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 1s44_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIPNFVVPGK cASVDRNKLW AEQTPNRNSY AGVWYQFALT NNPYQLIEKc DATA SEQUENCE VRNEYSFDGK QFVIKSTGIA YDGNLLKRNG KLYPNPFGEP HLSIDYENSF DATA SEQUENCE AAPLVILETD YSNYAcLYSc IDYNFGYHSD FSFIFSRSAN LADQYVKKcE DATA SEQUENCE AAFKNINVDT TRFVKTVQGS ScPYDTQKTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.534 176.600 -0.110 0.000 0.988 2 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 2 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 3 I N -0.081 120.415 120.570 -0.125 0.000 3.002 3 I HA 0.682 4.851 4.170 -0.001 0.000 0.310 3 I C -2.612 173.364 176.117 -0.236 0.000 1.087 3 I CA -2.412 58.774 61.300 -0.191 0.000 1.017 3 I CB 1.505 39.373 38.000 -0.221 0.000 1.226 3 I HN -0.310 nan 8.210 nan 0.000 0.443 4 P HA 0.167 nan 4.420 nan 0.000 0.269 4 P C -0.183 176.806 177.300 -0.520 0.000 1.209 4 P CA -0.201 62.577 63.100 -0.537 0.000 0.776 4 P CB 0.326 31.422 31.700 -1.005 0.000 0.876 5 N N 1.208 119.687 118.700 -0.370 0.000 2.550 5 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 5 N C 0.639 176.051 175.510 -0.163 0.000 1.110 5 N CA 0.691 53.621 53.050 -0.199 0.000 0.912 5 N CB -1.002 37.438 38.487 -0.079 0.000 0.968 5 N HN 0.495 nan 8.380 nan 0.000 0.448 6 F N -2.149 117.743 119.950 -0.097 0.000 2.727 6 F HA 0.496 5.022 4.527 -0.001 0.000 0.302 6 F C -0.206 175.498 175.800 -0.159 0.000 1.097 6 F CA -0.991 56.900 58.000 -0.182 0.000 1.330 6 F CB -0.224 38.656 39.000 -0.201 0.000 1.084 6 F HN -0.195 nan 8.300 nan 0.000 0.578 7 V N 3.017 122.779 119.914 -0.254 0.000 2.311 7 V HA 0.447 4.566 4.120 -0.001 0.000 0.275 7 V C -0.272 175.836 176.094 0.024 0.000 1.022 7 V CA -0.865 61.403 62.300 -0.054 0.000 0.830 7 V CB 1.157 32.895 31.823 -0.141 0.000 1.012 7 V HN 0.059 nan 8.190 nan 0.000 0.452 8 V N 7.238 127.137 119.914 -0.025 0.000 2.540 8 V HA 0.459 4.579 4.120 -0.001 0.000 0.302 8 V C -2.431 173.594 176.094 -0.114 0.000 1.035 8 V CA -2.392 59.835 62.300 -0.123 0.000 0.873 8 V CB 2.236 33.797 31.823 -0.437 0.000 0.992 8 V HN 0.614 nan 8.190 nan 0.000 0.428 9 P HA 0.375 nan 4.420 nan 0.000 0.267 9 P C 0.491 177.696 177.300 -0.158 0.000 1.200 9 P CA 1.365 64.125 63.100 -0.567 0.000 0.772 9 P CB 0.509 31.935 31.700 -0.456 0.000 0.855 10 G N 0.917 109.622 108.800 -0.158 0.000 2.660 10 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.247 10 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.247 10 G C -0.999 173.984 174.900 0.138 0.000 1.328 10 G CA -0.400 44.700 45.100 0.000 0.000 0.884 10 G HN 0.784 nan 8.290 nan 0.000 0.531 11 K N -1.133 119.245 120.400 -0.037 0.000 2.098 11 K HA 0.645 4.964 4.320 -0.001 0.000 0.258 11 K C 0.426 176.726 176.600 -0.499 0.000 0.973 11 K CA -0.436 55.755 56.287 -0.160 0.000 0.898 11 K CB 1.207 33.640 32.500 -0.112 0.000 1.057 11 K HN 0.784 nan 8.250 nan 0.000 0.447 12 c N 2.415 120.732 118.600 -0.471 0.000 2.437 12 c HA 0.125 4.694 4.570 -0.001 0.000 0.399 12 c C 1.053 174.999 174.090 -0.240 0.000 1.478 12 c CA -0.222 55.855 56.329 -0.421 0.000 1.538 12 c CB -1.445 40.959 42.510 -0.177 0.000 2.506 12 c HN 0.811 nan 8.230 nan 0.000 0.603 13 A N 4.357 127.064 122.820 -0.188 0.000 2.346 13 A HA 0.455 4.774 4.320 -0.001 0.000 0.252 13 A C 0.555 178.105 177.584 -0.057 0.000 1.089 13 A CA -0.053 51.920 52.037 -0.106 0.000 0.797 13 A CB 0.208 19.156 19.000 -0.088 0.000 1.047 13 A HN 0.868 nan 8.150 nan 0.000 0.494 14 S N -0.554 115.116 115.700 -0.050 0.000 2.523 14 S HA 0.349 4.818 4.470 -0.001 0.000 0.275 14 S C 0.846 175.425 174.600 -0.036 0.000 1.281 14 S CA 0.103 58.283 58.200 -0.033 0.000 1.050 14 S CB 0.988 64.169 63.200 -0.030 0.000 0.937 14 S HN 1.400 nan 8.310 nan 0.000 0.492 15 V N -0.295 119.606 119.914 -0.021 0.000 3.253 15 V HA 0.343 4.462 4.120 -0.001 0.000 0.320 15 V C -0.030 176.053 176.094 -0.019 0.000 1.442 15 V CA -0.375 61.901 62.300 -0.041 0.000 1.097 15 V CB -0.699 31.103 31.823 -0.035 0.000 1.008 15 V HN 0.833 nan 8.190 nan 0.000 0.463 16 D N 1.666 122.064 120.400 -0.003 0.000 3.038 16 D HA -0.216 4.423 4.640 -0.001 0.000 0.229 16 D C 1.211 177.535 176.300 0.039 0.000 1.182 16 D CA 1.132 55.139 54.000 0.013 0.000 0.852 16 D CB -0.574 40.228 40.800 0.004 0.000 0.932 16 D HN 0.653 nan 8.370 nan 0.000 0.406 17 R N 0.821 121.355 120.500 0.057 0.000 2.115 17 R HA -0.061 4.278 4.340 -0.001 0.000 0.230 17 R C 1.824 178.205 176.300 0.134 0.000 1.111 17 R CA 1.060 57.221 56.100 0.102 0.000 0.976 17 R CB -0.131 30.232 30.300 0.104 0.000 0.870 17 R HN 0.374 nan 8.270 nan 0.000 0.445 18 N N 1.070 119.823 118.700 0.089 0.000 2.120 18 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 18 N C 1.589 177.183 175.510 0.140 0.000 1.024 18 N CA 1.071 54.184 53.050 0.105 0.000 0.852 18 N CB -0.142 38.378 38.487 0.055 0.000 1.003 18 N HN 0.226 nan 8.380 nan 0.000 0.424 19 K N 1.244 121.701 120.400 0.094 0.000 2.026 19 K HA -0.048 4.271 4.320 -0.001 0.000 0.208 19 K C 2.116 178.768 176.600 0.087 0.000 1.048 19 K CA 0.747 57.079 56.287 0.074 0.000 0.929 19 K CB -0.138 32.387 32.500 0.043 0.000 0.713 19 K HN 0.098 nan 8.250 nan 0.000 0.439 20 L N -0.079 121.202 121.223 0.098 0.000 2.017 20 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 20 L C 2.579 179.524 176.870 0.125 0.000 1.073 20 L CA 1.324 56.215 54.840 0.085 0.000 0.745 20 L CB -0.641 41.462 42.059 0.074 0.000 0.894 20 L HN 0.472 nan 8.230 nan 0.000 0.432 21 W N 1.168 122.470 121.300 0.003 0.000 2.355 21 W HA -0.245 4.414 4.660 -0.001 0.000 0.309 21 W C 2.461 178.984 176.519 0.007 0.000 1.206 21 W CA 1.800 59.150 57.345 0.008 0.000 1.284 21 W CB -0.027 29.445 29.460 0.020 0.000 1.145 21 W HN 0.194 nan 8.180 nan 0.000 0.502 22 A N 0.738 123.655 122.820 0.161 0.000 1.902 22 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 22 A C 1.793 179.359 177.584 -0.030 0.000 1.181 22 A CA 1.957 54.025 52.037 0.051 0.000 0.623 22 A CB -0.981 18.074 19.000 0.092 0.000 0.818 22 A HN 0.474 nan 8.150 nan 0.000 0.443 23 E N -0.617 119.578 120.200 -0.007 0.000 2.153 23 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 23 E C 2.191 178.765 176.600 -0.044 0.000 0.988 23 E CA 1.400 57.793 56.400 -0.013 0.000 0.811 23 E CB -0.129 29.579 29.700 0.015 0.000 0.746 23 E HN 0.757 nan 8.360 nan 0.000 0.466 24 Q N -0.380 