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 1th8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRNEMHLQFS ARSENESFAR VTVAAFVAQL DPTMDELTEI KTVVSEAVTN DATA SEQUENCE AIIHGYNNDP NGIVSISVII EDGVVHLTVR DEGVGIPDIE EARQPXXXXX DATA SEQUENCE XXLERSGMGF TIMENFMDEV IVESEVNKGT TVYLKKHGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N 1.981 122.501 120.500 0.034 0.000 2.483 2 R HA 0.698 5.038 4.340 -0.000 0.000 0.303 2 R C -1.603 174.738 176.300 0.069 0.000 0.987 2 R CA -0.472 55.658 56.100 0.051 0.000 0.881 2 R CB 1.364 31.695 30.300 0.052 0.000 1.177 2 R HN 0.481 nan 8.270 nan 0.000 0.451 3 N N 2.194 120.946 118.700 0.086 0.000 2.314 3 N HA 0.305 5.045 4.740 -0.000 0.000 0.304 3 N C -1.516 174.178 175.510 0.307 0.000 1.073 3 N CA -0.639 52.507 53.050 0.161 0.000 0.822 3 N CB 1.837 40.360 38.487 0.061 0.000 1.280 3 N HN 0.826 nan 8.380 nan 0.000 0.489 4 E N 1.877 122.255 120.200 0.297 0.000 2.367 4 E HA 0.528 4.878 4.350 -0.000 0.000 0.273 4 E C -1.147 175.315 176.600 -0.230 0.000 0.903 4 E CA -0.918 55.542 56.400 0.099 0.000 0.764 4 E CB 2.348 32.058 29.700 0.018 0.000 1.252 4 E HN 0.349 nan 8.360 nan 0.000 0.446 5 M N 2.346 121.523 119.600 -0.704 0.000 2.484 5 M HA 0.352 4.832 4.480 -0.000 0.000 0.289 5 M C -2.214 173.546 176.300 -0.899 0.000 1.206 5 M CA -0.428 54.349 55.300 -0.872 0.000 0.892 5 M CB 2.418 34.105 32.600 -1.521 0.000 1.712 5 M HN 0.827 nan 8.290 nan 0.000 0.462 6 H N 4.252 123.223 119.070 -0.165 0.000 2.782 6 H HA 0.603 5.159 4.556 -0.000 0.000 0.347 6 H C -1.624 173.684 175.328 -0.034 0.000 1.038 6 H CA -0.655 55.349 56.048 -0.073 0.000 1.255 6 H CB 2.404 32.145 29.762 -0.035 0.000 1.623 6 H HN 0.666 nan 8.280 nan 0.000 0.525 7 L N 2.796 124.084 121.223 0.107 0.000 2.385 7 L HA 0.400 4.740 4.340 -0.000 0.000 0.273 7 L C -1.122 175.861 176.870 0.189 0.000 0.990 7 L CA -0.399 54.540 54.840 0.165 0.000 0.821 7 L CB 2.056 44.216 42.059 0.167 0.000 1.279 7 L HN 0.542 nan 8.230 nan 0.000 0.412 8 Q N 4.633 124.549 119.800 0.193 0.000 2.375 8 Q HA 0.827 5.167 4.340 -0.000 0.000 0.271 8 Q C -1.540 174.566 176.000 0.177 0.000 1.074 8 Q CA -0.228 55.596 55.803 0.035 0.000 0.808 8 Q CB 2.504 31.245 28.738 0.006 0.000 1.327 8 Q HN 0.534 nan 8.270 nan 0.000 0.441 9 F N -2.759 117.248 119.950 0.095 0.000 2.719 9 F HA 0.648 5.175 4.527 0.000 0.000 0.309 9 F C -0.693 175.128 175.800 0.034 0.000 1.138 9 F CA -1.323 56.725 58.000 0.081 0.000 0.943 9 F CB 0.748 39.852 39.000 0.173 0.000 1.304 9 F HN 0.310 nan 8.300 nan 0.000 0.445 10 S N 0.749 116.579 115.700 0.216 0.000 2.558 10 S HA 0.397 4.867 4.470 -0.000 0.000 0.291 10 S C 0.462 175.157 174.600 0.157 0.000 1.306 10 S CA 0.049 58.300 58.200 0.084 0.000 1.056 10 S CB 0.756 63.988 63.200 0.053 0.000 0.836 10 S HN 1.012 nan 8.310 nan 0.000 0.504 11 A N 4.594 127.418 122.820 0.006 0.000 3.026 11 A HA 0.255 4.575 4.320 -0.000 0.000 0.272 11 A C 0.475 178.120 177.584 0.101 0.000 1.782 11 A CA -0.104 51.981 52.037 0.080 0.000 1.451 11 A CB -0.421 18.580 19.000 0.001 0.000 1.081 11 A HN 0.700 nan 8.150 nan 0.000 0.611 12 R N 0.429 121.018 120.500 0.149 0.000 2.670 12 R HA 0.337 4.677 4.340 -0.000 0.000 0.289 12 R C 1.317 177.676 176.300 0.098 0.000 0.965 12 R CA 0.151 56.306 56.100 0.091 0.000 0.899 12 R CB 1.622 31.957 30.300 0.057 0.000 1.173 12 R HN 0.615 nan 8.270 nan 0.000 0.456 13 S N 1.274 117.010 115.700 0.059 0.000 2.419 13 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 13 S C 1.396 176.017 174.600 0.035 0.000 1.016 13 S CA 1.259 59.487 58.200 0.048 0.000 0.974 13 S CB -0.100 63.114 63.200 0.024 0.000 0.786 13 S HN 0.771 nan 8.310 nan 0.000 0.492 14 E N 1.908 122.120 120.200 0.021 0.000 2.338 14 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 14 E C 0.743 177.343 176.600 0.000 0.000 1.007 14 E CA 0.711 57.113 56.400 0.004 0.000 0.849 14 E CB -0.640 29.051 29.700 -0.014 0.000 0.774 14 E HN 0.488 nan 8.360 nan 0.000 0.506 15 N N 1.219 119.923 118.700 0.006 0.000 2.461 15 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 15 N C 1.237 176.700 175.510 -0.078 0.000 1.134 15 N CA 0.354 53.371 53.050 -0.055 0.000 0.878 15 N CB 0.166 38.589 38.487 -0.107 0.000 0.972 15 N HN 0.388 nan 8.380 nan 0.000 0.456 16 E N 0.185 120.391 120.200 0.010 0.000 2.051 16 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 16 E C 1.781 178.369 176.600 -0.019 0.000 0.991 16 E CA 1.164 57.575 56.400 0.018 0.000 0.799 16 E CB -0.043 29.677 29.700 0.033 0.000 0.748 16 E HN 0.161 nan 8.360 nan 0.000 0.449 17 S N -0.087 115.612 115.700 -0.002 0.000 2.356 17 S HA -0.187 4.282 4.470 -0.000 0.000 0.223 17 S C 1.803 176.398 174.600 -0.009 0.000 1.032 17 S CA 1.053 59.253 58.200 -0.001 0.000 1.005 17 S CB -0.354 62.857 63.200 0.018 0.000 0.867 17 S HN 0.359 nan 8.310 nan 0.000 0.449 18 F N 2.552 122.403 119.950 -0.165 0.000 2.126 18 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 18 F C 2.238 177.899 175.800 -0.232 0.000 1.096 18 F CA 1.267 59.144 58.000 -0.206 0.000 1.255 18 F CB -1.025 37.802 39.000 -0.288 0.000 0.997 18 F HN 0.270 nan 8.300 nan 0.000 0.479 19 A N 0.720 123.255 122.820 -0.475 0.000 1.930 19 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 19 A C 2.384 179.812 177.584 -0.259 0.000 1.175 19 A CA 1.389 53.149 52.037 -0.462 0.000 0.627 19 A CB -0.641 18.236 19.000 -0.206 0.000 0.815 19 A HN 0.444 nan 8.150 nan 0.000 0.443 20 R N -0.620 119.787 120.500 -0.155 0.000 2.073 20 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 20 R C 2.088 178.323 176.300 -0.108 0.000 1.134 20 R CA 1.530 57.576 56.100 -0.090 0.000 0.952 20 R CB -0.756 29.516 30.300 -0.046 0.000 0.850 20 R HN 0.375 nan 8.270 nan 0.000 0.433 21 V N 0.842 120.678 119.914 -0.131 0.000 2.255 21 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 21 V C 2.276 178.286 176.094 -0.140 0.000 1.051 21 V CA 2.369 64.604 62.300 -0.108 0.000 1.018 21 V CB -0.664 31.115 31.823 -0.074 0.000 0.641 21 V HN 0.453 nan 8.190 nan 0.000 0.445 22 T N -0.100 114.282 114.554 -0.285 0.000 2.652 22 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 22 T C 1.914 176.543 174.700 -0.118 0.000 1.039 22 T CA 1.780 63.718 62.100 -0.271 0.000 1.153 22 T CB -0.352 68.184 68.868 -0.553 0.000 0.863 22 T HN 0.278 nan 8.240 nan 0.000 0.428 23 V N 1.672 121.518 119.914 -0.112 0.000 2.407 23 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 23 V C 2.881 179.003 176.094 0.046 0.000 1.055 23 V CA 1.604 63.900 62.300 -0.007 0.000 1.049 23 V CB -1.234 30.581 31.823 -0.014 0.000 0.662 23 V HN 0.543 nan 8.190 nan 0.000 0.455 24 A N 0.120 122.938 122.820 -0.004 0.000 1.877 24 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 24 A C 2.460 180.053 177.584 0.014 0.000 1.186 24 A CA 2.044 54.080 52.037 -0.002 0.000 0.620 24 A CB -0.851 18.135 19.000 -0.023 0.000 0.822 24 A HN 0.564 nan 8.150 nan 0.000 0.443 25 A N -1.344 121.488 122.820 0.020 0.000 1.908 25 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 25 A C 2.055 179.689 177.584 0.083 0.000 1.181 25 A CA 1.785 53.844 52.037 0.036 0.000 0.627 25 A CB -0.708 18.312 19.000 0.033 0.000 0.818 25 A HN 0.634 nan 8.150 nan 0.000 0.445 26 F N 0.335 120.255 119.950 -0.050 0.000 2.206 26 F HA -0.069 4.458 4.527 0.000 0.000 0.298 26 F C 2.183 177.963 175.800 -0.033 0.000 1.090 26 F CA 1.566 59.541 58.000 -0.040 0.000 1.323 26 F CB -0.102 38.869 39.000 -0.048 0.000 1.028 26 F HN 0.016 nan 8.300 nan 0.000 0.492 27 V N 0.160 120.080 119.914 0.010 0.000 2.809 27 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 27 V C 2.601 178.630 176.094 -0.108 0.000 1.080 27 V CA 1.220 63.474 62.300 -0.077 0.000 1.102 27 V CB -1.363 30.456 31.823 -0.008 0.000 0.705 27 V HN 0.420 nan 8.190 nan 0.000 0.475 28 A N 0.977 123.748 122.820 -0.081 0.000 2.024 28 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 28 A C 2.234 179.758 177.584 -0.098 0.000 1.164 28 A CA 1.843 53.837 52.037 -0.072 0.000 0.643 28 A CB -0.517 18.456 19.000 -0.046 0.000 0.806 28 A HN 0.772 nan 8.150 nan 0.000 0.451 29 Q N -0.294 119.413 119.800 -0.155 0.000 2.443 29 Q HA -0.076 4.264 4.340 -0.000 0.000 0.213 29 Q C 1.292 177.213 176.000 -0.132 0.000 0.982 29 Q CA 1.521 57.227 55.803 -0.162 0.000 0.894 29 Q CB -0.481 28.099 28.738 -0.263 0.000 0.947 29 Q HN 0.631 nan 8.270 nan 0.000 0.480 30 L N 0.547 121.696 121.223 -0.124 0.000 2.607 30 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 30 L C -0.448 176.384 176.870 -0.064 0.000 1.123 30 L CA -0.285 54.501 54.840 -0.089 0.000 0.890 30 L CB 0.025 42.032 42.059 -0.085 0.000 1.103 30 L HN 0.144 nan 8.230 nan 0.000 0.468 31 D N 0.753 121.116 120.400 -0.062 0.000 2.927 31 D HA -0.109 4.531 4.640 -0.000 0.000 0.236 31 D C -2.083 174.190 176.300 -0.045 0.000 1.163 31 D CA 0.344 54.316 54.000 -0.048 0.000 0.801 31 D CB -0.598 40.178 40.800 -0.040 0.000 0.975 31 D HN 0.273 nan 8.370 nan 0.000 0.413 32 P HA 0.239 nan 4.420 nan 0.000 0.283 32 P C 0.307 177.579 177.300 -0.047 0.000 1.271 32 P CA -0.421 62.650 63.100 -0.048 0.000 0.841 32 P CB 0.925 32.592 31.700 -0.054 0.000 1.122 33 T N -1.823 112.701 114.554 -0.049 0.000 2.766 33 T HA 0.097 4.447 4.350 -0.000 0.000 0.295 33 T C 1.602 176.269 174.700 -0.056 0.000 1.024 33 T CA -0.556 61.515 62.100 -0.049 0.000 1.018 33 T CB 0.054 68.892 68.868 -0.050 0.000 1.002 33 T HN 0.164 nan 8.240 nan 0.000 0.532 34 M N 0.610 120.178 119.600 -0.052 0.000 2.159 34 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 34 M C 1.524 177.779 176.300 -0.076 0.000 1.063 34 M CA 1.456 56.723 55.300 -0.055 0.000 1.110 34 M CB -1.400 31.173 32.600 -0.045 0.000 1.374 34 M HN 0.698 nan 8.290 nan 0.000 0.411 35 D N 0.038 120.386 120.400 -0.086 0.000 2.144 35 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 35 D C 1.936 178.137 176.300 -0.166 0.000 0.978 35 D CA 1.058 54.983 54.000 -0.126 0.000 0.833 35 D CB -0.139 40.591 40.800 -0.117 0.000 0.961 35 D HN 0.478 nan 8.370 nan 0.000 0.470 36 E N -0.112 120.011 120.200 -0.128 0.000 2.106 36 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 36 E C 1.899 178.427 176.600 -0.120 0.000 0.984 36 E CA 0.274 56.596 56.400 -0.130 0.000 0.806 36 E CB 0.029 29.676 29.700 -0.089 0.000 0.750 36 E HN 0.101 nan 8.360 nan 0.000 0.458 37 L N 0.877 122.044 121.223 -0.094 0.000 2.093 37 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 37 L C 2.243 179.065 176.870 -0.080 0.000 1.085 37 L CA 1.775 56.571 54.840 -0.073 0.000 0.755 37 L CB -0.666 41.358 42.059 -0.057 0.000 0.904 37 L HN 0.061 nan 8.230 nan 0.000 0.435 38 T N -0.829 113.662 114.554 -0.105 0.000 2.777 38 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 38 T C 1.696 176.313 174.700 -0.138 0.000 1.040 38 T CA 1.495 63.532 62.100 -0.105 0.000 1.141 38 T CB -0.078 68.720 68.868 -0.117 0.000 0.868 38 T HN 0.420 nan 8.240 nan 0.000 0.444 39 E N 0.567 120.607 120.200 -0.267 0.000 2.051 39 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 39 E C 2.242 178.805 176.600 -0.062 0.000 0.991 39 E CA 0.886 57.066 56.400 -0.368 0.000 0.799 39 E CB -0.159 29.212 29.700 -0.548 0.000 0.748 39 E HN 0.321 nan 8.360 nan 0.000 0.449 40 I N 1.530 122.061 120.570 -0.065 0.000 2.127 40 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 40 I C 2.211 178.332 176.117 0.007 0.000 1.075 40 I CA 1.547 62.837 61.300 -0.017 0.000 1.334 40 I CB -0.792 37.191 38.000 -0.029 0.000 1.040 40 I HN 0.098 nan 8.210 nan 0.000 0.405 41 K N 0.079 120.474 120.400 -0.007 0.000 2.103 41 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 41 K C 2.041 178.659 176.600 0.030 0.000 1.048 41 K CA 1.983 58.270 56.287 0.001 0.000 0.930 41 K CB -0.199 32.294 32.500 -0.013 0.000 0.716 41 K HN 0.361 nan 8.250 nan 0.000 0.444 42 T N 0.956 115.551 114.554 0.068 0.000 2.737 42 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 42 T C 2.058 176.824 174.700 0.110 0.000 1.038 42 T CA 1.578 63.751 62.100 0.122 0.000 1.144 42 T CB -0.372 68.654 68.868 0.263 0.000 0.866 42 T HN 0.217 nan 8.240 nan 0.000 0.434 43 V N 0.463 120.460 119.914 0.139 0.000 2.490 43 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 43 V C 2.365 178.482 176.094 0.038 0.000 1.061 43 V CA 1.231 63.580 62.300 0.081 0.000 1.064 43 V CB -1.298 30.581 31.823 0.092 0.000 0.670 43 V HN 0.309 nan 8.190 nan 0.000 0.461 44 V N 0.507 120.444 119.914 0.040 0.000 2.343 44 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 44 V C 2.925 179.042 176.094 0.039 0.000 1.051 44 V CA 2.487 64.808 62.300 0.036 0.000 1.036 44 V CB -0.671 31.166 31.823 0.024 0.000 0.654 44 V HN 0.688 nan 8.190 nan 0.000 0.451 45 S N -0.914 114.804 115.700 0.030 0.000 2.368 45 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 45 S C 2.007 176.614 174.600 0.011 0.000 1.030 45 S CA 1.464 59.680 58.200 0.026 0.000 0.999 45 S CB -0.216 62.998 63.200 0.022 0.000 0.844 45 S HN 0.627 nan 8.310 nan 0.000 0.459 46 E N 1.394 121.590 120.200 -0.007 0.000 2.031 46 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 46 E C 2.439 178.997 176.600 -0.070 0.000 0.994 46 E CA 1.267 57.634 56.400 -0.055 0.000 0.800 46 E CB -0.898 28.748 29.700 -0.089 0.000 0.752 46 E HN 0.564 nan 8.360 nan 0.000 0.447 47 A N 1.183 123.975 122.820 -0.046 0.000 1.877 47 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 47 A C 2.655 180.249 177.584 0.017 0.000 1.186 47 A CA 1.626 53.644 52.037 -0.031 0.000 0.620 47 A CB -0.749 18.257 19.000 0.010 0.000 0.822 47 A HN 0.135 nan 8.150 nan 0.000 0.443 48 V N -0.408 119.543 119.914 0.062 0.000 2.427 48 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 48 V C 2.720 178.872 176.094 0.097 0.000 1.051 48 V CA 2.402 64.778 62.300 0.128 0.000 1.048 48 V CB -1.122 30.834 31.823 0.220 0.000 0.666 48 V HN 0.602 nan 8.190 nan 0.000 0.456 49 T N 0.190 114.772 114.554 0.046 0.000 2.788 49 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 49 T C 1.856 176.532 174.700 -0.040 0.000 1.044 49 T CA 1.481 63.585 62.100 0.006 0.000 1.139 49 T CB -0.348 68.509 68.868 -0.019 0.000 0.867 49 T HN 0.407 nan 8.240 nan 0.000 0.454 50 N N 1.496 120.184 118.700 -0.020 0.000 2.084 50 N HA -0.011 4.729 4.740 -0.000 0.000 0.190 50 N C 2.125 177.653 175.510 0.030 0.000 1.030 50 N CA 1.377 54.459 53.050 0.053 0.000 0.849 50 N CB -0.683 37.814 38.487 0.017 0.000 1.012 50 N HN 0.416 nan 8.380 nan 0.000 0.423 51 A N 1.175 124.001 122.820 0.010 0.000 1.883 51 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 51 A C 2.344 179.931 177.584 0.004 0.000 1.186 51 A CA 1.100 53.118 52.037 -0.031 0.000 0.624 51 A CB -0.711 18.291 19.000 0.003 0.000 0.822 51 A HN 0.236 nan 8.150 nan 0.000 0.444 52 I N 0.140 120.758 120.570 0.079 0.000 2.133 52 I HA -0.229 3.941 4.170 -0.000 0.000 0.238 52 I C 2.556 178.697 176.117 0.040 0.000 1.074 52 I CA 1.914 63.291 61.300 0.128 0.000 1.342 52 I CB -0.406 37.661 38.000 0.113 0.000 1.053 52 I HN 0.573 nan 8.210 nan 0.000 0.404 53 I N -1.765 118.745 120.570 -0.099 0.000 2.500 53 I HA -0.163 4.007 4.170 -0.000 0.000 0.252 53 I C 2.353 178.331 176.117 -0.232 0.000 1.142 53 I CA 1.563 62.740 61.300 -0.204 0.000 1.451 53 I CB -0.553 37.237 38.000 -0.351 0.000 1.093 53 I HN 0.243 nan 8.210 nan 0.000 0.430 54 H N 1.158 120.223 119.070 -0.008 0.000 2.406 54 H HA 0.291 4.847 4.556 -0.000 0.000 0.304 54 H C 2.409 177.702 175.328 -0.058 0.000 1.042 54 H CA 1.149 57.183 56.048 -0.023 0.000 1.360 54 H CB -0.493 29.253 29.762 -0.026 0.000 1.448 54 H HN 0.398 nan 8.280 nan 0.000 0.553 55 G N -0.140 108.653 108.800 -0.011 0.000 2.414 55 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 55 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 55 G C 0.952 175.674 174.900 -0.296 0.000 1.188 55 G CA 0.515 45.474 45.100 -0.235 0.000 0.783 55 G HN 0.389 nan 8.290 nan 0.000 0.537 56 Y N -0.110 120.205 120.300 0.026 0.000 2.467 56 Y HA 0.264 4.814 4.550 -0.000 0.000 0.250 56 Y C 0.942 176.848 175.900 0.011 0.000 1.155 56 Y CA -0.586 57.522 58.100 0.014 0.000 1.249 56 Y CB 0.436 38.898 38.460 0.004 0.000 1.146 56 Y HN 0.049 nan 8.280 nan 0.000 0.524 57 N N 2.141 120.911 118.700 0.116 0.000 2.727 57 N HA -0.284 4.456 4.740 -0.000 0.000 0.249 57 N C -0.475 175.077 175.510 0.070 0.000 1.048 57 N CA 1.145 54.239 53.050 0.073 0.000 0.714 57 N CB -1.253 37.276 38.487 0.070 0.000 0.959 57 N HN 0.615 nan 8.380 nan 0.000 0.544 58 N N -1.446 117.299 118.700 0.076 0.000 2.828 58 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 58 N C -0.367 175.174 175.510 0.053 0.000 1.044 58 N CA 1.477 54.561 53.050 0.057 0.000 0.851 58 N CB -0.959 37.544 38.487 0.026 0.000 1.136 58 N HN 0.665 nan 8.380 nan 0.000 0.572 59 D N 1.779 122.222 120.400 0.072 0.000 2.338 59 D HA 0.147 4.787 4.640 -0.000 0.000 0.255 59 D C -0.928 175.349 176.300 -0.038 0.000 1.237 59 D CA -1.719 52.294 54.000 0.021 0.000 0.883 59 D CB 0.889 41.707 40.800 0.031 0.000 1.087 59 D HN 0.116 nan 8.370 nan 0.000 0.485 60 P HA -0.113 nan 4.420 nan 0.000 0.231 60 P C 0.374 177.610 177.300 -0.107 0.000 1.158 60 P CA 0.530 63.599 63.100 -0.053 0.000 0.763 60 P CB 0.378 32.064 31.700 -0.024 0.000 0.805 61 N N 0.007 118.627 118.700 -0.135 0.000 2.446 61 N HA 0.002 4.742 4.740 -0.000 0.000 0.179 61 N C 1.324 176.652 175.510 -0.302 0.000 1.054 61 N CA 0.404 53.359 53.050 -0.158 0.000 0.905 61 N CB -0.172 38.252 38.487 -0.106 0.000 0.973 61 N HN 0.169 nan 8.380 nan 0.000 0.448 62 G N 0.929 109.403 108.800 -0.543 0.000 2.544 62 G HA2 0.346 4.306 3.960 -0.000 0.000 0.242 62 G HA3 0.346 4.306 3.960 -0.000 0.000 0.242 62 G C -0.181 174.211 174.900 -0.848 0.000 1.247 62 G CA -0.229 44.107 45.100 -1.272 0.000 0.840 62 G HN 0.024 nan 8.290 nan 0.000 0.578 63 I N 1.731 121.911 120.570 -0.650 0.000 2.389 63 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 63 I C -0.064 176.003 176.117 -0.085 0.000 0.999 63 I CA -0.558 60.587 61.300 -0.259 0.000 1.129 63 I CB 1.486 39.400 38.000 -0.142 0.000 1.288 63 I HN 0.035 nan 8.210 nan 0.000 0.444 64 V N 5.451 125.208 119.914 -0.261 0.000 2.432 64 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 64 V C 0.485 176.280 176.094 -0.499 0.000 1.043 64 V CA -0.351 61.749 62.300 -0.333 0.000 0.925 64 V CB 1.537 33.005 31.823 -0.592 0.000 0.985 64 V HN 0.859 nan 8.190 nan 0.000 0.466 65 S N 6.479 122.051 115.700 -0.212 0.000 2.473 65 S HA 0.794 5.263 4.470 -0.000 0.000 0.307 65 S C -0.962 173.625 174.600 -0.022 0.000 1.094 65 S CA -0.602 57.529 58.200 -0.115 0.000 1.070 65 S CB 0.982 64.161 63.200 -0.036 0.000 1.019 65 S HN 0.524 nan 8.310 nan 0.000 0.480 66 I N 2.753 123.348 120.570 0.042 0.000 2.689 66 I HA 0.493 4.663 4.170 -0.000 0.000 0.299 66 