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 1iv4_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.283 176.300 -0.029 0.000 0.893 2 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 2 R CB 0.000 30.199 30.300 -0.168 0.000 0.687 3 I N 0.155 120.706 120.570 -0.031 0.000 2.828 3 I HA 0.821 4.991 4.170 0.000 0.000 0.302 3 I C -0.821 175.310 176.117 0.024 0.000 1.101 3 I CA -0.457 60.848 61.300 0.009 0.000 1.031 3 I CB 2.431 40.438 38.000 0.011 0.000 1.231 3 I HN 0.737 nan 8.210 nan 0.000 0.427 4 G N 4.118 112.958 108.800 0.067 0.000 2.706 4 G HA2 0.510 4.470 3.960 0.000 0.000 0.297 4 G HA3 0.510 4.470 3.960 0.000 0.000 0.297 4 G C -2.540 172.458 174.900 0.163 0.000 1.403 4 G CA -0.347 44.809 45.100 0.094 0.000 0.954 4 G HN 0.496 nan 8.290 nan 0.000 0.500 5 Y N 0.632 120.941 120.300 0.015 0.000 2.391 5 Y HA 0.726 5.276 4.550 0.000 0.000 0.341 5 Y C 0.085 175.999 175.900 0.022 0.000 0.965 5 Y CA -0.613 57.497 58.100 0.016 0.000 1.067 5 Y CB 2.249 40.714 38.460 0.008 0.000 1.199 5 Y HN 0.868 nan 8.280 nan 0.000 0.450 6 G N 4.274 112.732 108.800 -0.571 0.000 2.660 6 G HA2 0.626 4.586 3.960 0.000 0.000 0.294 6 G HA3 0.626 4.586 3.960 0.000 0.000 0.294 6 G C -1.853 172.746 174.900 -0.501 0.000 1.369 6 G CA -0.934 43.922 45.100 -0.405 0.000 0.912 6 G HN 0.576 nan 8.290 nan 0.000 0.479 7 E N -0.323 119.702 120.200 -0.291 0.000 2.367 7 E HA 0.534 4.884 4.350 0.000 0.000 0.273 7 E C -1.756 174.800 176.600 -0.074 0.000 0.903 7 E CA -0.776 55.509 56.400 -0.191 0.000 0.764 7 E CB 3.123 32.727 29.700 -0.159 0.000 1.252 7 E HN 0.394 nan 8.360 nan 0.000 0.446 8 D N 0.107 120.489 120.400 -0.031 0.000 2.609 8 D HA 0.472 5.112 4.640 0.000 0.000 0.239 8 D C -1.706 174.580 176.300 -0.023 0.000 1.229 8 D CA -0.297 53.699 54.000 -0.007 0.000 0.808 8 D CB 1.979 42.842 40.800 0.105 0.000 1.448 8 D HN 0.408 nan 8.370 nan 0.000 0.433 9 S N 0.944 116.581 115.700 -0.104 0.000 2.579 9 S HA 0.697 5.167 4.470 0.000 0.000 0.272 9 S C -1.431 173.036 174.600 -0.222 0.000 1.141 9 S CA -0.828 57.342 58.200 -0.049 0.000 0.843 9 S CB 1.976 65.175 63.200 -0.002 0.000 1.122 9 S HN 0.480 nan 8.310 nan 0.000 0.468 10 H N 0.238 119.392 119.070 0.139 0.000 2.865 10 H HA 0.445 5.001 4.556 0.000 0.000 0.362 10 H C -0.515 174.832 175.328 0.031 0.000 1.114 10 H CA -0.610 55.493 56.048 0.093 0.000 1.208 10 H CB 2.025 31.813 29.762 0.043 0.000 1.727 10 H HN 0.731 nan 8.280 nan 0.000 0.534 11 R N 2.109 122.620 120.500 0.020 0.000 2.623 11 R HA 0.199 4.539 4.340 0.000 0.000 0.271 11 R C -0.487 175.706 176.300 -0.179 0.000 1.043 11 R CA -0.166 55.712 56.100 -0.370 0.000 1.083 11 R CB 0.391 30.541 30.300 -0.251 0.000 0.974 11 R HN 0.414 nan 8.270 nan 0.000 0.436 12 L N 3.486 124.567 121.223 -0.238 0.000 2.309 12 L HA 0.409 4.750 4.340 0.000 0.000 0.282 12 L C -0.116 176.692 176.870 -0.103 0.000 1.036 12 L CA -0.284 54.484 54.840 -0.121 0.000 0.806 12 L CB 1.718 43.722 42.059 -0.092 0.000 1.220 12 L HN 0.684 nan 8.230 nan 0.000 0.429 13 E N 1.165 121.321 120.200 -0.073 0.000 2.367 13 E HA 0.284 4.634 4.350 0.000 0.000 0.273 13 E C -1.321 175.249 176.600 -0.049 0.000 0.903 13 E CA -0.923 55.443 56.400 -0.057 0.000 0.764 13 E CB 2.447 32.120 29.700 -0.045 0.000 1.252 13 E HN 0.437 nan 8.360 nan 0.000 0.446 14 E N -0.096 120.080 120.200 -0.040 0.000 2.414 14 E HA 0.204 4.554 4.350 0.000 0.000 0.263 14 E C 0.704 177.282 176.600 -0.036 0.000 1.000 14 E CA 1.571 57.949 56.400 -0.037 0.000 0.914 14 E CB 0.441 30.124 29.700 -0.028 0.000 0.948 14 E HN 0.744 nan 8.360 nan 0.000 0.444 15 G N 3.179 111.954 108.800 -0.042 0.000 2.148 15 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 15 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 15 G C -0.000 174.873 174.900 -0.043 0.000 0.981 15 G CA 0.267 45.343 45.100 -0.040 0.000 0.670 15 G HN 0.453 nan 8.290 nan 0.000 0.528 16 R N 0.830 121.298 120.500 -0.053 0.000 2.536 16 R HA 0.531 4.871 4.340 0.000 0.000 0.279 16 R C -2.223 174.019 176.300 -0.098 0.000 1.001 16 R CA -1.798 54.270 56.100 -0.052 0.000 1.027 16 R CB 1.221 31.497 30.300 -0.039 0.000 1.096 16 R HN 0.132 nan 8.270 nan 0.000 0.502 17 P HA 0.008 nan 4.420 nan 0.000 0.271 17 P C -1.059 176.014 177.300 -0.378 0.000 1.218 17 P CA -0.335 62.602 63.100 -0.271 0.000 0.780 17 P CB 0.725 32.259 31.700 -0.276 0.000 0.901 18 L N 4.601 125.538 121.223 -0.476 0.000 2.272 18 L HA 0.405 4.745 4.340 0.000 0.000 0.289 18 L C -1.221 175.299 176.870 -0.584 0.000 1.032 18 L CA -0.714 53.889 54.840 -0.395 0.000 0.810 18 L CB 0.016 41.914 42.059 -0.269 0.000 1.205 18 L HN 0.184 nan 8.230 nan 0.000 0.422 19 Y N 5.812 126.034 120.300 -0.131 0.000 2.335 19 Y HA 0.696 5.246 4.550 -0.000 0.000 0.338 19 Y C -0.454 175.366 175.900 -0.133 0.000 0.977 19 Y CA -0.583 57.438 58.100 -0.132 0.000 1.114 19 Y CB 1.537 39.917 38.460 -0.134 0.000 1.182 19 Y HN 0.426 nan 8.280 nan 0.000 0.463 20 L N 2.429 123.665 121.223 0.022 0.000 2.464 20 L HA 0.317 4.657 4.340 0.000 0.000 0.266 20 L C -0.341 176.535 176.870 0.009 0.000 0.965 20 L CA -0.939 53.895 54.840 -0.009 0.000 0.833 20 L CB 2.104 44.135 42.059 -0.047 0.000 1.296 20 L HN 0.907 nan 8.230 nan 