119.358 119.800 -0.103 0.000 2.302 24 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 24 Q C 2.329 178.157 176.000 -0.288 0.000 0.936 24 Q CA 1.352 57.065 55.803 -0.149 0.000 0.886 24 Q CB 0.193 28.817 28.738 -0.190 0.000 0.986 24 Q HN 0.321 nan 8.270 nan 0.000 0.487 25 T N -0.433 113.869 114.554 -0.421 0.000 2.803 25 T HA -0.070 4.280 4.350 -0.001 0.000 0.269 25 T C -1.038 173.511 174.700 -0.252 0.000 1.052 25 T CA 0.832 62.679 62.100 -0.422 0.000 1.136 25 T CB -1.136 67.448 68.868 -0.472 0.000 0.864 25 T HN 0.103 nan 8.240 nan 0.000 0.467 26 P HA 0.192 nan 4.420 nan 0.000 0.236 26 P C 0.589 177.772 177.300 -0.194 0.000 1.177 26 P CA 0.452 63.459 63.100 -0.154 0.000 0.773 26 P CB 0.019 31.651 31.700 -0.114 0.000 0.878 27 N N -0.422 118.133 118.700 -0.242 0.000 2.275 27 N HA 0.110 4.849 4.740 -0.001 0.000 0.236 27 N C 1.224 176.565 175.510 -0.282 0.000 1.154 27 N CA -0.158 52.686 53.050 -0.344 0.000 0.866 27 N CB 0.187 38.328 38.487 -0.576 0.000 1.093 27 N HN -0.041 nan 8.380 nan 0.000 0.515 28 R N 1.011 121.323 120.500 -0.314 0.000 2.091 28 R HA -0.041 4.299 4.340 -0.001 0.000 0.238 28 R C 1.253 177.370 176.300 -0.306 0.000 1.136 28 R CA 1.077 56.925 56.100 -0.420 0.000 0.959 28 R CB -0.785 28.776 30.300 -1.232 0.000 0.856 28 R HN 0.368 nan 8.270 nan 0.000 0.437 29 N N 0.203 118.727 118.700 -0.293 0.000 2.223 29 N HA -0.080 4.660 4.740 -0.001 0.000 0.185 29 N C 1.393 176.911 175.510 0.013 0.000 1.016 29 N CA 1.321 54.329 53.050 -0.070 0.000 0.863 29 N CB -0.041 38.437 38.487 -0.016 0.000 0.983 29 N HN 0.070 nan 8.380 nan 0.000 0.429 30 S N -0.780 114.881 115.700 -0.065 0.000 2.515 30 S HA -0.052 4.418 4.470 -0.001 0.000 0.231 30 S C 1.140 175.862 174.600 0.203 0.000 0.987 30 S CA 0.252 58.423 58.200 -0.049 0.000 0.936 30 S CB -0.152 62.863 63.200 -0.308 0.000 0.766 30 S HN 0.432 nan 8.310 nan 0.000 0.528 31 Y N 2.208 122.617 120.300 0.182 0.000 2.500 31 Y HA 0.490 5.039 4.550 -0.001 0.000 0.270 31 Y C 1.135 177.138 175.900 0.172 0.000 1.134 31 Y CA -0.550 57.730 58.100 0.299 0.000 1.293 31 Y CB -0.414 38.147 38.460 0.169 0.000 1.063 31 Y HN 0.195 nan 8.280 nan 0.000 0.534 32 A N 0.225 123.198 122.820 0.255 0.000 2.346 32 A HA 0.529 4.848 4.320 -0.001 0.000 0.255 32 A C 1.077 178.659 177.584 -0.003 0.000 1.113 32 A CA 0.619 52.802 52.037 0.243 0.000 0.798 32 A CB -0.874 18.354 19.000 0.381 0.000 1.073 32 A HN 0.921 nan 8.150 nan 0.000 0.502 33 G N -2.128 106.706 108.800 0.056 0.000 2.512 33 G HA2 0.138 4.098 3.960 -0.001 0.000 0.210 33 G HA3 0.138 4.098 3.960 -0.001 0.000 0.210 33 G C -0.562 174.253 174.900 -0.143 0.000 1.295 33 G CA -0.339 44.708 45.100 -0.089 0.000 0.934 33 G HN 1.647 nan 8.290 nan 0.000 0.554 34 V N 0.222 119.951 119.914 -0.308 0.000 2.427 34 V HA 0.703 4.822 4.120 -0.001 0.000 0.286 34 V C -0.431 175.346 176.094 -0.528 0.000 1.034 34 V CA -0.007 62.087 62.300 -0.344 0.000 0.893 34 V CB 1.279 32.882 31.823 -0.367 0.000 0.982 34 V HN 0.636 nan 8.190 nan 0.000 0.452 35 W N 3.336 124.376 121.300 -0.434 0.000 2.785 35 W HA 0.653 5.313 4.660 -0.001 0.000 0.333 35 W C -0.993 175.099 176.519 -0.712 0.000 1.062 35 W CA -0.594 56.470 57.345 -0.468 0.000 1.233 35 W CB 1.654 30.869 29.460 -0.408 0.000 1.413 35 W HN 0.448 nan 8.180 nan 0.000 0.489 36 Y N 1.326 121.605 120.300 -0.035 0.000 2.342 36 Y HA 0.250 4.800 4.550 -0.001 0.000 0.334 36 Y C 0.438 176.271 175.900 -0.112 0.000 1.067 36 Y CA -1.133 56.915 58.100 -0.087 0.000 1.128 36 Y CB 1.264 39.713 38.460 -0.019 0.000 1.200 36 Y HN 0.284 nan 8.280 nan 0.000 0.464 37 Q N 3.448 123.262 119.800 0.023 0.000 2.323 37 Q HA 0.086 4.426 4.340 -0.001 0.000 0.257 37 Q C 0.059 176.247 176.000 0.312 0.000 1.022 37 Q CA -0.133 55.755 55.803 0.142 0.000 0.919 37 Q CB 0.258 29.104 28.738 0.180 0.000 1.220 37 Q HN 0.901 nan 8.270 nan 0.000 0.427 38 F N 4.079 124.190 119.950 0.268 0.000 2.187 38 F HA 0.256 4.782 4.527 -0.001 0.000 0.295 38 F C 0.109 176.030 175.800 0.201 0.000 1.091 38 F CA 1.017 59.147 58.000 0.216 0.000 1.308 38 F CB 0.466 39.590 39.000 0.206 0.000 1.030 38 F HN 0.580 nan 8.300 nan 0.000 0.487 39 A N -0.074 122.898 122.820 0.254 0.000 2.601 39 A HA 0.646 4.966 4.320 -0.001 0.000 0.291 39 A C -1.734 176.102 177.584 0.419 0.000 1.075 39 A CA -0.228 51.921 52.037 0.187 0.000 0.671 39 A CB 1.074 20.150 19.000 0.125 0.000 1.277 39 A HN 0.574 nan 8.150 nan 0.000 0.417 40 L N -1.231 120.202 121.223 0.349 0.000 2.622 40 L HA 0.908 5.247 4.340 -0.001 0.000 0.258 40 L C -0.315 176.492 176.870 -0.106 0.000 0.996 40 L CA -0.455 54.472 54.840 0.145 0.000 0.858 40 L CB 1.896 43.957 42.059 0.004 0.000 1.449 40 L HN 0.991 nan 8.230 nan 0.000 0.411 41 T N -1.225 113.054 114.554 -0.458 0.000 2.904 41 T HA 0.246 4.595 4.350 -0.001 0.000 0.290 41 T C 0.338 174.916 174.700 -0.204 0.000 1.018 41 T CA -0.465 61.378 62.100 -0.430 0.000 1.075 41 T CB 0.755 69.264 68.868 -0.597 0.000 0.986 41 T HN 0.734 nan 8.240 nan 0.000 0.523 42 N N 2.531 121.179 118.700 -0.087 0.000 2.132 42 N HA -0.110 4.629 4.740 -0.001 0.000 0.280 42 N C -0.672 174.772 175.510 -0.110 0.000 1.318 42 N CA 0.609 53.657 53.050 -0.004 0.000 0.822 42 N CB -0.489 38.103 38.487 0.174 0.000 1.058 42 N HN 0.751 nan 8.380 nan 0.000 0.489 43 N N 4.563 123.161 118.700 -0.171 0.000 2.519 43 N HA 0.303 5.042 4.740 -0.001 0.000 0.286 43 N C -2.421 172.845 175.510 -0.406 0.000 1.079 43 N CA -1.477 51.391 53.050 -0.304 0.000 0.878 43 N CB 1.793 40.197 38.487 -0.137 0.000 1.375 43 N HN 0.382 nan 8.380 nan 0.000 0.514 44 P HA 0.106 nan 4.420 nan 0.000 0.255 44 P C 0.219 177.175 177.300 -0.573 0.000 1.248 44 P CA 0.434 63.172 63.100 -0.605 0.000 0.807 44 P CB 0.146 31.440 31.700 -0.675 0.000 1.150 45 Y N -0.471 119.723 120.300 -0.176 0.000 2.522 45 Y HA 0.165 4.714 4.550 -0.001 0.000 0.277 45 Y C 1.478 177.341 175.900 -0.062 0.000 1.104 45 Y CA -0.599 57.464 58.100 -0.060 0.000 1.260 45 Y CB -0.164 38.313 38.460 0.027 0.000 1.151 45 Y HN -0.084 nan 8.280 nan 0.000 0.539 46 Q N 2.099 121.944 119.800 0.076 0.000 2.263 46 Q HA 0.058 4.397 4.340 -0.001 0.000 0.270 46 Q C 0.285 176.381 176.000 0.160 0.000 1.104 46 Q CA 0.481 56.336 55.803 0.086 0.000 0.909 46 Q CB 0.424 29.251 28.738 0.149 0.000 1.214 46 Q HN 0.533 nan 8.270 nan 0.000 0.400 47 L N 4.090 125.371 121.223 0.097 0.000 2.492 47 L HA 0.168 