I C -0.403 175.779 176.117 0.108 0.000 1.059 66 I CA -0.656 60.698 61.300 0.089 0.000 1.055 66 I CB 2.572 40.647 38.000 0.125 0.000 1.243 66 I HN 0.569 nan 8.210 nan 0.000 0.425 67 S N 3.571 119.338 115.700 0.110 0.000 2.571 67 S HA 0.628 5.098 4.470 -0.000 0.000 0.284 67 S C -0.898 173.717 174.600 0.026 0.000 1.128 67 S CA -0.560 57.702 58.200 0.103 0.000 0.970 67 S CB 2.349 65.724 63.200 0.292 0.000 1.039 67 S HN 0.278 nan 8.310 nan 0.000 0.485 68 V N 4.723 124.569 119.914 -0.113 0.000 2.409 68 V HA 0.485 4.605 4.120 -0.000 0.000 0.290 68 V C -0.954 175.188 176.094 0.081 0.000 1.017 68 V CA -0.613 61.701 62.300 0.023 0.000 0.841 68 V CB 1.379 33.228 31.823 0.044 0.000 1.003 68 V HN 0.733 nan 8.190 nan 0.000 0.426 69 I N 5.950 126.638 120.570 0.196 0.000 2.339 69 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 69 I C -0.164 176.132 176.117 0.298 0.000 0.994 69 I CA -0.441 60.987 61.300 0.215 0.000 1.191 69 I CB 1.794 39.881 38.000 0.145 0.000 1.343 69 I HN 0.447 nan 8.210 nan 0.000 0.458 70 I N 5.616 126.337 120.570 0.251 0.000 2.355 70 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 70 I C -0.140 176.060 176.117 0.139 0.000 0.999 70 I CA -0.356 61.044 61.300 0.166 0.000 1.163 70 I CB 1.649 39.660 38.000 0.019 0.000 1.316 70 I HN 0.597 nan 8.210 nan 0.000 0.454 71 E N 6.323 126.626 120.200 0.171 0.000 2.287 71 E HA 0.182 4.532 4.350 -0.000 0.000 0.274 71 E C -1.251 175.422 176.600 0.122 0.000 0.896 71 E CA -0.451 56.028 56.400 0.133 0.000 0.788 71 E CB 1.021 30.805 29.700 0.139 0.000 1.244 71 E HN 0.555 nan 8.360 nan 0.000 0.408 72 D N 3.660 124.103 120.400 0.072 0.000 2.699 72 D HA -0.200 4.440 4.640 -0.000 0.000 0.239 72 D C 0.717 177.047 176.300 0.050 0.000 1.136 72 D CA 1.474 55.508 54.000 0.055 0.000 0.668 72 D CB -1.146 39.693 40.800 0.064 0.000 1.060 72 D HN 1.018 nan 8.370 nan 0.000 0.429 73 G N -1.686 107.134 108.800 0.033 0.000 2.196 73 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.268 73 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.268 73 G C 0.495 175.413 174.900 0.030 0.000 0.975 73 G CA 0.575 45.687 45.100 0.019 0.000 0.648 73 G HN 0.591 nan 8.290 nan 0.000 0.538 74 V N 0.879 120.828 119.914 0.059 0.000 2.439 74 V HA 0.546 4.666 4.120 -0.000 0.000 0.282 74 V C 0.587 176.671 176.094 -0.016 0.000 1.039 74 V CA -0.684 61.634 62.300 0.030 0.000 0.913 74 V CB 1.893 33.760 31.823 0.074 0.000 0.983 74 V HN 0.205 nan 8.190 nan 0.000 0.460 75 V N 5.305 125.150 119.914 -0.115 0.000 2.350 75 V HA 0.353 4.473 4.120 -0.000 0.000 0.276 75 V C -0.119 175.858 176.094 -0.196 0.000 1.028 75 V CA -0.593 61.664 62.300 -0.073 0.000 0.860 75 V CB 0.700 32.491 31.823 -0.053 0.000 0.990 75 V HN 0.797 nan 8.190 nan 0.000 0.453 76 H N 5.518 124.631 119.070 0.072 0.000 2.623 76 H HA 0.390 4.946 4.556 -0.000 0.000 0.299 76 H C -0.670 174.710 175.328 0.086 0.000 1.052 76 H CA -0.579 55.535 56.048 0.109 0.000 1.231 76 H CB 2.053 31.981 29.762 0.277 0.000 1.389 76 H HN 0.429 nan 8.280 nan 0.000 0.469 77 L N 3.627 124.876 121.223 0.043 0.000 2.287 77 L HA 0.340 4.680 4.340 -0.000 0.000 0.287 77 L C -0.374 176.549 176.870 0.089 0.000 1.022 77 L CA -0.135 54.738 54.840 0.055 0.000 0.814 77 L CB 1.632 43.686 42.059 -0.009 0.000 1.217 77 L HN 0.383 nan 8.230 nan 0.000 0.420 78 T N 4.722 119.371 114.554 0.159 0.000 2.840 78 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 78 T C -0.852 173.925 174.700 0.127 0.000 0.991 78 T CA -0.395 61.821 62.100 0.192 0.000 0.964 78 T CB 1.416 70.433 68.868 0.247 0.000 0.954 78 T HN 0.319 nan 8.240 nan 0.000 0.438 79 V N 5.540 125.518 119.914 0.107 0.000 2.417 79 V HA 0.695 4.815 4.120 -0.000 0.000 0.291 79 V C 0.025 176.158 176.094 0.066 0.000 1.024 79 V CA -0.914 61.433 62.300 0.079 0.000 0.861 79 V CB 1.383 33.249 31.823 0.071 0.000 0.985 79 V HN 0.861 nan 8.190 nan 0.000 0.436 80 R N 2.454 122.978 120.500 0.040 0.000 2.774 80 R HA 0.901 5.241 4.340 -0.000 0.000 0.272 80 R C -1.905 174.396 176.300 0.002 0.000 1.000 80 R CA -0.938 55.177 56.100 0.025 0.000 0.906 80 R CB 2.577 32.898 30.300 0.034 0.000 1.227 80 R HN 0.753 nan 8.270 nan 0.000 0.468 81 D N -1.130 119.256 120.400 -0.024 0.000 2.583 81 D HA 0.178 4.818 4.640 -0.000 0.000 0.248 81 D C -0.805 175.462 176.300 -0.055 0.000 1.209 81 D CA -0.969 53.002 54.000 -0.049 0.000 0.848 81 D CB 1.727 42.331 40.800 -0.328 0.000 1.431 81 D HN 0.616 nan 8.370 nan 0.000 0.436 82 E N 0.033 120.253 120.200 0.034 0.000 2.939 82 E HA 0.339 4.689 4.350 -0.000 0.000 0.215 82 E C 0.272 176.875 176.600 0.004 0.000 1.025 82 E CA -0.635 55.795 56.400 0.050 0.000 1.259 82 E CB 0.887 30.664 