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 2qlg_1_A DATA FIRST_RESID 6 DATA SEQUENCE EVIKEFMRFK EHMEGSVNGH EFEIEGEGEG RPYEGTQTAR LKVTKGGPLP DATA SEQUENCE FAWDILSPQI XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKVR GTNFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEMKMRL RLKDGGHYDA EVKTTYMAKK PVQLPGAYKT DIKLDITSHN DATA SEQUENCE EDYTIVEQYE RAEGRHS 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.635 176.600 0.058 0.000 1.382 6 E CA 0.000 56.438 56.400 0.064 0.000 0.976 6 E CB 0.000 29.752 29.700 0.086 0.000 0.812 7 V N -0.438 119.512 119.914 0.059 0.000 2.626 7 V HA 0.206 4.327 4.120 0.001 0.000 0.252 7 V C 1.265 177.345 176.094 -0.024 0.000 1.067 7 V CA 1.249 63.561 62.300 0.020 0.000 1.081 7 V CB -0.625 31.223 31.823 0.042 0.000 0.686 7 V HN 0.768 nan 8.190 nan 0.000 0.468 8 I N 2.653 123.244 120.570 0.036 0.000 2.294 8 I HA 0.275 4.446 4.170 0.001 0.000 0.295 8 I C 0.292 176.497 176.117 0.147 0.000 1.098 8 I CA -0.318 60.984 61.300 0.004 0.000 1.277 8 I CB 0.383 38.385 38.000 0.004 0.000 1.434 8 I HN 0.143 nan 8.210 nan 0.000 0.498 9 K N 5.523 125.962 120.400 0.064 0.000 2.102 9 K HA 0.191 4.512 4.320 0.001 0.000 0.244 9 K C 0.987 177.748 176.600 0.269 0.000 1.021 9 K CA -0.365 56.011 56.287 0.149 0.000 0.913 9 K CB 0.593 33.146 32.500 0.089 0.000 1.062 9 K HN 0.443 nan 8.250 nan 0.000 0.485 10 E N 0.051 120.416 120.200 0.275 0.000 2.265 10 E HA -0.123 4.228 4.350 0.001 0.000 0.196 10 E C -0.131 176.682 176.600 0.355 0.000 0.996 10 E CA 0.832 57.436 56.400 0.339 0.000 0.832 10 E CB -0.028 29.803 29.700 0.219 0.000 0.756 10 E HN 0.301 nan 8.360 nan 0.000 0.491 11 F N 0.946 120.981 119.950 0.143 0.000 2.518 11 F HA 0.397 4.924 4.527 0.001 0.000 0.323 11 F C -1.011 174.860 175.800 0.118 0.000 1.129 11 F CA -0.945 57.142 58.000 0.146 0.000 0.920 11 F CB 1.125 40.189 39.000 0.106 0.000 1.160 11 F HN -0.316 nan 8.300 nan 0.000 0.440 12 M N 5.952 125.253 119.600 -0.499 0.000 2.446 12 M HA 0.476 4.956 4.480 0.001 0.000 0.294 12 M C -0.664 175.430 176.300 -0.343 0.000 1.158 12 M CA -0.494 54.595 55.300 -0.351 0.000 0.899 12 M CB 2.852 35.352 32.600 -0.167 0.000 1.687 12 M HN 0.663 nan 8.290 nan 0.000 0.455 13 R N 1.134 121.485 120.500 -0.249 0.000 2.782 13 R HA 0.876 5.216 4.340 0.001 0.000 0.258 13 R C -1.122 175.234 176.300 0.093 0.000 1.055 13 R CA -0.443 55.570 56.100 -0.144 0.000 1.065 13 R CB 1.833 32.046 30.300 -0.144 0.000 1.172 13 R HN 0.613 nan 8.270 nan 0.000 0.510 14 F N -1.737 118.206 119.950 -0.013 0.000 2.626 14 F HA 0.623 5.150 4.527 0.001 0.000 0.311 14 F C -1.379 174.364 175.800 -0.096 0.000 1.088 14 F CA -1.308 56.637 58.000 -0.092 0.000 0.949 14 F CB 1.319 40.185 39.000 -0.223 0.000 1.322 14 F HN -0.030 nan 8.300 nan 0.000 0.461 15 K N 1.789 122.268 120.400 0.133 0.000 2.324 15 K HA 0.454 4.775 4.320 0.001 0.000 0.253 15 K C -1.527 175.220 176.600 0.245 0.000 0.932 15 K CA -0.531 55.832 56.287 0.126 0.000 0.799 15 K CB 2.349 34.892 32.500 0.071 0.000 1.154 15 K HN 0.977 nan 8.250 nan 0.000 0.425 16 E N 1.326 121.716 120.200 0.317 0.000 2.272 16 E HA 0.258 4.609 4.350 0.001 0.000 0.269 16 E C -1.610 175.179 176.600 0.316 0.000 0.877 16 E CA -0.646 55.980 56.400 0.377 0.000 0.755 16 E CB 1.444 31.455 29.700 0.518 0.000 1.192 16 E HN 0.602 nan 8.360 nan 0.000 0.422 17 H N 4.410 123.598 119.070 0.196 0.000 2.547 17 H HA 0.498 5.055 4.556 0.001 0.000 0.342 17 H C -1.322 174.085 175.328 0.132 0.000 1.048 17 H CA -0.750 55.386 56.048 0.147 0.000 1.204 17 H CB 1.202 31.022 29.762 0.098 0.000 1.493 17 H HN 0.482 nan 8.280 nan 0.000 0.511 18 M N 5.028 124.314 119.600 -0.522 0.000 2.393 18 M HA 0.404 4.885 4.480 0.001 0.000 0.299 18 M C -1.803 174.211 176.300 -0.478 0.000 1.103 18 M CA -0.405 54.710 55.300 -0.309 0.000 0.910 18 M CB 2.101 34.709 32.600 0.013 0.000 1.659 18 M HN 0.895 nan 8.290 nan 0.000 0.445 19 E N 3.112 123.106 120.200 -0.344 0.000 2.408 19 E HA 0.939 5.290 4.350 0.001 0.000 0.275 19 E C -0.798 175.493 176.600 -0.516 0.000 0.935 19 E CA -1.084 55.067 56.400 -0.415 0.000 0.775 19 E CB 2.553 32.162 29.700 -0.151 0.000 1.277 19 E HN 0.956 nan 8.360 nan 0.000 0.455 20 G N 0.326 108.634 108.800 -0.821 0.000 2.367 20 G HA2 0.427 4.388 3.960 0.001 0.000 0.272 20 G HA3 0.427 4.388 3.960 0.001 0.000 0.272 20 G C -1.348 173.198 174.900 -0.591 0.000 1.271 20 G CA -0.224 44.536 45.100 -0.566 0.000 0.893 20 G HN 1.205 nan 8.290 nan 0.000 0.485 21 S N -1.931 113.689 115.700 -0.133 0.000 2.547 21 S HA 0.766 5.237 4.470 0.001 0.000 0.270 21 S C -1.566 173.144 174.600 0.182 0.000 1.150 21 S CA -0.608 57.670 58.200 0.130 0.000 0.850 21 S CB 1.946 65.172 63.200 0.044 0.000 1.118 21 S HN 1.591 nan 8.310 nan 0.000 0.461 22 V N 2.220 122.225 119.914 0.151 0.000 2.569 22 V HA 0.520 4.641 4.120 0.001 0.000 0.301 22 V C -0.499 175.599 176.094 0.006 0.000 1.044 22 V CA -0.809 61.416 62.300 -0.125 0.000 0.874 22 V CB 1.166 32.411 31.823 -0.963 0.000 1.002 22 V HN 1.067 nan 8.190 nan 0.000 0.424 23 N N 3.782 122.523 118.700 0.067 0.000 2.727 23 N HA -0.206 4.535 4.740 0.001 0.000 0.249 23 N C 1.162 176.746 175.510 0.124 0.000 1.048 23 N CA 1.904 55.014 53.050 0.101 0.000 0.714 23 N CB -0.970 37.581 38.487 0.106 0.000 0.959 23 N HN 1.567 nan 8.380 nan 0.000 0.544 24 G N -1.559 107.308 108.800 0.112 0.000 2.205 24 G HA2 -0.383 3.578 3.960 0.001 0.000 0.261 24 G HA3 -0.383 3.578 3.960 0.001 0.000 0.261 24 G C -0.079 174.907 174.900 0.143 0.000 0.980 24 G CA 0.644 45.807 45.100 0.104 0.000 0.632 24 G HN 0.841 nan 8.290 nan 0.000 0.533 25 H N 1.823 120.979 119.070 0.144 0.000 2.690 25 H HA 0.546 5.103 4.556 0.003 0.000 0.289 25 H C 0.431 175.939 175.328 0.300 0.000 1.089 25 H CA -0.505 55.674 56.048 0.217 0.000 1.299 25 H CB 0.429 30.363 29.762 0.286 0.000 1.405 25 