4.507 4.340 -0.001 0.000 0.223 47 L C 0.329 177.304 176.870 0.175 0.000 1.132 47 L CA 0.123 55.061 54.840 0.164 0.000 0.850 47 L CB -0.089 42.012 42.059 0.070 0.000 0.966 47 L HN 0.618 nan 8.230 nan 0.000 0.454 48 I N -0.051 120.565 120.570 0.076 0.000 2.312 48 I HA 0.053 4.222 4.170 -0.001 0.000 0.290 48 I C 1.140 177.197 176.117 -0.100 0.000 1.008 48 I CA 0.023 61.310 61.300 -0.021 0.000 1.226 48 I CB 1.794 39.785 38.000 -0.014 0.000 1.371 48 I HN 0.060 nan 8.210 nan 0.000 0.468 49 E N 6.154 126.129 120.200 -0.375 0.000 2.057 49 E HA 0.072 4.421 4.350 -0.001 0.000 0.190 49 E C 0.138 176.587 176.600 -0.251 0.000 0.969 49 E CA 0.781 56.824 56.400 -0.595 0.000 0.812 49 E CB 0.589 29.568 29.700 -1.200 0.000 0.777 49 E HN 0.532 nan 8.360 nan 0.000 0.455 50 K N -1.006 119.282 120.400 -0.187 0.000 2.340 50 K HA 0.376 4.696 4.320 -0.001 0.000 0.244 50 K C -0.412 176.176 176.600 -0.019 0.000 0.973 50 K CA -0.451 55.783 56.287 -0.088 0.000 0.828 50 K CB 2.061 34.499 32.500 -0.103 0.000 1.226 50 K HN 0.166 nan 8.250 nan 0.000 0.437 51 c N 0.329 118.953 118.600 0.041 0.000 4.497 51 c HA -0.116 4.453 4.570 -0.001 0.000 0.292 51 c C 0.487 174.725 174.090 0.247 0.000 1.366 51 c CA -0.407 56.006 56.329 0.140 0.000 1.987 51 c CB -2.999 39.508 42.510 -0.005 0.000 1.241 51 c HN 0.538 nan 8.230 nan 0.000 0.788 52 V N 1.789 121.805 119.914 0.171 0.000 2.450 52 V HA 0.234 4.353 4.120 -0.001 0.000 0.281 52 V C 0.713 176.865 176.094 0.096 0.000 1.019 52 V CA 0.921 63.287 62.300 0.110 0.000 1.062 52 V CB 0.744 32.612 31.823 0.075 0.000 0.979 52 V HN 0.545 nan 8.190 nan 0.000 0.477 53 R N 4.777 125.290 120.500 0.022 0.000 2.473 53 R HA 0.385 4.725 4.340 -0.001 0.000 0.303 53 R C -1.132 175.073 176.300 -0.159 0.000 1.002 53 R CA -0.550 55.462 56.100 -0.147 0.000 0.884 53 R CB 0.915 31.173 30.300 -0.069 0.000 1.173 53 R HN 0.725 nan 8.270 nan 0.000 0.464 54 N N 3.338 121.907 118.700 -0.218 0.000 2.446 54 N HA 0.124 4.863 4.740 -0.001 0.000 0.265 54 N C -1.280 174.204 175.510 -0.044 0.000 0.975 54 N CA -0.473 52.515 53.050 -0.103 0.000 0.928 54 N CB 2.159 40.644 38.487 -0.004 0.000 1.160 54 N HN 0.607 nan 8.380 nan 0.000 0.495 55 E N 2.336 122.481 120.200 -0.091 0.000 2.109 55 E HA 0.231 4.580 4.350 -0.001 0.000 0.278 55 E C -1.090 175.492 176.600 -0.031 0.000 0.954 55 E CA -0.459 55.927 56.400 -0.024 0.000 0.779 55 E CB 0.532 30.205 29.700 -0.044 0.000 1.093 55 E HN 0.341 nan 8.360 nan 0.000 0.401 56 Y N 1.964 122.294 120.300 0.050 0.000 2.342 56 Y HA 0.362 4.912 4.550 -0.001 0.000 0.334 56 Y C 0.329 176.363 175.900 0.223 0.000 1.067 56 Y CA -0.541 57.650 58.100 0.153 0.000 1.128 56 Y CB 2.125 40.660 38.460 0.124 0.000 1.200 56 Y HN 0.335 nan 8.280 nan 0.000 0.464 57 S N 3.773 119.724 115.700 0.419 0.000 2.526 57 S HA 0.648 5.117 4.470 -0.001 0.000 0.293 57 S C -1.668 173.205 174.600 0.455 0.000 1.092 57 S CA -0.529 57.883 58.200 0.352 0.000 0.980 57 S CB 0.478 63.785 63.200 0.177 0.000 1.048 57 S HN 0.446 nan 8.310 nan 0.000 0.483 58 F N 3.963 124.014 119.950 0.168 0.000 2.469 58 F HA 0.510 5.036 4.527 -0.001 0.000 0.332 58 F C 0.429 176.180 175.800 -0.081 0.000 1.103 58 F CA -1.106 56.846 58.000 -0.080 0.000 0.979 58 F CB 1.676 40.548 39.000 -0.214 0.000 1.137 58 F HN 0.708 nan 8.300 nan 0.000 0.463 59 D N 1.976 121.893 120.400 -0.804 0.000 2.395 59 D HA 0.267 4.906 4.640 -0.001 0.000 0.213 59 D C 1.378 177.241 176.300 -0.729 0.000 1.110 59 D CA 0.539 54.204 54.000 -0.557 0.000 0.835 59 D CB 0.434 41.038 40.800 -0.327 0.000 0.965 59 D HN 0.903 nan 8.370 nan 0.000 0.505 60 G N 1.356 109.256 108.800 -1.499 0.000 2.232 60 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.226 60 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.226 60 G C 0.961 175.485 174.900 -0.627 0.000 0.996 60 G CA 0.378 44.972 45.100 -0.842 0.000 0.626 60 G HN 0.550 nan 8.290 nan 0.000 0.509 61 K N -0.277 119.711 120.400 -0.686 0.000 2.544 61 K HA 0.359 4.678 4.320 -0.001 0.000 0.213 61 K C 0.728 177.251 176.600 -0.129 0.000 1.392 61 K CA 0.593 56.721 56.287 -0.266 0.000 0.980 61 K CB 0.495 32.908 32.500 -0.144 0.000 1.177 61 K HN 0.712 nan 8.250 nan 0.000 0.570 62 Q N 0.120 119.758 119.800 -0.270 0.000 2.630 62 Q HA 0.427 4.767 4.340 -0.001 0.000 0.295 62 Q C -1.521 174.456 176.000 -0.039 0.000 0.944 62 Q CA -1.013 54.803 55.803 0.022 0.000 0.766 62 Q CB 0.946 29.767 28.738 0.138 0.000 1.471 62 Q HN -0.050 nan 8.270 nan 0.000 0.416 63 F N 0.324 120.492 119.950 0.362 0.000 2.422 63 F HA 0.556 5.082 4.527 -0.001 0.000 0.333 63 F C -0.202 175.699 175.800 0.169 0.000 1.095 63 F CA -0.877 57.337 58.000 0.357 0.000 1.038 63 F CB 1.990 41.305 39.000 0.525 0.000 1.156 63 F HN 0.268 nan 8.300 nan 0.000 0.483 64 V N 4.813 124.896 119.914 0.281 0.000 2.394 64 V HA 0.421 4.541 4.120 -0.001 0.000 0.282 64 V C -0.006 176.102 176.094 0.022 0.000 1.031 64 V CA -0.634 61.726 62.300 0.101 0.000 0.881 64 V CB 1.270 33.125 31.823 0.052 0.000 0.982 64 V HN 0.507 nan 8.190 nan 0.000 0.451 65 I N 4.708 125.198 120.570 -0.133 0.000 2.509 65 I HA 0.517 4.686 4.170 -0.001 0.000 0.293 65 I C -0.228 175.791 176.117 -0.164 0.000 1.020 65 I CA -0.722 60.404 61.300 -0.290 0.000 1.088 65 I CB 1.964 39.646 38.000 -0.531 0.000 1.267 65 I HN 0.442 nan 8.210 nan 0.000 0.430 66 K N 4.264 124.589 120.400 -0.125 0.000 2.449 66 K HA 0.491 4.811 4.320 -0.001 0.000 0.257 66 K C -0.969 175.610 176.600 -0.035 0.000 0.989 66 K CA -0.371 55.890 56.287 -0.044 0.000 0.916 66 K CB 1.758 34.242 32.500 -0.027 0.000 1.136 66 K HN 0.483 nan 8.250 nan 0.000 0.439 67 S N 1.719 117.440 115.700 0.034 0.000 2.437 67 S HA 0.422 4.891 4.470 -0.001 0.000 0.305 67 S C -0.122 174.495 174.600 0.028 0.000 1.109 67 S CA -0.634 57.588 58.200 0.035 0.000 1.099 67 S CB 1.191 64.459 63.200 0.114 0.000 1.004 67 S HN 0.680 nan 8.310 nan 0.000 0.475 68 T N 0.063 114.628 114.554 0.017 0.000 2.865 68 T HA 0.981 5.330 4.350 -0.001 0.000 0.294 68 T C 0.092 174.819 174.700 0.044 0.000 1.119 68 T CA -0.351 61.768 62.100 0.031 0.000 1.007 68 T CB 1.867 70.760 68.868 0.042 0.000 1.225 68 T HN 0.925 nan 8.240 nan 0.000 0.515 69 G N 0.088 108.911 108.800 0.038 0.000 2.368 69 G HA2 0.385 4.344 3.960 -0.001 0.000 0.269 69 G HA3 0.385 4.344 3.960 -0.001 0.000 0.269 69 G C -1.872 173.023 174.900 -0.008 0.000 1.291 69 G CA -0.779 