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 3d7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 2.646 122.859 120.200 0.022 0.000 2.217 2 E HA 0.053 4.404 4.350 0.002 0.000 0.279 2 E C -0.241 176.379 176.600 0.033 0.000 1.068 2 E CA -0.215 56.201 56.400 0.028 0.000 0.882 2 E CB 0.706 30.422 29.700 0.027 0.000 1.039 2 E HN 0.546 nan 8.360 nan 0.000 0.418 3 T N 1.377 115.953 114.554 0.037 0.000 2.813 3 T HA 0.267 4.619 4.350 0.002 0.000 0.297 3 T C 1.302 176.036 174.700 0.057 0.000 1.036 3 T CA -0.166 61.958 62.100 0.041 0.000 1.044 3 T CB 1.560 70.451 68.868 0.038 0.000 0.993 3 T HN 0.471 nan 8.240 nan 0.000 0.535 4 A N 1.440 124.294 122.820 0.057 0.000 1.908 4 A HA 0.131 4.452 4.320 0.002 0.000 0.218 4 A C 2.675 180.327 177.584 0.114 0.000 1.181 4 A CA 1.927 54.013 52.037 0.080 0.000 0.627 4 A CB -1.574 17.463 19.000 0.061 0.000 0.818 4 A HN 1.265 nan 8.150 nan 0.000 0.445 5 A N -0.151 122.716 122.820 0.079 0.000 1.877 5 A HA 0.130 4.451 4.320 0.002 0.000 0.216 5 A C 2.519 180.195 177.584 0.154 0.000 1.186 5 A CA 2.217 54.309 52.037 0.090 0.000 0.620 5 A CB -1.044 17.977 19.000 0.035 0.000 0.822 5 A HN 1.094 nan 8.150 nan 0.000 0.443 6 A N -0.359 122.526 122.820 0.108 0.000 1.902 6 A HA -0.157 4.165 4.320 0.002 0.000 0.217 6 A C 2.136 179.782 177.584 0.104 0.000 1.181 6 A CA 1.984 54.080 52.037 0.098 0.000 0.623 6 A CB -0.448 18.589 19.000 0.062 0.000 0.818 6 A HN 0.568 nan 8.150 nan 0.000 0.443 7 K N -1.410 119.053 120.400 0.106 0.000 2.057 7 K HA -0.175 4.146 4.320 0.002 0.000 0.207 7 K C 1.814 178.476 176.600 0.102 0.000 1.049 7 K CA 1.672 58.009 56.287 0.082 0.000 0.931 7 K CB -0.360 32.190 32.500 0.084 0.000 0.714 7 K HN 0.394 nan 8.250 nan 0.000 0.440 8 F N 2.342 122.334 119.950 0.070 0.000 2.095 8 F HA -0.214 4.314 4.527 0.001 0.000 0.298 8 F C 1.869 177.730 175.800 0.102 0.000 1.104 8 F CA 1.891 59.974 58.000 0.138 0.000 1.232 8 F CB -0.069 39.013 39.000 0.137 0.000 0.987 8 F HN 0.156 nan 8.300 nan 0.000 0.475 9 E N -0.148 120.195 120.200 0.238 0.000 2.077 9 E HA -0.280 4.071 4.350 0.002 0.000 0.193 9 E C 2.354 178.954 176.600 -0.001 0.000 0.989 9 E CA 1.316 57.793 56.400 0.128 0.000 0.800 9 E CB -0.336 29.459 29.700 0.159 0.000 0.746 9 E HN 0.423 nan 8.360 nan 0.000 0.452 10 R N 0.926 121.418 120.500 -0.013 0.000 2.075 10 R HA -0.149 4.192 4.340 0.002 0.000 0.232 10 R C 2.152 178.389 176.300 -0.105 0.000 1.126 10 R CA 1.449 57.529 56.100 -0.034 0.000 0.963 10 R CB 0.093 30.378 30.300 -0.025 0.000 0.858 10 R HN 0.191 nan 8.270 nan 0.000 0.435 11 Q N -1.533 118.086 119.800 -0.302 0.000 2.269 11 Q HA -0.063 4.278 4.340 0.002 0.000 0.201 11 Q C 0.839 176.223 176.000 -1.026 0.000 0.946 11 Q CA 0.808 56.214 55.803 -0.661 0.000 0.877 11 Q CB 0.492 28.687 28.738 -0.905 0.000 0.963 11 Q HN 0.569 nan 8.270 nan 0.000 0.472 12 H N -2.175 116.571 119.070 -0.540 0.000 3.535 12 H HA 0.253 4.810 4.556 0.001 0.000 0.260 12 H C -0.030 175.086 175.328 -0.354 0.000 1.173 12 H CA -0.020 55.594 56.048 -0.723 0.000 1.168 12 H CB 0.977 30.067 29.762 -1.121 0.000 1.568 12 H HN 0.076 nan 8.280 nan 0.000 0.602 13 M N 1.412 120.988 119.600 -0.040 0.000 2.180 13 M HA 0.221 4.702 4.480 0.002 0.000 0.350 13 M C -0.557 175.836 176.300 0.156 0.000 1.125 13 M CA -0.280 55.067 55.300 0.079 0.000 1.031 13 M CB 1.541 34.201 32.600 0.100 0.000 1.623 13 M HN -0.016 nan 8.290 nan 0.000 0.451 14 D N 1.059 121.546 120.400 0.145 0.000 2.517 14 D HA 0.311 4.952 4.640 0.002 0.000 0.263 14 D C 0.168 176.604 176.300 0.226 0.000 1.233 14 D CA -0.011 54.086 54.000 0.162 0.000 0.849 14 D CB 0.769 41.678 40.800 0.181 0.000 1.261 14 D HN 0.419 nan 8.370 nan 0.000 0.516 15 S N -0.440 115.348 115.700 0.147 0.000 2.481 15 S HA -0.086 4.385 4.470 0.002 0.000 0.231 15 S C 1.916 176.579 174.600 0.104 0.000 0.996 15 S CA 0.384 58.663 58.200 0.132 0.000 0.942 15 S CB 0.157 63.413 63.200 0.094 0.000 0.768 15 S HN 0.374 nan 8.310 nan 0.000 0.520 16 S N 0.735 116.487 115.700 0.088 0.000 2.399 16 S HA -0.045 4.426 4.470 0.002 0.000 0.231 16 S C 1.145 175.756 174.600 0.019 0.000 1.022 16 S CA 0.968 59.195 58.200 0.045 0.000 0.983 16 S CB -0.091 63.127 63.200 0.031 0.000 0.803 16 S HN 0.592 nan 8.310 nan 0.000 0.480 17 T N -0.036 114.523 114.554 0.009 