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 2xp1_1_A DATA FIRST_RESID 780 DATA SEQUENCE SHMKYTNPRF YKHPLFKNFN VTESENYLRS STDDFLIRKG SRHGYCVLVI DATA SEQUENCE KFASDVFVHM KIEEHSEHYT CSNKHFEDID EVISVYVRPI LRNLKSIKAH DATA SEQUENCE AKYFNSPEDA EKLLSSFDGS KVVYAFYFSR KYPGKLTFAY NNGSILEEYI DATA SEQUENCE GVSDMLTYNN STFKDIDSFV AYRKR 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 780 S HA 0.000 nan 4.470 nan 0.000 0.327 780 S C 0.000 175.116 174.600 0.861 0.000 1.055 780 S CA 0.000 58.483 58.200 0.471 0.000 1.107 780 S CB 0.000 63.451 63.200 0.419 0.000 0.593 781 H N 0.288 119.506 119.070 0.247 0.000 2.864 781 H HA 0.629 5.184 4.556 -0.001 0.000 0.354 781 H C -0.438 174.733 175.328 -0.262 0.000 1.208 781 H CA -0.611 55.447 56.048 0.017 0.000 1.191 781 H CB 0.792 30.582 29.762 0.047 0.000 1.889 781 H HN 0.559 nan 8.280 nan 0.000 0.574 782 M N 1.214 120.468 119.600 -0.577 0.000 2.252 782 M HA 0.153 4.632 4.480 -0.001 0.000 0.333 782 M C -0.015 176.168 176.300 -0.194 0.000 1.111 782 M CA 0.922 55.924 55.300 -0.497 0.000 1.140 782 M CB 0.408 32.693 32.600 -0.525 0.000 1.538 782 M HN 0.314 nan 8.290 nan 0.000 0.448 783 K N 0.716 121.028 120.400 -0.148 0.000 2.313 783 K HA 0.328 4.647 4.320 -0.001 0.000 0.235 783 K C -0.528 176.031 176.600 -0.067 0.000 1.035 783 K CA -0.719 55.559 56.287 -0.016 0.000 0.868 783 K CB 1.208 33.705 32.500 -0.004 0.000 1.232 783 K HN 0.462 nan 8.250 nan 0.000 0.459 784 Y N 0.065 120.306 120.300 -0.097 0.000 2.478 784 Y HA 0.008 4.557 4.550 -0.001 0.000 0.261 784 Y C 1.010 176.849 175.900 -0.101 0.000 1.127 784 Y CA 0.089 58.135 58.100 -0.089 0.000 1.288 784 Y CB 0.608 39.028 38.460 -0.066 0.000 1.084 784 Y HN 0.528 nan 8.280 nan 0.000 0.530 785 T N -1.346 113.220 114.554 0.019 0.000 2.929 785 T HA 0.313 4.662 4.350 -0.001 0.000 0.284 785 T C -0.069 174.524 174.700 -0.177 0.000 1.014 785 T CA -1.077 60.984 62.100 -0.064 0.000 1.051 785 T CB 1.260 70.090 68.868 -0.063 0.000 1.028 785 T HN 0.009 nan 8.240 nan 0.000 0.485 786 N N 2.913 121.473 118.700 -0.234 0.000 2.441 786 N HA 0.165 4.905 4.740 -0.001 0.000 0.251 786 N C -2.369 172.805 175.510 -0.561 0.000 1.242 786 N CA -0.799 51.983 53.050 -0.447 0.000 0.898 786 N CB 0.326 38.567 38.487 -0.411 0.000 1.100 786 N HN 0.543 nan 8.380 nan 0.000 0.443 787 P HA 0.030 nan 4.420 nan 0.000 0.265 787 P C 0.427 177.232 177.300 -0.826 0.000 1.193 787 P CA 0.153 62.705 63.100 -0.913 0.000 0.765 787 P CB 0.687 31.490 31.700 -1.495 0.000 0.823 788 R N 1.994 122.230 120.500 -0.441 0.000 2.159 788 R HA -0.139 4.200 4.340 -0.001 0.000 0.237 788 R C 1.972 178.219 176.300 -0.088 0.000 1.131 788 R CA 1.610 57.603 56.100 -0.178 0.000 0.982 788 R CB -0.769 29.532 30.300 0.002 0.000 0.868 788 R HN 0.561 nan 8.270 nan 0.000 0.453 789 F N -1.856 118.126 119.950 0.054 0.000 2.546 789 F HA -0.046 4.480 4.527 -0.001 0.000 0.298 789 F C 1.390 177.092 175.800 -0.163 0.000 1.120 789 F CA 0.146 58.159 58.000 0.022 0.000 1.456 789 F CB -0.717 38.317 39.000 0.057 0.000 1.088 789 F HN -0.156 nan 8.300 nan 0.000 0.572 790 Y N 1.867 121.732 120.300 -0.725 0.000 2.207 790 Y HA -0.119 4.430 4.550 -0.001 0.000 0.287 790 Y C 2.102 177.849 175.900 -0.254 0.000 1.156 790 Y CA 0.986 58.625 58.100 -0.769 0.000 1.182 790 Y CB -0.832 37.270 38.460 -0.598 0.000 0.979 790 Y HN 0.192 nan 8.280 nan 0.000 0.521 791 K N -0.916 119.497 120.400 0.022 0.000 2.439 791 K HA -0.099 4.221 4.320 -0.001 0.000 0.197 791 K C 0.627 177.283 176.600 0.093 0.000 1.041 791 K CA 0.150 56.468 56.287 0.051 0.000 0.970 791 K CB -0.145 32.372 32.500 0.029 0.000 0.773 791 K HN 0.237 nan 8.250 nan 0.000 0.479 792 H N 1.956 121.073 119.070 0.078 0.000 2.683 792 H HA 0.043 4.598 4.556 -0.002 0.000 0.339 792 H C -1.765 173.632 175.328 0.114 0.000 1.081 792 H CA -1.631 54.476 56.048 0.098 0.000 1.432 792 H CB 1.504 31.336 29.762 0.116 0.000 1.462 792 H HN -0.116 nan 8.280 nan 0.000 0.557 793 P HA -0.100 nan 4.420 nan 0.000 0.222 793 P C 1.386 178.668 177.300 -0.030 0.000 1.147 793 P CA 0.780 63.765 63.100 -0.191 0.000 0.790 793 P CB 0.364 31.904 31.700 -0.267 0.000 0.780 794 L N -2.372 118.970 121.223 0.197 0.000 2.509 794 L HA 0.131 4.470 4.340 -0.001 0.000 0.222 794 L C 1.190 178.146 176.870 0.143 0.000 1.123 794 L CA -0.229 54.735 54.840 0.206 0.000 0.856 794 L CB -0.481 41.782 42.059 0.340 0.000 0.985 794 L HN -0.124 nan 8.230 nan 0.000 0.456 795 F N 2.313 122.313 119.950 0.085 0.000 2.506 795 F HA 0.185 4.711 4.527 -0.001 0.000 0.371 795 F C 0.377 176.054 175.800 -0.206 0.000 1.078 795 F CA -0.195 57.796 58.000 -0.014 0.000 1.195 795 F CB 0.140 39.204 39.000 0.105 0.000 1.099 795 F HN -0.195 nan 8.300 nan 0.000 0.548 796 K N 4.867 124.622 120.400 -1.076 0.000 2.270 796 K HA 0.141 4.460 4.320 -0.001 0.000 0.255 796 K C -0.822 174.865 176.600 -1.523 0.000 0.936 796 K CA -1.021 54.497 56.287 -1.282 0.000 0.809 796 K CB 1.663 33.249 32.500 -1.523 0.000 1.131 796 K HN 0.528 nan 8.250 nan 0.000 0.427 797 N N 3.088 121.110 118.700 -1.130 0.000 3.050 797 N HA 0.080 4.820 4.740 -0.001 0.000 0.289 797 N C -1.464 173.836 175.510 -0.349 0.000 1.209 797 N CA 0.123 52.782 53.050 -0.653 0.000 1.154 797 N CB -0.373 37.926 38.487 -0.314 0.000 1.444 797 N HN 0.244 nan 8.380 nan 0.000 0.529 798 F N 0.454 120.207 119.950 -0.329 0.000 2.561 798 F HA 0.418 4.944 4.527 -0.002 0.000 0.321 798 F C 0.756 176.478 175.800 -0.131 0.000 1.065 798 F CA -1.575 56.300 58.000 -0.207 0.000 0.934 798 F CB 0.824 39.692 39.000 -0.220 0.000 1.215 798 F HN 0.223 nan 8.300 nan 0.000 0.471 799 N N -0.454 118.319 118.700 0.123 0.000 2.495 799 N HA 0.289 5.028 4.740 -0.001 0.000 0.294 799 N C 0.698 176.242 175.510 0.056 0.000 1.276 799 N CA -0.605 52.483 53.050 0.063 0.000 0.973 799 N CB -0.286 38.216 38.487 0.025 0.000 1.143 799 N HN 0.218 nan 8.380 nan 0.000 0.589 800 V N -0.340 119.594 119.914 0.034 0.000 2.219 800 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 800 V C 2.300 178.366 176.094 -0.046 0.000 1.053 800 V CA 2.639 64.954 62.300 0.026 0.000 1.009 800 V CB -1.278 30.494 31.823 -0.085 0.000 0.636 800 V HN 0.822 nan 8.190 nan 0.000 0.445 801 T N -0.619 113.886 114.554 -0.082 0.000 2.684 801 T HA -0.231 4.118 4.350 -0.001 0.000 0.267 801 T C 1.830 176.414 174.700 -0.193 0.000 1.036 