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 3a6t_1_A DATA FIRST_RESID 3 DATA SEQUENCE KLQIAVGIIR NENNEIFITR RAADAHMANK LEFPGGKIEM GETPEQAVVR DATA SEQUENCE ELQEEVGITP QHFSLFEKLE YEFPDRHITL WFWLVERWEG EPWGKEGQPG DATA SEQUENCE EWMSLVGLNA DDFPPANEPV IAKLKRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.669 176.600 0.115 0.000 0.988 3 K CA 0.000 56.376 56.287 0.149 0.000 0.838 3 K CB 0.000 32.578 32.500 0.129 0.000 1.064 4 L N 2.230 123.526 121.223 0.121 0.000 2.354 4 L HA 0.477 4.824 4.340 0.012 0.000 0.269 4 L C -0.447 176.501 176.870 0.131 0.000 1.005 4 L CA -1.108 53.790 54.840 0.096 0.000 0.819 4 L CB 2.024 44.119 42.059 0.060 0.000 1.311 4 L HN 0.354 nan 8.230 nan 0.000 0.423 5 Q N 3.828 123.710 119.800 0.137 0.000 2.348 5 Q HA 0.531 4.879 4.340 0.012 0.000 0.265 5 Q C -0.992 175.106 176.000 0.163 0.000 0.998 5 Q CA -0.503 55.428 55.803 0.213 0.000 0.831 5 Q CB 2.687 31.551 28.738 0.211 0.000 1.251 5 Q HN 0.348 nan 8.270 nan 0.000 0.456 6 I N 1.522 122.218 120.570 0.211 0.000 2.433 6 I HA 0.562 4.740 4.170 0.012 0.000 0.292 6 I C -0.192 176.031 176.117 0.177 0.000 1.001 6 I CA -0.912 60.468 61.300 0.132 0.000 1.119 6 I CB 1.552 39.600 38.000 0.080 0.000 1.289 6 I HN 0.461 nan 8.210 nan 0.000 0.438 7 A N 6.731 129.616 122.820 0.109 0.000 2.303 7 A HA 0.804 5.131 4.320 0.012 0.000 0.320 7 A C -0.448 177.211 177.584 0.126 0.000 1.192 7 A CA -0.493 51.657 52.037 0.187 0.000 0.821 7 A CB 1.413 20.492 19.000 0.132 0.000 1.188 7 A HN 0.655 nan 8.150 nan 0.000 0.492 8 V N -0.058 119.952 119.914 0.159 0.000 2.962 8 V HA 0.995 5.123 4.120 0.012 0.000 0.313 8 V C 0.022 176.222 176.094 0.177 0.000 1.099 8 V CA -0.175 62.198 62.300 0.122 0.000 0.971 8 V CB 1.684 33.569 31.823 0.103 0.000 1.028 8 V HN 1.396 nan 8.190 nan 0.000 0.430 9 G N 2.444 111.306 108.800 0.104 0.000 2.470 9 G HA2 0.684 4.652 3.960 0.012 0.000 0.320 9 G HA3 0.684 4.652 3.960 0.012 0.000 0.320 9 G C -0.815 174.069 174.900 -0.028 0.000 1.245 9 G CA -0.814 44.307 45.100 0.036 0.000 0.935 9 G HN 0.870 nan 8.290 nan 0.000 0.476 10 I N 3.224 123.703 120.570 -0.151 0.000 2.282 10 I HA 0.202 4.380 4.170 0.012 0.000 0.290 10 I C -0.150 175.917 176.117 -0.083 0.000 1.090 10 I CA -0.266 60.853 61.300 -0.301 0.000 1.231 10 I CB 0.792 38.449 38.000 -0.573 0.000 1.434 10 I HN 0.246 nan 8.210 nan 0.000 0.487 11 I N 6.706 127.260 120.570 -0.028 0.000 2.294 11 I HA 0.252 4.430 4.170 0.012 0.000 0.295 11 I C 0.471 176.694 176.117 0.176 0.000 1.098 11 I CA -0.119 61.142 61.300 -0.064 0.000 1.277 11 I CB 0.236 38.030 38.000 -0.344 0.000 1.434 11 I HN 0.529 nan 8.210 nan 0.000 0.498 12 R N 5.988 126.690 120.500 0.336 0.000 2.387 12 R HA 0.345 4.692 4.340 0.012 0.000 0.314 12 R C -0.269 176.391 176.300 0.600 0.000 0.958 12 R CA -0.639 55.725 56.100 0.440 0.000 0.846 12 R CB 0.897 31.335 30.300 0.230 0.000 1.147 12 R HN 0.706 nan 8.270 nan 0.000 0.447 13 N N 1.844 120.867 118.700 0.539 0.000 2.418 13 N HA -0.027 4.720 4.740 0.012 0.000 0.283 13 N C 0.270 175.849 175.510 0.116 0.000 1.267 13 N CA -0.382 52.839 53.050 0.284 0.000 0.975 13 N CB 0.365 38.766 38.487 -0.143 0.000 1.167 13 N HN 0.712 nan 8.380 nan 0.000 0.581 14 E N -1.579 118.628 120.200 0.011 0.000 2.472 14 E HA -0.119 4.238 4.350 0.012 0.000 0.200 14 E C -0.037 176.564 176.600 0.003 0.000 1.046 14 E CA 0.824 57.225 56.400 0.001 0.000 0.871 14 E CB -0.666 29.013 29.700 -0.035 0.000 0.806 14 E HN 0.619 nan 8.360 nan 0.000 0.533 15 N N 1.007 119.701 118.700 -0.010 0.000 2.295 15 N HA 0.030 4.777 4.740 0.012 0.000 0.221 15 N C -0.487 175.049 175.510 0.044 0.000 1.129 15 N CA -0.153 52.897 53.050 0.000 0.000 0.836 15 N CB 0.129 38.595 38.487 -0.035 0.000 1.040 15 N HN 0.082 nan 8.380 nan 0.000 0.494 16 N N 1.658 120.402 118.700 0.073 0.000 2.735 16 N HA -0.199 4.548 4.740 0.012 0.000 0.248 16 N C -1.365 174.230 175.510 0.141 0.000 1.083 16 N CA 0.907 54.016 53.050 0.098 0.000 0.703 16 N CB -0.830 37.699 38.487 0.069 0.000 1.005 16 N HN 0.462 nan 8.380 nan 0.000 0.550 17 E N -0.167 120.157 120.200 0.208 0.000 2.227 17 E HA 0.514 4.871 4.350 0.012 0.000 0.268 17 E C -0.111 176.807 176.600 0.529 0.000 0.907 17 E CA -0.924 55.675 56.400 0.330 0.000 0.786 17 E CB 1.294 31.197 29.700 0.339 0.000 1.191 17 E HN 0.106 nan 8.360 nan 0.000 0.411 18 I N 2.064 122.906 120.570 0.453 0.000 2.474 18 I HA 