.600 -0.135 0.000 1.035 8 K CA 0.677 56.692 56.287 -0.453 0.000 0.982 8 K CB -0.083 32.007 32.500 -0.684 0.000 0.795 8 K HN 0.564 nan 8.250 nan 0.000 0.491 9 S N 0.540 116.217 115.700 -0.039 0.000 2.528 9 S HA 0.023 4.494 4.470 0.001 0.000 0.219 9 S C 0.297 174.916 174.600 0.032 0.000 0.985 9 S CA 0.315 58.510 58.200 -0.008 0.000 0.914 9 S CB 0.137 63.333 63.200 -0.007 0.000 0.776 9 S HN 0.252 nan 8.310 nan 0.000 0.526 10 D N 0.663 121.112 120.400 0.081 0.000 2.478 10 D HA 0.423 5.064 4.640 0.001 0.000 0.263 10 D C -0.270 176.087 176.300 0.094 0.000 1.153 10 D CA -0.501 53.551 54.000 0.088 0.000 1.038 10 D CB 0.783 41.654 40.800 0.119 0.000 1.120 10 D HN 0.031 nan 8.370 nan 0.000 0.564 11 I N 1.558 122.158 120.570 0.050 0.000 2.371 11 I HA 0.167 4.338 4.170 0.001 0.000 0.282 11 I C -0.401 175.685 176.117 -0.053 0.000 1.031 11 I CA -0.698 60.608 61.300 0.009 0.000 1.180 11 I CB 0.752 38.747 38.000 -0.009 0.000 1.336 11 I HN 0.034 nan 8.210 nan 0.000 0.467 12 I N 7.152 127.639 120.570 -0.138 0.000 2.529 12 I HA 0.081 4.252 4.170 0.001 0.000 0.284 12 I C 0.144 176.011 176.117 -0.416 0.000 1.082 12 I CA 0.148 61.206 61.300 -0.403 0.000 1.406 12 I CB 1.167 38.589 38.000 -0.962 0.000 1.405 12 I HN 0.140 nan 8.210 nan 0.000 0.548 13 V N 5.809 125.507 119.914 -0.360 0.000 2.409 13 V HA 0.368 4.489 4.120 0.001 0.000 0.291 13 V C 0.043 175.971 176.094 -0.276 0.000 1.020 13 V CA -0.485 61.656 62.300 -0.265 0.000 0.848 13 V CB 1.516 33.243 31.823 -0.160 0.000 0.990 13 V HN 0.734 nan 8.190 nan 0.000 0.430 14 S N 7.588 123.151 115.700 -0.229 0.000 2.426 14 S HA 0.443 4.913 4.470 0.001 0.000 0.236 14 S C -2.353 172.250 174.600 0.006 0.000 1.368 14 S CA -1.443 56.720 58.200 -0.061 0.000 1.154 14 S CB 0.664 63.879 63.200 0.025 0.000 1.037 14 S HN 0.604 nan 8.310 nan 0.000 0.481 15 P HA 0.080 nan 4.420 nan 0.000 0.268 15 P C -0.377 177.055 177.300 0.219 0.000 1.205 15 P CA -0.087 63.036 63.100 0.038 0.000 0.771 15 P CB 0.875 32.494 31.700 -0.135 0.000 0.858 16 S N 2.914 118.769 115.700 0.259 0.000 2.448 16 S HA 0.163 4.633 4.470 0.001 0.000 0.279 16 S C 1.575 176.349 174.600 0.291 0.000 1.195 16 S CA -0.858 57.528 58.200 0.310 0.000 1.051 16 S CB -0.821 62.543 63.200 0.272 0.000 0.948 16 S HN 0.411 nan 8.310 nan 0.000 0.493 17 I N 3.753 124.433 120.570 0.182 0.000 3.083 17 I HA -0.045 4.125 4.170 0.001 0.000 0.273 17 I C 1.357 177.428 176.117 -0.078 0.000 1.297 17 I CA 0.886 62.157 61.300 -0.047 0.000 1.452 17 I CB -0.357 37.597 38.000 -0.077 0.000 1.078 17 I HN 0.567 nan 8.210 nan 0.000 0.484 18 L N 0.766 122.054 121.223 0.110 0.000 2.191 18 L HA -0.123 4.218 4.340 0.001 0.000 0.212 18 L C 2.304 179.233 176.870 0.099 0.000 1.103 18 L CA 1.181 56.137 54.840 0.193 0.000 0.769 18 L CB -0.495 41.648 42.059 0.140 0.000 0.908 18 L HN 0.321 nan 8.230 nan 0.000 0.438 19 S N -0.521 115.157 115.700 -0.037 0.000 2.558 19 S HA 0.211 4.681 4.470 0.001 0.000 0.217 19 S C 0.975 175.320 174.600 -0.425 0.000 0.975 19 S CA 0.106 58.256 58.200 -0.083 0.000 0.912 19 S CB 0.000 63.272 63.200 0.119 0.000 0.776 19 S HN 0.374 nan 8.310 nan 0.000 0.526 20 A N 2.355 124.670 122.820 -0.842 0.000 2.280 20 A HA 0.413 4.734 4.320 0.001 0.000 0.268 20 A C 0.359 177.663 177.584 -0.466 0.000 1.111 20 A CA -0.460 50.934 52.037 -1.072 0.000 0.814 20 A CB 0.059 18.337 19.000 -1.204 0.000 1.093 20 A HN 0.273 nan 8.150 nan 0.000 0.498 21 N N 0.132 118.625 118.700 -0.344 0.000 2.420 21 N HA 0.202 4.943 4.740 0.001 0.000 0.249 21 N C -0.190 175.198 175.510 -0.203 0.000 1.033 21 N CA -0.264 52.704 53.050 -0.137 0.000 0.944 21 N CB -0.004 38.453 38.487 -0.050 0.000 1.113 21 N HN 0.465 nan 8.380 nan 0.000 0.502 22 F N 1.305 121.212 119.950 -0.072 0.000 2.451 22 F HA -0.127 4.402 4.527 0.002 0.000 0.299 22 F C 2.426 178.209 175.800 -0.029 0.000 1.101 22 F CA 0.858 58.826 58.000 -0.053 0.000 1.436 22 F CB 0.044 39.015 39.000 -0.049 0.000 1.074 22 F HN 0.575 nan 8.300 nan 0.000 0.553 23 S N 0.363 116.116 115.700 0.088 0.000 2.461 23 S HA -0.115 4.355 4.470 0.001 0.000 0.228 23 S C 0.917 175.528 174.600 0.019 0.000 1.005 23 S CA 0.441 58.676 58.200 0.058 0.000 0.942 23 S CB -0.498 62.730 63.200 0.047 0.000 0.776 23 S HN 0.546 nan 8.310 nan 0.000 0.514 24 K N 0.184 120.574 120.400 -0.017 0.000 3.253 24 K HA 0.433 4.754 4.320 0.001 0.000 0.174 24 K C 0.249 176.808 176.600 -0.068 0.000 1.071 24 K CA -0.503 55.770 56.287 -0.023 0.000 0.836 24 K CB 0.434 32.933 32.500 -0.002 0.000 0.922 24 K HN 0.031 nan 8.250 nan 0.000 0.565 25 L N 1.554 122.707 121.223 -0.118 0.000 2.046 25 L HA -0.034 4.306 4.340 0.001 0.000 0.208 25 L C 2.106 178.921 176.870 -0.092 0.000 1.077 25 L CA 2.413 57.135 54.840 -0.198 0.000 0.747 25 L CB -0.633 41.276 42.059 -0.250 0.000 0.896 25 L HN 0.666 nan 8.230 nan 0.000 0.432 26 G N -1.450 107.327 108.800 -0.039 0.000 2.421 26 G HA2 -0.320 3.640 3.960 0.001 0.000 0.216 26 G HA3 -0.320 3.640 3.960 0.001 0.000 0.216 26 G C 1.504 176.414 174.900 0.016 0.000 1.171 26 G CA 0.773 45.870 45.100 -0.005 0.000 0.775 26 G HN 0.519 nan 8.290 nan 0.000 0.543 27 E N -0.268 119.943 120.200 0.018 0.000 2.051 27 E HA -0.227 4.124 4.350 0.001 0.000 0.192 27 E C 2.475 179.121 176.600 0.077 0.000 0.991 27 E CA 1.338 57.763 56.400 0.041 0.000 0.799 27 E CB -0.126 29.593 29.700 0.033 0.000 0.748 27 E HN 0.414 nan 8.360 nan 0.000 0.449 28 Q N 0.071 119.912 119.800 0.069 0.000 2.135 28 Q HA -0.121 4.220 4.340 0.001 0.000 0.204 28 Q C 1.992 178.108 176.000 0.194 0.000 0.981 28 Q CA 1.403 57.294 55.803 0.147 0.000 0.856 28 Q CB -0.002 28.741 28.738 0.007 0.000 0.902 28 Q HN 0.196 nan 8.270 nan 0.000 0.425 29 V N 0.035 120.011 119.914 0.102 0.000 2.407 29 V HA -0.195 3.925 4.120 0.001 0.000 0.245 29 V C 1.890 178.045 176.094 0.101 0.000 1.041 29 V CA 1.794 64.157 62.300 0.105 0.000 1.040 29 V CB -0.289 31.567 31.823 0.055 0.000 0.671 29 V HN 0.326 nan 8.190 nan 0.000 0.455 30 K N 0.322 120.773 120.400 0.084 0.000 2.147 30 K HA -0.131 4.189 4.320 0.001 0.000 0.205 30 K C 2.227 178.885 176.600 0.097 0.000 1.049 30 K CA 1.400 57.732 56.287 0.076 0.000 0.936 30 K CB -0.373 32.162 32.500 0.059 0.000 0.722 30 K HN 0.488 nan 8.250 nan 0.000 0.446 31 A N 1.972 124.875 122.820 0.138 0.000 1.858 31 A HA -0.155 4.165 4.320 0.001 0.000 0.216 31 A C 2.200 179.907 177.584 0.205 0.000 1.190 31 A CA 1.663 53.815 52.037 0.191 0.000 0.617 31 A CB -0.759 18.424 19.000 0.305 0.000 0.827 31 A HN 0.432 nan 8.150 nan 0.000 0.443 32 I N -2.296 118.365 120.570 0.151 0.000 2.614 32 I HA -0.112 4.059 4.170 0.001 0.000 0.258 32 I C 2.074 178.209 176.117 0.030 0.000 1.189 32 I CA 2.050 63.354 61.300 0.006 0.000 1.462 32 I CB -0.480 37.397 38.000 -0.205 0.000 1.092 32 I HN 0.495 nan 8.210 nan 0.000 0.442 33 E N 1.223 121.462 120.200 0.065 0.000 2.106 33 E HA -0.276 4.074 4.350 0.001 0.000 0.192 33 E C 2.231 178.867 176.600 0.061 0.000 0.984 33 E CA 1.110 57.551 56.400 0.067 0.000 0.806 33 E CB 0.037 29.782 29.700 0.075 0.000 0.750 33 E HN 0.502 nan 8.360 nan 0.000 0.458 34 Q N 0.233 120.072 119.800 0.065 0.000 2.079 34 Q HA 0.020 4.361 4.340 0.001 0.000 0.200 34 Q C 1.871 177.901 176.000 0.050 0.000 0.974 34 Q CA 1.671 57.506 55.803 0.055 0.000 0.840 34 Q CB -0.313 28.459 28.738 0.056 0.000 0.898 34 Q HN 0.364 nan 8.270 nan 0.000 0.430 35 A N -1.041 121.820 122.820 0.067 0.000 2.225 35 A HA 0.186 4.506 4.320 0.001 0.000 0.215 35 A C 1.458 179.059 177.584 0.028 0.000 1.164 35 A CA 1.276 53.350 52.037 0.061 0.000 0.710 35 A CB -0.713 18.356 19.000 0.114 0.000 0.780 35 A HN 0.570 nan 8.150 nan 0.000 0.473 36 G N -2.048 106.768 108.800 0.026 0.000 2.184 36 G HA2 -0.228 3.732 3.960 0.001 0.000 0.206 36 G HA3 -0.228 3.732 