44.341 45.100 0.033 0.000 0.903 69 G HN 0.961 nan 8.290 nan 0.000 0.483 70 I N 1.744 122.289 120.570 -0.042 0.000 2.336 70 I HA 0.594 4.763 4.170 -0.001 0.000 0.292 70 I C 0.981 177.032 176.117 -0.110 0.000 0.991 70 I CA -0.661 60.599 61.300 -0.067 0.000 1.227 70 I CB 1.530 39.480 38.000 -0.082 0.000 1.366 70 I HN 0.798 nan 8.210 nan 0.000 0.466 71 A N 5.050 127.829 122.820 -0.069 0.000 2.310 71 A HA 0.249 4.568 4.320 -0.001 0.000 0.260 71 A C 0.478 178.007 177.584 -0.093 0.000 1.112 71 A CA 0.061 52.067 52.037 -0.052 0.000 0.804 71 A CB 0.019 19.039 19.000 0.033 0.000 1.081 71 A HN 0.728 nan 8.150 nan 0.000 0.499 72 Y N -0.090 120.212 120.300 0.002 0.000 2.403 72 Y HA -0.181 4.368 4.550 -0.001 0.000 0.291 72 Y C 1.849 177.750 175.900 0.002 0.000 1.143 72 Y CA 1.918 60.019 58.100 0.002 0.000 1.257 72 Y CB -0.041 38.419 38.460 0.001 0.000 0.984 72 Y HN 0.778 nan 8.280 nan 0.000 0.550 73 D N -1.992 118.475 120.400 0.112 0.000 2.340 73 D HA 0.107 4.746 4.640 -0.001 0.000 0.220 73 D C 1.854 178.171 176.300 0.029 0.000 1.039 73 D CA 0.886 54.926 54.000 0.067 0.000 0.866 73 D CB -0.090 40.745 40.800 0.057 0.000 0.913 73 D HN 0.291 nan 8.370 nan 0.000 0.523 74 G N -0.138 108.664 108.800 0.004 0.000 2.194 74 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.236 74 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.236 74 G C 0.080 174.972 174.900 -0.013 0.000 0.987 74 G CA -0.154 44.937 45.100 -0.014 0.000 0.635 74 G HN 0.391 nan 8.290 nan 0.000 0.520 75 N N 0.369 119.067 118.700 -0.003 0.000 2.515 75 N HA 0.522 5.262 4.740 -0.001 0.000 0.279 75 N C 0.830 176.337 175.510 -0.006 0.000 1.164 75 N CA -0.382 52.667 53.050 -0.001 0.000 0.982 75 N CB 0.975 39.468 38.487 0.009 0.000 1.170 75 N HN 0.289 nan 8.380 nan 0.000 0.474 76 L N 1.212 122.433 121.223 -0.004 0.000 2.483 76 L HA 0.147 4.487 4.340 -0.001 0.000 0.276 76 L C -0.013 176.861 176.870 0.008 0.000 1.213 76 L CA 0.110 54.950 54.840 -0.001 0.000 0.843 76 L CB 0.087 42.149 42.059 0.004 0.000 1.107 76 L HN 0.300 nan 8.230 nan 0.000 0.487 77 L N 3.448 124.677 121.223 0.010 0.000 2.482 77 L HA 0.470 4.810 4.340 -0.001 0.000 0.263 77 L C -0.910 175.972 176.870 0.021 0.000 0.957 77 L CA -0.415 54.435 54.840 0.017 0.000 0.836 77 L CB 1.799 43.868 42.059 0.016 0.000 1.324 77 L HN 0.535 nan 8.230 nan 0.000 0.406 78 K N 4.526 124.942 120.400 0.026 0.000 2.345 78 K HA 0.684 5.003 4.320 -0.001 0.000 0.255 78 K C -1.211 175.417 176.600 0.045 0.000 0.934 78 K CA -0.678 55.628 56.287 0.033 0.000 0.801 78 K CB 1.328 33.846 32.500 0.030 0.000 1.137 78 K HN 0.709 nan 8.250 nan 0.000 0.424 79 R N 3.045 123.586 120.500 0.068 0.000 2.534 79 R HA 0.330 4.669 4.340 -0.001 0.000 0.301 79 R C -0.805 175.607 176.300 0.186 0.000 0.961 79 R CA -1.060 55.114 56.100 0.125 0.000 0.871 79 R CB 1.454 31.811 30.300 0.096 0.000 1.170 79 R HN 0.618 nan 8.270 nan 0.000 0.446 80 N N 0.945 119.734 118.700 0.148 0.000 2.455 80 N HA 0.372 5.111 4.740 -0.001 0.000 0.280 80 N C -0.297 175.160 175.510 -0.088 0.000 1.055 80 N CA 0.021 53.095 53.050 0.039 0.000 0.961 80 N CB 2.114 40.609 38.487 0.013 0.000 1.121 80 N HN 0.754 nan 8.380 nan 0.000 0.476 81 G N 0.752 109.336 108.800 -0.361 0.000 2.642 81 G HA2 0.670 4.630 3.960 -0.001 0.000 0.293 81 G HA3 0.670 4.630 3.960 -0.001 0.000 0.293 81 G C -1.036 173.597 174.900 -0.444 0.000 1.341 81 G CA -0.507 44.023 45.100 -0.951 0.000 0.916 81 G HN 0.349 nan 8.290 nan 0.000 0.474 82 K N -0.694 119.492 120.400 -0.357 0.000 2.502 82 K HA 0.591 4.910 4.320 -0.001 0.000 0.257 82 K C -1.887 174.701 176.600 -0.019 0.000 0.938 82 K CA -0.770 55.504 56.287 -0.023 0.000 0.819 82 K CB 2.915 35.530 32.500 0.192 0.000 1.333 82 K HN 0.313 nan 8.250 nan 0.000 0.434 83 L N 3.567 124.904 121.223 0.191 0.000 2.404 83 L HA 0.514 4.854 4.340 -0.001 0.000 0.272 83 L C -1.855 175.214 176.870 0.333 0.000 0.980 83 L CA -0.249 54.690 54.840 0.165 0.000 0.836 83 L CB 0.912 43.184 42.059 0.354 0.000 1.238 83 L HN 0.645 nan 8.230 nan 0.000 0.408 84 Y N 2.875 123.320 120.300 0.241 0.000 2.615 84 Y HA 0.889 5.439 4.550 -0.001 0.000 0.341 84 Y C -2.891 173.146 175.900 0.229 0.000 1.089 84 Y CA -3.455 54.773 58.100 0.214 0.000 1.049 84 Y CB 0.285 38.819 38.460 0.122 0.000 1.296 84 Y HN 0.374 nan 8.280 nan 0.000 0.470 85 P HA -0.032 nan 4.420 nan 0.000 0.266 85 P C -0.205 177.255 177.300 0.267 0.000 1.195 85 P CA 0.025 63.358 63.100 0.388 0.000 0.768 85 P CB 0.499 32.423 31.700 0.374 0.000 0.838 86 N N 4.383 123.120 118.700 0.061 0.000 2.294 86 N HA -0.078 4.662 4.740 -0.001 0.000 0.263 86 N C -1.474 174.055 175.510 0.032 0.000 1.281 86 N CA -0.660 52.390 53.050 0.000 0.000 0.846 86 N CB 0.325 38.617 38.487 -0.326 0.000 1.061 86 N HN 0.193 nan 8.380 nan 0.000 0.478 87 P HA 0.001 nan 4.420 nan 0.000 0.230 87 P C 0.254 177.368 177.300 -0.309 0.000 1.158 87 P CA 0.968 63.983 63.100 -0.141 0.000 0.769 87 P CB 0.050 31.612 31.700 -0.230 0.000 0.807 88 F N -1.674 118.255 119.950 -0.035 0.000 2.776 88 F HA 0.326 4.852 4.527 -0.001 0.000 0.300 88 F C 1.828 177.577 175.800 -0.086 0.000 1.116 88 F CA 0.678 58.648 58.000 -0.049 0.000 1.375 88 F CB -0.541 38.434 39.000 -0.040 0.000 1.109 88 F HN -0.036 nan 8.300 nan 0.000 0.585 89 G N 0.425 109.218 108.800 -0.012 0.000 2.157 89 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.248 89 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.248 89 G C 0.066 174.835 174.900 -0.218 0.000 0.979 89 G CA -0.308 44.736 45.100 -0.094 0.000 0.650 89 G HN 0.373 nan 8.290 nan 0.000 0.529 90 E N 1.221 121.264 120.200 -0.262 0.000 2.392 90 E HA 0.285 4.634 4.350 -0.001 0.000 0.264 90 E C -1.946 174.226 176.600 -0.712 0.000 1.024 90 E CA -1.231 54.938 56.400 -0.385 0.000 0.903 90 E CB 0.896 30.376 29.700 -0.366 0.000 0.963 90 E HN 0.133 nan 8.360 nan 0.000 0.432 91 P HA -0.007 nan 4.420 nan 0.000 0.225 91 P C -1.108 175.822 177.300 -0.616 0.000 1.768 91 P CA 0.601 63.077 63.100 -1.039 0.000 0.943 91 P CB -0.325 31.084 31.700 -0.484 0.000 1.936 92 H N -0.755 117.955 119.070 -0.599 0.000 2.960 92 H HA 0.476 5.031 4.556 -0.001 0.000 0.323 92 H C -1.446 173.944 175.328 0.103 0.000 1.326 92 H CA -1.153 54.880 56.048 -0.024 0.000 1.124 92 H CB 0.375 30.154 29.762 0.028 0.000 1.853 92 H HN -0.137 nan 8.280 nan 0.000 0.536 93 L N 0.599 122.087 121.223 0.442 