0.257 4.434 4.170 0.012 0.000 0.294 18 I C -0.508 175.678 176.117 0.115 0.000 1.005 18 I CA -0.740 60.769 61.300 0.348 0.000 1.113 18 I CB 0.907 39.063 38.000 0.259 0.000 1.289 18 I HN 0.544 nan 8.210 nan 0.000 0.436 19 F N 6.731 126.439 119.950 -0.403 0.000 2.438 19 F HA 0.402 4.939 4.527 0.018 0.000 0.360 19 F C -0.209 175.401 175.800 -0.316 0.000 1.118 19 F CA -0.180 57.334 58.000 -0.809 0.000 1.164 19 F CB 0.280 38.549 39.000 -1.217 0.000 1.131 19 F HN 0.139 nan 8.300 nan 0.000 0.527 20 I N 5.136 125.295 120.570 -0.684 0.000 2.474 20 I HA 0.328 4.505 4.170 0.012 0.000 0.294 20 I C 0.142 175.918 176.117 -0.569 0.000 1.005 20 I CA -0.454 60.603 61.300 -0.405 0.000 1.113 20 I CB 1.724 39.597 38.000 -0.212 0.000 1.289 20 I HN 0.549 nan 8.210 nan 0.000 0.436 21 T N 3.247 117.590 114.554 -0.352 0.000 2.942 21 T HA 0.674 5.031 4.350 0.012 0.000 0.289 21 T C -0.262 174.275 174.700 -0.271 0.000 1.044 21 T CA -0.949 60.972 62.100 -0.298 0.000 1.023 21 T CB 2.580 71.348 68.868 -0.166 0.000 1.123 21 T HN 0.604 nan 8.240 nan 0.000 0.512 22 R N 0.325 120.687 120.500 -0.229 0.000 2.494 22 R HA 0.470 4.817 4.340 0.012 0.000 0.305 22 R C -0.268 175.932 176.300 -0.168 0.000 0.959 22 R CA -0.814 55.153 56.100 -0.222 0.000 0.864 22 R CB 1.123 31.300 30.300 -0.205 0.000 1.159 22 R HN 0.663 nan 8.270 nan 0.000 0.446 23 R N 1.866 122.267 120.500 -0.165 0.000 2.594 23 R HA 0.229 4.577 4.340 0.012 0.000 0.272 23 R C 0.051 176.284 176.300 -0.111 0.000 1.074 23 R CA -0.125 55.899 56.100 -0.126 0.000 1.105 23 R CB 0.826 31.052 30.300 -0.124 0.000 1.008 23 R HN 0.633 nan 8.270 nan 0.000 0.472 24 A N 1.638 124.404 122.820 -0.090 0.000 2.466 24 A HA 0.231 4.558 4.320 0.012 0.000 0.238 24 A C 1.259 178.798 177.584 -0.075 0.000 1.074 24 A CA 0.473 52.465 52.037 -0.076 0.000 0.774 24 A CB 0.185 19.147 19.000 -0.062 0.000 1.015 24 A HN 0.926 nan 8.150 nan 0.000 0.498 25 A N 0.760 123.541 122.820 -0.066 0.000 2.070 25 A HA -0.067 4.260 4.320 0.012 0.000 0.220 25 A C 1.166 178.718 177.584 -0.054 0.000 1.159 25 A CA 1.819 53.819 52.037 -0.062 0.000 0.656 25 A CB -0.438 18.531 19.000 -0.052 0.000 0.800 25 A HN 0.873 nan 8.150 nan 0.000 0.453 26 D N -1.002 119.369 120.400 -0.047 0.000 2.388 26 D HA 0.473 5.120 4.640 0.012 0.000 0.221 26 D C 0.384 176.664 176.300 -0.034 0.000 1.133 26 D CA 0.464 54.441 54.000 -0.037 0.000 0.831 26 D CB -0.307 40.475 40.800 -0.030 0.000 0.962 26 D HN 0.330 nan 8.370 nan 0.000 0.502 27 A N -0.025 122.768 122.820 -0.045 0.000 2.269 27 A HA 0.391 4.718 4.320 0.012 0.000 0.327 27 A C -0.144 177.420 177.584 -0.033 0.000 1.112 27 A CA -0.717 51.301 52.037 -0.032 0.000 0.865 27 A CB 0.576 19.550 19.000 -0.043 0.000 1.227 27 A HN 0.393 nan 8.150 nan 0.000 0.498 28 H N 1.093 120.097 119.070 -0.111 0.000 2.897 28 H HA 0.073 4.636 4.556 0.012 0.000 0.347 28 H C -0.065 175.158 175.328 -0.176 0.000 1.068 28 H CA 0.819 56.774 56.048 -0.155 0.000 1.426 28 H CB 0.210 29.852 29.762 -0.200 0.000 1.410 28 H HN 0.619 nan 8.280 nan 0.000 0.597 29 M N 1.706 120.887 119.600 -0.699 0.000 2.297 29 M HA -0.198 4.290 4.480 0.012 0.000 0.200 29 M C 0.042 176.199 176.300 -0.238 0.000 0.414 29 M CA 0.828 55.854 55.300 -0.456 0.000 0.449 29 M CB -2.482 29.872 32.600 -0.410 0.000 1.436 29 M HN 0.695 nan 8.290 nan 0.000 0.912 30 A N 0.668 123.373 122.820 -0.192 0.000 2.531 30 A HA 0.349 4.676 4.320 0.012 0.000 0.236 30 A C 1.280 178.786 177.584 -0.129 0.000 1.062 30 A CA 1.133 53.091 52.037 -0.132 0.000 0.760 30 A CB -0.173 18.767 19.000 -0.102 0.000 0.995 30 A HN 0.837 nan 8.150 nan 0.000 0.501 31 N N -1.366 117.260 118.700 -0.124 0.000 2.900 31 N HA -0.156 4.591 4.740 0.012 0.000 0.240 31 N C -0.333 175.075 175.510 -0.169 0.000 0.953 31 N CA 1.449 54.420 53.050 -0.131 0.000 0.950 31 N CB -0.808 37.614 38.487 -0.108 0.000 1.102 31 N HN 0.641 nan 8.380 nan 0.000 0.593 32 K N 1.262 121.550 120.400 -0.187 0.000 2.154 32 K HA 0.314 4.641 4.320 0.012 0.000 0.264 32 K C 0.601 176.991 176.600 -0.351 0.000 1.008 32 K CA -0.241 55.899 56.287 -0.245 0.000 0.937 32 K CB 0.844 33.228 32.500 -0.194 0.000 1.002 32 K HN 0.145 nan 8.250 nan 0.000 0.469 33 L N 1.832 122.700 121.223 -0.592 0.000 2.436 33 L HA 0.183 4.531 4.340 0.012 0.000 0.265 33 L C 0.816 177.214 176.870 -0.786 0.000 1.168 33 L CA 0.123 54.456 54.840 -0.845 0.000 0.815 33 L CB 0.476 41.677 