H HN 0.275 nan 8.280 nan 0.000 0.463 26 E N 4.601 124.780 120.200 -0.035 0.000 2.373 26 E HA 0.184 4.534 4.350 0.001 0.000 0.263 26 E C -0.590 176.126 176.600 0.193 0.000 1.073 26 E CA -0.059 56.357 56.400 0.027 0.000 0.894 26 E CB 1.282 30.941 29.700 -0.069 0.000 1.008 26 E HN 0.557 nan 8.360 nan 0.000 0.420 27 F N -1.677 118.334 119.950 0.101 0.000 2.817 27 F HA 0.576 5.104 4.527 0.002 0.000 0.317 27 F C -1.060 174.796 175.800 0.092 0.000 1.168 27 F CA -1.000 57.081 58.000 0.136 0.000 0.911 27 F CB 1.415 40.562 39.000 0.245 0.000 1.337 27 F HN 0.220 nan 8.300 nan 0.000 0.464 28 E N 1.089 121.471 120.200 0.303 0.000 2.366 28 E HA 0.680 5.031 4.350 0.001 0.000 0.278 28 E C -1.731 175.031 176.600 0.271 0.000 0.923 28 E CA -0.763 55.714 56.400 0.128 0.000 0.761 28 E CB 3.444 33.201 29.700 0.095 0.000 1.231 28 E HN 0.629 nan 8.360 nan 0.000 0.443 29 I N 1.707 122.379 120.570 0.170 0.000 2.730 29 I HA 0.324 4.495 4.170 0.001 0.000 0.298 29 I C -0.696 175.505 176.117 0.141 0.000 1.089 29 I CA -0.742 60.693 61.300 0.224 0.000 1.041 29 I CB 1.955 40.144 38.000 0.316 0.000 1.235 29 I HN 0.282 nan 8.210 nan 0.000 0.423 30 E N 3.082 123.396 120.200 0.190 0.000 2.256 30 E HA 0.781 5.132 4.350 0.001 0.000 0.267 30 E C -0.624 176.094 176.600 0.197 0.000 0.892 30 E CA -0.680 55.834 56.400 0.190 0.000 0.775 30 E CB 2.480 32.286 29.700 0.176 0.000 1.207 30 E HN 0.792 nan 8.360 nan 0.000 0.420 31 G N 0.778 109.698 108.800 0.201 0.000 2.692 31 G HA2 0.595 4.556 3.960 0.001 0.000 0.291 31 G HA3 0.595 4.556 3.960 0.001 0.000 0.291 31 G C -1.476 173.483 174.900 0.098 0.000 1.423 31 G CA -0.801 44.407 45.100 0.180 0.000 0.843 31 G HN 0.377 nan 8.290 nan 0.000 0.486 32 E N -0.860 119.322 120.200 -0.029 0.000 2.331 32 E HA 0.761 5.111 4.350 0.001 0.000 0.275 32 E C -0.124 176.203 176.600 -0.454 0.000 0.895 32 E CA -0.809 55.461 56.400 -0.217 0.000 0.753 32 E CB 1.865 31.494 29.700 -0.119 0.000 1.216 32 E HN 1.011 nan 8.360 nan 0.000 0.434 33 G N 0.853 109.042 108.800 -1.020 0.000 2.725 33 G HA2 0.696 4.657 3.960 0.001 0.000 0.288 33 G HA3 0.696 4.657 3.960 0.001 0.000 0.288 33 G C -1.443 173.028 174.900 -0.715 0.000 1.399 33 G CA -0.841 43.637 45.100 -1.037 0.000 0.859 33 G HN 0.788 nan 8.290 nan 0.000 0.479 34 E N -1.282 118.715 120.200 -0.337 0.000 2.413 34 E HA 0.746 5.097 4.350 0.001 0.000 0.277 34 E C -0.459 176.096 176.600 -0.075 0.000 0.958 34 E CA -0.958 55.323 56.400 -0.199 0.000 0.779 34 E CB 2.125 31.813 29.700 -0.021 0.000 1.278 34 E HN 1.417 nan 8.360 nan 0.000 0.456 35 G N 0.581 109.367 108.800 -0.024 0.000 2.430 35 G HA2 0.413 4.373 3.960 0.001 0.000 0.300 35 G HA3 0.413 4.373 3.960 0.001 0.000 0.300 35 G C -1.586 173.571 174.900 0.428 0.000 1.330 35 G CA -1.083 44.157 45.100 0.234 0.000 0.813 35 G HN 0.366 nan 8.290 nan 0.000 0.487 36 R N 0.963 121.746 120.500 0.471 0.000 2.352 36 R HA 0.328 4.669 4.340 0.001 0.000 0.304 36 R C -2.041 174.442 176.300 0.305 0.000 1.104 36 R CA -1.592 54.733 56.100 0.375 0.000 0.991 36 R CB 2.426 32.929 30.300 0.340 0.000 1.140 36 R HN 0.194 nan 8.270 nan 0.000 0.540 37 P HA -0.184 nan 4.420 nan 0.000 0.217 37 P C 0.301 177.458 177.300 -0.238 0.000 1.148 37 P CA 1.417 64.335 63.100 -0.302 0.000 0.828 37 P CB 0.137 31.433 31.700 -0.673 0.000 0.783 38 Y N -1.011 119.337 120.300 0.080 0.000 2.519 38 Y HA 0.007 4.558 4.550 0.001 0.000 0.287 38 Y C 2.048 178.004 175.900 0.094 0.000 1.128 38 Y CA 0.477 58.626 58.100 0.081 0.000 1.282 38 Y CB -0.306 38.195 38.460 0.067 0.000 1.027 38 Y HN -0.075 nan 8.280 nan 0.000 0.551 39 E N -0.602 119.739 120.200 0.235 0.000 2.452 39 E HA 0.148 4.499 4.350 0.001 0.000 0.197 39 E C 1.712 178.403 176.600 0.151 0.000 1.022 39 E CA 0.605 57.117 56.400 0.186 0.000 0.890 39 E CB 0.071 29.890 29.700 0.198 0.000 0.918 39 E HN 0.377 nan 8.360 nan 0.000 0.496 40 G N 2.151 111.040 108.800 0.150 0.000 2.176 40 G HA2 -0.271 3.690 3.960 0.001 0.000 0.252 40 G HA3 -0.271 3.690 3.960 0.001 0.000 0.252 40 G C 0.363 175.328 174.900 0.108 0.000 1.024 40 G CA 0.910 46.079 45.100 0.115 0.000 0.755 40 G HN 0.330 nan 8.290 nan 0.000 0.507 41 T N -2.421 112.239 114.554 0.177 0.000 2.887 41 T HA 0.790 5.141 4.350 0.001 0.000 0.288 41 T C -0.607 174.160 174.700 0.111 0.000 1.021 41 T CA 0.061 62.234 62.100 0.121 0.000 1.000 41 T CB 2.530 71.560 68.868 0.269 0.000 1.034 41 T HN 1.291 nan 8.240 nan 0.000 0.467 42 Q N 0.088 119.872 119.800 -0.026 0.000 2.522 42 Q HA 0.688 5.029 4.340 0.001 0.000 0.285 42 Q C -1.509 174.537 176.000 0.077 0.000 0.982 42 Q CA -1.202 54.554 55.803 -0.077 0.000 0.805 42 Q CB 1.778 30.238 28.738 -0.462 0.000 1.457 42 Q HN 0.842 nan 8.270 nan 0.000 0.394 43 T N -1.758 112.865 114.554 0.114 0.000 2.896 43 T HA 0.960 5.311 4.350 0.001 0.000 0.297 43 T C -0.833 173.913 174.700 0.077 0.000 1.108 43 T CA -0.316 61.885 62.100 0.168 0.000 1.004 43 T CB 1.933 70.908 68.868 0.178 0.000 1.159 43 T HN 1.108 nan 8.240 nan 0.000 0.499 44 A N 1.043 123.926 122.820 0.105 0.000 2.594 44 A HA 0.856 5.177 4.320 0.001 0.000 0.295 44 A C -1.356 176.271 177.584 0.071 0.000 1.071 44 A CA -1.107 50.956 52.037 0.043 0.000 0.685 44 A CB 1.661 20.788 19.000 0.212 0.000 1.285 44 A HN 0.700 nan 8.150 nan 0.000 0.405 45 R N 0.737 121.254 120.500 0.028 0.000 2.310 45 R HA 0.698 5.038 4.340 0.001 0.000 0.324 45 R C -0.864 175.482 176.300 0.076 0.000 0.955 45 R CA -0.366 55.754 56.100 0.033 0.000 0.830 45 R CB 1.098 31.398 30.300 -0.000 0.000 1.154 45 R HN 0.539 nan 8.270 nan 0.000 0.458 46 L N 2.648 123.927 121.223 0.093 0.000 2.319 46 L HA 0.672 5.013 4.340 0.001 0.000 0.267 46 L C -0.211 176.712 176.870 0.089 0.000 1.011 46 L CA -0.812 54.130 54.840 0.169 0.000 0.818 46 L CB 1.580 43.861 42.059 0.370 0.000 1.316 46 L HN 0.635 nan 8.230 nan 0.000 0.432 47 K N -0.312 120.176 120.400 0.147 0.000 2.542 47 K HA 0.589 4.910 4.320 0.001 0.000 0.259 47 K C -1.655 175.049 176.600 0.175 0.000 0.932 47 K CA -0.774 55.575 56.287 0.104 0.000 0.820 47 K CB 1.980 34.519 32.500 0.065 0.000 1.345 47 K HN 0.133 nan 8.250 nan 0.000 0.432 48 V N 3.107 123.122 119.914 0.168 0.000 2.427 48 V HA 0.064 4.184 4.120 0.001 0.000 0.268 48 V C 1.208 177.399 176.094 0.161 0.000 1.046 48 V CA 0.379 62.802 62.300 0.204 0.000 0.970 48 V CB 0.666 32.595 31.823 0.176 0.000 1.001 48 V HN 1.080 nan 8.190 nan 0.000 0.476 49 T N 0.887 115.545 114.554 0.175 0.000 3.022 49 T HA 0.338 4.689 4.350 0.001 0.000 0.250 49 T C 0.513 175.294 174.700 0.136 0.000 1.060 49 T CA 0.610 62.794 62.100 0.140 0.000 1.013 49 T CB 0.112 69.064 68.868 0.141 0.000 0.982 49 T HN 0.773 nan 8.240 nan 0.000 0.508 50 K N -0.058 120.441 120.400 0.165 0.000 2.525 50 K HA 0.679 4.999 4.320 0.001 0.000 0.254 50 K C 0.704 177.426 176.600 0.204 0.000 0.934 50 K CA -0.488 55.889 56.287 0.149 0.000 0.802 50 K CB 0.730 33.302 32.500 0.120 0.000 1.295 50 K HN 0.995 nan 8.250 nan 0.000 0.433 51 G N 0.106 109.015 108.800 0.182 0.000 2.176 51 G HA2 0.008 3.969 3.960 0.001 0.000 0.253 51 G HA3 0.008 3.969 3.960 0.001 0.000 0.253 51 G C 0.746 175.852 174.900 0.344 0.000 0.979 51 G CA 0.697 45.958 45.100 0.268 0.000 0.641 51 G HN 1.821 nan 8.290 nan 0.000 0.530 52 G N 0.504 109.424 108.800 0.200 0.000 2.448 52 G HA2 0.674 4.635 3.960 0.001 0.000 0.285 52 G HA3 0.674 4.635 3.960 0.001 0.000 0.285 52 G C -1.357 173.599 174.900 0.093 0.000 1.176 52 G CA -0.355 44.817 45.100 0.120 0.000 0.852 52 G HN 0.330 nan 8.290 nan 0.000 0.530 53 P HA 0.340 nan 4.420 nan 0.000 0.282 53 P C -0.192 177.022 177.300 -0.143 0.000 1.249 53 P CA -0.584 62.498 63.100 -0.030 0.000 0.806 53 P CB 1.392 33.070 31.700 -0.037 0.000 0.984 54 L N 3.932 124.986 121.223 -0.283 0.000 2.416 54 L HA 0.183 4.524 4.340 0.001 0.000 0.272 54 L C -1.170 175.312 176.870 -0.646 0.000 1.161 54 L CA -1.426 53.023 54.840 -0.653 0.000 0.845 54 L CB 0.301 41.706 42.059 -1.090 0.000 1.119 54 L HN 0.308 nan 8.230 nan 0.000 0.464 55 P HA 0.061 nan 4.420 nan 0.000 0.257 55 P C -0.633 176.537 177.300 -0.218 0.000 1.325 55 P CA 0.311 63.205 63.100 -0.343 0.000 0.850 55 P CB -0.102 31.452 31.700 -0.244 0.000 1.324 56 F N -2.037 117.728 119.950 -0.308 0.000 2.640 56 F HA 0.818 5.346 4.527 0.000 0.000 0.324 56 F C -0.385 175.203 175.800 -0.353 0.000 1.077 56 F CA -2.369 55.426 58.000 -0.341 0.000 0.965 56 F CB 0.329 39.094 39.000 -0.391 0.000 1.351 56 F HN -0.229 nan 8.300 nan 0.000 0.487 57 A N 2.390 125.116 122.820 -0.157 0.000 2.546 57 A HA 0.001 4.322 4.320 0.001 0.000 0.243 57 A C 0.784 178.258 177.584 -0.183 0.000 1.063 57 A CA -0.175 51.708 52.037 -0.258 0.000 0.757 57 A CB -0.359 18.481 19.000 -0.268 0.000 0.991 57 A HN 1.080 nan 8.150 nan 0.000 0.503 58 W N 2.675 123.694 121.300 -0.469 0.000 2.350 58 W HA -0.171 4.489 4.660 0.001 0.000 0.289 58 W C 0.320 176.806 176.519 -0.055 0.000 1.215 58 W CA 1.972 59.151 57.345 -0.276 0.000 1.236 58 W CB -0.074 29.212 29.460 -0.291 0.000 1.130 58 W HN 0.843 nan 8.180 nan 0.000 0.541 59 D N 1.220 121.615 120.400 -0.009 0.000 2.228 59 D HA -0.226 4.415 4.640 0.001 0.000 0.203 59 D C 1.961 178.411 176.300 0.251 0.000 0.988 59 D CA 2.040 56.093 54.000 0.089 0.000 0.864 59 D CB -0.565 40.137 40.800 -0.164 0.000 0.928 59 D HN 0.512 nan 8.370 nan 0.000 0.469 60 I N -2.588 118.040 120.570 0.096 0.000 2.928 60 I HA -0.052 4.118 4.170 0.001 0.000 0.266 60 I C 1.880 178.085 176.117 0.147 0.000 1.234 60 I CA 0.645 62.090 61.300 0.242 0.000 1.483 60 I CB -0.164 37.838 38.000 0.004 0.000 1.097 60 I HN -0.121 nan 8.210 nan 0.000 0.455 61 L N 1.115 122.272 121.223 -0.110 0.000 2.354 61 L HA 0.027 4.367 4.340 0.001 0.000 0.212 61 L C 2.876 179.618 176.870 -0.213 0.000 1.091 61 L CA 0.928 55.628 54.840 -0.235 0.000 0.828 61 L CB -0.449 41.246 42.059 -0.607 0.000 0.973 61 L HN 0.409 nan 8.230 nan 0.000 0.461 62 S N 0.779 116.363 115.700 -0.193 0.000 2.387 62 S HA -0.096 4.375 4.470 0.001 0.000 0.230 62 S C -0.555 174.095 174.600 0.083 0.000 1.035 62 S CA 1.006 59.242 58.200 0.059 0.000 1.014 62 S CB -1.673 61.731 63.200 0.339 0.000 0.836 62 S HN 0.236 nan 8.310 nan 0.000 0.466 63 P HA 0.070 nan 4.420 nan 0.000 0.229 63 P C 1.197 178.472 177.300 -0.041 0.000 1.160 63 P CA 0.720 63.752 63.100 -0.114 0.000 0.777 63 P CB -0.039 31.486 31.700 -0.291 0.000 0.814 64 Q N -1.217 118.633 119.800 0.083 0.000 2.354 64 Q HA 0.073 4.414 4.340 0.001 0.000 0.203 64 Q C 1.215 177.356 176.000 0.235 0.000 0.933 64 Q CA 0.467 56.431 55.803 0.268 0.000 0.901 64 Q CB -0.354 28.545 28.738 0.268 0.000 1.007 64 Q HN 0.265 nan 8.270 nan 0.000 0.495 70 K N 0.863 121.243 120.400 -0.033 0.000 2.555 70 K HA 0.204 4.525 4.320 0.001 0.000 0.193 70 K C 1.764 178.337 176.600 -0.044 0.000 1.032 70 K CA 0.805 57.052 56.287 -0.066 0.000 1.004 70 K CB -0.166 32.189 32.500 -0.241 0.000 0.804 70 K HN 0.591 nan 8.250 nan 0.000 0.496 71 A N 0.218 123.018 122.820 -0.033 0.000 2.167 71 A HA -0.077 4.244 4.320 0.001 0.000 0.214 71 A C 0.301 177.693 177.584 -0.321 0.000 1.151 71 A CA 0.527 52.422 52.037 -0.236 0.000 0.735 71 A CB -0.281 18.257 19.000 -0.771 0.000 0.802 71 A HN 0.192 nan 8.150 nan 0.000 0.467 72 Y N 0.021 120.236 120.300 -0.143 0.000 2.888 72 Y HA 0.495 5.046 4.550 0.001 0.000 0.341 72 Y C -0.403 175.457 175.900 -0.067 0.000 1.241 72 Y CA -0.531 57.518 58.100 -0.084 0.000 1.440 72 Y CB 0.320 38.758 38.460 -0.037 0.000 1.517 72 Y HN -0.073 nan 8.280 nan 0.000 0.518 73 V N 1.983 121.932 119.914 0.058 0.000 2.623 73 V HA 0.253 4.374 4.120 0.001 0.000 0.304 73 V C -0.327 175.803 176.094 0.060 0.000 1.054 73 V CA -1.669 60.650 62.300 0.030 0.000 0.882 73 V CB 2.220 34.060 31.823 