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 1qh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVEVLPALT DNYMYLVIDD ETKEAAIVDP VQPQKVVDAA RKHGVKLTTV DATA SEQUENCE LTTHHHWDHA GGNEKLVKLE SGLKVYGGDD RIGALTHKIT HLSTLQVGSL DATA SEQUENCE NVKCLATPCH TSGHICYFVS KPGGSEPPAV FTGDTLFVAG CGKFYEGTAD DATA SEQUENCE EMCKALLEVL GRLPPDTRVY CGHEYTINNL KFARHVEPGN AAIREKLAWA DATA SEQUENCE KEKYSIGEPT VPSTLAEEFT YNPFMRVREK TVQQHAGETD PVTTMRAVRR DATA SEQUENCE EKDQFKMPRD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 K N 3.622 124.002 120.400 -0.034 0.000 2.471 2 K HA 0.723 5.043 4.320 -0.000 0.000 0.252 2 K C -2.182 174.375 176.600 -0.072 0.000 0.938 2 K CA -0.652 55.614 56.287 -0.036 0.000 0.796 2 K CB 2.406 34.882 32.500 -0.040 0.000 1.161 2 K HN 0.643 nan 8.250 nan 0.000 0.425 3 V N 4.058 123.937 119.914 -0.058 0.000 2.384 3 V HA 0.289 4.409 4.120 -0.000 0.000 0.287 3 V C -0.556 175.496 176.094 -0.070 0.000 1.020 3 V CA -0.790 61.442 62.300 -0.114 0.000 0.850 3 V CB 1.438 33.093 31.823 -0.279 0.000 0.987 3 V HN 0.716 nan 8.190 nan 0.000 0.436 4 E N 3.651 123.795 120.200 -0.094 0.000 2.109 4 E HA 0.350 4.700 4.350 -0.000 0.000 0.278 4 E C -0.652 175.959 176.600 0.018 0.000 0.954 4 E CA -0.459 55.905 56.400 -0.060 0.000 0.779 4 E CB 2.111 31.696 29.700 -0.190 0.000 1.093 4 E HN 0.410 nan 8.360 nan 0.000 0.401 5 V N 5.090 125.046 119.914 0.070 0.000 2.470 5 V HA 0.149 4.269 4.120 -0.000 0.000 0.276 5 V C 0.404 176.491 176.094 -0.012 0.000 1.040 5 V CA -0.168 62.155 62.300 0.038 0.000 1.008 5 V CB 0.167 32.018 31.823 0.047 0.000 0.990 5 V HN 0.444 nan 8.190 nan 0.000 0.477 6 L N 7.765 128.939 121.223 -0.081 0.000 2.353 6 L HA 0.427 4.767 4.340 -0.000 0.000 0.270 6 L C -2.507 174.369 176.870 0.011 0.000 1.003 6 L CA -1.806 53.019 54.840 -0.025 0.000 0.862 6 L CB 1.706 43.730 42.059 -0.058 0.000 1.221 6 L HN 0.426 nan 8.230 nan 0.000 0.430 7 P HA 0.200 nan 4.420 nan 0.000 0.266 7 P C -0.678 176.584 177.300 -0.064 0.000 1.195 7 P CA 0.020 63.141 63.100 0.034 0.000 0.768 7 P CB 1.046 32.785 31.700 0.066 0.000 0.838 8 A N 2.538 125.271 122.820 -0.145 0.000 2.539 8 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 8 A C -0.283 177.217 177.584 -0.141 0.000 1.073 8 A CA -0.721 51.238 52.037 -0.131 0.000 0.700 8 A CB 0.432 19.338 19.000 -0.155 0.000 1.296 8 A HN 0.547 nan 8.150 nan 0.000 0.405 9 L N -0.734 120.443 121.223 -0.076 0.000 6.780 9 L HA -0.364 3.976 4.340 -0.000 0.000 0.053 9 L C 1.655 178.508 176.870 -0.029 0.000 1.778 9 L CA 1.434 56.255 54.840 -0.031 0.000 1.657 9 L CB -1.600 40.429 42.059 -0.050 0.000 2.738 9 L HN 0.851 nan 8.230 nan 0.000 1.065 10 T N -1.120 113.427 114.554 -0.011 0.000 3.010 10 T HA 0.020 4.370 4.350 -0.000 0.000 0.252 10 T C 0.547 175.227 174.700 -0.033 0.000 1.047 10 T CA 1.458 63.562 62.100 0.006 0.000 1.140 10 T CB -0.159 68.742 68.868 0.055 0.000 0.885 10 T HN 0.795 nan 8.240 nan 0.000 0.464 11 D N -0.592 119.760 120.400 -0.079 0.000 2.704 11 D HA 0.136 4.776 4.640 -0.000 0.000 0.291 11 D C -0.480 175.595 176.300 -0.376 0.000 1.610 11 D CA -0.533 53.365 54.000 -0.170 0.000 0.807 11 D CB -1.148 39.645 40.800 -0.011 0.000 1.233 11 D HN 0.061 nan 8.370 nan 0.000 0.445 12 N N -0.110 118.329 118.700 -0.433 0.000 2.493 12 N HA 0.449 5.189 4.740 -0.000 0.000 0.275 12 N C -1.319 173.802 175.510 -0.648 0.000 1.186 12 N CA -0.085 52.579 53.050 -0.643 0.000 0.978 12 N CB 0.680 38.817 38.487 -0.583 0.000 1.184 12 N HN -0.005 nan 8.380 nan 0.000 0.487 13 Y N 0.697 120.796 120.300 -0.335 0.000 2.376 13 Y HA 0.465 5.015 4.550 -0.000 0.000 0.340 13 Y C -0.127 175.459 175.900 -0.523 0.000 0.965 13 Y CA -0.636 57.222 58.100 -0.404 0.000 1.078 13 Y CB 1.021 39.242 38.460 -0.397 0.000 1.193 13 Y HN 0.226 nan 8.280 nan 0.000 0.452 14 M N 3.220 122.602 119.600 -0.363 0.000 2.537 14 M HA 0.524 5.004 4.480 -0.000 0.000 0.324 14 M C -1.616 174.355 176.300 -0.548 0.000 1.187 14 M CA -0.808 54.292 55.300 -0.334 0.000 0.993 14 M CB 1.768 34.261 32.600 -0.178 0.000 1.666 14 M HN 0.493 nan 8.290 nan 0.000 0.461 15 Y N 1.450 121.718 120.300 -0.055 0.000 2.346 15 Y HA 0.480 5.030 4.550 -0.000 0.000 0.332 15 Y C -0.935 174.818 175.900 -0.244 0.000 0.985 15 Y CA -0.898 57.119 58.100 -0.138 0.000 1.112 15 Y CB 1.455 39.824 38.460 -0.152 0.000 1.170 15 Y HN 0.474 nan 8.280 nan 0.000 0.447 16 L N 4.990 126.168 121.223 -0.075 0.000 2.261 16 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 16 L C -0.981 175.780 176.870 -0.183 0.000 1.059 16 L CA -0.353 54.401 54.840 -0.144 0.000 0.816 16 L CB 0.449 42.421 42.059 -0.146 0.000 1.191 16 L HN 0.444 nan 8.230 nan 0.000 0.431 17 V N 7.343 127.122 119.914 -0.225 0.000 2.333 17 V HA 0.381 4.501 4.120 -0.000 0.000 0.274 17 V C 0.323 176.320 176.094 -0.163 0.000 1.028 17 V CA -0.367 61.802 62.300 -0.219 0.000 0.851 17 V CB 0.919 32.547 31.823 -0.325 0.000 1.000 17 V HN 0.566 nan 8.190 nan 0.000 0.456 18 I N 3.785 124.274 120.570 -0.134 0.000 2.359 18 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 18 I C -0.191 175.881 176.117 -0.074 0.000 0.987 18 I CA -0.416 60.822 61.300 -0.104 0.000 1.225 18 I CB 1.742 39.675 38.000 -0.112 0.000 1.366 18 I HN 0.527 nan 8.210 nan 0.000 0.466 19 D N 5.594 125.957 120.400 -0.062 0.000 2.380 19 D HA 0.086 4.726 4.640 -0.000 0.000 0.230 19 D C 0.736 177.019 176.300 -0.029 0.000 1.154 19 D CA -0.223 53.750 54.000 -0.045 0.000 0.859 19 D CB 0.767 41.540 40.800 -0.044 0.000 1.045 19 D HN 0.386 nan 8.370 nan 0.000 0.495 20 D N 3.264 123.651 120.400 -0.022 0.000 2.221 20 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 20 D C 1.083 177.380 176.300 -0.006 0.000 0.982 20 D CA 0.934 54.929 54.000 -0.009 0.000 0.857 20 D CB 0.454 41.252 40.800 -0.004 0.000 0.934 20 D HN 0.671 nan 8.370 nan 0.000 0.475 21 E N 0.272 120.467 120.200 -0.010 0.000 2.016 21 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 21 E C 2.203 178.799 176.600 -0.007 0.000 0.985 21 E CA 1.474 57.870 56.400 -0.007 0.000 0.802 21 E CB -0.053 29.641 29.700 -0.009 0.000 0.762 21 E HN 0.319 nan 8.360 nan 0.000 0.448 22 T N -1.671 112.877 114.554 -0.011 0.000 3.081 22 T HA 0.085 4.435 4.350 -0.000 0.000 0.250 22 T C 0.625 175.319 174.700 -0.009 0.000 1.100 22 T CA -0.078 62.017 62.100 -0.010 0.000 1.038 22 T CB 0.256 69.116 68.868 -0.013 0.000 0.962 22 T HN -0.083 nan 8.240 nan 0.000 0.516 23 K N 0.550 120.944 120.400 -0.010 0.000 3.281 23 K HA -0.128 4.192 4.320 -0.000 0.000 0.295 23 K C -0.463 176.128 176.600 -0.014 0.000 1.233 23 K CA 0.698 56.981 56.287 -0.007 0.000 0.866 23 K CB -2.326 30.175 32.500 0.001 0.000 1.265 23 K HN 0.712 nan 8.250 nan 0.000 0.482 24 E N -0.117 120.069 120.200 -0.024 0.000 2.283 24 E HA 0.656 5.006 4.350 -0.000 0.000 0.271 24 E C -0.090 176.480 176.600 -0.050 0.000 1.031 24 E CA -0.225 56.156 56.400 -0.032 0.000 0.868 24 E CB 1.326 31.006 29.700 -0.032 0.000 1.094 24 E HN 0.329 nan 8.360 nan 0.000 0.401 25 A N 0.948 123.732 122.820 -0.060 0.000 2.572 25 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 25 A C -1.416 176.106 177.584 -0.103 0.000 1.072 25 A CA -0.500 51.485 52.037 -0.087 0.000 0.691 25 A CB 1.705 20.654 19.000 -0.085 0.000 1.291 25 A HN 0.592 nan 8.150 nan 0.000 0.404 26 A N 0.250 122.982 122.820 -0.147 0.000 2.330 26 A HA 0.837 5.157 4.320 -0.000 0.000 0.329 26 A C -0.957 176.510 177.584 -0.195 0.000 1.135 26 A CA -0.434 51.496 52.037 -0.177 0.000 0.817 26 A CB 0.948 19.800 19.000 -0.247 0.000 1.269 26 A HN 1.679 nan 8.150 nan 0.000 0.469 27 I N 1.277 121.737 120.570 -0.183 0.000 2.466 27 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 27 I C -1.001 175.004 176.117 -0.187 0.000 1.026 27 I CA -0.420 60.781 61.300 -0.165 0.000 1.078 27 I CB 1.881 39.819 38.000 -0.105 0.000 1.249 27 I HN 0.323 nan 8.210 nan 0.000 0.429 28 V N 7.208 127.009 119.914 -0.187 0.000 2.407 28 V HA 0.348 4.468 4.120 -0.000 0.000 0.278 28 V C -0.493 175.594 176.094 -0.012 0.000 1.037 28 V CA -0.466 61.757 62.300 -0.129 0.000 0.900 28 V CB 0.916 32.667 31.823 -0.121 0.000 0.983 28 V HN 0.841 nan 8.190 nan 0.000 0.459 29 D N 4.705 125.113 120.400 0.014 0.000 2.927 29 D HA -0.112 4.528 4.640 -0.000 0.000 0.236 29 D C -2.060 174.215 176.300 -0.042 0.000 1.163 29 D CA 0.378 54.398 54.000 0.032 0.000 0.801 29 D CB -0.377 40.503 40.800 0.133 0.000 0.975 29 D HN 0.530 nan 8.370 nan 0.000 0.413 30 P HA 0.059 nan 4.420 nan 0.000 0.220 30 P C 1.122 178.396 177.300 -0.043 0.000 1.806 30 P CA -0.276 62.794 63.100 -0.050 0.000 0.976 30 P CB 0.770 32.448 31.700 -0.038 0.000 1.952 31 V N 1.676 121.545 119.914 -0.075 0.000 2.515 31 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 31 V C 1.035 177.120 176.094 -0.015 0.000 1.058 31 V CA 1.785 64.051 62.300 -0.056 0.000 1.064 31 V CB -0.341 31.386 31.823 -0.160 0.000 0.675 31 V HN 0.344 nan 8.190 nan 0.000 0.461 32 Q N 0.351 120.133 119.800 -0.030 0.000 2.508 32 Q HA 0.275 4.615 4.340 -0.000 0.000 0.247 32 Q C -1.883 174.110 176.000 -0.012 0.000 1.047 32 Q CA -1.793 54.005 55.803 -0.008 0.000 0.783 32 Q CB 1.572 30.301 28.738 -0.015 0.000 1.172 32 Q HN 0.366 nan 8.270 nan 0.000 0.515 33 P HA -0.193 nan 4.420 nan 0.000 0.218 33 P C 1.134 178.431 177.300 -0.005 0.000 1.149 33 P CA 