0.000 0.405 21 C N 2.555 121.862 119.300 0.012 0.000 4.331 21 C HA -0.147 4.313 4.460 0.000 0.000 0.293 21 C C 1.493 176.489 174.990 0.009 0.000 1.436 21 C CA 0.798 59.828 59.018 0.020 0.000 1.993 21 C CB -2.450 25.320 27.740 0.049 0.000 1.266 21 C HN 1.374 nan 8.230 nan 0.000 0.795 22 G N -1.582 107.217 108.800 -0.002 0.000 2.194 22 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 22 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 22 G C -0.126 174.792 174.900 0.030 0.000 0.987 22 G CA 0.278 45.368 45.100 -0.017 0.000 0.635 22 G HN 0.735 nan 8.290 nan 0.000 0.520 23 L N 1.106 122.369 121.223 0.066 0.000 2.334 23 L HA 0.628 4.968 4.340 0.000 0.000 0.273 23 L C 0.533 177.471 176.870 0.112 0.000 1.013 23 L CA -1.246 53.639 54.840 0.075 0.000 0.816 23 L CB 1.716 43.781 42.059 0.011 0.000 1.278 23 L HN 0.040 nan 8.230 nan 0.000 0.431 24 L N 4.146 125.419 121.223 0.082 0.000 2.410 24 L HA 0.277 4.617 4.340 0.000 0.000 0.273 24 L C -0.523 176.200 176.870 -0.245 0.000 1.144 24 L CA 0.158 54.898 54.840 -0.166 0.000 0.863 24 L CB 0.737 42.741 42.059 -0.092 0.000 1.140 24 L HN 0.398 nan 8.230 nan 0.000 0.463 25 I N 7.335 127.692 120.570 -0.355 0.000 2.355 25 I HA 0.318 4.488 4.170 0.000 0.000 0.288 25 I C -2.066 173.853 176.117 -0.330 0.000 0.999 25 I CA -2.552 58.495 61.300 -0.422 0.000 1.163 25 I CB 1.220 38.937 38.000 -0.472 0.000 1.316 25 I HN 0.356 nan 8.210 nan 0.000 0.454 26 P HA 0.070 nan 4.420 nan 0.000 0.261 26 P C -0.207 177.017 177.300 -0.127 0.000 1.183 26 P CA 0.527 63.544 63.100 -0.138 0.000 0.761 26 P CB 0.621 32.296 31.700 -0.043 0.000 0.785 27 S N 3.302 118.932 115.700 -0.118 0.000 2.543 27 S HA 0.445 4.915 4.470 0.000 0.000 0.274 27 S C -2.112 172.438 174.600 -0.084 0.000 1.149 27 S CA -1.036 57.102 58.200 -0.104 0.000 0.866 27 S CB 1.000 64.115 63.200 -0.142 0.000 1.111 27 S HN 0.224 nan 8.310 nan 0.000 0.457 28 P HA 0.098 nan 4.420 nan 0.000 0.226 28 P C 0.345 177.610 177.300 -0.059 0.000 1.153 28 P CA 0.768 63.836 63.100 -0.052 0.000 0.777 28 P CB -0.200 31.477 31.700 -0.039 0.000 0.794 29 V N -4.347 115.524 119.914 -0.071 0.000 3.007 29 V HA 0.972 5.092 4.120 0.000 0.000 0.311 29 V C -0.418 175.618 176.094 -0.095 0.000 1.120 29 V CA -0.529 61.727 62.300 -0.073 0.000 0.980 29 V CB 1.712 33.498 31.823 -0.061 0.000 1.033 29 V HN 0.177 nan 8.190 nan 0.000 0.429 30 G N 0.460 109.206 108.800 -0.091 0.000 2.682 30 G HA2 0.817 4.777 3.960 0.000 0.000 0.290 30 G HA3 0.817 4.777 3.960 0.000 0.000 0.290 30 G C -0.656 174.196 174.900 -0.080 0.000 1.425 30 G CA -0.437 44.598 45.100 -0.107 0.000 0.807 30 G HN 1.639 nan 8.290 nan 0.000 0.482 31 A N -0.362 122.408 122.820 -0.085 0.000 2.477 31 A HA 0.503 4.823 4.320 0.000 0.000 0.246 31 A C 0.135 177.686 177.584 -0.056 0.000 1.078 31 A CA -0.181 51.806 52.037 -0.084 0.000 0.770 31 A CB 0.495 19.372 19.000 -0.205 0.000 1.011 31 A HN 1.604 nan 8.150 nan 0.000 0.494 32 L N 3.098 124.300 121.223 -0.034 0.000 2.334 32 L HA 0.640 4.980 4.340 0.000 0.000 0.286 32 L C 0.089 176.955 176.870 -0.008 0.000 1.108 32 L CA 0.819 55.648 54.840 -0.018 0.000 0.875 32 L CB -0.128 41.916 42.059 -0.025 0.000 1.246 32 L HN 0.962 nan 8.230 nan 0.000 0.439 33 A N 2.963 125.776 122.820 -0.013 0.000 2.599 33 A HA 0.483 4.803 4.320 0.000 0.000 0.290 33 A C -0.142 177.480 177.584 0.063 0.000 1.101 33 A CA -0.593 51.432 52.037 -0.019 0.000 0.674 33 A CB 0.645 19.624 19.000 -0.034 0.000 1.277 33 A HN 0.620 nan 8.150 nan 0.000 0.419 34 H N 0.334 119.465 119.070 0.102 0.000 2.535 34 H HA 0.117 4.673 4.556 0.000 0.000 0.273 34 H C 1.521 176.911 175.328 0.102 0.000 0.983 34 H CA 1.183 57.285 56.048 0.090 0.000 1.238 34 H CB 0.013 29.829 29.762 0.091 0.000 1.412 34 H HN 0.700 nan 8.280 nan 0.000 0.562 35 S N 0.534 116.369 115.700 0.225 0.000 2.690 35 S HA 0.079 4.549 4.470 0.000 0.000 0.285 35 S C 1.056 175.705 174.600 0.082 0.000 1.135 35 S CA -0.239 58.082 58.200 0.202 0.000 1.020 35 S CB 1.206 64.606 63.200 0.333 0.000 1.159 35 S HN 0.219 nan 8.310 nan 0.000 0.534 36 D N -1.173 119.242 120.400 0.025 0.000 2.363 36 D HA 0.163 4.803 4.640 0.000 0.000 0.220 36 D C 1.347 177.600 176.300 -0.079 0.000 0.994 36 D CA 0.666 54.635 54.000 -0.053 0.000 0.890 36 D CB -1.095 39.531 40.800 -0.290 0.000 0.906 36 D HN 1.183 nan 8.370 nan 0.000 0.530 37 G N 0.650 109.300 108.800 -0.250 0.000 2.179 37 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 37 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 37 G C -0.196 174.391 174.900 -0.520 0.000 1.010 37 G CA 0.187 44.811 45.100 -0.793 0.000 0.736 37 G HN 0.538 nan 8.290 nan 0.000 0.513 38 D N 0.541 120.685 120.400 -0.426 0.000 2.367 38 D HA 0.517 5.157 4.640 0.000 0.000 0.255 38 D C 1.575 177.657 176.300 -0.364 0.000 1.300 38 D CA 0.528 54.346 54.000 -0.305 0.000 0.959 38 D CB 0.466 41.129 40.800 -0.228 0.000 1.064 38 D HN 0.378 nan 8.370 nan 0.000 0.509 39 A N 3.977 126.754 122.820 -0.072 0.000 1.972 39 A HA -0.058 4.262 4.320 0.000 0.000 0.219 39 A C 2.123 179.726 177.584 0.031 0.000 1.169 39 A CA 1.596 53.671 52.037 0.064 0.000 0.635 39 A CB -0.254 18.826 19.000 0.133 0.000 0.810 39 A HN 0.605 nan 8.150 nan 0.000 