0.000 2.888 17 T HA 0.367 4.718 4.350 0.002 0.000 0.284 17 T C 0.949 175.543 174.700 -0.177 0.000 1.017 17 T CA -0.641 61.392 62.100 -0.110 0.000 1.022 17 T CB 1.543 70.293 68.868 -0.195 0.000 1.013 17 T HN 0.036 nan 8.240 nan 0.000 0.465 18 S N 2.325 117.924 115.700 -0.168 0.000 2.406 18 S HA 0.356 4.828 4.470 0.002 0.000 0.228 18 S C 0.635 175.092 174.600 -0.237 0.000 1.020 18 S CA 0.537 58.661 58.200 -0.127 0.000 0.965 18 S CB -0.023 63.128 63.200 -0.081 0.000 0.798 18 S HN 1.027 nan 8.310 nan 0.000 0.488 19 A N 0.324 122.887 122.820 -0.427 0.000 2.530 19 A HA 0.684 5.005 4.320 0.002 0.000 0.297 19 A C -0.686 176.549 177.584 -0.581 0.000 1.059 19 A CA -0.463 51.277 52.037 -0.495 0.000 0.782 19 A CB 0.552 19.428 19.000 -0.207 0.000 1.301 19 A HN 0.357 nan 8.150 nan 0.000 0.394 20 A N 1.756 124.096 122.820 -0.799 0.000 2.496 20 A HA 0.513 4.834 4.320 0.002 0.000 0.278 20 A C 0.622 177.955 177.584 -0.419 0.000 1.137 20 A CA 0.656 52.185 52.037 -0.848 0.000 0.805 20 A CB -0.530 17.546 19.000 -1.539 0.000 1.077 20 A HN 1.272 nan 8.150 nan 0.000 0.513 21 S N 1.445 116.990 115.700 -0.259 0.000 2.668 21 S HA 0.308 4.779 4.470 0.002 0.000 0.244 21 S C 0.037 174.603 174.600 -0.056 0.000 1.140 21 S CA -0.005 58.116 58.200 -0.130 0.000 1.134 21 S CB -0.062 63.069 63.200 -0.115 0.000 0.954 21 S HN 1.027 nan 8.310 nan 0.000 0.490 22 S N 0.448 116.140 115.700 -0.014 0.000 2.526 22 S HA 0.440 4.911 4.470 0.002 0.000 0.293 22 S C 0.993 175.633 174.600 0.067 0.000 1.092 22 S CA -0.460 57.760 58.200 0.034 0.000 0.980 22 S CB 1.761 64.995 63.200 0.056 0.000 1.048 22 S HN 0.201 nan 8.310 nan 0.000 0.483 23 S N 2.071 117.802 115.700 0.051 0.000 2.469 23 S HA -0.120 4.351 4.470 0.002 0.000 0.238 23 S C 1.042 175.694 174.600 0.086 0.000 0.998 23 S CA 0.659 58.897 58.200 0.064 0.000 0.957 23 S CB -0.680 62.546 63.200 0.043 0.000 0.764 23 S HN 0.758 nan 8.310 nan 0.000 0.514 24 N N 0.486 119.233 118.700 0.079 0.000 2.463 24 N HA 0.039 4.780 4.740 0.002 0.000 0.181 24 N C 1.113 176.668 175.510 0.075 0.000 1.078 24 N CA 0.571 53.660 53.050 0.065 0.000 0.902 24 N CB -0.485 38.022 38.487 0.033 0.000 0.970 24 N HN 0.602 nan 8.380 nan 0.000 0.451 25 Y N 1.672 121.960 120.300 -0.021 0.000 2.053 25 Y HA -0.341 4.210 4.550 0.002 0.000 0.277 25 Y C 2.405 178.263 175.900 -0.070 0.000 1.159 25 Y CA 1.692 59.758 58.100 -0.056 0.000 1.125 25 Y CB -0.552 37.877 38.460 -0.053 0.000 0.969 25 Y HN 0.029 nan 8.280 nan 0.000 0.492 26 c N 0.891 119.550 118.600 0.098 0.000 2.429 26 c HA -0.186 4.385 4.570 0.002 0.000 0.277 26 c C 2.497 176.526 174.090 -0.101 0.000 1.262 26 c CA 1.240 57.551 56.329 -0.030 0.000 1.733 26 c CB -1.432 41.152 42.510 0.123 0.000 2.010 26 c HN 0.652 nan 8.230 nan 0.000 0.483 27 N N 0.845 119.577 118.700 0.053 0.000 2.094 27 N HA -0.167 4.574 4.740 0.002 0.000 0.191 27 N C 1.767 177.259 175.510 -0.030 0.000 1.023 27 N CA 1.482 54.589 53.050 0.095 0.000 0.857 27 N CB -0.518 38.025 38.487 0.093 0.000 1.013 27 N HN 0.681 nan 8.380 nan 0.000 0.426 28 Q N -0.553 119.175 119.800 -0.120 0.000 2.062 28 Q HA 0.105 4.446 4.340 0.002 0.000 0.196 28 Q C 1.960 177.802 176.000 -0.263 0.000 0.967 28 Q CA 0.774 56.475 55.803 -0.170 0.000 0.832 28 Q CB 0.014 28.645 28.738 -0.178 0.000 0.899 28 Q HN 0.288 nan 8.270 nan 0.000 0.442 29 M N -0.119 119.208 119.600 -0.456 0.000 2.156 29 M HA -0.066 4.415 4.480 0.002 0.000 0.264 29 M C 2.093 178.217 176.300 -0.293 0.000 1.067 29 M CA 1.197 56.146 55.300 -0.585 0.000 1.131 29 M CB -0.527 31.332 32.600 -1.235 0.000 1.368 29 M HN 0.302 nan 8.290 nan 0.000 0.416 30 M N -0.056 119.407 119.600 -0.229 0.000 2.159 30 M HA -0.192 4.289 4.480 0.002 0.000 0.263 30 M C 2.079 178.335 176.300 -0.074 0.000 1.063 30 M CA 1.506 56.706 55.300 -0.166 0.000 1.110 30 M CB -1.285 31.026 32.600 -0.482 0.000 1.374 30 M HN 0.280 nan 8.290 nan 0.000 0.411 31 K N 0.586 120.946 120.400 -0.066 0.000 2.001 31 K HA -0.129 4.192 4.320 0.002 0.000 0.208 31 K C 2.126 178.694 176.600 -0.053 0.000 1.048 31 K CA 1.989 58.255 56.287 -0.034 0.000 0.932 31 K CB -0.003 32.478 32.500 -0.032 0.000 0.715 31 K HN 0.364 nan 8.250 nan 0.000 0.437 32 S N 0.355 116.000 115.700 -0.093 0.000 2.423 32 S HA -0.025 4.446 4.470 0.002 0.000 0.231 32 S C 