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 2wcv_1_J DATA FIRST_RESID 1 DATA SEQUENCE MLKTISPLIS PELLKVLAEM GHGDEIIFSD AHFPAHSMGP QVIRADGLLV DATA SEQUENCE SDLLQAIIPL FELDSYAPPL VMMAAVEGDT LDPEVERRYR NALSLQAPCP DATA SEQUENCE DIIRINRFAF YERAQKAFAI VITGERAKYG NILLKKGVTP 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 0.509 121.731 121.223 -0.001 0.000 2.359 2 L HA 0.664 5.004 4.340 0.001 0.000 0.256 2 L C -0.785 176.085 176.870 0.000 0.000 1.026 2 L CA -1.049 53.791 54.840 0.001 0.000 0.828 2 L CB 2.703 44.764 42.059 0.003 0.000 1.406 2 L HN 0.715 nan 8.230 nan 0.000 0.413 3 K N -0.370 120.030 120.400 0.001 0.000 2.154 3 K HA 0.449 4.769 4.320 0.001 0.000 0.264 3 K C 0.279 176.880 176.600 0.002 0.000 1.008 3 K CA 0.227 56.514 56.287 0.001 0.000 0.937 3 K CB 0.906 33.407 32.500 0.001 0.000 1.002 3 K HN 0.749 nan 8.250 nan 0.000 0.469 4 T N -0.421 114.134 114.554 0.002 0.000 10.376 4 T HA -0.219 4.131 4.350 0.001 0.000 0.366 4 T C 0.203 174.905 174.700 0.004 0.000 1.790 4 T CA 1.404 63.506 62.100 0.003 0.000 2.837 4 T CB -1.160 67.711 68.868 0.004 0.000 2.485 4 T HN 0.535 nan 8.240 nan 0.000 0.947 5 I N 1.443 122.014 120.570 0.003 0.000 2.460 5 I HA 0.489 4.660 4.170 0.001 0.000 0.298 5 I C 0.709 176.824 176.117 -0.003 0.000 0.989 5 I CA -0.766 60.536 61.300 0.003 0.000 1.173 5 I CB 1.808 39.811 38.000 0.005 0.000 1.338 5 I HN 0.158 nan 8.210 nan 0.000 0.456 6 S N 7.039 122.735 115.700 -0.006 0.000 2.575 6 S HA 0.076 4.547 4.470 0.001 0.000 0.295 6 S C -1.112 173.476 174.600 -0.019 0.000 1.267 6 S CA -0.825 57.366 58.200 -0.015 0.000 1.074 6 S CB 0.484 63.670 63.200 -0.024 0.000 0.829 6 S HN 0.511 nan 8.310 nan 0.000 0.497 7 P HA 0.000 nan 4.420 nan 0.000 0.237 7 P C 1.075 178.358 177.300 -0.029 0.000 1.178 7 P CA 0.249 63.337 63.100 -0.019 0.000 0.766 7 P CB 0.100 31.790 31.700 -0.015 0.000 0.876 8 L N -0.385 120.814 121.223 -0.040 0.000 2.376 8 L HA 0.026 4.366 4.340 0.001 0.000 0.219 8 L C 1.454 178.283 176.870 -0.070 0.000 1.133 8 L CA 0.864 55.670 54.840 -0.057 0.000 0.816 8 L CB -0.886 41.131 42.059 -0.071 0.000 0.933 8 L HN -0.060 nan 8.230 nan 0.000 0.449 9 I N -0.021 120.514 120.570 -0.059 0.000 2.301 9 I HA 0.107 4.278 4.170 0.001 0.000 0.292 9 I C 0.858 176.954 176.117 -0.035 0.000 1.046 9 I CA -0.448 60.817 61.300 -0.059 0.000 1.282 9 I CB 0.596 38.569 38.000 -0.044 0.000 1.409 9 I HN 0.095 nan 8.210 nan 0.000 0.484 10 S N 6.461 122.139 115.700 -0.035 0.000 2.576 10 S HA 0.185 4.656 4.470 0.001 0.000 0.272 10 S C -1.753 172.846 174.600 -0.002 0.000 1.352 10 S CA -0.874 57.316 58.200 -0.016 0.000 1.021 10 S CB 0.815 64.007 63.200 -0.014 0.000 0.887 10 S HN 0.387 nan 8.310 nan 0.000 0.542 11 P HA -0.102 nan 4.420 nan 0.000 0.216 11 P C 1.480 178.794 177.300 0.024 0.000 1.150 11 P CA 1.309 64.417 63.100 0.013 0.000 0.837 11 P CB 0.050 31.757 31.700 0.012 0.000 0.786 12 E N -0.442 119.774 120.200 0.026 0.000 2.106 12 E HA -0.166 4.184 4.350 0.001 0.000 0.192 12 E C 1.746 178.378 176.600 0.053 0.000 0.984 12 E CA 0.886 57.311 56.400 0.041 0.000 0.806 12 E CB -1.181 28.542 29.700 0.039 0.000 0.750 12 E HN 0.011 nan 8.360 nan 0.000 0.458 13 L N -0.195 121.051 121.223 0.038 0.000 2.141 13 L HA -0.025 4.315 4.340 0.001 0.000 0.209 13 L C 1.933 178.834 176.870 0.051 0.000 1.094 13 L CA 1.214 56.081 54.840 0.044 0.000 0.763 13 L CB -0.623 41.437 42.059 0.002 0.000 0.908 13 L HN 0.230 nan 8.230 nan 0.000 0.437 14 L N 0.041 121.286 121.223 0.037 0.000 2.017 14 L HA -0.222 4.118 4.340 0.001 0.000 0.208 14 L C 2.612 179.512 176.870 0.050 0.000 1.073 14 L CA 1.942 56.806 54.840 0.040 0.000 0.745 14 L CB -1.067 41.008 42.059 0.027 0.000 0.894 14 L HN 0.410 nan 8.230 nan 0.000 0.432 15 K N -0.947 119.485 120.400 0.054 0.000 2.026 15 K HA -0.145 4.175 4.320 0.001 0.000 0.208 15 K C 1.982 178.633 176.600 0.084 0.000 1.048 15 K CA 1.700 58.025 56.287 0.063 0.000 0.929 15 K CB -0.088 32.452 32.500 0.066 0.000 0.713 15 K HN 0.160 nan 8.250 nan 0.000 0.439 16 V N 2.062 122.045 119.914 0.114 0.000 2.255 16 V HA -0.288 3.833 4.120 0.001 0.000 0.247 16 V C 2.420 178.529 176.094 0.025 0.000 1.051 16 V CA 1.852 64.253 62.300 0.168 0.000 1.018 16 V CB -0.427 31.526 31.823 0.217 0.000 0.641 16 V HN 0.336 nan 8.190 nan 0.000 0.445 17 L N 0.021 121.280 121.223 0.060 0.000 2.079 17 L HA -0.186 4.155 4.340 0.001 0.000 0.210 17 L C 2.671 179.559 176.870 0.030 0.000 1.081 17 L CA 1.637 56.534 54.840 0.095 0.000 0.752 17 L CB -0.782 41.382 42.059 0.175 0.000 0.896 17 L HN 0.376 nan 8.230 nan 0.000 0.433 18 A N -0.320 122.509 122.820 0.015 0.000 1.930 18 A HA -0.173 4.148 4.320 0.001 0.000 0.217 18 A C 2.156 179.709 177.584 -0.051 0.000 1.175 18 A CA 1.316 53.347 52.037 -0.010 0.000 0.627 18 A CB -0.325 18.682 