0.446 40 A N -0.680 122.143 122.820 0.007 0.000 1.858 40 A HA -0.106 4.214 4.320 0.000 0.000 0.216 40 A C 2.201 179.800 177.584 0.025 0.000 1.190 40 A CA 1.902 53.956 52.037 0.027 0.000 0.617 40 A CB -0.488 18.534 19.000 0.037 0.000 0.827 40 A HN 0.408 nan 8.150 nan 0.000 0.443 41 M N -0.609 118.983 119.600 -0.013 0.000 2.086 41 M HA -0.151 4.329 4.480 0.000 0.000 0.261 41 M C 2.008 178.392 176.300 0.140 0.000 1.067 41 M CA 1.776 57.092 55.300 0.026 0.000 1.116 41 M CB -1.674 30.915 32.600 -0.018 0.000 1.348 41 M HN 0.638 nan 8.290 nan 0.000 0.407 42 H N -0.596 118.519 119.070 0.074 0.000 2.321 42 H HA -0.054 4.502 4.556 0.000 0.000 0.300 42 H C 2.076 177.424 175.328 0.033 0.000 1.087 42 H CA 0.981 57.076 56.048 0.079 0.000 1.319 42 H CB 0.081 29.917 29.762 0.122 0.000 1.379 42 H HN 0.448 nan 8.280 nan 0.000 0.501 43 A N 1.143 124.048 122.820 0.143 0.000 1.902 43 A HA -0.144 4.176 4.320 0.000 0.000 0.217 43 A C 2.393 179.985 177.584 0.014 0.000 1.181 43 A CA 1.175 53.230 52.037 0.030 0.000 0.623 43 A CB -0.758 18.235 19.000 -0.012 0.000 0.818 43 A HN 0.271 nan 8.150 nan 0.000 0.443 44 L N -0.779 120.468 121.223 0.040 0.000 2.083 44 L HA -0.155 4.185 4.340 0.000 0.000 0.209 44 L C 2.797 179.697 176.870 0.050 0.000 1.083 44 L CA 1.714 56.576 54.840 0.037 0.000 0.752 44 L CB -0.775 41.307 42.059 0.039 0.000 0.899 44 L HN 0.365 nan 8.230 nan 0.000 0.433 45 T N -1.191 113.406 114.554 0.073 0.000 2.737 45 T HA -0.179 4.171 4.350 0.000 0.000 0.265 45 T C 1.471 176.217 174.700 0.075 0.000 1.038 45 T CA 1.432 63.581 62.100 0.081 0.000 1.144 45 T CB -0.229 68.698 68.868 0.097 0.000 0.866 45 T HN 0.264 nan 8.240 nan 0.000 0.434 46 D N 1.188 121.619 120.400 0.053 0.000 2.144 46 D HA -0.009 4.631 4.640 0.000 0.000 0.199 46 D C 2.321 178.633 176.300 0.020 0.000 0.984 46 D CA 1.172 55.186 54.000 0.023 0.000 0.834 46 D CB -0.452 40.341 40.800 -0.012 0.000 0.955 46 D HN 0.383 nan 8.370 nan 0.000 0.465 47 A N 0.437 123.262 122.820 0.009 0.000 1.902 47 A HA -0.141 4.179 4.320 0.000 0.000 0.217 47 A C 2.395 180.018 177.584 0.065 0.000 1.181 47 A CA 0.994 53.045 52.037 0.024 0.000 0.623 47 A CB -0.772 18.236 19.000 0.013 0.000 0.818 47 A HN 0.230 nan 8.150 nan 0.000 0.443 48 L N -0.672 120.595 121.223 0.074 0.000 2.017 48 L HA -0.190 4.150 4.340 0.000 0.000 0.208 48 L C 2.584 179.531 176.870 0.128 0.000 1.073 48 L CA 1.184 56.086 54.840 0.103 0.000 0.745 48 L CB -0.591 41.520 42.059 0.088 0.000 0.894 48 L HN 0.369 nan 8.230 nan 0.000 0.432 49 L N -1.197 120.085 121.223 0.098 0.000 2.046 49 L HA -0.216 4.124 4.340 0.000 0.000 0.208 49 L C 2.821 179.749 176.870 0.097 0.000 1.077 49 L CA 1.243 56.137 54.840 0.090 0.000 0.747 49 L CB -0.608 41.479 42.059 0.048 0.000 0.896 49 L HN 0.221 nan 8.230 nan 0.000 0.432 50 S N -0.271 115.472 115.700 0.073 0.000 2.382 50 S HA -0.168 4.302 4.470 0.000 0.000 0.228 50 S C 2.070 176.706 174.600 0.061 0.000 1.027 50 S CA 1.167 59.403 58.200 0.059 0.000 0.991 50 S CB -0.116 63.116 63.200 0.054 0.000 0.823 50 S HN 0.456 nan 8.310 nan 0.000 0.469 51 A N -1.023 121.849 122.820 0.086 0.000 2.125 51 A HA 0.038 4.358 4.320 0.000 0.000 0.219 51 A C 1.315 178.836 177.584 -0.105 0.000 1.156 51 A CA 1.077 53.127 52.037 0.023 0.000 0.671 51 A CB -0.466 18.586 19.000 0.087 0.000 0.794 51 A HN 0.704 nan 8.150 nan 0.000 0.459 52 Y N -1.536 118.773 120.300 0.016 0.000 2.641 52 Y HA 0.382 4.932 4.550 0.000 0.000 0.248 52 Y C 1.518 177.421 175.900 0.004 0.000 1.170 52 Y CA -0.016 58.090 58.100 0.010 0.000 1.201 52 Y CB 0.527 38.993 38.460 0.011 0.000 1.232 52 Y HN 0.382 nan 8.280 nan 0.000 0.537 53 G N 0.911 109.762 108.800 0.085 0.000 2.198 53 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 53 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 53 G C 0.742 175.670 174.900 0.047 0.000 1.025 53 G CA 0.708 45.836 45.100 0.047 0.000 0.769 53 G HN 0.461 nan 8.290 nan 0.000 0.507 54 L N -0.604 120.654 121.223 0.059 0.000 2.509 54 L HA 0.453 4.793 4.340 0.000 0.000 0.222 54 L C 1.830 178.684 176.870 -0.026 0.000 1.123 54 L CA 0.865 55.718 54.840 0.021 0.000 0.856 54 L CB -0.238 41.834 42.059 0.023 0.000 0.985 54 L HN 1.006 nan 8.230 nan 0.000 0.456 55 G N 0.568 109.355 108.800 -0.022 0.000 2.250 55 G HA2 -0.095 3.865 3.960 0.000 0.000 0.196 55 G HA3 -0.095 3.865 3.960 0.000 0.000 0.196 55 G C -1.810 173.060 174.900 -0.050 0.000 1.308 55 G CA -0.121 44.950 45.100 -0.049 0.000 1.207 55 G HN 0.286 nan 8.290 nan 0.000 0.505 56 D N -1.484 118.866 120.400 -0.083 0.000 2.652 56 D HA 0.568 5.208 4.640 0.000 0.000 0.285 56 D C 1.614 177.846 176.300 -0.114 0.000 1.173 56 D CA -0.120 53.838 54.000 -0.070 0.000 0.981 56 D CB 0.299 41.066 40.800 -0.055 0.000 1.440 56 D HN 1.232 nan 8.370 nan 0.000 0.485 57 I N -2.610 117.914 120.570 -0.077 0.000 2.493 57 I HA 0.149 4.319 4.170 0.000 0.000 0.254 57 I C 1.752 177.765 176.117 -0.173 0.000 1.160 57 I CA 1.262 62.522 61.300 -0.068 0.000 1.445 57 I CB -0.575 37.365 38.000 -0.101 0.000 1.086 57 I HN 0.421 nan 8.210 nan 0.000 0.433 58 G N 1.682 110.395 108.800 -0.145 0.000 2.448 58 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 58 