42.059 -1.430 0.000 1.109 33 L HN 0.735 nan 8.230 nan 0.000 0.462 34 E N 0.538 120.444 120.200 -0.490 0.000 2.437 34 E HA 0.438 4.796 4.350 0.012 0.000 0.280 34 E C -1.664 174.874 176.600 -0.104 0.000 1.044 34 E CA -0.889 55.398 56.400 -0.188 0.000 0.826 34 E CB 1.089 30.735 29.700 -0.090 0.000 1.358 34 E HN 0.108 nan 8.360 nan 0.000 0.459 35 F N 0.733 120.813 119.950 0.216 0.000 2.404 35 F HA 0.398 4.933 4.527 0.013 0.000 0.345 35 F C -2.013 173.825 175.800 0.064 0.000 1.110 35 F CA -2.429 55.660 58.000 0.147 0.000 1.130 35 F CB 0.753 39.875 39.000 0.203 0.000 1.129 35 F HN 0.226 nan 8.300 nan 0.000 0.500 36 P HA 0.309 nan 4.420 nan 0.000 0.265 36 P C 0.052 177.394 177.300 0.070 0.000 1.193 36 P CA 0.291 63.439 63.100 0.079 0.000 0.765 36 P CB 0.654 32.374 31.700 0.033 0.000 0.823 37 G N 0.451 109.268 108.800 0.029 0.000 2.340 37 G HA2 0.610 4.577 3.960 0.012 0.000 0.299 37 G HA3 0.610 4.577 3.960 0.012 0.000 0.299 37 G C -1.201 173.698 174.900 -0.001 0.000 1.291 37 G CA -0.024 45.087 45.100 0.018 0.000 0.841 37 G HN 0.741 nan 8.290 nan 0.000 0.500 38 G N -1.138 107.661 108.800 -0.001 0.000 2.430 38 G HA2 0.565 4.533 3.960 0.012 0.000 0.300 38 G HA3 0.565 4.533 3.960 0.012 0.000 0.300 38 G C -1.211 173.688 174.900 -0.001 0.000 1.330 38 G CA -0.314 44.781 45.100 -0.008 0.000 0.813 38 G HN 0.678 nan 8.290 nan 0.000 0.487 39 K N 0.157 120.554 120.400 -0.005 0.000 2.401 39 K HA 0.318 4.645 4.320 0.012 0.000 0.278 39 K C 0.033 176.624 176.600 -0.015 0.000 1.018 39 K CA -0.274 56.014 56.287 0.002 0.000 0.981 39 K CB 0.265 32.765 32.500 -0.000 0.000 0.933 39 K HN 0.305 nan 8.250 nan 0.000 0.477 40 I N 4.951 125.511 120.570 -0.016 0.000 2.436 40 I HA 0.003 4.181 4.170 0.012 0.000 0.289 40 I C 0.470 176.568 176.117 -0.033 0.000 1.083 40 I CA 0.016 61.284 61.300 -0.052 0.000 1.372 40 I CB 0.746 38.690 38.000 -0.094 0.000 1.408 40 I HN 0.629 nan 8.210 nan 0.000 0.516 41 E N 5.166 125.343 120.200 -0.038 0.000 2.345 41 E HA 0.270 4.627 4.350 0.012 0.000 0.259 41 E C -0.245 176.341 176.600 -0.023 0.000 1.117 41 E CA -1.033 55.352 56.400 -0.025 0.000 0.913 41 E CB 0.891 30.574 29.700 -0.027 0.000 1.057 41 E HN 0.373 nan 8.360 nan 0.000 0.432 42 M N 1.040 120.633 119.600 -0.012 0.000 2.248 42 M HA 0.149 4.636 4.480 0.012 0.000 0.345 42 M C 0.854 177.146 176.300 -0.014 0.000 1.243 42 M CA 1.270 56.565 55.300 -0.008 0.000 1.090 42 M CB -0.174 32.424 32.600 -0.002 0.000 1.683 42 M HN 0.716 nan 8.290 nan 0.000 0.450 43 G N 2.778 111.570 108.800 -0.013 0.000 2.162 43 G HA2 -0.264 3.703 3.960 0.012 0.000 0.260 43 G HA3 -0.264 3.703 3.960 0.012 0.000 0.260 43 G C -0.099 174.786 174.900 -0.025 0.000 0.976 43 G CA 0.497 45.588 45.100 -0.015 0.000 0.655 43 G HN 0.917 nan 8.290 nan 0.000 0.533 44 E N 0.612 120.791 120.200 -0.036 0.000 2.266 44 E HA 0.615 4.972 4.350 0.012 0.000 0.268 44 E C 0.578 177.132 176.600 -0.076 0.000 0.879 44 E CA -0.099 56.269 56.400 -0.053 0.000 0.762 44 E CB 1.308 30.973 29.700 -0.059 0.000 1.199 44 E HN 0.325 nan 8.360 nan 0.000 0.422 45 T N 0.805 115.306 114.554 -0.088 0.000 2.874 45 T HA 0.339 4.696 4.350 0.012 0.000 0.281 45 T C -1.649 172.935 174.700 -0.194 0.000 0.994 45 T CA -1.478 60.549 62.100 -0.121 0.000 1.015 45 T CB 1.295 70.111 68.868 -0.087 0.000 1.028 45 T HN 0.323 nan 8.240 nan 0.000 0.523 46 P HA -0.058 nan 4.420 nan 0.000 0.218 46 P C 0.943 178.084 177.300 -0.265 0.000 1.149 46 P CA 1.075 63.946 63.100 -0.381 0.000 0.817 46 P CB 0.163 31.302 31.700 -0.935 0.000 0.785 47 E N 0.203 120.241 120.200 -0.270 0.000 2.072 47 E HA -0.154 4.204 4.350 0.012 0.000 0.191 47 E C 2.361 178.817 176.600 -0.240 0.000 0.985 47 E CA 1.172 57.335 56.400 -0.396 0.000 0.801 47 E CB -0.674 28.894 29.700 -0.219 0.000 0.750 47 E HN 0.391 nan 8.360 nan 0.000 0.452 48 Q N -0.020 119.682 119.800 -0.163 0.000 2.172 48 Q HA -0.022 4.325 4.340 0.012 0.000 0.200 48 Q C 2.203 178.111 176.000 -0.155 0.000 0.964 48 Q CA 1.108 56.839 55.803 -0.121 0.000 0.855 48 Q CB -0.119 28.568 28.738 -0.085 0.000 0.918 48 Q HN 0.284 nan 8.270 nan 0.000 0.444 49 A N 0.531 123.244 122.820 -0.178 0.000 1.877 49 A HA -0.151 4.176 4.320 0.012 0.000 0.216 49 A C 2.263 179.734 177.584 -0.187 0.000 1.186 49 A CA 1.424 53.367 52.037 -0.157 0.000 0.620 49 A CB -0.950 17.964 19.000 -0.143 0.000 0.822 49 A HN 0.275 nan 8.150 nan 0.000 0.443 