1.605 176.163 174.600 -0.071 0.000 1.014 32 S CA 0.447 58.593 58.200 -0.089 0.000 0.965 32 S CB -0.122 63.003 63.200 -0.126 0.000 0.785 32 S HN 0.231 nan 8.310 nan 0.000 0.495 33 R N 1.895 122.355 120.500 -0.066 0.000 2.320 33 R HA 0.245 4.587 4.340 0.002 0.000 0.211 33 R C -0.081 176.205 176.300 -0.023 0.000 0.931 33 R CA 0.049 56.132 56.100 -0.028 0.000 1.071 33 R CB -1.130 29.192 30.300 0.038 0.000 1.025 33 R HN 0.535 nan 8.270 nan 0.000 0.495 34 N N 0.640 119.328 118.700 -0.020 0.000 2.780 34 N HA -0.176 4.565 4.740 0.002 0.000 0.248 34 N C 0.174 175.685 175.510 0.001 0.000 1.102 34 N CA 0.566 53.613 53.050 -0.005 0.000 0.697 34 N CB -1.519 36.965 38.487 -0.005 0.000 1.028 34 N HN 0.292 nan 8.380 nan 0.000 0.554 35 L N -0.197 121.024 121.223 -0.002 0.000 2.667 35 L HA 0.130 4.471 4.340 0.002 0.000 0.232 35 L C 1.576 178.487 176.870 0.069 0.000 1.138 35 L CA 0.903 55.743 54.840 0.000 0.000 0.921 35 L CB 0.122 42.146 42.059 -0.059 0.000 1.180 35 L HN 0.261 nan 8.230 nan 0.000 0.487 36 T N -5.428 109.183 114.554 0.095 0.000 3.231 36 T HA 0.121 4.472 4.350 0.002 0.000 0.292 36 T C 1.177 176.008 174.700 0.218 0.000 1.001 36 T CA -0.402 61.803 62.100 0.174 0.000 0.920 36 T CB 0.475 69.438 68.868 0.157 0.000 1.140 36 T HN 0.062 nan 8.240 nan 0.000 0.525 37 K N 1.035 121.536 120.400 0.168 0.000 2.099 37 K HA 0.015 4.336 4.320 0.002 0.000 0.203 37 K C 1.067 177.808 176.600 0.235 0.000 1.047 37 K CA 1.044 57.440 56.287 0.181 0.000 0.963 37 K CB 0.142 32.697 32.500 0.091 0.000 0.759 37 K HN 0.138 nan 8.250 nan 0.000 0.451 38 D N 0.668 121.138 120.400 0.117 0.000 2.162 38 D HA -0.048 4.593 4.640 0.002 0.000 0.203 38 D C 0.638 176.842 176.300 -0.160 0.000 0.967 38 D CA 0.948 54.952 54.000 0.007 0.000 0.840 38 D CB 0.286 41.081 40.800 -0.009 0.000 0.972 38 D HN 0.348 nan 8.370 nan 0.000 0.482 39 R N -1.817 118.642 120.500 -0.069 0.000 2.756 39 R HA 0.450 4.791 4.340 0.002 0.000 0.273 39 R C -1.394 175.001 176.300 0.159 0.000 1.030 39 R CA -0.802 55.189 56.100 -0.181 0.000 0.887 39 R CB 0.447 30.659 30.300 -0.147 0.000 1.274 39 R HN -0.165 nan 8.270 nan 0.000 0.461 40 c N 1.733 120.447 118.600 0.190 0.000 2.442 40 c HA 0.274 4.845 4.570 0.002 0.000 0.362 40 c C 0.422 174.619 174.090 0.179 0.000 1.242 40 c CA -0.303 56.161 56.329 0.225 0.000 1.741 40 c CB -0.532 42.056 42.510 0.131 0.000 2.378 40 c HN 0.659 nan 8.230 nan 0.000 0.549 41 K N 4.921 125.446 120.400 0.209 0.000 2.436 41 K HA 0.038 4.359 4.320 0.002 0.000 0.282 41 K C -1.537 175.197 176.600 0.224 0.000 1.044 41 K CA -0.631 55.743 56.287 0.146 0.000 1.028 41 K CB 0.706 33.247 32.500 0.067 0.000 0.919 41 K HN 0.365 nan 8.250 nan 0.000 0.474 42 P HA -0.104 nan 4.420 nan 0.000 0.216 42 P C -0.590 176.815 177.300 0.176 0.000 1.153 42 P CA 0.571 63.753 63.100 0.137 0.000 0.844 42 P CB 0.364 32.107 31.700 0.072 0.000 0.787 43 V N -0.596 119.389 119.914 0.119 0.000 2.668 43 V HA 0.492 4.613 4.120 0.002 0.000 0.304 43 V C -0.864 175.225 176.094 -0.008 0.000 1.071 43 V CA -0.553 61.792 62.300 0.075 0.000 0.894 43 V CB 1.898 33.756 31.823 0.058 0.000 1.008 43 V HN -0.054 nan 8.190 nan 0.000 0.425 44 N N 1.466 120.110 118.700 -0.093 0.000 2.431 44 N HA 0.610 5.352 4.740 0.002 0.000 0.275 44 N C -1.208 174.064 175.510 -0.398 0.000 1.091 44 N CA -0.263 52.631 53.050 -0.261 0.000 0.922 44 N CB 2.400 40.652 38.487 -0.391 0.000 1.666 44 N HN 0.616 nan 8.380 nan 0.000 0.484 45 T N 2.461 116.670 114.554 -0.575 0.000 2.823 45 T HA 0.529 4.880 4.350 0.002 0.000 0.279 45 T C -1.014 173.208 174.700 -0.798 0.000 0.998 45 T CA -0.181 61.504 62.100 -0.691 0.000 0.994 45 T CB 0.270 68.477 68.868 -1.102 0.000 0.960 45 T HN 0.240 nan 8.240 nan 0.000 0.448 46 F N 1.598 121.364 119.950 -0.307 0.000 2.443 46 F HA 0.562 5.090 4.527 0.002 0.000 0.335 46 F C 0.055 175.571 175.800 -0.473 0.000 1.104 46 F CA -1.039 56.779 58.000 -0.304 0.000 1.013 46 F CB 1.416 40.341 39.000 -0.124 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.454 123.250 119.914 -0.197 0.000 2.394 47 V HA 0.232 4.354 4.120 0.002 0.000 0.282 47 V C -0.172 175.796 176.094 -0.210 0.000 1.031 47 V CA -0.823 61.365 62.300 -0.187 0.000 0.881 47 V CB 0.937 32.789 31.823 0.048 0.000 0.982 47 V HN 0.630 nan 8.190 nan 0.000 0.451 48 