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 58 G C 1.562 176.381 174.900 -0.135 0.000 1.135 58 G CA 0.708 45.733 45.100 -0.125 0.000 0.784 58 G HN 0.393 nan 8.290 nan 0.000 0.543 59 L N 0.053 121.179 121.223 -0.161 0.000 2.068 59 L HA 0.267 4.607 4.340 0.000 0.000 0.204 59 L C 2.460 179.173 176.870 -0.262 0.000 1.076 59 L CA 1.353 56.093 54.840 -0.166 0.000 0.753 59 L CB -0.274 41.699 42.059 -0.144 0.000 0.910 59 L HN 0.106 nan 8.230 nan 0.000 0.439 60 L N -1.717 119.224 121.223 -0.470 0.000 2.249 60 L HA 0.027 4.367 4.340 0.000 0.000 0.207 60 L C 0.406 176.586 176.870 -1.151 0.000 1.090 60 L CA 0.582 54.916 54.840 -0.843 0.000 0.802 60 L CB -0.067 41.264 42.059 -1.214 0.000 0.947 60 L HN 0.204 nan 8.230 nan 0.000 0.453 61 F N 0.332 119.966 119.950 -0.527 0.000 2.679 61 F HA 0.338 4.865 4.527 0.000 0.000 0.354 61 F C -2.116 173.447 175.800 -0.395 0.000 1.423 61 F CA -2.493 55.028 58.000 -0.799 0.000 1.141 61 F CB -0.235 37.872 39.000 -1.488 0.000 1.168 61 F HN -0.089 nan 8.300 nan 0.000 0.530 62 P HA 0.132 nan 4.420 nan 0.000 0.277 62 P C 0.141 177.503 177.300 0.103 0.000 1.240 62 P CA -0.181 62.924 63.100 0.008 0.000 0.798 62 P CB 1.410 33.115 31.700 0.008 0.000 0.979 63 D N -0.599 119.856 120.400 0.092 0.000 2.352 63 D HA -0.087 4.553 4.640 0.000 0.000 0.232 63 D C 1.111 177.464 176.300 0.089 0.000 1.055 63 D CA 0.499 54.573 54.000 0.123 0.000 0.891 63 D CB -1.006 39.864 40.800 0.117 0.000 0.897 63 D HN 0.342 nan 8.370 nan 0.000 0.529 64 T N -3.833 110.766 114.554 0.074 0.000 3.088 64 T HA -0.076 4.274 4.350 0.000 0.000 0.259 64 T C 0.610 175.344 174.700 0.058 0.000 1.122 64 T CA -0.060 62.071 62.100 0.051 0.000 1.095 64 T CB -0.039 68.851 68.868 0.036 0.000 0.930 64 T HN 0.009 nan 8.240 nan 0.000 0.508 65 D N 2.696 123.157 120.400 0.102 0.000 2.317 65 D HA 0.229 4.869 4.640 0.000 0.000 0.234 65 D C -1.603 174.719 176.300 0.036 0.000 1.112 65 D CA -2.567 51.484 54.000 0.084 0.000 0.840 65 D CB 2.060 42.981 40.800 0.202 0.000 1.078 65 D HN -0.012 nan 8.370 nan 0.000 0.486 66 P HA -0.111 nan 4.420 nan 0.000 0.221 66 P C 1.077 178.314 177.300 -0.105 0.000 1.145 66 P CA 0.759 63.834 63.100 -0.041 0.000 0.795 66 P CB 0.400 32.067 31.700 -0.054 0.000 0.775 67 R N -1.629 118.705 120.500 -0.277 0.000 2.148 67 R HA -0.063 4.277 4.340 0.000 0.000 0.227 67 R C 1.860 177.892 176.300 -0.446 0.000 1.103 67 R CA 1.473 57.238 56.100 -0.559 0.000 0.983 67 R CB -0.422 29.235 30.300 -1.072 0.000 0.874 67 R HN 0.369 nan 8.270 nan 0.000 0.451 68 W N -0.315 121.090 121.300 0.176 0.000 2.901 68 W HA 0.253 4.913 4.660 -0.000 0.000 0.281 68 W C 0.587 177.270 176.519 0.273 0.000 1.167 68 W CA -1.068 56.460 57.345 0.305 0.000 1.506 68 W CB 0.433 30.062 29.460 0.281 0.000 0.985 68 W HN -0.187 nan 8.180 nan 0.000 0.590 69 R N 1.382 122.076 120.500 0.323 0.000 2.538 69 R HA 0.208 4.548 4.340 0.000 0.000 0.282 69 R C 1.318 177.735 176.300 0.195 0.000 1.009 69 R CA 1.415 57.652 56.100 0.228 0.000 1.063 69 R CB 0.179 30.552 30.300 0.121 0.000 0.945 69 R HN 0.295 nan 8.270 nan 0.000 0.414 70 G N 2.736 111.650 108.800 0.190 0.000 2.189 70 G HA2 -0.262 3.698 3.960 0.000 0.000 0.267 70 G HA3 -0.262 3.698 3.960 0.000 0.000 0.267 70 G C -0.054 174.898 174.900 0.087 0.000 0.975 70 G CA 0.420 45.591 45.100 0.118 0.000 0.644 70 G HN 0.621 nan 8.290 nan 0.000 0.537 71 E N 0.454 120.744 120.200 0.150 0.000 2.390 71 E HA 0.302 4.652 4.350 0.000 0.000 0.261 71 E C 1.158 177.625 176.600 -0.220 0.000 1.076 71 E CA -0.435 55.959 56.400 -0.011 0.000 0.905 71 E CB 0.485 30.224 29.700 0.066 0.000 0.984 71 E HN 0.459 nan 8.360 nan 0.000 0.427 72 R N 0.475 120.797 120.500 -0.297 0.000 2.734 72 R HA 0.052 4.392 4.340 0.000 0.000 0.266 72 R C 1.350 177.268 176.300 -0.637 0.000 1.044 72 R CA -0.018 55.854 56.100 -0.380 0.000 1.128 72 R CB 0.346 30.459 30.300 -0.311 0.000 1.010 72 R HN 0.444 nan 8.270 nan 0.000 0.461 73 S N 1.108 116.529 115.700 -0.464 0.000 2.447 73 S HA -0.155 4.315 4.470 0.000 0.000 0.233 73 S C 1.559 175.909 174.600 -0.416 0.000 1.006 73 S CA 1.060 58.993 58.200 -0.445 0.000 0.957 73 S CB -0.107 63.061 63.200 -0.054 0.000 0.773 73 S HN 0.680 nan 8.310 nan 0.000 0.507 74 E N 1.249 121.256 120.200 -0.321 0.000 2.268 74 E HA -0.116 4.234 4.350 0.000 0.000 0.195 74 E C 1.650 178.096 176.600 -0.257 0.000 0.995 74 E CA 0.774 57.043 56.400 -0.219 0.000 0.836 74 E CB -0.025 29.584 29.700 -0.152 0.000 0.763 74 E HN 0.307 nan 8.360 nan 0.000 0.491 75 V N 0.734 120.404 119.914 -0.406 0.000 2.343 75 V HA -0.238 3.882 4.120 0.000 0.000 0.247 75 V C 1.941 177.841 176.094 -0.322 0.000 1.051 75 V CA 1.658 63.776 62.300 -0.304 0.000 1.036 75 V CB -0.617 31.037 31.823 -0.281 0.000 0.654 75 V HN 0.303 nan 8.190 nan 0.000 0.451 76 F N -0.375 119.273 119.950 -0.503 0.000 2.146 76 F HA -0.067 4.460 4.527 0.000 0.000 0.298 76 F C 2.090 177.513 175.800 -0.628 0.000 1.096 76 F CA 0.988 58.297 58.000 -1.152 0.000 1.275 76 F CB -1.357 36.809 39.000 -1.390 0.000 1.008 76 F HN 0.096 nan 8.300 nan 0.000 0.480 77 L N 0.487 121.608 121.223 -0.170 0.000 2.046 77 L HA -0.163 4.177 4.340 0.000 0.000 0.208 77 L C 2.516 179.362 176.870 -0.041 0.000 