0.029 0.000 1.002 73 V HN 0.380 nan 8.190 nan 0.000 0.424 74 K N 3.416 123.812 120.400 -0.007 0.000 2.339 74 K HA 0.417 4.737 4.320 0.001 0.000 0.286 74 K C -0.974 175.562 176.600 -0.107 0.000 1.050 74 K CA -0.094 56.211 56.287 0.030 0.000 0.956 74 K CB 0.337 32.861 32.500 0.040 0.000 0.990 74 K HN 0.802 nan 8.250 nan 0.000 0.475 75 H N 3.228 122.302 119.070 0.007 0.000 2.637 75 H HA 0.353 4.909 4.556 0.001 0.000 0.363 75 H C -2.179 173.127 175.328 -0.037 0.000 1.131 75 H CA -1.608 54.408 56.048 -0.052 0.000 1.183 75 H CB 1.470 31.174 29.762 -0.096 0.000 1.637 75 H HN 0.598 nan 8.280 nan 0.000 0.531 76 P HA 0.115 nan 4.420 nan 0.000 0.274 76 P C 0.360 177.677 177.300 0.028 0.000 1.231 76 P CA -0.376 62.734 63.100 0.016 0.000 0.790 76 P CB 1.059 32.747 31.700 -0.020 0.000 0.951 77 A N 2.544 125.386 122.820 0.037 0.000 2.032 77 A HA -0.218 4.103 4.320 0.001 0.000 0.221 77 A C 1.567 179.162 177.584 0.018 0.000 1.165 77 A CA 2.045 54.100 52.037 0.029 0.000 0.645 77 A CB -1.103 17.913 19.000 0.026 0.000 0.807 77 A HN 0.700 nan 8.150 nan 0.000 0.453 78 D N -0.790 119.629 120.400 0.031 0.000 2.349 78 D HA 0.047 4.688 4.640 0.001 0.000 0.224 78 D C 0.376 176.684 176.300 0.014 0.000 1.029 78 D CA 0.157 54.186 54.000 0.048 0.000 0.879 78 D CB -0.248 40.618 40.800 0.110 0.000 0.906 78 D HN 0.461 nan 8.370 nan 0.000 0.528 79 I N 1.443 121.968 120.570 -0.076 0.000 2.382 79 I HA 0.243 4.414 4.170 0.001 0.000 0.285 79 I C -2.407 173.595 176.117 -0.191 0.000 1.007 79 I CA -2.383 58.794 61.300 -0.204 0.000 1.142 79 I CB 1.865 39.589 38.000 -0.461 0.000 1.289 79 I HN -0.393 nan 8.210 nan 0.000 0.453 80 P HA -0.077 nan 4.420 nan 0.000 0.262 80 P C -0.410 176.742 177.300 -0.247 0.000 1.182 80 P CA 0.124 63.146 63.100 -0.130 0.000 0.761 80 P CB 0.461 32.123 31.700 -0.065 0.000 0.795 81 D N 2.762 122.998 120.400 -0.273 0.000 2.741 81 D HA -0.004 4.636 4.640 0.001 0.000 0.233 81 D C 1.042 177.188 176.300 -0.256 0.000 1.160 81 D CA -0.483 53.211 54.000 -0.509 0.000 1.003 81 D CB -0.523 40.007 40.800 -0.449 0.000 1.064 81 D HN 0.310 nan 8.370 nan 0.000 0.503 82 Y N 1.933 122.045 120.300 -0.314 0.000 2.096 82 Y HA -0.332 4.219 4.550 0.001 0.000 0.276 82 Y C 1.616 177.355 175.900 -0.268 0.000 1.209 82 Y CA 1.954 59.916 58.100 -0.231 0.000 1.137 82 Y CB -0.129 38.212 38.460 -0.197 0.000 0.956 82 Y HN 0.318 nan 8.280 nan 0.000 0.506 83 L N -0.350 120.665 121.223 -0.347 0.000 2.093 83 L HA -0.182 4.159 4.340 0.001 0.000 0.208 83 L C 2.479 179.248 176.870 -0.169 0.000 1.085 83 L CA 1.500 56.001 54.840 -0.565 0.000 0.755 83 L CB -0.587 40.967 42.059 -0.842 0.000 0.904 83 L HN 0.112 nan 8.230 nan 0.000 0.435 84 K N 0.453 120.815 120.400 -0.064 0.000 2.057 84 K HA -0.081 4.240 4.320 0.001 0.000 0.206 84 K C 2.137 178.839 176.600 0.169 0.000 1.050 84 K CA 1.054 57.429 56.287 0.147 0.000 0.935 84 K CB -0.191 32.295 32.500 -0.023 0.000 0.715 84 K HN 0.225 nan 8.250 nan 0.000 0.439 85 L N 1.355 122.568 121.223 -0.018 0.000 2.187 85 L HA -0.194 4.147 4.340 0.001 0.000 0.213 85 L C 2.473 179.299 176.870 -0.074 0.000 1.100 85 L CA 1.311 56.134 54.840 -0.028 0.000 0.765 85 L CB -0.580 41.440 42.059 -0.066 0.000 0.904 85 L HN 0.246 nan 8.230 nan 0.000 0.437 86 S N -0.791 114.773 115.700 -0.225 0.000 2.474 86 S HA -0.061 4.409 4.470 0.001 0.000 0.235 86 S C 0.653 175.083 174.600 -0.284 0.000 0.997 86 S CA 0.059 58.057 58.200 -0.336 0.000 0.949 86 S CB -0.579 62.306 63.200 -0.525 0.000 0.766 86 S HN 0.139 nan 8.310 nan 0.000 0.517 87 F N 2.641 122.631 119.950 0.067 0.000 2.380 87 F HA 0.398 4.926 4.527 0.001 0.000 0.325 87 F C -0.720 175.119 175.800 0.065 0.000 1.136 87 F CA -2.100 55.970 58.000 0.116 0.000 1.171 87 F CB 0.508 39.634 39.000 0.209 0.000 1.230 87 F HN -0.053 nan 8.300 nan 0.000 0.554 88 P HA -0.094 nan 4.420 nan 0.000 0.235 88 P C 1.108 178.562 177.300 0.256 0.000 1.177 88 P CA 0.921 64.227 63.100 0.342 0.000 0.785 88 P CB 0.054 31.863 31.700 0.182 0.000 0.885 89 E N 0.788 121.040 120.200 0.086 0.000 2.085 89 E HA -0.025 4.325 4.350 0.001 0.000 0.194 89 E C 1.084 177.652 176.600 -0.054 0.000 0.994 89 E CA 1.436 57.849 56.400 0.022 0.000 0.801 89 E CB -0.466 29.224 29.700 -0.016 0.000 0.743 89 E HN 0.233 nan 8.360 nan 0.000 0.453 90 G N -0.765 107.846 108.800 -0.316 0.000 2.451 90 G HA2 -0.085 3.876 3.960 0.001 0.000 0.208 90 G HA3 -0.085 3.876 3.960 0.001 0.000 0.208 90 G C -0.361 174.363 174.900 -0.292 0.000 1.248 90 G CA -0.342 44.352 45.100 -0.677 0.000 0.989 90 G HN 0.606 nan 8.290 nan 0.000 0.559 91 F N -1.937 117.801 119.950 -0.354 0.000 2.779 91 F HA 0.899 5.427 4.527 0.002 0.000 0.316 91 F C -0.673 175.108 175.800 -0.032 0.000 1.164 91 F CA -1.335 56.557 58.000 -0.180 0.000 0.924 91 F CB 1.190 40.077 39.000 -0.189 0.000 1.348 91 F HN 0.652 nan 8.300 nan 0.000 0.467 92 K N 1.022 121.541 120.400 0.198 0.000 2.400 92 K HA 0.532 4.853 4.320 0.001 0.000 0.246 92 K C -1.818 174.975 176.600 0.321 0.000 0.995 92 K CA -0.817 55.489 56.287 0.032 0.000 0.840 92 K CB 2.856 35.338 32.500 -0.030 0.000 1.293 92 K HN 0.835 nan 8.250 nan 0.000 0.445 93 W N 0.596 121.913 121.300 0.027 0.000 3.127 93 W HA 0.535 5.196 4.660 0.002 0.000 0.330 93 W C -1.300 175.135 176.519 -0.140 0.000 1.187 93 W CA -0.588 56.720 57.345 -0.061 0.000 1.198 93 W CB 1.015 30.426 29.460 -0.082 0.000 1.408 93 W HN 0.508 nan 8.180 nan 0.000 0.529 94 E N 2.204 122.464 120.200 0.101 0.000 2.293 94 E HA 0.563 4.914 4.350 0.001 0.000 0.270 94 E C -1.204 175.449 176.600 0.089 0.000 0.879 94 E CA -1.050 55.356 56.400 0.010 0.000 0.756 94 E CB 3.785 33.459 29.700 -0.043 0.000 1.208 94 E HN 0.454 nan 8.360 nan 0.000 0.428 95 R N 1.490 122.059 120.500 0.115 0.000 2.740 95 R HA 0.647 4.988 4.340 0.001 0.000 0.273 95 R C -2.020 174.305 176.300 0.041 0.000 0.998 