50 V N -0.305 119.432 119.914 -0.294 0.000 2.407 50 V HA -0.182 3.946 4.120 0.012 0.000 0.248 50 V C 2.435 178.311 176.094 -0.363 0.000 1.055 50 V CA 2.213 64.302 62.300 -0.353 0.000 1.049 50 V CB -0.300 31.127 31.823 -0.660 0.000 0.662 50 V HN 0.330 nan 8.190 nan 0.000 0.455 51 V N 0.409 120.106 119.914 -0.362 0.000 2.307 51 V HA -0.240 3.888 4.120 0.012 0.000 0.245 51 V C 2.595 178.596 176.094 -0.154 0.000 1.045 51 V CA 2.585 64.737 62.300 -0.247 0.000 1.024 51 V CB -0.838 30.902 31.823 -0.138 0.000 0.651 51 V HN 0.591 nan 8.190 nan 0.000 0.449 52 R N -0.107 120.315 120.500 -0.130 0.000 2.073 52 R HA -0.174 4.174 4.340 0.012 0.000 0.234 52 R C 2.327 178.569 176.300 -0.097 0.000 1.134 52 R CA 1.702 57.746 56.100 -0.093 0.000 0.952 52 R CB -0.220 30.032 30.300 -0.080 0.000 0.850 52 R HN 0.481 nan 8.270 nan 0.000 0.433 53 E N 0.572 120.707 120.200 -0.109 0.000 2.085 53 E HA -0.196 4.162 4.350 0.012 0.000 0.194 53 E C 2.023 178.557 176.600 -0.111 0.000 0.994 53 E CA 1.021 57.363 56.400 -0.097 0.000 0.801 53 E CB -0.160 29.490 29.700 -0.083 0.000 0.743 53 E HN 0.259 nan 8.360 nan 0.000 0.453 54 L N 1.177 122.317 121.223 -0.137 0.000 2.141 54 L HA -0.149 4.198 4.340 0.012 0.000 0.209 54 L C 2.377 179.164 176.870 -0.139 0.000 1.094 54 L CA 1.418 56.166 54.840 -0.154 0.000 0.763 54 L CB -0.522 41.421 42.059 -0.193 0.000 0.908 54 L HN 0.097 nan 8.230 nan 0.000 0.437 55 Q N -0.899 118.837 119.800 -0.106 0.000 2.079 55 Q HA -0.203 4.145 4.340 0.012 0.000 0.200 55 Q C 2.100 178.053 176.000 -0.078 0.000 0.974 55 Q CA 1.526 57.288 55.803 -0.068 0.000 0.840 55 Q CB -0.083 28.629 28.738 -0.043 0.000 0.898 55 Q HN 0.558 nan 8.270 nan 0.000 0.430 56 E N 0.615 120.762 120.200 -0.090 0.000 2.028 56 E HA -0.162 4.196 4.350 0.012 0.000 0.191 56 E C 1.936 178.448 176.600 -0.147 0.000 0.988 56 E CA 0.918 57.260 56.400 -0.097 0.000 0.799 56 E CB 0.132 29.783 29.700 -0.083 0.000 0.755 56 E HN 0.340 nan 8.360 nan 0.000 0.447 57 E N -0.023 120.084 120.200 -0.155 0.000 2.076 57 E HA -0.098 4.260 4.350 0.012 0.000 0.190 57 E C 1.839 178.271 176.600 -0.281 0.000 0.979 57 E CA 1.459 57.746 56.400 -0.189 0.000 0.807 57 E CB 0.499 30.122 29.700 -0.129 0.000 0.761 57 E HN 0.220 nan 8.360 nan 0.000 0.454 58 V N -4.115 115.631 119.914 -0.279 0.000 3.330 58 V HA 0.486 4.613 4.120 0.012 0.000 0.309 58 V C 0.892 176.805 176.094 -0.301 0.000 1.481 58 V CA 0.188 62.259 62.300 -0.381 0.000 1.068 58 V CB 0.351 31.947 31.823 -0.378 0.000 0.935 58 V HN 0.234 nan 8.190 nan 0.000 0.453 59 G N 1.989 110.690 108.800 -0.165 0.000 2.221 59 G HA2 -0.245 3.722 3.960 0.012 0.000 0.265 59 G HA3 -0.245 3.722 3.960 0.012 0.000 0.265 59 G C -0.062 174.880 174.900 0.070 0.000 1.041 59 G CA 0.794 45.931 45.100 0.061 0.000 0.807 59 G HN 1.523 nan 8.290 nan 0.000 0.502 60 I N -3.629 116.920 120.570 -0.035 0.000 2.892 60 I HA 0.856 5.033 4.170 0.012 0.000 0.306 60 I C -0.311 175.814 176.117 0.012 0.000 1.078 60 I CA -1.188 60.118 61.300 0.010 0.000 1.032 60 I CB 2.420 40.333 38.000 -0.145 0.000 1.229 60 I HN -0.082 nan 8.210 nan 0.000 0.435 61 T N 4.617 119.234 114.554 0.104 0.000 2.821 61 T HA 0.439 4.796 4.350 0.012 0.000 0.307 61 T C -2.574 172.215 174.700 0.148 0.000 1.034 61 T CA -1.098 61.050 62.100 0.081 0.000 0.953 61 T CB 1.082 70.003 68.868 0.088 0.000 0.968 61 T HN 0.446 nan 8.240 nan 0.000 0.462 62 P HA 0.198 nan 4.420 nan 0.000 0.268 62 P C -0.608 176.875 177.300 0.304 0.000 1.204 62 P CA -0.155 63.008 63.100 0.104 0.000 0.768 62 P CB 0.483 31.983 31.700 -0.335 0.000 0.842 63 Q N 1.050 121.103 119.800 0.421 0.000 2.372 63 Q HA 0.312 4.660 4.340 0.012 0.000 0.273 63 Q C -0.751 175.509 176.000 0.433 0.000 1.078 63 Q CA -0.780 55.253 55.803 0.383 0.000 0.806 63 Q CB 1.496 30.375 28.738 0.235 0.000 1.332 63 Q HN 0.480 nan 8.270 nan 0.000 0.435 64 H N 1.051 120.196 119.070 0.126 0.000 2.592 64 H HA -0.214 4.347 4.556 0.009 0.000 0.323 64 H C -1.577 173.823 175.328 0.120 0.000 1.117 64 H CA 0.381 56.441 56.048 0.021 0.000 1.120 64 H CB -1.300 28.492 29.762 0.050 0.000 1.561 64 H HN 0.463 nan 8.280 nan 0.000 0.409 65 F N -0.772 119.198 119.950 0.033 0.000 2.457 65 F HA 0.796 5.322 4.527 -0.003 0.000 0.330 65 F C 0.280 176.163 175.800 0.138 0.000 1.069 65 F CA -0.622 57.426 58.000 0.079 0.000 1.009 65 F CB 1.179 40.260 39.000 0.135 0.000 1.276 65 F HN 0.275 