H N 4.058 123.174 119.070 0.078 0.000 2.483 48 H HA 0.517 5.075 4.556 0.002 0.000 0.224 48 H C -0.207 175.149 175.328 0.047 0.000 1.690 48 H CA -0.232 55.846 56.048 0.049 0.000 1.217 48 H CB 0.259 30.022 29.762 0.002 0.000 1.619 48 H HN 0.631 nan 8.280 nan 0.000 0.528 49 E N 0.616 120.895 120.200 0.131 0.000 2.433 49 E HA 0.210 4.562 4.350 0.002 0.000 0.273 49 E C -0.052 176.606 176.600 0.097 0.000 0.950 49 E CA -0.792 55.669 56.400 0.103 0.000 0.796 49 E CB 1.960 31.713 29.700 0.089 0.000 1.330 49 E HN 0.357 nan 8.360 nan 0.000 0.455 50 S N 0.173 115.921 115.700 0.079 0.000 2.573 50 S HA 0.008 4.479 4.470 0.002 0.000 0.277 50 S C 1.216 175.866 174.600 0.082 0.000 1.346 50 S CA -0.478 57.765 58.200 0.073 0.000 1.034 50 S CB 0.540 63.774 63.200 0.056 0.000 0.879 50 S HN 0.536 nan 8.310 nan 0.000 0.528 51 L N 2.802 124.074 121.223 0.083 0.000 2.042 51 L HA -0.006 4.335 4.340 0.002 0.000 0.210 51 L C 2.632 179.541 176.870 0.066 0.000 1.076 51 L CA 2.452 57.347 54.840 0.092 0.000 0.749 51 L CB -1.628 40.482 42.059 0.086 0.000 0.893 51 L HN 0.971 nan 8.230 nan 0.000 0.432 52 A N -0.871 121.979 122.820 0.050 0.000 1.908 52 A HA -0.251 4.070 4.320 0.002 0.000 0.218 52 A C 2.024 179.628 177.584 0.034 0.000 1.181 52 A CA 2.021 54.079 52.037 0.035 0.000 0.627 52 A CB -0.887 18.132 19.000 0.031 0.000 0.818 52 A HN 0.528 nan 8.150 nan 0.000 0.445 53 D N -0.507 119.920 120.400 0.045 0.000 2.144 53 D HA -0.086 4.556 4.640 0.002 0.000 0.199 53 D C 2.048 178.374 176.300 0.044 0.000 0.984 53 D CA 1.380 55.408 54.000 0.047 0.000 0.834 53 D CB -0.307 40.526 40.800 0.055 0.000 0.955 53 D HN 0.231 nan 8.370 nan 0.000 0.465 54 V N 0.671 120.622 119.914 0.062 0.000 2.379 54 V HA -0.206 3.915 4.120 0.002 0.000 0.245 54 V C 2.396 178.485 176.094 -0.009 0.000 1.044 54 V CA 1.382 63.723 62.300 0.069 0.000 1.036 54 V CB -0.497 31.429 31.823 0.171 0.000 0.664 54 V HN 0.179 nan 8.190 nan 0.000 0.453 55 Q N 0.097 119.888 119.800 -0.016 0.000 2.135 55 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 55 Q C 2.360 178.311 176.000 -0.083 0.000 0.981 55 Q CA 1.717 57.475 55.803 -0.075 0.000 0.856 55 Q CB -0.429 28.284 28.738 -0.041 0.000 0.902 55 Q HN 0.674 nan 8.270 nan 0.000 0.425 56 A N 0.340 123.137 122.820 -0.039 0.000 2.070 56 A HA -0.115 4.206 4.320 0.002 0.000 0.220 56 A C 2.233 179.782 177.584 -0.059 0.000 1.159 56 A CA 0.993 53.013 52.037 -0.029 0.000 0.656 56 A CB -0.458 18.548 19.000 0.011 0.000 0.800 56 A HN 0.221 nan 8.150 nan 0.000 0.453 57 V N -0.902 118.965 119.914 -0.078 0.000 2.594 57 V HA -0.307 3.814 4.120 0.002 0.000 0.253 57 V C 2.321 178.301 176.094 -0.191 0.000 1.069 57 V CA 1.785 64.022 62.300 -0.104 0.000 1.082 57 V CB -1.190 30.586 31.823 -0.078 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.755 119.179 118.600 -0.293 0.000 2.449 58 c HA -0.037 4.534 4.570 0.002 0.000 0.283 58 c C 2.550 176.266 174.090 -0.624 0.000 1.453 58 c CA 1.119 57.087 56.329 -0.601 0.000 1.779 58 c CB -1.514 40.714 42.510 -0.471 0.000 1.779 58 c HN 0.742 nan 8.230 nan 0.000 0.546 59 S N -1.458 114.077 115.700 -0.275 0.000 2.593 59 S HA 0.199 4.670 4.470 0.002 0.000 0.236 59 S C 0.457 175.055 174.600 -0.003 0.000 0.991 59 S CA -0.353 57.773 58.200 -0.124 0.000 0.963 59 S CB 0.016 63.194 63.200 -0.037 0.000 0.865 59 S HN 0.704 nan 8.310 nan 0.000 0.488 60 Q N 1.393 121.163 119.800 -0.051 0.000 3.028 60 Q HA 0.371 4.712 4.340 0.002 0.000 0.204 60 Q C -0.291 175.644 176.000 -0.107 0.000 1.155 60 Q CA -0.771 54.931 55.803 -0.169 0.000 0.447 60 Q CB 0.237 28.684 28.738 -0.485 0.000 5.412 60 Q HN 0.247 nan 8.270 nan 0.000 0.322 61 K N 2.363 122.497 120.400 -0.443 0.000 2.338 61 K HA 0.041 4.362 4.320 0.002 0.000 0.290 61 K C -0.610 175.966 176.600 -0.041 0.000 1.069 61 K CA 0.094 56.298 56.287 -0.139 0.000 0.941 61 K CB 0.035 32.426 32.500 -0.182 0.000 1.023 61 K HN 0.406 nan 8.250 nan 0.000 0.477 62 N N 3.853 122.548 118.700 -0.007 0.000 2.452 62 N HA 0.073 4.814 4.740 0.002 0.000 0.266 62 N C -0.694 174.677 175.510 -0.231 0.000 1.175 62 N CA -0.428 52.463 53.050 -0.266 0.000 0.945 62 N CB 0.669 39.073 38.487 -0.137 0.000 1.063 62 N HN 0.340 nan 8.380 nan 0.000 0.472 63 V N 0.634 120.360 119.914 -0.312 0.000 3.078 63 V HA 0.780 4.901 4.120 