1.077 77 L CA 1.707 56.509 54.840 -0.063 0.000 0.747 77 L CB -0.426 41.612 42.059 -0.036 0.000 0.896 77 L HN -0.033 nan 8.230 nan 0.000 0.432 78 R N -0.662 119.804 120.500 -0.056 0.000 2.096 78 R HA -0.197 4.143 4.340 0.000 0.000 0.235 78 R C 2.215 178.534 176.300 0.032 0.000 1.127 78 R CA 1.403 57.498 56.100 -0.008 0.000 0.968 78 R CB -0.270 30.026 30.300 -0.008 0.000 0.861 78 R HN 0.413 nan 8.270 nan 0.000 0.440 79 E N 0.830 121.054 120.200 0.040 0.000 2.107 79 E HA -0.086 4.264 4.350 0.000 0.000 0.191 79 E C 1.744 178.433 176.600 0.148 0.000 0.982 79 E CA 1.368 57.852 56.400 0.140 0.000 0.809 79 E CB -0.072 29.760 29.700 0.219 0.000 0.756 79 E HN 0.297 nan 8.360 nan 0.000 0.459 80 A N 0.696 123.601 122.820 0.141 0.000 1.902 80 A HA -0.177 4.143 4.320 0.000 0.000 0.217 80 A C 2.265 179.883 177.584 0.057 0.000 1.181 80 A CA 1.927 54.040 52.037 0.127 0.000 0.623 80 A CB -0.578 18.500 19.000 0.130 0.000 0.818 80 A HN 0.372 nan 8.150 nan 0.000 0.443 81 M N -1.270 118.355 119.600 0.042 0.000 2.117 81 M HA -0.134 4.347 4.480 0.000 0.000 0.262 81 M C 2.384 178.688 176.300 0.007 0.000 1.065 81 M CA 1.899 57.211 55.300 0.020 0.000 1.114 81 M CB -0.520 32.092 32.600 0.020 0.000 1.361 81 M HN 0.474 nan 8.290 nan 0.000 0.408 82 R N 1.328 121.844 120.500 0.027 0.000 2.091 82 R HA -0.125 4.215 4.340 0.000 0.000 0.238 82 R C 2.040 178.335 176.300 -0.008 0.000 1.136 82 R CA 1.415 57.528 56.100 0.022 0.000 0.959 82 R CB -0.274 30.061 30.300 0.058 0.000 0.856 82 R HN 0.367 nan 8.270 nan 0.000 0.437 83 L N 0.437 121.656 121.223 -0.006 0.000 2.056 83 L HA -0.143 4.197 4.340 0.000 0.000 0.207 83 L C 2.555 179.328 176.870 -0.162 0.000 1.078 83 L CA 1.238 56.048 54.840 -0.050 0.000 0.749 83 L CB -0.473 41.574 42.059 -0.021 0.000 0.901 83 L HN 0.215 nan 8.230 nan 0.000 0.433 84 V N -3.082 116.711 119.914 -0.201 0.000 2.453 84 V HA -0.163 3.957 4.120 0.000 0.000 0.247 84 V C 2.015 177.890 176.094 -0.365 0.000 1.048 84 V CA 1.326 63.344 62.300 -0.469 0.000 1.049 84 V CB -0.652 30.972 31.823 -0.332 0.000 0.672 84 V HN 0.405 nan 8.190 nan 0.000 0.457 85 E N 1.443 121.546 120.200 -0.161 0.000 2.110 85 E HA -0.104 4.246 4.350 0.000 0.000 0.193 85 E C 2.308 178.853 176.600 -0.092 0.000 0.988 85 E CA 1.447 57.790 56.400 -0.094 0.000 0.804 85 E CB -0.431 29.245 29.700 -0.039 0.000 0.745 85 E HN 0.731 nan 8.360 nan 0.000 0.458 86 A N 0.768 123.530 122.820 -0.096 0.000 2.121 86 A HA -0.097 4.223 4.320 0.000 0.000 0.218 86 A C 1.827 179.359 177.584 -0.087 0.000 1.154 86 A CA 0.885 52.881 52.037 -0.068 0.000 0.679 86 A CB -0.131 18.841 19.000 -0.047 0.000 0.795 86 A HN 0.028 nan 8.150 nan 0.000 0.458 87 R N -1.707 118.688 120.500 -0.176 0.000 2.359 87 R HA 0.275 4.615 4.340 0.000 0.000 0.231 87 R C 1.142 177.403 176.300 -0.065 0.000 0.913 87 R CA 0.640 56.645 56.100 -0.159 0.000 1.075 87 R CB 0.215 30.302 30.300 -0.355 0.000 1.087 87 R HN 0.606 nan 8.270 nan 0.000 0.515 88 G N -0.294 108.471 108.800 -0.058 0.000 2.179 88 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 88 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 88 G C 0.225 175.157 174.900 0.055 0.000 0.990 88 G CA -0.181 44.931 45.100 0.020 0.000 0.646 88 G HN 0.454 nan 8.290 nan 0.000 0.517 89 A N 0.042 122.875 122.820 0.022 0.000 2.445 89 A HA 0.639 4.959 4.320 0.000 0.000 0.242 89 A C 0.402 178.021 177.584 0.059 0.000 1.075 89 A CA 0.680 52.782 52.037 0.107 0.000 0.777 89 A CB 0.306 19.362 19.000 0.092 0.000 1.013 89 A HN 0.476 nan 8.150 nan 0.000 0.493 90 K N 1.631 122.078 120.400 0.079 0.000 2.535 90 K HA 0.387 4.707 4.320 0.000 0.000 0.253 90 K C -1.087 175.550 176.600 0.061 0.000 0.953 90 K CA -0.549 55.771 56.287 0.054 0.000 0.863 90 K CB 1.745 34.271 32.500 0.043 0.000 1.111 90 K HN 0.541 nan 8.250 nan 0.000 0.431 91 L N 3.904 125.159 121.223 0.054 0.000 2.455 91 L HA 0.072 4.412 4.340 0.000 0.000 0.272 91 L C 0.281 177.176 176.870 0.042 0.000 1.174 91 L CA 0.240 55.112 54.840 0.054 0.000 0.869 91 L CB 0.618 42.706 42.059 0.048 0.000 1.130 91 L HN 0.764 nan 8.230 nan 0.000 0.474 92 L N 3.120 124.368 121.223 0.041 0.000 2.577 92 L HA 0.419 4.759 4.340 0.000 0.000 0.225 92 L C 0.094 176.980 176.870 0.028 0.000 1.053 92 L CA 0.699 55.557 54.840 0.032 0.000 0.866 92 L CB 0.030 42.106 42.059 0.030 0.000 1.132 92 L HN 0.837 nan 8.230 nan 0.000 0.486 93 Q N -0.521 119.298 119.800 0.031 0.000 2.438 93 Q HA 0.662 5.002 4.340 0.000 0.000 0.272 93 Q C -1.970 174.050 176.000 0.032 0.000 0.994 93 Q CA -0.234 55.585 55.803 0.027 0.000 0.887 93 Q CB 2.058 30.809 28.738 0.023 0.000 1.432 93 Q HN 0.198 nan 8.270 nan 0.000 0.392 94 A N 1.852 124.689 122.820 0.028 0.000 2.359 94 A HA 0.768 5.088 4.320 0.000 0.000 0.303 94 A C -1.308 176.291 177.584 0.025 0.000 1.066 94 A CA -0.437 51.619 52.037 0.032 0.000 0.730 94 A CB 2.116 21.135 19.000 0.031 0.000 1.211 94 A HN 0.413 nan 8.150 nan 0.000 0.439 95 S N 2.358 118.078 115.700 0.032 0.000 2.605 95 S HA 0.766 5.236 4.470 0.000 0.000 0.308 95 S C -0.746 173.875 174.600 0.035 0.000 1.113 95 S CA -0.531 57.684 58.200 0.025 0.000 1.049 95 S CB 0.122 63.338 63.200 0.026 0.000 1.001 95 S HN 1.316 nan 8.310 nan 0.000 