nan 8.300 nan 0.000 0.492 66 S N 0.790 116.769 115.700 0.465 0.000 2.599 66 S HA 0.652 5.129 4.470 0.012 0.000 0.287 66 S C -1.380 173.568 174.600 0.581 0.000 1.105 66 S CA -0.904 57.544 58.200 0.414 0.000 0.899 66 S CB 1.712 65.029 63.200 0.196 0.000 1.100 66 S HN 0.928 nan 8.310 nan 0.000 0.482 67 L N 2.747 124.155 121.223 0.307 0.000 2.342 67 L HA 0.436 4.783 4.340 0.012 0.000 0.285 67 L C 0.342 177.226 176.870 0.024 0.000 1.095 67 L CA -0.461 54.292 54.840 -0.146 0.000 0.843 67 L CB -0.270 41.553 42.059 -0.394 0.000 1.201 67 L HN 0.847 nan 8.230 nan 0.000 0.445 68 F N 3.046 122.951 119.950 -0.076 0.000 2.234 68 F HA 0.166 4.700 4.527 0.011 0.000 0.296 68 F C 0.825 176.566 175.800 -0.097 0.000 1.089 68 F CA 0.781 58.748 58.000 -0.056 0.000 1.343 68 F CB 0.381 39.354 39.000 -0.045 0.000 1.040 68 F HN 0.672 nan 8.300 nan 0.000 0.498 69 E N -0.077 120.094 120.200 -0.050 0.000 2.388 69 E HA 0.261 4.619 4.350 0.012 0.000 0.282 69 E C -1.667 174.912 176.600 -0.035 0.000 1.026 69 E CA -0.801 55.518 56.400 -0.135 0.000 0.820 69 E CB 1.228 30.811 29.700 -0.194 0.000 1.226 69 E HN 0.001 nan 8.360 nan 0.000 0.432 70 K N 3.884 124.186 120.400 -0.163 0.000 2.507 70 K HA 0.622 4.949 4.320 0.012 0.000 0.251 70 K C -1.616 174.865 176.600 -0.199 0.000 0.943 70 K CA -0.756 55.345 56.287 -0.310 0.000 0.794 70 K CB 0.713 32.815 32.500 -0.663 0.000 1.188 70 K HN 0.454 nan 8.250 nan 0.000 0.428 71 L N -0.236 120.927 121.223 -0.101 0.000 2.491 71 L HA 0.650 4.998 4.340 0.012 0.000 0.254 71 L C -1.285 175.565 176.870 -0.034 0.000 1.048 71 L CA -0.748 54.067 54.840 -0.041 0.000 0.855 71 L CB 1.777 43.865 42.059 0.049 0.000 1.466 71 L HN 0.555 nan 8.230 nan 0.000 0.409 72 E N 0.035 120.222 120.200 -0.021 0.000 2.212 72 E HA 0.557 4.914 4.350 0.012 0.000 0.268 72 E C -2.047 174.524 176.600 -0.049 0.000 0.902 72 E CA -0.624 55.737 56.400 -0.065 0.000 0.779 72 E CB 2.643 32.347 29.700 0.008 0.000 1.172 72 E HN 0.620 nan 8.360 nan 0.000 0.409 73 Y N 1.088 121.190 120.300 -0.330 0.000 2.457 73 Y HA 0.202 4.760 4.550 0.012 0.000 0.343 73 Y C -1.113 174.545 175.900 -0.403 0.000 0.994 73 Y CA -0.726 57.173 58.100 -0.336 0.000 1.031 73 Y CB 1.717 39.942 38.460 -0.393 0.000 1.246 73 Y HN 0.463 nan 8.280 nan 0.000 0.449 74 E N 6.023 125.788 120.200 -0.726 0.000 2.055 74 E HA 0.273 4.630 4.350 0.012 0.000 0.274 74 E C -1.370 175.015 176.600 -0.359 0.000 0.949 74 E CA -0.414 55.813 56.400 -0.288 0.000 0.775 74 E CB 0.513 30.154 29.700 -0.098 0.000 1.097 74 E HN 0.518 nan 8.360 nan 0.000 0.404 75 F N 4.331 124.359 119.950 0.131 0.000 2.368 75 F HA 0.237 4.771 4.527 0.011 0.000 0.315 75 F C -0.844 175.043 175.800 0.145 0.000 1.145 75 F CA -1.811 56.346 58.000 0.261 0.000 1.095 75 F CB 0.359 39.580 39.000 0.368 0.000 1.286 75 F HN 0.477 nan 8.300 nan 0.000 0.530 76 P HA -0.176 nan 4.420 nan 0.000 0.218 76 P C 0.196 177.599 177.300 0.172 0.000 1.146 76 P CA 1.815 65.042 63.100 0.211 0.000 0.813 76 P CB 0.057 31.869 31.700 0.187 0.000 0.778 77 D N -1.708 118.813 120.400 0.201 0.000 2.540 77 D HA 0.061 4.708 4.640 0.012 0.000 0.229 77 D C 0.529 176.891 176.300 0.103 0.000 1.250 77 D CA -0.319 53.754 54.000 0.122 0.000 0.817 77 D CB 0.275 41.127 40.800 0.087 0.000 1.060 77 D HN 0.289 nan 8.370 nan 0.000 0.508 78 R N -1.342 119.261 120.500 0.171 0.000 2.664 78 R HA 0.493 4.841 4.340 0.012 0.000 0.266 78 R C -2.042 174.425 176.300 0.278 0.000 1.046 78 R CA -0.828 55.365 56.100 0.155 0.000 0.885 78 R CB 0.569 30.875 30.300 0.010 0.000 1.254 78 R HN -0.019 nan 8.270 nan 0.000 0.465 79 H N 2.811 121.962 119.070 0.135 0.000 2.481 79 H HA 0.628 5.192 4.556 0.012 0.000 0.333 79 H C -0.510 174.915 175.328 0.162 0.000 1.066 79 H CA -0.639 55.490 56.048 0.134 0.000 1.209 79 H CB 1.134 30.934 29.762 0.063 0.000 1.445 79 H HN 0.626 nan 8.280 nan 0.000 0.488 80 I N 1.566 122.047 120.570 -0.148 0.000 2.730 80 I HA 0.569 4.746 4.170 0.012 0.000 0.298 80 I C -1.209 174.854 176.117 -0.091 0.000 1.089 80 I CA -0.720 60.581 61.300 0.002 0.000 1.041 80 I CB 2.695 40.807 38.000 0.186 0.000 1.235 80 I HN 0.421 nan 8.210 nan 0.000 0.423 81 T N 6.674 121.247 114.554 0.033 0.000 2.758 81 T HA 0.578 4.936 4.350 0.012 0.000 0.285 81 T C -0.321 174.416 174.700 0.062 0.000 0.981 81 T CA -0.321 61.790 62.100 0.019 0.000 0.965 81 T CB 0.984 69.905 68.868 0.088 0.000 0.927 81 