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 3ggn_1_A DATA FIRST_RESID 3 DATA SEQUENCE TVVRDAVTIG KPAEQLYAVW RDLPGLPLLM THLRSVEVLD DKRSRWTVEA DATA SEQUENCE PAPLGTVSWE AELTADEPGK RIAWRSLPGA RIENSGEVLF RPAPGARGTE DATA SEQUENCE VVVRLTYRXX XXXXXXXXXX XXXXEPSQQL RDDLMRFKRE QELGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.672 174.700 -0.046 0.000 1.109 3 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 3 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 4 V N 1.553 121.443 119.914 -0.041 0.000 2.656 4 V HA 0.777 4.893 4.120 -0.005 0.000 0.307 4 V C -0.534 175.540 176.094 -0.035 0.000 1.051 4 V CA -0.782 61.492 62.300 -0.043 0.000 0.893 4 V CB 1.939 33.734 31.823 -0.046 0.000 0.999 4 V HN 0.974 nan 8.190 nan 0.000 0.426 5 V N 5.119 125.014 119.914 -0.032 0.000 2.444 5 V HA 0.681 4.798 4.120 -0.005 0.000 0.294 5 V C -0.186 175.899 176.094 -0.014 0.000 1.022 5 V CA -0.641 61.647 62.300 -0.020 0.000 0.850 5 V CB 1.852 33.661 31.823 -0.022 0.000 0.992 5 V HN 0.797 nan 8.190 nan 0.000 0.426 6 R N 3.023 123.517 120.500 -0.011 0.000 2.574 6 R HA 0.574 4.911 4.340 -0.005 0.000 0.288 6 R C -2.040 174.260 176.300 0.001 0.000 1.004 6 R CA -0.286 55.805 56.100 -0.014 0.000 0.895 6 R CB 2.271 32.554 30.300 -0.029 0.000 1.191 6 R HN 0.846 nan 8.270 nan 0.000 0.444 7 D N 1.038 121.443 120.400 0.008 0.000 2.615 7 D HA 0.731 5.368 4.640 -0.005 0.000 0.267 7 D C -1.770 174.540 176.300 0.018 0.000 1.236 7 D CA -0.144 53.870 54.000 0.024 0.000 0.839 7 D CB 2.594 43.425 40.800 0.053 0.000 1.380 7 D HN 0.621 nan 8.370 nan 0.000 0.433 8 A N 0.373 123.211 122.820 0.031 0.000 2.594 8 A HA 0.714 5.031 4.320 -0.005 0.000 0.295 8 A C -1.686 175.934 177.584 0.059 0.000 1.071 8 A CA -0.456 51.598 52.037 0.029 0.000 0.685 8 A CB 1.587 20.589 19.000 0.002 0.000 1.285 8 A HN 0.255 nan 8.150 nan 0.000 0.405 9 V N 0.506 120.467 119.914 0.079 0.000 2.932 9 V HA 0.624 4.740 4.120 -0.005 0.000 0.307 9 V C -0.370 175.776 176.094 0.086 0.000 1.147 9 V CA -0.509 61.847 62.300 0.094 0.000 0.951 9 V CB 2.518 34.427 31.823 0.144 0.000 1.031 9 V HN 0.977 nan 8.190 nan 0.000 0.426 10 T N 5.232 119.824 114.554 0.063 0.000 2.767 10 T HA 0.731 5.078 4.350 -0.005 0.000 0.284 10 T C -0.434 174.291 174.700 0.042 0.000 0.973 10 T CA -0.078 62.054 62.100 0.054 0.000 0.996 10 T CB 0.702 69.593 68.868 0.038 0.000 0.927 10 T HN 0.396 nan 8.240 nan 0.000 0.456 11 I N 1.564 122.160 120.570 0.043 0.000 2.509 11 I HA 0.425 4.592 4.170 -0.005 0.000 0.293 11 I C 1.089 177.211 176.117 0.008 0.000 1.020 11 I CA -1.109 60.193 61.300 0.003 0.000 1.088 11 I CB 1.935 39.913 38.000 -0.037 0.000 1.267 11 I HN 0.766 nan 8.210 nan 0.000 0.430 12 G N 5.706 114.501 108.800 -0.008 0.000 3.353 12 G HA2 0.192 4.149 3.960 -0.005 0.000 0.247 12 G HA3 0.192 4.149 3.960 -0.005 0.000 0.247 12 G C 0.106 175.005 174.900 -0.003 0.000 1.025 12 G CA -0.021 45.078 45.100 -0.001 0.000 1.863 12 G HN 0.348 nan 8.290 nan 0.000 0.635 13 K N -0.105 120.299 120.400 0.008 0.000 2.512 13 K HA 0.411 4.727 4.320 -0.005 0.000 0.263 13 K C -2.927 173.692 176.600 0.033 0.000 0.966 13 K CA -2.117 54.177 56.287 0.011 0.000 0.851 13 K CB 2.225 34.723 32.500 -0.003 0.000 1.395 13 K HN -0.166 nan 8.250 nan 0.000 0.440 14 P HA 0.025 nan 4.420 nan 0.000 0.267 14 P C 0.157 177.478 177.300 0.035 0.000 1.200 14 P CA 0.235 63.352 63.100 0.028 0.000 0.772 14 P CB 0.586 32.296 31.700 0.017 0.000 0.855 15 A N 3.296 126.137 122.820 0.035 0.000 1.969 15 A HA -0.181 4.136 4.320 -0.005 0.000 0.218 15 A C 1.781 179.308 177.584 -0.095 0.000 1.169 15 A CA 1.319 53.368 52.037 0.019 0.000 0.635 15 A CB -0.821 18.222 19.000 0.071 0.000 0.810 15 A HN 0.515 nan 8.150 nan 0.000 0.445 16 E N -0.216 119.955 120.200 -0.049 0.000 2.153 16 E HA -0.245 4.102 4.350 -0.005 0.000 0.194 16 E C 2.030 178.644 176.600 0.023 0.000 0.988 16 E CA 1.435 57.813 56.400 -0.037 0.000 0.811 16 E CB -0.443 29.244 29.700 -0.022 0.000 0.746 16 E HN 0.890 nan 8.360 nan 0.000 0.466 17 Q N 0.459 120.270 119.800 0.019 0.000 2.083 17 Q HA -0.054 4.283 4.340 -0.005 0.000 0.198 17 Q C 2.327 178.374 176.000 0.079 0.000 0.969 17 Q CA 0.628 56.460 55.803 0.049 0.000 0.838 17 Q CB 0.070 28.834 28.738 0.043 0.000 0.900 17 Q HN 0.241 nan 8.270 nan 0.000 0.436 18 L N -0.204 121.059 121.223 0.067 0.000 2.109 18 L HA -0.148 4.189 4.340 -0.005 0.000 0.207 18 L C 2.412 179.292 