95 R CA -0.699 55.453 56.100 0.087 0.000 0.900 95 R CB 2.199 32.638 30.300 0.231 0.000 1.223 95 R HN 0.347 nan 8.270 nan 0.000 0.466 96 V N 4.769 124.681 119.914 -0.004 0.000 2.656 96 V HA 0.577 4.698 4.120 0.001 0.000 0.307 96 V C -1.185 174.881 176.094 -0.047 0.000 1.051 96 V CA -0.736 61.559 62.300 -0.009 0.000 0.893 96 V CB 2.063 33.872 31.823 -0.023 0.000 0.999 96 V HN 0.846 nan 8.190 nan 0.000 0.426 97 M N 6.501 126.078 119.600 -0.039 0.000 2.190 97 M HA 0.556 5.036 4.480 0.001 0.000 0.312 97 M C -0.910 175.282 176.300 -0.180 0.000 0.990 97 M CA -0.422 54.773 55.300 -0.175 0.000 0.927 97 M CB 1.769 34.266 32.600 -0.172 0.000 1.571 97 M HN 0.536 nan 8.290 nan 0.000 0.427 98 N N 3.428 121.974 118.700 -0.257 0.000 2.501 98 N HA 0.413 5.154 4.740 0.001 0.000 0.245 98 N C -1.355 173.999 175.510 -0.260 0.000 0.974 98 N CA -0.129 52.825 53.050 -0.159 0.000 0.941 98 N CB 1.051 39.474 38.487 -0.106 0.000 1.122 98 N HN 0.419 nan 8.380 nan 0.000 0.507 99 F N 1.055 120.947 119.950 -0.096 0.000 2.418 99 F HA 0.079 4.607 4.527 0.001 0.000 0.341 99 F C 2.162 177.886 175.800 -0.127 0.000 1.120 99 F CA -0.571 57.336 58.000 -0.155 0.000 1.232 99 F CB 0.915 39.871 39.000 -0.074 0.000 1.175 99 F HN 0.482 nan 8.300 nan 0.000 0.569 100 E N -0.029 120.167 120.200 -0.006 0.000 2.267 100 E HA -0.247 4.103 4.350 0.001 0.000 0.197 100 E C 0.493 177.170 176.600 0.128 0.000 0.998 100 E CA 1.641 58.066 56.400 0.041 0.000 0.830 100 E CB -0.444 29.279 29.700 0.038 0.000 0.751 100 E HN 0.691 nan 8.360 nan 0.000 0.491 101 D N -0.767 119.778 120.400 0.241 0.000 2.388 101 D HA 0.153 4.794 4.640 0.001 0.000 0.221 101 D C 1.241 177.609 176.300 0.113 0.000 1.133 101 D CA 0.262 54.389 54.000 0.211 0.000 0.831 101 D CB 0.575 41.553 40.800 0.296 0.000 0.962 101 D HN 0.329 nan 8.370 nan 0.000 0.502 102 G N -0.633 108.206 108.800 0.066 0.000 2.234 102 G HA2 -0.175 3.785 3.960 0.001 0.000 0.235 102 G HA3 -0.175 3.785 3.960 0.001 0.000 0.235 102 G C 0.741 175.555 174.900 -0.143 0.000 0.997 102 G CA -0.122 44.965 45.100 -0.020 0.000 0.623 102 G HN 0.778 nan 8.290 nan 0.000 0.514 103 G N -0.441 108.211 108.800 -0.246 0.000 2.484 103 G HA2 0.550 4.511 3.960 0.001 0.000 0.235 103 G HA3 0.550 4.511 3.960 0.001 0.000 0.235 103 G C -0.229 174.370 174.900 -0.501 0.000 1.282 103 G CA 0.747 45.241 45.100 -1.009 0.000 0.857 103 G HN 1.170 nan 8.290 nan 0.000 0.571 104 V N 1.677 121.259 119.914 -0.553 0.000 2.841 104 V HA 0.526 4.647 4.120 0.001 0.000 0.310 104 V C -0.446 175.686 176.094 0.062 0.000 1.090 104 V CA -0.684 61.569 62.300 -0.077 0.000 0.930 104 V CB 2.179 33.961 31.823 -0.068 0.000 1.014 104 V HN 0.606 nan 8.190 nan 0.000 0.425 105 V N 2.925 122.979 119.914 0.232 0.000 2.638 105 V HA 0.710 4.831 4.120 0.001 0.000 0.306 105 V C -0.019 176.157 176.094 0.137 0.000 1.052 105 V CA -0.397 62.051 62.300 0.247 0.000 0.885 105 V CB 2.398 34.459 31.823 0.395 0.000 0.999 105 V HN 1.061 nan 8.190 nan 0.000 0.424 106 T N 1.746 116.351 114.554 0.086 0.000 2.912 106 T HA 0.903 5.253 4.350 0.001 0.000 0.288 106 T C -0.823 173.897 174.700 0.033 0.000 1.030 106 T CA -0.784 61.343 62.100 0.044 0.000 1.020 106 T CB 2.027 70.901 68.868 0.009 0.000 1.056 106 T HN 0.387 nan 8.240 nan 0.000 0.480 107 V N 1.617 121.534 119.914 0.006 0.000 2.971 107 V HA 0.809 4.929 4.120 0.001 0.000 0.309 107 V C -0.175 175.789 176.094 -0.216 0.000 1.130 107 V CA -0.947 61.304 62.300 -0.081 0.000 0.964 107 V CB 2.375 34.190 31.823 -0.013 0.000 1.029 107 V HN 1.324 nan 8.190 nan 0.000 0.427 108 T N 0.588 114.947 114.554 -0.324 0.000 2.886 108 T HA 0.768 5.119 4.350 0.001 0.000 0.292 108 T C -1.039 173.307 174.700 -0.591 0.000 1.012 108 T CA -0.682 61.182 62.100 -0.393 0.000 0.982 108 T CB 2.254 70.986 68.868 -0.226 0.000 1.018 108 T HN 0.648 nan 8.240 nan 0.000 0.451 109 Q N 1.500 120.808 119.800 -0.820 0.000 2.379 109 Q HA 0.347 4.687 4.340 0.001 0.000 0.278 109 Q C -2.111 173.537 176.000 -0.588 0.000 1.068 109 Q CA -0.485 54.793 55.803 -0.874 0.000 0.816 109 Q CB 2.905 30.598 28.738 -1.742 0.000 1.387 109 Q HN 0.934 nan 8.270 nan 0.000 0.413 110 D N 1.076 121.259 120.400 -0.361 0.000 2.505 110 D HA 0.483 5.123 4.640 0.001 0.000 0.249 110 D C -1.353 174.847 176.300 -0.167 0.000 1.082 110 D CA -0.114 53.742 54.000 -0.239 0.000 0.839 110 D CB 1.755 42.479 40.800 -0.126 0.000 1.317 110 D HN 0.381 nan 8.370 nan 0.000 0.497 111 S N 1.120 116.668 115.700 -0.253 0.000 2.521 111 S HA 0.690 5.160 4.470 0.001 0.000 0.295 111 S C -0.717 173.949 174.600 0.109 0.000 1.098 111 S CA -0.633 57.536 58.200 -0.051 0.000 0.999 111 S CB 1.695 64.578 63.200 -0.527 0.000 1.034 111 S HN 0.595 nan 8.310 nan 0.000 0.483 112 S N 2.007 117.950 115.700 0.405 0.000 2.656 112 S HA 0.741 5.212 4.470 0.001 0.000 0.273 112 S C -1.562 173.383 174.600 0.574 0.000 1.168 112 S CA -0.907 57.570 58.200 0.461 0.000 0.817 112 S CB 1.117 64.442 63.200 0.207 0.000 1.146 112 S HN 0.632 nan 8.310 nan 0.000 0.475 113 L N 1.002 122.506 121.223 0.468 0.000 2.343 113 L HA 0.580 4.921 4.340 0.001 0.000 0.278 113 L C -1.443 175.483 176.870 0.093 0.000 0.996 113 L CA -0.298 54.661 54.840 0.199 0.000 0.831 113 L CB 1.548 43.669 42.059 0.103 0.000 1.232 113 L HN 0.870 nan 8.230 nan 0.000 0.413 114 Q N 3.004 122.819 119.800 0.026 0.000 2.337 114 Q HA 0.232 4.572 4.340 0.001 0.000 0.270 114 Q C -0.637 175.350 176.000 -0.022 0.000 1.043 114 Q CA -0.703 55.109 55.803 0.016 0.000 0.794 114 Q CB 2.077 30.834 28.738 0.031 0.000 1.281 114 Q HN 0.637 nan 8.270 nan 0.000 0.446 115 D N 1.740 122.130 120.400 -0.018 0.000 2.692 115 D HA -0.223 4.417 4.640 0.001 0.000 0.233 115 D C 0.736 177.003 176.300 -0.055 0.000 1.172 115 D CA 1.918 55.903 54.000 -0.026 0.000 0.636 115 D CB -0.991 39.801 40.800 -0.013 0.000 1.028 115 D HN 1.005 