29.700 0.129 0.000 1.228 82 E HN 0.505 nan 8.360 nan 0.000 0.443 83 G N 0.429 109.046 108.800 -0.305 0.000 2.504 83 G HA2 0.071 4.031 3.960 -0.000 0.000 0.257 83 G HA3 0.071 4.031 3.960 -0.000 0.000 0.257 83 G C 1.277 176.111 174.900 -0.110 0.000 1.451 83 G CA -0.037 44.870 45.100 -0.323 0.000 1.059 83 G HN 0.140 nan 8.290 nan 0.000 0.550 84 V N -1.857 118.010 119.914 -0.078 0.000 2.720 84 V HA 0.358 4.478 4.120 -0.000 0.000 0.256 84 V C 1.460 177.539 176.094 -0.025 0.000 1.082 84 V CA 0.929 63.214 62.300 -0.024 0.000 1.101 84 V CB -1.755 30.068 31.823 -0.001 0.000 0.693 84 V HN 2.217 nan 8.190 nan 0.000 0.479 85 G N 0.156 108.931 108.800 -0.041 0.000 2.795 85 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.664 85 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.664 85 G C -0.761 174.133 174.900 -0.010 0.000 1.381 85 G CA -0.217 44.869 45.100 -0.023 0.000 0.853 85 G HN 0.733 nan 8.290 nan 0.000 0.545 86 I N 1.546 122.112 120.570 -0.007 0.000 2.389 86 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 86 I C -1.338 174.768 176.117 -0.018 0.000 0.999 86 I CA -2.127 59.167 61.300 -0.009 0.000 1.129 86 I CB 2.158 40.156 38.000 -0.003 0.000 1.288 86 I HN 0.338 nan 8.210 nan 0.000 0.444 87 P HA -0.147 nan 4.420 nan 0.000 0.213 87 P C -0.005 177.279 177.300 -0.026 0.000 1.170 87 P CA 1.355 64.444 63.100 -0.019 0.000 0.898 87 P CB 0.178 31.868 31.700 -0.015 0.000 0.787 88 D N -1.554 118.826 120.400 -0.033 0.000 2.464 88 D HA 0.173 4.813 4.640 -0.000 0.000 0.243 88 D C 1.042 177.301 176.300 -0.068 0.000 1.104 88 D CA -0.305 53.668 54.000 -0.044 0.000 0.883 88 D CB 0.002 40.779 40.800 -0.039 0.000 1.050 88 D HN -0.108 nan 8.370 nan 0.000 0.524 89 I N 1.826 122.346 120.570 -0.083 0.000 2.163 89 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 89 I C 2.132 178.141 176.117 -0.180 0.000 1.085 89 I CA 0.874 62.089 61.300 -0.141 0.000 1.347 89 I CB -0.007 37.911 38.000 -0.137 0.000 1.044 89 I HN 0.401 nan 8.210 nan 0.000 0.408 90 E N 1.448 121.570 120.200 -0.129 0.000 2.070 90 E HA -0.311 4.039 4.350 -0.000 0.000 0.197 90 E C 1.962 178.497 176.600 -0.109 0.000 1.004 90 E CA 2.019 58.347 56.400 -0.119 0.000 0.805 90 E CB -0.273 29.380 29.700 -0.078 0.000 0.744 90 E HN 0.513 nan 8.360 nan 0.000 0.451 91 E N -0.544 119.607 120.200 -0.081 0.000 2.085 91 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 91 E C 1.931 178.496 176.600 -0.059 0.000 0.994 91 E CA 1.226 57.591 56.400 -0.058 0.000 0.801 91 E CB -0.327 29.348 29.700 -0.042 0.000 0.743 91 E HN 0.309 nan 8.360 nan 0.000 0.453 92 A N 1.284 124.057 122.820 -0.078 0.000 2.024 92 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 92 A C 2.076 179.647 177.584 -0.021 0.000 1.164 92 A CA 1.127 53.142 52.037 -0.037 0.000 0.643 92 A CB -0.436 18.551 19.000 -0.022 0.000 0.806 92 A HN 0.181 nan 8.150 nan 0.000 0.451 93 R N -0.089 120.289 120.500 -0.203 0.000 2.316 93 R HA 0.000 4.340 4.340 -0.000 0.000 0.202 93 R C -0.221 176.074 176.300 -0.009 0.000 1.029 93 R CA 0.310 56.294 56.100 -0.193 0.000 1.018 93 R CB -0.013 30.094 30.300 -0.321 0.000 0.888 93 R HN 0.565 nan 8.270 nan 0.000 0.471 94 Q N 1.444 121.239 119.800 -0.008 0.000 2.295 94 Q HA 0.249 4.589 4.340 -0.000 0.000 0.259 94 Q C -1.972 174.042 176.000 0.023 0.000 0.976 94 Q CA -1.643 54.161 55.803 0.003 0.000 0.923 94 Q CB 0.613 29.343 28.738 -0.012 0.000 1.185 94 Q HN 0.019 nan 8.270 nan 0.000 0.410 104 E N 0.240 120.451 120.200 0.018 0.000 3.763 104 E HA -0.131 4.219 4.350 -0.000 0.000 0.319 104 E C -0.064 176.548 176.600 0.020 0.000 0.804 104 E CA 0.598 57.007 56.400 0.015 0.000 1.196 104 E CB -0.846 28.860 29.700 0.010 0.000 1.607 104 E HN 0.369 nan 8.360 nan 0.000 0.431 105 R N 0.723 121.241 120.500 0.030 0.000 2.308 105 R HA 0.269 4.609 4.340 -0.000 0.000 0.305 105 R C 1.550 177.866 176.300 0.027 0.000 1.053 105 R CA 0.568 56.693 56.100 0.042 0.000 0.957 105 R CB 0.968 31.306 30.300 0.064 0.000 1.022 105 R HN 0.198 nan 8.270 nan 0.000 0.461 106 S N 1.187 116.900 115.700 0.021 0.000 2.486 106 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 106 S C 1.309 175.914 174.600 0.008 0.000 1.011 106 S CA 0.438 58.644 58.200 0.009 0.000 0.921 106 S CB 0.125 63.325 63.200 -0.001 0.000 0.785 106 S HN 0.885 nan 8.310 nan 0.000 0.517 107 G N 1.350 110.158 108.800 0.015 0.000 2.203 107 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.263 107 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.263 107 G C 0.605 175.512 174.900 0.012 0.000 1.012 107 G CA 0.783 45.894 45.100 0.018 0.000 0.749 107 G HN 0.452 nan 8.290 nan 0.000 0.512 108 M N -0.167 119.426 119.600 -0.012 