176.870 0.016 0.000 1.086 18 L CA 1.093 56.070 54.840 0.229 0.000 0.760 18 L CB -0.662 41.608 42.059 0.351 0.000 0.910 18 L HN 0.341 nan 8.230 nan 0.000 0.437 19 Y N 1.330 121.225 120.300 -0.674 0.000 2.097 19 Y HA -0.326 4.221 4.550 -0.005 0.000 0.282 19 Y C 2.532 178.383 175.900 -0.083 0.000 1.152 19 Y CA 1.514 59.161 58.100 -0.753 0.000 1.136 19 Y CB -0.375 37.701 38.460 -0.640 0.000 0.975 19 Y HN 0.080 nan 8.280 nan 0.000 0.498 20 A N -0.296 122.478 122.820 -0.075 0.000 1.978 20 A HA -0.178 4.139 4.320 -0.005 0.000 0.220 20 A C 2.284 179.811 177.584 -0.095 0.000 1.170 20 A CA 2.085 54.061 52.037 -0.102 0.000 0.636 20 A CB -1.359 17.671 19.000 0.050 0.000 0.810 20 A HN 0.412 nan 8.150 nan 0.000 0.448 21 V N -2.512 117.410 119.914 0.015 0.000 2.358 21 V HA -0.258 3.859 4.120 -0.005 0.000 0.246 21 V C 2.217 178.229 176.094 -0.137 0.000 1.047 21 V CA 1.791 64.080 62.300 -0.018 0.000 1.035 21 V CB -1.014 30.876 31.823 0.112 0.000 0.658 21 V HN 0.805 nan 8.190 nan 0.000 0.452 22 W N -0.050 121.164 121.300 -0.143 0.000 2.476 22 W HA 0.014 4.672 4.660 -0.003 0.000 0.281 22 W C 2.631 179.030 176.519 -0.200 0.000 1.230 22 W CA 0.766 58.035 57.345 -0.126 0.000 1.287 22 W CB -0.354 29.169 29.460 0.105 0.000 1.108 22 W HN 0.037 nan 8.180 nan 0.000 0.567 23 R N 1.230 121.645 120.500 -0.142 0.000 2.237 23 R HA -0.112 4.225 4.340 -0.005 0.000 0.219 23 R C -0.058 176.156 176.300 -0.143 0.000 1.080 23 R CA 1.016 56.982 56.100 -0.223 0.000 0.995 23 R CB -0.892 29.088 30.300 -0.532 0.000 0.875 23 R HN -0.074 nan 8.270 nan 0.000 0.462 24 D N 0.169 120.475 120.400 -0.157 0.000 2.470 24 D HA 0.012 4.649 4.640 -0.005 0.000 0.226 24 D C 1.052 177.224 176.300 -0.214 0.000 1.196 24 D CA 0.018 53.923 54.000 -0.157 0.000 0.979 24 D CB 0.128 40.838 40.800 -0.151 0.000 1.059 24 D HN 0.151 nan 8.370 nan 0.000 0.515 25 L N 3.748 124.843 121.223 -0.214 0.000 2.043 25 L HA -0.093 4.244 4.340 -0.005 0.000 0.212 25 L C -0.503 176.125 176.870 -0.403 0.000 1.075 25 L CA 1.079 55.724 54.840 -0.325 0.000 0.752 25 L CB -1.536 40.349 42.059 -0.289 0.000 0.891 25 L HN 0.383 nan 8.230 nan 0.000 0.432 26 P HA -0.122 nan 4.420 nan 0.000 0.221 26 P C 1.345 178.461 177.300 -0.308 0.000 1.145 26 P CA 1.495 64.412 63.100 -0.304 0.000 0.795 26 P CB -0.111 31.460 31.700 -0.215 0.000 0.775 27 G N -1.235 107.383 108.800 -0.304 0.000 2.939 27 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.210 27 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.210 27 G C 1.289 175.954 174.900 -0.391 0.000 1.160 27 G CA -0.136 44.782 45.100 -0.303 0.000 0.770 27 G HN 0.211 nan 8.290 nan 0.000 0.543 28 L N 0.577 121.519 121.223 -0.468 0.000 2.081 28 L HA -0.073 4.264 4.340 -0.005 0.000 0.212 28 L C -0.183 176.407 176.870 -0.465 0.000 1.080 28 L CA 1.142 55.657 54.840 -0.541 0.000 0.754 28 L CB -0.947 40.735 42.059 -0.629 0.000 0.893 28 L HN 0.136 nan 8.230 nan 0.000 0.433 29 P HA -0.160 nan 4.420 nan 0.000 0.226 29 P C 1.758 178.909 177.300 -0.250 0.000 1.146 29 P CA 1.180 64.088 63.100 -0.321 0.000 0.773 29 P CB 0.136 31.661 31.700 -0.292 0.000 0.772 30 L N -1.815 119.244 121.223 -0.273 0.000 2.162 30 L HA -0.053 4.284 4.340 -0.005 0.000 0.205 30 L C 2.145 178.872 176.870 -0.238 0.000 1.086 30 L CA 1.070 55.779 54.840 -0.217 0.000 0.778 30 L CB -0.431 41.500 42.059 -0.214 0.000 0.928 30 L HN -0.019 nan 8.230 nan 0.000 0.446 31 L N -1.237 119.751 121.223 -0.391 0.000 2.127 31 L HA -0.038 4.299 4.340 -0.005 0.000 0.203 31 L C 0.884 177.618 176.870 -0.227 0.000 1.080 31 L CA 0.764 55.317 54.840 -0.478 0.000 0.768 31 L CB 0.004 41.397 42.059 -1.109 0.000 0.924 31 L HN 0.207 nan 8.230 nan 0.000 0.444 32 M N 0.402 119.891 119.600 -0.186 0.000 2.325 32 M HA 0.143 4.619 4.480 -0.005 0.000 0.305 32 M C 0.997 177.265 176.300 -0.053 0.000 1.047 32 M CA -0.208 55.110 55.300 0.031 0.000 0.981 32 M CB 1.011 33.686 32.600 0.124 0.000 1.307 32 M HN 0.061 nan 8.290 nan 0.000 0.418 33 T N -3.144 111.425 114.554 0.024 0.000 3.118 33 T HA -0.163 4.184 4.350 -0.005 0.000 0.269 33 T C 1.434 176.157 174.700 0.038 0.000 1.166 33 T CA 1.272 63.372 62.100 -0.001 0.000 1.073 33 T CB -0.651 68.232 68.868 0.025 0.000 0.884 33 T HN 0.663 nan 8.240 nan 0.000 0.550 34 H N 0.055 119.154 119.070 0.048 0.000 2.551 34 H HA 0.339 4.892 4.556 -0.005 0.000 0.266 34 H C 0.571 175.950 175.328 0.086 0.000 0.977 34 H CA -0.335 55.759 56.048 0.077 0.000 1.163 34 H CB -0.378 29.452 29.762 0.113 0.000 1.381 34 H HN 0.372 nan 8.280 nan 0.000 0.581 35 L N 1.537 122.523 121.223 -0.396 0.000 2.325 35 L HA 0.304 4.641 4.340 -0.005 0.000 0.279 35 L C 1.820 178.570 176.870 -0.199 0.000 1.054 35 L CA -0.436 54.221 54.840 -0.306 0.000 0.804 35 L CB 2.229 44.040 42.059 -0.414 0.000 1.200 35 L HN 0.102 nan 8.230 nan 0.000 0.436 36 R N 1.186 121.587 120.500 -0.163 0.000 2.128 36 R HA 0.101 4.438 4.340 -0.005 0.000 0.211 36 R C -0.016 176.167 176.300 -0.196 0.000 1.067 36 R CA 0.809 56.824 56.100 -0.142 0.000 1.010 36 R CB 0.549 30.793 30.300 -0.093 0.000 0.922 36 R HN 0.790 nan 8.270 nan 0.000 0.457 37 S N -1.278 114.265 115.700 -0.261 0.000 2.565 37 S HA 0.451 4.918 4.470 -0.005 0.000 0.274 37 S C -1.268 173.065 174.600 -0.446 0.000 1.144 37 S CA -1.014 57.001 58.200 -0.308 0.000 0.849 37 S CB 2.298 65.362 63.200 -0.227 0.000 1.103 37 S HN -0.108 nan 8.310 nan 0.000 0.455 38 V N 1.526 121.136 119.914 -0.508 0.000 2.569 38 V HA 0.628 4.744 4.120 -0.005 0.000 0.301 38 V C -0.576 175.256 176.094 -0.437 0.000 1.044 38 V CA -0.382 61.504 62.300 -0.690 0.000 0.874 38 V CB 1.481 32.666 31.823 -1.063 0.000 1.002 38 V HN 1.005 nan 8.190 nan 0.000 0.424 39 E N 3.539 123.545 120.200 -0.324 0.000 2.187 39 E HA 0.610 4.956 4.350 -0.005 0.000 0.268 39 E C -1.279 175.240 176.600 -0.135 0.000 0.896 39 E CA -0.625 55.656 56.400 -0.198 0.000 0.766 39 E CB 2.232 31.845 29.700 -0.145 0.000 1.142 39 E HN 0.467 nan 8.360 nan 0.000 0.408 40 V N 6.560 126.410 119.914 -0.108 0.000 2.508 40 V HA 0.036 4.152 4.120 -0.005 0.000 0.281 40 V C 1.105 177.182 176.094 -0.028 0.000 1.041 40 V CA 0.270 62.536 62.300 -0.056 0.000 1.016 40 V CB 0.893 32.684 31.823 -0.053 0.000 0.984 40 V HN 0.820 nan 8.190 nan 0.000 0.478 41 L N 3.198 124.422 121.223 0.001 0.000 2.316 41 L HA 0.294 4.631 4.340 -0.005 0.000 0.207 41 L C 0.532 177.411 176.870 0.015 0.000 1.070 41 L CA 0.449 55.294 54.840 0.009 0.000 0.820 41 L CB 0.209 42.283 42.059 0.025 0.000 0.992 41 L HN 0.906 nan 8.230 nan 0.000 0.466 42 D N -3.558 116.858 120.400 0.025 0.000 2.792 42 D HA 0.019 4.655 4.640 -0.005 0.000 0.335 42 D C -0.096 176.226 176.300 0.038 0.000 1.353 42 D CA -0.555 53.461 54.000 0.028 0.000 0.839 42 D CB 0.350 41.168 40.800 0.031 0.000 1.396 42 D HN -0.250 nan 8.370 nan 0.000 0.479 43 D N -0.670 119.754 120.400 0.040 0.000 2.172 43 D HA -0.161 4.476 4.640 -0.005 0.000 0.196 43 D C 1.369 177.710 176.300 0.069 0.000 0.999 43 D CA 1.978 56.008 54.000 0.049 0.000 0.856 43 D CB 0.232 41.060 40.800 0.047 0.000 0.934 43 D HN 0.398 nan 8.370 nan 0.000 0.453 44 K N -0.984 119.460 120.400 0.074 0.000 2.435 44 K HA 0.149 4.466 4.320 -0.005 0.000 0.199 44 K C 0.127 176.795 176.600 0.112 0.000 1.153 44 K CA -0.138 56.207 56.287 0.096 0.000 0.974 44 K CB 0.715 33.267 32.500 0.086 0.000 0.997 44 K HN -0.064 nan 8.250 nan 0.000 0.547 45 R N 0.831 121.387 120.500 0.094 0.000 2.536 45 R HA 0.296 4.632 4.340 -0.005 0.000 0.279 45 R C -0.697 175.671 176.300 0.113 0.000 1.001 45 R CA -0.363 55.801 56.100 0.106 0.000 1.027 45 R CB 1.810 32.158 30.300 0.080 0.000 1.096 45 R HN 0.113 nan 8.270 nan 0.000 0.502 46 S N 0.943 116.740 115.700 0.162 0.000 2.570 46 S HA 0.419 4.885 4.470 -0.005 0.000 0.270 46 S C -1.106 173.626 174.600 0.220 0.000 1.149 46 S CA -1.161 57.137 58.200 0.163 0.000 0.837 46 S CB 2.196 65.522 63.200 0.211 0.000 1.124 46 S HN 0.666 nan 8.310 nan 0.000 0.465 47 R N 0.744 121.302 120.500 0.096 0.000 2.295 47 R HA 0.528 4.865 4.340 -0.005 0.000 0.324 47 R C -1.802 174.461 176.300 -0.062 0.000 0.968 47 R CA -0.463 55.659 56.100 0.037 0.000 0.837 47 R CB 0.604 30.880 30.300 -0.040 0.000 1.133 47 R HN 0.712 nan 8.270 nan 0.000 0.450 48 W N 2.507 123.417 121.300 -0.650 0.000 2.496 48 W HA 0.443 5.101 4.660 -0.003 0.000 0.327 48 W C -0.355 175.563 176.519 -1.001 0.000 1.086 48 W CA -0.350 56.462 57.345 -0.889 0.000 1.222 48 W CB 2.207 30.939 29.460 -1.213 0.000 1.304 48 W HN 0.385 nan 8.180 nan 0.000 0.547 49 T N 2.365 116.628 114.554 -0.484 0.000 2.912 49 T HA 0.644 4.991 4.350 -0.005 0.000 0.299 49 T C -0.777 173.818 174.700 -0.175 0.000 1.052 49 T CA -0.690 61.220 62.100 -0.315 0.000 0.996 49 T CB 1.687 70.441 68.868 -0.190 0.000 1.070 49 T HN 0.352 nan 8.240 nan 0.000 0.465 50 V N -0.599 119.309 119.914 -0.009 0.000 3.078 50 V