nan 8.370 nan 0.000 0.419 116 G N -0.243 108.503 108.800 -0.091 0.000 2.184 116 G HA2 -0.308 3.653 3.960 0.001 0.000 0.264 116 G HA3 -0.308 3.653 3.960 0.001 0.000 0.264 116 G C 0.002 174.766 174.900 -0.227 0.000 0.975 116 G CA 0.690 45.705 45.100 -0.142 0.000 0.642 116 G HN 0.752 nan 8.290 nan 0.000 0.536 117 E N -0.612 119.457 120.200 -0.219 0.000 2.343 117 E HA 0.679 5.030 4.350 0.001 0.000 0.270 117 E C -0.727 175.726 176.600 -0.244 0.000 0.895 117 E CA -1.400 54.846 56.400 -0.256 0.000 0.767 117 E CB 1.318 30.949 29.700 -0.116 0.000 1.248 117 E HN 0.088 nan 8.360 nan 0.000 0.440 118 F N 1.351 121.232 119.950 -0.114 0.000 2.443 118 F HA 0.216 4.744 4.527 0.001 0.000 0.353 118 F C 0.379 176.047 175.800 -0.219 0.000 1.101 118 F CA -0.550 57.339 58.000 -0.184 0.000 1.226 118 F CB 0.657 39.488 39.000 -0.282 0.000 1.140 118 F HN 0.211 nan 8.300 nan 0.000 0.557 119 I N 4.232 124.859 120.570 0.096 0.000 2.406 119 I HA 0.246 4.417 4.170 0.001 0.000 0.290 119 I C -0.970 175.257 176.117 0.183 0.000 0.999 119 I CA -0.972 60.367 61.300 0.064 0.000 1.124 119 I CB 1.157 39.220 38.000 0.104 0.000 1.289 119 I HN 0.382 nan 8.210 nan 0.000 0.441 120 Y N 3.968 124.365 120.300 0.162 0.000 2.350 120 Y HA 0.587 5.137 4.550 0.001 0.000 0.338 120 Y C 0.626 176.579 175.900 0.088 0.000 0.961 120 Y CA -1.576 56.573 58.100 0.082 0.000 1.100 120 Y CB 1.390 39.891 38.460 0.069 0.000 1.179 120 Y HN 0.575 nan 8.280 nan 0.000 0.454 121 K N 2.461 122.973 120.400 0.187 0.000 2.507 121 K HA 0.802 5.123 4.320 0.001 0.000 0.253 121 K C -1.402 175.202 176.600 0.006 0.000 0.969 121 K CA -0.640 55.728 56.287 0.135 0.000 0.908 121 K CB 0.722 33.278 32.500 0.093 0.000 1.127 121 K HN 0.491 nan 8.250 nan 0.000 0.437 122 V N 1.474 121.392 119.914 0.006 0.000 2.581 122 V HA 0.614 4.735 4.120 0.001 0.000 0.303 122 V C -0.240 175.791 176.094 -0.104 0.000 1.041 122 V CA -1.231 60.996 62.300 -0.122 0.000 0.907 122 V CB 1.530 33.310 31.823 -0.072 0.000 0.994 122 V HN 0.762 nan 8.190 nan 0.000 0.442 123 K N 2.935 123.240 120.400 -0.158 0.000 2.502 123 K HA 0.736 5.057 4.320 0.001 0.000 0.254 123 K C -1.572 174.962 176.600 -0.110 0.000 0.947 123 K CA -0.624 55.587 56.287 -0.127 0.000 0.834 123 K CB 2.432 34.862 32.500 -0.117 0.000 1.112 123 K HN 0.457 nan 8.250 nan 0.000 0.427 124 V N 3.466 123.342 119.914 -0.063 0.000 2.495 124 V HA 0.480 4.601 4.120 0.001 0.000 0.298 124 V C -0.354 175.755 176.094 0.025 0.000 1.031 124 V CA -0.936 61.378 62.300 0.023 0.000 0.871 124 V CB 1.579 33.494 31.823 0.153 0.000 0.988 124 V HN 0.629 nan 8.190 nan 0.000 0.432 125 R N 2.984 123.508 120.500 0.040 0.000 2.473 125 R HA 0.630 4.971 4.340 0.001 0.000 0.303 125 R C -0.052 176.294 176.300 0.078 0.000 1.002 125 R CA -0.373 55.751 56.100 0.040 0.000 0.884 125 R CB 1.967 32.272 30.300 0.008 0.000 1.173 125 R HN 0.907 nan 8.270 nan 0.000 0.464 126 G N 0.181 109.035 108.800 0.091 0.000 2.448 126 G HA2 0.599 4.560 3.960 0.001 0.000 0.324 126 G HA3 0.599 4.560 3.960 0.001 0.000 0.324 126 G C -0.821 174.162 174.900 0.138 0.000 1.203 126 G CA -0.211 44.994 45.100 0.176 0.000 0.954 126 G HN 0.354 nan 8.290 nan 0.000 0.480 127 T N -0.614 113.989 114.554 0.081 0.000 2.769 127 T HA 0.403 4.754 4.350 0.001 0.000 0.306 127 T C 0.227 174.844 174.700 -0.139 0.000 1.400 127 T CA -0.020 62.093 62.100 0.021 0.000 1.007 127 T CB 1.371 70.241 68.868 0.004 0.000 1.392 127 T HN 0.993 nan 8.240 nan 0.000 0.500 128 N N 0.130 118.788 118.700 -0.071 0.000 2.741 128 N HA -0.151 4.590 4.740 0.001 0.000 0.251 128 N C -1.071 174.335 175.510 -0.173 0.000 1.112 128 N CA 0.785 53.767 53.050 -0.114 0.000 0.750 128 N CB -1.858 36.550 38.487 -0.132 0.000 1.119 128 N HN 0.486 nan 8.380 nan 0.000 0.561 129 F N 0.825 120.759 119.950 -0.026 0.000 2.424 129 F HA 0.363 4.890 4.527 0.000 0.000 0.356 129 F C -1.352 174.427 175.800 -0.036 0.000 1.110 129 F CA -1.764 56.209 58.000 -0.045 0.000 1.161 129 F CB 0.771 39.704 39.000 -0.112 0.000 1.115 129 F HN -0.048 nan 8.300 nan 0.000 0.507 130 P HA -0.047 nan 4.420 nan 0.000 0.265 130 P C 0.557 177.889 177.300 0.054 0.000 1.187 130 P CA 0.218 63.361 63.100 0.071 0.000 0.766 130 P CB 0.753 32.484 31.700 0.052 0.000 0.820 131 S N 1.192 116.912 115.700 0.034 0.000 2.423 131 S HA -0.153 4.317 4.470 0.001 0.000 0.231 131 S C 1.032 175.626 174.600 -0.011 0.000 1.014 131 S CA 1.231 59.440 58.200 0.015 0.000 0.965 131 S CB -0.647 62.563 63.200 0.016 0.000 0.785 131 S HN 0.582 nan 8.310 nan 0.000 0.495 132 D N 1.058 121.450 120.400 -0.012 0.000 2.388 132 D HA 0.260 4.900 4.640 0.001 0.000 0.221 132 D C 0.770 177.038 176.300 -0.054 0.000 1.133 132 D CA -0.094 53.887 54.000 -0.031 0.000 0.831 132 D CB -0.342 40.447 40.800 -0.020 0.000 0.962 132 D HN 0.419 nan 8.370 nan 0.000 0.502 133 G N 1.695 110.458 108.800 -0.061 0.000 2.528 133 G HA2 0.314 4.275 3.960 0.001 0.000 0.289 133 G HA3 0.314 4.275 3.960 0.001 0.000 0.289 133 G C -1.382 173.386 174.900 -0.220 0.000 1.192 133 G CA -1.109 43.920 45.100 -0.118 0.000 0.921 133 G HN -0.141 nan 8.290 nan 0.000 0.512 134 P HA -0.095 nan 4.420 nan 0.000 0.218 134 P C 1.934 178.993 177.300 -0.402 0.000 1.149 134 P CA 0.561 63.411 63.100 -0.416 0.000 0.817 134 P CB 0.155 31.485 31.700 -0.617 0.000 0.785 135 V N 0.207 119.846 119.914 -0.458 0.000 2.244 135 V HA -0.208 3.913 4.120 0.001 0.000 0.244 135 V C 2.646 178.555 176.094 -0.307 0.000 1.042 135 V CA 1.869 63.902 62.300 -0.446 0.000 1.006 135 V CB -1.098 30.290 31.823 -0.725 0.000 0.641 135 V HN 0.022 nan 8.190 nan 0.000 0.446 136 M N -0.628 118.835 119.600 -0.229 0.000 2.394 136 M HA -0.040 4.441 4.480 0.001 0.000 0.264 136 M C 1.865 178.090 176.300 -0.126 0.000 1.073 136 M CA 1.230 56.452 55.300 -0.130 0.000 1.111 136 M CB -0.990 31.573 32.600 -0.060 0.000 1.401 136 