19.000 0.012 0.000 0.815 18 A HN 0.448 nan 8.150 nan 0.000 0.443 19 E N -0.532 119.633 120.200 -0.058 0.000 2.208 19 E HA -0.018 4.332 4.350 0.001 0.000 0.193 19 E C 0.266 176.720 176.600 -0.243 0.000 0.988 19 E CA 0.040 56.409 56.400 -0.052 0.000 0.828 19 E CB -0.182 29.597 29.700 0.132 0.000 0.763 19 E HN 0.618 nan 8.360 nan 0.000 0.478 20 M N 0.908 120.207 119.600 -0.503 0.000 2.249 20 M HA 0.070 4.550 4.480 0.001 0.000 0.340 20 M C 0.659 176.798 176.300 -0.268 0.000 1.166 20 M CA 0.192 55.120 55.300 -0.620 0.000 1.115 20 M CB 0.699 32.999 32.600 -0.500 0.000 1.606 20 M HN -0.008 nan 8.290 nan 0.000 0.448 21 G N 0.148 108.842 108.800 -0.177 0.000 3.016 21 G HA2 0.269 4.230 3.960 0.001 0.000 0.270 21 G HA3 0.269 4.230 3.960 0.001 0.000 0.270 21 G C -1.257 173.618 174.900 -0.043 0.000 1.352 21 G CA -0.635 44.414 45.100 -0.084 0.000 1.060 21 G HN 0.828 nan 8.290 nan 0.000 0.538 22 H N -0.445 118.544 119.070 -0.134 0.000 3.107 22 H HA 0.295 4.852 4.556 0.001 0.000 0.301 22 H C 1.493 176.757 175.328 -0.107 0.000 0.981 22 H CA 1.072 57.034 56.048 -0.144 0.000 1.443 22 H CB 0.141 29.799 29.762 -0.175 0.000 1.479 22 H HN 0.982 nan 8.280 nan 0.000 0.564 23 G N 4.376 113.087 108.800 -0.148 0.000 2.234 23 G HA2 -0.256 3.705 3.960 0.001 0.000 0.235 23 G HA3 -0.256 3.705 3.960 0.001 0.000 0.235 23 G C 0.076 174.942 174.900 -0.055 0.000 0.997 23 G CA 0.135 45.111 45.100 -0.206 0.000 0.623 23 G HN 0.661 nan 8.290 nan 0.000 0.514 24 D N 1.780 122.172 120.400 -0.013 0.000 2.399 24 D HA 0.447 5.088 4.640 0.001 0.000 0.241 24 D C 0.571 176.917 176.300 0.078 0.000 1.133 24 D CA 0.610 54.641 54.000 0.051 0.000 0.890 24 D CB 0.731 41.533 40.800 0.004 0.000 1.201 24 D HN 0.600 nan 8.370 nan 0.000 0.432 25 E N 0.712 120.970 120.200 0.097 0.000 2.238 25 E HA 0.619 4.969 4.350 0.001 0.000 0.267 25 E C -0.508 176.119 176.600 0.044 0.000 0.887 25 E CA -0.762 55.670 56.400 0.053 0.000 0.769 25 E CB 2.810 32.507 29.700 -0.006 0.000 1.187 25 E HN 0.318 nan 8.360 nan 0.000 0.416 26 I N 2.660 123.183 120.570 -0.079 0.000 2.647 26 I HA 0.455 4.626 4.170 0.001 0.000 0.295 26 I C -1.508 174.427 176.117 -0.304 0.000 1.078 26 I CA -0.831 60.393 61.300 -0.127 0.000 1.048 26 I CB 1.259 39.161 38.000 -0.164 0.000 1.239 26 I HN 0.521 nan 8.210 nan 0.000 0.421 27 I N 6.928 127.400 120.570 -0.163 0.000 2.441 27 I HA 0.358 4.528 4.170 0.001 0.000 0.295 27 I C -1.079 175.076 176.117 0.062 0.000 0.994 27 I CA -0.469 60.736 61.300 -0.159 0.000 1.144 27 I CB 1.599 39.541 38.000 -0.096 0.000 1.314 27 I HN 0.402 nan 8.210 nan 0.000 0.445 28 F N 4.701 124.591 119.950 -0.100 0.000 2.325 28 F HA 0.305 4.833 4.527 0.001 0.000 0.369 28 F C 0.676 176.407 175.800 -0.116 0.000 1.095 28 F CA -0.829 57.103 58.000 -0.113 0.000 1.082 28 F CB 1.592 40.503 39.000 -0.147 0.000 1.289 28 F HN 0.478 nan 8.300 nan 0.000 0.462 29 S N 0.961 116.686 115.700 0.042 0.000 2.687 29 S HA 0.431 4.902 4.470 0.001 0.000 0.283 29 S C -0.598 174.013 174.600 0.018 0.000 1.170 29 S CA -1.016 57.127 58.200 -0.095 0.000 1.008 29 S CB 1.696 64.736 63.200 -0.267 0.000 1.026 29 S HN 0.551 nan 8.310 nan 0.000 0.541 30 D N 0.419 120.844 120.400 0.043 0.000 2.398 30 D HA 0.472 5.112 4.640 0.001 0.000 0.247 30 D C 1.158 177.472 176.300 0.023 0.000 1.227 30 D CA -0.310 53.719 54.000 0.048 0.000 0.980 30 D CB 0.198 41.043 40.800 0.076 0.000 1.106 30 D HN 0.595 nan 8.370 nan 0.000 0.493 31 A N -0.647 122.097 122.820 -0.127 0.000 2.172 31 A HA -0.131 4.189 4.320 0.001 0.000 0.216 31 A C 1.255 178.697 177.584 -0.236 0.000 1.154 31 A CA 1.086 52.996 52.037 -0.211 0.000 0.701 31 A CB -1.001 17.805 19.000 -0.323 0.000 0.789 31 A HN 0.701 nan 8.150 nan 0.000 0.465 32 H N -3.426 115.703 119.070 0.097 0.000 2.586 32 H HA 0.285 4.841 4.556 0.001 0.000 0.273 32 H C -0.017 175.383 175.328 0.120 0.000 0.997 32 H CA -0.502 55.590 56.048 0.074 0.000 1.177 32 H CB 0.231 30.005 29.762 0.019 0.000 1.471 32 H HN 0.456 nan 8.280 nan 0.000 0.538 33 F N 4.410 124.416 119.950 0.094 0.000 2.518 33 F HA 0.135 4.662 4.527 0.000 0.000 0.359 33 F C -1.700 174.125 175.800 0.043 0.000 1.118 33 F CA -3.029 55.023 58.000 0.087 0.000 1.287 33 F CB 0.937 40.000 39.000 0.105 0.000 1.132 33 F HN -0.030 nan 8.300 nan 0.000 0.587 34 P HA 0.142 nan 4.420 nan 0.000 0.218 34 P C 0.041 177.073 177.300 -0.447 0.000 1.793 34 P CA 0.285 63.100 63.100 -0.476 0.000 0.941 34 P CB 0.092 31.448 31.700 -0.574 0.000 1.919 35 A N 1.187 123.925 122.820 -0.137 0.000 1.908 35 A HA -0.217 4.104 4.320 0.001 0.000 0.218 35 A C 1.910 179.408 177.584 -0.144 0.000 1.181 35 A CA 1.313 53.352 52.037 0.003 0.000 0.627 35 A CB -1.369 17.662 19.000 0.051 0.000 0.818 35 A HN 0.411 nan 8.150 nan 0.000 0.445 36 H N -0.073 118.992 119.070 -0.009 0.000 2.546 