0.000 2.358 93 L HA 0.431 4.771 4.340 -0.001 0.000 0.268 93 L C 0.124 177.128 176.870 0.224 0.000 1.032 93 L CA -0.939 54.094 54.840 0.321 0.000 0.805 93 L CB 1.848 44.071 42.059 0.273 0.000 1.253 93 L HN 0.523 nan 8.230 nan 0.000 0.452 94 S N 1.476 117.173 115.700 -0.005 0.000 2.437 94 S HA 0.450 4.920 4.470 -0.001 0.000 0.305 94 S C -0.558 173.849 174.600 -0.322 0.000 1.109 94 S CA -0.392 57.711 58.200 -0.161 0.000 1.099 94 S CB 1.295 64.286 63.200 -0.349 0.000 1.004 94 S HN 0.326 nan 8.310 nan 0.000 0.475 95 I N 3.616 124.099 120.570 -0.144 0.000 2.342 95 I HA 0.451 4.621 4.170 -0.001 0.000 0.291 95 I C -0.695 175.334 176.117 -0.146 0.000 1.010 95 I CA -0.137 61.086 61.300 -0.128 0.000 1.308 95 I CB 0.751 38.752 38.000 0.001 0.000 1.400 95 I HN 0.417 nan 8.210 nan 0.000 0.488 96 D N 6.172 126.444 120.400 -0.214 0.000 2.649 96 D HA 0.378 5.017 4.640 -0.001 0.000 0.249 96 D C -1.791 174.370 176.300 -0.231 0.000 1.112 96 D CA -0.126 53.800 54.000 -0.123 0.000 0.850 96 D CB 1.086 41.894 40.800 0.015 0.000 1.399 96 D HN 0.341 nan 8.370 nan 0.000 0.503 97 Y N 0.778 121.001 120.300 -0.128 0.000 2.462 97 Y HA 0.253 4.803 4.550 -0.001 0.000 0.346 97 Y C 0.667 176.527 175.900 -0.067 0.000 0.976 97 Y CA -0.844 57.194 58.100 -0.104 0.000 1.044 97 Y CB 1.681 40.047 38.460 -0.157 0.000 1.230 97 Y HN 0.188 nan 8.280 nan 0.000 0.455 98 E N 3.388 123.647 120.200 0.098 0.000 2.502 98 E HA -0.074 4.275 4.350 -0.001 0.000 0.261 98 E C -0.299 176.348 176.600 0.077 0.000 0.974 98 E CA 0.544 56.987 56.400 0.072 0.000 0.936 98 E CB 0.153 29.891 29.700 0.063 0.000 0.926 98 E HN 0.664 nan 8.360 nan 0.000 0.459 99 N N 0.761 119.498 118.700 0.061 0.000 2.747 99 N HA -0.192 4.547 4.740 -0.001 0.000 0.249 99 N C -0.591 174.958 175.510 0.065 0.000 1.107 99 N CA 1.266 54.353 53.050 0.062 0.000 0.707 99 N CB -1.301 37.221 38.487 0.057 0.000 1.054 99 N HN 0.370 nan 8.380 nan 0.000 0.555 100 S N -1.455 114.276 115.700 0.051 0.000 2.929 100 S HA 0.824 5.294 4.470 -0.001 0.000 0.311 100 S C -1.075 173.552 174.600 0.044 0.000 1.213 100 S CA -0.762 57.444 58.200 0.010 0.000 0.908 100 S CB 0.766 63.847 63.200 -0.199 0.000 1.287 100 S HN 0.188 nan 8.310 nan 0.000 0.594 101 F N 0.547 120.492 119.950 -0.007 0.000 2.535 101 F HA 0.984 5.511 4.527 -0.001 0.000 0.367 101 F C 0.014 175.822 175.800 0.014 0.000 1.096 101 F CA -0.973 57.020 58.000 -0.012 0.000 1.088 101 F CB 0.508 39.460 39.000 -0.079 0.000 1.387 101 F HN 0.611 nan 8.300 nan 0.000 0.494 102 A N 0.353 123.284 122.820 0.185 0.000 2.355 102 A HA 0.925 5.245 4.320 -0.001 0.000 0.324 102 A C -1.039 176.667 177.584 0.204 0.000 1.117 102 A CA -0.338 51.755 52.037 0.092 0.000 0.785 102 A CB 0.928 19.987 19.000 0.098 0.000 1.254 102 A HN 1.497 nan 8.150 nan 0.000 0.453 103 A N 2.110 125.001 122.820 0.118 0.000 2.556 103 A HA 0.924 5.243 4.320 -0.001 0.000 0.294 103 A C -3.137 174.499 177.584 0.087 0.000 1.091 103 A CA -1.767 50.356 52.037 0.142 0.000 0.704 103 A CB 1.242 20.350 19.000 0.180 0.000 1.300 103 A HN 0.548 nan 8.150 nan 0.000 0.406 104 P HA 0.418 nan 4.420 nan 0.000 0.271 104 P C -1.077 176.215 177.300 -0.012 0.000 1.218 104 P CA 0.040 63.132 63.100 -0.014 0.000 0.780 104 P CB 0.704 32.203 31.700 -0.335 0.000 0.901 105 L N 3.832 125.079 121.223 0.039 0.000 2.476 105 L HA 0.383 4.723 4.340 -0.001 0.000 0.269 105 L C -1.171 175.747 176.870 0.079 0.000 0.965 105 L CA -0.657 54.211 54.840 0.048 0.000 0.845 105 L CB 2.124 44.200 42.059 0.029 0.000 1.259 105 L HN 0.039 nan 8.230 nan 0.000 0.403 106 V N 6.005 125.970 119.914 0.086 0.000 2.483 106 V HA 0.469 4.588 4.120 -0.001 0.000 0.295 106 V C 0.165 176.283 176.094 0.041 0.000 1.035 106 V CA -0.462 61.902 62.300 0.107 0.000 0.896 106 V CB 1.876 33.790 31.823 0.151 0.000 0.986 106 V HN 0.566 nan 8.190 nan 0.000 0.447 107 I N 5.295 125.839 120.570 -0.043 0.000 2.269 107 I HA 0.116 4.286 4.170 -0.001 0.000 0.293 107 I C 0.915 176.968 176.117 -0.108 0.000 1.106 107 I CA -0.230 60.980 61.300 -0.150 0.000 1.248 107 I CB 1.084 38.890 38.000 -0.323 0.000 1.444 107 I HN 0.534 nan 8.210 nan 0.000 0.497 108 L N 4.902 126.066 121.223 -0.098 0.000 2.093 108 L HA 0.088 4.427 4.340 -0.001 0.000 0.208 108 L C 0.827 177.606 176.870 -0.152 0.000 1.085 108 L CA 1.724 56.476 54.840 -0.146 0.000 0.755 108 L CB -0.263 41.621 42.059 -0.291 0.000 0.904 108 L HN 0.639 nan 8.230 nan 0.000 0.435 109 E N -2.173 117.935 120.200 -0.154 0.000 2.378 109 E HA 0.378 4.727 4.350 -0.001 0.000 0.283 109 E C -1.352 175.123 176.600 -0.209 0.000 0.979 109 E CA -0.308 56.023 56.400 -0.114 0.000 0.795 109 E CB 1.571 31.268 29.700 -0.004 0.000 1.221 109 E HN -0.128 nan 8.360 nan 0.000 0.428 110 T N 1.237 115.571 114.554 -0.366 0.000 2.885 110 T HA 0.225 4.575 4.350 -0.001 0.000 0.322 110 T C -1.119 173.143 174.700 -0.731 0.000 1.387 110 T CA -0.333 61.337 62.100 -0.717 0.000 1.041 110 T CB 1.149 69.599 68.868 -0.697 0.000 1.287 110 T HN 0.584 nan 8.240 nan 0.000 0.491 111 D N 1.536 121.415 120.400 -0.869 0.000 2.398 111 D HA 0.129 4.769 4.640 -0.001 0.000 0.210 111 D C 0.806 177.046 176.300 -0.099 0.000 1.094 111 D CA -0.005 53.795 54.000 -0.333 0.000 0.839 111 D CB -0.325 40.388 40.800 -0.145 0.000 0.963 111 D HN 0.719 nan 8.370 nan 0.000 0.506 112 Y N 0.236 120.510 120.300 -0.042 0.000 2.884 112 Y HA -0.388 4.161 4.550 -0.001 0.000 0.483 112 Y C 2.049 177.904 175.900 -0.075 0.000 1.209 112 Y CA 1.879 60.032 58.100 0.088 0.000 2.681 112 Y CB -1.790 36.692 38.460 0.038 0.000 0.894 112 Y HN 0.257 nan 8.280 nan 0.000 0.529 113 S N -0.730 114.972 115.700 0.004 0.000 2.535 113 S HA 0.235 4.704 4.470 -0.001 0.000 0.214 113 S C 0.873 175.374 174.600 -0.166 0.000 0.980 113 S CA 0.779 58.916 58.200 -0.106 0.000 0.907 113 S CB 0.178 63.347 63.200 -0.051 0.000 0.790 113 S HN 0.681 nan 8.310 nan 0.000 0.510 114 N N -0.247 118.360 118.700 -0.156 0.000 2.509 114 N HA 0.275 5.014 4.740 -0.001 0.000 0.254 114 N C -0.458 175.101 175.510 0.081 0.000 1.064 114 N CA -0.044 52.890 53.050 -0.194 0.000 0.865 114 N CB 0.612 38.725 38.487 -0.623 0.000 1.659 114 N HN 0.616 nan 8.380 nan 0.000 0.495 115 Y N -0.940 119.403 120.300 0.072 0.000 2.597 115 Y HA 0.880 5.429 4.550 -0.001 0.000 0.340 115 Y C -1.937 174.038 175.900 0.125 0.000 1.097 115 Y CA -1.819 56.385 58.100 0.173 0.000 1.037 115 Y