0.002 0.000 0.311 63 V C -0.059 175.916 176.094 -0.199 0.000 1.138 63 V CA -1.238 60.944 62.300 -0.197 0.000 1.007 63 V CB 1.068 32.798 31.823 -0.154 0.000 1.045 63 V HN 0.677 nan 8.190 nan 0.000 0.432 64 A N 1.392 124.135 122.820 -0.130 0.000 2.477 64 A HA 0.494 4.815 4.320 0.002 0.000 0.246 64 A C 0.506 178.033 177.584 -0.095 0.000 1.078 64 A CA 0.001 51.976 52.037 -0.104 0.000 0.770 64 A CB -0.358 18.600 19.000 -0.069 0.000 1.011 64 A HN 1.213 nan 8.150 nan 0.000 0.494 65 c N 1.986 120.537 118.600 -0.082 0.000 2.595 65 c HA 0.184 4.755 4.570 0.002 0.000 0.384 65 c C 2.026 176.100 174.090 -0.026 0.000 1.289 65 c CA -0.483 55.818 56.329 -0.047 0.000 2.372 65 c CB 0.278 42.767 42.510 -0.035 0.000 2.593 65 c HN 1.047 nan 8.230 nan 0.000 0.639 66 K N 1.681 122.083 120.400 0.002 0.000 2.152 66 K HA -0.176 4.145 4.320 0.002 0.000 0.206 66 K C 1.509 178.108 176.600 -0.002 0.000 1.048 66 K CA 1.924 58.216 56.287 0.008 0.000 0.933 66 K CB -0.163 32.360 32.500 0.037 0.000 0.721 66 K HN 0.779 nan 8.250 nan 0.000 0.447 67 N N -0.367 118.325 118.700 -0.013 0.000 2.461 67 N HA -0.020 4.721 4.740 0.002 0.000 0.188 67 N C 0.966 176.459 175.510 -0.028 0.000 1.134 67 N CA 1.058 54.093 53.050 -0.026 0.000 0.878 67 N CB 0.469 38.925 38.487 -0.051 0.000 0.972 67 N HN 0.254 nan 8.380 nan 0.000 0.456 68 G N -1.115 107.668 108.800 -0.029 0.000 2.195 68 G HA2 -0.276 3.686 3.960 0.002 0.000 0.246 68 G HA3 -0.276 3.686 3.960 0.002 0.000 0.246 68 G C -0.108 174.771 174.900 -0.035 0.000 0.984 68 G CA 0.067 45.149 45.100 -0.030 0.000 0.633 68 G HN 0.402 nan 8.290 nan 0.000 0.525 69 Q N 0.283 120.059 119.800 -0.040 0.000 2.492 69 Q HA 0.428 4.769 4.340 0.002 0.000 0.238 69 Q C 1.635 177.604 176.000 -0.053 0.000 1.045 69 Q CA 1.004 56.784 55.803 -0.039 0.000 0.934 69 Q CB 0.728 29.443 28.738 -0.038 0.000 1.276 69 Q HN 0.630 nan 8.270 nan 0.000 0.521 70 T N -2.664 111.861 114.554 -0.048 0.000 3.092 70 T HA 0.031 4.382 4.350 0.002 0.000 0.258 70 T C 0.534 175.164 174.700 -0.118 0.000 1.031 70 T CA -0.212 61.842 62.100 -0.077 0.000 0.925 70 T CB -0.062 68.777 68.868 -0.049 0.000 1.036 70 T HN 0.540 nan 8.240 nan 0.000 0.544 71 N N 0.707 119.363 118.700 -0.074 0.000 2.376 71 N HA 0.164 4.905 4.740 0.002 0.000 0.249 71 N C -0.501 174.932 175.510 -0.129 0.000 1.140 71 N CA -0.452 52.593 53.050 -0.009 0.000 0.870 71 N CB -0.742 37.839 38.487 0.158 0.000 1.124 71 N HN 0.277 nan 8.380 nan 0.000 0.505 72 c N 0.505 118.880 118.600 -0.374 0.000 2.365 72 c HA 0.602 5.173 4.570 0.002 0.000 0.349 72 c C -0.726 172.922 174.090 -0.738 0.000 1.191 72 c CA -0.391 55.736 56.329 -0.337 0.000 2.114 72 c CB -0.139 42.260 42.510 -0.185 0.000 2.367 72 c HN 0.433 nan 8.230 nan 0.000 0.530 73 Y N 0.663 120.889 120.300 -0.124 0.000 2.433 73 Y HA 0.462 5.014 4.550 0.002 0.000 0.337 73 Y C -0.089 175.701 175.900 -0.184 0.000 1.026 73 Y CA -0.445 57.569 58.100 -0.142 0.000 1.037 73 Y CB 1.145 39.525 38.460 -0.132 0.000 1.245 73 Y HN 0.617 nan 8.280 nan 0.000 0.443 74 Q N 2.240 121.986 119.800 -0.090 0.000 2.271 74 Q HA 0.504 4.845 4.340 0.002 0.000 0.258 74 Q C -0.497 175.396 176.000 -0.178 0.000 0.936 74 Q CA -0.846 54.881 55.803 -0.126 0.000 0.909 74 Q CB 1.254 29.912 28.738 -0.134 0.000 1.253 74 Q HN 0.799 nan 8.270 nan 0.000 0.440 75 S N 3.151 118.807 115.700 -0.073 0.000 2.549 75 S HA 0.038 4.509 4.470 0.002 0.000 0.283 75 S C 0.346 174.992 174.600 0.077 0.000 1.320 75 S CA -0.301 57.877 58.200 -0.037 0.000 1.058 75 S CB 0.352 63.580 63.200 0.047 0.000 0.882 75 S HN 0.674 nan 8.310 nan 0.000 0.498 76 Y N 2.322 122.714 120.300 0.153 0.000 2.242 76 Y HA 0.067 4.618 4.550 0.001 0.000 0.291 76 Y C 1.638 177.693 175.900 0.258 0.000 1.137 76 Y CA 0.519 58.712 58.100 0.156 0.000 1.181 76 Y CB -0.474 38.039 38.460 0.088 0.000 0.989 76 Y HN 0.581 nan 8.280 nan 0.000 0.527 77 S N -0.480 115.406 115.700 0.310 0.000 2.651 77 S HA 0.341 4.813 4.470 0.002 0.000 0.291 77 S C 0.215 174.744 174.600 -0.119 0.000 1.141 77 S CA -0.739 57.541 58.200 0.134 0.000 1.027 77 S CB 1.219 64.473 63.200 0.091 0.000 1.043 77 S HN 0.307 nan 8.310 nan 0.000 0.530 78 T N 0.319 114.662 114.554 -0.350 0.000 2.898 78 T HA 0.539 4.890 4.350 0.002 0.000 0.301 78 T C -0.177 174.438 174.700 -0.143 0.000 