36 H HA -0.004 4.553 4.556 0.001 0.000 0.277 36 H C 2.059 177.364 175.328 -0.039 0.000 1.004 36 H CA 1.342 57.383 56.048 -0.013 0.000 1.231 36 H CB 0.056 29.811 29.762 -0.010 0.000 1.382 36 H HN 0.696 nan 8.280 nan 0.000 0.580 37 S N -0.859 114.841 115.700 0.000 0.000 2.524 37 S HA 0.014 4.484 4.470 0.001 0.000 0.215 37 S C 1.884 176.446 174.600 -0.064 0.000 0.986 37 S CA -0.156 58.023 58.200 -0.036 0.000 0.911 37 S CB 0.204 63.360 63.200 -0.073 0.000 0.805 37 S HN -0.025 nan 8.310 nan 0.000 0.501 38 M N 2.208 121.760 119.600 -0.079 0.000 2.086 38 M HA 0.236 4.717 4.480 0.001 0.000 0.261 38 M C 1.863 178.157 176.300 -0.009 0.000 1.067 38 M CA 1.851 57.121 55.300 -0.050 0.000 1.116 38 M CB -1.012 31.589 32.600 0.002 0.000 1.348 38 M HN 0.631 nan 8.290 nan 0.000 0.407 39 G N -1.858 106.940 108.800 -0.004 0.000 3.736 39 G HA2 -0.078 3.883 3.960 0.001 0.000 0.196 39 G HA3 -0.078 3.883 3.960 0.001 0.000 0.196 39 G C -1.954 172.939 174.900 -0.011 0.000 1.811 39 G CA -0.220 44.877 45.100 -0.004 0.000 1.175 39 G HN 0.435 nan 8.290 nan 0.000 0.429 40 P HA 0.236 nan 4.420 nan 0.000 0.270 40 P C 0.017 177.304 177.300 -0.021 0.000 1.227 40 P CA 0.015 63.096 63.100 -0.032 0.000 0.788 40 P CB 0.306 31.994 31.700 -0.020 0.000 0.926 41 Q N 0.220 120.000 119.800 -0.033 0.000 2.369 41 Q HA 0.132 4.472 4.340 0.001 0.000 0.295 41 Q C -1.170 174.833 176.000 0.005 0.000 1.075 41 Q CA 0.037 55.835 55.803 -0.007 0.000 0.941 41 Q CB 0.363 29.097 28.738 -0.006 0.000 1.260 41 Q HN 0.219 nan 8.270 nan 0.000 0.417 42 V N 5.635 125.548 119.914 -0.002 0.000 2.555 42 V HA 0.484 4.605 4.120 0.001 0.000 0.302 42 V C -0.198 175.903 176.094 0.011 0.000 1.038 42 V CA -0.666 61.606 62.300 -0.046 0.000 0.887 42 V CB 1.752 33.417 31.823 -0.263 0.000 0.991 42 V HN 0.720 nan 8.190 nan 0.000 0.434 43 I N 4.884 125.464 120.570 0.016 0.000 2.433 43 I HA 0.545 4.715 4.170 0.001 0.000 0.292 43 I C -0.190 175.939 176.117 0.020 0.000 1.001 43 I CA -0.822 60.495 61.300 0.030 0.000 1.119 43 I CB 1.747 39.765 38.000 0.030 0.000 1.289 43 I HN 0.418 nan 8.210 nan 0.000 0.438 44 R N 4.825 125.345 120.500 0.034 0.000 2.349 44 R HA 0.654 4.994 4.340 0.001 0.000 0.299 44 R C -0.378 175.919 176.300 -0.005 0.000 1.027 44 R CA -0.591 55.529 56.100 0.033 0.000 0.958 44 R CB 1.394 31.729 30.300 0.059 0.000 1.047 44 R HN 0.738 nan 8.270 nan 0.000 0.468 45 A N 2.740 125.545 122.820 -0.024 0.000 3.410 45 A HA 0.185 4.505 4.320 0.001 0.000 0.276 45 A C 0.138 177.694 177.584 -0.046 0.000 0.995 45 A CA -0.555 51.449 52.037 -0.055 0.000 0.934 45 A CB 0.167 19.102 19.000 -0.109 0.000 1.191 45 A HN 0.608 nan 8.150 nan 0.000 0.511 46 D N 0.669 121.054 120.400 -0.024 0.000 2.310 46 D HA -0.081 4.559 4.640 0.001 0.000 0.212 46 D C 1.498 177.781 176.300 -0.028 0.000 0.965 46 D CA 1.572 55.559 54.000 -0.021 0.000 0.879 46 D CB 0.348 41.144 40.800 -0.007 0.000 0.921 46 D HN 0.593 nan 8.370 nan 0.000 0.510 47 G N 0.075 108.856 108.800 -0.032 0.000 3.337 47 G HA2 0.344 4.304 3.960 0.001 0.000 0.246 47 G HA3 0.344 4.304 3.960 0.001 0.000 0.246 47 G C 0.416 175.293 174.900 -0.039 0.000 1.131 47 G CA -0.160 44.922 45.100 -0.030 0.000 0.773 47 G HN 0.077 nan 8.290 nan 0.000 0.544 48 L N 0.049 121.241 121.223 -0.053 0.000 2.354 48 L HA 0.585 4.925 4.340 0.001 0.000 0.264 48 L C -0.651 176.179 176.870 -0.067 0.000 1.008 48 L CA -1.142 53.657 54.840 -0.068 0.000 0.819 48 L CB 2.217 44.215 42.059 -0.102 0.000 1.339 48 L HN -0.140 nan 8.230 nan 0.000 0.420 49 L N 0.607 121.793 121.223 -0.061 0.000 2.387 49 L HA 0.333 4.673 4.340 0.001 0.000 0.266 49 L C 1.074 177.884 176.870 -0.100 0.000 1.059 49 L CA 0.054 54.868 54.840 -0.042 0.000 0.801 49 L CB 1.569 43.628 42.059 -0.001 0.000 1.223 49 L HN 0.316 nan 8.230 nan 0.000 0.456 50 V N 0.012 119.866 119.914 -0.101 0.000 2.407 50 V HA -0.241 3.879 4.120 0.001 0.000 0.248 50 V C 2.169 178.057 176.094 -0.343 0.000 1.055 50 V CA 1.981 64.139 62.300 -0.236 0.000 1.049 50 V CB -0.757 30.900 31.823 -0.277 0.000 0.662 50 V HN 1.035 nan 8.190 nan 0.000 0.455 51 S N -0.195 115.331 115.700 -0.290 0.000 2.400 51 S HA -0.259 4.212 4.470 0.001 0.000 0.232 51 S C 1.641 176.165 174.600 -0.126 0.000 1.025 51 S CA 1.596 59.677 58.200 -0.198 0.000 0.993 51 S CB -0.527 62.675 63.200 0.003 0.000 0.808 51 S HN 0.613 nan 8.310 nan 0.000 0.478 52 D N 1.668 121.998 120.400 -0.116 0.000 2.097 52 D HA -0.010 4.630 4.640 0.001 0.000 0.195 52 D C 1.891 178.103 176.300 -0.145 0.000 0.989 52 D CA 0.924 54.861 54.000 -0.104 0.000 0.827 52 D CB -0.343 40.399 40.800 -0.096 0.000 0.966 52 D HN 0.288 nan 8.370 nan 0.000 0.456 53 L N 0.866 121.949 121.223 -0.233 0.000 2.017 53 L HA -0.145 4.195 4.340 0.001 0.000 0.208 53 L C 2.456 179.202 176.870 -0.206 0.000 1.073 53 L CA 