HA 0.735 4.852 4.120 -0.005 0.000 0.311 50 V C -0.515 175.629 176.094 0.083 0.000 1.138 50 V CA -1.159 61.191 62.300 0.083 0.000 1.007 50 V CB 2.052 34.032 31.823 0.261 0.000 1.045 50 V HN 0.713 nan 8.190 nan 0.000 0.432 51 E N 1.379 121.620 120.200 0.068 0.000 2.404 51 E HA 0.657 5.004 4.350 -0.005 0.000 0.261 51 E C -0.038 176.610 176.600 0.080 0.000 1.074 51 E CA 0.409 56.843 56.400 0.057 0.000 0.917 51 E CB 1.647 31.372 29.700 0.042 0.000 0.965 51 E HN 1.255 nan 8.360 nan 0.000 0.433 52 A N 3.411 126.269 122.820 0.064 0.000 2.517 52 A HA 0.556 4.872 4.320 -0.005 0.000 0.297 52 A C -2.620 174.992 177.584 0.047 0.000 1.050 52 A CA -1.423 50.653 52.037 0.066 0.000 0.694 52 A CB 1.326 20.372 19.000 0.077 0.000 1.277 52 A HN 0.282 nan 8.150 nan 0.000 0.400 53 P HA 0.323 nan 4.420 nan 0.000 0.271 53 P C 0.228 177.545 177.300 0.028 0.000 1.238 53 P CA 0.193 63.312 63.100 0.031 0.000 0.794 53 P CB 0.480 32.198 31.700 0.029 0.000 0.959 54 A N 2.443 125.276 122.820 0.022 0.000 2.483 54 A HA 0.226 4.543 4.320 -0.005 0.000 0.238 54 A C -0.888 176.708 177.584 0.020 0.000 1.070 54 A CA -0.431 51.617 52.037 0.019 0.000 0.770 54 A CB -1.034 17.975 19.000 0.015 0.000 1.008 54 A HN 0.541 nan 8.150 nan 0.000 0.497 55 P HA 0.033 nan 4.420 nan 0.000 0.239 55 P C 1.322 178.636 177.300 0.022 0.000 1.188 55 P CA 0.378 63.489 63.100 0.019 0.000 0.794 55 P CB 0.079 31.789 31.700 0.016 0.000 0.937 56 L N -0.134 121.106 121.223 0.028 0.000 2.021 56 L HA -0.225 4.111 4.340 -0.005 0.000 0.215 56 L C 2.344 179.235 176.870 0.034 0.000 1.074 56 L CA 2.127 56.988 54.840 0.035 0.000 0.760 56 L CB -1.443 40.643 42.059 0.046 0.000 0.889 56 L HN 0.190 nan 8.230 nan 0.000 0.433 57 G N -0.743 108.076 108.800 0.032 0.000 4.148 57 G HA2 -0.378 3.579 3.960 -0.005 0.000 0.221 57 G HA3 -0.378 3.579 3.960 -0.005 0.000 0.221 57 G C 0.482 175.402 174.900 0.033 0.000 1.373 57 G CA 0.781 45.897 45.100 0.027 0.000 0.940 57 G HN 0.586 nan 8.290 nan 0.000 0.610 58 T N -3.153 111.425 114.554 0.041 0.000 2.816 58 T HA 0.705 5.052 4.350 -0.005 0.000 0.299 58 T C -1.158 173.590 174.700 0.081 0.000 1.230 58 T CA -0.083 62.048 62.100 0.051 0.000 1.007 58 T CB 2.715 71.597 68.868 0.024 0.000 1.289 58 T HN 1.208 nan 8.240 nan 0.000 0.508 59 V N 1.266 121.254 119.914 0.123 0.000 2.623 59 V HA 0.776 4.893 4.120 -0.005 0.000 0.304 59 V C -0.308 175.921 176.094 0.225 0.000 1.054 59 V CA -0.610 61.808 62.300 0.196 0.000 0.882 59 V CB 1.696 33.676 31.823 0.262 0.000 1.002 59 V HN 1.176 nan 8.190 nan 0.000 0.424 60 S N 4.272 120.093 115.700 0.202 0.000 2.600 60 S HA 0.943 5.410 4.470 -0.005 0.000 0.300 60 S C -1.550 173.223 174.600 0.288 0.000 1.087 60 S CA -0.440 57.814 58.200 0.089 0.000 0.965 60 S CB 1.676 64.876 63.200 0.001 0.000 1.089 60 S HN 0.979 nan 8.310 nan 0.000 0.496 61 W N 1.458 122.811 121.300 0.089 0.000 2.989 61 W HA 0.667 5.324 4.660 -0.004 0.000 0.344 61 W C -1.649 174.916 176.519 0.077 0.000 1.233 61 W CA -0.780 56.600 57.345 0.059 0.000 1.187 61 W CB 0.080 29.557 29.460 0.027 0.000 1.443 61 W HN 0.532 nan 8.180 nan 0.000 0.573 62 E N 1.276 121.637 120.200 0.269 0.000 2.212 62 E HA 0.745 5.091 4.350 -0.005 0.000 0.270 62 E C -0.749 175.978 176.600 0.213 0.000 0.956 62 E CA -1.126 55.370 56.400 0.160 0.000 0.825 62 E CB 2.170 31.944 29.700 0.123 0.000 1.167 62 E HN 0.676 nan 8.360 nan 0.000 0.400 63 A N 1.902 124.785 122.820 0.105 0.000 2.587 63 A HA 0.570 4.887 4.320 -0.005 0.000 0.293 63 A C -1.156 176.501 177.584 0.122 0.000 1.087 63 A CA -0.727 51.340 52.037 0.051 0.000 0.692 63 A CB 1.692 20.530 19.000 -0.270 0.000 1.291 63 A HN 0.598 nan 8.150 nan 0.000 0.407 64 E N 0.242 120.524 120.200 0.136 0.000 2.336 64 E HA 0.520 4.866 4.350 -0.005 0.000 0.267 64 E C -1.243 175.487 176.600 0.217 0.000 0.906 64 E CA -0.837 55.660 56.400 0.161 0.000 0.781 64 E CB 2.179 31.947 29.700 0.113 0.000 1.261 64 E HN 0.555 nan 8.360 nan 0.000 0.436 65 L N 1.800 123.155 121.223 0.221 0.000 2.360 65 L HA 0.128 4.465 4.340 -0.005 0.000 0.276 65 L C 1.428 178.400 176.870 0.170 0.000 1.121 65 L CA 0.094 55.086 54.840 0.253 0.000 0.845 65 L CB 0.506 42.706 42.059 0.236 0.000 1.143 65 L HN 0.794 nan 8.230 nan 0.000 0.452 66 T N -0.983 113.660 114.554 0.148 0.000 3.037 66 T HA 0.412 4.759 4.350 -0.005 0.000 0.251 66 T C 0.425 175.172 174.700 0.078 0.000 1.079 66 T CA 0.255 62.404 62.100 0.082 