1.017 64.114 63.100 -0.005 0.000 0.817 33 P CB 0.493 32.194 31.700 0.002 0.000 0.785 34 Q N 0.196 119.996 119.800 -0.001 0.000 2.167 34 Q HA -0.088 4.251 4.340 -0.000 0.000 0.202 34 Q C 2.026 178.026 176.000 -0.001 0.000 0.970 34 Q CA 1.320 57.123 55.803 0.000 0.000 0.855 34 Q CB -0.362 28.377 28.738 0.002 0.000 0.911 34 Q HN 0.324 nan 8.270 nan 0.000 0.438 35 K N -0.427 119.971 120.400 -0.004 0.000 2.097 35 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 35 K C 2.071 178.669 176.600 -0.003 0.000 1.049 35 K CA 1.161 57.445 56.287 -0.004 0.000 0.933 35 K CB 0.082 32.575 32.500 -0.011 0.000 0.717 35 K HN 0.014 nan 8.250 nan 0.000 0.442 36 V N 0.752 120.658 119.914 -0.012 0.000 2.358 36 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 36 V C 2.233 178.324 176.094 -0.005 0.000 1.047 36 V CA 1.433 63.723 62.300 -0.017 0.000 1.035 36 V CB -0.340 31.466 31.823 -0.028 0.000 0.658 36 V HN 0.068 nan 8.190 nan 0.000 0.452 37 V N 0.237 120.149 119.914 -0.002 0.000 2.358 37 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 37 V C 2.315 178.415 176.094 0.010 0.000 1.047 37 V CA 2.136 64.437 62.300 0.002 0.000 1.035 37 V CB -0.679 31.145 31.823 0.001 0.000 0.658 37 V HN 0.557 nan 8.190 nan 0.000 0.452 38 D N 0.443 120.850 120.400 0.011 0.000 2.117 38 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 38 D C 2.250 178.569 176.300 0.032 0.000 0.987 38 D CA 1.649 55.657 54.000 0.014 0.000 0.829 38 D CB -0.259 40.546 40.800 0.009 0.000 0.961 38 D HN 0.440 nan 8.370 nan 0.000 0.460 39 A N 1.298 124.149 122.820 0.051 0.000 1.877 39 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 39 A C 2.355 180.041 177.584 0.170 0.000 1.186 39 A CA 2.360 54.470 52.037 0.121 0.000 0.620 39 A CB -0.736 18.320 19.000 0.094 0.000 0.822 39 A HN 0.244 nan 8.150 nan 0.000 0.443 40 A N -0.288 122.581 122.820 0.081 0.000 1.902 40 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 40 A C 2.244 179.869 177.584 0.068 0.000 1.181 40 A CA 1.578 53.655 52.037 0.067 0.000 0.623 40 A CB -0.452 18.560 19.000 0.019 0.000 0.818 40 A HN 0.561 nan 8.150 nan 0.000 0.443 41 R N -0.489 120.036 120.500 0.040 0.000 2.092 41 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 41 R C 2.342 178.646 176.300 0.006 0.000 1.119 41 R CA 1.543 57.655 56.100 0.019 0.000 0.970 41 R CB -0.271 30.033 30.300 0.008 0.000 0.864 41 R HN 0.631 nan 8.270 nan 0.000 0.440 42 K N 0.241 120.637 120.400 -0.006 0.000 2.097 42 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 42 K C 0.996 177.482 176.600 -0.189 0.000 1.049 42 K CA 1.617 57.845 56.287 -0.098 0.000 0.933 42 K CB 0.031 32.452 32.500 -0.132 0.000 0.717 42 K HN 0.315 nan 8.250 nan 0.000 0.442 43 H N -1.322 117.743 119.070 -0.008 0.000 2.539 43 H HA 0.219 4.774 4.556 -0.000 0.000 0.269 43 H C 0.586 175.908 175.328 -0.009 0.000 0.980 43 H CA 0.593 56.636 56.048 -0.008 0.000 1.152 43 H CB 0.971 30.727 29.762 -0.011 0.000 1.407 43 H HN 0.489 nan 8.280 nan 0.000 0.564 44 G N 1.167 110.008 108.800 0.067 0.000 2.273 44 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 44 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 44 G C 0.198 175.121 174.900 0.038 0.000 1.047 44 G CA 0.522 45.644 45.100 0.037 0.000 0.869 44 G HN 0.470 nan 8.290 nan 0.000 0.502 45 V N -3.741 116.199 119.914 0.043 0.000 3.019 45 V HA 0.949 5.069 4.120 -0.000 0.000 0.317 45 V C 0.013 176.111 176.094 0.007 0.000 1.094 45 V CA -1.743 60.569 62.300 0.020 0.000 1.000 45 V CB 2.115 33.944 31.823 0.011 0.000 1.060 45 V HN 0.379 nan 8.190 nan 0.000 0.443 46 K N 2.394 122.791 120.400 -0.004 0.000 2.253 46 K HA 0.554 4.874 4.320 -0.000 0.000 0.277 46 K C -0.904 175.684 176.600 -0.019 0.000 1.053 46 K CA -0.607 55.675 56.287 -0.008 0.000 0.892 46 K CB 0.870 33.366 32.500 -0.007 0.000 1.102 46 K HN 0.835 nan 8.250 nan 0.000 0.469 47 L N 4.825 126.037 121.223 -0.019 0.000 2.410 47 L HA 0.208 4.548 4.340 -0.000 0.000 0.273 47 L C 0.784 177.638 176.870 -0.026 0.000 1.144 47 L CA 1.083 55.905 54.840 -0.030 0.000 0.863 47 L CB 0.686 42.728 42.059 -0.028 0.000 1.140 47 L HN 0.980 nan 8.230 nan 0.000 0.463 48 T N -0.966 113.568 114.554 -0.033 0.000 2.955 48 T HA 0.285 4.635 4.350 -0.000 0.000 0.251 48 T C 0.538 175.228 174.700 -0.017 0.000 1.002 48 T CA 0.318 62.404 62.100 -0.023 0.000 0.970 48 T CB 0.144 68.998 68.868 -0.023 0.000 1.091 48 T HN 0.545 nan 8.240 nan 0.000 0.495 49 T N 1.450 115.983 114.554 -0.034 0.000 2.956 49 T HA 0.646 4.996 4.350 -0.000 0.000 0.312 49 T C -1.431 173.239 174.700 -0.049 0.000 1.151 49 T CA -0.566 61.523 62.100 -0.017 0.000 1.024 49 T CB 2.507 71.340 68.868 -0.058 0.000 1.140 49 T HN 0.060 nan 8.240 nan 0.000 0.473 50 V N 3.637 123.547 119.914 -0.006 0.000 2.448 50 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 50 V C -0.608 175.446 176.094 -0.066 0.000 1.025 50 V CA -0.825 61.446 62.300 -0.049 0.000 0.859 50 V CB 1.530 33.345 31.823 -0.013 0.000 0.988 50 V HN 0.690 nan 8.190 nan 0.000 0.431 51 L N 4.344 125.422 121.223 -0.241 0.000 2.298 51 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 51 L C -0.046 176.682 176.870 -0.237 0.000 1.013 51 L CA -0.215 54.315 54.840 -0.518 0.000 0.824 51 L CB 1.732 43.140 42.059 -1.085 0.000 1.221 51 L HN 0.578 nan 8.230 nan 0.000 0.418 52 T N -0.302 114.270 114.554 0.030 0.000 2.756 52 T HA 0.162 4.512 4.350 -0.000 0.000 0.290 52 T C 1.251 176.141 174.700 0.317 0.000 0.985 52 T CA -0.452 61.745 62.100 0.161 0.000 0.955 52 T CB 1.547 70.496 68.868 0.135 0.000 0.930 52 T HN 0.770 nan 8.240 nan 0.000 0.451 53 T N -0.203 114.506 114.554 0.259 0.000 2.821 53 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 53 T C 0.754 175.356 174.700 -0.163 0.000 1.046 53 T CA 0.890 63.034 62.100 0.073 0.000 1.139 53 T CB -0.326 68.567 68.868 0.041 0.000 0.871 53 T HN 0.867 nan 8.240 nan 0.000 0.454 54 H N -0.892 118.053 119.070 -0.208 0.000 2.932 54 H HA 0.257 4.813 4.556 -0.000 0.000 0.307 54 H C 0.536 175.874 175.328 0.015 0.000 1.391 54 H CA -0.221 55.741 56.048 -0.144 0.000 1.130 54 H CB -0.025 29.593 29.762 -0.241 0.000 1.836 54 H HN 0.235 nan 8.280 nan 0.000 0.522 55 H N 0.079 119.112 119.070 -0.062 0.000 2.547 55 H HA 0.093 4.649 4.556 -0.000 0.000 0.272 55 H C -0.464 174.893 175.328 0.048 0.000 0.989 55 H CA 0.148 56.192 56.048 -0.006 0.000 1.214 55 H CB -0.514 29.283 29.762 0.057 0.000 1.389 55 H HN 0.582 nan 8.280 nan 0.000 0.577 56 H N 1.046 119.776 119.070 -0.565 0.000 3.016 56 H HA -0.125 4.431 4.556 -0.000 0.000 0.345 56 H C 1.251 176.505 175.328 -0.125 0.000 1.066 56 H CA 0.113 55.952 56.048 -0.349 0.000 1.390 56 H CB 0.675 30.338 29.762 -0.166 0.000 1.344 56 H HN 0.565 nan 8.280 nan 0.000 0.605 57 W N 4.845 126.185 121.300 0.067 0.000 2.350 57 W HA -0.176 4.484 4.660 0.000 0.000 0.289 57 W C 0.810 177.344 176.519 0.025 0.000 1.215 57 W CA 1.226 58.595 57.345 0.040 0.000 1.236 57 W CB -0.360 29.111 29.460 0.019 0.000 1.130 57 W HN 0.701 nan 8.180 nan 0.000 0.541 58 D N -0.855 118.849 120.400 -1.160 0.000 2.348 58 D HA -0.200 4.440 4.640 -0.000 0.000 0.216 58 D C 1.616 177.422 176.300 -0.824 0.000 0.970 58 D CA 1.100 54.321 54.000 -1.298 0.000 0.889 58 D CB -0.984 39.065 40.800 -1.253 0.000 0.912 58 D HN 0.362 nan 8.370 nan 0.000 0.524 59 H N 0.131 119.000 119.070 -0.335 0.000 2.430 59 H HA 0.381 4.937 4.556 -0.000 0.000 0.297 59 H C 1.400 176.656 175.328 -0.120 0.000 1.016 59 H CA 0.836 56.755 56.048 -0.215 0.000 1.294 59 H CB 0.501 30.084 29.762 -0.298 0.000 1.465 59 H HN 0.239 nan 8.280 nan 0.000 0.547 60 A N 0.877 123.715 122.820 0.029 0.000 2.390 60 A HA 0.262 4.582 4.320 -0.000 0.000 0.232 60 A C 2.215 179.852 177.584 0.088 0.000 1.233 60 A CA 0.604 52.678 52.037 0.061 0.000 0.907 60 A CB -0.277 18.773 19.000 0.084 0.000 0.967 60 A HN 0.365 nan 8.150 nan 0.000 0.512 61 G N -0.258 108.610 108.800 0.113 0.000 2.509 61 G HA2 0.128 4.088 3.960 -0.000 0.000 0.218 61 G HA3 0.128 4.088 3.960 -0.000 0.000 0.218 61 G C 1.152 176.127 174.900 0.126 0.000 1.124 61 G CA 1.086 46.299 45.100 0.188 0.000 0.776 61 G HN 0.621 nan 8.290 nan 0.000 0.547 62 G N 0.040 108.885 108.800 0.075 0.000 3.088 62 G HA2 0.019 3.979 3.960 -0.000 0.000 0.217 62 G HA3 0.019 3.979 3.960 -0.000 0.000 0.217 62 G C 1.389 176.311 174.900 0.037 0.000 1.159 62 G CA 0.126 45.255 45.100 0.049 0.000 0.760 62 G HN 0.245 nan 8.290 nan 0.000 0.550 63 N N 1.551 120.276 118.700 0.042 0.000 2.058 63 N HA -0.092 4.648 4.740 -0.000 0.000 0.191 63 N C 2.013 177.541 175.510 0.031 0.000 1.037 63 N CA 1.235 54.306 53.050 0.034 0.000 0.848 63 N CB -0.248 38.265 38.487 0.043 0.000 1.021 63 N HN 0.443 nan 8.380 nan 0.000 0.422 64 E N 0.447 120.670 120.200 0.038 0.000 2.110 64 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 64 E C 1.816 178.430 176.600 0.023 0.000 0.988 64 E CA 0.863 57.281 56.400 0.030 0.000 0.804 64 E CB -0.013 29.707 29.700 0.034 0.000 0.745 64 E HN 0.369 nan 8.360 nan 0.000 0.458 65 K N 0.843 121.258 120.400 0.025 0.000 2.057 65 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 65 K C 2.181 178.789 176.600 0.014 0.000 1.050 65 K CA 0.641 56.940 56.287 0.020 0.000 0.935 65 K CB -0.029 32.485 32.500 0.023 0.000 0.715 65 K HN 0.018 nan 8.250 nan 0.000 0.439 66 L N 