801 T CA 1.939 63.964 62.100 -0.126 0.000 1.148 801 T CB -0.295 68.515 68.868 -0.095 0.000 0.863 801 T HN 0.609 nan 8.240 nan 0.000 0.436 802 E N 0.655 120.723 120.200 -0.220 0.000 2.110 802 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 802 E C 2.575 178.807 176.600 -0.613 0.000 0.988 802 E CA 1.253 57.390 56.400 -0.438 0.000 0.804 802 E CB -0.081 29.329 29.700 -0.483 0.000 0.745 802 E HN 0.323 nan 8.360 nan 0.000 0.458 803 S N 0.843 116.352 115.700 -0.319 0.000 2.356 803 S HA -0.175 4.294 4.470 -0.001 0.000 0.223 803 S C 1.816 176.295 174.600 -0.201 0.000 1.032 803 S CA 1.128 59.263 58.200 -0.109 0.000 1.005 803 S CB -0.191 63.038 63.200 0.048 0.000 0.867 803 S HN 0.287 nan 8.310 nan 0.000 0.449 804 E N 1.128 121.093 120.200 -0.393 0.000 2.072 804 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 804 E C 1.946 178.274 176.600 -0.454 0.000 0.985 804 E CA 0.706 56.598 56.400 -0.847 0.000 0.801 804 E CB -0.242 28.868 29.700 -0.983 0.000 0.750 804 E HN 0.275 nan 8.360 nan 0.000 0.452 805 N N 0.737 119.265 118.700 -0.287 0.000 2.036 805 N HA -0.224 4.516 4.740 -0.001 0.000 0.195 805 N C 1.651 177.085 175.510 -0.127 0.000 1.037 805 N CA 1.264 54.209 53.050 -0.175 0.000 0.855 805 N CB -0.555 37.824 38.487 -0.180 0.000 1.033 805 N HN 0.235 nan 8.380 nan 0.000 0.423 806 Y N 1.042 121.163 120.300 -0.299 0.000 2.181 806 Y HA -0.067 4.482 4.550 -0.001 0.000 0.288 806 Y C 2.068 177.926 175.900 -0.069 0.000 1.146 806 Y CA 1.401 59.376 58.100 -0.208 0.000 1.164 806 Y CB -0.329 37.956 38.460 -0.291 0.000 0.982 806 Y HN 0.056 nan 8.280 nan 0.000 0.515 807 L N -0.378 120.845 121.223 -0.001 0.000 2.156 807 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 807 L C 2.599 179.508 176.870 0.066 0.000 1.095 807 L CA 1.112 55.976 54.840 0.041 0.000 0.770 807 L CB -0.502 41.719 42.059 0.271 0.000 0.914 807 L HN 0.127 nan 8.230 nan 0.000 0.439 808 R N 0.138 120.688 120.500 0.083 0.000 2.091 808 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 808 R C 2.083 178.389 176.300 0.011 0.000 1.136 808 R CA 1.889 58.065 56.100 0.127 0.000 0.959 808 R CB -0.184 30.174 30.300 0.096 0.000 0.856 808 R HN 0.420 nan 8.270 nan 0.000 0.437 809 S N -1.380 114.271 115.700 -0.082 0.000 2.554 809 S HA 0.163 4.632 4.470 -0.001 0.000 0.226 809 S C 0.349 174.836 174.600 -0.189 0.000 0.980 809 S CA -0.690 57.445 58.200 -0.108 0.000 0.939 809 S CB 0.857 64.003 63.200 -0.091 0.000 0.832 809 S HN 0.049 nan 8.310 nan 0.000 0.486 810 S N 1.601 117.131 115.700 -0.284 0.000 2.654 810 S HA 0.437 4.906 4.470 -0.001 0.000 0.283 810 S C 1.392 175.892 174.600 -0.167 0.000 1.180 810 S CA 0.057 58.052 58.200 -0.341 0.000 1.021 810 S CB 1.216 63.997 63.200 -0.698 0.000 1.018 810 S HN 0.462 nan 8.310 nan 0.000 0.532 811 T N 0.190 114.669 114.554 -0.125 0.000 3.023 811 T HA 0.056 4.405 4.350 -0.001 0.000 0.266 811 T C 0.126 174.791 174.700 -0.059 0.000 1.093 811 T CA 0.266 62.325 62.100 -0.069 0.000 1.129 811 T CB -0.581 68.258 68.868 -0.047 0.000 0.899 811 T HN 0.547 nan 8.240 nan 0.000 0.491 812 D N 2.492 122.840 120.400 -0.087 0.000 2.506 812 D HA 0.106 4.746 4.640 -0.001 0.000 0.234 812 D C 0.513 176.800 176.300 -0.021 0.000 1.143 812 D CA 0.109 54.064 54.000 -0.075 0.000 0.871 812 D CB 0.576 41.344 40.800 -0.053 0.000 1.190 812 D HN 0.171 nan 8.370 nan 0.000 0.459 813 D N 0.344 120.747 120.400 0.005 0.000 2.355 813 D HA 0.115 4.754 4.640 -0.001 0.000 0.206 813 D C 0.241 176.703 176.300 0.269 0.000 1.010 813 D CA 0.316 54.398 54.000 0.136 0.000 0.875 813 D CB 0.271 41.193 40.800 0.203 0.000 0.966 813 D HN 0.460 nan 8.370 nan 0.000 0.512 814 F N -0.307 119.696 119.950 0.089 0.000 2.741 814 F HA 0.580 5.106 4.527 -0.002 0.000 0.311 814 F C -1.963 173.895 175.800 0.097 0.000 1.149 814 F CA -1.552 56.502 58.000 0.089 0.000 0.930 814 F CB 0.724 39.754 39.000 0.049 0.000 1.312 814 F HN -0.234 nan 8.300 nan 0.000 0.450 815 L N -0.094 121.244 121.223 0.191 0.000 2.801 815 L HA 0.788 5.128 4.340 -0.001 0.000 0.264 815 L C -1.748 175.205 176.870 0.137 0.000 1.086 815 L CA -1.241 53.627 54.840 0.046 0.000 0.920 815 L CB 1.738 43.788 42.059 -0.015 0.000 1.529 815 L HN 0.743 nan 8.230 nan 0.000 0.399 816 I N 0.805 121.395 120.570 0.035 0.000 2.433 816 I HA 0.671 4.840 4.170 -0.001 0.000 0.292 816 I C -0.296 175.732 176.117 -0.149 0.000 1.001 816 I CA -0.540 60.767 61.300 0.012 0.000 1.119 816 I CB 1.779 39.821 38.000 0.070 0.000 1.289 816 I HN 0.814 nan 8.210 nan 0.000 0.438 817 R N 5.180 125.612 120.500 -0.115 0.000 2.923 817 R HA 0.548 4.888 4.340 -0.001 0.000 0.252 817 R C -0.557 175.695 176.300 -0.080 0.000 1.130 817 R CA -1.074 54.888 56.100 -0.231 0.000 1.043 817 R CB 1.147 31.422 30.300 -0.042 0.000 1.205 817 R HN 0.394 nan 8.270 nan 0.000 0.495 818 K N 0.631 120.991 120.400 -0.066 0.000 2.326 818 K HA 0.182 4.502 4.320 -0.001 0.000 0.275 818 K C -0.362 176.302 176.600 0.105 0.000 1.018 818 K CA -0.070 56.350 56.287 0.222 0.000 0.962 818 K CB 0.832 33.447 32.500 0.192 0.000 0.953 818 K HN 0.763 nan 8.250 nan 0.000 0.475 819 G N 1.370 110.164 108.800 -0.010 0.000 2.425 819 G HA2 0.140 4.100 3.960 -0.001 0.000 0.302 819 G HA3 0.140 4.100 3.960 -0.001 0.000 0.302 819 G C 0.299 175.109 174.900 -0.150 0.000 1.159 819 G CA -0.763 44.200 45.100 -0.229 0.000 0.865 819 G HN 0.685 nan 8.290 nan 0.000 0.515 820 S N 0.242 115.947 115.700 0.008 0.000 2.515 820 S HA 0.107 4.576 4.470 -0.001 0.000 0.231 820 S C 1.045 175.661 174.600 0.027 0.000 0.987 820 S CA 0.566 58.795 58.200 0.047 0.000 0.936 820 S CB -0.070 63.183 63.200 0.089 0.000 0.766 820 S HN 0.406 nan 8.310 nan 0.000 0.528 821 R N 0.807 121.284 120.500 -0.038 0.000 2.836 821 R HA 0.279 4.618 4.340 -0.001 0.000 0.269 821 R C -0.382 175.815 176.300 -0.173 0.000 1.010 821 R CA -0.741 55.340 56.100 -0.032 0.000 0.930 821 R CB 0.765 31.093 30.300 0.047 0.000 1.218 821 R HN 0.456 nan 8.270 nan 0.000 0.473 822 H N -0.936 118.113 119.070 -0.035 0.000 2.836 822 H HA 0.148 4.703 4.556 -0.001 0.000 0.368 822 H C 0.749 176.133 175.328 0.093 0.000 1.164 822 H CA 0.997 57.026 56.048 -0.031 0.000 1.425 822 H CB 0.586 30.307 29.762 -0.068 0.000 1.414 822 H HN 0.785 nan 8.280 nan 0.000 0.614 823 G N 1.328 110.283 108.800 0.257 0.000 2.213 823 