0.000 1.067 66 T CB 0.460 69.347 68.868 0.031 0.000 0.948 66 T HN 0.600 nan 8.240 nan 0.000 0.496 67 A N 0.705 123.593 122.820 0.114 0.000 2.566 67 A HA 0.626 4.943 4.320 -0.005 0.000 0.297 67 A C -2.110 175.576 177.584 0.170 0.000 1.059 67 A CA -0.700 51.403 52.037 0.110 0.000 0.691 67 A CB 1.656 20.698 19.000 0.071 0.000 1.282 67 A HN 0.148 nan 8.150 nan 0.000 0.401 68 D N 1.432 121.931 120.400 0.165 0.000 2.365 68 D HA 0.365 5.002 4.640 -0.005 0.000 0.235 68 D C -1.221 175.182 176.300 0.172 0.000 1.368 68 D CA 0.119 54.257 54.000 0.231 0.000 1.001 68 D CB 0.785 41.728 40.800 0.239 0.000 1.364 68 D HN 0.463 nan 8.370 nan 0.000 0.577 69 E N 3.792 124.085 120.200 0.155 0.000 2.207 69 E HA 0.352 4.698 4.350 -0.005 0.000 0.250 69 E C -2.384 174.097 176.600 -0.198 0.000 0.890 69 E CA -2.136 54.273 56.400 0.015 0.000 0.749 69 E CB 1.777 31.494 29.700 0.028 0.000 1.193 69 E HN 0.192 nan 8.360 nan 0.000 0.423 70 P HA -0.122 nan 4.420 nan 0.000 0.259 70 P C 0.869 177.674 177.300 -0.825 0.000 1.163 70 P CA 1.222 63.602 63.100 -1.199 0.000 0.760 70 P CB 0.450 31.810 31.700 -0.566 0.000 0.762 71 G N 2.888 111.066 108.800 -1.037 0.000 2.189 71 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.267 71 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.267 71 G C 0.855 175.741 174.900 -0.023 0.000 0.975 71 G CA 0.855 45.752 45.100 -0.338 0.000 0.644 71 G HN 0.560 nan 8.290 nan 0.000 0.537 72 K N -1.028 119.413 120.400 0.068 0.000 2.485 72 K HA 0.254 4.571 4.320 -0.005 0.000 0.200 72 K C 0.972 177.765 176.600 0.322 0.000 1.344 72 K CA 0.607 57.016 56.287 0.204 0.000 0.948 72 K CB 0.837 33.375 32.500 0.064 0.000 1.454 72 K HN 0.614 nan 8.250 nan 0.000 0.502 73 R N 0.371 121.066 120.500 0.326 0.000 2.687 73 R HA 0.460 4.797 4.340 -0.005 0.000 0.265 73 R C -1.868 174.644 176.300 0.354 0.000 1.048 73 R CA -0.670 55.591 56.100 0.268 0.000 0.884 73 R CB 0.900 31.257 30.300 0.094 0.000 1.258 73 R HN -0.047 nan 8.270 nan 0.000 0.469 74 I N 1.536 122.291 120.570 0.308 0.000 2.534 74 I HA 0.694 4.861 4.170 -0.005 0.000 0.288 74 I C -0.901 175.398 176.117 0.304 0.000 1.077 74 I CA -0.836 60.690 61.300 0.377 0.000 1.051 74 I CB 2.248 40.536 38.000 0.480 0.000 1.234 74 I HN 0.927 nan 8.210 nan 0.000 0.425 75 A N 5.644 128.632 122.820 0.281 0.000 2.498 75 A HA 0.952 5.269 4.320 -0.005 0.000 0.298 75 A C -1.956 175.791 177.584 0.272 0.000 1.075 75 A CA -0.487 51.599 52.037 0.081 0.000 0.714 75 A CB 1.510 20.475 19.000 -0.058 0.000 1.299 75 A HN 0.828 nan 8.150 nan 0.000 0.407 76 W N 0.627 121.967 121.300 0.067 0.000 3.074 76 W HA 0.832 5.489 4.660 -0.004 0.000 0.332 76 W C -0.799 175.689 176.519 -0.051 0.000 1.253 76 W CA -0.716 56.648 57.345 0.032 0.000 1.180 76 W CB 0.956 30.465 29.460 0.081 0.000 1.445 76 W HN 1.027 nan 8.180 nan 0.000 0.573 77 R N 1.007 121.566 120.500 0.099 0.000 2.594 77 R HA 0.633 4.970 4.340 -0.005 0.000 0.265 77 R C -0.823 175.487 176.300 0.017 0.000 1.070 77 R CA -0.555 55.531 56.100 -0.023 0.000 0.909 77 R CB 1.558 31.817 30.300 -0.069 0.000 1.243 77 R HN 0.752 nan 8.270 nan 0.000 0.455 78 S N 2.584 118.263 115.700 -0.036 0.000 2.573 78 S HA 0.231 4.698 4.470 -0.005 0.000 0.277 78 S C 0.342 174.944 174.600 0.004 0.000 1.346 78 S CA -0.685 57.509 58.200 -0.011 0.000 1.034 78 S CB 0.462 63.549 63.200 -0.187 0.000 0.879 78 S HN 0.387 nan 8.310 nan 0.000 0.528 79 L N 1.756 123.009 121.223 0.050 0.000 2.439 79 L HA 0.440 4.776 4.340 -0.005 0.000 0.261 79 L C -2.129 174.749 176.870 0.014 0.000 1.153 79 L CA -1.999 52.864 54.840 0.037 0.000 0.808 79 L CB -0.692 41.404 42.059 0.060 0.000 1.126 79 L HN 0.501 nan 8.230 nan 0.000 0.460 80 P HA 0.221 nan 4.420 nan 0.000 0.263 80 P C 0.528 177.831 177.300 0.006 0.000 1.195 80 P CA 0.916 64.014 63.100 -0.003 0.000 0.762 80 P CB 0.554 32.254 31.700 -0.001 0.000 0.799 81 G N 2.241 111.039 108.800 -0.004 0.000 2.195 81 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.224 81 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.224 81 G C 0.471 175.382 174.900 0.017 0.000 0.990 81 G CA -0.111 44.993 45.100 0.007 0.000 0.639 81 G HN 0.824 nan 8.290 nan 0.000 0.514 82 A N 0.374 123.202 122.820 0.013 0.000 2.520 82 A HA 0.683 5.000 4.320 -0.005 0.000 0.235 82 A C 1.685 179.258 177.584 -0.019 0.000 1.065 82 A CA 1.699 53.759 52.037 0.039 0.000 0.764 82 A CB 0.007 19.001 19.000 -0.011 