3.960 0.001 0.000 0.206 36 G C 0.618 175.529 174.900 0.018 0.000 0.995 36 G CA 0.293 45.405 45.100 0.020 0.000 0.651 36 G HN 1.659 nan 8.290 nan 0.000 0.511 37 C N 0.149 119.452 119.300 0.005 0.000 2.727 37 C HA 0.581 5.041 4.460 0.001 0.000 0.401 37 C C 1.446 176.476 174.990 0.067 0.000 1.294 37 C CA 0.492 59.506 59.018 -0.006 0.000 2.134 37 C CB 0.616 28.335 27.740 -0.035 0.000 2.724 37 C HN 0.425 nan 8.230 nan 0.000 0.677 38 D N 0.235 120.655 120.400 0.033 0.000 2.369 38 D HA 0.123 4.763 4.640 0.001 0.000 0.231 38 D C 0.156 176.593 176.300 0.228 0.000 0.967 38 D CA 1.127 55.225 54.000 0.163 0.000 0.905 38 D CB 0.200 40.946 40.800 -0.089 0.000 1.044 38 D HN 0.690 nan 8.370 nan 0.000 0.487 39 W N 0.668 121.875 121.300 -0.155 0.000 2.992 39 W HA 0.556 5.216 4.660 0.000 0.000 0.342 39 W C -0.537 175.941 176.519 -0.068 0.000 1.176 39 W CA -1.093 56.142 57.345 -0.183 0.000 1.118 39 W CB 0.339 29.622 29.460 -0.295 0.000 1.457 39 W HN -0.328 nan 8.180 nan 0.000 0.573 40 I N 1.556 122.256 120.570 0.217 0.000 2.382 40 I HA 0.122 4.293 4.170 0.001 0.000 0.286 40 I C -0.582 175.641 176.117 0.176 0.000 1.002 40 I CA -0.847 60.551 61.300 0.164 0.000 1.135 40 I CB 1.277 39.341 38.000 0.107 0.000 1.288 40 I HN 0.252 nan 8.210 nan 0.000 0.448 41 H N 5.913 125.048 119.070 0.109 0.000 2.604 41 H HA 0.473 5.030 4.556 0.001 0.000 0.306 41 H C -1.048 174.340 175.328 0.100 0.000 1.075 41 H CA -0.183 55.927 56.048 0.103 0.000 1.357 41 H CB 1.027 30.857 29.762 0.113 0.000 1.426 41 H HN 0.243 nan 8.280 nan 0.000 0.470 42 V N 6.134 125.854 119.914 -0.322 0.000 2.334 42 V HA 0.132 4.253 4.120 0.001 0.000 0.281 42 V C -0.291 175.648 176.094 -0.259 0.000 1.016 42 V CA -0.910 61.288 62.300 -0.170 0.000 0.832 42 V CB 1.253 33.033 31.823 -0.072 0.000 0.999 42 V HN 0.824 nan 8.190 nan 0.000 0.439 43 D N 4.192 124.530 120.400 -0.104 0.000 2.365 43 D HA 0.242 4.882 4.640 0.001 0.000 0.237 43 D C -0.296 175.950 176.300 -0.091 0.000 1.190 43 D CA 0.058 54.010 54.000 -0.080 0.000 0.867 43 D CB 2.137 42.966 40.800 0.049 0.000 1.050 43 D HN 0.267 nan 8.370 nan 0.000 0.491 44 V N 4.563 124.376 119.914 -0.169 0.000 2.348 44 V HA 0.293 4.413 4.120 0.001 0.000 0.270 44 V C 0.468 176.483 176.094 -0.131 0.000 1.037 44 V CA -0.270 61.958 62.300 -0.120 0.000 0.872 44 V CB 0.773 32.482 31.823 -0.190 0.000 1.002 44 V HN 0.369 nan 8.190 nan 0.000 0.464 45 M N 4.216 123.770 119.600 -0.077 0.000 2.383 45 M HA 0.437 4.918 4.480 0.001 0.000 0.325 45 M C -0.025 176.251 176.300 -0.040 0.000 1.092 45 M CA -0.644 54.615 55.300 -0.068 0.000 0.961 45 M CB 2.150 34.703 32.600 -0.079 0.000 1.672 45 M HN 0.710 nan 8.290 nan 0.000 0.438 46 D N 0.134 120.521 120.400 -0.021 0.000 2.398 46 D HA 0.199 4.839 4.640 0.001 0.000 0.210 46 D C 1.137 177.423 176.300 -0.023 0.000 1.094 46 D CA 0.481 54.475 54.000 -0.011 0.000 0.839 46 D CB 0.299 41.105 40.800 0.009 0.000 0.963 46 D HN 0.943 nan 8.370 nan 0.000 0.506 47 G N 0.678 109.451 108.800 -0.044 0.000 2.179 47 G HA2 -0.359 3.601 3.960 0.001 0.000 0.260 47 G HA3 -0.359 3.601 3.960 0.001 0.000 0.260 47 G C 1.346 176.218 174.900 -0.047 0.000 0.977 47 G CA 0.489 45.552 45.100 -0.062 0.000 0.641 47 G HN 0.347 nan 8.290 nan 0.000 0.533 48 R N -1.155 119.339 120.500 -0.010 0.000 2.064 48 R HA 0.352 4.693 4.340 0.001 0.000 0.210 48 R C 2.122 178.441 176.300 0.033 0.000 1.221 48 R CA 0.916 57.024 56.100 0.014 0.000 1.055 48 R CB -1.066 29.259 30.300 0.042 0.000 0.946 48 R HN 0.423 nan 8.270 nan 0.000 0.459 49 F N 2.333 122.232 119.950 -0.085 0.000 2.171 49 F HA -0.079 4.449 4.527 0.001 0.000 0.300 49 F C 0.820 176.555 175.800 -0.107 0.000 1.090 49 F CA 0.539 58.478 58.000 -0.101 0.000 1.293 49 F CB 0.323 39.232 39.000 -0.152 0.000 1.013 49 F HN -0.196 nan 8.300 nan 0.000 0.486 50 V N -2.777 117.043 119.914 -0.156 0.000 2.962 50 V HA 0.458 4.578 4.120 0.001 0.000 0.313 50 V C -2.517 173.412 176.094 -0.274 0.000 1.099 50 V CA -2.038 60.090 62.300 -0.288 0.000 0.971 50 V CB 1.427 33.114 31.823 -0.226 0.000 1.028 50 V HN -0.060 nan 8.190 nan 0.000 0.430 51 P HA 0.229 nan 4.420 nan 0.000 0.238 51 P C -0.605 176.536 177.300 -0.265 0.000 1.714 51 P CA 0.597 63.503 63.100 -0.323 0.000 0.908 51 P CB -0.369 31.085 31.700 -0.409 0.000 1.893 52 N N 0.398 118.979 118.700 -0.200 0.000 2.815 52 N HA 0.327 5.067 4.740 0.001 0.000 0.253 52 N C -1.732 173.711 175.510 -0.112 0.000 1.202 52 N CA -0.588 52.370 53.050 -0.153 0.000 0.925 52 N CB 1.023 39.407 38.487 -0.170 0.000 1.622 52 N HN -0.137 nan 8.380 nan 0.000 0.497 53 I N 1.537 122.049 120.570 -0.097 0.000 2.474 53 I HA 0.435 4.605 4.170 0.001 0.000 0.294 53 I C 0.999 177.057 176.117 -0.098 0.000 1.005 53 I CA -0.465 60.786 61.300 -0.082 0.000 1.113 53 I CB 2.054 40.011 38.000 -0.072 0.000 1.289 53 I HN 0.800 nan 8.210 nan 0.000 0.436 54 T N 3.579 118.080 114.554 -0.089 0.000 3.257 54 T HA 0.518 4.868 4.350 0.001 0.000 0.176 54 T C 0.190 174.816 174.700 -0.123 0.000 0.892 54 T CA -0.138 61.891 62.100 -0.118 0.000 1.147 54 T CB 0.298 69.117 68.868 -0.081 0.000 1.840 54 T HN 0.526 nan 8.240 nan 0.000 0.375 55 I N -0.526 120.015 120.570 -0.048 0.000 2.894 55 I HA 0.870 5.040 4.170 0.001 0.000 0.302 55 I C -0.126 176.046 176.117 0.092 0.000 1.188 55 I CA -1.488 59.809 61.300 -0.005 0.000 1.014 55 I CB 1.993 40.012 38.000 0.031 0.000 1.242 55 I HN 0.613 nan 8.210 nan 0.000 0.430 56 G N 2.566 111.410 108.800 0.073 0.000 2.938 56 G HA2 0.601 4.562 3.960 0.001 0.000 0.258 56 G HA3 0.601 4.562 3.960 0.001 0.000 0.258 56 G C -2.325 172.545 174.900 -0.051 0.000 1.356 56 G CA -1.526 43.623 45.100 0.082 0.000 1.052 56 G HN 0.460 nan 8.290 nan 0.000 0.550 57 P HA -0.130 nan 4.420 nan 0.000 0.217 57 P C 2.246 179.420 177.300 -0.210 0.000 1.151 57 P CA 1.334 64.081 63.100 -0.588 0.000 0.849 57 P CB -0.047 31.203 31.700 -0.750 0.000 0.787 58 L N -3.137 118.001 121.223 -0.142 0.000 2.079 58 L HA -0.120 4.220 4.340 0.001 0.000 0.210 58 L C 1.897 178.757 176.870 -0.017 0.000 1.081 58 L CA 1.775 56.574 54.840 -0.070 0.000 0.752 58 L CB -1.425 40.601 42.059 -0.055 0.000 0.896 58 L HN -0.165 nan 8.230 nan 0.000 0.433 59 V N 0.137 120.062 119.914 0.018 0.000 2.453 59 V HA -0.176 3.944 4.120 0.001 0.000 0.247 59 V C 2.667 178.800 176.094 0.065 0.000 1.048 59 V CA 1.476 63.818 62.300 0.070 0.000 1.049 59 V CB 0.060 31.964 31.823 0.134 0.000 0.672 59 V HN 0.343 nan 8.190 nan 0.000 0.457 60 V N 0.494 120.448 119.914 0.067 0.000 2.358 60 V HA -0.300 3.821 4.120 0.001 0.000 0.246 60 V C 2.248 178.361 176.094 0.031 0.000 1.047 60 V CA 2.454 64.797 62.300 0.072 0.000 1.035 60 V CB -0.645 31.259 31.823 0.134 0.000 0.658 60 V HN 0.662 nan 8.190 nan 0.000 0.452 61 D N 0.291 120.691 120.400 0.000 0.000 2.178 61 D HA -0.169 4.472 4.640 0.001 0.000 0.201 61 D C 2.165 178.466 176.300 0.001 0.000 0.980 61 D CA 1.429 55.423 54.000 -0.011 0.000 0.842 61 D CB -0.003 40.775 40.800 -0.036 0.000 0.948 61 D HN 0.558 nan 8.370 nan 0.000 0.472 62 S N -1.093 114.613 115.700 0.009 0.000 2.528 62 S HA 0.054 4.525 4.470 0.001 0.000 0.219 62 S C 1.882 176.492 174.600 0.017 0.000 0.985 62 S CA -0.031 58.176 58.200 0.013 0.000 0.914 62 S CB -0.168 63.043 63.200 0.018 0.000 0.776 62 S HN 0.307 nan 8.310 nan 0.000 0.526 63 L N 0.369 121.605 121.223 0.022 0.000 2.298 63 L HA 0.263 4.604 4.340 0.001 0.000 0.209 63 L C 2.852 179.735 176.870 0.021 0.000 1.084 63 L CA 0.330 55.183 54.840 0.022 0.000 0.816 63 L CB -0.361 41.714 42.059 0.027 0.000 0.967 63 L HN 0.245 nan 8.230 nan 0.000 0.460 64 R N 1.721 122.232 120.500 0.018 0.000 2.119 64 R HA -0.159 4.182 4.340 0.001 0.000 0.246 64 R C -0.576 175.733 176.300 0.016 0.000 1.146 64 R CA 2.076 58.185 56.100 0.015 