1.252 122.482 121.223 0.013 0.000 2.046 66 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 66 L C 2.090 178.964 176.870 0.005 0.000 1.077 66 L CA 1.616 56.459 54.840 0.006 0.000 0.747 66 L CB -0.415 41.646 42.059 0.002 0.000 0.896 66 L HN 0.215 nan 8.230 nan 0.000 0.432 67 V N -3.615 116.304 119.914 0.008 0.000 3.078 67 V HA -0.147 3.973 4.120 -0.000 0.000 0.265 67 V C 2.104 178.202 176.094 0.006 0.000 1.122 67 V CA 1.530 63.834 62.300 0.007 0.000 1.141 67 V CB -1.055 30.773 31.823 0.009 0.000 0.735 67 V HN 0.466 nan 8.190 nan 0.000 0.498 68 K N -0.074 120.331 120.400 0.007 0.000 2.379 68 K HA 0.359 4.679 4.320 -0.000 0.000 0.194 68 K C 1.767 178.369 176.600 0.005 0.000 1.031 68 K CA 0.520 56.810 56.287 0.006 0.000 1.037 68 K CB 0.138 32.643 32.500 0.007 0.000 0.824 68 K HN 0.468 nan 8.250 nan 0.000 0.516 69 L N 0.401 121.626 121.223 0.004 0.000 2.298 69 L HA 0.076 4.416 4.340 -0.000 0.000 0.209 69 L C 0.325 177.196 176.870 0.001 0.000 1.084 69 L CA 0.608 55.450 54.840 0.003 0.000 0.816 69 L CB 0.275 42.335 42.059 0.002 0.000 0.967 69 L HN 0.020 nan 8.230 nan 0.000 0.460 70 E N 0.758 120.958 120.200 0.001 0.000 2.241 70 E HA 0.273 4.623 4.350 -0.000 0.000 0.263 70 E C -0.899 175.702 176.600 0.001 0.000 0.882 70 E CA -0.142 56.258 56.400 0.000 0.000 0.769 70 E CB 2.241 31.939 29.700 -0.003 0.000 1.185 70 E HN 0.052 nan 8.360 nan 0.000 0.415 71 S N 0.256 115.957 115.700 0.002 0.000 2.632 71 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 71 S C 1.077 175.679 174.600 0.004 0.000 1.260 71 S CA 0.240 58.442 58.200 0.003 0.000 1.010 71 S CB 1.424 64.626 63.200 0.003 0.000 0.965 71 S HN 0.824 nan 8.310 nan 0.000 0.534 72 G N 0.403 109.207 108.800 0.007 0.000 2.143 72 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 72 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 72 G C -0.093 174.814 174.900 0.012 0.000 0.991 72 G CA 0.277 45.383 45.100 0.011 0.000 0.689 72 G HN 0.763 nan 8.290 nan 0.000 0.522 73 L N -0.233 120.995 121.223 0.008 0.000 2.417 73 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 73 L C 0.825 177.701 176.870 0.009 0.000 1.158 73 L CA -0.157 54.687 54.840 0.006 0.000 0.819 73 L CB 0.737 42.797 42.059 0.001 0.000 1.112 73 L HN 0.052 nan 8.230 nan 0.000 0.458 74 K N 2.243 122.642 120.400 -0.002 0.000 2.263 74 K HA 0.442 4.762 4.320 -0.000 0.000 0.272 74 K C -1.156 175.411 176.600 -0.054 0.000 1.033 74 K CA -0.494 55.757 56.287 -0.061 0.000 0.884 74 K CB 1.751 34.156 32.500 -0.158 0.000 1.107 74 K HN 0.244 nan 8.250 nan 0.000 0.460 75 V N 4.740 124.604 119.914 -0.083 0.000 2.334 75 V HA 0.258 4.378 4.120 -0.000 0.000 0.281 75 V C -0.860 175.182 176.094 -0.086 0.000 1.016 75 V CA -0.898 61.388 62.300 -0.023 0.000 0.832 75 V CB 0.084 31.910 31.823 0.004 0.000 0.999 75 V HN 0.584 nan 8.190 nan 0.000 0.439 76 Y N 2.582 122.890 120.300 0.014 0.000 2.352 76 Y HA 0.824 5.374 4.550 -0.000 0.000 0.326 76 Y C 0.832 176.811 175.900 0.133 0.000 1.166 76 Y CA 0.146 58.294 58.100 0.080 0.000 1.182 76 Y CB 2.245 40.728 38.460 0.038 0.000 1.216 76 Y HN 0.786 nan 8.280 nan 0.000 0.474 77 G N -0.383 108.605 108.800 0.314 0.000 2.523 77 G HA2 0.416 4.376 3.960 -0.000 0.000 0.291 77 G HA3 0.416 4.376 3.960 -0.000 0.000 0.291 77 G C -0.354 174.665 174.900 0.199 0.000 1.450 77 G CA -0.281 44.978 45.100 0.266 0.000 0.790 77 G HN 0.790 nan 8.290 nan 0.000 0.496 78 G N -0.858 108.031 108.800 0.147 0.000 3.575 78 G HA2 0.447 4.407 3.960 -0.000 0.000 0.273 78 G HA3 0.447 4.407 3.960 -0.000 0.000 0.273 78 G C -0.349 174.595 174.900 0.073 0.000 1.053 78 G CA 0.255 45.416 45.100 0.102 0.000 0.803 78 G HN 0.533 nan 8.290 nan 0.000 0.528 79 D N -0.219 120.225 120.400 0.073 0.000 2.936 79 D HA 0.163 4.803 4.640 -0.000 0.000 0.238 79 D C -0.287 176.030 176.300 0.028 0.000 1.248 79 D CA -0.437 53.586 54.000 0.038 0.000 0.903 79 D CB 2.056 42.882 40.800 0.043 0.000 1.544 79 D HN -0.179 nan 8.370 nan 0.000 0.543 80 D N 1.856 122.257 120.400 0.003 0.000 2.309 80 D HA -0.062 4.578 4.640 -0.000 0.000 0.212 80 D C 1.531 177.831 176.300 -0.000 0.000 0.968 80 D CA 0.639 54.641 54.000 0.003 0.000 0.882 80 D CB 0.243 41.039 40.800 -0.007 0.000 0.918 80 D HN 0.369 nan 8.370 nan 0.000 0.503 81 R N -0.082 120.399 120.500 -0.032 0.000 2.316 81 R HA 0.133 4.473 4.340 -0.000 0.000 0.202 81 R C 0.589 176.943 176.300 0.090 0.000 1.029 81 R CA 0.071 56.161 56.100 -0.017 0.000 1.018 81 R CB 0.172 30.348 30.300 -0.207 0.000 0.888 81 R HN 0.181 nan 8.270 nan 0.000 0.471 82 I N 1.156 121.785 120.570 0.098 0.000 2.496 82 I HA 0.057 4.226 4.170 -0.000 0.000 0.285 82 I C 1.111 177.278 176.117 0.084 0.000 1.080 82 I CA -0.213 61.159 61.300 0.120 0.000 1.404 82 I CB 1.163 39.231 38.000 0.114 0.000 1.403 82 I HN 0.053 nan 8.210 nan 0.000 0.539 83 G N 4.300 113.153 108.800 0.087 0.000 2.491 83 G HA2 0.358 4.318 3.960 -0.000 0.000 0.242 83 G HA3 0.358 4.318 3.960 -0.000 0.000 0.242 83 G C 0.772 175.702 174.900 0.049 0.000 1.266 83 G CA 0.182 45.320 45.100 0.064 0.000 0.844 83 G HN 1.166 nan 8.290 nan 0.000 0.571 84 A N 0.775 123.616 122.820 0.035 0.000 2.826 84 A HA -0.176 4.144 4.320 -0.000 0.000 0.274 84 A C 0.895 178.490 177.584 0.017 0.000 1.443 84 A CA 0.938 52.988 52.037 0.023 0.000 0.833 84 A CB -2.201 16.813 19.000 0.023 0.000 1.023 84 A HN 0.789 nan 8.150 nan 0.000 0.600 85 L N -0.562 120.673 121.223 0.019 0.000 2.514 85 L HA 0.133 4.473 4.340 -0.000 0.000 0.280 85 L C 1.913 178.774 176.870 -0.016 0.000 1.223 85 L CA 0.943 55.788 54.840 0.008 0.000 0.864 85 L CB 0.583 42.650 42.059 0.013 0.000 1.118 85 L HN 0.778 nan 8.230 nan 0.000 0.494 86 T N -2.430 112.109 114.554 -0.025 0.000 2.999 86 T HA 0.106 4.456 4.350 -0.000 0.000 0.247 86 T C 0.330 174.927 174.700 -0.172 0.000 1.012 86 T CA -0.067 62.004 62.100 -0.048 0.000 1.048 86 T CB 0.151 69.050 68.868 0.052 0.000 1.020 86 T HN 0.540 nan 8.240 nan 0.000 0.478 87 H N 1.103 119.991 119.070 -0.304 0.000 2.970 87 H HA 0.666 5.222 4.556 -0.000 0.000 0.315 87 H C -0.949 174.293 175.328 -0.144 0.000 0.992 87 H CA -0.997 54.858 56.048 -0.323 0.000 1.363 87 H CB 1.550 30.846 29.762 -0.777 0.000 1.532 87 H HN 0.097 nan 8.280 nan 0.000 0.514 88 K N 3.536 123.956 120.400 0.033 0.000 2.316 88 K HA 0.360 4.680 4.320 -0.000 0.000 0.289 88 K C -0.759 175.919 176.600 0.131 0.000 1.070 88 K CA -0.400 55.934 56.287 0.078 0.000 0.928 88 K CB -0.100 32.422 32.500 0.037 0.000 1.039 88 K HN 0.550 nan 8.250 nan 0.000 0.480 89 I N 0.153 120.833 120.570 0.183 0.000 3.133 89 I HA 0.721 4.891 4.170 -0.000 0.000 0.311 89 I C 0.101 176.298 176.117 0.134 0.000 1.072 89 I CA -0.632 60.785 61.300 0.195 0.000 1.015 89 I CB 1.882 40.062 38.000 0.300 0.000 1.233 89 I HN 0.529 nan 8.210 nan 0.000 0.473 90 T N -1.473 113.149 114.554 0.114 0.000 2.647 90 T HA 0.369 4.718 4.350 -0.000 0.000 0.295 90 T C -1.284 173.482 174.700 0.109 0.000 1.126 90 T CA -0.462 61.699 62.100 0.100 0.000 1.040 90 T CB 0.465 69.386 68.868 0.089 0.000 1.472 90 T HN 0.855 nan 8.240 nan 0.000 0.500 91 H N 1.499 120.573 119.070 0.007 0.000 3.070 91 H HA 0.293 4.849 4.556 -0.000 0.000 0.313 91 H C 1.109 176.439 175.328 0.004 0.000 0.997 91 H CA 1.489 57.534 56.048 -0.006 0.000 1.438 91 H CB -0.506 29.248 29.762 -0.014 0.000 1.455 91 H HN 0.582 nan 8.280 nan 0.000 0.575 92 L N 2.350 123.352 121.223 -0.369 0.000 4.937 92 L HA -0.305 4.035 4.340 -0.000 0.000 0.422 92 L C 0.216 177.033 176.870 -0.090 0.000 1.059 92 L CA 0.564 55.236 54.840 -0.279 0.000 1.111 92 L CB -2.168 39.711 42.059 -0.300 0.000 2.033 92 L HN 0.477 nan 8.230 nan 0.000 0.708 93 S N 0.584 116.271 115.700 -0.021 0.000 2.560 93 S HA 0.374 4.844 4.470 -0.000 0.000 0.284 93 S C 0.732 175.351 174.600 0.033 0.000 1.327 93 S CA 0.553 58.776 58.200 0.038 0.000 1.055 93 S CB 1.089 64.350 63.200 0.100 0.000 0.868 93 S HN 0.417 nan 8.310 nan 0.000 0.506 94 T N 0.604 115.182 114.554 0.039 0.000 2.908 94 T HA 0.806 5.156 4.350 -0.000 0.000 0.290 94 T C -0.634 174.071 174.700 0.007 0.000 1.034 94 T CA -0.992 61.122 62.100 0.022 0.000 1.010 94 T CB 0.944 69.824 68.868 0.021 0.000 1.068 94 T HN 0.609 nan 8.240 nan 0.000 0.481 95 L N -1.293 119.902 121.223 -0.047 0.000 2.765 95 L HA 0.744 5.084 4.340 -0.000 0.000 0.263 95 L C -1.362 175.452 176.870 -0.094 0.000 1.068 95 L CA -1.198 53.586 54.840 -0.094 0.000 0.903 95 L CB 1.860 43.740 42.059 -0.298 0.000 1.512 95 L HN 0.652 nan 8.230 nan 0.000 0.404 96 Q N 0.428 120.177 119.800 -0.087 0.000 2.377 96 Q HA 0.719 5.059 4.340 -0.000 0.000 0.271 96 Q C -1.533 174.411 176.000 -0.092 0.000 1.077 96 Q CA -1.018 54.742 55.803 -0.072 0.000 0.820 96 Q CB 3.353 32.069 28.738 -0.036 0.000 1.347 96 Q HN 0.582 nan 8.270 nan 0.000 0.444 97 V N 2.217 122.077 119.914 -0.091 0.000 2.305 97 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 97 V C 0.684 176.739 176.094 -0.064 0.000 1.020 97 V CA 0.402 62.647 62.300 -0.091 0.000 0.811 97 V CB 0.289 32.038 31.823 -0.123 0.000 1.031 97 V HN 1.087 nan 8.190 nan 0.000 0.439 98 G N 4.956 113.728 108.800 -0.046 0.000 2.561 98 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.289 98 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.289 98 G C 1.124 176.006 174.900 -0.030 0.000 1.169 98 