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.236 823 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.236 823 G C -0.306 174.827 174.900 0.390 0.000 0.991 823 G CA 0.410 45.712 45.100 0.337 0.000 0.629 823 G HN 1.102 nan 8.290 nan 0.000 0.517 824 Y N -0.874 119.570 120.300 0.241 0.000 2.609 824 Y HA 0.691 5.241 4.550 -0.001 0.000 0.336 824 Y C 0.339 176.164 175.900 -0.124 0.000 1.129 824 Y CA -1.395 56.750 58.100 0.074 0.000 1.040 824 Y CB 0.448 38.920 38.460 0.020 0.000 1.310 824 Y HN 0.793 nan 8.280 nan 0.000 0.460 825 C N 0.279 119.328 119.300 -0.420 0.000 2.803 825 C HA 0.983 5.442 4.460 -0.001 0.000 0.389 825 C C -0.689 174.309 174.990 0.013 0.000 1.433 825 C CA -1.167 57.611 59.018 -0.400 0.000 1.714 825 C CB 1.243 28.462 27.740 -0.869 0.000 2.106 825 C HN 0.823 nan 8.230 nan 0.000 0.480 826 V N 1.388 121.327 119.914 0.040 0.000 2.623 826 V HA 0.461 4.581 4.120 -0.001 0.000 0.304 826 V C -0.516 175.605 176.094 0.045 0.000 1.054 826 V CA -0.227 62.135 62.300 0.103 0.000 0.882 826 V CB 1.380 33.326 31.823 0.205 0.000 1.002 826 V HN 0.893 nan 8.190 nan 0.000 0.424 827 L N 6.659 127.901 121.223 0.031 0.000 2.331 827 L HA 0.629 4.968 4.340 -0.001 0.000 0.278 827 L C -0.435 176.439 176.870 0.008 0.000 1.106 827 L CA 0.519 55.380 54.840 0.034 0.000 0.824 827 L CB 1.252 43.325 42.059 0.023 0.000 1.142 827 L HN 0.468 nan 8.230 nan 0.000 0.443 828 V N 7.048 126.965 119.914 0.006 0.000 2.444 828 V HA 0.463 4.582 4.120 -0.001 0.000 0.294 828 V C 0.019 176.179 176.094 0.110 0.000 1.022 828 V CA -0.446 61.780 62.300 -0.123 0.000 0.850 828 V CB 1.312 32.989 31.823 -0.243 0.000 0.992 828 V HN 0.625 nan 8.190 nan 0.000 0.426 829 I N 4.293 124.939 120.570 0.127 0.000 2.378 829 I HA 0.434 4.604 4.170 -0.001 0.000 0.291 829 I C 0.166 176.452 176.117 0.282 0.000 0.992 829 I CA -0.661 60.790 61.300 0.252 0.000 1.154 829 I CB 1.734 39.895 38.000 0.269 0.000 1.315 829 I HN 0.570 nan 8.210 nan 0.000 0.448 830 K N 5.512 126.070 120.400 0.263 0.000 2.310 830 K HA 0.180 4.499 4.320 -0.001 0.000 0.290 830 K C -0.096 176.511 176.600 0.011 0.000 1.077 830 K CA -0.136 56.179 56.287 0.046 0.000 0.922 830 K CB 0.495 33.064 32.500 0.114 0.000 1.057 830 K HN 0.417 nan 8.250 nan 0.000 0.479 831 F N 2.764 122.441 119.950 -0.454 0.000 2.270 831 F HA 0.212 4.739 4.527 0.000 0.000 0.295 831 F C 0.951 176.458 175.800 -0.487 0.000 1.087 831 F CA 0.441 58.099 58.000 -0.569 0.000 1.365 831 F CB 0.335 38.848 39.000 -0.811 0.000 1.056 831 F HN 0.675 nan 8.300 nan 0.000 0.506 832 A N -1.863 120.817 122.820 -0.235 0.000 2.601 832 A HA 0.457 4.776 4.320 -0.001 0.000 0.291 832 A C 1.044 178.483 177.584 -0.243 0.000 1.075 832 A CA 0.066 52.043 52.037 -0.101 0.000 0.671 832 A CB 0.088 19.155 19.000 0.112 0.000 1.277 832 A HN -0.140 nan 8.150 nan 0.000 0.417 833 S N 0.548 116.201 115.700 -0.079 0.000 2.422 833 S HA -0.245 4.224 4.470 -0.001 0.000 0.241 833 S C 1.028 175.628 174.600 -0.001 0.000 1.076 833 S CA 2.480 60.669 58.200 -0.018 0.000 1.066 833 S CB -0.311 62.921 63.200 0.052 0.000 0.890 833 S HN 0.934 nan 8.310 nan 0.000 0.465 834 D N -0.739 119.631 120.400 -0.050 0.000 2.563 834 D HA 0.175 4.814 4.640 -0.001 0.000 0.237 834 D C -0.514 175.758 176.300 -0.046 0.000 1.282 834 D CA -0.112 53.931 54.000 0.073 0.000 0.816 834 D CB -0.198 40.668 40.800 0.109 0.000 1.066 834 D HN 0.174 nan 8.370 nan 0.000 0.501 835 V N 1.279 120.965 119.914 -0.380 0.000 2.350 835 V HA 0.480 4.599 4.120 -0.001 0.000 0.285 835 V C -0.985 174.719 176.094 -0.649 0.000 1.014 835 V CA -0.612 61.499 62.300 -0.316 0.000 0.831 835 V CB 0.774 32.504 31.823 -0.155 0.000 1.000 835 V HN -0.036 nan 8.190 nan 0.000 0.433 836 F N 3.180 123.119 119.950 -0.018 0.000 2.520 836 F HA 0.670 5.197 4.527 -0.000 0.000 0.322 836 F C -0.043 175.710 175.800 -0.079 0.000 1.103 836 F CA -0.996 56.991 58.000 -0.022 0.000 0.926 836 F CB 2.167 41.214 39.000 0.079 0.000 1.154 836 F HN 0.157 nan 8.300 nan 0.000 0.453 837 V N 3.276 123.151 119.914 -0.066 0.000 2.398 837 V HA 0.313 4.432 4.120 -0.001 0.000 0.286 837 V C -0.447 175.623 176.094 -0.040 0.000 1.026 837 V CA -0.683 61.548 62.300 -0.114 0.000 0.868 837 V CB 1.187 32.770 31.823 -0.399 0.000 0.982 837 V HN 0.663 nan 8.190 nan 0.000 0.443 838 H N 6.192 125.276 119.070 0.024 0.000 2.581 838 H HA 0.498 5.053 4.556 -0.001 0.000 0.308 838 H C -0.648 174.706 175.328 0.042 0.000 1.040 838 H CA -0.357 55.722 56.048 0.053 0.000 1.231 838 H CB 1.463 31.254 29.762 0.049 0.000 1.396 838 H HN 0.472 nan 8.280 nan 0.000 0.467 839 M N 2.986 122.656 119.600 0.116 0.000 2.181 839 M HA 0.200 4.679 4.480 -0.001 0.000 0.323 839 M C 0.076 176.408 176.300 0.055 0.000 1.004 839 M CA -0.658 54.694 55.300 0.087 0.000 0.941 839 M CB 2.360 35.024 32.600 0.108 0.000 1.579 839 M HN 0.339 nan 8.290 nan 0.000 0.427 840 K N 3.659 124.071 120.400 0.020 0.000 2.472 840 K HA 0.215 4.534 4.320 -0.001 0.000 0.280 840 K C -1.182 175.410 176.600 -0.012 0.000 1.028 840 K CA 0.514 56.789 56.287 -0.020 0.000 1.045 840 K CB 0.341 32.732 32.500 -0.181 0.000 0.902 840 K HN 0.633 nan 8.250 nan 0.000 0.478 841 I N 4.986 125.569 120.570 0.022 0.000 2.382 841 I HA 0.144 4.313 4.170 -0.001 0.000 0.285 841 I C -0.081 176.079 176.117 0.072 0.000 1.007 841 I CA -0.559 60.742 61.300 0.002 0.000 1.142 841 I CB 1.564 39.514 38.000 -0.083 0.000 1.289 841 I HN 0.590 nan 8.210 nan 0.000 0.453 842 E N 5.810 126.040 120.200 0.051 0.000 2.283 842 E HA 0.198 4.547 4.350 -0.001 0.000 0.278 842 E C -0.554 175.953 176.600 -0.154 0.000 1.027 842 E CA -0.412 55.976 56.400 -0.020 0.000 0.843 842 E CB 1.861 31.491 29.700 -0.116 0.000 1.062 842 E HN 0.489 nan 8.360 nan 0.000 0.401 843 E N 2.972 123.110 120.200 -0.104 0.000 2.134 843 E HA 0.198 4.547 4.350 -0.001 0.000 0.278 843 E C -0.991 175.420 176.600 -0.314 0.000 0.959 843 E CA -0.228 55.999 56.400 -0.288 0.000 0.783 843 E CB 0.682 30.438 29.700 0.094 0.000 1.095 843 E HN 0.486 nan 8.360 nan 0.000 0.399 844 H N 1.485 120.457 119.070 -0.162 0.000 2.858 844 H HA 0.191 4.746 4.556 -0.001 0.000 0.318 844 H C 0.986 176.257 175.328 -0.096 0.000 1.419 844 H CA -0.733 55.284 56.048 -0.053 0.000 1.373 844 H CB 1.432 31.207 29.762 0.022 0.000 1.915 844 H HN 0.502 nan 8.280 nan 0.000 0.704 845 S N -0.423 115.353 115.700 0.127 0.000 2.370 