0.000 1.002 82 A HN 1.886 nan 8.150 nan 0.000 0.502 83 R N 2.047 122.569 120.500 0.037 0.000 2.109 83 R HA -0.023 4.314 4.340 -0.005 0.000 0.227 83 R C 0.959 177.184 176.300 -0.124 0.000 1.132 83 R CA 1.792 57.892 56.100 0.000 0.000 0.907 83 R CB -1.377 28.976 30.300 0.090 0.000 0.825 83 R HN 0.806 nan 8.270 nan 0.000 0.432 84 I N 2.310 122.711 120.570 -0.283 0.000 2.322 84 I HA 0.165 4.332 4.170 -0.005 0.000 0.292 84 I C -0.709 175.064 176.117 -0.574 0.000 1.060 84 I CA -0.452 60.589 61.300 -0.433 0.000 1.309 84 I CB 1.331 38.997 38.000 -0.557 0.000 1.415 84 I HN 0.467 nan 8.210 nan 0.000 0.492 85 E N 7.367 127.364 120.200 -0.339 0.000 2.328 85 E HA 0.100 4.447 4.350 -0.005 0.000 0.265 85 E C -0.381 176.042 176.600 -0.295 0.000 1.057 85 E CA 0.053 56.282 56.400 -0.286 0.000 0.916 85 E CB 0.209 29.806 29.700 -0.172 0.000 0.993 85 E HN 0.574 nan 8.360 nan 0.000 0.446 86 N N 0.795 119.306 118.700 -0.315 0.000 2.708 86 N HA 0.452 5.189 4.740 -0.005 0.000 0.257 86 N C -1.255 174.158 175.510 -0.162 0.000 1.373 86 N CA -0.797 52.121 53.050 -0.220 0.000 0.843 86 N CB 1.747 40.101 38.487 -0.223 0.000 1.503 86 N HN 0.380 nan 8.380 nan 0.000 0.504 87 S N -1.417 114.189 115.700 -0.158 0.000 2.638 87 S HA 0.924 5.391 4.470 -0.005 0.000 0.274 87 S C -0.554 173.766 174.600 -0.467 0.000 1.157 87 S CA -0.392 57.622 58.200 -0.310 0.000 0.826 87 S CB 1.764 64.798 63.200 -0.277 0.000 1.139 87 S HN 1.133 nan 8.310 nan 0.000 0.474 88 G N -0.595 107.541 108.800 -1.106 0.000 2.646 88 G HA2 0.611 4.568 3.960 -0.005 0.000 0.291 88 G HA3 0.611 4.568 3.960 -0.005 0.000 0.291 88 G C -2.111 171.898 174.900 -1.485 0.000 1.445 88 G CA -0.609 43.728 45.100 -1.272 0.000 0.814 88 G HN 0.890 nan 8.290 nan 0.000 0.495 89 E N -0.180 119.500 120.200 -0.866 0.000 2.347 89 E HA 0.487 4.834 4.350 -0.005 0.000 0.285 89 E C -1.699 174.714 176.600 -0.311 0.000 0.925 89 E CA -0.598 55.497 56.400 -0.509 0.000 0.779 89 E CB 2.540 32.040 29.700 -0.334 0.000 1.233 89 E HN 0.384 nan 8.360 nan 0.000 0.414 90 V N 5.230 125.002 119.914 -0.238 0.000 2.495 90 V HA 0.509 4.626 4.120 -0.005 0.000 0.298 90 V C -0.162 175.582 176.094 -0.584 0.000 1.031 90 V CA -0.651 61.355 62.300 -0.491 0.000 0.871 90 V CB 1.384 32.774 31.823 -0.721 0.000 0.988 90 V HN 0.602 nan 8.190 nan 0.000 0.432 91 L N 4.366 125.180 121.223 -0.681 0.000 2.342 91 L HA 0.657 4.994 4.340 -0.005 0.000 0.271 91 L C -1.325 175.075 176.870 -0.783 0.000 1.008 91 L CA -0.430 54.084 54.840 -0.543 0.000 0.818 91 L CB 2.142 44.046 42.059 -0.257 0.000 1.296 91 L HN 0.486 nan 8.230 nan 0.000 0.427 92 F N 1.714 121.652 119.950 -0.020 0.000 2.434 92 F HA 0.522 5.046 4.527 -0.005 0.000 0.355 92 F C 0.036 175.842 175.800 0.009 0.000 1.115 92 F CA -0.618 57.388 58.000 0.010 0.000 1.010 92 F CB 1.116 40.150 39.000 0.057 0.000 1.234 92 F HN 0.272 nan 8.300 nan 0.000 0.439 93 R N 3.126 123.690 120.500 0.108 0.000 2.740 93 R HA 0.525 4.862 4.340 -0.005 0.000 0.282 93 R C -2.919 173.423 176.300 0.069 0.000 0.969 93 R CA -2.254 53.886 56.100 0.067 0.000 0.918 93 R CB 1.618 31.928 30.300 0.017 0.000 1.175 93 R HN 0.207 nan 8.270 nan 0.000 0.464 94 P HA 0.029 nan 4.420 nan 0.000 0.271 94 P C -0.767 176.554 177.300 0.035 0.000 1.220 94 P CA -0.027 63.100 63.100 0.045 0.000 0.768 94 P CB 0.993 32.713 31.700 0.033 0.000 0.848 95 A N 6.407 129.249 122.820 0.036 0.000 2.354 95 A HA 0.414 4.731 4.320 -0.005 0.000 0.269 95 A C -0.735 176.861 177.584 0.020 0.000 1.109 95 A CA -1.271 50.782 52.037 0.028 0.000 0.800 95 A CB -0.428 18.590 19.000 0.031 0.000 1.045 95 A HN 0.439 nan 8.150 nan 0.000 0.489 96 P HA -0.123 nan 4.420 nan 0.000 0.216 96 P C 1.582 178.889 177.300 0.012 0.000 1.153 96 P CA 1.666 64.773 63.100 0.012 0.000 0.848 96 P CB -0.160 31.545 31.700 0.009 0.000 0.787 97 G N 0.526 109.334 108.800 0.012 0.000 2.957 97 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.207 97 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.207 97 G C 0.989 175.895 174.900 0.011 0.000 1.389 97 G CA 1.876 46.983 45.100 0.011 0.000 0.796 97 G HN 0.625 nan 8.290 nan 0.000 0.704 98 A N -2.113 120.715 122.820 0.012 0.000 3.969 98 A HA 0.760 5.077 4.320 -0.005 0.000 0.168 98 A C 0.223 177.816 177.584 0.014 0.000 0.806 98 A CA -0.317 51.727 52.037 0.011 0.000 0.871 98 A CB 0.340 19.346 19.000 0.010 0.000 1.498 98 A HN 0.199 nan 8.150 nan 0.000 0.779 99 R N 