T HN 0.387 nan 8.240 nan 0.000 0.448 82 L N 3.394 124.591 121.223 -0.043 0.000 2.307 82 L HA 0.529 4.877 4.340 0.012 0.000 0.284 82 L C -1.002 175.709 176.870 -0.264 0.000 1.023 82 L CA -0.791 53.964 54.840 -0.141 0.000 0.810 82 L CB 1.316 43.196 42.059 -0.299 0.000 1.231 82 L HN 0.656 nan 8.230 nan 0.000 0.423 83 W N 3.710 124.819 121.300 -0.319 0.000 2.278 83 W HA 0.412 5.083 4.660 0.019 0.000 0.317 83 W C -0.799 175.447 176.519 -0.456 0.000 1.030 83 W CA -0.441 56.715 57.345 -0.315 0.000 1.334 83 W CB 0.522 29.914 29.460 -0.114 0.000 1.215 83 W HN 0.162 nan 8.180 nan 0.000 0.405 84 F N 2.817 122.699 119.950 -0.113 0.000 2.375 84 F HA 0.312 4.847 4.527 0.013 0.000 0.362 84 F C -0.097 175.619 175.800 -0.140 0.000 1.129 84 F CA -0.839 57.120 58.000 -0.069 0.000 1.154 84 F CB 0.295 39.285 39.000 -0.017 0.000 1.205 84 F HN 0.142 nan 8.300 nan 0.000 0.513 85 W N 5.269 126.691 121.300 0.204 0.000 2.390 85 W HA 0.514 5.192 4.660 0.031 0.000 0.312 85 W C -0.662 175.906 176.519 0.083 0.000 1.123 85 W CA -0.983 56.479 57.345 0.195 0.000 1.202 85 W CB 0.952 30.487 29.460 0.126 0.000 1.251 85 W HN 0.172 nan 8.180 nan 0.000 0.511 86 L N 5.185 126.612 121.223 0.341 0.000 2.278 86 L HA 0.480 4.827 4.340 0.012 0.000 0.287 86 L C -0.668 176.351 176.870 0.248 0.000 1.072 86 L CA -0.338 54.585 54.840 0.138 0.000 0.819 86 L CB 0.401 42.506 42.059 0.077 0.000 1.176 86 L HN 0.224 nan 8.230 nan 0.000 0.435 87 V N 6.259 126.284 119.914 0.184 0.000 2.313 87 V HA 0.342 4.469 4.120 0.012 0.000 0.278 87 V C 0.524 176.855 176.094 0.395 0.000 1.017 87 V CA -0.290 62.173 62.300 0.271 0.000 0.823 87 V CB 0.883 32.785 31.823 0.132 0.000 1.010 87 V HN 0.860 nan 8.190 nan 0.000 0.443 88 E N 3.351 123.790 120.200 0.399 0.000 2.511 88 E HA 0.225 4.583 4.350 0.012 0.000 0.209 88 E C 0.684 177.447 176.600 0.271 0.000 0.986 88 E CA -0.135 56.496 56.400 0.385 0.000 0.974 88 E CB 1.078 30.911 29.700 0.221 0.000 1.030 88 E HN 0.564 nan 8.360 nan 0.000 0.490 89 R N 0.852 121.552 120.500 0.334 0.000 2.621 89 R HA 0.444 4.791 4.340 0.012 0.000 0.284 89 R C -2.054 174.439 176.300 0.322 0.000 0.998 89 R CA -0.681 55.478 56.100 0.098 0.000 0.895 89 R CB 1.211 31.589 30.300 0.129 0.000 1.195 89 R HN 0.042 nan 8.270 nan 0.000 0.450 90 W N 1.122 122.484 121.300 0.104 0.000 3.057 90 W HA 0.378 5.038 4.660 0.001 0.000 0.328 90 W C -1.872 174.685 176.519 0.063 0.000 1.232 90 W CA -0.873 56.521 57.345 0.082 0.000 1.187 90 W CB 0.564 30.064 29.460 0.067 0.000 1.417 90 W HN 0.438 nan 8.180 nan 0.000 0.569 91 E N 1.495 121.885 120.200 0.317 0.000 2.191 91 E HA 0.567 4.925 4.350 0.012 0.000 0.278 91 E C 0.352 177.153 176.600 0.334 0.000 0.972 91 E CA 0.108 56.631 56.400 0.205 0.000 0.804 91 E CB 1.520 31.296 29.700 0.128 0.000 1.110 91 E HN 1.072 nan 8.360 nan 0.000 0.394 92 G N 2.314 111.277 108.800 0.273 0.000 2.592 92 G HA2 -0.142 3.825 3.960 0.012 0.000 0.684 92 G HA3 -0.142 3.825 3.960 0.012 0.000 0.684 92 G C -1.117 174.010 174.900 0.379 0.000 1.291 92 G CA -0.816 44.443 45.100 0.266 0.000 0.891 92 G HN 0.490 nan 8.290 nan 0.000 0.544 93 E N 0.418 120.776 120.200 0.262 0.000 2.185 93 E HA 0.674 5.032 4.350 0.012 0.000 0.261 93 E C -2.428 174.267 176.600 0.159 0.000 0.879 93 E CA -1.935 54.629 56.400 0.274 0.000 0.756 93 E CB 1.736 31.545 29.700 0.182 0.000 1.152 93 E HN 0.378 nan 8.360 nan 0.000 0.416 94 P HA 0.157 nan 4.420 nan 0.000 0.268 94 P C -0.927 176.165 177.300 -0.346 0.000 1.204 94 P CA -0.057 62.692 63.100 -0.586 0.000 0.768 94 P CB 0.183 30.948 31.700 -1.557 0.000 0.842 95 W N 0.253 121.299 121.300 -0.422 0.000 2.988 95 W HA 0.512 5.175 4.660 0.005 0.000 0.355 95 W C -0.674 175.885 176.519 0.066 0.000 1.233 95 W CA -1.420 55.902 57.345 -0.037 0.000 1.176 95 W CB 0.688 30.151 29.460 0.004 0.000 1.477 95 W HN 0.485 nan 8.180 nan 0.000 0.582 96 G N 2.159 111.006 108.800 0.077 0.000 3.101 96 G HA2 0.053 4.020 3.960 0.012 0.000 0.272 96 G HA3 0.053 4.020 3.960 0.012 0.000 0.272 96 G C 0.741 175.189 174.900 -0.753 0.000 0.801 96 G CA -0.272 44.705 45.100 -0.205 0.000 1.978 96 G HN 0.586 nan 8.290 nan 0.000 0.591 97 K N 0.682 120.251 120.400 -1.386 0.000 2.152 97 K HA -0.109 4.218 4.320 0.012 0.000 0.206 97 K C 1.476 177.643 176.600 -0.723 0.000 1.048 97 K CA 1.197 56.460 56.287 -1.707 0.000 0.933 97 K CB 0.117 31.892 32.500 -1.208 0.000 0.721 97 