0.000 2.461 108 M HA 0.190 4.670 4.480 -0.000 0.000 0.255 108 M C 2.531 178.794 176.300 -0.061 0.000 1.137 108 M CA 1.082 56.363 55.300 -0.031 0.000 1.086 108 M CB -0.860 31.712 32.600 -0.046 0.000 1.356 108 M HN 0.291 nan 8.290 nan 0.000 0.487 109 G N 0.841 109.585 108.800 -0.093 0.000 2.681 109 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 109 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 109 G C 1.402 176.184 174.900 -0.197 0.000 1.210 109 G CA 1.161 46.146 45.100 -0.192 0.000 0.783 109 G HN 0.395 nan 8.290 nan 0.000 0.609 110 F N 0.875 120.798 119.950 -0.045 0.000 2.171 110 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 110 F C 3.215 178.970 175.800 -0.075 0.000 1.090 110 F CA 1.439 59.408 58.000 -0.051 0.000 1.293 110 F CB -0.427 38.547 39.000 -0.043 0.000 1.013 110 F HN 0.074 nan 8.300 nan 0.000 0.486 111 T N 0.696 115.308 114.554 0.095 0.000 2.746 111 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 111 T C 2.030 176.662 174.700 -0.114 0.000 1.039 111 T CA 1.387 63.484 62.100 -0.004 0.000 1.142 111 T CB -0.411 68.444 68.868 -0.022 0.000 0.866 111 T HN 0.168 nan 8.240 nan 0.000 0.444 112 I N 0.736 121.191 120.570 -0.192 0.000 2.179 112 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 112 I C 2.553 178.453 176.117 -0.361 0.000 1.088 112 I CA 1.410 62.454 61.300 -0.427 0.000 1.357 112 I CB -0.376 37.386 38.000 -0.397 0.000 1.051 112 I HN 0.257 nan 8.210 nan 0.000 0.409 113 M N -0.112 119.402 119.600 -0.144 0.000 2.108 113 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 113 M C 2.289 178.583 176.300 -0.009 0.000 1.066 113 M CA 1.817 57.096 55.300 -0.035 0.000 1.107 113 M CB -0.461 32.156 32.600 0.029 0.000 1.356 113 M HN 0.117 nan 8.290 nan 0.000 0.406 114 E N 0.748 120.946 120.200 -0.003 0.000 2.106 114 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 114 E C 1.657 178.253 176.600 -0.006 0.000 0.984 114 E CA 1.413 57.816 56.400 0.005 0.000 0.806 114 E CB -0.110 29.599 29.700 0.014 0.000 0.750 114 E HN 0.324 nan 8.360 nan 0.000 0.458 115 N N -0.487 118.180 118.700 -0.055 0.000 2.109 115 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 115 N C 1.594 177.193 175.510 0.149 0.000 1.034 115 N CA 1.322 54.364 53.050 -0.013 0.000 0.846 115 N CB -0.371 38.047 38.487 -0.114 0.000 1.010 115 N HN 0.248 nan 8.380 nan 0.000 0.425 116 F N -0.408 119.532 119.950 -0.016 0.000 2.234 116 F HA -0.015 4.512 4.527 0.000 0.000 0.299 116 F C 0.862 176.632 175.800 -0.049 0.000 1.087 116 F CA -0.042 57.941 58.000 -0.029 0.000 1.340 116 F CB 0.084 39.067 39.000 -0.029 0.000 1.031 116 F HN 0.041 nan 8.300 nan 0.000 0.500 117 M N 0.280 119.957 119.600 0.129 0.000 2.444 117 M HA 0.105 4.585 4.480 -0.000 0.000 0.319 117 M C 0.672 176.948 176.300 -0.041 0.000 1.183 117 M CA -0.185 55.112 55.300 -0.004 0.000 1.032 117 M CB 0.615 33.183 32.600 -0.053 0.000 1.569 117 M HN -0.060 nan 8.290 nan 0.000 0.468 118 D N 0.561 120.881 120.400 -0.134 0.000 2.323 118 D HA 0.026 4.666 4.640 -0.000 0.000 0.209 118 D C 0.189 176.441 176.300 -0.080 0.000 0.973 118 D CA 0.791 54.724 54.000 -0.112 0.000 0.874 118 D CB 0.848 41.515 40.800 -0.222 0.000 0.930 118 D HN 0.601 nan 8.370 nan 0.000 0.521 119 E N 0.039 120.164 120.200 -0.126 0.000 2.354 119 E HA 0.348 4.698 4.350 -0.000 0.000 0.283 119 E C -1.970 174.578 176.600 -0.087 0.000 0.938 119 E CA -0.455 55.910 56.400 -0.059 0.000 0.777 119 E CB 2.337 32.031 29.700 -0.009 0.000 1.222 119 E HN -0.301 nan 8.360 nan 0.000 0.423 120 V N 5.358 125.265 119.914 -0.013 0.000 2.524 120 V HA 0.415 4.535 4.120 -0.000 0.000 0.297 120 V C -0.821 175.313 176.094 0.067 0.000 1.035 120 V CA -0.749 61.554 62.300 0.006 0.000 0.867 120 V CB 1.528 33.369 31.823 0.029 0.000 1.004 120 V HN 0.562 nan 8.190 nan 0.000 0.426 121 I N 5.588 126.240 120.570 0.136 0.000 2.389 121 I HA 0.524 4.694 4.170 -0.000 0.000 0.288 121 I C -0.190 176.004 176.117 0.127 0.000 0.999 121 I CA -0.705 60.683 61.300 0.148 0.000 1.129 121 I CB 1.853 39.992 38.000 0.231 0.000 1.288 121 I HN 0.236 nan 8.210 nan 0.000 0.444 122 V N 6.356 126.302 119.914 0.053 0.000 2.417 122 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 122 V C 0.021 176.126 176.094 0.018 0.000 1.024 122 V CA -0.643 61.682 62.300 0.041 0.000 0.861 122 V CB 2.047 33.837 31.823 -0.055 0.000 0.985 122 V HN 0.675 nan 8.190 nan 0.000 0.436 123 E N 2.088 122.312 120.200 0.039 0.000 2.248 123 E HA 0.732 5.082 4.350 -0.000 0.000 0.267 123 E C -1.029 175.582 176.600 0.017 0.000 0.877 123 E CA -0.286 56.125 56.400 0.019 0.000 0.759 123 E CB 2.281 31.995 29.700 0.023 0.000 1.182 123 E HN 0.658 nan 8.360 nan 