0.000 0.962 64 R CB -1.752 28.553 30.300 0.010 0.000 0.863 64 R HN 0.242 nan 8.270 nan 0.000 0.442 65 P HA -0.025 nan 4.420 nan 0.000 0.231 65 P C 1.164 178.475 177.300 0.018 0.000 1.168 65 P CA 0.985 64.094 63.100 0.014 0.000 0.779 65 P CB -0.161 31.545 31.700 0.011 0.000 0.844 66 I N -3.645 116.937 120.570 0.021 0.000 3.793 66 I HA 0.283 4.453 4.170 0.001 0.000 0.315 66 I C 0.169 176.305 176.117 0.032 0.000 1.275 66 I CA 0.183 61.498 61.300 0.024 0.000 1.214 66 I CB -0.009 38.005 38.000 0.022 0.000 1.018 66 I HN -0.202 nan 8.210 nan 0.000 0.439 67 T N -1.122 113.453 114.554 0.035 0.000 2.840 67 T HA 0.225 4.576 4.350 0.001 0.000 0.317 67 T C -0.615 174.113 174.700 0.047 0.000 1.401 67 T CA -0.540 61.587 62.100 0.046 0.000 1.028 67 T CB 1.931 70.832 68.868 0.055 0.000 1.317 67 T HN 0.158 nan 8.240 nan 0.000 0.495 68 D N 1.693 122.129 120.400 0.060 0.000 2.433 68 D HA 0.270 4.910 4.640 0.001 0.000 0.211 68 D C 0.586 176.940 176.300 0.091 0.000 1.114 68 D CA 0.012 54.050 54.000 0.063 0.000 0.837 68 D CB 0.454 41.290 40.800 0.061 0.000 0.984 68 D HN 0.465 nan 8.370 nan 0.000 0.505 69 L N 2.583 123.872 121.223 0.110 0.000 2.467 69 L HA 0.170 4.511 4.340 0.001 0.000 0.270 69 L C -1.904 174.997 176.870 0.051 0.000 1.205 69 L CA -1.234 53.698 54.840 0.154 0.000 0.828 69 L CB 0.158 42.319 42.059 0.170 0.000 1.101 69 L HN -0.153 nan 8.230 nan 0.000 0.479 70 P HA 0.105 nan 4.420 nan 0.000 0.275 70 P C -0.924 176.254 177.300 -0.204 0.000 1.227 70 P CA -0.142 62.813 63.100 -0.241 0.000 0.781 70 P CB 0.727 32.056 31.700 -0.619 0.000 0.906 71 L N 3.054 124.178 121.223 -0.165 0.000 2.261 71 L HA 0.225 4.565 4.340 0.001 0.000 0.289 71 L C 0.700 177.469 176.870 -0.168 0.000 1.059 71 L CA -0.268 54.511 54.840 -0.102 0.000 0.816 71 L CB 0.247 42.279 42.059 -0.045 0.000 1.191 71 L HN 0.300 nan 8.230 nan 0.000 0.431 72 D N 3.764 124.085 120.400 -0.133 0.000 2.456 72 D HA 0.247 4.888 4.640 0.001 0.000 0.219 72 D C -0.665 175.533 176.300 -0.169 0.000 1.126 72 D CA -0.224 53.697 54.000 -0.131 0.000 0.890 72 D CB 1.063 41.925 40.800 0.103 0.000 1.025 72 D HN 0.039 nan 8.370 nan 0.000 0.511 73 V N 5.279 125.085 119.914 -0.181 0.000 2.370 73 V HA 0.209 4.329 4.120 0.001 0.000 0.279 73 V C 0.096 176.083 176.094 -0.178 0.000 1.029 73 V CA -0.787 61.374 62.300 -0.232 0.000 0.870 73 V CB 1.109 32.785 31.823 -0.245 0.000 0.984 73 V HN 0.567 nan 8.190 nan 0.000 0.451 74 H N 5.835 124.713 119.070 -0.321 0.000 2.581 74 H HA 0.412 4.969 4.556 0.001 0.000 0.308 74 H C -1.179 174.049 175.328 -0.166 0.000 1.040 74 H CA -1.228 54.727 56.048 -0.155 0.000 1.231 74 H CB 1.330 31.094 29.762 0.004 0.000 1.396 74 H HN 0.437 nan 8.280 nan 0.000 0.467 75 L N 6.826 128.016 121.223 -0.053 0.000 2.356 75 L HA 0.163 4.504 4.340 0.001 0.000 0.282 75 L C 0.293 177.040 176.870 -0.205 0.000 1.132 75 L CA 0.421 55.129 54.840 -0.219 0.000 0.923 75 L CB 0.107 42.031 42.059 -0.226 0.000 1.278 75 L HN 0.769 nan 8.230 nan 0.000 0.436 76 M N 5.633 125.029 119.600 -0.340 0.000 3.561 76 M HA 0.340 4.821 4.480 0.001 0.000 0.230 76 M C -0.252 175.961 176.300 -0.144 0.000 1.387 76 M CA 0.227 55.355 55.300 -0.288 0.000 1.570 76 M CB -0.237 32.247 32.600 -0.194 0.000 1.057 76 M HN 0.453 nan 8.290 nan 0.000 0.607 77 I N -1.895 118.518 120.570 -0.263 0.000 3.074 77 I HA 0.788 4.958 4.170 0.001 0.000 0.310 77 I C -0.272 175.733 176.117 -0.187 0.000 1.153 77 I CA -1.412 59.817 61.300 -0.118 0.000 0.993 77 I CB 1.814 39.774 38.000 -0.067 0.000 1.237 77 I HN 0.032 nan 8.210 nan 0.000 0.443 78 V N -0.021 119.869 119.914 -0.041 0.000 2.785 78 V HA 0.465 4.586 4.120 0.001 0.000 0.300 78 V C 0.320 176.395 176.094 -0.031 0.000 1.062 78 V CA -0.244 62.037 62.300 -0.031 0.000 1.029 78 V CB 0.871 32.724 31.823 0.050 0.000 1.024 78 V HN 1.038 nan 8.190 nan 0.000 0.477 79 E N 1.910 122.094 120.200 -0.027 0.000 2.210 79 E HA -0.156 4.195 4.350 0.001 0.000 0.201 79 E C -1.609 174.987 176.600 -0.006 0.000 1.339 79 E CA 0.615 57.012 56.400 -0.004 0.000 0.699 79 E CB -0.816 28.893 29.700 0.015 0.000 1.126 79 E HN 0.913 nan 8.360 nan 0.000 0.355 80 P HA -0.230 nan 4.420 nan 0.000 0.219 80 P C 0.992 178.302 177.300 0.017 0.000 1.146 80 P CA 1.647 64.733 63.100 -0.024 0.000 0.808 80 P CB 0.039 31.699 31.700 -0.067 0.000 0.779 81 D N -0.484 119.929 120.400 0.021 0.000 2.264 81 D HA -0.175 4.466 4.640 0.001 0.000 0.208 81 D C 1.658 177.983 176.300 0.041 0.000 0.966 81 D CA 0.729 54.749 54.000 0.033 0.000 0.864 81 D CB -0.424 40.398 40.800 0.037 0.000 0.933 81 D HN 0.161 nan 8.370 nan 0.000 0.499 82 Q N 0.258 120.082 119.800 0.040 0.000 2.119 82 Q HA -0.035 4.306 4.340 0.001 0.000 0.201 82 Q C 1.933 177.962 176.000 0.049 0.000 0.972 82 Q CA 0.949 56.775 55.803 0.037 0.000 0.847 82 Q CB -0.137 28.619 28.738 0.030 0.000 0.903 82 Q HN 0.184 nan 8.270 nan 0.000 0.433 83 R N -0.282 120.269 120.500 0.085 0.000 2.254 83 R HA 0.089 4.430 4.340 0.001 0.000 0.195 83 R C 2.117 178.561 176.300 0.239 0.000 0.957 83 R CA 0.065 56.254 56.100 0.149 0.000 1.024 83 R CB -0.374 30.072 30.300 0.244 0.000 0.952 83 R HN -0.003 nan 8.270 nan 0.000 0.484 84 V N 2.389 122.403 119.914 0.167 0.000 2.231 84 V HA -0.222 3.899 4.120 0.001 0.000 0.248 84 V C -0.884 175.299 176.094 0.149 0.000 1.054 84 V CA 2.481 64.877 62.300 0.160 0.000 1.015 84 V CB -0.906 30.958 31.823 0.068 0.000 0.638 84 V HN 0.269 nan 8.190 nan 0.000 0.444 85 P HA -0.147 nan 4.420 nan 0.000 0.219 85 P C 0.884 178.198 177.300 0.023 0.000 1.146 85 P CA 1.508 64.635 63.100 0.045 0.000 0.808 85 P CB -0.086 31.627 31.700 0.021 0.000 0.779 86 D N -0.675 119.721 120.400 -0.006 0.000 2.144 86 D HA -0.099 4.542 4.640 0.001 0.000 0.200 86 D C 1.832 178.024 176.300 -0.179 0.000 0.978 86 D CA 0.978 54.901 54.000 -0.128 0.000 0.833 86 D CB -0.843 39.812 40.800 -0.241 0.000 0.961 86 D HN 0.192 nan 8.370 nan 0.000 0.470 87 F N 0.600 120.535 119.950 -0.024 0.000 2.259 87 F HA 0.059 4.586 4.527 0.001 0.000 0.298 87 F C 2.359 178.140 175.800 -0.032 0.000 1.088 87 F CA 0.389 58.372 58.000 -0.029 0.000 1.358 87 F CB -0.173 38.807 39.000 -0.033 0.000 1.040 87 F HN -0.076 nan 8.300 nan 0.000 0.505 88 I N -0.441 120.213 120.570 0.140 0.000 2.406 88 I HA -0.230 3.940 4.170 0.001 0.000 0.249 88 I C 2.161 178.295 176.117 0.028 0.000 1.122 88 I CA 1.150 62.490 61.300 0.067 0.000 1.431 88 I CB -0.309 37.718 38.000 0.046 0.000 1.087 88 I HN 0.010 nan 8.210 nan 0.000 0.424 89 K N 0.890 121.295 120.400 0.008 0.000 2.148 89 K HA -0.067 4.254 4.320 0.001 0.000 0.204 89 K C 2.032 178.620 176.600 -0.019 0.000 1.050 89 K CA 1.261 57.541 56.287 -0.013 0.000 0.942 89 K CB -0.132 32.351 32.500 -0.028 0.000 0.724 89 K HN 0.262 nan 8.250 nan 0.000 0.446 90 A N 0.255 123.058 122.820 -0.028 0.000 2.209 90 A HA 0.083 4.404 4.320 0.001 0.000 0.212 90 A C 1.279 178.865 177.584 0.003 0.000 1.158 90 A CA 1.117 53.136 52.037 -0.031 0.000 0.742 90 A CB -0.328 18.630 19.000 -0.072 0.000 0.790 90 A HN 0.426 nan 8.150 nan 0.000 0.472 91 G N -2.359 106.449 108.800 0.014 0.000 2.135 91 G HA2 0.201 4.162 3.960 0.001 0.000 0.183 91 G HA3 0.201 4.162 3.960 0.001 0.000 0.183 91 G C 0.217 175.122 174.900 0.009 0.000 1.004 91 G CA 0.083 45.189 45.100 0.010 0.000 0.677 91 G HN 1.473 nan 8.290 nan 0.000 0.512 92 A N -0.109 122.730 122.820 0.031 0.000 2.401 92 A HA 0.614 4.935 4.320 0.001 0.000 0.259 92 A C 1.050 178.604 177.584 -0.051 0.000 1.103 92 A CA 0.579 52.618 52.037 0.003 0.000 0.789 92 A CB 0.415 19.443 19.000 0.048 0.000 1.035 92 A HN 0.223 nan 8.150 nan 0.000 0.491 93 D N 1.036 121.366 120.400 -0.117 0.000 2.324 93 D HA 0.151 4.792 4.640 0.001 0.000 0.212 93 D C -0.005 176.173 176.300 -0.203 0.000 0.984 93 D CA 