0.480 96 L N 2.185 123.421 121.223 0.022 0.000 2.409 96 L HA 0.956 5.296 4.340 0.000 0.000 0.255 96 L C -1.644 175.243 176.870 0.028 0.000 1.027 96 L CA -1.158 53.703 54.840 0.034 0.000 0.834 96 L CB 1.888 43.969 42.059 0.035 0.000 1.426 96 L HN 0.299 nan 8.230 nan 0.000 0.411 97 V N 2.311 122.254 119.914 0.049 0.000 2.487 97 V HA 0.501 4.621 4.120 0.000 0.000 0.298 97 V C -0.158 175.994 176.094 0.096 0.000 1.028 97 V CA -0.348 61.987 62.300 0.059 0.000 0.860 97 V CB 1.717 33.574 31.823 0.058 0.000 0.991 97 V HN 0.574 nan 8.190 nan 0.000 0.427 98 L N 3.884 125.203 121.223 0.160 0.000 2.296 98 L HA 0.620 4.960 4.340 0.000 0.000 0.286 98 L C 0.015 176.980 176.870 0.158 0.000 1.023 98 L CA -0.228 54.715 54.840 0.171 0.000 0.812 98 L CB 1.830 44.027 42.059 0.231 0.000 1.223 98 L HN 0.560 nan 8.230 nan 0.000 0.421 99 T N 5.561 120.178 114.554 0.105 0.000 2.772 99 T HA 0.729 5.079 4.350 0.000 0.000 0.288 99 T C -0.499 174.243 174.700 0.071 0.000 0.994 99 T CA -0.443 61.710 62.100 0.087 0.000 0.951 99 T CB 0.882 69.792 68.868 0.070 0.000 0.933 99 T HN 0.535 nan 8.240 nan 0.000 0.447 100 L N 0.499 121.758 121.223 0.059 0.000 2.672 100 L HA 0.595 4.935 4.340 0.000 0.000 0.256 100 L C -0.861 176.024 176.870 0.024 0.000 0.946 100 L CA -1.031 53.831 54.840 0.037 0.000 0.889 100 L CB 1.648 43.715 42.059 0.014 0.000 1.441 100 L HN 0.157 nan 8.230 nan 0.000 0.418 101 D N 1.121 121.533 120.400 0.020 0.000 2.137 101 D HA 0.033 4.673 4.640 0.000 0.000 0.202 101 D C 0.328 176.628 176.300 -0.001 0.000 0.970 101 D CA 1.455 55.464 54.000 0.015 0.000 0.837 101 D CB 0.195 41.005 40.800 0.017 0.000 0.981 101 D HN 0.656 nan 8.370 nan 0.000 0.475 102 R N -0.159 120.333 120.500 -0.014 0.000 2.707 102 R HA 0.548 4.888 4.340 0.000 0.000 0.272 102 R C -2.997 173.274 176.300 -0.049 0.000 1.011 102 R CA -1.552 54.531 56.100 -0.029 0.000 0.893 102 R CB 1.431 31.718 30.300 -0.022 0.000 1.233 102 R HN -0.192 nan 8.270 nan 0.000 0.464 103 P HA 0.113 nan 4.420 nan 0.000 0.276 103 P C -0.970 176.295 177.300 -0.058 0.000 1.261 103 P CA -0.570 62.500 63.100 -0.050 0.000 0.800 103 P CB 0.550 32.219 31.700 -0.052 0.000 1.066 104 K N 1.454 121.834 120.400 -0.034 0.000 2.451 104 K HA 0.105 4.425 4.320 0.000 0.000 0.280 104 K C 0.982 177.539 176.600 -0.071 0.000 1.020 104 K CA 0.094 56.353 56.287 -0.047 0.000 1.008 104 K CB 0.095 32.582 32.500 -0.021 0.000 0.917 104 K HN 0.469 nan 8.250 nan 0.000 0.478 105 L N 1.662 122.742 121.223 -0.238 0.000 2.554 105 L HA 0.033 4.373 4.340 0.000 0.000 0.225 105 L C 2.175 178.881 176.870 -0.273 0.000 1.104 105 L CA 0.489 55.073 54.840 -0.427 0.000 0.866 105 L CB -0.171 41.133 42.059 -1.259 0.000 1.047 105 L HN 0.893 nan 8.230 nan 0.000 0.468 106 G N 1.948 110.706 108.800 -0.071 0.000 2.513 106 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 106 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 106 G C -0.648 174.259 174.900 0.011 0.000 1.160 106 G CA 0.808 45.978 45.100 0.115 0.000 0.767 106 G HN 0.311 nan 8.290 nan 0.000 0.571 107 P HA -0.032 nan 4.420 nan 0.000 0.221 107 P C 0.630 177.691 177.300 -0.398 0.000 1.145 107 P CA 1.036 63.965 63.100 -0.285 0.000 0.795 107 P CB -0.089 31.342 31.700 -0.448 0.000 0.775 108 H N -2.515 116.543 119.070 -0.019 0.000 2.586 108 H HA 0.240 4.796 4.556 0.000 0.000 0.273 108 H C 2.013 177.378 175.328 0.062 0.000 0.997 108 H CA -0.193 55.849 56.048 -0.010 0.000 1.177 108 H CB 0.005 29.724 29.762 -0.070 0.000 1.471 108 H HN -0.052 nan 8.280 nan 0.000 0.538 109 R N 1.631 122.248 120.500 0.195 0.000 2.083 109 R HA -0.195 4.145 4.340 0.000 0.000 0.237 109 R C 2.111 178.515 176.300 0.175 0.000 1.137 109 R CA 1.814 58.091 56.100 0.295 0.000 0.951 109 R CB 0.042 30.512 30.300 0.283 0.000 0.851 109 R HN 0.245 nan 8.270 nan 0.000 0.434 110 K N -0.226 120.237 120.400 0.105 0.000 2.032 110 K HA -0.149 4.171 4.320 0.000 0.000 0.209 110 K C 1.910 178.556 176.600 0.077 0.000 1.048 110 K CA 1.652 57.982 56.287 0.072 0.000 0.927 110 K CB -0.212 32.314 32.500 0.044 0.000 0.712 110 K HN 0.253 nan 8.250 nan 0.000 0.441 111 A N 1.168 124.042 122.820 0.090 0.000 1.930 111 A HA -0.080 4.240 4.320 0.000 0.000 0.217 111 A C 2.135 179.771 177.584 0.086 0.000 1.175 111 A CA 1.193 53.279 52.037 0.082 0.000 0.627 111 A CB -0.525 18.532 19.000 0.095 0.000 0.815 111 A HN 0.332 nan 8.150 nan 0.000 0.443 112 L N -0.742 120.554 121.223 0.121 0.000 2.017 112 L HA -0.150 4.190 4.340 0.000 0.000 0.208 112 L C 2.516 179.447 176.870 0.100 0.000 1.073 112 L CA 1.077 55.990 54.840 0.121 0.000 0.745 112 L CB -0.516 41.660 42.059 0.196 0.000 0.894 112 L HN 0.236 nan 8.230 nan 0.000 0.432 113 V N -0.406 119.570 119.914 0.102 0.000 2.427 113 V HA -0.265 3.855 4.120 0.000 0.000 0.248 113 V C 2.073 178.195 176.094 0.046 0.000 1.051 113 V CA 1.730 64.068 62.300 0.064 0.000 1.048 113 V CB -0.485 31.367 31.823 0.048 0.000 0.666 113 V HN 0.411 nan 8.190 nan 0.000 0.456 114 D N -0.363 120.065 120.400 0.047 0.000 2.123 114 D HA -0.157 4.483 4.640 0.000 0.000 0.196 114 D C 2.420 178.738 176.300 0.030 0.000 0.992 114 D CA 1.772 55.793 54.000 0.034 0.000 0.833 114 D CB -0.252 40.569 40.800 0.034 