M HN 0.345 nan 8.290 nan 0.000 0.448 137 Q N 0.743 120.454 119.800 -0.149 0.000 2.360 137 Q HA 0.096 4.437 4.340 0.001 0.000 0.202 137 Q C -0.129 175.779 176.000 -0.154 0.000 0.915 137 Q CA 0.051 55.776 55.803 -0.130 0.000 0.943 137 Q CB 0.173 28.840 28.738 -0.117 0.000 1.064 137 Q HN 0.486 nan 8.270 nan 0.000 0.511 138 K N -0.071 120.210 120.400 -0.198 0.000 3.257 138 K HA -0.157 4.164 4.320 0.001 0.000 0.270 138 K C 0.100 176.582 176.600 -0.197 0.000 0.984 138 K CA 0.479 56.630 56.287 -0.226 0.000 0.739 138 K CB -1.605 30.758 32.500 -0.228 0.000 1.351 138 K HN -0.090 nan 8.250 nan 0.000 0.463 139 K N -0.385 119.894 120.400 -0.203 0.000 2.399 139 K HA 0.045 4.366 4.320 0.001 0.000 0.204 139 K C 0.644 177.136 176.600 -0.179 0.000 1.023 139 K CA 0.749 56.934 56.287 -0.169 0.000 1.127 139 K CB 0.841 33.244 32.500 -0.161 0.000 0.856 139 K HN 0.591 nan 8.250 nan 0.000 0.514 140 T N -1.332 113.094 114.554 -0.213 0.000 2.899 140 T HA 0.561 4.912 4.350 0.001 0.000 0.284 140 T C 0.463 175.064 174.700 -0.166 0.000 1.004 140 T CA -0.601 61.375 62.100 -0.208 0.000 1.043 140 T CB 1.039 69.753 68.868 -0.258 0.000 1.013 140 T HN 0.076 nan 8.240 nan 0.000 0.518 141 M N 1.882 121.395 119.600 -0.146 0.000 3.200 141 M HA 0.440 4.920 4.480 0.001 0.000 0.335 141 M C 0.573 176.842 176.300 -0.052 0.000 1.446 141 M CA -0.185 55.069 55.300 -0.077 0.000 0.691 141 M CB 0.658 33.227 32.600 -0.050 0.000 1.409 141 M HN 1.325 nan 8.290 nan 0.000 0.488 142 G N 0.083 108.824 108.800 -0.098 0.000 2.814 142 G HA2 -0.209 3.752 3.960 0.001 0.000 0.677 142 G HA3 -0.209 3.752 3.960 0.001 0.000 0.677 142 G C -1.319 173.535 174.900 -0.077 0.000 1.429 142 G CA -1.018 44.066 45.100 -0.027 0.000 0.868 142 G HN 0.509 nan 8.290 nan 0.000 0.553 143 W N 0.784 122.166 121.300 0.136 0.000 2.376 143 W HA 0.583 5.244 4.660 0.001 0.000 0.322 143 W C 0.830 177.421 176.519 0.120 0.000 1.160 143 W CA -0.663 56.761 57.345 0.130 0.000 1.218 143 W CB 0.903 30.427 29.460 0.106 0.000 1.205 143 W HN 0.515 nan 8.180 nan 0.000 0.559 144 E N 1.467 121.901 120.200 0.390 0.000 2.374 144 E HA 0.318 4.669 4.350 0.001 0.000 0.260 144 E C 0.201 176.931 176.600 0.217 0.000 1.101 144 E CA -0.252 56.305 56.400 0.262 0.000 0.907 144 E CB 0.681 30.511 29.700 0.217 0.000 1.014 144 E HN 0.511 nan 8.360 nan 0.000 0.427 145 A N 1.978 124.882 122.820 0.140 0.000 2.555 145 A HA 0.144 4.465 4.320 0.001 0.000 0.233 145 A C 0.084 177.695 177.584 0.046 0.000 1.060 145 A CA 0.282 52.368 52.037 0.081 0.000 0.759 145 A CB 0.182 19.218 19.000 0.061 0.000 0.995 145 A HN 0.439 nan 8.150 nan 0.000 0.506 146 S N -0.081 115.616 115.700 -0.005 0.000 2.600 146 S HA 0.697 5.167 4.470 0.001 0.000 0.300 146 S C -0.167 174.394 174.600 -0.065 0.000 1.087 146 S CA -0.206 57.966 58.200 -0.048 0.000 0.965 146 S CB 1.703 64.834 63.200 -0.114 0.000 1.089 146 S HN 1.285 nan 8.310 nan 0.000 0.496 147 S N 1.315 116.971 115.700 -0.074 0.000 2.774 147 S HA 0.349 4.820 4.470 0.001 0.000 0.297 147 S C -1.014 173.524 174.600 -0.103 0.000 1.143 147 S CA -0.656 57.495 58.200 -0.081 0.000 1.090 147 S CB 0.701 63.867 63.200 -0.056 0.000 1.019 147 S HN 0.692 nan 8.310 nan 0.000 0.482 148 E N 3.110 123.227 120.200 -0.139 0.000 2.194 148 E HA 0.213 4.564 4.350 0.001 0.000 0.284 148 E C 0.008 176.507 176.600 -0.169 0.000 1.035 148 E CA -0.555 55.753 56.400 -0.154 0.000 0.836 148 E CB 0.682 30.268 29.700 -0.190 0.000 1.070 148 E HN 0.670 nan 8.360 nan 0.000 0.401 149 R N 5.794 126.234 120.500 -0.099 0.000 2.242 149 R HA 0.151 4.492 4.340 0.001 0.000 0.334 149 R C -0.560 175.718 176.300 -0.037 0.000 1.071 149 R CA -0.376 55.692 56.100 -0.053 0.000 0.922 149 R CB 0.357 30.671 30.300 0.023 0.000 1.023 149 R HN 0.462 nan 8.270 nan 0.000 0.458 150 M N 5.846 125.322 119.600 -0.207 0.000 2.363 150 M HA 0.328 4.809 4.480 0.001 0.000 0.343 150 M C -0.934 175.347 176.300 -0.032 0.000 1.165 150 M CA -0.748 54.359 55.300 -0.321 0.000 1.046 150 M CB 1.162 33.240 32.600 -0.870 0.000 1.648 150 M HN 0.614 nan 8.290 nan 0.000 0.452 151 Y N 0.133 120.369 120.300 -0.107 0.000 2.565 151 Y HA 0.751 5.302 4.550 0.001 0.000 0.330 151 Y C -3.232 172.636 175.900 -0.053 0.000 1.150 151 Y CA -2.251 55.822 58.100 -0.046 0.000 1.055 151 Y CB 0.779 39.215 38.460 -0.041 0.000 1.337 151 Y HN 0.441 nan 8.280 nan 0.000 0.457 152 P HA 0.328 nan 4.420 nan 0.000 0.284 152 P C -1.248 176.090 177.300 0.063 0.000 1.253 152 P CA -0.028 63.046 63.100 -0.042 0.000 0.800 152 P CB 2.307 33.981 31.700 -0.044 0.000 0.961 153 E N 1.665 121.865 120.200 -0.000 0.000 2.388 153 E HA 0.149 4.500 4.350 0.001 0.000 0.289 153 E C -0.953 175.654 176.600 0.011 0.000 0.944 153 E CA -0.445 55.990 56.400 0.058 0.000 0.792 153 E CB 0.801 30.599 29.700 0.163 0.000 1.239 153 E HN 0.329 nan 8.360 nan 0.000 0.412 154 D N 3.080 123.491 120.400 0.017 0.000 2.837 154 D HA -0.211 4.430 4.640 0.001 0.000 0.230 154 D C 0.668 176.969 176.300 0.002 0.000 1.152 154 D CA 1.685 55.691 54.000 0.010 0.000 0.736 154 D CB -1.414 39.393 40.800 0.012 0.000 1.084 154 D HN 1.054 nan 8.370 nan 0.000 0.429 155 G N -1.349 107.445 108.800 -0.010 0.000 2.153 155 G HA2 -0.024 3.937 3.960 0.001 0.000 0.252 155 G HA3 -0.024 3.937 3.960 0.001 0.000 0.252 155 G C 0.317 175.206 174.900 -0.017 0.000 0.994 155 G CA 0.856 45.950 45.100 -0.010 0.000 0.698 155 G HN 1.255 nan 8.290 nan 0.000 0.521 156 A N -1.265 121.522 122.820 -0.055 0.000 2.485 156 A HA 0.906 5.227 4.320 0.001 0.000 0.292 156 A C -0.695 176.774 177.584 -0.192 0.000 1.147 156 A CA -0.582 51.417 52.037 -0.062 0.000 0.750 156 A CB 1.729 20.730 19.000 0.003 0.000 1.331 156 A HN 1.450 nan 8.150 nan 0.000 0.419 157 L N 0.951 122.055 121.223 -0.198 0.000 2.272 157 L HA 0.529 4.870 4.340 0.001 0.000 0.289 157 L C -0.330 176.482 176.870 -0.098 