1.162 55.065 54.000 -0.163 0.000 0.885 93 D CB 0.372 41.032 40.800 -0.232 0.000 0.996 93 D HN 0.541 nan 8.370 nan 0.000 0.505 94 I N 1.473 121.902 120.570 -0.235 0.000 2.478 94 I HA 0.197 4.368 4.170 0.001 0.000 0.287 94 I C -0.915 175.108 176.117 -0.157 0.000 1.042 94 I CA -0.712 60.450 61.300 -0.230 0.000 1.067 94 I CB 2.977 40.759 38.000 -0.363 0.000 1.233 94 I HN -0.390 nan 8.210 nan 0.000 0.431 95 V N 4.809 124.654 119.914 -0.115 0.000 2.350 95 V HA 0.352 4.472 4.120 0.001 0.000 0.285 95 V C -0.052 175.994 176.094 -0.080 0.000 1.014 95 V CA -0.394 61.841 62.300 -0.108 0.000 0.831 95 V CB 1.533 33.304 31.823 -0.086 0.000 1.000 95 V HN 0.742 nan 8.190 nan 0.000 0.433 96 S N 4.133 119.796 115.700 -0.061 0.000 2.462 96 S HA 0.709 5.179 4.470 0.001 0.000 0.294 96 S C -0.142 174.471 174.600 0.021 0.000 1.144 96 S CA -0.601 57.579 58.200 -0.033 0.000 1.088 96 S CB 1.688 64.854 63.200 -0.058 0.000 1.009 96 S HN 0.762 nan 8.310 nan 0.000 0.484 97 V N 0.780 120.689 119.914 -0.007 0.000 2.715 97 V HA 0.560 4.680 4.120 0.001 0.000 0.310 97 V C -0.251 175.845 176.094 0.004 0.000 1.054 97 V CA -0.938 61.374 62.300 0.021 0.000 0.928 97 V CB 1.141 32.954 31.823 -0.016 0.000 1.007 97 V HN 0.861 nan 8.190 nan 0.000 0.437 98 H N 1.647 120.661 119.070 -0.094 0.000 2.732 98 H HA 0.151 4.708 4.556 0.001 0.000 0.351 98 H C 1.098 176.398 175.328 -0.047 0.000 1.090 98 H CA 0.621 56.626 56.048 -0.073 0.000 1.431 98 H CB 1.762 31.399 29.762 -0.209 0.000 1.447 98 H HN 1.173 nan 8.280 nan 0.000 0.582 99 C N 1.071 120.408 119.300 0.063 0.000 2.563 99 C HA 0.106 4.567 4.460 0.001 0.000 0.268 99 C C 0.612 175.659 174.990 0.094 0.000 1.365 99 C CA -0.578 58.475 59.018 0.059 0.000 1.754 99 C CB -0.729 27.035 27.740 0.040 0.000 1.932 99 C HN 0.671 nan 8.230 nan 0.000 0.536 100 E N 1.494 121.795 120.200 0.167 0.000 2.481 100 E HA 0.046 4.397 4.350 0.001 0.000 0.263 100 E C 1.042 177.719 176.600 0.128 0.000 0.992 100 E CA 0.327 56.839 56.400 0.186 0.000 0.938 100 E CB 0.358 30.256 29.700 0.329 0.000 0.933 100 E HN 0.417 nan 8.360 nan 0.000 0.453 101 Q N 1.686 121.544 119.800 0.097 0.000 2.226 101 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 101 Q C 1.403 177.446 176.000 0.071 0.000 0.975 101 Q CA 1.727 57.563 55.803 0.055 0.000 0.866 101 Q CB -0.108 28.651 28.738 0.035 0.000 0.915 101 Q HN 0.601 nan 8.270 nan 0.000 0.440 102 S N -1.901 113.880 115.700 0.135 0.000 2.603 102 S HA 0.018 4.489 4.470 0.001 0.000 0.229 102 S C 1.702 176.416 174.600 0.191 0.000 0.972 102 S CA 0.701 59.001 58.200 0.167 0.000 0.935 102 S CB 0.148 63.471 63.200 0.205 0.000 0.769 102 S HN 0.260 nan 8.310 nan 0.000 0.536 103 S N 0.795 116.550 115.700 0.091 0.000 2.811 103 S HA 0.258 4.729 4.470 0.001 0.000 0.237 103 S C 0.317 174.873 174.600 -0.074 0.000 1.038 103 S CA 0.316 58.448 58.200 -0.113 0.000 0.881 103 S CB 0.070 62.963 63.200 -0.511 0.000 0.815 103 S HN 0.532 nan 8.310 nan 0.000 0.582 104 T N 1.594 116.123 114.554 -0.042 0.000 2.841 104 T HA 0.574 4.925 4.350 0.001 0.000 0.283 104 T C 0.798 175.479 174.700 -0.031 0.000 1.000 104 T CA -0.573 61.514 62.100 -0.022 0.000 0.977 104 T CB 1.796 70.660 68.868 -0.007 0.000 0.979 104 T HN 0.204 nan 8.240 nan 0.000 0.446 105 I N 0.603 121.134 120.570 -0.065 0.000 2.385 105 I HA 0.007 4.178 4.170 0.001 0.000 0.244 105 I C 0.784 176.706 176.117 -0.324 0.000 1.089 105 I CA 0.491 61.665 61.300 -0.210 0.000 1.410 105 I CB 0.049 37.874 38.000 -0.292 0.000 1.117 105 I HN 0.602 nan 8.210 nan 0.000 0.429 106 H N 2.588 121.679 119.070 0.035 0.000 2.652 106 H HA 0.211 4.767 4.556 0.001 0.000 0.233 106 H C 1.267 176.633 175.328 0.063 0.000 1.762 106 H CA -0.104 55.973 56.048 0.049 0.000 1.285 106 H CB 0.859 30.648 29.762 0.045 0.000 1.668 106 H HN 0.289 nan 8.280 nan 0.000 0.550 107 L N 1.045 122.336 121.223 0.114 0.000 1.997 107 L HA -0.285 4.056 4.340 0.001 0.000 0.216 107 L C 2.629 179.574 176.870 0.126 0.000 1.074 107 L CA 1.542 56.441 54.840 0.098 0.000 0.763 107 L CB -0.313 41.798 42.059 0.086 0.000 0.890 107 L HN 0.640 nan 8.230 nan 0.000 0.434 108 H N -0.117 119.001 119.070 0.079 0.000 2.319 108 H HA -0.219 4.337 4.556 0.001 0.000 0.299 108 H C 2.396 177.762 175.328 0.062 0.000 1.092 108 H CA 1.876 57.968 56.048 0.073 0.000 1.302 108 H CB 0.041 29.851 29.762 0.080 0.000 1.373 108 H HN 0.219 nan 8.280 nan 0.000 0.497 109 R N 0.341 120.979 120.500 0.229 0.000 2.075 109 R HA -0.086 4.255 4.340 0.001 0.000 0.232 109 R C 2.133 178.466 176.300 0.054 0.000 1.126 109 R CA 1.635 57.816 56.100 0.135 0.000 0.963 109 R CB -0.641 29.726 30.300 0.112 0.000 0.858 109 R HN 0.353 nan 8.270 nan 0.000 0.435 110 T N 2.076 116.667 114.554 0.062 0.000 2.746 110 T HA -0.097 4.253 4.350 0.001 0.000 0.267 110 T C 1.910 176.605 174.700 -0.008 0.000 1.039 110 T CA 1.194 63.312 62.100 0.030 0.000 1.142 110 T CB -0.079 68.810 68.868 0.036 0.000 0.866 110 T HN 0.089 nan 8.240 nan 0.000 0.444 111 I N 2.233 122.781 120.570 -0.036 0.000 2.179 111 I HA -0.134 4.037 4.170 0.001 0.000 0.242 111 I C 2.239 178.308 176.117 -0.079 0.000 1.088 111 I CA 1.258 62.516 61.300 -0.070 0.000 1.357 111 I CB -1.205 36.726 38.000 -0.115 0.000 1.051 111 I HN 0.267 nan 8.210 nan 0.000 0.409 112 N N 0.617 119.254 118.700 -0.106 0.000 2.244 112 N HA -0.211 4.530 4.740 0.001 0.000 0.183 112 N C 1.843 177.335 175.510 -0.029 0.000 1.016 112 N CA 0.845 53.850 53.050 -0.075 0.000 0.866 112 N CB -0.250 38.195 38.487 -0.071 0.000 0.980 112 N HN 0.527 nan 8.380 nan 0.000 0.430 113 Q N 0.931 120.722 119.800 -0.014 0.000 2.084 113 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 113 Q C 2.064 178.062 176.000 -0.004 0.000 0.978 113 Q CA 0.974 56.777 55.803 -0.001 0.000 0.844 113 Q CB -0.014 28.730 28.738 0.009 0.000 0.898 113 Q HN 0.361 nan 8.270 nan 0.000 0.426 114 I N 0.608 121.171 120.570 -0.011 0.000 2.179 114 I HA -0.307 3.864 4.170 0.001 0.000 0.242 114 I C 2.332 178.440 176.117 -0.014 0.000 1.088 114 I CA 1.455 62.748 61.300 -0.012 0.000 1.357 114 I CB -0.228 37.758 38.000 -0.022 0.000 1.051 114 I HN 0.160 nan 8.210 nan 0.000 0.409 115 K N 0.522 120.911 120.400 -0.020 0.000 2.057 115 K HA -0.106 4.215 4.320 0.001 0.000 0.207 115 K C 2.261 178.856 176.600 -0.008 0.000 1.049 115 K CA 1.575 57.853 56.287 -0.016 0.000 0.931 115 K CB -0.206 32.282 32.500 -0.020 0.000 0.714 115 K HN 0.135 nan 8.250 nan 0.000 0.440 116 S N 1.029 116.725 115.700 -0.007 0.000 2.400 116 S HA -0.097 4.374 4.470 0.001 0.000 0.232 116 S C 1.433 176.034 174.600 0.000 0.000 1.025 116 S CA 0.985 59.185 58.200 -0.001 0.000 0.993 116 S CB -0.092 63.109 63.200 0.001 0.000 0.808 116 S HN 0.098 nan 8.310 nan 0.000 0.478 117 L N 0.557 121.780 121.223 0.000 0.000 2.599 117 L HA 0.253 4.593 4.340 0.001 0.000 0.230 117 L C 1.732 178.602 176.870 -0.000 0.000 1.141 117 L CA 0.842 55.684 54.840 0.002 0.000 0.877 117 L CB -1.127 40.936 42.059 0.007 0.000 1.009 117 L HN 0.459 nan 8.230 nan 0.000 0.447 118 G N -1.684 107.114 108.800 -0.003 0.000 2.157 118 G HA2 -0.152 3.809 3.960 0.001 0.000 0.239 118 G HA3 -0.152 3.809 3.960 0.001 0.000 0.239 118 G C 0.463 175.354 174.900 -0.014 0.000 0.982 118 G CA 0.200 45.297 45.100 -0.006 0.000 0.650 118 G HN 0.667 nan 8.290 nan 0.000 0.527 119 A N -0.454 122.354 122.820 -0.020 0.000 2.282 119 A HA 0.837 5.158 4.320 0.001 0.000 0.324 119 A C 0.197 177.756 177.584 -0.042 0.000 1.119 119 A CA -0.561 51.453 52.037 -0.038 0.000 0.880 119 A CB 0.910 19.885 19.000 -0.041 0.000 1.294 119 A HN 0.124 nan 8.150 nan 0.000 0.493 120 K N 0.624 120.983 120.400 -0.068 0.000 2.201 120 K HA 0.547 4.867 4.320 0.001 0.000 0.278 120 K C -0.214 176.354 176.600 -0.054 0.000 1.027 120 K CA -0.026 56.229 