G CA 0.835 45.915 45.100 -0.033 0.000 0.980 98 G HN 1.444 nan 8.290 nan 0.000 0.550 99 S N 0.270 115.953 115.700 -0.028 0.000 2.575 99 S HA 0.500 4.970 4.470 -0.000 0.000 0.215 99 S C 1.096 175.679 174.600 -0.028 0.000 0.966 99 S CA 0.553 58.739 58.200 -0.023 0.000 0.911 99 S CB -0.144 63.046 63.200 -0.017 0.000 0.780 99 S HN 0.679 nan 8.310 nan 0.000 0.514 100 L N 2.086 123.284 121.223 -0.041 0.000 2.395 100 L HA 0.397 4.737 4.340 -0.000 0.000 0.269 100 L C -0.044 176.798 176.870 -0.047 0.000 1.133 100 L CA -0.541 54.271 54.840 -0.048 0.000 0.812 100 L CB 0.507 42.527 42.059 -0.064 0.000 1.125 100 L HN 0.201 nan 8.230 nan 0.000 0.452 101 N N 0.880 119.557 118.700 -0.039 0.000 2.438 101 N HA 0.483 5.223 4.740 -0.000 0.000 0.282 101 N C -1.267 174.230 175.510 -0.020 0.000 1.037 101 N CA -0.537 52.500 53.050 -0.021 0.000 0.942 101 N CB 2.122 40.615 38.487 0.009 0.000 1.136 101 N HN 0.170 nan 8.380 nan 0.000 0.481 102 V N 2.010 121.918 119.914 -0.011 0.000 2.487 102 V HA 0.366 4.485 4.120 -0.000 0.000 0.298 102 V C -0.277 175.863 176.094 0.076 0.000 1.028 102 V CA -0.743 61.571 62.300 0.023 0.000 0.860 102 V CB 1.612 33.408 31.823 -0.045 0.000 0.991 102 V HN 0.598 nan 8.190 nan 0.000 0.427 103 K N 3.527 124.030 120.400 0.171 0.000 2.323 103 K HA 0.568 4.888 4.320 -0.000 0.000 0.259 103 K C -0.997 175.678 176.600 0.124 0.000 0.947 103 K CA -0.411 55.961 56.287 0.141 0.000 0.819 103 K CB 1.336 33.940 32.500 0.174 0.000 1.109 103 K HN 0.775 nan 8.250 nan 0.000 0.429 104 C N 4.964 124.289 119.300 0.043 0.000 2.452 104 C HA 0.417 4.877 4.460 -0.000 0.000 0.379 104 C C -0.148 174.806 174.990 -0.059 0.000 1.275 104 C CA -0.798 58.191 59.018 -0.049 0.000 2.056 104 C CB -0.789 26.938 27.740 -0.022 0.000 2.506 104 C HN 0.654 nan 8.230 nan 0.000 0.560 105 L N 3.431 124.627 121.223 -0.045 0.000 2.343 105 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 105 L C 0.440 177.400 176.870 0.150 0.000 0.996 105 L CA -0.226 54.684 54.840 0.117 0.000 0.831 105 L CB 0.943 43.048 42.059 0.076 0.000 1.232 105 L HN 0.783 nan 8.230 nan 0.000 0.413 106 A N 1.844 124.852 122.820 0.313 0.000 2.409 106 A HA 0.514 4.834 4.320 -0.000 0.000 0.267 106 A C 0.617 178.163 177.584 -0.064 0.000 1.127 106 A CA -0.114 51.951 52.037 0.047 0.000 0.795 106 A CB -0.025 18.968 19.000 -0.013 0.000 1.061 106 A HN 0.731 nan 8.150 nan 0.000 0.502 107 T N 1.281 115.817 114.554 -0.030 0.000 3.514 107 T HA 0.463 4.812 4.350 -0.000 0.000 0.259 107 T C -2.743 171.889 174.700 -0.114 0.000 1.466 107 T CA -1.532 60.508 62.100 -0.100 0.000 1.562 107 T CB 0.284 69.074 68.868 -0.130 0.000 0.924 107 T HN 0.446 nan 8.240 nan 0.000 0.678 108 P HA 0.304 nan 4.420 nan 0.000 0.267 108 P C 0.248 177.470 177.300 -0.130 0.000 1.205 108 P CA -0.122 62.937 63.100 -0.069 0.000 0.765 108 P CB 1.364 33.029 31.700 -0.059 0.000 0.828 109 C N 2.601 121.834 119.300 -0.113 0.000 4.665 109 C HA -0.091 4.368 4.460 -0.000 0.000 0.295 109 C C 2.137 177.100 174.990 -0.044 0.000 1.239 109 C CA 0.903 59.819 59.018 -0.170 0.000 2.020 109 C CB -1.278 26.247 27.740 -0.358 0.000 1.797 109 C HN 0.688 nan 8.230 nan 0.000 0.407 110 H N 2.140 121.129 119.070 -0.134 0.000 2.319 110 H HA 0.090 4.646 4.556 -0.000 0.000 0.299 110 H C 0.862 176.285 175.328 0.159 0.000 1.092 110 H CA 2.867 58.920 56.048 0.009 0.000 1.302 110 H CB 0.007 29.689 29.762 -0.132 0.000 1.373 110 H HN 0.787 nan 8.280 nan 0.000 0.497 111 T N -3.156 111.463 114.554 0.109 0.000 2.906 111 T HA 0.346 4.696 4.350 -0.000 0.000 0.295 111 T C 1.252 176.014 174.700 0.104 0.000 1.075 111 T CA -0.297 61.878 62.100 0.125 0.000 1.005 111 T CB 1.494 70.469 68.868 0.178 0.000 1.136 111 T HN 0.256 nan 8.240 nan 0.000 0.498 112 S N 0.229 115.979 115.700 0.083 0.000 2.428 112 S HA 0.136 4.606 4.470 -0.000 0.000 0.230 112 S C 1.746 176.375 174.600 0.050 0.000 1.014 112 S CA 0.678 58.904 58.200 0.043 0.000 0.957 112 S CB -0.660 62.555 63.200 0.025 0.000 0.784 112 S HN 1.199 nan 8.310 nan 0.000 0.499 113 G N 0.559 109.406 108.800 0.078 0.000 3.605 113 G HA2 0.160 4.120 3.960 -0.000 0.000 0.277 113 G HA3 0.160 4.120 3.960 -0.000 0.000 0.277 113 G C 0.023 174.990 174.900 0.111 0.000 1.093 113 G CA -0.484 44.662 45.100 0.077 0.000 0.821 113 G HN 0.512 nan 8.290 nan 0.000 0.532 114 H N 1.058 120.145 119.070 0.028 0.000 2.848 114 H HA 0.224 4.779 4.556 -0.000 0.000 0.341 114 H C -0.572 174.734 175.328 -0.036 0.000 1.060 114 H CA 0.337 56.387 56.048 0.003 0.000 1.444 114 H CB 0.828 30.540 29.762 -0.084 0.000 1.446 114 H HN -0.082 nan 8.280 nan 0.000 0.583 115 I N 5.055 125.583 120.570 -0.070 0.000 2.498 115 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 115 I C -0.004 175.986 176.117 -0.211 0.000 1.032 115 I CA -0.503 60.712 61.300 -0.141 0.000 1.073 115 I CB 1.463 39.273 38.000 -0.316 0.000 1.251 115 I HN 0.505 nan 8.210 nan 0.000 0.426 116 C N 5.746 124.967 119.300 -0.131 0.000 2.358 116 C HA 0.541 5.001 4.460 -0.000 0.000 0.342 116 C C -0.321 174.555 174.990 -0.190 0.000 1.234 116 C CA -0.556 58.439 59.018 -0.038 0.000 1.969 116 C CB 0.441 28.228 27.740 0.078 0.000 2.346 116 C HN 0.516 nan 8.230 nan 0.000 0.525 117 Y N 1.506 121.945 120.300 0.232 0.000 2.328 117 Y HA 0.466 5.016 4.550 -0.000 0.000 0.337 117 Y C -0.151 175.932 175.900 0.305 0.000 0.966 117 Y CA -0.587 57.648 58.100 0.226 0.000 1.136 117 Y CB 0.763 39.323 38.460 0.166 0.000 1.170 117 Y HN 0.661 nan 8.280 nan 0.000 0.470 118 F N 4.583 124.652 119.950 0.197 0.000 2.385 118 F HA 0.677 5.204 4.527 -0.000 0.000 0.360 118 F C -1.093 174.786 175.800 0.132 0.000 1.122 118 F CA -0.985 57.092 58.000 0.128 0.000 1.090 118 F CB 0.477 39.508 39.000 0.052 0.000 1.150 118 F HN 0.174 nan 8.300 nan 0.000 0.472 119 V N 5.575 125.267 119.914 -0.370 0.000 2.459 119 V HA 0.659 4.779 4.120 -0.000 0.000 0.295 119 V C -0.627 175.185 176.094 -0.470 0.000 1.029 119 V CA -0.467 61.680 62.300 -0.254 0.000 0.874 119 V CB 1.518 33.347 31.823 0.010 0.000 0.985 119 V HN 0.870 nan 8.190 nan 0.000 0.438 120 S N 3.381 118.905 115.700 -0.293 0.000 2.564 120 S HA 0.688 5.158 4.470 -0.000 0.000 0.274 120 S C -1.114 173.430 174.600 -0.094 0.000 1.124 120 S CA -1.018 57.047 58.200 -0.225 0.000 0.869 120 S CB 2.163 65.248 63.200 -0.192 0.000 1.105 120 S HN 0.626 nan 8.310 nan 0.000 0.472 121 K N 1.633 121.994 120.400 -0.065 0.000 2.213 121 K HA 0.512 4.832 4.320 -0.000 0.000 0.270 121 K C -2.611 173.980 176.600 -0.015 0.000 1.002 121 K CA -2.258 54.008 56.287 -0.035 0.000 0.868 121 K CB 0.620 33.102 32.500 -0.030 0.000 1.093 121 K HN 0.434 nan 8.250 nan 0.000 0.454 122 P HA -0.018 nan 4.420 nan 0.000 0.260 122 P C 0.377 177.679 177.300 0.003 0.000 1.172 122 P CA 0.619 63.720 63.100 0.003 0.000 0.760 122 P CB 0.818 32.519 31.700 0.001 0.000 0.773 123 G N 2.112 110.917 108.800 0.009 0.000 2.698 123 G HA2 0.138 4.098 3.960 -0.000 0.000 0.200 123 G HA3 0.138 4.098 3.960 -0.000 0.000 0.200 123 G C 0.445 175.351 174.900 0.011 0.000 2.083 123 G CA 0.324 45.429 45.100 0.008 0.000 1.629 123 G HN 1.162 nan 8.290 nan 0.000 0.565 124 G N -0.916 107.890 108.800 0.009 0.000 2.165 124 G HA2 0.267 4.227 3.960 -0.000 0.000 0.144 124 G HA3 0.267 4.227 3.960 -0.000 0.000 0.144 124 G C 0.947 175.851 174.900 0.008 0.000 1.049 124 G CA 1.367 46.475 45.100 0.012 0.000 0.741 124 G HN 2.109 nan 8.290 nan 0.000 0.493 125 S N -0.888 114.815 115.700 0.004 0.000 2.548 125 S HA 0.460 4.930 4.470 -0.000 0.000 0.215 125 S C 0.468 175.069 174.600 0.002 0.000 0.976 125 S CA 0.687 58.889 58.200 0.003 0.000 0.908 125 S CB 0.497 63.699 63.200 0.002 0.000 0.781 125 S HN 0.623 nan 8.310 nan 0.000 0.519 126 E N 1.091 121.291 120.200 -0.000 0.000 2.390 126 E HA 0.491 4.841 4.350 -0.000 0.000 0.277 126 E C -3.199 173.397 176.600 -0.005 0.000 0.939 126 E CA -2.456 53.943 56.400 -0.001 0.000 0.769 126 E CB 1.125 30.823 29.700 -0.004 0.000 1.251 126 E HN 0.071 nan 8.360 nan 0.000 0.450 127 P HA 0.155 nan 4.420 nan 0.000 0.271 127 P C -2.409 174.871 177.300 -0.033 0.000 1.218 127 P CA -0.988 62.108 63.100 -0.007 0.000 0.780 127 P CB -0.129 31.567 31.700 -0.006 0.000 0.901 128 P HA 0.395 nan 4.420 nan 0.000 0.277 128 P C -1.315 175.885 177.300 -0.167 0.000 1.271 128 P CA -0.392 62.594 63.100 -0.190 0.000 0.795 128 P CB 0.863 32.379 31.700 -0.306 0.000 1.101 129 A N -0.269 122.380 122.820 -0.285 0.000 2.435 129 A HA 0.636 4.956 4.320 -0.000 0.000 0.304 129 A C -1.347 176.069 177.584 -0.280 0.000 1.064 129 A CA -0.767 51.140 52.037 -0.216 0.000 0.727 129 A CB 1.790 20.710 19.000 -0.134 0.000 1.284 129 A HN 0.375 nan 8.150 nan 0.000 0.415 130 V N 1.930 121.669 119.914 -0.291 0.000 2.638 130 V HA 0.696 4.816 4.120 -0.000 0.000 0.306 130 V C -1.822 174.030 176.094 -0.403 0.000 1.052 130 V CA -0.648 61.570 62.300 -0.136 0.000 0.885 130 V CB 1.331 33.229 31.823 0.125 0.000 0.999 130 V HN 0.700 nan 8.190 nan 0.000 0.424 131 F N 4.713 124.745 119.950 0.137 0.000 2.334 131 F HA 0.388 4.915 4.527 -0.000 0.000 0.367 131 F C 1.449 177.363 175.800 0.190 0.000 1.115 131 F CA -0.174 57.902 58.000 0.126 0.000 1.116 131 F CB 1.806 40.882 39.000 0.126 0.000 1.230 131 F HN 0.634 nan 8.300 nan 0.000 0.484 132 T N -0.356 114.336 114.554 0.231 0.000 3.105 132 