CB 1.229 39.685 38.460 -0.006 0.000 1.305 115 Y HN -0.055 nan 8.280 nan 0.000 0.463 116 A N 0.879 123.708 122.820 0.015 0.000 2.488 116 A HA 0.714 5.033 4.320 -0.001 0.000 0.298 116 A C -1.775 175.814 177.584 0.008 0.000 1.044 116 A CA -0.723 51.157 52.037 -0.262 0.000 0.693 116 A CB 0.893 19.464 19.000 -0.714 0.000 1.272 116 A HN 1.014 nan 8.150 nan 0.000 0.402 117 c N 2.772 121.387 118.600 0.025 0.000 2.281 117 c HA 0.691 5.260 4.570 -0.001 0.000 0.323 117 c C 0.011 174.165 174.090 0.106 0.000 1.270 117 c CA -0.625 55.808 56.329 0.174 0.000 1.559 117 c CB -1.007 41.502 42.510 -0.002 0.000 2.239 117 c HN 0.698 nan 8.230 nan 0.000 0.488 118 L N 3.001 124.401 121.223 0.295 0.000 2.334 118 L HA 0.654 4.993 4.340 -0.001 0.000 0.273 118 L C -0.802 176.449 176.870 0.635 0.000 1.013 118 L CA -0.683 54.291 54.840 0.224 0.000 0.816 118 L CB 1.389 43.367 42.059 -0.136 0.000 1.278 118 L HN 0.574 nan 8.230 nan 0.000 0.431 119 Y N 1.007 121.492 120.300 0.309 0.000 2.470 119 Y HA 0.530 5.079 4.550 -0.001 0.000 0.341 119 Y C -0.773 175.269 175.900 0.238 0.000 1.021 119 Y CA -0.651 57.659 58.100 0.350 0.000 1.025 119 Y CB 2.320 40.958 38.460 0.296 0.000 1.266 119 Y HN 0.526 nan 8.280 nan 0.000 0.448 120 S N 5.069 120.623 115.700 -0.243 0.000 2.557 120 S HA 0.791 5.260 4.470 -0.001 0.000 0.291 120 S C -1.656 172.672 174.600 -0.454 0.000 1.116 120 S CA -0.369 57.719 58.200 -0.186 0.000 0.992 120 S CB 0.817 64.107 63.200 0.150 0.000 1.028 120 S HN 0.866 nan 8.310 nan 0.000 0.484 121 c N 5.254 123.657 118.600 -0.329 0.000 2.888 121 c HA 0.847 5.417 4.570 -0.001 0.000 0.308 121 c C -1.191 172.820 174.090 -0.132 0.000 1.213 121 c CA -0.594 55.581 56.329 -0.257 0.000 1.461 121 c CB 0.656 43.026 42.510 -0.233 0.000 1.934 121 c HN 0.964 nan 8.230 nan 0.000 0.474 122 I N 4.005 124.495 120.570 -0.133 0.000 2.582 122 I HA 0.488 4.657 4.170 -0.001 0.000 0.292 122 I C -1.026 174.905 176.117 -0.309 0.000 1.066 122 I CA 0.091 61.278 61.300 -0.189 0.000 1.053 122 I CB 1.779 39.668 38.000 -0.185 0.000 1.241 122 I HN 0.620 nan 8.210 nan 0.000 0.421 123 D N 6.723 126.975 120.400 -0.246 0.000 2.210 123 D HA 0.243 4.882 4.640 -0.001 0.000 0.249 123 D C -0.912 175.232 176.300 -0.261 0.000 1.078 123 D CA 0.265 54.125 54.000 -0.234 0.000 0.875 123 D CB 1.139 41.870 40.800 -0.115 0.000 1.175 123 D HN 0.389 nan 8.370 nan 0.000 0.440 124 Y N 0.841 121.063 120.300 -0.130 0.000 2.408 124 Y HA 0.022 4.571 4.550 -0.000 0.000 0.324 124 Y C 1.865 177.667 175.900 -0.164 0.000 1.302 124 Y CA -0.931 57.041 58.100 -0.213 0.000 1.384 124 Y CB 0.663 38.738 38.460 -0.642 0.000 1.367 124 Y HN 0.305 nan 8.280 nan 0.000 0.525 125 N N 0.288 119.074 118.700 0.144 0.000 2.467 125 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 125 N C -0.023 175.603 175.510 0.192 0.000 1.106 125 N CA 0.519 53.656 53.050 0.145 0.000 0.892 125 N CB -0.592 37.995 38.487 0.167 0.000 0.969 125 N HN 0.595 nan 8.380 nan 0.000 0.454 126 F N -2.808 117.249 119.950 0.179 0.000 2.708 126 F HA 0.673 5.200 4.527 -0.000 0.000 0.300 126 F C 1.071 177.034 175.800 0.272 0.000 1.118 126 F CA -0.718 57.383 58.000 0.168 0.000 1.307 126 F CB 0.160 39.214 39.000 0.090 0.000 0.986 126 F HN 0.016 nan 8.300 nan 0.000 0.522 127 G N -0.111 108.740 108.800 0.085 0.000 2.132 127 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.234 127 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.234 127 G C -0.477 174.395 174.900 -0.047 0.000 0.989 127 G CA 0.189 45.319 45.100 0.050 0.000 0.676 127 G HN 0.537 nan 8.290 nan 0.000 0.522 128 Y N -0.570 119.618 120.300 -0.187 0.000 2.634 128 Y HA 0.717 5.266 4.550 -0.001 0.000 0.340 128 Y C 0.525 176.404 175.900 -0.036 0.000 1.058 128 Y CA -0.577 57.463 58.100 -0.101 0.000 1.081 128 Y CB 1.782 40.162 38.460 -0.133 0.000 1.295 128 Y HN 0.465 nan 8.280 nan 0.000 0.487 129 H N -2.268 116.844 119.070 0.071 0.000 2.894 129 H HA 0.834 5.390 4.556 -0.001 0.000 0.368 129 H C -1.513 173.773 175.328 -0.070 0.000 1.181 129 H CA -1.182 54.774 56.048 -0.153 0.000 1.146 129 H CB 1.937 31.614 29.762 -0.141 0.000 1.839 129 H HN 0.367 nan 8.280 nan 0.000 0.557 130 S N 1.158 116.733 115.700 -0.209 0.000 2.502 130 S HA 0.324 4.794 4.470 -0.001 0.000 0.304 130 S C -1.367 173.027 174.600 -0.343 0.000 1.097 130 S CA -0.811 57.288 58.200 -0.168 0.000 1.045 130 S CB 0.847 64.126 63.200 0.131 0.000 1.019 130 S HN 0.789 nan 8.310 nan 0.000 0.481 131 D N 0.614 120.666 120.400 -0.581 0.000 2.547 131 D HA 0.649 5.288 4.640 -0.001 0.000 0.231 131 D C -1.241 174.403 176.300 -1.093 0.000 1.099 131 D CA -0.657 52.959 54.000 -0.640 0.000 0.901 131 D CB 0.543 41.185 40.800 -0.263 0.000 1.478 131 D HN 0.326 nan 8.370 nan 0.000 0.471 132 F N 0.010 119.821 119.950 -0.231 0.000 2.617 132 F HA 0.523 5.049 4.527 -0.001 0.000 0.325 132 F C -0.244 175.376 175.800 -0.300 0.000 1.179 132 F CA -0.656 57.174 58.000 -0.284 0.000 0.965 132 F CB 2.484 41.403 39.000 -0.135 0.000 1.232 132 F HN 0.177 nan 8.300 nan 0.000 0.461 133 S N 2.743 118.208 115.700 -0.392 0.000 2.600 133 S HA 0.850 5.319 4.470 -0.001 0.000 0.300 133 S C -1.299 173.074 174.600 -0.377 0.000 1.087 133 S CA -0.740 57.340 58.200 -0.201 0.000 0.965 133 S CB 1.663 64.511 63.200 -0.587 0.000 1.089 133 S HN 0.402 nan 8.310 nan 0.000 0.496 134 F N 0.676 120.829 119.950 0.338 0.000 2.608 134 F HA 0.536 5.062 4.527 -0.001 0.000 0.309 134 F C -0.651 175.414 175.800 0.443 0.000 1.103 134 F CA -0.822 57.423 58.000 0.408 0.000 0.954 134 F CB 1.189 40.350 39.000 0.269 0.000 1.267 134 F HN 0.289 nan 8.300 nan 0.000 0.444 135 I N 3.143 124.098 120.570 0.642 0.000 2.362 135 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 135 I C -0.995 175.546 176.117 0.707 0.000 0.994 135 I CA -0.357 61.256 61.300 0.523 0.000 1.158 135 I CB 1.260 39.467 38.000 0.346 0.000 1.315 135 I HN 0.491 nan 8.210 nan 0.000 0.451 136 F N 3.644 123.743 119.950 0.248 0.000 2.492 136 F HA 0.497 5.023 4.527 -0.001 0.000 0.327 136 F C 0.489 176.492 175.800 0.339 0.000 1.079 136 F CA -0.702 57.424 58.000 0.209 0.000 0.967 136 F CB 2.221 41.085 39.000 -0.227 0.000 1.169 136 F HN 0.354 nan 8.300 nan 0.000 0.472 137 S N 1.799 117.863 115.700 0.606 0.000 2.548 137 S HA 0.397 4.867 4.470 -0.001 0.000 0.286 137 S C 0.572 175.459 174.600 0.478 0.000 1.098 137 S CA -0.879 57.623 58.200 