56.287 -0.053 0.000 0.909 120 K CB 1.367 33.816 32.500 -0.084 0.000 1.062 120 K HN 0.722 nan 8.250 nan 0.000 0.465 121 A N 2.054 124.857 122.820 -0.028 0.000 2.301 121 A HA 0.673 4.994 4.320 0.001 0.000 0.298 121 A C 0.276 177.849 177.584 -0.019 0.000 1.185 121 A CA -0.316 51.702 52.037 -0.031 0.000 0.830 121 A CB 0.804 19.785 19.000 -0.032 0.000 1.112 121 A HN 0.664 nan 8.150 nan 0.000 0.508 122 G N 0.213 108.994 108.800 -0.032 0.000 2.519 122 G HA2 0.598 4.559 3.960 0.001 0.000 0.307 122 G HA3 0.598 4.559 3.960 0.001 0.000 0.307 122 G C -0.943 173.928 174.900 -0.048 0.000 1.266 122 G CA -0.501 44.582 45.100 -0.028 0.000 0.970 122 G HN 1.135 nan 8.290 nan 0.000 0.481 123 V N 0.052 119.933 119.914 -0.055 0.000 2.628 123 V HA 0.747 4.867 4.120 0.001 0.000 0.306 123 V C -0.101 175.907 176.094 -0.144 0.000 1.045 123 V CA -0.945 61.309 62.300 -0.077 0.000 0.905 123 V CB 1.367 33.163 31.823 -0.045 0.000 0.997 123 V HN 0.570 nan 8.190 nan 0.000 0.436 124 V N 4.314 124.080 119.914 -0.246 0.000 2.715 124 V HA 0.647 4.768 4.120 0.001 0.000 0.310 124 V C -0.613 175.289 176.094 -0.320 0.000 1.054 124 V CA -0.638 61.414 62.300 -0.413 0.000 0.928 124 V CB 1.813 33.122 31.823 -0.856 0.000 1.007 124 V HN 0.705 nan 8.190 nan 0.000 0.437 125 L N 3.214 124.320 121.223 -0.195 0.000 2.381 125 L HA 0.528 4.869 4.340 0.001 0.000 0.274 125 L C -0.014 176.877 176.870 0.036 0.000 0.988 125 L CA -0.321 54.493 54.840 -0.043 0.000 0.824 125 L CB 1.829 43.876 42.059 -0.021 0.000 1.263 125 L HN 0.509 nan 8.230 nan 0.000 0.410 126 N N 3.341 122.132 118.700 0.152 0.000 2.399 126 N HA 0.192 4.932 4.740 0.001 0.000 0.250 126 N C -1.718 173.832 175.510 0.067 0.000 1.272 126 N CA -1.586 51.568 53.050 0.174 0.000 0.928 126 N CB 0.633 39.239 38.487 0.200 0.000 1.158 126 N HN 0.278 nan 8.380 nan 0.000 0.463 127 P HA -0.119 nan 4.420 nan 0.000 0.216 127 P C 0.937 178.224 177.300 -0.021 0.000 1.154 127 P CA 1.625 64.711 63.100 -0.023 0.000 0.865 127 P CB 0.076 31.745 31.700 -0.052 0.000 0.789 128 G N -2.204 106.591 108.800 -0.008 0.000 2.920 128 G HA2 -0.031 3.930 3.960 0.001 0.000 0.208 128 G HA3 -0.031 3.930 3.960 0.001 0.000 0.208 128 G C 0.212 175.119 174.900 0.010 0.000 1.159 128 G CA 0.211 45.306 45.100 -0.009 0.000 0.784 128 G HN 0.217 nan 8.290 nan 0.000 0.535 129 T N 3.474 118.045 114.554 0.028 0.000 2.780 129 T HA 0.408 4.759 4.350 0.001 0.000 0.294 129 T C -2.178 172.536 174.700 0.023 0.000 0.949 129 T CA -0.947 61.176 62.100 0.039 0.000 1.074 129 T CB 2.224 71.133 68.868 0.067 0.000 0.910 129 T HN 0.040 nan 8.240 nan 0.000 0.501 130 P HA 0.246 nan 4.420 nan 0.000 0.276 130 P C 0.701 178.011 177.300 0.018 0.000 1.244 130 P CA -0.539 62.571 63.100 0.016 0.000 0.801 130 P CB 1.112 32.822 31.700 0.017 0.000 1.006 131 L N 0.851 122.081 121.223 0.012 0.000 2.265 131 L HA -0.145 4.196 4.340 0.001 0.000 0.215 131 L C 2.476 179.357 176.870 0.018 0.000 1.117 131 L CA 1.904 56.749 54.840 0.010 0.000 0.782 131 L CB -1.291 40.769 42.059 0.002 0.000 0.914 131 L HN 0.496 nan 8.230 nan 0.000 0.441 132 T N -2.340 112.230 114.554 0.026 0.000 2.803 132 T HA -0.209 4.142 4.350 0.001 0.000 0.269 132 T C 1.984 176.722 174.700 0.062 0.000 1.052 132 T CA 0.995 63.121 62.100 0.043 0.000 1.136 132 T CB -0.425 68.471 68.868 0.046 0.000 0.864 132 T HN 0.366 nan 8.240 nan 0.000 0.467 133 A N 2.196 125.048 122.820 0.053 0.000 1.978 133 A HA 0.079 4.400 4.320 0.001 0.000 0.220 133 A C 2.321 179.945 177.584 0.068 0.000 1.170 133 A CA 1.534 53.607 52.037 0.061 0.000 0.636 133 A CB -0.835 18.197 19.000 0.053 0.000 0.810 133 A HN 0.889 nan 8.150 nan 0.000 0.448 134 I N -3.846 116.753 120.570 0.049 0.000 3.976 134 I HA 0.240 4.411 4.170 0.001 0.000 0.337 134 I C 1.501 177.637 176.117 0.033 0.000 1.359 134 I CA 0.693 62.018 61.300 0.043 0.000 1.098 134 I CB -0.058 37.952 38.000 0.017 0.000 1.027 134 I HN 0.354 nan 8.210 nan 0.000 0.394 135 E N 1.972 122.189 120.200 0.029 0.000 2.065 135 E HA -0.282 4.069 4.350 0.001 0.000 0.201 135 E C 1.107 177.597 176.600 -0.185 0.000 1.016 135 E CA 1.996 58.356 56.400 -0.068 0.000 0.818 135 E CB -0.271 29.395 29.700 -0.057 0.000 0.749 135 E HN 0.709 nan 8.360 nan 0.000 0.453 136 Y N -0.862 119.466 120.300 0.047 0.000 2.462 136 Y HA 0.114 4.665 4.550 0.001 0.000 0.293 136 Y C 1.240 177.212 175.900 0.119 0.000 1.195 136 Y CA -0.030 58.112 58.100 0.069 0.000 1.276 136 Y CB 1.000 39.494 38.460 0.057 0.000 1.082 136 Y HN 0.009 nan 8.280 nan 0.000 0.514 137 V N -1.190 118.808 119.914 0.141 0.000 3.485 137 V HA -0.002 4.118 4.120 0.001 0.000 0.280 137 V C 1.513 177.626 176.094 0.031 0.000 1.495 137 V CA 0.204 62.572 62.300 0.114 0.000 1.018 137 V CB 0.420 32.304 31.823 0.102 0.000 0.818 137 V HN 0.248 nan 8.190 nan 0.000 0.436 138 L N 1.768 122.993 121.223 0.004 0.000 2.127 138 L HA -0.152 4.188 4.340 0.001 0.000 0.211 138 L C 2.168 179.028 176.870 -0.018 0.000 1.089 138 L CA 2.678 57.507 54.840 -0.018 0.000 0.757 138 L CB -0.515 41.519 42.059 -0.042 0.000 0.899 138 L HN 0.644 nan 8.230 nan 0.000 0.434 139 D N -1.636 118.754 120.400 -0.016 0.000 2.347 139 D HA -0.039 4.602 4.640 0.001 0.000 0.213 139 D C 1.577 177.877 176.300 -0.001 0.000 0.985 139 D CA 0.936 54.930 54.000 -0.009 0.000 0.879 139 D CB 0.143 40.941 40.800 -0.003 0.000 0.919 139 D HN 0.398 nan 8.370 nan 0.000 0.526 140 A N 0.819 123.635 122.820 -0.006 0.000 2.167 140 A HA 0.279 4.600 4.320 0.001 0.000 0.208 140 A C 1.260 178.827 177.584 -0.028 0.000 1.198 140 A CA 0.260 52.280 52.037 -0.029 0.000 0.863 140 A CB -0.031 18.917 19.000 -0.087 0.000 0.904 140 A HN 0.197 nan 8.150 nan 0.000 0.484 141 V N -1.934 117.971 119.914 -0.016 0.000 2.881 141 V HA 0.325 4.445 4.120 0.001 0.000 0.303 141 V C 0.180 176.290 176.094 0.027 0.000 1.070 141 V CA -0.080 62.219 62.300 -0.001 0.000 1.074 141 V CB 0.908 32.732 31.823 0.001 0.000 1.012 141 V HN 0.276 nan 8.190 nan 0.000 0.482 142 D N 1.535 121.966 120.400 0.052 0.000 2.366 142 D HA 0.278 4.918 4.640 0.001 0.000 0.205 142 D C 0.152 176.578 176.300 0.210 0.000 1.022 142 D CA 0.768 54.836 54.000 0.115 0.000 0.868 142 D CB 1.250 42.119 40.800 0.115 0.000 0.953 142 D HN 0.595 nan 8.370 nan 0.000 0.514 143 L N 0.208 121.521 121.223 0.150 0.000 2.506 143 L HA 0.423 4.764 4.340 0.001 0.000 0.257 143 L C -1.948 174.976 176.870 0.090 0.000 0.964 143 L CA -0.649 54.307 54.840 0.193 0.000 0.836 143 L CB 2.596 44.763 42.059 0.180 0.000 1.384 143 L HN -0.380 nan 8.230 nan 0.000 0.410 144 V N 4.619 124.585 119.914 0.088 0.000 2.531 144 V HA 0.463 4.584 4.120 0.001 0.000 0.301 144 V C -0.538 175.559 176.094 0.005 0.000 1.034 144 V CA -0.470 61.843 62.300 0.023 0.000 0.865 144 V CB 1.806 33.640 31.823 0.018 0.000 0.995 144 V HN 0.613 nan 8.190 nan 0.000 0.424 145 L N 5.549 126.734 121.223 -0.063 0.000 2.305 145 L HA 0.627 4.968 4.340 0.001 0.000 0.284 145 L C -1.214 175.593 176.870 -0.104 0.000 1.013 145 L CA -0.668 54.112 54.840 -0.100 0.000 0.819 145 L CB 1.532 43.466 42.059 -0.209 0.000 1.227 145 L HN 0.544 nan 8.230 nan 0.000 0.417 146 I N 5.677 126.211 120.570 -0.060 0.000 2.312 146 I HA 0.273 4.443 4.170 0.001 0.000 0.290 146 I C 0.062 176.158 176.117 -0.034 0.000 1.008 146 I CA -0.133 61.140 61.300 -0.044 0.000 1.226 146 I CB 1.432 39.419 38.000 -0.021 0.000 1.371 146 I HN 0.486 nan 8.210 nan 0.000 0.468 147 M N 5.271 124.860 119.600 -0.018 0.000 2.146 147 M HA 0.167 4.648 4.480 0.001 0.000 0.352 147 M C 0.846 177.130 176.300 -0.027 0.000 1.343 147 M CA 0.155 55.469 55.300 0.023 0.000 1.115 147 M CB 0.677 33.341 32.600 0.107 0.000 1.657 147 M HN 0.662 nan 8.290 nan 0.000 0.471 148 S N 2.003 117.675 115.700 -0.047 0.000 2.574 148 S HA 0.469 4.940 4.470 