T HA 0.417 4.767 4.350 -0.000 0.000 0.253 132 T C 1.429 176.265 174.700 0.226 0.000 1.047 132 T CA 0.107 62.310 62.100 0.172 0.000 0.944 132 T CB -0.282 68.603 68.868 0.028 0.000 1.016 132 T HN 0.828 nan 8.240 nan 0.000 0.544 133 G N 2.620 111.624 108.800 0.340 0.000 2.672 133 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.324 133 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.324 133 G C 0.097 175.096 174.900 0.165 0.000 1.286 133 G CA 0.702 46.014 45.100 0.354 0.000 1.004 133 G HN 0.503 nan 8.290 nan 0.000 0.548 134 D N 0.319 120.698 120.400 -0.036 0.000 2.427 134 D HA 0.369 5.009 4.640 -0.000 0.000 0.224 134 D C 1.946 177.638 176.300 -1.013 0.000 1.157 134 D CA 0.842 54.477 54.000 -0.607 0.000 0.828 134 D CB 0.270 40.701 40.800 -0.615 0.000 0.974 134 D HN 0.316 nan 8.370 nan 0.000 0.498 135 T N 0.206 114.244 114.554 -0.860 0.000 2.837 135 T HA 0.072 4.422 4.350 -0.000 0.000 0.248 135 T C 0.523 174.860 174.700 -0.605 0.000 1.033 135 T CA 0.304 61.948 62.100 -0.761 0.000 1.150 135 T CB 0.312 68.746 68.868 -0.723 0.000 0.865 135 T HN 0.031 nan 8.240 nan 0.000 0.425 136 L N 1.489 122.414 121.223 -0.497 0.000 2.356 136 L HA 0.610 4.950 4.340 -0.000 0.000 0.277 136 L C -1.602 175.103 176.870 -0.275 0.000 0.996 136 L CA -0.858 53.791 54.840 -0.319 0.000 0.822 136 L CB 0.751 42.711 42.059 -0.165 0.000 1.256 136 L HN -0.044 nan 8.230 nan 0.000 0.413 137 F N 3.367 123.361 119.950 0.073 0.000 2.509 137 F HA 0.544 5.071 4.527 -0.000 0.000 0.334 137 F C 0.208 176.101 175.800 0.155 0.000 1.060 137 F CA -1.026 57.059 58.000 0.141 0.000 0.997 137 F CB 1.324 40.444 39.000 0.199 0.000 1.271 137 F HN 0.058 nan 8.300 nan 0.000 0.488 138 V N 2.282 122.435 119.914 0.400 0.000 2.425 138 V HA 0.322 4.442 4.120 -0.000 0.000 0.276 138 V C 0.648 176.937 176.094 0.325 0.000 1.017 138 V CA 0.440 62.929 62.300 0.315 0.000 1.062 138 V CB -0.341 31.635 31.823 0.256 0.000 0.997 138 V HN 1.029 nan 8.190 nan 0.000 0.476 139 A N 3.451 126.509 122.820 0.396 0.000 3.021 139 A HA -0.077 4.243 4.320 -0.000 0.000 0.257 139 A C 0.918 178.732 177.584 0.383 0.000 1.277 139 A CA 1.113 53.376 52.037 0.377 0.000 1.012 139 A CB -1.611 17.498 19.000 0.182 0.000 1.147 139 A HN 1.812 nan 8.150 nan 0.000 0.861 140 G N -2.837 106.230 108.800 0.446 0.000 2.815 140 G HA2 0.777 4.737 3.960 -0.000 0.000 0.305 140 G HA3 0.777 4.737 3.960 -0.000 0.000 0.305 140 G C -0.282 174.830 174.900 0.354 0.000 1.277 140 G CA 0.308 45.740 45.100 0.553 0.000 0.795 140 G HN 2.351 nan 8.290 nan 0.000 0.528 141 C N -1.731 117.628 119.300 0.099 0.000 3.321 141 C HA 0.908 5.368 4.460 -0.000 0.000 0.329 141 C C 0.675 175.541 174.990 -0.206 0.000 1.394 141 C CA -0.021 58.831 59.018 -0.277 0.000 1.291 141 C CB 1.194 28.635 27.740 -0.499 0.000 1.606 141 C HN 1.602 nan 8.230 nan 0.000 0.463 142 G N 1.090 109.660 108.800 -0.383 0.000 2.569 142 G HA2 0.469 4.429 3.960 -0.000 0.000 0.249 142 G HA3 0.469 4.429 3.960 -0.000 0.000 0.249 142 G C -0.424 174.488 174.900 0.020 0.000 1.216 142 G CA -0.474 44.537 45.100 -0.147 0.000 0.845 142 G HN 1.015 nan 8.290 nan 0.000 0.568 143 K N -0.304 120.134 120.400 0.063 0.000 2.319 143 K HA 0.074 4.394 4.320 -0.000 0.000 0.265 143 K C -0.405 176.181 176.600 -0.024 0.000 1.000 143 K CA -0.037 56.115 56.287 -0.225 0.000 0.943 143 K CB 0.517 32.643 32.500 -0.623 0.000 0.950 143 K HN 0.241 nan 8.250 nan 0.000 0.485 144 F N 3.206 122.990 119.950 -0.278 0.000 2.733 144 F HA 0.095 4.622 4.527 -0.000 0.000 0.344 144 F C 0.704 176.447 175.800 -0.096 0.000 1.179 144 F CA -0.737 57.175 58.000 -0.146 0.000 1.316 144 F CB -1.389 37.553 39.000 -0.096 0.000 1.577 144 F HN 0.512 nan 8.300 nan 0.000 0.591 145 Y N 0.504 120.894 120.300 0.150 0.000 2.224 145 Y HA -0.155 4.395 4.550 -0.000 0.000 0.289 145 Y C 1.574 177.523 175.900 0.081 0.000 1.146 145 Y CA 1.307 59.456 58.100 0.082 0.000 1.182 145 Y CB -0.198 38.278 38.460 0.026 0.000 0.983 145 Y HN 0.313 nan 8.280 nan 0.000 0.524 146 E N -0.818 119.510 120.200 0.213 0.000 2.734 146 E HA 0.376 4.726 4.350 -0.000 0.000 0.211 146 E C 0.490 177.128 176.600 0.064 0.000 0.991 146 E CA 0.063 56.543 56.400 0.133 0.000 1.065 146 E CB 0.633 30.411 29.700 0.129 0.000 1.047 146 E HN 0.321 nan 8.360 nan 0.000 0.470 147 G N 0.565 109.392 108.800 0.046 0.000 2.663 147 G HA2 0.430 4.390 3.960 -0.000 0.000 0.299 147 G HA3 0.430 4.390 3.960 -0.000 0.000 0.299 147 G C -0.521 174.340 174.900 -0.065 0.000 1.372 147 G CA -0.415 44.657 45.100 -0.046 0.000 0.781 147 G HN 0.026 nan 8.290 nan 0.000 0.491 148 T N -3.068 111.391 114.554 -0.158 0.000 2.938 148 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 148 T C 1.586 176.104 174.700 -0.304 0.000 1.028 148 T CA 0.622 62.654 62.100 -0.114 0.000 1.005 148 T CB 1.538 70.374 68.868 -0.053 0.000 1.157 148 T HN 1.377 nan 8.240 nan 0.000 0.550 149 A N 0.168 122.950 122.820 -0.063 0.000 1.930 149 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 149 A C 1.942 179.470 177.584 -0.093 0.000 1.175 149 A CA 2.054 54.087 52.037 -0.008 0.000 0.627 149 A CB -1.349 17.765 19.000 0.190 0.000 0.815 149 A HN 0.989 nan 8.150 nan 0.000 0.443 150 D N -0.431 119.927 120.400 -0.069 0.000 2.117 150 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 150 D C 1.920 178.148 176.300 -0.120 0.000 0.987 150 D CA 1.625 55.584 54.000 -0.067 0.000 0.829 150 D CB -0.125 40.648 40.800 -0.044 0.000 0.961 150 D HN 0.626 nan 8.370 nan 0.000 0.460 151 E N -0.848 119.245 120.200 -0.178 0.000 2.106 151 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 151 E C 1.860 178.306 176.600 -0.258 0.000 0.984 151 E CA 0.731 57.009 56.400 -0.203 0.000 0.806 151 E CB -0.107 29.466 29.700 -0.212 0.000 0.750 151 E HN 0.287 nan 8.360 nan 0.000 0.458 152 M N 0.394 119.761 119.600 -0.388 0.000 2.175 152 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 152 M C 1.989 178.191 176.300 -0.164 0.000 1.063 152 M CA 1.349 56.432 55.300 -0.362 0.000 1.119 152 M CB -0.224 32.028 32.600 -0.579 0.000 1.377 152 M HN 0.119 nan 8.290 nan 0.000 0.415 153 C N 0.336 119.575 119.300 -0.102 0.000 2.429 153 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 153 C C 2.528 177.489 174.990 -0.048 0.000 1.262 153 C CA 1.104 60.102 59.018 -0.032 0.000 1.733 153 C CB -1.020 26.717 27.740 -0.005 0.000 2.010 153 C HN 0.555 nan 8.230 nan 0.000 0.483 154 K N 1.095 121.448 120.400 -0.078 0.000 2.057 154 K HA -0.102 4.217 4.320 -0.000 0.000 0.207 154 K C 2.269 178.816 176.600 -0.088 0.000 1.049 154 K CA 1.567 57.809 56.287 -0.077 0.000 0.931 154 K CB -0.340 32.104 32.500 -0.094 0.000 0.714 154 K HN 0.485 nan 8.250 nan 0.000 0.440 155 A N 1.431 124.178 122.820 -0.122 0.000 1.902 155 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 155 A C 2.116 179.640 177.584 -0.100 0.000 1.181 155 A CA 1.329 53.288 52.037 -0.130 0.000 0.623 155 A CB -0.539 18.351 19.000 -0.185 0.000 0.818 155 A HN 0.141 nan 8.150 nan 0.000 0.443 156 L N -1.141 120.028 121.223 -0.089 0.000 2.127 156 L HA -0.003 4.337 4.340 -0.000 0.000 0.203 156 L C 2.391 179.250 176.870 -0.018 0.000 1.080 156 L CA 0.748 55.545 54.840 -0.073 0.000 0.768 156 L CB -0.422 41.598 42.059 -0.064 0.000 0.924 156 L HN 0.334 nan 8.230 nan 0.000 0.444 157 L N -1.151 120.084 121.223 0.019 0.000 2.249 157 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 157 L C 2.105 179.017 176.870 0.070 0.000 1.090 157 L CA 0.740 55.636 54.840 0.093 0.000 0.802 157 L CB -0.178 41.933 42.059 0.087 0.000 0.947 157 L HN 0.228 nan 8.230 nan 0.000 0.453 158 E N -0.421 119.790 120.200 0.017 0.000 2.152 158 E HA -0.021 4.328 4.350 -0.000 0.000 0.195 158 E C 2.199 178.797 176.600 -0.004 0.000 0.934 158 E CA 0.388 56.789 56.400 0.003 0.000 0.869 158 E CB 0.246 29.936 29.700 -0.016 0.000 0.842 158 E HN 0.086 nan 8.360 nan 0.000 0.472 159 V N 1.953 121.855 119.914 -0.019 0.000 2.231 159 V HA -0.207 3.913 4.120 -0.000 0.000 0.240 159 V C 2.352 178.435 176.094 -0.018 0.000 1.039 159 V CA 1.516 63.810 62.300 -0.010 0.000 0.998 159 V CB -0.456 31.352 31.823 -0.025 0.000 0.639 159 V HN 0.205 nan 8.190 nan 0.000 0.451 160 L N 0.444 121.653 121.223 -0.023 0.000 2.109 160 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 160 L C 2.552 179.436 176.870 0.022 0.000 1.086 160 L CA 1.455 56.284 54.840 -0.019 0.000 0.760 160 L CB -1.053 40.980 42.059 -0.044 0.000 0.910 160 L HN 0.510 nan 8.230 nan 0.000 0.437 161 G N -0.267 108.576 108.800 0.071 0.000 2.509 161 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 161 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 161 G C 1.674 176.667 174.900 0.154 0.000 1.124 161 G CA 0.120 45.365 45.100 0.240 0.000 0.776 161 G HN 0.300 nan 8.290 nan 0.000 0.547 162 R N -0.746 119.780 120.500 0.042 0.000 2.334 162 R HA 0.318 4.658 4.340 -0.000 0.000 0.216 162 R C 0.457 176.725 176.300 -0.053 0.000 0.905 162 R CA -0.401 55.690 56.100 -0.016 0.000 1.064 162 R CB 0.067 30.348 30.300 -0.032 0.000 1.046 162 R HN 0.274 nan 8.270 nan 0.000 0.508 163 L N 1.611 122.799 121.223 -0.058 0.000 2.472 163 L HA 0.178 4.518 4.340 -0.000 0.000 0.260 163 L C -1.918 174.941 176.870 -0.019 0.000 1.209 163 L CA -1.960 52.815 54.840 -0.109 0.000 0.817 163 L CB -0.039 41.957 42.059 -0.106 