845 S HA -0.196 4.273 4.470 -0.001 0.000 0.226 845 S C 1.220 175.821 174.600 0.003 0.000 1.033 845 S CA 2.231 60.459 58.200 0.047 0.000 1.011 845 S CB -0.086 63.150 63.200 0.058 0.000 0.852 845 S HN 0.638 nan 8.310 nan 0.000 0.457 846 E N -2.028 118.194 120.200 0.038 0.000 2.406 846 E HA 0.180 4.529 4.350 -0.001 0.000 0.204 846 E C -0.110 176.370 176.600 -0.200 0.000 0.820 846 E CA -0.100 56.252 56.400 -0.080 0.000 1.136 846 E CB 0.383 30.026 29.700 -0.096 0.000 1.129 846 E HN 0.518 nan 8.360 nan 0.000 0.530 847 H N -1.120 117.943 119.070 -0.011 0.000 2.499 847 H HA 0.319 4.875 4.556 -0.001 0.000 0.352 847 H C -0.936 174.263 175.328 -0.215 0.000 1.237 847 H CA -0.073 55.945 56.048 -0.050 0.000 1.343 847 H CB 0.488 30.203 29.762 -0.078 0.000 1.578 847 H HN -0.036 nan 8.280 nan 0.000 0.577 848 Y N -0.697 119.657 120.300 0.091 0.000 2.567 848 Y HA 0.457 5.006 4.550 -0.001 0.000 0.333 848 Y C 0.330 176.300 175.900 0.116 0.000 1.106 848 Y CA -0.855 57.269 58.100 0.040 0.000 1.157 848 Y CB 1.843 40.320 38.460 0.028 0.000 1.277 848 Y HN 0.675 nan 8.280 nan 0.000 0.490 849 T N -1.554 113.133 114.554 0.221 0.000 2.876 849 T HA 0.653 5.002 4.350 -0.001 0.000 0.289 849 T C -1.238 173.595 174.700 0.222 0.000 1.014 849 T CA -0.779 61.484 62.100 0.271 0.000 0.986 849 T CB 1.303 70.315 68.868 0.240 0.000 1.021 849 T HN 0.814 nan 8.240 nan 0.000 0.458 850 C N 2.235 121.708 119.300 0.288 0.000 2.701 850 C HA 0.643 5.102 4.460 -0.001 0.000 0.336 850 C C 0.377 175.347 174.990 -0.033 0.000 1.123 850 C CA -0.123 58.915 59.018 0.034 0.000 1.326 850 C CB 0.474 28.054 27.740 -0.266 0.000 1.833 850 C HN 1.295 nan 8.230 nan 0.000 0.473 851 S N 5.292 120.945 115.700 -0.077 0.000 3.410 851 S HA -0.195 4.274 4.470 -0.001 0.000 0.369 851 S C 0.680 175.284 174.600 0.008 0.000 0.961 851 S CA 1.331 59.514 58.200 -0.028 0.000 1.248 851 S CB -1.147 62.043 63.200 -0.017 0.000 0.914 851 S HN 1.049 nan 8.310 nan 0.000 0.497 852 N N -2.020 116.693 118.700 0.022 0.000 2.900 852 N HA -0.164 4.575 4.740 -0.001 0.000 0.240 852 N C -0.091 175.414 175.510 -0.007 0.000 0.953 852 N CA 1.706 54.766 53.050 0.018 0.000 0.950 852 N CB -0.452 38.043 38.487 0.014 0.000 1.102 852 N HN 0.535 nan 8.380 nan 0.000 0.593 853 K N 0.865 121.246 120.400 -0.032 0.000 2.123 853 K HA 0.308 4.627 4.320 -0.001 0.000 0.248 853 K C -0.087 176.324 176.600 -0.314 0.000 0.969 853 K CA -0.331 55.836 56.287 -0.199 0.000 0.882 853 K CB 1.536 33.880 32.500 -0.262 0.000 1.080 853 K HN 0.203 nan 8.250 nan 0.000 0.441 854 H N 1.654 120.334 119.070 -0.650 0.000 2.469 854 H HA 0.421 4.976 4.556 -0.001 0.000 0.342 854 H C -1.343 173.506 175.328 -0.799 0.000 1.115 854 H CA -0.484 55.286 56.048 -0.462 0.000 1.204 854 H CB 0.666 30.273 29.762 -0.257 0.000 1.492 854 H HN 0.306 nan 8.280 nan 0.000 0.499 855 F N 2.516 122.274 119.950 -0.320 0.000 2.556 855 F HA 0.183 4.709 4.527 -0.002 0.000 0.314 855 F C 1.286 177.046 175.800 -0.066 0.000 1.106 855 F CA -0.846 57.082 58.000 -0.121 0.000 0.911 855 F CB 1.853 40.828 39.000 -0.041 0.000 1.190 855 F HN 0.503 nan 8.300 nan 0.000 0.448 856 E N 1.202 121.522 120.200 0.201 0.000 2.118 856 E HA -0.118 4.232 4.350 -0.001 0.000 0.195 856 E C -0.163 176.513 176.600 0.127 0.000 0.992 856 E CA 1.532 57.998 56.400 0.110 0.000 0.804 856 E CB -0.339 29.422 29.700 0.101 0.000 0.741 856 E HN 0.834 nan 8.360 nan 0.000 0.458 857 D N -2.710 117.803 120.400 0.189 0.000 2.713 857 D HA 0.213 4.852 4.640 -0.001 0.000 0.306 857 D C 0.656 176.835 176.300 -0.202 0.000 1.299 857 D CA -0.718 53.354 54.000 0.119 0.000 0.823 857 D CB -0.081 40.767 40.800 0.079 0.000 1.353 857 D HN -0.182 nan 8.370 nan 0.000 0.447 858 I N 0.028 120.278 120.570 -0.533 0.000 2.226 858 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 858 I C 1.171 177.069 176.117 -0.366 0.000 1.100 858 I CA 1.319 62.228 61.300 -0.651 0.000 1.374 858 I CB -0.185 37.269 38.000 -0.909 0.000 1.057 858 I HN 0.374 nan 8.210 nan 0.000 0.413 859 D N 0.541 120.836 120.400 -0.174 0.000 2.133 859 D HA -0.275 4.364 4.640 -0.001 0.000 0.192 859 D C 2.023 178.302 176.300 -0.034 0.000 1.001 859 D CA 1.363 55.351 54.000 -0.019 0.000 0.844 859 D CB -0.231 40.611 40.800 0.071 0.000 0.944 859 D HN 0.389 nan 8.370 nan 0.000 0.447 860 E N 0.132 120.326 120.200 -0.011 0.000 2.110 860 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 860 E C 2.094 178.671 176.600 -0.039 0.000 0.988 860 E CA 0.652 57.093 56.400 0.067 0.000 0.804 860 E CB 0.155 29.974 29.700 0.198 0.000 0.745 860 E HN 0.034 nan 8.360 nan 0.000 0.458 861 V N 1.087 120.791 119.914 -0.350 0.000 2.282 861 V HA -0.306 3.813 4.120 -0.001 0.000 0.249 861 V C 2.312 178.197 176.094 -0.349 0.000 1.057 861 V CA 1.879 63.707 62.300 -0.787 0.000 1.032 861 V CB -0.415 30.927 31.823 -0.802 0.000 0.645 861 V HN 0.313 nan 8.190 nan 0.000 0.447 862 I N 0.733 121.158 120.570 -0.241 0.000 2.179 862 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 862 I C 2.643 178.686 176.117 -0.124 0.000 1.088 862 I CA 1.924 63.103 61.300 -0.201 0.000 1.357 862 I CB -0.445 37.488 38.000 -0.112 0.000 1.051 862 I HN 0.449 nan 8.210 nan 0.000 0.409 863 S N -0.207 115.467 115.700 -0.043 0.000 2.357 863 S HA -0.069 4.401 4.470 -0.001 0.000 0.221 863 S C 1.970 176.586 174.600 0.027 0.000 1.031 863 S CA 0.884 59.084 58.200 -0.001 0.000 0.982 863 S CB -0.865 62.355 63.200 0.032 0.000 0.853 863 S HN 0.215 nan 8.310 nan 0.000 0.458 864 V N -0.134 119.833 119.914 0.089 0.000 2.548 864 V HA -0.001 4.119 4.120 -0.001 0.000 0.249 864 V C 2.000 178.223 176.094 0.215 0.000 1.055 864 V CA 1.661 64.071 62.300 0.184 0.000 1.065 864 V CB -0.597 31.428 31.823 0.336 0.000 0.681 864 V HN 0.627 nan 8.190 nan 0.000 0.462 865 Y N -1.040 119.238 120.300 -0.037 0.000 2.678 865 Y HA 0.143 4.693 4.550 -0.000 0.000 0.274 865 Y C 2.084 177.906 175.900 -0.130 0.000 1.114 865 Y CA 1.003 59.066 58.100 -0.062 0.000 1.274 865 Y CB 0.282 38.650 38.460 -0.153 0.000 1.438 865 Y HN -0.066 nan 8.280 nan 0.000 0.493 866 V N 1.465 121.235 119.914 -0.239 0.000 2.283 866 V HA -0.202 3.918 4.120 -0.001 0.000 0.243 866 V C 2.289 178.181 176.094 -0.336 0.000 1.039 866 V CA 2.103 64.160 62.300 -0.405 0.000 1.016 866 V CB -0.645 30.802 31.823 -0.627 0.000 0.650 866 V HN 0.265 nan 8.190 