0.001 0.000 0.242 148 S C 0.163 174.654 174.600 -0.181 0.000 0.982 148 S CA -0.563 57.513 58.200 -0.207 0.000 0.977 148 S CB 0.169 63.205 63.200 -0.273 0.000 0.814 148 S HN 0.503 nan 8.310 nan 0.000 0.464 149 V N 1.406 121.292 119.914 -0.046 0.000 3.077 149 V HA 0.343 4.464 4.120 0.001 0.000 0.299 149 V C -1.562 174.563 176.094 0.052 0.000 1.276 149 V CA -1.048 61.253 62.300 0.002 0.000 0.993 149 V CB 2.219 34.080 31.823 0.063 0.000 1.076 149 V HN 0.376 nan 8.190 nan 0.000 0.434 150 N N 5.425 124.153 118.700 0.047 0.000 2.405 150 N HA 0.240 4.981 4.740 0.001 0.000 0.260 150 N C -2.502 173.170 175.510 0.269 0.000 1.152 150 N CA -0.837 52.270 53.050 0.095 0.000 0.948 150 N CB 1.299 39.731 38.487 -0.092 0.000 1.111 150 N HN 0.438 nan 8.380 nan 0.000 0.485 151 P HA 0.010 nan 4.420 nan 0.000 0.265 151 P C 0.829 178.221 177.300 0.155 0.000 1.193 151 P CA 0.443 63.684 63.100 0.235 0.000 0.765 151 P CB 0.699 32.557 31.700 0.263 0.000 0.823 152 G N 1.609 110.430 108.800 0.035 0.000 2.205 152 G HA2 -0.263 3.697 3.960 0.001 0.000 0.261 152 G HA3 -0.263 3.697 3.960 0.001 0.000 0.261 152 G C -0.085 174.627 174.900 -0.312 0.000 0.980 152 G CA -0.196 44.798 45.100 -0.176 0.000 0.632 152 G HN 0.440 nan 8.290 nan 0.000 0.533 153 F N 0.891 120.835 119.950 -0.010 0.000 2.411 153 F HA 0.662 5.190 4.527 0.001 0.000 0.324 153 F C 1.227 177.028 175.800 0.002 0.000 1.086 153 F CA 0.005 57.998 58.000 -0.012 0.000 1.028 153 F CB 1.081 40.069 39.000 -0.020 0.000 1.284 153 F HN 0.197 nan 8.300 nan 0.000 0.501 154 G N -1.083 107.835 108.800 0.197 0.000 2.461 154 G HA2 0.458 4.419 3.960 0.001 0.000 0.329 154 G HA3 0.458 4.419 3.960 0.001 0.000 0.329 154 G C 0.262 175.227 174.900 0.108 0.000 1.170 154 G CA -0.464 44.705 45.100 0.115 0.000 0.935 154 G HN 1.238 nan 8.290 nan 0.000 0.492 155 G N -0.307 108.539 108.800 0.077 0.000 2.272 155 G HA2 -0.190 3.770 3.960 0.001 0.000 0.280 155 G HA3 -0.190 3.770 3.960 0.001 0.000 0.280 155 G C 0.098 175.032 174.900 0.058 0.000 1.067 155 G CA -0.019 45.117 45.100 0.059 0.000 0.902 155 G HN 0.621 nan 8.290 nan 0.000 0.500 156 Q N 0.390 120.233 119.800 0.071 0.000 2.347 156 Q HA 0.570 4.911 4.340 0.001 0.000 0.262 156 Q C 0.277 176.319 176.000 0.070 0.000 0.980 156 Q CA 0.112 55.955 55.803 0.066 0.000 0.867 156 Q CB 1.806 30.599 28.738 0.091 0.000 1.242 156 Q HN 0.797 nan 8.270 nan 0.000 0.453 157 S N 1.410 117.147 115.700 0.062 0.000 2.568 157 S HA 0.556 5.027 4.470 0.001 0.000 0.302 157 S C -0.177 174.491 174.600 0.113 0.000 1.082 157 S CA -0.820 57.435 58.200 0.093 0.000 1.009 157 S CB 1.126 64.374 63.200 0.079 0.000 1.069 157 S HN 0.484 nan 8.310 nan 0.000 0.500 158 F N 1.949 121.896 119.950 -0.005 0.000 2.537 158 F HA 0.092 4.619 4.527 0.001 0.000 0.402 158 F C 0.005 175.794 175.800 -0.018 0.000 1.005 158 F CA -0.117 57.874 58.000 -0.016 0.000 1.203 158 F CB -0.071 38.908 39.000 -0.034 0.000 0.955 158 F HN 0.463 nan 8.300 nan 0.000 0.547 159 I N 7.055 127.229 120.570 -0.659 0.000 2.291 159 I HA 0.051 4.222 4.170 0.001 0.000 0.292 159 I C 1.077 176.813 176.117 -0.635 0.000 1.064 159 I CA -0.299 60.721 61.300 -0.467 0.000 1.269 159 I CB 1.159 38.963 38.000 -0.327 0.000 1.418 159 I HN 0.667 nan 8.210 nan 0.000 0.485 160 E N 3.327 123.385 120.200 -0.237 0.000 2.086 160 E HA -0.259 4.092 4.350 0.001 0.000 0.200 160 E C 2.187 178.743 176.600 -0.074 0.000 1.012 160 E CA 2.231 58.612 56.400 -0.032 0.000 0.812 160 E CB 0.050 29.786 29.700 0.060 0.000 0.743 160 E HN 0.752 nan 8.360 nan 0.000 0.453 161 S N -0.174 115.468 115.700 -0.097 0.000 2.440 161 S HA -0.233 4.238 4.470 0.001 0.000 0.240 161 S C 1.656 176.206 174.600 -0.085 0.000 1.014 161 S CA 1.032 59.189 58.200 -0.071 0.000 0.980 161 S CB -0.309 62.849 63.200 -0.069 0.000 0.775 161 S HN 0.202 nan 8.310 nan 0.000 0.499 162 Q N 0.841 120.543 119.800 -0.163 0.000 2.297 162 Q HA 0.111 4.452 4.340 0.001 0.000 0.204 162 Q C 2.414 178.386 176.000 -0.048 0.000 0.962 162 Q CA 0.910 56.629 55.803 -0.139 0.000 0.879 162 Q CB -0.827 27.764 28.738 -0.246 0.000 0.947 162 Q HN 0.604 nan 8.270 nan 0.000 0.462 163 V N 1.677 121.596 119.914 0.008 0.000 2.407 163 V HA -0.246 3.875 4.120 0.001 0.000 0.248 163 V C 2.471 178.586 176.094 0.035 0.000 1.055 163 V CA 1.843 64.188 62.300 0.075 0.000 1.049 163 V CB -0.597 31.298 31.823 0.120 0.000 0.662 163 V HN 0.348 nan 8.190 nan 0.000 0.455 164 K N 0.696 121.106 120.400 0.016 0.000 2.057 164 K HA -0.258 4.062 4.320 0.001 0.000 0.207 164 K C 2.320 178.922 176.600 0.004 0.000 1.049 164 K CA 1.974 58.267 56.287 0.010 0.000 0.931 164 K CB -0.196 32.306 32.500 0.002 0.000 0.714 164 K HN 0.409 nan 8.250 nan 0.000 0.440 165 K N 0.722 121.119 120.400 -0.006 0.000 2.097 165 K HA -0.121 4.199 4.320 0.001 0.000 0.206 165 K C 2.160 178.759 176.600 -0.000 0.000 1.049 165 K CA 1.419 57.701 56.287 -0.008 0.000 0.933 165 K CB -0.098 32.390 32.500 -0.019 0.000 0.717 165 K HN 0.181 nan 8.250 nan 0.000 0.442 166 I N 0.211 120.785 120.570 0.007 0.000 2.202 166 I HA -0.262 3.909 4.170 0.001 0.000 0.242 166 I C 2.585 178.710 176.117 0.014 0.000 1.091 166 I CA 1.061 62.369 61.300 0.015 0.000 1.368 166 I CB -0.406 37.612 38.000 0.030 0.000 1.058 166 I HN 0.227 nan 8.210 nan 0.000 0.410 167 S N 0.736 116.446 115.700 0.016 0.000 2.359 167 S HA -0.236 4.234 4.470 0.001 0.000 0.224 167 S C 1.755 176.359 174.600 0.007 0.000 1.035 167 S CA 1.954 60.162 58.200 0.014 0.000 1.018 167 S CB -0.327 62.883 63.200 0.018 0.000 0.876 167 S HN 0.369 nan 8.310 nan 0.000 0.448 168 D N 0.946 121.349 120.400 0.005 0.000 2.144 168 D HA -0.080 4.561 4.640 0.001 0.000 0.199 168 D C 1.895 178.193 176.300 -0.002 0.000 0.984 168 D CA 0.864 54.864 54.000 0.001 0.000 0.834 168 D CB -0.539 40.261 40.800 -0.000 0.000 0.955 168 D HN 0.373 nan 8.370 nan 0.000 0.465 169 L N 0.911 122.133 121.223 -0.001 0.000 2.046 169 L HA -0.107 4.234 4.340 0.001 0.000 0.208 169 L C 2.124 178.990 176.870 -0.005 0.000 1.077 169 L CA 1.544 56.382 54.840 -0.004 0.000 0.747 169 L CB -0.260 41.799 42.059 -0.000 0.000 0.896 169 L HN -0.200 nan 8.230 nan 0.000 0.432 170 R N 0.422 120.921 120.500 -0.002 0.000 2.070 170 R HA -0.141 4.200 4.340 0.001 0.000 0.233 170 R C 2.248 178.542 176.300 -0.009 0.000 1.137 170 R CA 1.663 57.760 56.100 -0.005 0.000 0.945 170 R CB -0.548 29.752 30.300 -0.001 0.000 0.845 170 R HN 0.462 nan 8.270 nan 0.000 0.430 171 K N 0.103 120.499 120.400 -0.007 0.000 2.074 171 K HA -0.128 4.193 4.320 0.001 0.000 0.209 171 K C 2.202 178.794 176.600 -0.013 0.000 1.048 171 K CA 1.615 57.897 56.287 -0.008 0.000 0.926 171 K CB -0.281 32.216 32.500 -0.005 0.000 0.713 171 K HN 0.205 nan 8.250 nan 0.000 0.444 172 I N 0.676 121.238 120.570 -0.015 0.000 2.315 172 I HA -0.307 3.863 4.170 0.001 0.000 0.248 172 I C 2.405 178.506 176.117 -0.026 0.000 1.117 172 I CA 0.824 62.112 61.300 -0.021 0.000 1.404 172 I CB -0.389 37.597 38.000 -0.022 0.000 1.071 172 I HN 0.246 nan 8.210 nan 0.000 0.419 173 C N 0.756 120.042 119.300 -0.023 0.000 2.435 173 C HA -0.043 4.417 4.460 0.001 0.000 0.279 173 C C 3.179 178.152 174.990 -0.028 0.000 1.321 173 C CA 0.761 59.762 59.018 -0.027 0.000 1.752 173 C CB -1.132 26.593 27.740 -0.026 0.000 1.959 173 C HN 0.582 nan 8.230 nan 0.000 0.500 174 A N 1.077 123.883 122.820 -0.024 0.000 1.858 174 A HA -0.200 4.120 4.320 0.001 0.000 0.216 174 A C 1.996 179.567 177.584 -0.021 0.000 1.190 174 A CA 1.725 53.749 52.037 -0.022 0.000 0.617 174 A CB -0.644 18.345 19.000 -0.018 0.000 0.827 174 A HN 0.681 nan 8.150 nan 0.000 0.443 175 E N -0.349 119.839 120.200 -0.020 0.000 2.070 175 E HA -0.212 4.139 4.350 0.001 0.000 0.197 175 E C 2.068 178.654 176.600 -0.023 0.000 1.004 175 E CA 1.375 