0.913 55.545 54.840 -0.347 0.000 0.745 53 L CB -0.788 40.826 42.059 -0.742 0.000 0.894 53 L HN 0.077 nan 8.230 nan 0.000 0.432 54 L N -0.514 120.638 121.223 -0.118 0.000 1.971 54 L HA -0.303 4.038 4.340 0.001 0.000 0.215 54 L C 2.593 179.461 176.870 -0.003 0.000 1.072 54 L CA 2.012 56.857 54.840 0.008 0.000 0.758 54 L CB -1.416 40.612 42.059 -0.052 0.000 0.889 54 L HN 0.522 nan 8.230 nan 0.000 0.433 55 Q N -0.768 119.013 119.800 -0.031 0.000 2.135 55 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 55 Q C 2.064 178.058 176.000 -0.010 0.000 0.981 55 Q CA 1.997 57.794 55.803 -0.011 0.000 0.856 55 Q CB 0.083 28.811 28.738 -0.017 0.000 0.902 55 Q HN 0.509 nan 8.270 nan 0.000 0.425 56 A N -0.020 122.779 122.820 -0.035 0.000 1.970 56 A HA 0.005 4.325 4.320 0.001 0.000 0.216 56 A C 1.774 179.355 177.584 -0.006 0.000 1.170 56 A CA 0.756 52.774 52.037 -0.031 0.000 0.645 56 A CB -0.097 18.864 19.000 -0.065 0.000 0.816 56 A HN 0.453 nan 8.150 nan 0.000 0.447 57 I N -1.301 119.273 120.570 0.007 0.000 3.462 57 I HA 0.026 4.196 4.170 0.001 0.000 0.290 57 I C 2.002 178.192 176.117 0.122 0.000 1.236 57 I CA 0.120 61.457 61.300 0.063 0.000 1.418 57 I CB 0.060 38.102 38.000 0.070 0.000 1.102 57 I HN 0.230 nan 8.210 nan 0.000 0.441 58 I N 3.075 123.706 120.570 0.102 0.000 2.248 58 I HA -0.171 3.999 4.170 0.001 0.000 0.248 58 I C -0.417 175.768 176.117 0.114 0.000 1.107 58 I CA 1.871 63.246 61.300 0.126 0.000 1.373 58 I CB -0.971 37.081 38.000 0.087 0.000 1.055 58 I HN 0.110 nan 8.210 nan 0.000 0.418 59 P HA -0.063 nan 4.420 nan 0.000 0.233 59 P C 1.264 178.603 177.300 0.065 0.000 1.167 59 P CA 1.132 64.267 63.100 0.059 0.000 0.770 59 P CB 0.155 31.879 31.700 0.039 0.000 0.837 60 L N -2.896 118.386 121.223 0.098 0.000 2.575 60 L HA 0.315 4.656 4.340 0.001 0.000 0.228 60 L C 0.990 177.941 176.870 0.135 0.000 1.075 60 L CA 0.381 55.279 54.840 0.097 0.000 0.867 60 L CB -0.917 41.204 42.059 0.103 0.000 1.097 60 L HN -0.181 nan 8.230 nan 0.000 0.485 61 F N 1.554 121.511 119.950 0.011 0.000 2.361 61 F HA 0.464 4.991 4.527 0.001 0.000 0.364 61 F C 0.676 176.476 175.800 -0.000 0.000 1.120 61 F CA -1.067 56.935 58.000 0.005 0.000 1.102 61 F CB 0.619 39.631 39.000 0.021 0.000 1.183 61 F HN -0.111 nan 8.300 nan 0.000 0.476 62 E N 5.159 125.175 120.200 -0.306 0.000 2.338 62 E HA 0.296 4.646 4.350 0.001 0.000 0.272 62 E C -1.163 175.303 176.600 -0.223 0.000 1.029 62 E CA -0.008 56.272 56.400 -0.199 0.000 0.872 62 E CB 0.632 30.206 29.700 -0.210 0.000 1.015 62 E HN 0.660 nan 8.360 nan 0.000 0.417 63 L N 3.155 124.367 121.223 -0.018 0.000 2.357 63 L HA 0.294 4.635 4.340 0.001 0.000 0.273 63 L C 0.406 177.302 176.870 0.044 0.000 1.080 63 L CA -0.942 53.936 54.840 0.063 0.000 0.803 63 L CB 1.089 43.218 42.059 0.116 0.000 1.174 63 L HN 0.562 nan 8.230 nan 0.000 0.443 64 D N 0.544 121.001 120.400 0.095 0.000 2.424 64 D HA -0.004 4.637 4.640 0.001 0.000 0.244 64 D C 0.708 177.102 176.300 0.157 0.000 1.134 64 D CA 0.202 54.303 54.000 0.169 0.000 0.881 64 D CB 1.252 42.174 40.800 0.202 0.000 1.191 64 D HN 0.563 nan 8.370 nan 0.000 0.445 65 S N 2.595 118.416 115.700 0.202 0.000 2.539 65 S HA 0.020 4.490 4.470 0.001 0.000 0.221 65 S C 1.025 175.626 174.600 0.002 0.000 0.987 65 S CA -0.256 57.979 58.200 0.059 0.000 0.929 65 S CB -0.114 63.062 63.200 -0.040 0.000 0.832 65 S HN 0.476 nan 8.310 nan 0.000 0.492 66 Y N 2.253 122.611 120.300 0.096 0.000 2.462 66 Y HA 0.688 5.238 4.550 0.000 0.000 0.261 66 Y C 1.008 176.939 175.900 0.052 0.000 1.146 66 Y CA -0.152 58.002 58.100 0.091 0.000 1.283 66 Y CB 0.400 38.957 38.460 0.162 0.000 1.090 66 Y HN 0.535 nan 8.280 nan 0.000 0.526 67 A N -0.283 122.641 122.820 0.174 0.000 2.597 67 A HA 0.484 4.804 4.320 0.001 0.000 0.292 67 A C -2.898 174.733 177.584 0.079 0.000 1.057 67 A CA -1.493 50.605 52.037 0.101 0.000 0.674 67 A CB 0.415 19.467 19.000 0.086 0.000 1.278 67 A HN -0.165 nan 8.150 nan 0.000 0.416 68 P HA 0.088 nan 4.420 nan 0.000 0.256 68 P C -2.052 175.283 177.300 0.058 0.000 1.173 68 P CA -0.177 62.954 63.100 0.051 0.000 0.768 68 P CB 0.429 32.155 31.700 0.043 0.000 0.758 69 P HA 0.069 nan 4.420 nan 0.000 0.230 69 P C 0.184 177.521 177.300 0.061 0.000 1.168 69 P CA 0.804 63.951 63.100 0.077 0.000 0.793 69 P CB 0.778 32.534 31.700 0.094 0.000 0.851 70 L N 0.595 121.851 121.223 0.056 0.000 2.342 70 L HA 0.443 4.783 4.340 0.001 0.000 0.276 70 L C -0.703 176.209 176.870 0.070 0.000 0.997 70 L CA -0.868 54.004 54.840 0.052 0.000 0.838 70 L CB 2.532 44.628 42.059 0.063 0.000 1.224 70 L HN -0.353 nan 8.230 nan 0.000 0.416 71 V N 4.139 124.105 119.914 0.087 0.000 2.531 71 V HA 0.520 4.641 4.120 0.001 0.000 0.301 71 V C 0.105 176.357 176.094 0.265 0.000 1.034 71 V CA -0.360 62.026 62.300 0.143 0.000 