nan 0.000 0.449 867 R N 0.362 120.720 120.500 -0.238 0.000 2.096 867 R HA -0.160 4.179 4.340 -0.001 0.000 0.240 867 R C 0.097 176.319 176.300 -0.130 0.000 1.139 867 R CA 2.147 58.160 56.100 -0.145 0.000 0.952 867 R CB -1.835 28.422 30.300 -0.071 0.000 0.854 867 R HN 0.484 nan 8.270 nan 0.000 0.436 868 P HA -0.086 nan 4.420 nan 0.000 0.219 868 P C 1.254 178.465 177.300 -0.150 0.000 1.150 868 P CA 1.112 64.146 63.100 -0.110 0.000 0.814 868 P CB -0.084 31.567 31.700 -0.082 0.000 0.787 869 I N -0.910 119.527 120.570 -0.222 0.000 2.163 869 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 869 I C 2.279 178.261 176.117 -0.225 0.000 1.085 869 I CA 1.539 62.697 61.300 -0.237 0.000 1.347 869 I CB -0.733 37.093 38.000 -0.291 0.000 1.044 869 I HN -0.110 nan 8.210 nan 0.000 0.408 870 L N -0.076 121.028 121.223 -0.198 0.000 2.083 870 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 870 L C 2.740 179.529 176.870 -0.133 0.000 1.083 870 L CA 1.309 56.053 54.840 -0.160 0.000 0.752 870 L CB -0.649 41.355 42.059 -0.092 0.000 0.899 870 L HN 0.173 nan 8.230 nan 0.000 0.433 871 R N -0.100 120.333 120.500 -0.110 0.000 2.073 871 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 871 R C 2.236 178.477 176.300 -0.098 0.000 1.134 871 R CA 1.549 57.597 56.100 -0.086 0.000 0.952 871 R CB -0.386 29.875 30.300 -0.065 0.000 0.850 871 R HN 0.297 nan 8.270 nan 0.000 0.433 872 N N 0.932 119.564 118.700 -0.112 0.000 2.036 872 N HA -0.158 4.581 4.740 -0.001 0.000 0.195 872 N C 1.723 177.148 175.510 -0.140 0.000 1.037 872 N CA 1.432 54.414 53.050 -0.113 0.000 0.855 872 N CB -0.280 38.142 38.487 -0.107 0.000 1.033 872 N HN 0.116 nan 8.380 nan 0.000 0.423 873 L N 0.745 121.847 121.223 -0.200 0.000 2.043 873 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 873 L C 2.494 179.261 176.870 -0.172 0.000 1.075 873 L CA 1.419 56.128 54.840 -0.218 0.000 0.752 873 L CB -0.489 41.338 42.059 -0.385 0.000 0.891 873 L HN 0.309 nan 8.230 nan 0.000 0.432 874 K N 0.003 120.313 120.400 -0.150 0.000 2.032 874 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 874 K C 2.188 178.707 176.600 -0.134 0.000 1.048 874 K CA 1.960 58.171 56.287 -0.126 0.000 0.927 874 K CB -0.025 32.422 32.500 -0.089 0.000 0.712 874 K HN 0.160 nan 8.250 nan 0.000 0.441 875 S N 1.064 116.693 115.700 -0.119 0.000 2.356 875 S HA -0.117 4.352 4.470 -0.001 0.000 0.223 875 S C 1.942 176.458 174.600 -0.139 0.000 1.032 875 S CA 1.430 59.569 58.200 -0.101 0.000 1.005 875 S CB -0.294 62.857 63.200 -0.081 0.000 0.867 875 S HN 0.280 nan 8.310 nan 0.000 0.449 876 I N 1.613 122.063 120.570 -0.200 0.000 2.118 876 I HA -0.264 3.905 4.170 -0.001 0.000 0.241 876 I C 2.194 178.029 176.117 -0.469 0.000 1.070 876 I CA 1.421 62.544 61.300 -0.295 0.000 1.327 876 I CB -0.252 37.590 38.000 -0.262 0.000 1.034 876 I HN 0.234 nan 8.210 nan 0.000 0.405 877 K N 0.553 120.583 120.400 -0.615 0.000 2.432 877 K HA 0.046 4.365 4.320 -0.001 0.000 0.196 877 K C 1.984 178.388 176.600 -0.327 0.000 1.038 877 K CA 0.933 56.685 56.287 -0.891 0.000 0.986 877 K CB -0.036 32.076 32.500 -0.647 0.000 0.782 877 K HN 0.308 nan 8.250 nan 0.000 0.485 878 A N 1.087 123.793 122.820 -0.190 0.000 2.016 878 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 878 A C 0.834 178.391 177.584 -0.045 0.000 1.162 878 A CA 0.353 52.336 52.037 -0.090 0.000 0.662 878 A CB -0.475 18.481 19.000 -0.072 0.000 0.812 878 A HN 0.287 nan 8.150 nan 0.000 0.450 879 H N -0.076 118.926 119.070 -0.114 0.000 3.001 879 H HA 0.197 4.753 4.556 0.000 0.000 0.334 879 H C 1.645 176.956 175.328 -0.028 0.000 1.034 879 H CA 0.315 56.323 56.048 -0.067 0.000 1.420 879 H CB 0.937 30.641 29.762 -0.098 0.000 1.405 879 H HN 0.247 nan 8.280 nan 0.000 0.593 880 A N 5.858 128.402 122.820 -0.459 0.000 1.940 880 A HA -0.220 4.099 4.320 -0.001 0.000 0.221 880 A C 2.043 179.575 177.584 -0.088 0.000 1.190 880 A CA 1.700 53.574 52.037 -0.271 0.000 0.647 880 A CB -0.123 18.693 19.000 -0.306 0.000 0.821 880 A HN 0.688 nan 8.150 nan 0.000 0.457 881 K N -1.749 118.794 120.400 0.239 0.000 2.404 881 K HA 0.089 4.408 4.320 -0.001 0.000 0.194 881 K C -0.171 176.704 176.600 0.459 0.000 1.023 881 K CA -0.207 56.336 56.287 0.428 0.000 1.094 881 K CB -0.130 32.828 32.500 0.763 0.000 0.841 881 K HN 0.618 nan 8.250 nan 0.000 0.523 882 Y N 0.744 121.125 120.300 0.135 0.000 2.377 882 Y HA 0.161 4.710 4.550 -0.002 0.000 0.330 882 Y C -0.436 175.341 175.900 -0.204 0.000 1.108 882 Y CA -0.340 57.807 58.100 0.078 0.000 1.308 882 Y CB 0.276 38.731 38.460 -0.007 0.000 1.216 882 Y HN -0.200 nan 8.280 nan 0.000 0.518 883 F N 3.870 123.533 119.950 -0.479 0.000 2.561 883 F HA 0.357 4.884 4.527 0.001 0.000 0.321 883 F C 0.926 176.314 175.800 -0.687 0.000 1.065 883 F CA -0.830 56.941 58.000 -0.381 0.000 0.934 883 F CB 1.616 40.532 39.000 -0.140 0.000 1.215 883 F HN 0.490 nan 8.300 nan 0.000 0.471 884 N N -0.389 118.291 118.700 -0.035 0.000 2.354 884 N HA -0.041 4.698 4.740 -0.001 0.000 0.179 884 N C -0.276 175.280 175.510 0.076 0.000 1.021 884 N CA 0.632 53.733 53.050 0.085 0.000 0.887 884 N CB 0.228 38.824 38.487 0.181 0.000 0.974 884 N HN 0.472 nan 8.380 nan 0.000 0.437 885 S N -0.995 114.715 115.700 0.017 0.000 2.549 885 S HA 0.399 4.868 4.470 -0.001 0.000 0.280 885 S C -2.217 172.188 174.600 -0.325 0.000 1.109 885 S CA -1.648 56.504 58.200 -0.080 0.000 0.905 885 S CB 2.096 65.266 63.200 -0.049 0.000 1.081 885 S HN -0.246 nan 8.310 nan 0.000 0.477 886 P HA -0.221 nan 4.420 nan 0.000 0.215 886 P C 1.320 178.299 177.300 -0.536 0.000 1.163 886 P CA 1.580 64.057 63.100 -1.038 0.000 0.894 886 P CB -0.033 31.271 31.700 -0.660 0.000 0.791 887 E N -0.724 119.292 120.200 -0.307 0.000 2.147 887 E HA -0.228 4.121 4.350 -0.001 0.000 0.199 887 E C 1.144 177.621 176.600 -0.204 0.000 1.005 887 E CA 1.362 57.642 56.400 -0.199 0.000 0.810 887 E CB -0.202 29.426 29.700 -0.120 0.000 0.736 887 E HN 0.172 nan 8.360 nan 0.000 0.460 888 D N -1.429 118.839 120.400 -0.219 0.000 2.389 888 D HA 0.095 4.734 4.640 -0.001 0.000 0.206 888 D C 1.078 177.119 176.300 -0.432 0.000 1.055 888 D CA 0.510 54.391 54.000 -0.198 0.000 0.856 888 D CB 0.486 41.256 40.800 -0.050 0.000 0.957 888 D HN 0.169 nan 8.370 nan 0.000 0.509 889 A N 0.819 123.296 122.820 -0.572 0.000 2.238 889 A