0.000 0.954 114 D HN 0.390 nan 8.370 nan 0.000 0.455 115 S N -0.481 115.240 115.700 0.036 0.000 2.355 115 S HA -0.057 4.413 4.470 0.000 0.000 0.222 115 S C 2.103 176.716 174.600 0.022 0.000 1.031 115 S CA 0.616 58.832 58.200 0.026 0.000 0.993 115 S CB -0.261 62.957 63.200 0.029 0.000 0.859 115 S HN 0.180 nan 8.310 nan 0.000 0.453 116 L N 1.035 122.275 121.223 0.029 0.000 2.083 116 L HA -0.070 4.270 4.340 0.000 0.000 0.209 116 L C 2.848 179.730 176.870 0.020 0.000 1.083 116 L CA 1.434 56.289 54.840 0.025 0.000 0.752 116 L CB -0.757 41.322 42.059 0.032 0.000 0.899 116 L HN 0.397 nan 8.230 nan 0.000 0.433 117 S N 0.051 115.763 115.700 0.021 0.000 2.359 117 S HA -0.260 4.210 4.470 0.000 0.000 0.224 117 S C 2.209 176.818 174.600 0.014 0.000 1.035 117 S CA 1.573 59.783 58.200 0.017 0.000 1.018 117 S CB -0.155 63.056 63.200 0.017 0.000 0.876 117 S HN 0.344 nan 8.310 nan 0.000 0.448 118 R N -0.401 120.107 120.500 0.013 0.000 2.081 118 R HA -0.020 4.320 4.340 0.000 0.000 0.235 118 R C 2.150 178.454 176.300 0.006 0.000 1.131 118 R CA 1.511 57.617 56.100 0.009 0.000 0.960 118 R CB -0.385 29.920 30.300 0.008 0.000 0.856 118 R HN 0.379 nan 8.270 nan 0.000 0.436 119 L N 0.204 121.429 121.223 0.004 0.000 2.056 119 L HA -0.065 4.275 4.340 0.000 0.000 0.207 119 L C 2.216 179.088 176.870 0.004 0.000 1.078 119 L CA 1.769 56.608 54.840 -0.001 0.000 0.749 119 L CB -0.276 41.779 42.059 -0.006 0.000 0.901 119 L HN 0.251 nan 8.230 nan 0.000 0.433 120 M N -1.540 118.066 119.600 0.010 0.000 2.495 120 M HA 0.103 4.583 4.480 0.000 0.000 0.237 120 M C -0.015 176.294 176.300 0.015 0.000 1.131 120 M CA 0.110 55.419 55.300 0.014 0.000 1.032 120 M CB 0.317 32.929 32.600 0.019 0.000 1.513 120 M HN 0.074 nan 8.290 nan 0.000 0.488 121 R N 0.989 121.496 120.500 0.013 0.000 3.336 121 R HA -0.144 4.196 4.340 0.000 0.000 0.260 121 R C -1.227 175.081 176.300 0.014 0.000 1.032 121 R CA 0.370 56.477 56.100 0.013 0.000 0.693 121 R CB -2.600 27.707 30.300 0.012 0.000 1.134 121 R HN 0.375 nan 8.270 nan 0.000 0.433 122 L N 0.657 121.889 121.223 0.015 0.000 2.342 122 L HA 0.595 4.935 4.340 0.000 0.000 0.271 122 L C -1.821 175.057 176.870 0.013 0.000 1.008 122 L CA -2.478 52.371 54.840 0.015 0.000 0.818 122 L CB 1.676 43.746 42.059 0.017 0.000 1.296 122 L HN -0.152 nan 8.230 nan 0.000 0.427 123 P HA 0.060 nan 4.420 nan 0.000 0.272 123 P C -0.190 177.116 177.300 0.010 0.000 1.223 123 P CA -0.327 62.779 63.100 0.010 0.000 0.784 123 P CB 0.617 32.323 31.700 0.009 0.000 0.923 124 Q N 1.185 120.991 119.800 0.009 0.000 2.234 124 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 124 Q C 1.282 177.284 176.000 0.004 0.000 0.980 124 Q CA 1.680 57.487 55.803 0.008 0.000 0.869 124 Q CB -0.310 28.433 28.738 0.008 0.000 0.912 124 Q HN 0.666 nan 8.270 nan 0.000 0.436 125 D N -0.412 119.990 120.400 0.003 0.000 2.363 125 D HA -0.116 4.524 4.640 0.000 0.000 0.220 125 D C 1.133 177.433 176.300 0.001 0.000 0.994 125 D CA 0.343 54.343 54.000 0.000 0.000 0.890 125 D CB 0.066 40.867 40.800 0.001 0.000 0.906 125 D HN 0.060 nan 8.370 nan 0.000 0.530 126 R N 0.322 120.825 120.500 0.005 0.000 2.432 126 R HA 0.248 4.588 4.340 0.000 0.000 0.260 126 R C 0.087 176.392 176.300 0.008 0.000 0.935 126 R CA -0.313 55.792 56.100 0.008 0.000 1.080 126 R CB 0.927 31.235 30.300 0.012 0.000 1.155 126 R HN 0.215 nan 8.270 nan 0.000 0.531 127 I N 1.024 121.597 120.570 0.005 0.000 2.328 127 I HA 0.256 4.426 4.170 0.000 0.000 0.287 127 I C 0.532 176.643 176.117 -0.010 0.000 1.012 127 I CA -0.453 60.849 61.300 0.004 0.000 1.195 127 I CB 1.264 39.270 38.000 0.009 0.000 1.350 127 I HN -0.048 nan 8.210 nan 0.000 0.464 128 G N 7.282 116.075 108.800 -0.012 0.000 2.800 128 G HA2 0.474 4.434 3.960 0.000 0.000 0.340 128 G HA3 0.474 4.434 3.960 0.000 0.000 0.340 128 G C -0.949 173.920 174.900 -0.052 0.000 1.089 128 G CA -0.262 44.819 45.100 -0.031 0.000 1.144 128 G HN 0.403 nan 8.290 nan 0.000 0.461 129 L N 3.483 124.647 121.223 -0.099 0.000 2.287 129 L HA 0.802 5.142 4.340 0.000 0.000 0.287 129 L C 0.305 176.957 176.870 -0.364 0.000 1.022 129 L CA -0.344 54.398 54.840 -0.164 0.000 0.814 129 L CB 1.789 43.776 42.059 -0.120 0.000 1.217 129 L HN 0.442 nan 8.230 nan 0.000 0.420 130 T N 1.019 115.370 114.554 -0.338 0.000 2.906 130 T HA 0.744 5.094 4.350 0.000 0.000 0.295 130 T C -0.690 173.811 174.700 -0.333 0.000 1.061 130 T CA -0.552 61.286 62.100 -0.437 0.000 1.000 130 T CB 1.242 70.001 68.868 -0.181 0.000 1.103 130 T HN 0.190 nan 8.240 nan 0.000 0.486 131 F N 0.667 120.632 119.950 0.024 0.000 2.546 131 F HA 0.808 5.335 4.527 -0.000 0.000 0.320 131 F C 0.393 176.207 175.800 0.023 0.000 1.076 131 F CA -1.156 56.858 58.000 0.025 0.000 0.928 131 F CB 2.009 41.025 39.000 0.027 0.000 1.189 131 F HN 0.481 nan 8.300 nan 0.000 0.465 132 K N 0.121 120.651 120.400 0.217 0.000 2.536 132 K HA 0.493 4.813 4.320 0.000 0.000 0.269 132 K C -0.631 176.029 176.600 0.099 0.000 0.965 132 K CA -0.817 55.547 56.287 0.128 0.000 0.860 132 K CB 2.142 34.693 32.500 0.085 0.000 1.423 132 K HN 0.738 nan 8.250 nan 0.000 0.438 133 T N -2.442 112.155 114.554 0.071 0.000 2.824 133 T HA 0.108 4.458 4.350 0.000 