0.865 71 V CB 2.011 33.907 31.823 0.121 0.000 0.995 71 V HN 0.741 nan 8.190 nan 0.000 0.424 72 M N 3.558 123.284 119.600 0.211 0.000 2.849 72 M HA 0.624 5.104 4.480 0.001 0.000 0.299 72 M C -0.357 175.967 176.300 0.040 0.000 1.223 72 M CA -0.739 54.649 55.300 0.148 0.000 0.856 72 M CB 2.054 34.691 32.600 0.062 0.000 1.680 72 M HN 0.595 nan 8.290 nan 0.000 0.506 73 M N 1.164 120.625 119.600 -0.231 0.000 2.264 73 M HA 0.566 5.046 4.480 0.001 0.000 0.352 73 M C -0.856 175.307 176.300 -0.229 0.000 1.173 73 M CA -0.423 54.710 55.300 -0.279 0.000 1.075 73 M CB 1.201 33.539 32.600 -0.436 0.000 1.621 73 M HN 0.752 nan 8.290 nan 0.000 0.457 74 A N 3.832 126.519 122.820 -0.221 0.000 2.316 74 A HA 0.744 5.064 4.320 0.001 0.000 0.284 74 A C -0.048 177.203 177.584 -0.554 0.000 1.115 74 A CA -0.532 51.318 52.037 -0.312 0.000 0.812 74 A CB 0.442 19.342 19.000 -0.167 0.000 1.064 74 A HN 1.028 nan 8.150 nan 0.000 0.489 75 A N 1.464 123.865 122.820 -0.699 0.000 2.567 75 A HA 0.413 4.733 4.320 0.001 0.000 0.240 75 A C 0.409 177.798 177.584 -0.325 0.000 1.053 75 A CA -0.109 51.453 52.037 -0.792 0.000 0.755 75 A CB -0.497 18.231 19.000 -0.453 0.000 0.978 75 A HN 1.181 nan 8.150 nan 0.000 0.507 76 V N 3.561 123.396 119.914 -0.131 0.000 2.540 76 V HA -0.042 4.079 4.120 0.001 0.000 0.297 76 V C 1.160 177.224 176.094 -0.050 0.000 1.024 76 V CA 0.465 62.734 62.300 -0.051 0.000 1.105 76 V CB 0.073 31.904 31.823 0.013 0.000 0.938 76 V HN 1.053 nan 8.190 nan 0.000 0.482 77 E N 4.141 124.309 120.200 -0.053 0.000 3.298 77 E HA 0.048 4.398 4.350 0.001 0.000 0.224 77 E C 1.028 177.614 176.600 -0.023 0.000 1.033 77 E CA 0.944 57.322 56.400 -0.037 0.000 0.929 77 E CB -0.728 28.960 29.700 -0.021 0.000 0.920 77 E HN 0.976 nan 8.360 nan 0.000 0.564 78 G N 4.286 113.071 108.800 -0.025 0.000 2.535 78 G HA2 -0.212 3.748 3.960 0.001 0.000 0.095 78 G HA3 -0.212 3.748 3.960 0.001 0.000 0.095 78 G C -0.426 174.469 174.900 -0.008 0.000 2.409 78 G CA -0.201 44.891 45.100 -0.012 0.000 1.254 78 G HN 0.693 nan 8.290 nan 0.000 0.367 79 D N 1.837 122.243 120.400 0.010 0.000 2.352 79 D HA 0.423 5.063 4.640 0.001 0.000 0.238 79 D C 0.387 176.693 176.300 0.009 0.000 1.286 79 D CA 0.927 54.944 54.000 0.028 0.000 0.923 79 D CB 0.124 40.970 40.800 0.076 0.000 1.146 79 D HN 0.333 nan 8.370 nan 0.000 0.471 80 T N -0.586 113.982 114.554 0.022 0.000 2.852 80 T HA 0.459 4.809 4.350 0.001 0.000 0.281 80 T C -0.201 174.501 174.700 0.002 0.000 0.993 80 T CA -0.728 61.368 62.100 -0.007 0.000 0.933 80 T CB 0.721 69.588 68.868 -0.002 0.000 1.187 80 T HN 0.337 nan 8.240 nan 0.000 0.559 81 L N 1.316 122.516 121.223 -0.038 0.000 2.385 81 L HA 0.516 4.856 4.340 0.001 0.000 0.273 81 L C -1.033 175.832 176.870 -0.008 0.000 0.990 81 L CA -0.682 54.133 54.840 -0.042 0.000 0.821 81 L CB 1.809 43.772 42.059 -0.160 0.000 1.279 81 L HN 0.579 nan 8.230 nan 0.000 0.412 82 D N 5.566 125.981 120.400 0.026 0.000 2.351 82 D HA 0.279 4.920 4.640 0.001 0.000 0.251 82 D C -1.540 174.737 176.300 -0.039 0.000 1.137 82 D CA -1.151 52.848 54.000 -0.002 0.000 0.879 82 D CB 1.392 42.197 40.800 0.009 0.000 1.181 82 D HN 0.435 nan 8.370 nan 0.000 0.448 83 P HA -0.107 nan 4.420 nan 0.000 0.217 83 P C 0.771 178.033 177.300 -0.063 0.000 1.154 83 P CA 0.951 64.020 63.100 -0.051 0.000 0.841 83 P CB 0.309 31.988 31.700 -0.034 0.000 0.788 84 E N 0.065 120.235 120.200 -0.049 0.000 2.118 84 E HA -0.111 4.239 4.350 0.001 0.000 0.195 84 E C 2.184 178.730 176.600 -0.090 0.000 0.992 84 E CA 1.129 57.501 56.400 -0.047 0.000 0.804 84 E CB -0.546 29.140 29.700 -0.023 0.000 0.741 84 E HN 0.023 nan 8.360 nan 0.000 0.458 85 V N 1.489 121.320 119.914 -0.137 0.000 2.231 85 V HA -0.339 3.782 4.120 0.001 0.000 0.250 85 V C 2.374 178.141 176.094 -0.545 0.000 1.058 85 V CA 2.367 64.489 62.300 -0.296 0.000 1.022 85 V CB -0.571 31.077 31.823 -0.291 0.000 0.640 85 V HN 0.321 nan 8.190 nan 0.000 0.445 86 E N -0.311 119.651 120.200 -0.396 0.000 2.153 86 E HA -0.252 4.098 4.350 0.001 0.000 0.194 86 E C 2.473 178.996 176.600 -0.128 0.000 0.988 86 E CA 1.140 57.347 56.400 -0.320 0.000 0.811 86 E CB -0.072 29.529 29.700 -0.165 0.000 0.746 86 E HN 0.467 nan 8.360 nan 0.000 0.466 87 R N 0.549 121.000 120.500 -0.082 0.000 2.075 87 R HA -0.128 4.213 4.340 0.001 0.000 0.232 87 R C 2.512 178.838 176.300 0.043 0.000 1.126 87 R CA 1.444 57.539 56.100 -0.009 0.000 0.963 87 R CB -0.157 30.137 30.300 -0.010 0.000 0.858 87 R HN 0.029 nan 8.270 nan 0.000 0.435 88 R N -0.593 119.938 120.500 0.051 0.000 2.096 88 R HA -0.179 4.161 4.340 0.001 0.000 0.235 88 R C 1.696 178.159 176.300 0.271 0.000 1.127 88 R CA 1.561 57.744 56.100 0.139 0.000 0.968 88 R CB -0.303 30.088 30.300 0.152 0.000 0.861 88 R HN 0.245 nan 8.270 nan 0.000 0.440 89 Y N 0.601 