0.000 0.418 124 S N 2.405 118.106 115.700 0.001 0.000 2.565 124 S HA 0.407 4.877 4.470 -0.000 0.000 0.269 124 S C -1.930 172.665 174.600 -0.008 0.000 1.153 124 S CA -0.654 57.546 58.200 -0.000 0.000 0.835 124 S CB 1.287 64.487 63.200 0.002 0.000 1.122 124 S HN 0.466 nan 8.310 nan 0.000 0.462 125 E N 1.638 121.833 120.200 -0.008 0.000 2.311 125 E HA 0.289 4.639 4.350 -0.000 0.000 0.281 125 E C -1.190 175.405 176.600 -0.008 0.000 0.905 125 E CA -0.775 55.620 56.400 -0.008 0.000 0.778 125 E CB 1.933 31.630 29.700 -0.006 0.000 1.240 125 E HN 0.461 nan 8.360 nan 0.000 0.410 126 V N 3.332 123.242 119.914 -0.008 0.000 2.681 126 V HA -0.164 3.956 4.120 -0.000 0.000 0.306 126 V C 0.900 176.993 176.094 -0.003 0.000 1.077 126 V CA 1.131 63.427 62.300 -0.006 0.000 1.224 126 V CB -0.614 31.206 31.823 -0.004 0.000 0.879 126 V HN 0.937 nan 8.190 nan 0.000 0.494 127 N N 2.312 121.011 118.700 -0.002 0.000 2.741 127 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 127 N C 0.848 176.362 175.510 0.006 0.000 1.112 127 N CA 0.864 53.917 53.050 0.005 0.000 0.750 127 N CB -0.289 38.203 38.487 0.009 0.000 1.119 127 N HN 0.689 nan 8.380 nan 0.000 0.561 128 K N -0.699 119.701 120.400 -0.001 0.000 2.418 128 K HA 0.445 4.764 4.320 -0.000 0.000 0.208 128 K C 1.118 177.715 176.600 -0.005 0.000 1.261 128 K CA 1.374 57.661 56.287 0.001 0.000 0.874 128 K CB 0.602 33.101 32.500 -0.001 0.000 1.451 128 K HN 0.291 nan 8.250 nan 0.000 0.466 129 G N 0.156 108.943 108.800 -0.021 0.000 2.362 129 G HA2 0.115 4.075 3.960 -0.000 0.000 0.288 129 G HA3 0.115 4.075 3.960 -0.000 0.000 0.288 129 G C -1.488 173.393 174.900 -0.032 0.000 1.305 129 G CA -0.724 44.349 45.100 -0.045 0.000 0.910 129 G HN -0.048 nan 8.290 nan 0.000 0.518 130 T N 0.294 114.826 114.554 -0.037 0.000 2.893 130 T HA 0.758 5.108 4.350 -0.000 0.000 0.293 130 T C -0.818 173.895 174.700 0.021 0.000 1.027 130 T CA -0.325 61.776 62.100 0.002 0.000 0.988 130 T CB 2.000 70.877 68.868 0.015 0.000 1.043 130 T HN 0.693 nan 8.240 nan 0.000 0.461 131 T N 2.136 116.719 114.554 0.049 0.000 2.879 131 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 131 T C -0.758 174.008 174.700 0.111 0.000 0.993 131 T CA -0.484 61.658 62.100 0.071 0.000 0.975 131 T CB 1.217 70.122 68.868 0.062 0.000 0.981 131 T HN 0.365 nan 8.240 nan 0.000 0.439 132 V N 4.356 124.349 119.914 0.132 0.000 2.378 132 V HA 0.397 4.517 4.120 -0.000 0.000 0.288 132 V C -1.036 175.171 176.094 0.188 0.000 1.016 132 V CA -0.947 61.450 62.300 0.162 0.000 0.840 132 V CB 0.977 32.895 31.823 0.159 0.000 0.994 132 V HN 0.844 nan 8.190 nan 0.000 0.431 133 Y N 6.766 127.110 120.300 0.073 0.000 2.353 133 Y HA 0.756 5.306 4.550 -0.000 0.000 0.340 133 Y C -0.970 174.969 175.900 0.065 0.000 0.972 133 Y CA -0.933 57.211 58.100 0.073 0.000 1.157 133 Y CB 1.160 39.663 38.460 0.072 0.000 1.157 133 Y HN 0.533 nan 8.280 nan 0.000 0.495 134 L N 6.255 127.164 121.223 -0.522 0.000 2.342 134 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 134 L C -0.674 175.766 176.870 -0.718 0.000 1.008 134 L CA -0.761 53.788 54.840 -0.485 0.000 0.818 134 L CB 1.981 43.923 42.059 -0.195 0.000 1.296 134 L HN 0.539 nan 8.230 nan 0.000 0.427 135 K N 2.106 122.165 120.400 -0.568 0.000 2.427 135 K HA 0.601 4.921 4.320 -0.000 0.000 0.252 135 K C -1.486 174.825 176.600 -0.483 0.000 0.931 135 K CA -0.887 55.074 56.287 -0.544 0.000 0.793 135 K CB 1.978 34.182 32.500 -0.494 0.000 1.211 135 K HN 0.460 nan 8.250 nan 0.000 0.426 136 K N 2.731 122.871 120.400 -0.435 0.000 2.426 136 K HA 0.316 4.636 4.320 -0.000 0.000 0.254 136 K C -1.581 174.839 176.600 -0.300 0.000 0.936 136 K CA -0.422 55.660 56.287 -0.342 0.000 0.801 136 K CB 0.905 33.299 32.500 -0.176 0.000 1.139 136 K HN 0.636 nan 8.250 nan 0.000 0.424 137 H N 1.306 120.334 119.070 -0.071 0.000 2.525 137 H HA 0.454 5.010 4.556 -0.000 0.000 0.340 137 H C 0.485 175.788 175.328 -0.042 0.000 1.168 137 H CA -0.529 55.486 56.048 -0.055 0.000 1.247 137 H CB 1.849 31.589 29.762 -0.036 0.000 1.568 137 H HN 0.859 nan 8.280 nan 0.000 0.536 138 G N 2.305 111.173 108.800 0.112 0.000 2.256 138 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.272 138 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.272 138 G C 0.454 175.360 174.900 0.010 0.000 1.076 138 G CA 0.296 45.423 45.100 0.044 0.000 0.882 138 G HN 1.047 nan 8.290 nan 0.000 0.497 139 I N 0.000 120.570 120.570 -0.000 0.000 2.984 139 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 139 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 139 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 139 I HN 0.000 nan 8.210 nan 0.000 0.494