1.049 78 T CA -0.368 61.474 62.100 -0.431 0.000 1.095 78 T CB -0.013 68.648 68.868 -0.344 0.000 0.976 78 T HN 0.483 nan 8.240 nan 0.000 0.539 79 M N 1.678 121.227 119.600 -0.084 0.000 2.572 79 M HA 0.369 4.850 4.480 0.002 0.000 0.299 79 M C 0.093 176.407 176.300 0.024 0.000 1.205 79 M CA -0.912 54.387 55.300 -0.001 0.000 0.876 79 M CB 2.610 35.233 32.600 0.038 0.000 1.728 79 M HN 0.765 nan 8.290 nan 0.000 0.458 80 S N 3.350 119.085 115.700 0.058 0.000 2.488 80 S HA 0.572 5.043 4.470 0.002 0.000 0.278 80 S C -0.626 174.046 174.600 0.121 0.000 1.259 80 S CA -0.565 57.697 58.200 0.103 0.000 1.061 80 S CB -0.301 62.980 63.200 0.135 0.000 0.910 80 S HN 0.556 nan 8.310 nan 0.000 0.491 81 I N 1.739 122.370 120.570 0.101 0.000 3.074 81 I HA 0.713 4.884 4.170 0.002 0.000 0.310 81 I C -0.962 175.182 176.117 0.045 0.000 1.153 81 I CA -0.794 60.499 61.300 -0.012 0.000 0.993 81 I CB 2.486 40.483 38.000 -0.005 0.000 1.237 81 I HN 0.341 nan 8.210 nan 0.000 0.443 82 T N 1.888 116.436 114.554 -0.011 0.000 2.881 82 T HA 0.361 4.712 4.350 0.002 0.000 0.291 82 T C -1.112 173.626 174.700 0.064 0.000 0.990 82 T CA -0.430 61.721 62.100 0.083 0.000 0.976 82 T CB 1.146 70.104 68.868 0.150 0.000 0.970 82 T HN 0.511 nan 8.240 nan 0.000 0.438 83 D N 1.793 122.219 120.400 0.044 0.000 2.210 83 D HA 0.380 5.021 4.640 0.002 0.000 0.249 83 D C -0.415 175.936 176.300 0.085 0.000 1.078 83 D CA -0.226 53.784 54.000 0.017 0.000 0.875 83 D CB 1.250 42.060 40.800 0.017 0.000 1.175 83 D HN 0.489 nan 8.370 nan 0.000 0.440 84 c N 2.678 121.314 118.600 0.060 0.000 2.319 84 c HA 0.525 5.096 4.570 0.002 0.000 0.323 84 c C 0.449 174.648 174.090 0.181 0.000 1.277 84 c CA -0.837 55.557 56.329 0.109 0.000 1.517 84 c CB 0.314 42.800 42.510 -0.039 0.000 2.206 84 c HN 0.483 nan 8.230 nan 0.000 0.486 85 R N 2.100 122.768 120.500 0.280 0.000 2.513 85 R HA 0.325 4.666 4.340 0.002 0.000 0.301 85 R C -0.277 176.169 176.300 0.243 0.000 0.968 85 R CA -0.288 55.959 56.100 0.245 0.000 0.872 85 R CB 1.019 31.394 30.300 0.125 0.000 1.177 85 R HN 0.889 nan 8.270 nan 0.000 0.444 86 E N 2.749 123.017 120.200 0.114 0.000 2.415 86 E HA -0.020 4.331 4.350 0.002 0.000 0.263 86 E C -0.339 176.179 176.600 -0.137 0.000 0.995 86 E CA 0.041 56.279 56.400 -0.270 0.000 0.915 86 E CB 0.716 30.255 29.700 -0.269 0.000 0.951 86 E HN 0.644 nan 8.360 nan 0.000 0.449 87 T N 1.243 115.695 114.554 -0.169 0.000 2.856 87 T HA 0.163 4.514 4.350 0.002 0.000 0.306 87 T C 1.300 175.958 174.700 -0.070 0.000 1.062 87 T CA -0.314 61.738 62.100 -0.080 0.000 1.083 87 T CB 1.415 70.243 68.868 -0.066 0.000 0.984 87 T HN 0.518 nan 8.240 nan 0.000 0.542 88 G N 0.189 108.966 108.800 -0.037 0.000 2.471 88 G HA2 -0.102 3.860 3.960 0.002 0.000 0.219 88 G HA3 -0.102 3.860 3.960 0.002 0.000 0.219 88 G C 1.495 176.378 174.900 -0.030 0.000 1.125 88 G CA 0.638 45.721 45.100 -0.028 0.000 0.775 88 G HN 0.984 nan 8.290 nan 0.000 0.548 89 S N -0.815 114.864 115.700 -0.035 0.000 2.540 89 S HA 0.293 4.764 4.470 0.002 0.000 0.218 89 S C 1.045 175.620 174.600 -0.042 0.000 0.977 89 S CA 0.387 58.568 58.200 -0.030 0.000 0.918 89 S CB 0.171 63.357 63.200 -0.023 0.000 0.806 89 S HN 0.182 nan 8.310 nan 0.000 0.496 90 S N 2.528 118.186 115.700 -0.069 0.000 2.525 90 S HA 0.272 4.743 4.470 0.002 0.000 0.285 90 S C -0.636 173.935 174.600 -0.049 0.000 1.283 90 S CA -0.113 58.032 58.200 -0.092 0.000 1.072 90 S CB -0.087 63.000 63.200 -0.189 0.000 0.867 90 S HN 0.293 nan 8.310 nan 0.000 0.492 91 K N 4.650 125.034 120.400 -0.026 0.000 2.545 91 K HA 0.130 4.451 4.320 0.002 0.000 0.252 91 K C -0.882 175.745 176.600 0.045 0.000 0.948 91 K CA -0.561 55.737 56.287 0.019 0.000 0.827 91 K CB 1.188 33.696 32.500 0.013 0.000 1.128 91 K HN 0.800 nan 8.250 nan 0.000 0.429 92 Y N 5.377 125.659 120.300 -0.030 0.000 2.904 92 Y HA -0.079 4.472 4.550 0.002 0.000 0.336 92 Y C -0.844 175.050 175.900 -0.010 0.000 1.263 92 Y CA -0.216 57.875 58.100 -0.015 0.000 1.547 92 Y CB 0.680 39.136 38.460 -0.008 0.000 1.272 92 Y HN 0.486 nan 8.280 nan 0.000 0.596 93 P HA 0.033 nan 4.420 nan 0.000 0.249 93 P C -0.928 176.145 177.300 -0.379 0.000 1.229 93 P CA 0.553 63.067 63.100 -0.976 0.000 0.788 93 P CB 0.077 31.301 31.700 -0.794 0.000 1.072 94 N N 0.214 118.799 118.700 -0.192 0.000 3.298 94 N HA 0.129 4.870 4.740 0.002 0.000 0.292 94 N C -0.422 175.052 175.510 -0.061 0.000 1.271 94 N CA -0.368 52.623 53.050 -0.099 0.000 1.184 94 N CB -0.388 38.057 38.487 -0.071 0.000 1.452 94 N HN 0.082 nan 8.380 nan 0.000 0.534 95 c N 1.734 120.314 118.600 -0.033 0.000 2.648 95 c HA 0.463 5.034 4.570 0.002 0.000 0.415 95 c C 1.076 175.121 174.090 -0.074 0.000 1.366 95 c CA -0.761 55.545 56.329 -0.039 0.000 1.756 95 c CB -1.506 41.083 42.510 0.131 0.000 2.549 95 c HN 0.554 nan 8.230 nan 0.000 0.597 96 A N 3.786 126.445 122.820 -0.269 0.000 2.350 96 A HA 0.856 5.177 4.320 0.002 0.000 0.324 96 A C -1.289 176.046 177.584 -0.416 0.000 1.118 96 A CA -0.363 51.565 52.037 -0.181 0.000 0.783 96 A CB 0.732 19.674 19.000 -0.096 0.000 1.236 96 A HN 0.811 nan 8.150 nan 0.000 0.457 97 Y N 0.380 120.698 120.300 0.029 0.000 2.524 97 Y HA 0.488 5.040 4.550 0.003 0.000 0.347 97 Y C 0.186 176.114 175.900 0.047 0.000 1.005 97 Y CA -0.675 57.450 58.100 0.042 0.000 1.025 97 Y CB 2.252 40.745 38.460 0.055 0.000 1.275 97 Y HN 0.714 nan 8.280 nan 0.000 0.460 98 K N 1.336 121.859 120.400 0.205 0.000 2.234 98 K HA 0.409 4.730 4.320 0.002 0.000 0.282 98 K C -0.948 175.755 176.600 0.172 0.000 1.039 98 K CA -0.225 56.150 56.287 0.147 0.000 0.928 98 K CB 0.705 33.263 32.500 0.097 0.000 1.039 98 K HN 0.699 nan 8.250 nan 0.000 0.470 99 T N 3.416 118.057 114.554 0.145 0.000 2.743 99 T HA 0.214 4.565 4.350 0.002 0.000 0.292 99 T C -0.914 173.840 174.700 0.090 0.000 0.972 99 T CA -0.339 61.849 62.100 0.147 0.000 0.967 99 T CB 1.128 70.096 68.868 0.166 0.000 0.926 99 T HN 0.529 nan 8.240 nan 0.000 0.459 100 T N 3.939 118.542 114.554 0.081 0.000 2.864 100 T HA 0.342 4.694 4.350 0.002 0.000 0.299 100 T C -0.325 174.395 174.700 0.034 0.000 1.011 100 T CA -0.732 61.397 62.100 0.049 0.000 0.975 100 T CB 1.518 70.416 68.868 0.050 0.000 0.962 100 T HN 0.413 nan 8.240 nan 0.000 0.448 101 Q N 2.475 122.282 119.800 0.011 0.000 2.261 101 Q HA 0.715 5.056 4.340 0.002 0.000 0.252 101 Q C -0.880 175.130 176.000 0.016 0.000 0.915 101 Q CA -0.252 55.553 55.803 0.003 0.000 0.915 101 Q CB 0.856 29.572 28.738 -0.037 0.000 1.204 101 Q HN 0.880 nan 8.270 nan 0.000 0.421 102 A N 4.014 126.851 122.820 0.028 0.000 2.609 102 A HA 0.664 4.985 4.320 0.002 0.000 0.291 102 A C -1.481 176.120 177.584 0.028 0.000 1.096 102 A CA -0.943 51.111 52.037 0.027 0.000 0.684 102 A CB 1.516 20.537 19.000 0.034 0.000 1.282 102 A HN 0.796 nan 8.150 nan 0.000 0.412 103 N N 1.390 120.099 118.700 0.015 0.000 2.479 103 N HA 0.467 5.208 4.740 0.002 0.000 0.261 103 N C -1.217 174.279 175.510 -0.022 0.000 0.979 103 N CA -0.178 52.870 53.050 -0.003 0.000 0.930 103 N CB 1.587 40.066 38.487 -0.014 0.000 1.172 103 N HN 0.568 nan 8.380 nan 0.000 0.499 104 K N 0.514 120.894 120.400 -0.032 0.000 2.533 104 K HA 0.356 4.677 4.320 0.002 0.000 0.272 104 K C -0.913 175.638 176.600 -0.082 0.000 0.985 104 K CA -0.765 55.508 56.287 -0.024 0.000 0.876 104 K CB 2.146 34.683 32.500 0.062 0.000 1.452 104 K HN 0.407 nan 8.250 nan 0.000 0.439 105 H N 1.948 121.040 119.070 0.037 0.000 2.722 105 H HA 0.170 4.727 4.556 0.003 0.000 0.328 105 H C 0.151 175.477 175.328 -0.004 0.000 1.067 105 H CA -0.023 56.034 56.048 0.016 0.000 1.447 105 H CB 0.454 30.218 29.762 0.002 0.000 1.469 105 H HN 0.471 nan 8.280 nan 0.000 0.544 106 I N 0.762 121.373 120.570 0.069 0.000 2.577 106 I HA 0.449 4.620 4.170 0.002 0.000 0.300 106 I C -0.334 175.671 176.117 -0.187 0.000 0.990 106 I CA -0.691 60.571 61.300 -0.062 0.000 1.283 106 I CB 1.103 39.098 38.000 -0.008 0.000 1.411 106 I HN 0.342 nan 8.210 nan 0.000 0.515 107 I N 6.116 126.440 120.570 -0.410 0.000 2.418 107 I HA 0.444 4.616 4.170 0.002 0.000 0.287 107 I C -0.399 175.408 176.117 -0.517 0.000 1.008 107 I CA -0.890 60.202 61.300 -0.348 0.000 1.104 107 I CB 1.844 39.694 38.000 -0.249 0.000 1.264 107 I HN 0.564 nan 8.210 nan 0.000 0.438 108 V N 2.678 122.406 119.914 -0.310 0.000 2.864 108 V HA 0.932 5.053 4.120 0.002 0.000 0.314 108 V C -0.057 175.980 176.094 -0.094 0.000 1.073 108 V CA -0.734 61.408 62.300 -0.264 0.000 0.956 108 V CB 1.756 33.429 31.823 -0.250 0.000 1.023 108 V HN 0.736 nan 8.190 nan 0.000 0.435 109 A N 1.888 124.691 122.820 -0.029 0.000 2.301 