K HN 0.486 nan 8.250 nan 0.000 0.447 98 E N -0.893 119.042 120.200 -0.442 0.000 2.437 98 E HA 0.101 4.458 4.350 0.012 0.000 0.195 98 E C 0.338 176.838 176.600 -0.167 0.000 1.029 98 E CA 0.250 56.508 56.400 -0.237 0.000 0.948 98 E CB 0.748 30.341 29.700 -0.178 0.000 1.082 98 E HN 0.546 nan 8.360 nan 0.000 0.456 99 G N 2.526 111.218 108.800 -0.179 0.000 2.162 99 G HA2 -0.318 3.650 3.960 0.012 0.000 0.260 99 G HA3 -0.318 3.650 3.960 0.012 0.000 0.260 99 G C 0.363 175.220 174.900 -0.072 0.000 0.976 99 G CA 0.627 45.678 45.100 -0.081 0.000 0.655 99 G HN 0.371 nan 8.290 nan 0.000 0.533 100 Q N 0.327 120.065 119.800 -0.105 0.000 2.260 100 Q HA 0.628 4.975 4.340 0.012 0.000 0.238 100 Q C -2.801 173.152 176.000 -0.079 0.000 0.948 100 Q CA -1.901 53.847 55.803 -0.092 0.000 0.895 100 Q CB 0.915 29.588 28.738 -0.108 0.000 1.218 100 Q HN 0.193 nan 8.270 nan 0.000 0.470 101 P HA 0.386 nan 4.420 nan 0.000 0.276 101 P C -0.884 176.320 177.300 -0.160 0.000 1.230 101 P CA -0.009 63.032 63.100 -0.098 0.000 0.776 101 P CB 0.824 32.457 31.700 -0.111 0.000 0.888 102 G N 1.373 110.067 108.800 -0.177 0.000 2.746 102 G HA2 0.650 4.617 3.960 0.012 0.000 0.297 102 G HA3 0.650 4.617 3.960 0.012 0.000 0.297 102 G C -1.658 172.918 174.900 -0.540 0.000 1.426 102 G CA -0.603 44.228 45.100 -0.448 0.000 0.989 102 G HN 0.566 nan 8.290 nan 0.000 0.520 103 E N 0.092 119.731 120.200 -0.935 0.000 2.409 103 E HA 0.330 4.687 4.350 0.012 0.000 0.280 103 E C -1.721 174.525 176.600 -0.590 0.000 1.079 103 E CA -1.214 54.865 56.400 -0.535 0.000 0.840 103 E CB 1.173 30.766 29.700 -0.178 0.000 1.309 103 E HN 0.429 nan 8.360 nan 0.000 0.447 104 W N 1.644 122.906 121.300 -0.064 0.000 2.266 104 W HA 0.437 5.102 4.660 0.008 0.000 0.317 104 W C 0.098 176.624 176.519 0.012 0.000 1.310 104 W CA -0.207 57.162 57.345 0.040 0.000 1.207 104 W CB 0.953 30.500 29.460 0.145 0.000 1.199 104 W HN 0.272 nan 8.180 nan 0.000 0.544 105 M N 2.774 122.516 119.600 0.236 0.000 2.326 105 M HA 0.261 4.749 4.480 0.012 0.000 0.306 105 M C -0.180 176.235 176.300 0.191 0.000 1.054 105 M CA -0.742 54.655 55.300 0.162 0.000 0.922 105 M CB 1.939 34.595 32.600 0.094 0.000 1.632 105 M HN 0.189 nan 8.290 nan 0.000 0.436 106 S N 2.153 117.943 115.700 0.150 0.000 2.552 106 S HA 0.019 4.497 4.470 0.012 0.000 0.289 106 S C 0.973 175.642 174.600 0.116 0.000 1.304 106 S CA -0.540 57.737 58.200 0.129 0.000 1.063 106 S CB 0.688 63.944 63.200 0.092 0.000 0.848 106 S HN 0.655 nan 8.310 nan 0.000 0.499 107 L N 5.774 127.062 121.223 0.109 0.000 2.046 107 L HA -0.044 4.303 4.340 0.012 0.000 0.208 107 L C 2.248 179.154 176.870 0.060 0.000 1.077 107 L CA 1.744 56.634 54.840 0.084 0.000 0.747 107 L CB -0.786 41.314 42.059 0.069 0.000 0.896 107 L HN 0.595 nan 8.230 nan 0.000 0.432 108 V N -0.204 119.744 119.914 0.056 0.000 2.594 108 V HA -0.115 4.012 4.120 0.012 0.000 0.253 108 V C 2.137 178.257 176.094 0.044 0.000 1.069 108 V CA 1.749 64.075 62.300 0.043 0.000 1.082 108 V CB -0.649 31.198 31.823 0.039 0.000 0.680 108 V HN 0.615 nan 8.190 nan 0.000 0.469 109 G N -0.653 108.181 108.800 0.055 0.000 2.880 109 G HA2 0.167 4.134 3.960 0.012 0.000 0.209 109 G HA3 0.167 4.134 3.960 0.012 0.000 0.209 109 G C 0.594 175.534 174.900 0.066 0.000 1.157 109 G CA -0.366 44.767 45.100 0.055 0.000 0.779 109 G HN 0.483 nan 8.290 nan 0.000 0.539 110 L N 1.407 122.675 121.223 0.075 0.000 2.525 110 L HA 0.100 4.447 4.340 0.012 0.000 0.278 110 L C 0.009 176.930 176.870 0.085 0.000 1.218 110 L CA -0.252 54.650 54.840 0.103 0.000 0.878 110 L CB 0.427 42.509 42.059 0.039 0.000 1.127 110 L HN 0.059 nan 8.230 nan 0.000 0.492 111 N N 2.005 120.797 118.700 0.153 0.000 2.518 111 N HA 0.281 5.029 4.740 0.012 0.000 0.254 111 N C 0.500 176.115 175.510 0.175 0.000 0.979 111 N CA -0.073 53.044 53.050 0.113 0.000 0.930 111 N CB 1.901 40.439 38.487 0.084 0.000 1.152 111 N HN 0.671 nan 8.380 nan 0.000 0.505 112 A N 3.162 126.025 122.820 0.071 0.000 1.986 112 A HA -0.176 4.151 4.320 0.012 0.000 0.220 112 A C 1.386 179.051 177.584 0.134 0.000 1.171 112 A CA 1.469 53.538 52.037 0.054 0.000 0.640 112 A CB -0.162 18.825 19.000 -0.022 0.000 0.811 112 A HN 0.720 nan 8.150 nan 0.000 0.451 113 D N 0.039 120.495 120.400 0.093 0.000 2.310 113 D HA -0.096 4.551 4.640 0.012 0.000 0.212 113 D C 0.724 177.058 176.300 0.057 0.000 0.965 113 D CA 1.038 55.075 