120.916 120.300 0.025 0.000 2.200 89 Y HA -0.072 4.479 4.550 0.000 0.000 0.290 89 Y C 2.371 178.289 175.900 0.031 0.000 1.137 89 Y CA 1.053 59.172 58.100 0.032 0.000 1.163 89 Y CB -0.569 37.913 38.460 0.036 0.000 0.988 89 Y HN 0.054 nan 8.280 nan 0.000 0.518 90 R N 0.127 120.745 120.500 0.196 0.000 2.081 90 R HA -0.145 4.195 4.340 0.001 0.000 0.235 90 R C 1.578 177.929 176.300 0.086 0.000 1.131 90 R CA 1.393 57.561 56.100 0.114 0.000 0.960 90 R CB -0.294 30.051 30.300 0.075 0.000 0.856 90 R HN 0.374 nan 8.270 nan 0.000 0.436 91 N N 0.146 118.896 118.700 0.083 0.000 2.571 91 N HA -0.060 4.680 4.740 0.001 0.000 0.189 91 N C 1.061 176.605 175.510 0.056 0.000 1.154 91 N CA 0.866 53.952 53.050 0.060 0.000 0.907 91 N CB 0.332 38.851 38.487 0.053 0.000 0.977 91 N HN 0.253 nan 8.380 nan 0.000 0.449 92 A N 0.209 123.070 122.820 0.067 0.000 1.942 92 A HA 0.129 4.450 4.320 0.001 0.000 0.209 92 A C 1.962 179.568 177.584 0.037 0.000 1.214 92 A CA 0.288 52.350 52.037 0.042 0.000 0.686 92 A CB -0.106 18.910 19.000 0.028 0.000 0.871 92 A HN 0.055 nan 8.150 nan 0.000 0.460 93 L N 0.390 121.643 121.223 0.050 0.000 2.217 93 L HA 0.091 4.431 4.340 0.001 0.000 0.211 93 L C 0.747 177.645 176.870 0.047 0.000 1.107 93 L CA 1.123 55.993 54.840 0.051 0.000 0.783 93 L CB -0.374 41.722 42.059 0.063 0.000 0.919 93 L HN 0.114 nan 8.230 nan 0.000 0.442 94 S N 0.020 115.747 115.700 0.045 0.000 2.695 94 S HA 0.477 4.947 4.470 0.001 0.000 0.275 94 S C 0.750 175.368 174.600 0.031 0.000 1.203 94 S CA -0.218 58.005 58.200 0.037 0.000 1.061 94 S CB 0.265 63.487 63.200 0.037 0.000 1.152 94 S HN 0.144 nan 8.310 nan 0.000 0.495 95 L N 1.415 122.655 121.223 0.027 0.000 3.337 95 L HA 0.165 4.506 4.340 0.001 0.000 0.313 95 L C 1.199 178.080 176.870 0.019 0.000 1.071 95 L CA 0.022 54.876 54.840 0.022 0.000 1.192 95 L CB 0.299 42.371 42.059 0.021 0.000 1.895 95 L HN 0.571 nan 8.230 nan 0.000 0.596 96 Q N -0.517 119.295 119.800 0.022 0.000 1.859 96 Q HA 0.569 4.910 4.340 0.001 0.000 0.180 96 Q C -0.333 175.680 176.000 0.022 0.000 0.765 96 Q CA 0.212 56.026 55.803 0.019 0.000 0.888 96 Q CB 1.367 30.116 28.738 0.018 0.000 1.230 96 Q HN 0.090 nan 8.270 nan 0.000 0.402 97 A N 0.931 123.767 122.820 0.026 0.000 2.540 97 A HA 0.730 5.051 4.320 0.001 0.000 0.297 97 A C -2.975 174.628 177.584 0.031 0.000 1.056 97 A CA -1.470 50.585 52.037 0.029 0.000 0.700 97 A CB 1.083 20.106 19.000 0.038 0.000 1.280 97 A HN 0.052 nan 8.150 nan 0.000 0.398 98 P HA 0.248 nan 4.420 nan 0.000 0.267 98 P C -0.462 176.859 177.300 0.036 0.000 1.201 98 P CA -0.049 63.067 63.100 0.027 0.000 0.775 98 P CB 0.453 32.165 31.700 0.020 0.000 0.854 99 C N 4.048 123.370 119.300 0.037 0.000 2.369 99 C HA 0.593 5.054 4.460 0.001 0.000 0.322 99 C C -2.202 172.813 174.990 0.042 0.000 1.258 99 C CA -1.720 57.325 59.018 0.045 0.000 1.487 99 C CB -0.129 27.641 27.740 0.051 0.000 2.165 99 C HN 0.546 nan 8.230 nan 0.000 0.483 100 P HA 0.316 nan 4.420 nan 0.000 0.274 100 P C -0.872 176.453 177.300 0.042 0.000 1.260 100 P CA -0.122 63.002 63.100 0.041 0.000 0.793 100 P CB 0.504 32.233 31.700 0.048 0.000 1.048 101 D N -0.526 119.895 120.400 0.035 0.000 2.339 101 D HA 0.269 4.910 4.640 0.001 0.000 0.245 101 D C -0.157 176.168 176.300 0.042 0.000 1.115 101 D CA 0.198 54.218 54.000 0.033 0.000 0.917 101 D CB 0.230 41.045 40.800 0.024 0.000 1.192 101 D HN 0.155 nan 8.370 nan 0.000 0.428 102 I N 2.335 122.931 120.570 0.042 0.000 2.354 102 I HA 0.336 4.507 4.170 0.001 0.000 0.292 102 I C 0.034 176.174 176.117 0.038 0.000 0.989 102 I CA -0.774 60.557 61.300 0.051 0.000 1.188 102 I CB 0.756 38.794 38.000 0.063 0.000 1.342 102 I HN 0.276 nan 8.210 nan 0.000 0.457 103 I N 3.802 124.399 120.570 0.046 0.000 2.982 103 I HA 0.695 4.865 4.170 0.001 0.000 0.312 103 I C -0.774 175.372 176.117 0.048 0.000 1.041 103 I CA -0.953 60.369 61.300 0.037 0.000 1.053 103 I CB 1.979 40.002 38.000 0.038 0.000 1.248 103 I HN 0.530 nan 8.210 nan 0.000 0.471 104 R N 3.557 124.077 120.500 0.032 0.000 2.807 104 R HA 0.770 5.110 4.340 0.001 0.000 0.276 104 R C -0.898 175.432 176.300 0.048 0.000 0.979 104 R CA -0.841 55.279 56.100 0.035 0.000 0.928 104 R CB 2.633 32.915 30.300 -0.030 0.000 1.191 104 R HN 0.809 nan 8.270 nan 0.000 0.471 105 I N -1.791 118.834 120.570 0.092 0.000 3.145 105 I HA 0.487 4.657 4.170 0.001 0.000 0.313 105 I C -0.505 175.661 176.117 0.082 0.000 1.122 105 I CA -1.338 60.021 61.300 0.099 0.000 0.987 105 I CB 2.028 40.116 38.000 0.147 0.000 1.236 105 I HN 0.429 nan 8.210 nan 0.000 0.453 106 N N 1.981 120.722 118.700 0.068 0.000 2.374 106 N HA 0.025 4.765 4.740 0.001 0.000 0.241 106 N C 0.990 176.523 175.510 0.039 0.000 1.262 106 N CA 0.209 53.280 53.050 0.035 0.000 0.880 106 N CB 1.014 39.538 38.487 0.062 