109 A HA 0.761 5.083 4.320 0.002 0.000 0.312 109 A C -0.130 177.392 177.584 -0.103 0.000 1.182 109 A CA -0.335 51.717 52.037 0.025 0.000 0.826 109 A CB 0.447 19.519 19.000 0.120 0.000 1.134 109 A HN 1.148 nan 8.150 nan 0.000 0.501 110 c N 1.543 120.052 118.600 -0.151 0.000 2.456 110 c HA 0.833 5.404 4.570 0.002 0.000 0.325 110 c C 0.102 173.857 174.090 -0.558 0.000 1.217 110 c CA -0.491 55.511 56.329 -0.545 0.000 1.687 110 c CB 0.829 42.711 42.510 -1.045 0.000 2.270 110 c HN 0.954 nan 8.230 nan 0.000 0.499 111 E N 0.223 120.134 120.200 -0.482 0.000 2.433 111 E HA 0.627 4.978 4.350 0.002 0.000 0.278 111 E C -0.256 176.341 176.600 -0.005 0.000 0.976 111 E CA -0.339 55.996 56.400 -0.108 0.000 0.793 111 E CB 2.347 32.034 29.700 -0.022 0.000 1.311 111 E HN 1.257 nan 8.360 nan 0.000 0.460 112 G N 1.597 110.498 108.800 0.167 0.000 2.655 112 G HA2 -0.160 3.801 3.960 0.002 0.000 0.680 112 G HA3 -0.160 3.801 3.960 0.002 0.000 0.680 112 G C -1.145 173.850 174.900 0.158 0.000 1.302 112 G CA -0.644 44.528 45.100 0.120 0.000 0.872 112 G HN 0.444 nan 8.290 nan 0.000 0.540 113 N N 1.387 120.137 118.700 0.085 0.000 2.531 113 N HA 0.602 5.343 4.740 0.002 0.000 0.268 113 N C -1.480 174.056 175.510 0.042 0.000 1.023 113 N CA -1.056 52.032 53.050 0.064 0.000 0.896 113 N CB 1.095 39.604 38.487 0.037 0.000 1.233 113 N HN 0.738 nan 8.380 nan 0.000 0.512 114 P HA 0.140 nan 4.420 nan 0.000 0.272 114 P C -0.896 176.462 177.300 0.095 0.000 1.230 114 P CA -0.203 62.930 63.100 0.055 0.000 0.788 114 P CB 0.646 32.364 31.700 0.029 0.000 0.949 115 Y N 1.915 122.178 120.300 -0.063 0.000 2.539 115 Y HA 0.335 4.886 4.550 0.002 0.000 0.352 115 Y C 0.197 176.025 175.900 -0.120 0.000 1.004 115 Y CA -0.352 57.694 58.100 -0.089 0.000 1.278 115 Y CB -0.207 38.186 38.460 -0.111 0.000 1.136 115 Y HN 0.223 nan 8.280 nan 0.000 0.528 116 V N 4.164 123.907 119.914 -0.285 0.000 3.102 116 V HA 0.739 4.860 4.120 0.002 0.000 0.312 116 V C -2.959 172.878 176.094 -0.428 0.000 1.135 116 V CA -3.340 58.785 62.300 -0.293 0.000 1.022 116 V CB 2.038 33.767 31.823 -0.157 0.000 1.056 116 V HN 0.462 nan 8.190 nan 0.000 0.436 117 P HA 0.294 nan 4.420 nan 0.000 0.271 117 P C 0.470 177.369 177.300 -0.670 0.000 1.216 117 P CA 0.254 62.883 63.100 -0.784 0.000 0.771 117 P CB 1.074 31.940 31.700 -1.390 0.000 0.864 118 V N -0.466 119.235 119.914 -0.355 0.000 3.485 118 V HA 0.306 4.427 4.120 0.002 0.000 0.280 118 V C 0.262 176.533 176.094 0.295 0.000 1.495 118 V CA 0.447 62.746 62.300 -0.001 0.000 1.018 118 V CB -0.544 31.282 31.823 0.004 0.000 0.818 118 V HN 0.598 nan 8.190 nan 0.000 0.436 119 H N -0.452 118.707 119.070 0.148 0.000 2.974 119 H HA 0.449 5.006 4.556 0.002 0.000 0.366 119 H C -2.276 173.203 175.328 0.251 0.000 1.155 119 H CA -0.685 55.511 56.048 0.248 0.000 1.186 119 H CB 2.573 32.389 29.762 0.090 0.000 1.799 119 H HN 0.224 nan 8.280 nan 0.000 0.541 120 F N 4.552 124.202 119.950 -0.501 0.000 2.391 120 F HA 0.130 4.657 4.527 0.001 0.000 0.359 120 F C 0.577 175.841 175.800 -0.894 0.000 1.122 120 F CA -0.152 57.468 58.000 -0.634 0.000 1.120 120 F CB 0.946 39.283 39.000 -1.105 0.000 1.142 120 F HN 0.672 nan 8.300 nan 0.000 0.483 121 D N 3.563 123.494 120.400 -0.781 0.000 2.269 121 D HA 0.368 5.009 4.640 0.002 0.000 0.220 121 D C -0.235 175.959 176.300 -0.177 0.000 0.962 121 D CA 1.122 54.902 54.000 -0.366 0.000 0.884 121 D CB 0.494 41.221 40.800 -0.121 0.000 1.023 121 D HN 0.594 nan 8.370 nan 0.000 0.484 122 A N -1.155 121.461 122.820 -0.341 0.000 2.544 122 A HA 0.577 4.899 4.320 0.002 0.000 0.291 122 A C -1.384 176.143 177.584 -0.095 0.000 1.055 122 A CA -0.287 51.706 52.037 -0.073 0.000 0.651 122 A CB 0.767 19.737 19.000 -0.050 0.000 1.296 122 A HN 0.159 nan 8.150 nan 0.000 0.431 123 S N -0.588 115.169 115.700 0.095 0.000 2.542 123 S HA 0.904 5.375 4.470 0.002 0.000 0.293 123 S C -0.237 174.408 174.600 0.076 0.000 1.089 123 S CA 0.006 58.267 58.200 0.102 0.000 0.961 123 S CB 1.163 64.485 63.200 0.204 0.000 1.062 123 S HN 2.310 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.967 119.914 0.088 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.350 62.300 0.084 0.000 1.235 124 V CB 0.000 31.844 31.823 0.035 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556