HA -0.047 4.272 4.320 -0.001 0.000 0.208 889 A C 1.895 179.153 177.584 -0.544 0.000 1.177 889 A CA 0.399 51.903 52.037 -0.889 0.000 0.804 889 A CB -0.267 18.428 19.000 -0.508 0.000 0.823 889 A HN 0.179 nan 8.150 nan 0.000 0.482 890 E N 0.901 120.866 120.200 -0.391 0.000 2.047 890 E HA -0.251 4.098 4.350 -0.001 0.000 0.191 890 E C 1.933 178.406 176.600 -0.212 0.000 0.987 890 E CA 1.473 57.721 56.400 -0.253 0.000 0.799 890 E CB -0.218 29.364 29.700 -0.197 0.000 0.752 890 E HN 0.611 nan 8.360 nan 0.000 0.449 891 K N 0.333 120.599 120.400 -0.223 0.000 2.020 891 K HA -0.221 4.098 4.320 -0.001 0.000 0.212 891 K C 2.372 178.892 176.600 -0.133 0.000 1.050 891 K CA 1.633 57.831 56.287 -0.148 0.000 0.929 891 K CB -0.293 32.136 32.500 -0.119 0.000 0.714 891 K HN 0.191 nan 8.250 nan 0.000 0.443 892 L N 1.489 122.587 121.223 -0.209 0.000 2.012 892 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 892 L C 2.133 178.961 176.870 -0.069 0.000 1.073 892 L CA 1.485 56.249 54.840 -0.126 0.000 0.748 892 L CB -0.329 41.631 42.059 -0.164 0.000 0.891 892 L HN 0.268 nan 8.230 nan 0.000 0.431 893 L N -1.436 119.721 121.223 -0.109 0.000 2.261 893 L HA -0.185 4.154 4.340 -0.001 0.000 0.216 893 L C 2.152 179.012 176.870 -0.015 0.000 1.114 893 L CA 1.032 55.840 54.840 -0.055 0.000 0.777 893 L CB -0.444 41.557 42.059 -0.097 0.000 0.910 893 L HN 0.201 nan 8.230 nan 0.000 0.440 894 S N -1.215 114.469 115.700 -0.027 0.000 2.524 894 S HA -0.038 4.431 4.470 -0.001 0.000 0.216 894 S C 1.939 176.570 174.600 0.052 0.000 0.987 894 S CA 0.748 58.949 58.200 0.001 0.000 0.909 894 S CB 0.127 63.309 63.200 -0.031 0.000 0.781 894 S HN 0.556 nan 8.310 nan 0.000 0.521 895 S N 1.028 116.760 115.700 0.054 0.000 2.607 895 S HA 0.117 4.587 4.470 -0.001 0.000 0.224 895 S C 0.403 175.058 174.600 0.091 0.000 0.969 895 S CA -0.474 57.758 58.200 0.054 0.000 0.927 895 S CB -0.802 62.414 63.200 0.026 0.000 0.772 895 S HN 0.425 nan 8.310 nan 0.000 0.533 896 F N 3.049 122.989 119.950 -0.017 0.000 2.593 896 F HA 0.090 4.616 4.527 -0.001 0.000 0.393 896 F C 0.592 176.390 175.800 -0.003 0.000 1.037 896 F CA 0.122 58.120 58.000 -0.004 0.000 1.195 896 F CB 0.391 39.387 39.000 -0.007 0.000 1.034 896 F HN -0.006 nan 8.300 nan 0.000 0.552 897 D N 3.497 123.565 120.400 -0.554 0.000 2.262 897 D HA 0.163 4.803 4.640 -0.001 0.000 0.212 897 D C 1.850 177.792 176.300 -0.595 0.000 0.964 897 D CA 1.357 55.110 54.000 -0.412 0.000 0.875 897 D CB 0.255 40.885 40.800 -0.283 0.000 0.996 897 D HN 0.845 nan 8.370 nan 0.000 0.497 898 G N -0.132 107.910 108.800 -1.263 0.000 2.218 898 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 898 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 898 G C 1.313 175.967 174.900 -0.411 0.000 0.994 898 G CA 0.856 45.530 45.100 -0.710 0.000 0.637 898 G HN 0.372 nan 8.290 nan 0.000 0.505 899 S N -0.003 115.461 115.700 -0.393 0.000 2.414 899 S HA 0.314 4.783 4.470 -0.001 0.000 0.227 899 S C 0.853 175.378 174.600 -0.127 0.000 1.022 899 S CA 1.649 59.733 58.200 -0.195 0.000 0.958 899 S CB -0.019 63.090 63.200 -0.150 0.000 0.797 899 S HN 1.459 nan 8.310 nan 0.000 0.493 900 K N -0.652 119.660 120.400 -0.147 0.000 2.579 900 K HA 0.602 4.922 4.320 -0.001 0.000 0.284 900 K C -1.606 175.060 176.600 0.109 0.000 0.990 900 K CA -1.087 55.201 56.287 0.001 0.000 0.880 900 K CB 1.310 33.829 32.500 0.032 0.000 1.488 900 K HN -0.119 nan 8.250 nan 0.000 0.425 901 V N 1.838 121.879 119.914 0.213 0.000 2.521 901 V HA 0.137 4.256 4.120 -0.001 0.000 0.286 901 V C -0.222 176.095 176.094 0.373 0.000 1.034 901 V CA -0.434 62.066 62.300 0.334 0.000 1.045 901 V CB 0.948 32.936 31.823 0.274 0.000 0.974 901 V HN 0.482 nan 8.190 nan 0.000 0.480 902 V N 6.891 127.037 119.914 0.386 0.000 2.427 902 V HA 0.585 4.704 4.120 -0.001 0.000 0.286 902 V C -0.526 175.751 176.094 0.305 0.000 1.034 902 V CA -0.519 61.944 62.300 0.272 0.000 0.893 902 V CB 1.108 33.067 31.823 0.226 0.000 0.982 902 V HN 0.878 nan 8.190 nan 0.000 0.452 903 Y N 2.466 122.854 120.300 0.146 0.000 2.562 903 Y HA 0.955 5.503 4.550 -0.003 0.000 0.345 903 Y C -0.450 175.525 175.900 0.124 0.000 1.045 903 Y CA -1.135 57.009 58.100 0.074 0.000 1.028 903 Y CB 1.758 40.314 38.460 0.160 0.000 1.297 903 Y HN 0.758 nan 8.280 nan 0.000 0.463 904 A N 1.848 124.740 122.820 0.120 0.000 2.566 904 A HA 0.871 5.190 4.320 -0.001 0.000 0.292 904 A C -2.260 175.368 177.584 0.074 0.000 1.112 904 A CA -0.860 51.323 52.037 0.244 0.000 0.707 904 A CB 1.293 20.428 19.000 0.226 0.000 1.302 904 A HN 0.640 nan 8.150 nan 0.000 0.409 905 F N 0.287 120.478 119.950 0.402 0.000 2.540 905 F HA 0.709 5.235 4.527 -0.001 0.000 0.317 905 F C -0.454 175.398 175.800 0.088 0.000 1.104 905 F CA -0.201 57.916 58.000 0.195 0.000 0.913 905 F CB 2.143 41.260 39.000 0.196 0.000 1.170 905 F HN 0.657 nan 8.300 nan 0.000 0.450 906 Y N -0.585 119.774 120.300 0.098 0.000 2.581 906 Y HA 0.647 5.196 4.550 -0.002 0.000 0.337 906 Y C -1.524 174.390 175.900 0.024 0.000 1.108 906 Y CA -2.439 55.588 58.100 -0.122 0.000 1.033 906 Y CB 0.666 39.096 38.460 -0.051 0.000 1.318 906 Y HN 0.408 nan 8.280 nan 0.000 0.459 907 F N 1.585 121.772 119.950 0.395 0.000 2.471 907 F HA 0.315 4.842 4.527 -0.001 0.000 0.353 907 F C 1.158 177.150 175.800 0.320 0.000 1.113 907 F CA 0.011 58.221 58.000 0.351 0.000 1.262 907 F CB 1.179 40.403 39.000 0.373 0.000 1.146 907 F HN 0.630 nan 8.300 nan 0.000 0.578 908 S N 2.190 118.159 115.700 0.448 0.000 2.548 908 S HA 0.226 4.695 4.470 -0.001 0.000 0.277 908 S C 0.977 175.709 174.600 0.220 0.000 1.315 908 S CA -0.677 57.709 58.200 0.309 0.000 1.050 908 S CB 0.719 64.005 63.200 0.143 0.000 0.918 908 S HN 0.605 nan 8.310 nan 0.000 0.497 909 R N 3.063 123.670 120.500 0.178 0.000 2.189 909 R HA 0.258 4.597 4.340 -0.001 0.000 0.203 909 R C 2.010 178.291 176.300 -0.032 0.000 1.012 909 R CA 0.927 57.075 56.100 0.080 0.000 1.015 909 R CB -0.063 30.290 30.300 0.089 0.000 0.938 909 R HN 0.618 nan 8.270 nan 0.000 0.472 910 K N -0.609 119.746 120.400 -0.075 0.000 2.148 910 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 910 K C -0.190 175.953 176.600 -0.762 0.000 1.050 910 K CA 1.138 57.197 56.287 -0.380 0.000 0.942 910 K CB 0.183 32.493 32.500 -0.316 0.000 0.724 910 K HN 0.181 nan 8.250 nan 0.000 0.446 