57.763 56.400 -0.020 0.000 0.805 175 E CB -0.222 29.466 29.700 -0.020 0.000 0.744 175 E HN 0.514 nan 8.360 nan 0.000 0.451 176 R N -0.250 120.232 120.500 -0.029 0.000 2.297 176 R HA 0.082 4.423 4.340 0.001 0.000 0.197 176 R C 0.965 177.248 176.300 -0.028 0.000 0.943 176 R CA 0.647 56.728 56.100 -0.032 0.000 1.038 176 R CB 0.253 30.527 30.300 -0.043 0.000 0.957 176 R HN 0.218 nan 8.270 nan 0.000 0.484 177 G N 2.235 111.018 108.800 -0.027 0.000 2.333 177 G HA2 -0.252 3.709 3.960 0.001 0.000 0.296 177 G HA3 -0.252 3.709 3.960 0.001 0.000 0.296 177 G C -0.265 174.617 174.900 -0.031 0.000 1.059 177 G CA 0.035 45.118 45.100 -0.027 0.000 1.050 177 G HN 0.174 nan 8.290 nan 0.000 0.508 178 L N -0.492 120.711 121.223 -0.035 0.000 2.354 178 L HA 0.656 4.997 4.340 0.001 0.000 0.269 178 L C 0.235 177.076 176.870 -0.049 0.000 1.005 178 L CA -1.217 53.600 54.840 -0.037 0.000 0.819 178 L CB 2.218 44.257 42.059 -0.033 0.000 1.311 178 L HN 0.131 nan 8.230 nan 0.000 0.423 179 N N 2.121 120.783 118.700 -0.064 0.000 2.703 179 N HA 0.281 5.022 4.740 0.001 0.000 0.283 179 N C -2.663 172.768 175.510 -0.132 0.000 1.851 179 N CA -1.253 51.738 53.050 -0.099 0.000 0.826 179 N CB 0.911 39.326 38.487 -0.120 0.000 1.239 179 N HN 0.258 nan 8.380 nan 0.000 0.495 180 P HA 0.240 nan 4.420 nan 0.000 0.278 180 P C -0.161 177.133 177.300 -0.011 0.000 1.258 180 P CA -0.336 62.748 63.100 -0.026 0.000 0.811 180 P CB 1.006 32.729 31.700 0.037 0.000 1.063 181 W N 0.472 121.807 121.300 0.058 0.000 2.158 181 W HA 0.267 4.928 4.660 0.002 0.000 0.339 181 W C 0.494 177.038 176.519 0.042 0.000 1.294 181 W CA 0.020 57.412 57.345 0.077 0.000 1.231 181 W CB 0.072 29.636 29.460 0.174 0.000 1.143 181 W HN 0.102 nan 8.180 nan 0.000 0.571 182 I N 2.873 123.606 120.570 0.272 0.000 2.405 182 I HA 0.136 4.307 4.170 0.001 0.000 0.280 182 I C -0.054 176.139 176.117 0.126 0.000 1.027 182 I CA -0.686 60.701 61.300 0.145 0.000 1.161 182 I CB 0.865 38.911 38.000 0.077 0.000 1.300 182 I HN 0.420 nan 8.210 nan 0.000 0.463 183 E N 5.365 125.622 120.200 0.096 0.000 2.248 183 E HA 0.645 4.996 4.350 0.001 0.000 0.272 183 E C -1.393 175.201 176.600 -0.010 0.000 1.008 183 E CA -0.597 55.819 56.400 0.028 0.000 0.856 183 E CB 1.955 31.671 29.700 0.026 0.000 1.120 183 E HN 0.289 nan 8.360 nan 0.000 0.397 184 V N 2.856 122.751 119.914 -0.033 0.000 2.789 184 V HA 0.375 4.495 4.120 0.001 0.000 0.311 184 V C -1.058 175.014 176.094 -0.037 0.000 1.073 184 V CA -0.787 61.506 62.300 -0.011 0.000 0.921 184 V CB 2.088 33.935 31.823 0.040 0.000 1.009 184 V HN 0.749 nan 8.190 nan 0.000 0.426 185 D N 2.066 122.461 120.400 -0.008 0.000 2.890 185 D HA 0.646 5.287 4.640 0.001 0.000 0.233 185 D C -0.387 175.954 176.300 0.068 0.000 1.306 185 D CA 0.446 54.444 54.000 -0.002 0.000 0.929 185 D CB 1.794 42.569 40.800 -0.041 0.000 1.512 185 D HN 1.061 nan 8.370 nan 0.000 0.568 186 G N 1.806 110.666 108.800 0.100 0.000 2.486 186 G HA2 0.504 4.465 3.960 0.001 0.000 0.220 186 G HA3 0.504 4.465 3.960 0.001 0.000 0.220 186 G C 0.632 175.659 174.900 0.210 0.000 1.313 186 G CA 0.097 45.275 45.100 0.131 0.000 1.187 186 G HN 1.345 nan 8.290 nan 0.000 0.599 187 G N -0.635 108.262 108.800 0.161 0.000 2.225 187 G HA2 0.014 3.974 3.960 0.001 0.000 0.267 187 G HA3 0.014 3.974 3.960 0.001 0.000 0.267 187 G C 0.492 175.460 174.900 0.113 0.000 1.024 187 G CA 0.623 45.822 45.100 0.164 0.000 0.784 187 G HN 1.730 nan 8.290 nan 0.000 0.507 188 V N 0.375 120.327 119.914 0.064 0.000 2.406 188 V HA 0.751 4.871 4.120 0.001 0.000 0.272 188 V C 0.993 177.047 176.094 -0.065 0.000 1.043 188 V CA 0.507 62.776 62.300 -0.052 0.000 0.915 188 V CB 1.244 33.049 31.823 -0.030 0.000 0.988 188 V HN 0.806 nan 8.190 nan 0.000 0.466 189 G N 5.105 113.841 108.800 -0.106 0.000 2.798 189 G HA2 0.588 4.548 3.960 0.001 0.000 0.286 189 G HA3 0.588 4.548 3.960 0.001 0.000 0.286 189 G C -2.148 172.708 174.900 -0.074 0.000 1.389 189 G CA -0.884 44.174 45.100 -0.070 0.000 0.894 189 G HN 0.413 nan 8.290 nan 0.000 0.488 190 P HA -0.087 nan 4.420 nan 0.000 0.220 190 P C 1.220 178.523 177.300 0.005 0.000 1.148 190 P CA 1.000 64.088 63.100 -0.020 0.000 0.803 190 P CB 0.278 31.971 31.700 -0.011 0.000 0.782 191 K N 0.757 121.155 120.400 -0.004 0.000 2.459 191 K HA -0.018 4.302 4.320 0.001 0.000 0.193 191 K C 0.782 177.401 176.600 0.031 0.000 1.030 191 K CA 0.922 57.229 56.287 0.034 0.000 1.026 191 K CB -0.831 31.680 32.500 0.018 0.000 0.809 191 K HN 0.238 nan 8.250 nan 0.000 0.504 192 N N -0.705 117.916 118.700 -0.132 0.000 2.036 192 N HA 0.151 4.891 4.740 0.001 0.000 0.228 192 N C 1.150 176.313 175.510 -0.579 0.000 1.368 192 N CA 0.382 53.166 53.050 -0.445 0.000 0.846 192 N CB 0.092 38.267 38.487 -0.519 0.000 1.145 192 N HN 0.043 nan 8.380 nan 0.000 0.502 193 A N 0.868 123.518 122.820 -0.283 0.000 2.070 193 A HA -0.131 4.190 4.320 0.001 0.000 0.220 193 A C 1.817 179.300 177.584 -0.168 0.000 1.159 193 A CA 1.343 53.251 52.037 -0.215 0.000 0.656 193 A CB -1.159 17.782 19.000 -0.099 0.000 0.800 193 A HN 0.527 nan 8.150 nan 0.000 0.453 194 Y N -0.319 119.921 120.300 -0.099 0.000 2.207 194 Y HA -0.154 4.396 4.550 0.001 0.000 0.287 194 Y C 1.911 177.776 175.900 -0.059 0.000 1.156 194 Y CA 1.407 59.468 58.100 -0.067 0.000 1.182 194 Y CB -0.698 37.728 38.460 -0.056 0.000 0.979 194 Y HN 0.172 nan 8.280 nan 0.000 0.521 195 K N 0.805 120.830 120.400 -0.626 0.000 2.020 195 K HA -0.183 4.138 4.320 0.001 0.000 0.212 195 K C 2.203 178.735 176.600 -0.113 0.000 1.050 195 K CA 2.592 58.655 56.287 -0.372 0.000 0.929 195 K CB -0.587 31.587 32.500 -0.543 0.000 0.714 195 K HN 0.488 nan 8.250 nan 0.000 0.443 196 V N -1.213 118.626 119.914 -0.124 0.000 2.719 196 V HA -0.090 4.030 4.120 0.001 0.000 0.252 196 V C 1.927 178.022 176.094 0.001 0.000 1.065 196 V CA 1.081 63.376 62.300 -0.009 0.000 1.086 196 V CB -0.556 31.283 31.823 0.026 0.000 0.700 196 V HN 0.186 nan 8.190 nan 0.000 0.467 197 I N 0.758 121.323 120.570 -0.008 0.000 2.202 197 I HA -0.176 3.995 4.170 0.001 0.000 0.242 197 I C 2.833 178.970 176.117 0.033 0.000 1.091 197 I CA 2.082 63.392 61.300 0.017 0.000 1.368 197 I CB -0.475 37.541 38.000 0.026 0.000 1.058 197 I HN 0.307 nan 8.210 nan 0.000 0.410 198 E N 1.031 121.264 120.200 0.054 0.000 2.070 198 E HA -0.266 4.085 4.350 0.001 0.000 0.197 198 E C 2.299 178.923 176.600 0.040 0.000 1.004 198 E CA 1.484 57.919 56.400 0.058 0.000 0.805 198 E CB -0.265 29.488 29.700 0.090 0.000 0.744 198 E HN 0.526 nan 8.360 nan 0.000 0.451 199 A N -0.170 122.673 122.820 0.038 0.000 2.076 199 A HA -0.032 4.288 4.320 0.001 0.000 0.220 199 A C 1.893 179.492 177.584 0.025 0.000 1.160 199 A CA 1.643 53.700 52.037 0.033 0.000 0.653 199 A CB -0.290 18.733 19.000 0.039 0.000 0.801 199 A HN 0.445 nan 8.150 nan 0.000 0.455 200 G N -3.324 105.490 108.800 0.023 0.000 2.273 200 G HA2 0.262 4.223 3.960 0.001 0.000 0.162 200 G HA3 0.262 4.223 3.960 0.001 0.000 0.162 200 G C 0.254 175.168 174.900 0.024 0.000 1.006 200 G CA 0.022 45.133 45.100 0.018 0.000 0.704 200 G HN 1.420 nan 8.290 nan 0.000 0.487 201 A N 0.911 123.748 122.820 0.028 0.000 2.409 201 A HA 0.581 4.901 4.320 0.001 0.000 0.267 201 A C 1.049 178.657 177.584 0.040 0.000 1.127 201 A CA 0.640 52.699 52.037 0.036 0.000 0.795 201 A CB 0.192 19.209 19.000 0.027 0.000 1.061 201 A HN 0.859 nan 8.150 nan 0.000 0.502 202 N N 1.145 119.893 118.700 0.080 0.000 2.184 202 N HA 0.347 5.088 4.740 0.001 0.000 0.206 202 N C -0.252 175.314 175.510 0.094 0.000 1.151 202 N CA 0.573 53.688 53.050 0.108 0.000 0.878 202 N CB 0.664 39.239 38.487 0.147 0.000 1.014 202 N HN 0.629 nan 8.380 nan 0.000 0.512 203 A N 0.901 123.728 122.820 0.011 0.000 2.385 203 A HA 0.674 4.995 