0.000 1.106 163 L HN -0.213 nan 8.230 nan 0.000 0.479 164 P HA 0.030 nan 4.420 nan 0.000 0.265 164 P C -2.128 175.201 177.300 0.048 0.000 1.193 164 P CA -0.847 62.278 63.100 0.041 0.000 0.765 164 P CB 0.065 31.819 31.700 0.089 0.000 0.823 165 P HA -0.178 nan 4.420 nan 0.000 0.219 165 P C 0.807 178.120 177.300 0.021 0.000 1.146 165 P CA 1.420 64.536 63.100 0.027 0.000 0.808 165 P CB -0.152 31.544 31.700 -0.006 0.000 0.779 166 D N -2.187 118.224 120.400 0.018 0.000 2.349 166 D HA -0.040 4.600 4.640 -0.000 0.000 0.224 166 D C -0.041 176.262 176.300 0.006 0.000 1.029 166 D CA 0.337 54.340 54.000 0.005 0.000 0.879 166 D CB -1.369 39.433 40.800 0.003 0.000 0.906 166 D HN 0.009 nan 8.370 nan 0.000 0.528 167 T N 1.664 116.241 114.554 0.039 0.000 2.908 167 T HA 0.085 4.435 4.350 -0.000 0.000 0.301 167 T C 0.359 175.032 174.700 -0.045 0.000 1.019 167 T CA -0.140 61.987 62.100 0.044 0.000 1.152 167 T CB 0.464 69.420 68.868 0.146 0.000 0.966 167 T HN -0.016 nan 8.240 nan 0.000 0.540 168 R N 2.289 122.725 120.500 -0.107 0.000 2.389 168 R HA 0.386 4.726 4.340 -0.000 0.000 0.295 168 R C -0.538 175.551 176.300 -0.352 0.000 1.075 168 R CA -0.326 55.623 56.100 -0.252 0.000 1.005 168 R CB 0.489 30.621 30.300 -0.281 0.000 0.987 168 R HN 0.399 nan 8.270 nan 0.000 0.452 169 V N 5.301 124.978 119.914 -0.396 0.000 2.350 169 V HA 0.271 4.391 4.120 -0.000 0.000 0.276 169 V C -0.899 174.924 176.094 -0.452 0.000 1.028 169 V CA -0.522 61.587 62.300 -0.318 0.000 0.860 169 V CB 0.620 32.354 31.823 -0.149 0.000 0.990 169 V HN 0.596 nan 8.190 nan 0.000 0.453 170 Y N 4.252 124.326 120.300 -0.377 0.000 2.464 170 Y HA 0.487 5.037 4.550 -0.000 0.000 0.326 170 Y C 0.710 176.548 175.900 -0.103 0.000 0.969 170 Y CA -0.716 57.116 58.100 -0.447 0.000 1.270 170 Y CB 1.266 39.040 38.460 -1.143 0.000 1.103 170 Y HN 0.835 nan 8.280 nan 0.000 0.491 171 C N -0.992 118.509 119.300 0.335 0.000 2.352 171 C HA 0.806 5.266 4.460 -0.000 0.000 0.387 171 C C 1.810 177.201 174.990 0.667 0.000 1.294 171 C CA 0.077 59.372 59.018 0.462 0.000 2.137 171 C CB 0.926 28.938 27.740 0.452 0.000 2.146 171 C HN 0.944 nan 8.230 nan 0.000 0.559 172 G N -1.229 107.952 108.800 0.635 0.000 2.464 172 G HA2 0.156 4.116 3.960 -0.000 0.000 0.217 172 G HA3 0.156 4.116 3.960 -0.000 0.000 0.217 172 G C 0.670 175.592 174.900 0.036 0.000 1.138 172 G CA 0.598 46.001 45.100 0.505 0.000 0.793 172 G HN 0.863 nan 8.290 nan 0.000 0.539 173 H N -1.105 118.035 119.070 0.116 0.000 2.865 173 H HA 0.339 4.895 4.556 -0.000 0.000 0.372 173 H C -1.037 174.056 175.328 -0.392 0.000 1.173 173 H CA -0.735 55.020 56.048 -0.489 0.000 1.147 173 H CB 2.236 31.107 29.762 -1.485 0.000 1.805 173 H HN 0.031 nan 8.280 nan 0.000 0.553 174 E N 1.850 121.849 120.200 -0.335 0.000 1.964 174 E HA 0.088 4.438 4.350 -0.000 0.000 0.264 174 E C -0.819 175.779 176.600 -0.003 0.000 1.120 174 E CA 0.041 56.411 56.400 -0.050 0.000 1.061 174 E CB -0.514 29.138 29.700 -0.081 0.000 1.190 174 E HN 0.376 nan 8.360 nan 0.000 0.459 175 Y N 1.080 121.331 120.300 -0.081 0.000 2.531 175 Y HA 0.165 4.714 4.550 -0.000 0.000 0.249 175 Y C 1.702 177.561 175.900 -0.068 0.000 1.168 175 Y CA -0.307 57.698 58.100 -0.157 0.000 1.226 175 Y CB -0.072 38.167 38.460 -0.367 0.000 1.177 175 Y HN 0.282 nan 8.280 nan 0.000 0.527 176 T N 0.516 115.151 114.554 0.135 0.000 2.665 176 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 176 T C 2.126 176.860 174.700 0.057 0.000 1.035 176 T CA 1.864 64.034 62.100 0.117 0.000 1.151 176 T CB -0.231 68.725 68.868 0.146 0.000 0.862 176 T HN 0.268 nan 8.240 nan 0.000 0.438 177 I N 1.331 121.896 120.570 -0.008 0.000 2.179 177 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 177 I C 2.410 178.527 176.117 -0.000 0.000 1.088 177 I CA 1.420 62.697 61.300 -0.038 0.000 1.357 177 I CB -0.440 37.472 38.000 -0.147 0.000 1.051 177 I HN 0.340 nan 8.210 nan 0.000 0.409 178 N N 0.585 119.284 118.700 -0.003 0.000 2.188 178 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 178 N C 1.545 177.110 175.510 0.092 0.000 1.018 178 N CA 0.918 53.988 53.050 0.033 0.000 0.858 178 N CB -0.117 38.353 38.487 -0.028 0.000 0.989 178 N HN 0.334 nan 8.380 nan 0.000 0.426 179 N N 1.302 120.059 118.700 0.094 0.000 2.120 179 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 179 N C 1.734 177.334 175.510 0.149 0.000 1.024 179 N CA 0.814 53.963 53.050 0.165 0.000 0.852 179 N CB -0.383 38.228 38.487 0.207 0.000 1.003 179 N HN 0.254 nan 8.380 nan 0.000 0.424 180 L N 0.859 122.130 121.223 0.080 0.000 2.156 180 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 180 L C 2.103 178.995 176.870 0.036 0.000 1.095 180 L CA 0.910 55.766 54.840 0.027 0.000 0.770 180 L CB -0.157 41.889 42.059 -0.022 0.000 0.914 180 L HN 0.113 nan 8.230 nan 0.000 0.439 181 K N -0.531 119.919 120.400 0.083 0.000 2.097 181 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 181 K C 2.046 178.719 176.600 0.122 0.000 1.049 181 K CA 1.448 57.810 56.287 0.125 0.000 0.933 181 K CB -0.222 32.387 32.500 0.181 0.000 0.717 181 K HN 0.107 nan 8.250 nan 0.000 0.442 182 F N 1.736 121.628 119.950 -0.096 0.000 2.113 182 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 182 F C 2.163 177.775 175.800 -0.312 0.000 1.103 182 F CA 1.199 58.923 58.000 -0.459 0.000 1.248 182 F CB -0.464 38.244 39.000 -0.486 0.000 0.999 182 F HN -0.042 nan 8.300 nan 0.000 0.475 183 A N 0.804 123.453 122.820 -0.285 0.000 1.908 183 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 183 A C 2.430 179.811 177.584 -0.339 0.000 1.181 183 A CA 1.904 53.730 52.037 -0.351 0.000 0.627 183 A CB -0.973 17.961 19.000 -0.109 0.000 0.818 183 A HN 0.499 nan 8.150 nan 0.000 0.445 184 R N -1.508 118.876 120.500 -0.194 0.000 2.120 184 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 184 R C 2.120 178.322 176.300 -0.165 0.000 1.123 184 R CA 1.881 57.902 56.100 -0.131 0.000 0.975 184 R CB -0.424 29.857 30.300 -0.031 0.000 0.866 184 R HN 0.746 nan 8.270 nan 0.000 0.446 185 H N -0.249 118.628 119.070 -0.322 0.000 2.357 185 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 185 H C 1.761 176.754 175.328 -0.559 0.000 1.082 185 H CA 1.931 57.791 56.048 -0.314 0.000 1.342 185 H CB 0.005 29.597 29.762 -0.283 0.000 1.389 185 H HN 0.014 nan 8.280 nan 0.000 0.511 186 V N 0.189 119.534 119.914 -0.949 0.000 2.379 186 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 186 V C 0.446 176.128 176.094 -0.687 0.000 1.044 186 V CA 1.800 63.358 62.300 -1.238 0.000 1.036 186 V CB -0.210 30.977 31.823 -1.060 0.000 0.664 186 V HN 0.444 nan 8.190 nan 0.000 0.453 187 E N 0.461 120.400 120.200 -0.436 0.000 2.873 187 E HA 0.203 4.553 4.350 -0.000 0.000 0.232 187 E C -2.025 174.473 176.600 -0.169 0.000 1.123 187 E CA -1.433 54.819 56.400 -0.246 0.000 0.809 187 E CB 1.423 31.012 29.700 -0.186 0.000 1.366 187 E HN 0.331 nan 8.360 nan 0.000 0.400 188 P HA -0.073 nan 4.420 nan 0.000 0.230 188 P C 0.988 178.256 177.300 -0.054 0.000 1.158 188 P CA 0.639 63.688 63.100 -0.085 0.000 0.769 188 P CB 0.388 32.046 31.700 -0.069 0.000 0.807 189 G N -0.596 108.171 108.800 -0.055 0.000 3.088 189 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.217 189 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.217 189 G C 0.569 175.451 174.900 -0.030 0.000 1.159 189 G CA -0.105 44.974 45.100 -0.035 0.000 0.760 189 G HN 0.220 nan 8.290 nan 0.000 0.550 190 N N 1.315 119.992 118.700 -0.038 0.000 2.406 190 N HA 0.354 5.094 4.740 -0.000 0.000 0.251 190 N C 1.352 176.860 175.510 -0.004 0.000 1.069 190 N CA 0.237 53.274 53.050 -0.022 0.000 0.947 190 N CB 1.592 40.060 38.487 -0.031 0.000 1.111 190 N HN -0.013 nan 8.380 nan 0.000 0.497 191 A N 4.279 127.101 122.820 0.004 0.000 1.930 191 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 191 A C 2.068 179.669 177.584 0.028 0.000 1.175 191 A CA 1.662 53.707 52.037 0.012 0.000 0.627 191 A CB -0.696 18.310 19.000 0.010 0.000 0.815 191 A HN 0.749 nan 8.150 nan 0.000 0.443 192 A N 0.018 122.865 122.820 0.045 0.000 1.940 192 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 192 A C 2.100 179.744 177.584 0.099 0.000 1.176 192 A CA 1.548 53.640 52.037 0.091 0.000 0.631 192 A CB -0.580 18.498 19.000 0.130 0.000 0.814 192 A HN 0.511 nan 8.150 nan 0.000 0.446 193 I N -0.057 120.558 120.570 0.075 0.000 2.142 193 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 193 I C 2.788 178.902 176.117 -0.005 0.000 1.078 193 I CA 1.874 63.189 61.300 0.026 0.000 1.343 193 I CB -0.363 37.640 38.000 0.006 0.000 1.046 193 I HN 0.481 nan 8.210 nan 0.000 0.405 194 R N 1.193 121.698 120.500 0.008 0.000 2.120 194 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 194 R C 1.801 178.118 176.300 0.028 0.000 1.123 194 R CA 1.449 57.558 56.100 0.015 0.000 0.975 194 R CB -0.666 29.643 30.300 0.015 0.000 0.866 194 R HN 0.390 nan 8.270 nan 0.000 0.446 195 E N 0.976 121.194 120.200 0.031 0.000 2.072 195 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 195 E C 1.875 178.512 176.600 0.062 0.000 0.985 195 E CA 1.174 57.601 56.400 0.045 0.000 0.801 195 E CB 0.038 29.757 29.700 0.032 0.000 0.750 195 E HN 0.153 nan 8.360 nan 0.000 0.452 196 K N 0.939 121.341 120.400 0.003 0.000 2.097 196 