911 Y N 0.545 120.786 120.300 -0.098 0.000 2.662 911 Y HA 0.283 4.832 4.550 -0.002 0.000 0.358 911 Y C -2.622 173.190 175.900 -0.146 0.000 1.041 911 Y CA -2.983 55.018 58.100 -0.165 0.000 1.184 911 Y CB 0.769 39.035 38.460 -0.323 0.000 1.114 911 Y HN -0.105 nan 8.280 nan 0.000 0.650 912 P HA 0.113 nan 4.420 nan 0.000 0.262 912 P C 1.041 178.197 177.300 -0.240 0.000 1.182 912 P CA 1.591 64.608 63.100 -0.137 0.000 0.761 912 P CB 0.840 32.471 31.700 -0.114 0.000 0.795 913 G N 1.894 110.443 108.800 -0.418 0.000 2.259 913 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.217 913 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.217 913 G C -0.042 174.905 174.900 0.079 0.000 1.001 913 G CA -0.405 44.468 45.100 -0.378 0.000 0.627 913 G HN 0.466 nan 8.290 nan 0.000 0.501 914 K N 0.463 120.918 120.400 0.091 0.000 2.172 914 K HA 0.643 4.962 4.320 -0.001 0.000 0.276 914 K C -0.373 176.437 176.600 0.350 0.000 1.013 914 K CA -0.810 55.567 56.287 0.150 0.000 0.913 914 K CB 2.282 34.704 32.500 -0.131 0.000 1.055 914 K HN 0.318 nan 8.250 nan 0.000 0.461 915 L N 1.894 123.327 121.223 0.350 0.000 2.276 915 L HA 0.236 4.576 4.340 -0.001 0.000 0.286 915 L C -0.411 176.605 176.870 0.245 0.000 1.061 915 L CA 0.255 55.265 54.840 0.283 0.000 0.807 915 L CB 1.149 43.312 42.059 0.174 0.000 1.177 915 L HN 0.501 nan 8.230 nan 0.000 0.429 916 T N 6.086 120.707 114.554 0.111 0.000 2.761 916 T HA 0.230 4.580 4.350 -0.001 0.000 0.296 916 T C -0.551 174.065 174.700 -0.141 0.000 0.934 916 T CA 0.179 62.262 62.100 -0.029 0.000 1.091 916 T CB -0.073 68.575 68.868 -0.366 0.000 0.896 916 T HN 0.366 nan 8.240 nan 0.000 0.515 917 F N 4.235 124.091 119.950 -0.156 0.000 2.371 917 F HA 0.621 5.147 4.527 -0.001 0.000 0.363 917 F C -0.104 175.607 175.800 -0.149 0.000 1.122 917 F CA -1.811 56.005 58.000 -0.307 0.000 1.129 917 F CB -0.109 38.825 39.000 -0.110 0.000 1.173 917 F HN 0.587 nan 8.300 nan 0.000 0.489 918 A N 7.249 129.689 122.820 -0.635 0.000 2.304 918 A HA 0.692 5.012 4.320 -0.001 0.000 0.323 918 A C -1.762 175.533 177.584 -0.480 0.000 1.195 918 A CA -0.487 51.280 52.037 -0.450 0.000 0.826 918 A CB 0.350 19.290 19.000 -0.099 0.000 1.184 918 A HN 0.907 nan 8.150 nan 0.000 0.496 919 Y N 0.344 120.309 120.300 -0.559 0.000 2.534 919 Y HA 0.762 5.312 4.550 -0.000 0.000 0.345 919 Y C -0.981 174.797 175.900 -0.203 0.000 1.031 919 Y CA -1.480 56.402 58.100 -0.364 0.000 1.022 919 Y CB 1.587 39.773 38.460 -0.456 0.000 1.292 919 Y HN 0.466 nan 8.280 nan 0.000 0.459 920 N N 2.215 120.916 118.700 0.001 0.000 2.483 920 N HA 0.239 4.978 4.740 -0.001 0.000 0.267 920 N C -0.988 174.492 175.510 -0.051 0.000 0.998 920 N CA -0.676 52.274 53.050 -0.168 0.000 0.918 920 N CB 0.835 39.200 38.487 -0.203 0.000 1.215 920 N HN 0.881 nan 8.380 nan 0.000 0.500 921 N N 2.615 121.222 118.700 -0.155 0.000 2.197 921 N HA 0.282 5.021 4.740 -0.001 0.000 0.228 921 N C 0.848 176.269 175.510 -0.150 0.000 1.212 921 N CA 0.290 53.379 53.050 0.065 0.000 0.883 921 N CB 0.709 39.302 38.487 0.176 0.000 1.107 921 N HN 0.612 nan 8.380 nan 0.000 0.519 922 G N -0.022 108.360 108.800 -0.697 0.000 4.025 922 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.195 922 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.195 922 G C -0.565 174.072 174.900 -0.437 0.000 1.546 922 G CA 0.098 44.915 45.100 -0.471 0.000 1.007 922 G HN 0.634 nan 8.290 nan 0.000 0.388 923 S N 0.630 116.132 115.700 -0.329 0.000 2.503 923 S HA 0.756 5.226 4.470 -0.001 0.000 0.301 923 S C -0.163 174.227 174.600 -0.350 0.000 1.087 923 S CA -0.749 57.274 58.200 -0.294 0.000 1.042 923 S CB 2.141 65.219 63.200 -0.203 0.000 1.043 923 S HN 0.644 nan 8.310 nan 0.000 0.489 924 I N 3.059 123.439 120.570 -0.316 0.000 2.494 924 I HA 0.145 4.314 4.170 -0.001 0.000 0.289 924 I C -0.155 175.734 176.117 -0.380 0.000 1.106 924 I CA 0.018 61.116 61.300 -0.337 0.000 1.369 924 I CB -0.346 37.515 38.000 -0.232 0.000 1.410 924 I HN 0.399 nan 8.210 nan 0.000 0.523 925 L N 6.354 127.205 121.223 -0.620 0.000 2.331 925 L HA 0.666 5.006 4.340 -0.001 0.000 0.268 925 L C -0.173 176.375 176.870 -0.537 0.000 1.015 925 L CA -0.867 53.607 54.840 -0.610 0.000 0.807 925 L CB 1.400 42.980 42.059 -0.799 0.000 1.293 925 L HN 0.539 nan 8.230 nan 0.000 0.451 926 E N 0.066 120.081 120.200 -0.308 0.000 2.356 926 E HA 0.492 4.841 4.350 -0.001 0.000 0.275 926 E C -1.574 174.950 176.600 -0.126 0.000 0.904 926 E CA -0.681 55.589 56.400 -0.216 0.000 0.757 926 E CB 3.025 32.605 29.700 -0.200 0.000 1.232 926 E HN 0.500 nan 8.360 nan 0.000 0.442 927 E N 1.115 121.309 120.200 -0.009 0.000 2.356 927 E HA 0.339 4.688 4.350 -0.001 0.000 0.275 927 E C -1.468 175.223 176.600 0.153 0.000 0.904 927 E CA -0.851 55.614 56.400 0.108 0.000 0.757 927 E CB 1.776 31.779 29.700 0.506 0.000 1.232 927 E HN 0.294 nan 8.360 nan 0.000 0.442 928 Y N 0.982 121.397 120.300 0.192 0.000 2.330 928 Y HA 0.443 4.992 4.550 -0.002 0.000 0.336 928 Y C 0.127 176.129 175.900 0.171 0.000 1.036 928 Y CA -0.790 57.396 58.100 0.144 0.000 1.125 928 Y CB 0.765 39.264 38.460 0.066 0.000 1.194 928 Y HN 0.316 nan 8.280 nan 0.000 0.469 929 I N 2.389 123.150 120.570 0.318 0.000 2.441 929 I HA 0.477 4.646 4.170 -0.001 0.000 0.295 929 I C 0.716 176.941 176.117 0.179 0.000 0.994 929 I CA -0.877 60.542 61.300 0.198 0.000 1.144 929 I CB 1.808 39.810 38.000 0.003 0.000 1.314 929 I HN 0.736 nan 8.210 nan 0.000 0.445 930 G N 4.868 113.760 108.800 0.153 0.000 2.432 930 G HA2 0.455 4.414 3.960 -0.001 0.000 0.257 930 G HA3 0.455 4.414 3.960 -0.001 0.000 0.257 930 G C -0.561 174.431 174.900 0.153 0.000 1.238 930 G CA -0.209 44.974 45.100 0.138 0.000 0.838 930 G HN 0.370 nan 8.290 nan 0.000 0.547 931 V N 2.267 122.303 119.914 0.203 0.000 2.326 931 V HA 0.479 4.598 4.120 -0.001 0.000 0.281 931 V C 0.355 176.545 176.094 0.160 0.000 1.015 931 V CA -0.123 62.303 62.300 0.210 0.000 0.823 931 V CB 0.306 32.352 31.823 0.371 0.000 1.009 931 V HN 1.067 nan 8.190 nan 0.000 0.436 932 S N 2.842 118.580 115.700 0.063 0.000 4.341 932 S HA 0.305 4.775 4.470 -0.001 0.000 0.223 932 S C 0.983 175.539 174.600 -0.073 0.000 1.085 932 S CA 0.241 58.434 58.200 -0.013 0.000 1.732 932 S CB 0.540 63.761 63.200 0.035 0.000 0.999 932 S HN 0.596 nan 8.310 nan 0.000 0.742 933 D N 0.301 120.659 