0.000 1.105 106 N HN 0.761 nan 8.380 nan 0.000 0.438 107 R N 1.912 122.357 120.500 -0.091 0.000 2.094 107 R HA -0.173 4.167 4.340 0.001 0.000 0.239 107 R C 1.393 177.463 176.300 -0.384 0.000 1.137 107 R CA 1.717 57.642 56.100 -0.291 0.000 0.943 107 R CB -0.353 29.695 30.300 -0.420 0.000 0.850 107 R HN 0.649 nan 8.270 nan 0.000 0.433 108 F N 0.537 120.359 119.950 -0.212 0.000 2.134 108 F HA -0.086 4.442 4.527 0.001 0.000 0.299 108 F C 2.525 178.342 175.800 0.029 0.000 1.097 108 F CA 1.185 59.127 58.000 -0.098 0.000 1.264 108 F CB -0.970 38.025 39.000 -0.009 0.000 1.001 108 F HN 0.184 nan 8.300 nan 0.000 0.479 109 A N -0.705 122.265 122.820 0.250 0.000 1.908 109 A HA -0.243 4.077 4.320 0.001 0.000 0.218 109 A C 2.190 179.901 177.584 0.211 0.000 1.181 109 A CA 1.484 53.634 52.037 0.188 0.000 0.627 109 A CB -1.446 17.639 19.000 0.142 0.000 0.818 109 A HN 0.355 nan 8.150 nan 0.000 0.445 110 F N -0.671 119.340 119.950 0.102 0.000 2.102 110 F HA -0.199 4.329 4.527 0.001 0.000 0.298 110 F C 2.264 178.281 175.800 0.361 0.000 1.105 110 F CA 1.844 59.948 58.000 0.173 0.000 1.239 110 F CB -0.357 38.731 39.000 0.147 0.000 0.991 110 F HN 0.389 nan 8.300 nan 0.000 0.474 111 Y N 0.091 120.657 120.300 0.442 0.000 2.145 111 Y HA -0.252 4.298 4.550 0.001 0.000 0.286 111 Y C 2.483 178.491 175.900 0.180 0.000 1.145 111 Y CA 1.032 59.331 58.100 0.331 0.000 1.148 111 Y CB -0.508 38.131 38.460 0.298 0.000 0.981 111 Y HN 0.125 nan 8.280 nan 0.000 0.507 112 E N 0.083 120.478 120.200 0.324 0.000 2.110 112 E HA -0.240 4.110 4.350 0.001 0.000 0.193 112 E C 2.134 178.791 176.600 0.095 0.000 0.988 112 E CA 0.921 57.422 56.400 0.169 0.000 0.804 112 E CB -0.133 29.640 29.700 0.122 0.000 0.745 112 E HN 0.200 nan 8.360 nan 0.000 0.458 113 R N 0.935 121.472 120.500 0.061 0.000 2.075 113 R HA -0.044 4.296 4.340 0.001 0.000 0.232 113 R C 2.037 178.311 176.300 -0.042 0.000 1.126 113 R CA 1.420 57.499 56.100 -0.035 0.000 0.963 113 R CB -0.468 29.747 30.300 -0.143 0.000 0.858 113 R HN 0.142 nan 8.270 nan 0.000 0.435 114 A N 0.209 123.031 122.820 0.002 0.000 1.972 114 A HA -0.196 4.124 4.320 0.001 0.000 0.219 114 A C 1.977 179.611 177.584 0.084 0.000 1.169 114 A CA 1.522 53.604 52.037 0.075 0.000 0.635 114 A CB -0.446 18.758 19.000 0.341 0.000 0.810 114 A HN 0.514 nan 8.150 nan 0.000 0.446 115 Q N -0.608 119.241 119.800 0.082 0.000 2.291 115 Q HA -0.086 4.255 4.340 0.001 0.000 0.205 115 Q C 1.326 177.340 176.000 0.023 0.000 0.970 115 Q CA 1.369 57.202 55.803 0.050 0.000 0.876 115 Q CB -0.047 28.723 28.738 0.053 0.000 0.935 115 Q HN 0.657 nan 8.270 nan 0.000 0.455 116 K N -0.322 120.089 120.400 0.019 0.000 2.358 116 K HA 0.262 4.582 4.320 0.001 0.000 0.197 116 K C 0.250 176.857 176.600 0.012 0.000 1.025 116 K CA -0.113 56.178 56.287 0.007 0.000 1.104 116 K CB 0.792 33.295 32.500 0.005 0.000 0.855 116 K HN 0.026 nan 8.250 nan 0.000 0.531 117 A N 0.716 123.547 122.820 0.019 0.000 2.448 117 A HA 0.020 4.340 4.320 0.001 0.000 0.239 117 A C 0.625 178.254 177.584 0.075 0.000 1.080 117 A CA -0.124 51.941 52.037 0.047 0.000 0.779 117 A CB -0.006 19.013 19.000 0.031 0.000 1.026 117 A HN 0.305 nan 8.150 nan 0.000 0.499 118 F N 0.959 120.911 119.950 0.002 0.000 2.206 118 F HA 0.312 4.840 4.527 0.000 0.000 0.298 118 F C 1.105 176.920 175.800 0.024 0.000 1.090 118 F CA 1.693 59.704 58.000 0.018 0.000 1.323 118 F CB 0.048 39.069 39.000 0.034 0.000 1.028 118 F HN 0.788 nan 8.300 nan 0.000 0.492 119 A N -0.560 122.406 122.820 0.244 0.000 2.601 119 A HA 0.616 4.937 4.320 0.001 0.000 0.291 119 A C -1.553 176.106 177.584 0.124 0.000 1.075 119 A CA -0.617 51.519 52.037 0.165 0.000 0.671 119 A CB 0.677 19.828 19.000 0.251 0.000 1.277 119 A HN 0.037 nan 8.150 nan 0.000 0.417 120 I N 0.924 121.552 120.570 0.096 0.000 2.466 120 I HA 0.442 4.612 4.170 0.001 0.000 0.289 120 I C -0.984 175.186 176.117 0.089 0.000 1.026 120 I CA -0.933 60.427 61.300 0.100 0.000 1.078 120 I CB 2.158 40.223 38.000 0.110 0.000 1.249 120 I HN 0.295 nan 8.210 nan 0.000 0.429 121 V N 7.248 127.244 119.914 0.135 0.000 2.294 121 V HA 0.333 4.453 4.120 0.001 0.000 0.272 121 V C 0.080 176.202 176.094 0.047 0.000 1.027 121 V CA -0.483 61.861 62.300 0.075 0.000 0.823 121 V CB 1.501 33.348 31.823 0.040 0.000 1.030 121 V HN 0.555 nan 8.190 nan 0.000 0.457 122 I N 5.933 126.520 120.570 0.028 0.000 2.396 122 I HA 0.399 4.569 4.170 0.001 0.000 0.289 122 I C 0.954 177.073 176.117 0.003 0.000 1.056 122 I CA 0.396 61.721 61.300 0.042 0.000 1.365 122 I CB 1.076 39.115 38.000 0.065 0.000 1.407 122 I HN 0.812 nan 8.210 nan 0.000 0.509 123 T N 2.448 116.994 114.554 -0.014 0.000 2.876 123 T HA 0.469 4.820 4.350 0.001 0.000 0.277 123 T C 0.910 175.586 174.700 -0.039 0.000 0.997 123 T CA -0.199 61.874 62.100 -0.046 0.000 0.966 123 T CB 1.333 70.154 68.868 -0.078 0.000 1.312 123 T HN 0.589 nan 8.240 nan 0.000 0.598 124 G N -0.475 108.297 108.800 -0.047 0.000 3.233 124 G HA2 0.210 4.170 3.960 0.001 0.000 0.227 124 G HA3 0.210 4.170 3.960 0.001 0.000 0.227 124 G C 0.254 175.125 174.900 -0.048 0.000 1.175 124 G CA -0.279 44.792 45.100 -0.049 0.000 0.781 124 G HN 0.766 nan 8.290 nan 0.000 0.542 125 E N 0.711 120.892 120.200 -0.032 0.000 2.493 125 E HA 0.135 4.485 4.350 0.001 0.000 0.255 125 E C 1.533 178.115 176.600 -0.031 0.000 0.999 125 E CA 0.148 56.553 56.400 0.007 0.000 0.934 125 E CB 0.347 30.083 29.700 0.061 0.000 0.940 125 E HN 0.304 nan 8.360 nan 0.000 0.473 126 R N 3.206 123.705 120.500 -0.001 0.000 2.173 126 R HA 0.234 4.574 4.340 0.001 0.000 0.208 126 R C 0.573 176.951 176.300 0.130 0.000 1.035 126 R CA 0.479 56.590 56.100 0.019 0.000 1.004 126 R CB 0.131 30.459 30.300 0.046 0.000 0.917 126 R HN 0.522 nan 8.270 nan 0.000 0.462 127 A N 2.154 125.031 122.820 0.094 0.000 2.520 127 A HA 0.014 4.334 4.320 0.001 0.000 0.235 127 A C -0.168 177.472 177.584 0.092 0.000 1.065 127 A CA 0.238 52.325 52.037 0.084 0.000 0.764 127 A CB 0.208 19.242 19.000 0.056 0.000 1.002 127 A HN 0.145 nan 8.150 nan 0.000 0.502 128 K N 0.487 120.908 120.400 0.033 0.000 2.270 128 K HA 0.299 4.619 4.320 0.001 0.000 0.276 128 K C -0.956 175.622 176.600 -0.036 0.000 1.023 128 K CA 0.001 56.226 56.287 -0.105 0.000 0.955 128 K CB 0.223 32.586 32.500 -0.227 0.000 0.975 128 K HN 0.638 nan 8.250 nan 0.000 0.471 129 Y N -0.574 119.735 120.300 0.016 0.000 3.305 129 Y HA -0.231 4.320 4.550 0.001 0.000 0.209 129 Y C 1.135 177.005 175.900 -0.051 0.000 1.354 129 Y CA 0.153 58.221 58.100 -0.053 0.000 1.392 129 Y CB -1.744 36.664 38.460 -0.086 0.000 1.446 129 Y HN 0.990 nan 8.280 nan 0.000 0.553 130 G N -0.300 108.560 108.800 0.100 0.000 3.042 130 G HA2 0.008 3.968 3.960 0.001 0.000 0.212 130 G HA3 0.008 3.968 3.960 0.001 0.000 0.212 130 G C 0.504 175.521 174.900 0.196 0.000 1.166 130 G CA -0.231 44.968 45.100 0.164 0.000 0.767 130 G HN 0.285 nan 8.290 nan 0.000 0.546 131 N N 0.582 119.298 118.700 0.027 0.000 2.479 131 N HA 0.311 5.052 4.740 0.001 0.000 0.257 131 N C -0.806 174.736 175.510 0.053 0.000 1.232 131 N CA 0.272 53.268 53.050 -0.089 0.000 0.920 131 N CB 2.051 40.248 38.487 -0.484 0.000 1.105 131 N HN 0.176 nan 8.380 nan 0.000 0.444 132 I N 1.065 121.738 120.570 0.172 0.000 2.743 132 I HA 0.284 4.454 4.170 0.001 0.000 0.292 132 I C -1.661 174.515 176.117 0.097 0.000 1.343 132 I CA -0.714 60.710 61.300 0.206 0.000 1.038 132 I CB 1.964 40.066 38.000 0.171 0.000 1.311 132 I HN 0.335 nan 8.210 nan 0.000 0.426 133 L N 7.499 128.772 121.223 0.083 0.000 2.322 133 L HA 0.644 4.984 4.340 0.001 0.000 0.281 133 L C -1.765 175.004 176.870 -0.167 0.000 1.014 133 L CA -0.582 54.182 54.840 -0.127 0.000 0.815 133 L CB 1.479 43.423 42.059 -0.192 0.000 1.247 133 L HN 0.528 nan 8.230 nan 0.000 0.421 134 L N 5.153 126.195 121.223 -0.301 0.000 2.322 134 L HA 0.517 4.857 4.340 0.001 0.000 0.281 134 L C -0.394 176.471 176.870 -0.009 0.000 1.014 134 L CA -0.144 54.568 54.840 -0.213 0.000 0.815 134 L CB 1.636 43.371 42.059 -0.540 0.000 1.247 134 L HN 0.493 nan 8.230 nan 0.000 0.421 135 K N 2.856 123.335 120.400 0.131 0.000 2.235 135 K HA 0.385 4.705 4.320 0.001 0.000 0.266 135 K C -0.544 176.196 176.600 0.234 0.000 0.980 135 K CA -0.758 55.621 56.287 0.154 0.000 0.849 135 K CB 1.103 33.651 32.500 0.081 0.000 1.098 135 K HN 0.466 nan 8.250 nan 0.000 0.445 136 K N 2.078 122.566 120.400 0.146 0.000 2.270 136 K HA 0.229 4.549 4.320 0.001 0.000 0.276 136 K C 0.016 176.582 176.600 -0.056 0.000 1.023 136 K CA -0.178 55.974 56.287 -0.226 0.000 0.955 136 K CB 0.941 33.200 32.500 -0.401 0.000 0.975 136 K HN 0.789 nan 8.250 nan 0.000 0.471 137 G N 1.055 109.758 108.800 -0.162 0.000 2.828 137 G HA2 0.347 4.308 3.960 0.001 0.000 0.244 137 G HA3 0.347 4.308 3.960 0.001 0.000 0.244 137 G C -1.065 173.696 174.900 -0.232 0.000 1.365 137 G CA -0.710 44.347 45.100 -0.072 0.000 1.041 137 G HN 0.446 nan 8.290 nan 0.000 0.560 138 V N 1.392 121.124 119.914 -0.304 0.000 2.304 138 V HA 0.228 4.349 4.120 0.001 0.000 0.262 138 V C 0.355 176.348 176.094 -0.167 0.000 1.061 138 V CA -0.544 61.584 62.300 -0.286 0.000 0.872 138 V CB 0.171 31.802 31.823 -0.320 0.000 1.077 138 V HN 0.653 nan 8.190 nan 0.000 0.480 139 T N 7.416 121.876 114.554 -0.157 0.000 2.822 139 T HA 0.122 4.473 4.350 0.001 0.000 0.288 139 T C -1.294 173.356 174.700 -0.083 0.000 0.991 139 T CA -0.341 61.689 62.100 -0.118 0.000 1.176 139 T CB 0.163 68.962 68.868 -0.114 0.000 0.951 139 T HN 0.545 nan 8.240 nan 0.000 0.526 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 140 P CB 0.000 31.679 31.700 -0.035 0.000 0.726