1.000 121.508 120.500 0.013 0.000 2.325 99 R HA 0.507 4.844 4.340 -0.005 0.000 0.323 99 R C -0.353 175.958 176.300 0.019 0.000 1.177 99 R CA 0.537 56.647 56.100 0.016 0.000 1.018 99 R CB -0.667 29.640 30.300 0.012 0.000 1.070 99 R HN 1.012 nan 8.270 nan 0.000 0.495 100 G N 0.590 109.406 108.800 0.026 0.000 2.646 100 G HA2 0.338 4.295 3.960 -0.005 0.000 0.291 100 G HA3 0.338 4.295 3.960 -0.005 0.000 0.291 100 G C -1.432 173.498 174.900 0.050 0.000 1.445 100 G CA -0.318 44.802 45.100 0.033 0.000 0.814 100 G HN 0.252 nan 8.290 nan 0.000 0.495 101 T N 0.636 115.232 114.554 0.070 0.000 2.792 101 T HA 0.468 4.815 4.350 -0.005 0.000 0.280 101 T C -0.364 174.405 174.700 0.114 0.000 0.990 101 T CA -0.411 61.754 62.100 0.108 0.000 0.960 101 T CB 1.765 70.730 68.868 0.161 0.000 0.939 101 T HN 0.585 nan 8.240 nan 0.000 0.439 102 E N 3.031 123.286 120.200 0.092 0.000 2.200 102 E HA 0.407 4.754 4.350 -0.005 0.000 0.283 102 E C -1.044 175.588 176.600 0.052 0.000 1.015 102 E CA -0.593 55.846 56.400 0.065 0.000 0.819 102 E CB 0.667 30.385 29.700 0.031 0.000 1.081 102 E HN 0.290 nan 8.360 nan 0.000 0.397 103 V N 5.753 125.699 119.914 0.054 0.000 2.347 103 V HA 0.219 4.336 4.120 -0.005 0.000 0.280 103 V C -0.272 175.751 176.094 -0.119 0.000 1.021 103 V CA -0.754 61.510 62.300 -0.060 0.000 0.847 103 V CB 1.360 33.258 31.823 0.124 0.000 0.990 103 V HN 0.503 nan 8.190 nan 0.000 0.444 104 V N 6.080 125.851 119.914 -0.239 0.000 2.370 104 V HA 0.487 4.604 4.120 -0.005 0.000 0.283 104 V C -0.109 175.833 176.094 -0.252 0.000 1.023 104 V CA -0.521 61.669 62.300 -0.183 0.000 0.857 104 V CB 1.827 33.559 31.823 -0.152 0.000 0.985 104 V HN 0.586 nan 8.190 nan 0.000 0.443 105 V N 5.905 125.727 119.914 -0.152 0.000 2.448 105 V HA 0.589 4.706 4.120 -0.005 0.000 0.295 105 V C -0.068 175.987 176.094 -0.065 0.000 1.025 105 V CA -0.694 61.531 62.300 -0.126 0.000 0.859 105 V CB 1.828 33.645 31.823 -0.008 0.000 0.988 105 V HN 0.875 nan 8.190 nan 0.000 0.431 106 R N 4.978 125.420 120.500 -0.097 0.000 2.483 106 R HA 0.731 5.067 4.340 -0.005 0.000 0.303 106 R C -1.806 174.433 176.300 -0.102 0.000 0.987 106 R CA -0.535 55.511 56.100 -0.090 0.000 0.881 106 R CB 1.295 31.523 30.300 -0.121 0.000 1.177 106 R HN 0.705 nan 8.270 nan 0.000 0.451 107 L N 2.824 124.024 121.223 -0.037 0.000 2.342 107 L HA 0.643 4.979 4.340 -0.005 0.000 0.271 107 L C -0.091 176.751 176.870 -0.046 0.000 1.008 107 L CA -0.941 53.892 54.840 -0.012 0.000 0.818 107 L CB 2.293 44.422 42.059 0.116 0.000 1.296 107 L HN 0.734 nan 8.230 nan 0.000 0.427 108 T N -2.678 111.837 114.554 -0.065 0.000 2.909 108 T HA 0.822 5.169 4.350 -0.005 0.000 0.299 108 T C -0.824 173.832 174.700 -0.073 0.000 1.073 108 T CA -0.576 61.478 62.100 -0.076 0.000 0.999 108 T CB 1.695 70.501 68.868 -0.104 0.000 1.098 108 T HN 0.716 nan 8.240 nan 0.000 0.477 109 Y N -1.657 118.598 120.300 -0.076 0.000 2.480 109 Y HA 0.903 5.450 4.550 -0.005 0.000 0.329 109 Y C -0.330 175.515 175.900 -0.091 0.000 1.127 109 Y CA -0.852 57.190 58.100 -0.098 0.000 1.037 109 Y CB 0.529 38.943 38.460 -0.078 0.000 1.320 109 Y HN 1.506 nan 8.280 nan 0.000 0.446 128 P HA -0.249 nan 4.420 nan 0.000 0.215 128 P C 1.928 179.219 177.300 -0.014 0.000 1.163 128 P CA 3.019 66.100 63.100 -0.031 0.000 0.894 128 P CB 0.192 31.858 31.700 -0.058 0.000 0.791 129 S N -0.648 115.049 115.700 -0.005 0.000 2.370 129 S HA -0.291 4.176 4.470 -0.005 0.000 0.226 129 S C 2.225 176.839 174.600 0.024 0.000 1.033 129 S CA 1.620 59.825 58.200 0.009 0.000 1.011 129 S CB -1.340 61.863 63.200 0.006 0.000 0.852 129 S HN 0.097 nan 8.310 nan 0.000 0.457 130 Q N 1.422 121.236 119.800 0.023 0.000 2.119 130 Q HA -0.054 4.283 4.340 -0.005 0.000 0.201 130 Q C 2.290 178.316 176.000 0.043 0.000 0.972 130 Q CA 1.961 57.783 55.803 0.031 0.000 0.847 130 Q CB -0.607 28.147 28.738 0.026 0.000 0.903 130 Q HN 0.807 nan 8.270 nan 0.000 0.433 131 Q N -0.903 118.923 119.800 0.043 0.000 2.119 131 Q HA -0.123 4.213 4.340 -0.005 0.000 0.201 131 Q C 1.844 177.894 176.000 0.084 0.000 0.972 131 Q CA 1.254 57.094 55.803 0.062 0.000 0.847 131 Q CB -0.101 28.675 28.738 0.064 0.000 0.903 131 Q HN 0.463 nan 8.270 nan 0.000 0.433 132 L N 0.484 121.753 121.223 0.078 0.000 2.109 132 L HA -0.082 4.255 4.340 -0.005 0.000 0.207 132 L C 2.317 179.257 176.870 0.117 0.000 1.086 132 L CA 1.642 56.550 54.840 0.113 0.000 0.760 132 