120.400 -0.070 0.000 2.317 933 D HA 0.070 4.709 4.640 -0.001 0.000 0.211 933 D C 0.533 176.814 176.300 -0.031 0.000 0.966 933 D CA 0.740 54.701 54.000 -0.064 0.000 0.876 933 D CB -0.085 40.689 40.800 -0.043 0.000 0.927 933 D HN 0.255 nan 8.370 nan 0.000 0.519 934 M N 0.077 119.672 119.600 -0.008 0.000 2.755 934 M HA 0.421 4.901 4.480 -0.001 0.000 0.298 934 M C -0.437 175.883 176.300 0.032 0.000 1.251 934 M CA -0.998 54.307 55.300 0.008 0.000 0.817 934 M CB 2.103 34.701 32.600 -0.003 0.000 1.760 934 M HN -0.217 nan 8.290 nan 0.000 0.473 935 L N 1.546 122.809 121.223 0.067 0.000 2.275 935 L HA 0.493 4.832 4.340 -0.001 0.000 0.288 935 L C -0.002 176.960 176.870 0.154 0.000 1.046 935 L CA -0.461 54.441 54.840 0.103 0.000 0.805 935 L CB 1.292 43.407 42.059 0.094 0.000 1.193 935 L HN 0.754 nan 8.230 nan 0.000 0.426 936 T N -0.266 114.372 114.554 0.140 0.000 2.841 936 T HA 0.482 4.831 4.350 -0.001 0.000 0.283 936 T C -0.975 173.869 174.700 0.240 0.000 1.000 936 T CA -0.706 61.475 62.100 0.135 0.000 0.977 936 T CB 1.680 70.587 68.868 0.065 0.000 0.979 936 T HN 0.429 nan 8.240 nan 0.000 0.446 937 Y N 3.559 123.941 120.300 0.136 0.000 2.344 937 Y HA 0.382 4.932 4.550 0.000 0.000 0.328 937 Y C 0.172 176.170 175.900 0.164 0.000 1.067 937 Y CA -0.449 57.780 58.100 0.214 0.000 1.247 937 Y CB 0.165 38.889 38.460 0.440 0.000 1.113 937 Y HN 0.924 nan 8.280 nan 0.000 0.465 938 N N 2.042 120.598 118.700 -0.240 0.000 1.347 938 N HA -0.356 4.384 4.740 -0.001 0.000 0.148 938 N C 0.663 176.127 175.510 -0.077 0.000 0.780 938 N CA 1.825 54.748 53.050 -0.210 0.000 1.015 938 N CB -0.828 37.468 38.487 -0.318 0.000 1.262 938 N HN 0.753 nan 8.380 nan 0.000 0.496 939 N N 0.533 119.202 118.700 -0.051 0.000 2.216 939 N HA 0.022 4.761 4.740 -0.001 0.000 0.183 939 N C 0.134 175.601 175.510 -0.071 0.000 1.017 939 N CA 0.943 53.972 53.050 -0.036 0.000 0.861 939 N CB -0.172 38.309 38.487 -0.010 0.000 0.986 939 N HN 0.396 nan 8.380 nan 0.000 0.428 940 S N -0.338 115.313 115.700 -0.081 0.000 2.652 940 S HA 0.438 4.907 4.470 -0.001 0.000 0.270 940 S C 0.233 174.567 174.600 -0.443 0.000 1.243 940 S CA -0.287 57.734 58.200 -0.297 0.000 0.999 940 S CB 1.881 64.837 63.200 -0.407 0.000 0.973 940 S HN 0.019 nan 8.310 nan 0.000 0.544 941 T N 1.702 115.742 114.554 -0.857 0.000 2.952 941 T HA 0.645 4.995 4.350 -0.001 0.000 0.305 941 T C -1.550 172.535 174.700 -1.024 0.000 1.064 941 T CA -0.336 61.371 62.100 -0.656 0.000 1.008 941 T CB 0.454 69.145 68.868 -0.295 0.000 1.078 941 T HN 0.408 nan 8.240 nan 0.000 0.459 942 F N 1.580 121.517 119.950 -0.022 0.000 2.591 942 F HA 0.380 4.906 4.527 -0.002 0.000 0.309 942 F C 1.218 177.000 175.800 -0.030 0.000 1.098 942 F CA -1.329 56.658 58.000 -0.022 0.000 0.937 942 F CB 1.877 40.882 39.000 0.009 0.000 1.250 942 F HN 0.538 nan 8.300 nan 0.000 0.447 943 K N -0.408 120.075 120.400 0.140 0.000 2.211 943 K HA 0.041 4.361 4.320 -0.001 0.000 0.203 943 K C -0.576 176.046 176.600 0.037 0.000 1.050 943 K CA 1.434 57.758 56.287 0.061 0.000 0.945 943 K CB -0.186 32.337 32.500 0.037 0.000 0.732 943 K HN 0.693 nan 8.250 nan 0.000 0.451 944 D N -1.595 118.834 120.400 0.048 0.000 2.639 944 D HA 0.132 4.772 4.640 -0.001 0.000 0.271 944 D C 0.569 176.801 176.300 -0.112 0.000 1.254 944 D CA -0.814 53.160 54.000 -0.044 0.000 0.810 944 D CB 0.140 40.920 40.800 -0.034 0.000 1.351 944 D HN -0.083 nan 8.370 nan 0.000 0.427 945 I N -0.020 120.373 120.570 -0.295 0.000 2.194 945 I HA -0.262 3.907 4.170 -0.001 0.000 0.246 945 I C 1.373 177.317 176.117 -0.290 0.000 1.093 945 I CA 1.486 62.482 61.300 -0.506 0.000 1.355 945 I CB -0.203 37.114 38.000 -1.139 0.000 1.046 945 I HN 0.414 nan 8.210 nan 0.000 0.413 946 D N 0.734 121.033 120.400 -0.168 0.000 2.106 946 D HA -0.169 4.470 4.640 -0.001 0.000 0.191 946 D C 2.387 178.647 176.300 -0.065 0.000 0.997 946 D CA 2.066 56.058 54.000 -0.013 0.000 0.834 946 D CB -0.135 40.708 40.800 0.072 0.000 0.956 946 D HN 0.368 nan 8.370 nan 0.000 0.448 947 S N -0.254 115.414 115.700 -0.053 0.000 2.387 947 S HA -0.137 4.333 4.470 -0.001 0.000 0.226 947 S C 2.005 176.444 174.600 -0.269 0.000 1.026 947 S CA 0.401 58.580 58.200 -0.035 0.000 0.972 947 S CB -0.799 62.475 63.200 0.123 0.000 0.814 947 S HN 0.329 nan 8.310 nan 0.000 0.477 948 F N 3.426 122.970 119.950 -0.677 0.000 2.069 948 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 948 F C 2.195 177.559 175.800 -0.726 0.000 1.113 948 F CA 1.418 58.662 58.000 -1.260 0.000 1.214 948 F CB -0.845 37.529 39.000 -1.044 0.000 0.978 948 F HN 0.030 nan 8.300 nan 0.000 0.474 949 V N 1.090 120.616 119.914 -0.646 0.000 2.250 949 V HA -0.401 3.718 4.120 -0.001 0.000 0.250 949 V C 2.838 178.602 176.094 -0.549 0.000 1.060 949 V CA 2.206 64.130 62.300 -0.626 0.000 1.030 949 V CB -1.803 29.893 31.823 -0.211 0.000 0.643 949 V HN 0.578 nan 8.190 nan 0.000 0.445 950 A N -0.856 121.765 122.820 -0.332 0.000 1.892 950 A HA -0.324 3.995 4.320 -0.001 0.000 0.218 950 A C 2.175 179.618 177.584 -0.235 0.000 1.188 950 A CA 2.505 54.417 52.037 -0.209 0.000 0.631 950 A CB -0.865 18.080 19.000 -0.091 0.000 0.822 950 A HN 0.753 nan 8.150 nan 0.000 0.447 951 Y N 0.104 120.154 120.300 -0.416 0.000 2.163 951 Y HA -0.149 4.399 4.550 -0.003 0.000 0.288 951 Y C 2.433 178.062 175.900 -0.451 0.000 1.136 951 Y CA 2.213 60.116 58.100 -0.329 0.000 1.147 951 Y CB -0.306 38.034 38.460 -0.200 0.000 0.987 951 Y HN 0.238 nan 8.280 nan 0.000 0.509 952 R N 1.653 121.604 120.500 -0.916 0.000 2.105 952 R HA -0.165 4.174 4.340 -0.001 0.000 0.239 952 R C 2.235 178.121 176.300 -0.690 0.000 1.135 952 R CA 2.230 57.716 56.100 -1.023 0.000 0.967 952 R CB -0.504 28.930 30.300 -1.443 0.000 0.861 952 R HN 0.651 nan 8.270 nan 0.000 0.442 953 K N -1.192 118.877 120.400 -0.552 0.000 2.062 953 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 953 K C 0.987 177.421 176.600 -0.277 0.000 1.051 953 K CA 0.673 56.745 56.287 -0.357 0.000 0.941 953 K CB 0.037 32.374 32.500 -0.272 0.000 0.719 953 K HN -0.054 nan 8.250 nan 0.000 0.440 954 R N 0.000 120.329 120.500 -0.285 0.000 2.786 954 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 954 R CA 0.000 55.985 56.100 -0.191 0.000 0.921 954 R CB 0.000 30.219 30.300 -0.135 0.000 0.687 954 R HN 0.000 nan 8.270 nan 0.000 0.535