0.503 0.000 0.930 137 S CB 1.534 64.924 63.200 0.316 0.000 1.070 137 S HN 0.607 nan 8.310 nan 0.000 0.480 138 R N 1.370 121.979 120.500 0.183 0.000 2.316 138 R HA 0.115 4.454 4.340 -0.001 0.000 0.202 138 R C 0.794 177.159 176.300 0.109 0.000 1.029 138 R CA 0.437 56.496 56.100 -0.070 0.000 1.018 138 R CB -0.880 29.235 30.300 -0.308 0.000 0.888 138 R HN 0.732 nan 8.270 nan 0.000 0.471 139 S N -2.499 113.266 115.700 0.109 0.000 2.740 139 S HA 0.636 5.105 4.470 -0.001 0.000 0.300 139 S C 0.798 175.224 174.600 -0.290 0.000 1.147 139 S CA -0.319 57.810 58.200 -0.117 0.000 0.871 139 S CB 1.823 64.978 63.200 -0.075 0.000 1.173 139 S HN -0.039 nan 8.310 nan 0.000 0.510 140 A N 0.794 123.336 122.820 -0.462 0.000 1.968 140 A HA 0.185 4.504 4.320 -0.001 0.000 0.217 140 A C 0.928 178.531 177.584 0.031 0.000 1.169 140 A CA 0.594 52.432 52.037 -0.331 0.000 0.638 140 A CB -0.815 18.047 19.000 -0.231 0.000 0.812 140 A HN 0.756 nan 8.150 nan 0.000 0.446 141 N N -1.286 117.447 118.700 0.056 0.000 2.502 141 N HA 0.585 5.324 4.740 -0.001 0.000 0.280 141 N C -1.472 174.103 175.510 0.108 0.000 1.223 141 N CA -0.333 52.818 53.050 0.167 0.000 0.966 141 N CB 1.740 40.291 38.487 0.108 0.000 1.203 141 N HN 0.190 nan 8.380 nan 0.000 0.565 142 L N 0.515 121.745 121.223 0.011 0.000 2.562 142 L HA 0.484 4.823 4.340 -0.001 0.000 0.266 142 L C -0.756 176.024 176.870 -0.149 0.000 0.949 142 L CA -0.443 54.306 54.840 -0.152 0.000 0.879 142 L CB 1.355 43.110 42.059 -0.507 0.000 1.278 142 L HN 0.669 nan 8.230 nan 0.000 0.404 143 A N 2.870 125.708 122.820 0.030 0.000 2.531 143 A HA 0.119 4.438 4.320 -0.001 0.000 0.236 143 A C 1.060 178.568 177.584 -0.126 0.000 1.062 143 A CA 0.724 52.746 52.037 -0.024 0.000 0.760 143 A CB -0.022 18.965 19.000 -0.021 0.000 0.995 143 A HN 0.996 nan 8.150 nan 0.000 0.501 144 D N 0.927 121.254 120.400 -0.122 0.000 2.190 144 D HA -0.300 4.339 4.640 -0.001 0.000 0.200 144 D C 1.899 178.079 176.300 -0.200 0.000 0.992 144 D CA 2.200 56.125 54.000 -0.125 0.000 0.854 144 D CB -0.046 40.710 40.800 -0.073 0.000 0.936 144 D HN 0.788 nan 8.370 nan 0.000 0.462 145 Q N -0.998 118.612 119.800 -0.316 0.000 2.096 145 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 145 Q C 1.756 177.474 176.000 -0.471 0.000 0.982 145 Q CA 1.464 57.007 55.803 -0.432 0.000 0.850 145 Q CB -0.777 27.599 28.738 -0.603 0.000 0.901 145 Q HN 0.538 nan 8.270 nan 0.000 0.422 146 Y N 0.675 120.824 120.300 -0.253 0.000 2.269 146 Y HA -0.063 4.486 4.550 -0.001 0.000 0.294 146 Y C 2.608 178.227 175.900 -0.468 0.000 1.120 146 Y CA 0.449 58.272 58.100 -0.462 0.000 1.159 146 Y CB 0.023 38.265 38.460 -0.363 0.000 1.024 146 Y HN -0.091 nan 8.280 nan 0.000 0.532 147 V N 0.906 120.699 119.914 -0.200 0.000 2.278 147 V HA -0.390 3.729 4.120 -0.001 0.000 0.251 147 V C 2.157 178.171 176.094 -0.134 0.000 1.062 147 V CA 2.052 64.238 62.300 -0.190 0.000 1.038 147 V CB -0.575 31.144 31.823 -0.173 0.000 0.646 147 V HN 0.399 nan 8.190 nan 0.000 0.447 148 K N -0.393 119.927 120.400 -0.133 0.000 2.097 148 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 148 K C 2.281 178.826 176.600 -0.092 0.000 1.049 148 K CA 1.357 57.590 56.287 -0.091 0.000 0.933 148 K CB -0.218 32.225 32.500 -0.095 0.000 0.717 148 K HN 0.457 nan 8.250 nan 0.000 0.442 149 K N 0.342 120.645 120.400 -0.163 0.000 2.009 149 K HA -0.157 4.163 4.320 -0.001 0.000 0.210 149 K C 2.306 178.842 176.600 -0.107 0.000 1.049 149 K CA 1.630 57.818 56.287 -0.166 0.000 0.929 149 K CB -0.233 32.061 32.500 -0.343 0.000 0.714 149 K HN 0.201 nan 8.250 nan 0.000 0.440 150 c N 0.909 119.448 118.600 -0.102 0.000 2.446 150 c HA -0.073 4.496 4.570 -0.001 0.000 0.277 150 c C 2.608 176.790 174.090 0.153 0.000 1.275 150 c CA 0.501 56.850 56.329 0.033 0.000 1.727 150 c CB -0.663 41.963 42.510 0.194 0.000 2.010 150 c HN 0.578 nan 8.230 nan 0.000 0.486 151 E N 1.151 121.416 120.200 0.109 0.000 2.070 151 E HA -0.241 4.109 4.350 -0.001 0.000 0.197 151 E C 2.208 178.888 176.600 0.133 0.000 1.004 151 E CA 1.569 58.065 56.400 0.160 0.000 0.805 151 E CB -0.196 29.546 29.700 0.071 0.000 0.744 151 E HN 0.596 nan 8.360 nan 0.000 0.451 152 A N 0.956 123.801 122.820 0.041 0.000 1.933 152 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 152 A C 2.339 179.912 177.584 -0.017 0.000 1.175 152 A CA 1.791 53.837 52.037 0.014 0.000 0.628 152 A CB -0.634 18.358 19.000 -0.014 0.000 0.814 152 A HN 0.426 nan 8.150 nan 0.000 0.444 153 A N -1.343 121.425 122.820 -0.086 0.000 1.929 153 A HA 0.082 4.402 4.320 -0.001 0.000 0.216 153 A C 1.971 179.392 177.584 -0.272 0.000 1.176 153 A CA 1.242 53.145 52.037 -0.223 0.000 0.628 153 A CB -0.642 18.151 19.000 -0.345 0.000 0.816 153 A HN 0.487 nan 8.150 nan 0.000 0.444 154 F N 0.090 120.055 119.950 0.024 0.000 2.163 154 F HA -0.057 4.469 4.527 -0.001 0.000 0.297 154 F C 2.376 178.179 175.800 0.004 0.000 1.094 154 F CA 1.432 59.448 58.000 0.028 0.000 1.290 154 F CB -0.029 39.092 39.000 0.202 0.000 1.017 154 F HN 0.068 nan 8.300 nan 0.000 0.483 155 K N 0.037 120.547 120.400 0.184 0.000 2.097 155 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 155 K C 1.690 178.312 176.600 0.038 0.000 1.049 155 K CA 1.501 57.850 56.287 0.104 0.000 0.933 155 K CB -0.419 32.132 32.500 0.085 0.000 0.717 155 K HN 0.117 nan 8.250 nan 0.000 0.442 156 N N 1.727 120.427 118.700 -0.000 0.000 2.364 156 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 156 N C 1.287 176.767 175.510 -0.050 0.000 1.022 156 N CA 0.905 53.935 53.050 -0.033 0.000 0.883 156 N CB 0.005 38.458 38.487 -0.057 0.000 0.965 156 N HN 0.311 nan 8.380 nan 0.000 0.438 157 I N -4.856 115.673 120.570 -0.068 0.000 3.914 157 I HA 0.384 4.553 4.170 -0.001 0.000 0.333 157 I C 0.055 176.144 176.117 -0.046 0.000 1.449 157 I CA -0.251 60.991 61.300 -0.097 0.000 1.135 157 I CB -0.163 37.707 38.000 -0.218 0.000 1.073 157 I HN -0.162 nan 8.210 nan 0.000 0.401 158 N N 0.883 119.585 118.700 0.003 0.000 2.818 158 N HA -0.140 4.600 4.740 -0.001 0.000 0.250 158 N C -0.636 174.915 175.510 0.069 0.000 1.108 158 N CA 0.657 53.727 53.050 0.033 0.000 0.745 158 N CB -1.312 37.188 38.487 0.022 0.000 1.104 158 N HN 0.346 nan 8.380 nan 0.000 0.557 159 V N 0.873 120.846 119.914 0.097 0.000 2.465 159 V HA 0.193 4.312 4.120 -0.001 0.000 0.279 159 V C 0.487 176.641 176.094 0.101 0.000 