L CB -0.423 41.694 42.059 0.097 0.000 0.910 132 L HN 0.080 nan 8.230 nan 0.000 0.437 133 R N 0.018 120.570 120.500 0.087 0.000 2.080 133 R HA -0.179 4.158 4.340 -0.005 0.000 0.236 133 R C 1.953 178.312 176.300 0.097 0.000 1.137 133 R CA 2.107 58.259 56.100 0.086 0.000 0.943 133 R CB -0.590 29.747 30.300 0.061 0.000 0.846 133 R HN 0.394 nan 8.270 nan 0.000 0.431 134 D N 0.350 120.800 120.400 0.083 0.000 2.123 134 D HA -0.162 4.475 4.640 -0.005 0.000 0.196 134 D C 1.456 177.817 176.300 0.102 0.000 0.992 134 D CA 1.494 55.543 54.000 0.081 0.000 0.833 134 D CB -0.450 40.389 40.800 0.065 0.000 0.954 134 D HN 0.302 nan 8.370 nan 0.000 0.455 135 D N 0.128 120.597 120.400 0.115 0.000 2.097 135 D HA -0.092 4.544 4.640 -0.005 0.000 0.195 135 D C 2.369 178.782 176.300 0.189 0.000 0.989 135 D CA 0.466 54.542 54.000 0.127 0.000 0.827 135 D CB -0.364 40.513 40.800 0.127 0.000 0.966 135 D HN 0.230 nan 8.370 nan 0.000 0.456 136 L N -0.036 121.322 121.223 0.225 0.000 2.056 136 L HA -0.128 4.208 4.340 -0.005 0.000 0.207 136 L C 2.481 179.521 176.870 0.282 0.000 1.078 136 L CA 0.650 55.683 54.840 0.321 0.000 0.749 136 L CB -0.285 41.941 42.059 0.277 0.000 0.901 136 L HN 0.046 nan 8.230 nan 0.000 0.433 137 M N -0.609 119.099 119.600 0.179 0.000 2.117 137 M HA -0.206 4.270 4.480 -0.005 0.000 0.262 137 M C 2.367 178.742 176.300 0.124 0.000 1.065 137 M CA 1.584 56.960 55.300 0.128 0.000 1.114 137 M CB -1.165 31.488 32.600 0.089 0.000 1.361 137 M HN 0.202 nan 8.290 nan 0.000 0.408 138 R N -0.445 120.136 120.500 0.136 0.000 2.083 138 R HA -0.212 4.125 4.340 -0.005 0.000 0.237 138 R C 2.227 178.629 176.300 0.169 0.000 1.137 138 R CA 1.706 57.878 56.100 0.120 0.000 0.951 138 R CB -0.476 29.888 30.300 0.105 0.000 0.851 138 R HN 0.240 nan 8.270 nan 0.000 0.434 139 F N 1.963 121.949 119.950 0.061 0.000 2.126 139 F HA -0.221 4.302 4.527 -0.007 0.000 0.299 139 F C 2.197 178.051 175.800 0.091 0.000 1.096 139 F CA 1.854 59.898 58.000 0.073 0.000 1.255 139 F CB -0.417 38.661 39.000 0.131 0.000 0.997 139 F HN -0.063 nan 8.300 nan 0.000 0.479 140 K N 0.432 120.819 120.400 -0.022 0.000 1.991 140 K HA -0.279 4.038 4.320 -0.005 0.000 0.212 140 K C 2.519 179.048 176.600 -0.118 0.000 1.049 140 K CA 1.819 58.018 56.287 -0.146 0.000 0.932 140 K CB -0.442 32.057 32.500 -0.002 0.000 0.717 140 K HN 0.292 nan 8.250 nan 0.000 0.441 141 R N 0.960 121.443 120.500 -0.029 0.000 2.094 141 R HA -0.199 4.138 4.340 -0.005 0.000 0.239 141 R C 2.003 178.284 176.300 -0.033 0.000 1.137 141 R CA 2.264 58.354 56.100 -0.018 0.000 0.943 141 R CB -0.193 30.115 30.300 0.013 0.000 0.850 141 R HN 0.345 nan 8.270 nan 0.000 0.433 142 E N -0.176 120.010 120.200 -0.022 0.000 2.038 142 E HA -0.238 4.109 4.350 -0.005 0.000 0.195 142 E C 2.294 178.860 176.600 -0.057 0.000 1.000 142 E CA 1.357 57.747 56.400 -0.016 0.000 0.803 142 E CB -0.051 29.669 29.700 0.033 0.000 0.750 142 E HN 0.408 nan 8.360 nan 0.000 0.448 143 Q N 0.616 120.329 119.800 -0.145 0.000 2.096 143 Q HA -0.184 4.153 4.340 -0.005 0.000 0.204 143 Q C 1.893 177.832 176.000 -0.102 0.000 0.982 143 Q CA 1.324 57.029 55.803 -0.165 0.000 0.850 143 Q CB -0.170 28.356 28.738 -0.354 0.000 0.901 143 Q HN 0.452 nan 8.270 nan 0.000 0.422 144 E N -0.053 120.089 120.200 -0.096 0.000 2.347 144 E HA -0.032 4.315 4.350 -0.005 0.000 0.196 144 E C 1.845 178.425 176.600 -0.034 0.000 1.008 144 E CA 0.328 56.695 56.400 -0.056 0.000 0.852 144 E CB 0.187 29.858 29.700 -0.048 0.000 0.783 144 E HN 0.310 nan 8.360 nan 0.000 0.505 145 L N -0.965 120.239 121.223 -0.031 0.000 2.515 145 L HA 0.219 4.555 4.340 -0.005 0.000 0.223 145 L C 1.280 178.141 176.870 -0.015 0.000 1.079 145 L CA 0.429 55.259 54.840 -0.018 0.000 0.857 145 L CB 0.399 42.451 42.059 -0.012 0.000 1.050 145 L HN 0.207 nan 8.230 nan 0.000 0.476 146 G N 0.420 109.208 108.800 -0.020 0.000 2.141 146 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.195 146 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.195 146 G C 0.433 175.328 174.900 -0.008 0.000 1.012 146 G CA 0.165 45.257 45.100 -0.014 0.000 0.696 146 G HN 0.678 nan 8.290 nan 0.000 0.508 147 L N 0.000 121.218 121.223 -0.008 0.000 2.949 147 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 147 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 147 L CB 0.000 42.062 42.059 0.006 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502