0.000 0.277 133 T C 1.196 175.924 174.700 0.048 0.000 0.975 133 T CA -0.120 62.011 62.100 0.052 0.000 0.966 133 T CB 0.873 69.765 68.868 0.040 0.000 1.054 133 T HN 0.557 nan 8.240 nan 0.000 0.533 134 S N -0.630 115.095 115.700 0.042 0.000 2.593 134 S HA 0.073 4.543 4.470 0.000 0.000 0.217 134 S C 0.458 175.076 174.600 0.029 0.000 0.966 134 S CA 0.068 58.290 58.200 0.037 0.000 0.914 134 S CB -0.733 62.491 63.200 0.040 0.000 0.776 134 S HN 0.787 nan 8.310 nan 0.000 0.523 135 E N 0.283 120.500 120.200 0.028 0.000 2.476 135 E HA -0.219 4.131 4.350 0.000 0.000 0.251 135 E C 0.968 177.580 176.600 0.021 0.000 1.130 135 E CA 0.879 57.292 56.400 0.023 0.000 0.736 135 E CB -2.140 27.572 29.700 0.021 0.000 1.298 135 E HN 1.096 nan 8.360 nan 0.000 0.400 136 G N -0.802 108.012 108.800 0.023 0.000 2.234 136 G HA2 -0.418 3.542 3.960 0.000 0.000 0.260 136 G HA3 -0.418 3.542 3.960 0.000 0.000 0.260 136 G C 0.841 175.755 174.900 0.023 0.000 0.987 136 G CA 0.596 45.709 45.100 0.022 0.000 0.625 136 G HN 0.331 nan 8.290 nan 0.000 0.532 137 L N 0.863 122.099 121.223 0.021 0.000 2.056 137 L HA 0.576 4.916 4.340 0.000 0.000 0.207 137 L C 2.055 178.936 176.870 0.018 0.000 1.078 137 L CA 2.967 57.816 54.840 0.015 0.000 0.749 137 L CB -0.217 41.848 42.059 0.009 0.000 0.901 137 L HN 1.094 nan 8.230 nan 0.000 0.433 138 A N -1.214 121.626 122.820 0.034 0.000 3.355 138 A HA 0.484 4.804 4.320 0.000 0.000 0.290 138 A C -1.906 175.744 177.584 0.110 0.000 0.973 138 A CA -0.589 51.485 52.037 0.062 0.000 0.933 138 A CB -0.143 18.869 19.000 0.019 0.000 1.138 138 A HN 0.186 nan 8.150 nan 0.000 0.490 139 P HA -0.019 nan 4.420 nan 0.000 0.226 139 P C 0.696 178.034 177.300 0.063 0.000 1.153 139 P CA 1.014 64.153 63.100 0.065 0.000 0.777 139 P CB 0.371 32.097 31.700 0.044 0.000 0.794 140 S N -0.963 114.799 115.700 0.103 0.000 2.588 140 S HA 0.175 4.645 4.470 0.000 0.000 0.245 140 S C 0.195 174.706 174.600 -0.149 0.000 1.021 140 S CA -0.380 57.814 58.200 -0.009 0.000 1.006 140 S CB -0.289 62.883 63.200 -0.048 0.000 0.830 140 S HN 0.282 nan 8.310 nan 0.000 0.468 141 H N -0.250 118.829 119.070 0.016 0.000 2.865 141 H HA 0.489 5.045 4.556 0.000 0.000 0.372 141 H C -1.119 174.226 175.328 0.028 0.000 1.173 141 H CA -0.571 55.492 56.048 0.026 0.000 1.147 141 H CB 2.066 31.841 29.762 0.022 0.000 1.805 141 H HN 0.072 nan 8.280 nan 0.000 0.553 142 V N 2.293 122.304 119.914 0.160 0.000 2.435 142 V HA 0.308 4.428 4.120 0.000 0.000 0.290 142 V C -1.003 175.169 176.094 0.130 0.000 1.030 142 V CA -0.276 62.093 62.300 0.115 0.000 0.881 142 V CB 1.628 33.496 31.823 0.075 0.000 0.983 142 V HN 0.747 nan 8.190 nan 0.000 0.445 143 Q N 4.680 124.536 119.800 0.094 0.000 2.394 143 Q HA 0.865 5.205 4.340 0.000 0.000 0.273 143 Q C -0.995 175.044 176.000 0.064 0.000 1.089 143 Q CA -0.680 55.165 55.803 0.069 0.000 0.812 143 Q CB 2.440 31.206 28.738 0.047 0.000 1.353 143 Q HN 0.983 nan 8.270 nan 0.000 0.438 144 A N 2.078 124.926 122.820 0.046 0.000 2.449 144 A HA 0.797 5.117 4.320 0.000 0.000 0.302 144 A C -1.191 176.393 177.584 -0.001 0.000 1.048 144 A CA -0.721 51.340 52.037 0.040 0.000 0.708 144 A CB 1.460 20.488 19.000 0.047 0.000 1.274 144 A HN 0.689 nan 8.150 nan 0.000 0.410 145 R N 0.531 121.032 120.500 0.001 0.000 2.575 145 R HA 0.743 5.083 4.340 0.000 0.000 0.293 145 R C -0.908 175.373 176.300 -0.031 0.000 0.983 145 R CA -0.526 55.539 56.100 -0.058 0.000 0.887 145 R CB 2.490 32.815 30.300 0.041 0.000 1.184 145 R HN 0.974 nan 8.270 nan 0.000 0.445 146 A N 2.346 125.093 122.820 -0.122 0.000 2.422 146 A HA 0.663 4.983 4.320 0.000 0.000 0.302 146 A C -1.081 176.530 177.584 0.045 0.000 1.041 146 A CA -0.639 51.388 52.037 -0.018 0.000 0.708 146 A CB 1.833 20.821 19.000 -0.020 0.000 1.257 146 A HN 0.370 nan 8.150 nan 0.000 0.414 147 V N 2.297 122.285 119.914 0.124 0.000 2.555 147 V HA 0.679 4.799 4.120 0.000 0.000 0.302 147 V C 0.050 176.198 176.094 0.090 0.000 1.038 147 V CA -0.500 61.896 62.300 0.160 0.000 0.887 147 V CB 1.534 33.458 31.823 0.168 0.000 0.991 147 V HN 1.173 nan 8.190 nan 0.000 0.434 148 V N 3.160 123.125 119.914 0.085 0.000 2.815 148 V HA 0.871 4.991 4.120 0.000 0.000 0.314 148 V C -0.984 175.146 176.094 0.060 0.000 1.064 148 V CA -0.952 61.387 62.300 0.066 0.000 0.952 148 V CB 1.891 33.754 31.823 0.067 0.000 1.020 148 V HN 0.705 nan 8.190 nan 0.000 0.439 149 L N 3.942 125.196 121.223 0.051 0.000 2.385 149 L HA 0.887 5.227 4.340 0.000 0.000 0.273 149 L C -1.270 175.629 176.870 0.049 0.000 0.990 149 L CA -0.264 54.601 54.840 0.042 0.000 0.821 149 L CB 1.598 43.676 42.059 0.031 0.000 1.279 149 L HN 0.800 nan 8.230 nan 0.000 0.412 150 L N 4.150 125.403 121.223 0.051 0.000 2.409 150 L HA 0.813 5.153 4.340 0.000 0.000 0.262 150 L C -0.830 176.074 176.870 0.056 0.000 0.992 150 L CA -0.471 54.412 54.840 0.071 0.000 0.817 150 L CB 2.021 44.155 42.059 0.126 0.000 1.350 150 L HN 0.689 nan 8.230 nan 0.000 0.411 151 D N 0.000 120.436 120.400 0.060 0.000 6.856 151 D HA 0.000 4.640 4.640 0.000 0.000 0.175 151 D CA 0.000 54.030 54.000 0.050 0.000 0.868 151 D CB 0.000 40.830 40.800 0.050 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683