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 196 K C 1.932 178.585 176.600 0.087 0.000 1.050 196 K CA 0.581 56.849 56.287 -0.032 0.000 0.938 196 K CB -0.308 31.979 32.500 -0.355 0.000 0.718 196 K HN 0.025 nan 8.250 nan 0.000 0.442 197 L N 0.350 121.592 121.223 0.032 0.000 2.017 197 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 197 L C 2.055 178.976 176.870 0.086 0.000 1.073 197 L CA 2.275 57.144 54.840 0.047 0.000 0.745 197 L CB -1.074 40.999 42.059 0.023 0.000 0.894 197 L HN 0.206 nan 8.230 nan 0.000 0.432 198 A N -1.310 121.569 122.820 0.097 0.000 1.902 198 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 198 A C 2.164 179.832 177.584 0.141 0.000 1.181 198 A CA 1.705 53.802 52.037 0.099 0.000 0.623 198 A CB -1.531 17.522 19.000 0.088 0.000 0.818 198 A HN 0.765 nan 8.150 nan 0.000 0.443 199 W N 0.704 122.003 121.300 -0.002 0.000 2.358 199 W HA -0.124 4.536 4.660 -0.000 0.000 0.303 199 W C 2.373 178.903 176.519 0.017 0.000 1.208 199 W CA 2.239 59.588 57.345 0.007 0.000 1.274 199 W CB -0.192 29.267 29.460 -0.003 0.000 1.138 199 W HN 0.338 nan 8.180 nan 0.000 0.515 200 A N 0.482 123.383 122.820 0.136 0.000 1.930 200 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 200 A C 1.939 179.466 177.584 -0.095 0.000 1.175 200 A CA 1.921 53.918 52.037 -0.066 0.000 0.627 200 A CB -0.715 18.355 19.000 0.117 0.000 0.815 200 A HN 0.377 nan 8.150 nan 0.000 0.443 201 K N -0.660 119.728 120.400 -0.019 0.000 2.097 201 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 201 K C 2.100 178.701 176.600 0.003 0.000 1.049 201 K CA 1.588 57.889 56.287 0.023 0.000 0.933 201 K CB -0.073 32.448 32.500 0.036 0.000 0.717 201 K HN 0.516 nan 8.250 nan 0.000 0.442 202 E N 1.349 121.499 120.200 -0.084 0.000 2.072 202 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 202 E C 1.600 178.091 176.600 -0.181 0.000 0.985 202 E CA 1.456 57.786 56.400 -0.118 0.000 0.801 202 E CB 0.143 29.769 29.700 -0.124 0.000 0.750 202 E HN 0.012 nan 8.360 nan 0.000 0.452 203 K N -0.262 119.931 120.400 -0.344 0.000 2.057 203 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 203 K C 2.181 178.725 176.600 -0.093 0.000 1.049 203 K CA 1.321 57.408 56.287 -0.332 0.000 0.931 203 K CB -0.762 31.367 32.500 -0.618 0.000 0.714 203 K HN 0.290 nan 8.250 nan 0.000 0.440 204 Y N 1.821 122.026 120.300 -0.159 0.000 2.181 204 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 204 Y C 2.758 178.622 175.900 -0.060 0.000 1.146 204 Y CA 1.471 59.525 58.100 -0.076 0.000 1.164 204 Y CB -0.501 37.929 38.460 -0.049 0.000 0.982 204 Y HN 0.040 nan 8.280 nan 0.000 0.515 205 S N 0.123 115.793 115.700 -0.049 0.000 2.368 205 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 205 S C 1.874 176.403 174.600 -0.117 0.000 1.030 205 S CA 1.492 59.625 58.200 -0.111 0.000 0.999 205 S CB -0.810 62.361 63.200 -0.047 0.000 0.844 205 S HN 0.563 nan 8.310 nan 0.000 0.459 206 I N -2.240 118.274 120.570 -0.093 0.000 3.793 206 I HA 0.424 4.594 4.170 -0.000 0.000 0.315 206 I C 1.206 177.281 176.117 -0.069 0.000 1.275 206 I CA 0.454 61.709 61.300 -0.075 0.000 1.214 206 I CB -0.584 37.379 38.000 -0.061 0.000 1.018 206 I HN 0.375 nan 8.210 nan 0.000 0.439 207 G N 1.546 110.296 108.800 -0.083 0.000 2.160 207 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 207 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 207 G C -0.259 174.640 174.900 -0.001 0.000 1.022 207 G CA 0.056 45.124 45.100 -0.053 0.000 0.741 207 G HN 0.670 nan 8.290 nan 0.000 0.508 208 E N 0.524 120.720 120.200 -0.007 0.000 2.191 208 E HA 0.449 4.799 4.350 -0.000 0.000 0.274 208 E C -2.388 174.239 176.600 0.045 0.000 0.948 208 E CA -2.130 54.279 56.400 0.014 0.000 0.802 208 E CB 1.767 31.455 29.700 -0.021 0.000 1.137 208 E HN 0.132 nan 8.360 nan 0.000 0.397 209 P HA -0.025 nan 4.420 nan 0.000 0.269 209 P C 0.544 177.898 177.300 0.090 0.000 1.215 209 P CA -0.055 63.123 63.100 0.129 0.000 0.780 209 P CB 0.495 32.170 31.700 -0.040 0.000 0.898 210 T N -2.714 111.933 114.554 0.155 0.000 3.129 210 T HA 0.182 4.532 4.350 -0.000 0.000 0.251 210 T C 0.630 175.495 174.700 0.276 0.000 1.117 210 T CA -0.175 62.074 62.100 0.248 0.000 1.034 210 T CB -0.820 68.215 68.868 0.278 0.000 0.968 210 T HN 0.270 nan 8.240 nan 0.000 0.526 211 V N -0.561 119.423 119.914 0.117 0.000 2.713 211 V HA 0.759 4.879 4.120 -0.000 0.000 0.307 211 V C -2.635 173.451 176.094 -0.013 0.000 1.052 211 V CA -2.689 59.622 62.300 0.018 0.000 0.967 211 V CB 1.278 33.110 31.823 0.014 0.000 1.019 211 V HN 0.044 nan 8.190 nan 0.000 0.459 212 P HA 0.402 nan 4.420 nan 0.000 0.282 212 P C -0.296 176.869 177.300 -0.225 0.000 1.259 212 P CA -0.173 62.614 63.100 -0.520 0.000 0.826 212 P CB 1.690 32.737 31.700 -1.088 0.000 1.064 213 S N 0.500 116.091 115.700 -0.181 0.000 2.677 213 S HA 0.726 5.196 4.470 -0.000 0.000 0.290 213 S C 0.106 174.624 174.600 -0.137 0.000 1.124 213 S CA -0.360 57.791 58.200 -0.082 0.000 1.017 213 S CB 0.395 63.629 63.200 0.057 0.000 1.215 213 S HN 0.703 nan 8.310 nan 0.000 0.524 214 T N -1.931 112.567 114.554 -0.092 0.000 2.916 214 T HA 0.544 4.894 4.350 -0.000 0.000 0.292 214 T C 1.023 175.678 174.700 -0.074 0.000 1.055 214 T CA -0.989 61.057 62.100 -0.091 0.000 1.009 214 T CB 0.824 69.649 68.868 -0.071 0.000 1.118 214 T HN 0.449 nan 8.240 nan 0.000 0.497 215 L N 1.076 122.276 121.223 -0.037 0.000 2.083 215 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 215 L C 3.160 180.076 176.870 0.076 0.000 1.083 215 L CA 1.719 56.559 54.840 0.001 0.000 0.752 215 L CB -0.924 41.181 42.059 0.076 0.000 0.899 215 L HN 0.974 nan 8.230 nan 0.000 0.433 216 A N 0.075 122.928 122.820 0.056 0.000 1.883 216 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 216 A C 2.153 179.712 177.584 -0.042 0.000 1.186 216 A CA 1.903 53.970 52.037 0.050 0.000 0.624 216 A CB -0.483 18.512 19.000 -0.007 0.000 0.822 216 A HN 0.474 nan 8.150 nan 0.000 0.444 217 E N -0.520 119.599 120.200 -0.136 0.000 2.077 217 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 217 E C 1.966 178.098 176.600 -0.781 0.000 0.989 217 E CA 1.070 57.281 56.400 -0.314 0.000 0.800 217 E CB -0.141 29.469 29.700 -0.150 0.000 0.746 217 E HN 0.527 nan 8.360 nan 0.000 0.452 218 E N 0.270 120.139 120.200 -0.551 0.000 2.153 218 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 218 E C 1.741 178.001 176.600 -0.567 0.000 0.988 218 E CA 0.816 56.832 56.400 -0.640 0.000 0.811 218 E CB -0.233 29.245 29.700 -0.369 0.000 0.746 218 E HN 0.276 nan 8.360 nan 0.000 0.466 219 F N 0.981 120.755 119.950 -0.294 0.000 2.451 219 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 219 F C 2.548 178.221 175.800 -0.212 0.000 1.101 219 F CA 1.500 59.383 58.000 -0.195 0.000 1.436 219 F CB -0.342 38.574 39.000 -0.139 0.000 1.074 219 F HN 0.060 nan 8.300 nan 0.000 0.553 220 T N -3.124 111.324 114.554 -0.177 0.000 3.044 220 T HA -0.100 4.250 4.350 -0.000 0.000 0.255 220 T C 1.193 175.841 174.700 -0.086 0.000 1.073 220 T CA 1.116 63.141 62.100 -0.125 0.000 1.125 220 T CB -0.407 68.396 68.868 -0.108 0.000 0.908 220 T HN 0.404 nan 8.240 nan 0.000 0.480 221 Y N -1.039 119.251 120.300 -0.017 0.000 2.540 221 Y HA 0.525 5.075 4.550 -0.000 0.000 0.257 221 Y C -0.012 175.863 175.900 -0.041 0.000 1.090 221 Y CA -2.024 56.056 58.100 -0.033 0.000 1.242 221 Y CB -0.717 37.729 38.460 -0.023 0.000 1.325 221 Y HN 0.051 nan 8.280 nan 0.000 0.544 222 N N 4.791 123.550 118.700 0.098 0.000 2.408 222 N HA 0.200 4.940 4.740 -0.000 0.000 0.257 222 N C -1.818 173.684 175.510 -0.013 0.000 1.064 222 N CA -2.372 50.753 53.050 0.125 0.000 0.952 222 N CB 1.692 40.223 38.487 0.073 0.000 1.093 222 N HN 0.046 nan 8.380 nan 0.000 0.490 223 P HA -0.087 nan 4.420 nan 0.000 0.220 223 P C 0.989 178.099 177.300 -0.316 0.000 1.148 223 P CA 1.143 64.060 63.100 -0.306 0.000 0.803 223 P CB 0.047 31.439 31.700 -0.513 0.000 0.782 224 F N -0.782 119.200 119.950 0.054 0.000 2.259 224 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 224 F C 2.528 178.321 175.800 -0.011 0.000 1.088 224 F CA 0.913 58.943 58.000 0.049 0.000 1.358 224 F CB -1.072 37.971 39.000 0.072 0.000 1.040 224 F HN -0.221 nan 8.300 nan 0.000 0.505 225 M N -0.389 119.240 119.600 0.048 0.000 2.492 225 M HA 0.006 4.486 4.480 -0.000 0.000 0.262 225 M C 1.035 177.333 176.300 -0.002 0.000 1.090 225 M CA 1.178 56.411 55.300 -0.111 0.000 1.110 225 M CB -0.697 31.627 32.600 -0.460 0.000 1.407 225 M HN 0.070 nan 8.290 nan 0.000 0.470 226 R N 0.543 121.045 120.500 0.003 0.000 2.552 226 R HA 0.125 4.465 4.340 -0.000 0.000 0.314 226 R C 1.655 177.965 176.300 0.016 0.000 1.041 226 R CA -0.165 55.952 56.100 0.027 0.000 1.076 226 R CB 0.025 30.315 30.300 -0.017 0.000 1.290 226 R HN 0.252 nan 8.270 nan 0.000 0.563 227 V N -2.180 117.757 119.914 0.038 0.000 3.078 227 V HA -0.120 4.000 4.120 -0.000 0.000 0.265 227 V C 1.547 177.665 176.094 0.040 0.000 1.122 227 V CA 1.171 63.496 62.300 0.041 0.000 1.141 227 V CB -0.426 31.444 31.823 0.078 0.000 0.735 227 V HN 0.213 nan 8.190 nan 0.000 0.498 228 R N 0.194 120.722 120.500 0.046 0.000 2.310 228 R HA 0.208 4.548 4.340 -0.000 0.000 0.202 228 R C 0.309 176.620 176.300 0.018 0.000 0.933 228 R CA -0.022 56.098 56.100 0.033 0.000 1.054 228 R CB 0.102 