54.000 0.062 0.000 0.879 113 D CB -0.260 40.560 40.800 0.033 0.000 0.921 113 D HN 0.411 nan 8.370 nan 0.000 0.510 114 D N -0.629 119.827 120.400 0.093 0.000 2.323 114 D HA 0.000 4.648 4.640 0.012 0.000 0.209 114 D C 0.433 176.605 176.300 -0.214 0.000 0.973 114 D CA 0.332 54.291 54.000 -0.069 0.000 0.874 114 D CB 0.182 40.897 40.800 -0.142 0.000 0.930 114 D HN 0.148 nan 8.370 nan 0.000 0.521 115 F N -0.172 119.710 119.950 -0.113 0.000 2.509 115 F HA 0.411 4.944 4.527 0.011 0.000 0.334 115 F C -1.867 173.879 175.800 -0.090 0.000 1.060 115 F CA -2.792 55.126 58.000 -0.135 0.000 0.997 115 F CB 0.155 39.043 39.000 -0.186 0.000 1.271 115 F HN -0.398 nan 8.300 nan 0.000 0.488 116 P HA 0.039 nan 4.420 nan 0.000 0.269 116 P C -1.916 175.396 177.300 0.019 0.000 1.209 116 P CA -0.781 62.378 63.100 0.098 0.000 0.776 116 P CB 0.190 31.997 31.700 0.177 0.000 0.876 117 P HA -0.208 nan 4.420 nan 0.000 0.221 117 P C 0.927 177.948 177.300 -0.465 0.000 1.145 117 P CA 1.475 64.444 63.100 -0.218 0.000 0.795 117 P CB -0.284 31.330 31.700 -0.144 0.000 0.775 118 A N 0.268 122.614 122.820 -0.790 0.000 2.070 118 A HA -0.162 4.165 4.320 0.012 0.000 0.220 118 A C 1.893 179.422 177.584 -0.091 0.000 1.159 118 A CA 1.540 53.195 52.037 -0.637 0.000 0.656 118 A CB -1.248 17.459 19.000 -0.489 0.000 0.800 118 A HN 0.170 nan 8.150 nan 0.000 0.453 119 N N 0.114 118.804 118.700 -0.017 0.000 2.463 119 N HA -0.027 4.720 4.740 0.012 0.000 0.181 119 N C 1.346 176.771 175.510 -0.142 0.000 1.078 119 N CA 0.554 53.591 53.050 -0.020 0.000 0.902 119 N CB -0.119 38.386 38.487 0.029 0.000 0.970 119 N HN 0.437 nan 8.380 nan 0.000 0.451 120 E N 0.966 121.102 120.200 -0.107 0.000 2.068 120 E HA -0.202 4.156 4.350 0.012 0.000 0.207 120 E C -0.719 175.819 176.600 -0.103 0.000 1.032 120 E CA 1.669 58.015 56.400 -0.090 0.000 0.839 120 E CB -1.588 28.083 29.700 -0.048 0.000 0.758 120 E HN 0.446 nan 8.360 nan 0.000 0.457 121 P HA -0.068 nan 4.420 nan 0.000 0.218 121 P C 1.808 179.019 177.300 -0.149 0.000 1.149 121 P CA 1.030 64.061 63.100 -0.114 0.000 0.817 121 P CB -0.001 31.635 31.700 -0.107 0.000 0.785 122 V N 0.656 120.428 119.914 -0.236 0.000 2.379 122 V HA -0.177 3.950 4.120 0.012 0.000 0.245 122 V C 2.738 178.790 176.094 -0.070 0.000 1.044 122 V CA 1.297 63.457 62.300 -0.234 0.000 1.036 122 V CB -0.951 30.467 31.823 -0.675 0.000 0.664 122 V HN -0.024 nan 8.190 nan 0.000 0.453 123 I N 0.845 121.338 120.570 -0.129 0.000 2.226 123 I HA -0.228 3.950 4.170 0.012 0.000 0.245 123 I C 2.715 178.798 176.117 -0.057 0.000 1.100 123 I CA 2.001 63.225 61.300 -0.127 0.000 1.374 123 I CB -1.573 36.279 38.000 -0.246 0.000 1.057 123 I HN 0.316 nan 8.210 nan 0.000 0.413 124 A N 0.770 123.558 122.820 -0.054 0.000 1.877 124 A HA -0.253 4.074 4.320 0.012 0.000 0.216 124 A C 2.474 180.063 177.584 0.008 0.000 1.186 124 A CA 1.953 53.974 52.037 -0.027 0.000 0.620 124 A CB -0.614 18.363 19.000 -0.038 0.000 0.822 124 A HN 0.381 nan 8.150 nan 0.000 0.443 125 K N -0.357 120.056 120.400 0.020 0.000 2.097 125 K HA -0.056 4.271 4.320 0.012 0.000 0.206 125 K C 1.891 178.630 176.600 0.232 0.000 1.049 125 K CA 1.196 57.526 56.287 0.071 0.000 0.933 125 K CB -0.302 32.170 32.500 -0.046 0.000 0.717 125 K HN 0.479 nan 8.250 nan 0.000 0.442 126 L N 1.064 122.428 121.223 0.236 0.000 2.079 126 L HA -0.174 4.173 4.340 0.012 0.000 0.210 126 L C 1.649 178.556 176.870 0.063 0.000 1.081 126 L CA 1.338 56.240 54.840 0.104 0.000 0.752 126 L CB -0.249 41.778 42.059 -0.054 0.000 0.896 126 L HN 0.116 nan 8.230 nan 0.000 0.433 127 K N 0.883 121.311 120.400 0.048 0.000 2.773 127 K HA -0.039 4.288 4.320 0.012 0.000 0.222 127 K C 0.194 176.820 176.600 0.045 0.000 0.985 127 K CA 0.413 56.721 56.287 0.035 0.000 1.126 127 K CB -0.088 32.424 32.500 0.020 0.000 0.919 127 K HN 0.394 nan 8.250 nan 0.000 0.487 128 R N 0.713 121.255 120.500 0.069 0.000 2.490 128 R HA 0.125 4.472 4.340 0.012 0.000 0.410 128 R C -0.551 175.806 176.300 0.095 0.000 0.876 128 R CA -0.188 55.953 56.100 0.067 0.000 1.061 128 R CB 0.409 30.741 30.300 0.053 0.000 1.553 128 R HN -0.018 nan 8.270 nan 0.000 0.593 129 L N 0.000 121.283 121.223 0.100 0.000 2.949 129 L HA 0.000 4.347 4.340 0.012 0.000 0.249 129 L CA 0.000 54.909 54.840 0.115 0.000 0.813 129 L CB 0.000 42.202 42.059 0.238 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502