1.045 159 V CA -0.723 61.648 62.300 0.118 0.000 0.938 159 V CB 1.593 33.524 31.823 0.181 0.000 0.986 159 V HN 0.221 nan 8.190 nan 0.000 0.467 160 D N 3.513 123.943 120.400 0.050 0.000 2.344 160 D HA 0.038 4.678 4.640 -0.001 0.000 0.253 160 D C 1.417 177.747 176.300 0.050 0.000 1.255 160 D CA 0.211 54.239 54.000 0.047 0.000 0.894 160 D CB 1.431 42.242 40.800 0.018 0.000 1.067 160 D HN 0.731 nan 8.370 nan 0.000 0.492 161 T N -0.449 114.189 114.554 0.139 0.000 3.072 161 T HA -0.160 4.190 4.350 -0.001 0.000 0.266 161 T C 1.709 176.549 174.700 0.234 0.000 1.127 161 T CA 1.141 63.405 62.100 0.274 0.000 1.107 161 T CB -0.516 68.550 68.868 0.331 0.000 0.910 161 T HN 0.420 nan 8.240 nan 0.000 0.513 162 T N -0.180 114.444 114.554 0.118 0.000 3.051 162 T HA 0.033 4.382 4.350 -0.001 0.000 0.269 162 T C 1.869 176.603 174.700 0.056 0.000 1.127 162 T CA 0.310 62.466 62.100 0.092 0.000 1.107 162 T CB -0.458 68.443 68.868 0.055 0.000 0.898 162 T HN 0.426 nan 8.240 nan 0.000 0.517 163 R N -0.635 119.855 120.500 -0.017 0.000 2.276 163 R HA 0.270 4.610 4.340 -0.001 0.000 0.203 163 R C -0.169 176.043 176.300 -0.147 0.000 1.017 163 R CA -0.001 56.032 56.100 -0.112 0.000 1.010 163 R CB -0.184 29.987 30.300 -0.214 0.000 0.900 163 R HN 0.378 nan 8.270 nan 0.000 0.469 164 F N 0.186 120.110 119.950 -0.043 0.000 2.471 164 F HA 0.103 4.629 4.527 -0.001 0.000 0.353 164 F C 0.453 176.239 175.800 -0.023 0.000 1.113 164 F CA -0.057 57.915 58.000 -0.047 0.000 1.262 164 F CB 0.789 39.773 39.000 -0.026 0.000 1.146 164 F HN -0.332 nan 8.300 nan 0.000 0.578 165 V N 3.487 123.512 119.914 0.185 0.000 2.588 165 V HA 0.265 4.385 4.120 -0.001 0.000 0.304 165 V C -0.187 175.934 176.094 0.044 0.000 1.042 165 V CA -1.511 60.841 62.300 0.087 0.000 0.877 165 V CB 1.813 33.667 31.823 0.050 0.000 0.996 165 V HN 0.572 nan 8.190 nan 0.000 0.425 166 K N 1.996 122.365 120.400 -0.051 0.000 2.401 166 K HA 0.321 4.641 4.320 -0.001 0.000 0.278 166 K C -0.063 176.462 176.600 -0.125 0.000 1.018 166 K CA 0.002 56.170 56.287 -0.199 0.000 0.981 166 K CB 0.601 32.950 32.500 -0.252 0.000 0.933 166 K HN 0.800 nan 8.250 nan 0.000 0.477 167 T N 2.647 117.114 114.554 -0.145 0.000 2.837 167 T HA 0.158 4.507 4.350 -0.001 0.000 0.285 167 T C -0.416 174.252 174.700 -0.053 0.000 0.984 167 T CA -0.721 61.350 62.100 -0.048 0.000 1.049 167 T CB 1.261 70.147 68.868 0.029 0.000 0.947 167 T HN 0.262 nan 8.240 nan 0.000 0.472 168 V N 5.203 125.098 119.914 -0.032 0.000 2.540 168 V HA 0.163 4.282 4.120 -0.001 0.000 0.297 168 V C 0.228 176.332 176.094 0.016 0.000 1.024 168 V CA 0.437 62.722 62.300 -0.026 0.000 1.105 168 V CB 0.311 32.109 31.823 -0.042 0.000 0.938 168 V HN 0.755 nan 8.190 nan 0.000 0.482 169 Q N 2.585 122.405 119.800 0.035 0.000 2.565 169 Q HA 0.771 5.110 4.340 -0.001 0.000 0.294 169 Q C 0.015 176.053 176.000 0.062 0.000 1.005 169 Q CA 0.011 55.881 55.803 0.111 0.000 0.771 169 Q CB 2.645 31.488 28.738 0.174 0.000 1.486 169 Q HN 1.019 nan 8.270 nan 0.000 0.422 170 G N 0.098 108.961 108.800 0.104 0.000 2.343 170 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.562 170 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.562 170 G C 0.322 175.204 174.900 -0.029 0.000 1.269 170 G CA 0.055 45.185 45.100 0.050 0.000 1.011 170 G HN 0.734 nan 8.290 nan 0.000 0.498 171 S N -0.750 114.943 115.700 -0.012 0.000 2.469 171 S HA -0.065 4.404 4.470 -0.001 0.000 0.238 171 S C 2.405 176.952 174.600 -0.088 0.000 0.998 171 S CA 2.247 60.427 58.200 -0.033 0.000 0.957 171 S CB -0.391 62.804 63.200 -0.009 0.000 0.764 171 S HN 2.191 nan 8.310 nan 0.000 0.514 172 S N -0.374 115.263 115.700 -0.104 0.000 2.515 172 S HA 0.128 4.597 4.470 -0.001 0.000 0.231 172 S C 0.719 175.199 174.600 -0.199 0.000 0.987 172 S CA -0.160 57.969 58.200 -0.119 0.000 0.936 172 S CB -1.036 62.111 63.200 -0.087 0.000 0.766 172 S HN 0.571 nan 8.310 nan 0.000 0.528 173 c N 4.175 122.557 118.600 -0.364 0.000 2.350 173 c HA 0.545 5.114 4.570 -0.001 0.000 0.348 173 c C -1.942 171.828 174.090 -0.533 0.000 1.260 173 c CA -1.574 54.421 56.329 -0.556 0.000 1.966 173 c CB 0.973 42.788 42.510 -1.160 0.000 2.380 173 c HN 0.412 nan 8.230 nan 0.000 0.535 174 P HA 0.126 nan 4.420 nan 0.000 0.214 174 P C 0.139 177.429 177.300 -0.017 0.000 1.826 174 P CA 0.189 63.214 63.100 -0.126 0.000 0.977 174 P CB -0.349 31.310 31.700 -0.068 0.000 1.930 175 Y N 0.260 120.586 120.300 0.042 0.000 2.224 175 Y HA -0.201 4.349 4.550 -0.001 0.000 0.289 175 Y C 2.046 177.974 175.900 0.048 0.000 1.146 175 Y CA 0.793 58.934 58.100 0.067 0.000 1.182 175 Y CB -0.360 38.166 38.460 0.110 0.000 0.983 175 Y HN 0.146 nan 8.280 nan 0.000 0.524 176 D N -0.859 119.651 120.400 0.184 0.000 2.219 176 D HA -0.109 4.530 4.640 -0.001 0.000 0.205 176 D C 2.020 178.366 176.300 0.076 0.000 0.970 176 D CA 1.398 55.464 54.000 0.111 0.000 0.851 176 D CB -0.303 40.545 40.800 0.080 0.000 0.943 176 D HN 0.273 nan 8.370 nan 0.000 0.488 177 T N 0.679 115.271 114.554 0.063 0.000 2.770 177 T HA -0.128 4.221 4.350 -0.001 0.000 0.263 177 T C 1.935 176.665 174.700 0.050 0.000 1.039 177 T CA 0.892 63.018 62.100 0.043 0.000 1.142 177 T CB -0.204 68.678 68.868 0.024 0.000 0.868 177 T HN 0.209 nan 8.240 nan 0.000 0.435 178 Q N 1.147 120.989 119.800 0.071 0.000 2.133 178 Q HA -0.217 4.122 4.340 -0.001 0.000 0.208 178 Q C 2.278 178.315 176.000 0.062 0.000 0.991 178 Q CA 1.641 57.490 55.803 0.076 0.000 0.867 178 Q CB -0.345 28.472 28.738 0.132 0.000 0.911 178 Q HN 0.643 nan 8.270 nan 0.000 0.417 179 K N -0.510 119.930 120.400 0.068 0.000 2.442 179 K HA -0.041 4.279 4.320 -0.001 0.000 0.198 179 K C 1.142 177.759 176.600 0.030 0.000 1.042 179 K CA 1.440 57.753 56.287 0.042 0.000 0.958 179 K CB 0.121 32.646 32.500 0.042 0.000 0.766 179 K HN -0.053 nan 8.250 nan 0.000 0.474 180 T N 0.365 114.938 114.554 0.032 0.000 3.023 180 T HA 0.216 4.566 4.350 -0.001 0.000 0.253 180 T C -0.387 174.325 174.700 0.021 0.000 1.038 180 T CA 0.038 62.152 62.100 0.024 0.000 0.962 180 T CB 0.306 69.189 68.868 0.024 0.000 1.018 180 T HN 0.131 nan 8.240 nan 0.000 0.521 181 V N 0.000 119.928 119.914 0.023 0.000 2.409 181 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 181 V CA 0.000 62.313 62.300 0.021 0.000 1.235 181 V CB 0.000 31.833 31.823 0.017 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556