30.424 30.300 0.036 0.000 0.985 228 R HN 0.526 nan 8.270 nan 0.000 0.489 229 E N 1.275 121.483 120.200 0.014 0.000 2.313 229 E HA 0.053 4.403 4.350 -0.000 0.000 0.276 229 E C 0.506 177.102 176.600 -0.006 0.000 1.031 229 E CA -0.184 56.216 56.400 0.000 0.000 0.857 229 E CB 1.088 30.784 29.700 -0.006 0.000 1.040 229 E HN -0.105 nan 8.360 nan 0.000 0.408 230 K N 1.079 121.474 120.400 -0.009 0.000 2.152 230 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 230 K C 1.898 178.490 176.600 -0.013 0.000 1.048 230 K CA 1.663 57.944 56.287 -0.009 0.000 0.933 230 K CB -0.546 31.948 32.500 -0.011 0.000 0.721 230 K HN 0.640 nan 8.250 nan 0.000 0.447 231 T N -0.840 113.701 114.554 -0.021 0.000 2.821 231 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 231 T C 2.209 176.891 174.700 -0.030 0.000 1.046 231 T CA 1.175 63.257 62.100 -0.030 0.000 1.139 231 T CB -0.595 68.245 68.868 -0.046 0.000 0.871 231 T HN -0.090 nan 8.240 nan 0.000 0.454 232 V N 1.907 121.798 119.914 -0.039 0.000 2.379 232 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 232 V C 2.921 179.022 176.094 0.011 0.000 1.044 232 V CA 1.606 63.880 62.300 -0.043 0.000 1.036 232 V CB -0.854 30.927 31.823 -0.071 0.000 0.664 232 V HN 0.495 nan 8.190 nan 0.000 0.453 233 Q N -0.225 119.580 119.800 0.008 0.000 2.084 233 Q HA -0.294 4.046 4.340 -0.000 0.000 0.202 233 Q C 2.371 178.379 176.000 0.014 0.000 0.978 233 Q CA 1.932 57.744 55.803 0.016 0.000 0.844 233 Q CB -0.232 28.512 28.738 0.010 0.000 0.898 233 Q HN 0.682 nan 8.270 nan 0.000 0.426 234 Q N 0.095 119.900 119.800 0.009 0.000 2.084 234 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 234 Q C 1.939 177.939 176.000 -0.001 0.000 0.978 234 Q CA 1.719 57.522 55.803 -0.001 0.000 0.844 234 Q CB -0.086 28.649 28.738 -0.004 0.000 0.898 234 Q HN 0.483 nan 8.270 nan 0.000 0.426 235 H N -0.401 118.623 119.070 -0.076 0.000 2.352 235 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 235 H C 1.611 176.903 175.328 -0.059 0.000 1.097 235 H CA 2.120 58.110 56.048 -0.098 0.000 1.311 235 H CB -0.135 29.531 29.762 -0.159 0.000 1.377 235 H HN 0.354 nan 8.280 nan 0.000 0.504 236 A N -0.509 122.306 122.820 -0.008 0.000 2.119 236 A HA 0.204 4.523 4.320 -0.000 0.000 0.216 236 A C 1.972 179.531 177.584 -0.042 0.000 1.152 236 A CA 0.947 52.973 52.037 -0.019 0.000 0.708 236 A CB -0.828 18.204 19.000 0.054 0.000 0.805 236 A HN 0.846 nan 8.150 nan 0.000 0.460 237 G N -0.833 107.939 108.800 -0.045 0.000 2.198 237 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.257 237 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.257 237 G C -0.224 174.670 174.900 -0.009 0.000 1.042 237 G CA 0.521 45.601 45.100 -0.033 0.000 0.791 237 G HN 0.504 nan 8.290 nan 0.000 0.502 238 E N -1.205 118.996 120.200 0.002 0.000 2.378 238 E HA 0.725 5.075 4.350 -0.000 0.000 0.265 238 E C 0.826 177.432 176.600 0.011 0.000 0.932 238 E CA 0.045 56.452 56.400 0.011 0.000 0.795 238 E CB 1.320 31.035 29.700 0.024 0.000 1.296 238 E HN 0.478 nan 8.360 nan 0.000 0.438 239 T N -2.876 111.686 114.554 0.012 0.000 3.275 239 T HA 0.222 4.572 4.350 -0.000 0.000 0.298 239 T C -0.344 174.363 174.700 0.012 0.000 0.988 239 T CA -0.543 61.563 62.100 0.010 0.000 0.936 239 T CB -0.126 68.746 68.868 0.005 0.000 1.159 239 T HN 0.434 nan 8.240 nan 0.000 0.519 240 D N -0.020 120.391 120.400 0.019 0.000 2.602 240 D HA 0.299 4.939 4.640 -0.000 0.000 0.236 240 D C -2.612 173.707 176.300 0.031 0.000 1.209 240 D CA -1.637 52.376 54.000 0.021 0.000 0.831 240 D CB 2.097 42.908 40.800 0.019 0.000 1.478 240 D HN -0.175 nan 8.370 nan 0.000 0.438 241 P HA -0.043 nan 4.420 nan 0.000 0.219 241 P C 1.702 179.038 177.300 0.061 0.000 1.150 241 P CA 0.428 63.556 63.100 0.047 0.000 0.814 241 P CB 0.354 32.080 31.700 0.043 0.000 0.787 242 V N 0.657 120.601 119.914 0.050 0.000 2.307 242 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 242 V C 2.779 178.920 176.094 0.077 0.000 1.045 242 V CA 2.702 65.037 62.300 0.058 0.000 1.024 242 V CB -2.136 29.709 31.823 0.036 0.000 0.651 242 V HN 0.274 nan 8.190 nan 0.000 0.449 243 T N -2.787 111.804 114.554 0.061 0.000 2.867 243 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 243 T C 1.794 176.541 174.700 0.079 0.000 1.057 243 T CA 1.970 64.109 62.100 0.065 0.000 1.136 243 T CB -0.672 68.224 68.868 0.045 0.000 0.874 243 T HN 0.431 nan 8.240 nan 0.000 0.466 244 T N 1.888 116.487 114.554 0.075 0.000 2.708 244 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 244 T C 1.856 176.631 174.700 0.126 0.000 1.037 244 T CA 1.700 63.849 62.100 0.082 0.000 1.146 244 T CB -0.468 68.437 68.868 0.062 0.000 0.865 244 T HN 0.354 nan 8.240 nan 0.000 0.435 245 M N 1.318 121.012 119.600 0.157 0.000 2.108 245 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 245 M C 2.180 178.653 176.300 0.288 0.000 1.066 245 M CA 1.625 57.082 55.300 0.262 0.000 1.107 245 M CB -0.302 32.455 32.600 0.261 0.000 1.356 245 M HN 0.013 nan 8.290 nan 0.000 0.406 246 R N -0.470 120.164 120.500 0.224 0.000 2.081 246 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 246 R C 2.020 178.395 176.300 0.125 0.000 1.131 246 R CA 1.631 57.850 56.100 0.197 0.000 0.960 246 R CB -0.462 29.928 30.300 0.151 0.000 0.856 246 R HN 0.521 nan 8.270 nan 0.000 0.436 247 A N 0.069 122.960 122.820 0.118 0.000 1.898 247 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 247 A C 2.222 179.887 177.584 0.136 0.000 1.181 247 A CA 1.406 53.504 52.037 0.101 0.000 0.620 247 A CB -0.418 18.632 19.000 0.083 0.000 0.819 247 A HN 0.220 nan 8.150 nan 0.000 0.442 248 V N 0.003 120.023 119.914 0.176 0.000 2.427 248 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 248 V C 2.646 178.903 176.094 0.271 0.000 1.051 248 V CA 2.271 64.714 62.300 0.240 0.000 1.048 248 V CB -0.795 31.102 31.823 0.123 0.000 0.666 248 V HN 0.625 nan 8.190 nan 0.000 0.456 249 R N 0.657 121.290 120.500 0.223 0.000 2.090 249 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 249 R C 2.371 178.573 176.300 -0.164 0.000 1.110 249 R CA 1.562 57.638 56.100 -0.040 0.000 0.973 249 R CB -0.551 29.388 30.300 -0.602 0.000 0.869 249 R HN 0.456 nan 8.270 nan 0.000 0.440 250 R N 0.225 120.676 120.500 -0.081 0.000 2.081 250 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 250 R C 2.048 178.341 176.300 -0.012 0.000 1.131 250 R CA 1.913 57.979 56.100 -0.056 0.000 0.960 250 R CB -0.255 30.042 30.300 -0.005 0.000 0.856 250 R HN 0.406 nan 8.270 nan 0.000 0.436 251 E N 0.545 120.783 120.200 0.063 0.000 2.077 251 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 251 E C 1.868 178.475 176.600 0.012 0.000 0.989 251 E CA 1.335 57.819 56.400 0.140 0.000 0.800 251 E CB 0.048 29.941 29.700 0.321 0.000 0.746 251 E HN 0.235 nan 8.360 nan 0.000 0.452 252 K N 0.283 120.507 120.400 -0.293 0.000 2.097 252 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 252 K C 1.600 178.017 176.600 -0.305 0.000 1.049 252 K CA 1.631 57.460 56.287 -0.763 0.000 0.933 252 K CB 0.047 31.918 32.500 -1.050 0.000 0.717 252 K HN 0.075 nan 8.250 nan 0.000 0.442 253 D N 0.974 121.253 120.400 -0.202 0.000 2.190 253 D HA -0.187 4.452 4.640 -0.000 0.000 0.200 253 D C 1.262 177.523 176.300 -0.066 0.000 0.992 253 D CA 1.350 55.266 54.000 -0.140 0.000 0.854 253 D CB 0.079 40.800 40.800 -0.133 0.000 0.936 253 D HN 0.575 nan 8.370 nan 0.000 0.462 254 Q N -0.840 118.950 119.800 -0.017 0.000 2.159 254 Q HA 0.098 4.438 4.340 -0.000 0.000 0.217 254 Q C -0.006 176.029 176.000 0.057 0.000 0.818 254 Q CA -0.560 55.250 55.803 0.012 0.000 1.008 254 Q CB -0.081 28.667 28.738 0.017 0.000 1.148 254 Q HN 0.081 nan 8.270 nan 0.000 0.491 255 F N 3.228 123.123 119.950 -0.091 0.000 2.538 255 F HA 0.149 4.676 4.527 -0.000 0.000 0.371 255 F C 0.277 176.040 175.800 -0.062 0.000 1.087 255 F CA -0.381 57.584 58.000 -0.058 0.000 1.250 255 F CB 0.802 39.766 39.000 -0.059 0.000 1.110 255 F HN -0.128 nan 8.300 nan 0.000 0.570 256 K N 7.687 127.693 120.400 -0.657 0.000 2.284 256 K HA 0.188 4.508 4.320 -0.000 0.000 0.287 256 K C -0.395 175.706 176.600 -0.831 0.000 1.081 256 K CA -0.669 55.284 56.287 -0.556 0.000 0.910 256 K CB 0.338 32.616 32.500 -0.370 0.000 1.088 256 K HN 0.575 nan 8.250 nan 0.000 0.478 257 M N 6.377 125.720 119.600 -0.428 0.000 2.268 257 M HA 0.109 4.589 4.480 -0.000 0.000 0.349 257 M C -1.788 174.410 176.300 -0.171 0.000 1.485 257 M CA -1.669 53.499 55.300 -0.219 0.000 1.094 257 M CB 0.038 32.618 32.600 -0.034 0.000 1.843 257 M HN 0.554 nan 8.290 nan 0.000 0.460 258 P HA 0.249 nan 4.420 nan 0.000 0.274 258 P C 0.226 177.515 177.300 -0.018 0.000 1.246 258 P CA -0.388 62.677 63.100 -0.060 0.000 0.795 258 P CB 1.050 32.744 31.700 -0.010 0.000 1.006 259 R N -0.166 120.326 120.500 -0.014 0.000 2.236 259 R HA 0.039 4.379 4.340 -0.000 0.000 0.208 259 R C -0.225 176.082 176.300 0.012 0.000 1.036 259 R CA 0.908 57.006 56.100 -0.002 0.000 1.001 259 R CB 0.212 30.509 30.300 -0.004 0.000 0.896 259 R HN 0.566 nan 8.270 nan 0.000 0.464 260 D N 0.000 120.412 120.400 0.019 0.000 6.856 260 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 260 D CA 0.000 54.016 54.000 0.027 0.000 0.868 260 D CB 0.000 40.815 40.800 0.025 0.000 0.688 260 D HN 0.000 nan 8.370 nan 0.000 0.683