4.320 0.001 0.000 0.290 203 A C -1.244 176.240 177.584 -0.167 0.000 1.094 203 A CA -0.683 51.230 52.037 -0.207 0.000 0.729 203 A CB 0.784 19.618 19.000 -0.275 0.000 1.194 203 A HN 0.182 nan 8.150 nan 0.000 0.442 204 L N 2.883 123.982 121.223 -0.207 0.000 2.341 204 L HA 0.609 4.949 4.340 0.001 0.000 0.278 204 L C -0.646 176.119 176.870 -0.176 0.000 1.005 204 L CA -1.086 53.664 54.840 -0.150 0.000 0.818 204 L CB 1.914 43.904 42.059 -0.114 0.000 1.259 204 L HN 0.387 nan 8.230 nan 0.000 0.418 205 V N 2.397 122.212 119.914 -0.165 0.000 2.427 205 V HA 0.793 4.913 4.120 0.001 0.000 0.286 205 V C 0.141 176.183 176.094 -0.087 0.000 1.034 205 V CA -0.312 61.877 62.300 -0.184 0.000 0.893 205 V CB 1.495 33.097 31.823 -0.368 0.000 0.982 205 V HN 0.888 nan 8.190 nan 0.000 0.452 206 A N 3.255 126.045 122.820 -0.051 0.000 2.455 206 A HA 0.869 5.190 4.320 0.001 0.000 0.300 206 A C 0.382 177.991 177.584 0.040 0.000 1.040 206 A CA 0.161 52.188 52.037 -0.015 0.000 0.697 206 A CB 1.958 20.925 19.000 -0.055 0.000 1.265 206 A HN 0.883 nan 8.150 nan 0.000 0.407 207 G N 0.164 109.018 108.800 0.090 0.000 2.478 207 G HA2 0.268 4.229 3.960 0.001 0.000 0.211 207 G HA3 0.268 4.229 3.960 0.001 0.000 0.211 207 G C 1.601 176.614 174.900 0.189 0.000 1.726 207 G CA 1.143 46.358 45.100 0.192 0.000 0.725 207 G HN 1.364 nan 8.290 nan 0.000 0.654 208 S N 1.454 117.239 115.700 0.141 0.000 2.400 208 S HA 0.030 4.500 4.470 0.001 0.000 0.232 208 S C 2.513 177.161 174.600 0.080 0.000 1.025 208 S CA 1.683 59.958 58.200 0.125 0.000 0.993 208 S CB -0.507 62.751 63.200 0.098 0.000 0.808 208 S HN 0.715 nan 8.310 nan 0.000 0.478 209 A N 1.323 124.167 122.820 0.040 0.000 1.972 209 A HA 0.077 4.398 4.320 0.001 0.000 0.219 209 A C 2.450 180.012 177.584 -0.036 0.000 1.169 209 A CA 1.721 53.760 52.037 0.003 0.000 0.635 209 A CB -0.832 18.158 19.000 -0.016 0.000 0.810 209 A HN 1.011 nan 8.150 nan 0.000 0.446 210 V N -3.811 116.037 119.914 -0.111 0.000 2.690 210 V HA 0.136 4.256 4.120 0.001 0.000 0.240 210 V C 2.008 177.867 176.094 -0.391 0.000 1.078 210 V CA 1.066 63.195 62.300 -0.284 0.000 1.102 210 V CB -0.711 30.832 31.823 -0.466 0.000 0.800 210 V HN 0.281 nan 8.190 nan 0.000 0.479 211 F N 2.607 122.448 119.950 -0.181 0.000 2.325 211 F HA 0.285 4.812 4.527 -0.000 0.000 0.299 211 F C 2.384 178.236 175.800 0.086 0.000 1.090 211 F CA 1.560 59.472 58.000 -0.147 0.000 1.392 211 F CB -0.751 38.181 39.000 -0.114 0.000 1.053 211 F HN 0.364 nan 8.300 nan 0.000 0.521 212 G N -0.732 108.200 108.800 0.220 0.000 3.042 212 G HA2 0.370 4.331 3.960 0.001 0.000 0.212 212 G HA3 0.370 4.331 3.960 0.001 0.000 0.212 212 G C 0.445 175.435 174.900 0.151 0.000 1.166 212 G CA 0.373 45.581 45.100 0.179 0.000 0.767 212 G HN 0.347 nan 8.290 nan 0.000 0.546 213 A N 1.022 123.943 122.820 0.167 0.000 2.293 213 A HA 0.659 4.980 4.320 0.001 0.000 0.302 213 A C -0.316 177.357 177.584 0.148 0.000 1.119 213 A CA -1.205 50.912 52.037 0.134 0.000 0.823 213 A CB 1.214 20.277 19.000 0.105 0.000 1.097 213 A HN 0.080 nan 8.150 nan 0.000 0.491 214 P HA -0.093 nan 4.420 nan 0.000 0.216 214 P C -0.061 177.225 177.300 -0.024 0.000 1.153 214 P CA 1.206 64.320 63.100 0.023 0.000 0.848 214 P CB 0.187 31.895 31.700 0.013 0.000 0.787 215 D N -1.949 118.459 120.400 0.013 0.000 2.502 215 D HA 0.073 4.713 4.640 0.001 0.000 0.249 215 D C 0.557 176.924 176.300 0.111 0.000 1.092 215 D CA -0.701 53.290 54.000 -0.015 0.000 0.839 215 D CB 1.260 42.053 40.800 -0.013 0.000 1.264 215 D HN -0.201 nan 8.370 nan 0.000 0.511 216 Y N 2.264 122.532 120.300 -0.053 0.000 2.133 216 Y HA -0.093 4.458 4.550 0.002 0.000 0.287 216 Y C 2.480 178.330 175.900 -0.084 0.000 1.134 216 Y CA 1.184 59.225 58.100 -0.097 0.000 1.133 216 Y CB -1.184 37.206 38.460 -0.117 0.000 0.987 216 Y HN 0.590 nan 8.280 nan 0.000 0.502 217 A N 0.004 122.891 122.820 0.112 0.000 1.978 217 A HA -0.214 4.107 4.320 0.001 0.000 0.220 217 A C 2.172 179.769 177.584 0.022 0.000 1.170 217 A CA 1.853 53.917 52.037 0.045 0.000 0.636 217 A CB -0.648 18.369 19.000 0.029 0.000 0.810 217 A HN 0.533 nan 8.150 nan 0.000 0.448 218 E N -0.508 119.707 120.200 0.025 0.000 2.046 218 E HA -0.029 4.322 4.350 0.001 0.000 0.190 218 E C 2.382 178.985 176.600 0.006 0.000 0.982 218 E CA 0.793 57.200 56.400 0.012 0.000 0.800 218 E CB -0.247 29.460 29.700 0.012 0.000 0.756 218 E HN 0.609 nan 8.360 nan 0.000 0.449 219 A N 1.232 124.060 122.820 0.012 0.000 1.877 219 A HA -0.188 4.133 4.320 0.001 0.000 0.216 219 A C 2.160 179.722 177.584 -0.037 0.000 1.186 219 A CA 1.130 53.161 52.037 -0.010 0.000 0.620 219 A CB -0.629 18.365 19.000 -0.010 0.000 0.822 219 A HN 0.153 nan 8.150 nan 0.000 0.443 220 I N -0.660 119.883 120.570 -0.046 0.000 2.179 220 I HA -0.272 3.898 4.170 0.001 0.000 0.242 220 I C 2.597 178.689 176.117 -0.041 0.000 1.088 220 I CA 1.941 63.204 61.300 -0.062 0.000 1.357 220 I CB -0.292 37.670 38.000 -0.063 0.000 1.051 220 I HN 0.407 nan 8.210 nan 0.000 0.409 221 K N 1.186 121.572 120.400 -0.023 0.000 2.026 221 K HA -0.149 4.172 4.320 0.001 0.000 0.208 221 K C 2.098 178.688 176.600 -0.016 0.000 1.048 221 K CA 1.631 57.908 56.287 -0.016 0.000 0.929 221 K CB -0.419 32.076 32.500 -0.008 0.000 0.713 221 K HN 0.353 nan 8.250 nan 0.000 0.439 222 G N 0.936 109.727 108.800 -0.014 0.000 2.479 222 G HA2 -0.193 3.767 3.960 0.001 0.000 0.220 222 G HA3 -0.193 3.767 3.960 0.001 0.000 0.220 222 G C 1.394 176.285 174.900 -0.014 0.000 1.115 222 G CA 0.710 45.804 45.100 -0.010 0.000 0.757 222 G HN 0.280 nan 8.290 nan 0.000 0.560 223 I N 0.470 121.023 120.570 -0.027 0.000 2.296 223 I HA -0.037 4.134 4.170 0.001 0.000 0.242 223 I C 2.564 178.663 176.117 -0.031 0.000 1.087 223 I CA 1.062 62.340 61.300 -0.037 0.000 1.393 223 I CB -0.003 37.961 38.000 -0.060 0.000 1.093 223 I HN 0.184 nan 8.210 nan 0.000 0.421 224 K N 0.406 120.786 120.400 -0.033 0.000 2.504 224 K HA -0.026 4.295 4.320 0.001 0.000 0.195 224 K C 1.128 177.722 176.600 -0.010 0.000 1.036 224 K CA 1.367 57.639 56.287 -0.026 0.000 0.984 224 K CB -0.431 32.051 32.500 -0.030 0.000 0.788 224 K HN 0.374 nan 8.250 nan 0.000 0.488 225 T N -2.594 111.956 114.554 -0.006 0.000 3.145 225 T HA 0.096 4.446 4.350 0.001 0.000 0.281 225 T C 0.261 174.966 174.700 0.007 0.000 1.003 225 T CA -0.647 61.453 62.100 -0.001 0.000 0.901 225 T CB 0.398 69.263 68.868 -0.005 0.000 1.112 225 T HN 0.064 nan 8.240 nan 0.000 0.535 226 S N 1.688 117.401 115.700 0.022 0.000 2.525 226 S HA 0.308 4.779 4.470 0.001 0.000 0.285 226 S C -0.284 174.359 174.600 0.071 0.000 1.283 226 S CA -0.119 58.115 58.200 0.058 0.000 1.072 226 S CB -0.008 63.244 63.200 0.087 0.000 0.867 226 S HN 0.531 nan 8.310 nan 0.000 0.492 227 K N 2.814 123.217 120.400 0.005 0.000 2.385 227 K HA 0.320 4.640 4.320 0.001 0.000 0.248 227 K C -0.507 175.868 176.600 -0.374 0.000 0.955 227 K CA -0.971 55.261 56.287 -0.092 0.000 0.816 227 K CB 1.616 34.065 32.500 -0.085 0.000 1.250 227 K HN 0.655 nan 8.250 nan 0.000 0.434 228 R N 3.287 123.458 120.500 -0.548 0.000 2.458 228 R HA 0.053 4.393 4.340 0.001 0.000 0.303 228 R C -1.919 174.070 176.300 -0.519 0.000 1.013 228 R CA -0.781 54.742 56.100 -0.962 0.000 1.026 228 R CB 0.187 30.181 30.300 -0.510 0.000 0.948 228 R HN 0.315 nan 8.270 nan 0.000 0.417 229 P HA -0.025 nan 4.420 nan 0.000 0.267 229 P C -0.552 176.649 177.300 -0.165 0.000 1.209 229 P CA 0.054 63.012 63.100 -0.236 0.000 0.763 229 P CB 0.934 32.532 31.700 -0.169 0.000 0.816 230 E N 0.000 120.130 120.200 -0.117 0.000 2.725 230 E HA 0.000 4.351 4.350 0.001 0.000 0.291 230 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 230 E CB 0.000 29.663 29.700 -0.063 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440