0.000 1.032 157 L CA -0.095 54.597 54.840 -0.245 0.000 0.810 157 L CB 0.665 42.548 42.059 -0.293 0.000 1.205 157 L HN 0.630 nan 8.230 nan 0.000 0.422 158 K N 3.840 124.027 120.400 -0.354 0.000 2.221 158 K HA 0.849 5.170 4.320 0.001 0.000 0.243 158 K C -0.423 175.881 176.600 -0.492 0.000 0.968 158 K CA -0.868 55.147 56.287 -0.452 0.000 0.846 158 K CB 2.029 34.082 32.500 -0.746 0.000 1.141 158 K HN 0.791 nan 8.250 nan 0.000 0.434 159 G N 0.936 109.603 108.800 -0.222 0.000 2.662 159 G HA2 0.437 4.398 3.960 0.001 0.000 0.302 159 G HA3 0.437 4.398 3.960 0.001 0.000 0.302 159 G C -1.452 173.407 174.900 -0.068 0.000 1.389 159 G CA -0.478 44.552 45.100 -0.117 0.000 0.998 159 G HN 0.653 nan 8.290 nan 0.000 0.502 160 E N 1.473 121.669 120.200 -0.005 0.000 2.331 160 E HA 0.744 5.095 4.350 0.001 0.000 0.275 160 E C -0.686 175.892 176.600 -0.037 0.000 0.895 160 E CA -0.981 55.422 56.400 0.005 0.000 0.753 160 E CB 2.178 31.938 29.700 0.099 0.000 1.216 160 E HN 0.745 nan 8.360 nan 0.000 0.434 161 M N 1.077 120.633 119.600 -0.073 0.000 2.643 161 M HA 0.450 4.931 4.480 0.001 0.000 0.276 161 M C -1.870 174.369 176.300 -0.103 0.000 1.200 161 M CA -1.109 54.138 55.300 -0.089 0.000 0.863 161 M CB 2.226 34.755 32.600 -0.118 0.000 1.711 161 M HN 0.409 nan 8.290 nan 0.000 0.492 162 K N 2.501 122.850 120.400 -0.086 0.000 2.240 162 K HA 0.686 5.006 4.320 0.001 0.000 0.271 162 K C -1.490 175.073 176.600 -0.062 0.000 1.018 162 K CA -0.353 55.885 56.287 -0.082 0.000 0.874 162 K CB 1.275 33.739 32.500 -0.061 0.000 1.098 162 K HN 0.863 nan 8.250 nan 0.000 0.458 163 M N 3.605 123.172 119.600 -0.055 0.000 2.423 163 M HA 0.423 4.904 4.480 0.001 0.000 0.335 163 M C -0.222 176.256 176.300 0.298 0.000 1.177 163 M CA -0.633 54.693 55.300 0.043 0.000 1.038 163 M CB 1.851 34.312 32.600 -0.232 0.000 1.641 163 M HN 0.337 nan 8.290 nan 0.000 0.455 164 R N 2.532 123.288 120.500 0.427 0.000 2.409 164 R HA 0.572 4.913 4.340 0.001 0.000 0.313 164 R C -1.396 175.151 176.300 0.412 0.000 0.953 164 R CA -0.659 55.656 56.100 0.358 0.000 0.849 164 R CB 1.720 32.104 30.300 0.140 0.000 1.171 164 R HN 0.669 nan 8.270 nan 0.000 0.458 165 L N 3.768 125.075 121.223 0.139 0.000 2.292 165 L HA 0.385 4.726 4.340 0.001 0.000 0.284 165 L C 0.514 177.393 176.870 0.015 0.000 1.065 165 L CA -0.505 54.199 54.840 -0.227 0.000 0.806 165 L CB 0.906 42.731 42.059 -0.391 0.000 1.175 165 L HN 0.374 nan 8.230 nan 0.000 0.431 166 R N 2.887 123.351 120.500 -0.059 0.000 2.491 166 R HA 0.304 4.645 4.340 0.001 0.000 0.283 166 R C -0.838 175.368 176.300 -0.157 0.000 1.072 166 R CA -0.772 55.238 56.100 -0.150 0.000 1.048 166 R CB 0.715 30.960 30.300 -0.092 0.000 0.983 166 R HN 0.271 nan 8.270 nan 0.000 0.450 167 L N 2.873 123.983 121.223 -0.189 0.000 2.325 167 L HA 0.198 4.539 4.340 0.001 0.000 0.279 167 L C 1.289 178.089 176.870 -0.118 0.000 1.054 167 L CA 0.040 54.800 54.840 -0.133 0.000 0.804 167 L CB 1.506 43.502 42.059 -0.105 0.000 1.200 167 L HN 0.530 nan 8.230 nan 0.000 0.436 168 K N 0.911 121.251 120.400 -0.101 0.000 2.034 168 K HA -0.268 4.053 4.320 0.001 0.000 0.214 168 K C 1.306 177.869 176.600 -0.062 0.000 1.051 168 K CA 2.408 58.650 56.287 -0.075 0.000 0.931 168 K CB -0.038 32.419 32.500 -0.071 0.000 0.715 168 K HN 0.926 nan 8.250 nan 0.000 0.446 169 D N -1.902 118.461 120.400 -0.061 0.000 2.269 169 D HA -0.202 4.439 4.640 0.001 0.000 0.191 169 D C 1.366 177.635 176.300 -0.052 0.000 1.007 169 D CA 2.263 56.235 54.000 -0.048 0.000 0.855 169 D CB -0.612 40.165 40.800 -0.039 0.000 0.979 169 D HN 0.387 nan 8.370 nan 0.000 0.452 170 G N -2.042 106.713 108.800 -0.075 0.000 3.987 170 G HA2 0.177 4.138 3.960 0.001 0.000 0.220 170 G HA3 0.177 4.138 3.960 0.001 0.000 0.220 170 G C 0.571 175.387 174.900 -0.140 0.000 0.871 170 G CA 0.233 45.279 45.100 -0.090 0.000 0.881 170 G HN 0.735 nan 8.290 nan 0.000 0.674 171 G N -0.541 108.189 108.800 -0.116 0.000 2.504 171 G HA2 0.569 4.530 3.960 0.001 0.000 0.257 171 G HA3 0.569 4.530 3.960 0.001 0.000 0.257 171 G C -0.565 174.166 174.900 -0.282 0.000 1.451 171 G CA -0.352 44.696 45.100 -0.086 0.000 1.059 171 G HN 0.375 nan 8.290 nan 0.000 0.550 172 H N -2.986 116.128 119.070 0.074 0.000 2.928 172 H HA 0.479 5.036 4.556 0.001 0.000 0.371 172 H C -1.795 173.640 175.328 0.178 0.000 1.186 172 H CA -0.402 55.706 56.048 0.101 0.000 1.134 172 H CB 2.375 32.189 29.762 0.086 0.000 1.824 172 H HN 0.467 nan 8.280 nan 0.000 0.554 173 Y N 1.797 122.186 120.300 0.148 0.000 2.332 173 Y HA 0.336 4.886 4.550 0.001 0.000 0.326 173 Y C -1.458 174.569 175.900 0.211 0.000 0.978 173 Y CA -0.966 57.218 58.100 0.140 0.000 1.205 173 Y CB 0.734 39.238 38.460 0.073 0.000 1.131 173 Y HN 0.609 nan 8.280 nan 0.000 0.462 174 D N 4.162 124.516 120.400 -0.077 0.000 2.277 174 D HA 0.733 5.374 4.640 0.001 0.000 0.250 174 D C -0.952 175.202 176.300 -0.243 0.000 1.032 174 D CA -0.163 53.785 54.000 -0.087 0.000 0.947 174 D CB 1.943 42.727 40.800 -0.026 0.000 1.159 174 D HN 0.675 nan 8.370 nan 0.000 0.460 175 A N 1.000 123.689 122.820 -0.217 0.000 2.486 175 A HA 0.461 4.782 4.320 0.001 0.000 0.300 175 A C -0.836 176.572 177.584 -0.293 0.000 1.048 175 A CA -0.754 51.001 52.037 -0.469 0.000 0.696 175 A CB 1.543 19.955 19.000 -0.980 0.000 1.278 175 A HN 0.285 nan 8.150 nan 0.000 0.405 176 E N 1.225 121.262 120.200 -0.272 0.000 2.146 176 E HA 0.479 4.829 4.350 0.001 0.000 0.282 176 E C -0.899 175.579 176.600 -0.204 0.000 0.989 176 E CA -0.244 56.047 56.400 -0.181 0.000 0.799 176 E CB 1.739 31.363 29.700 -0.127 0.000 1.088 176 E HN 0.359 nan 8.360 nan 0.000 0.397 177 V N 3.292 123.100 119.914 -0.177 0.000 2.495 177 V HA 0.399 4.520 4.120 0.001 0.000 0.298 177 V C -0.111 175.911 176.094 -0.120 0.000 1.031 177 V CA -0.886 61.311 62.300 -0.171 0.000 0.871 177 V CB 1.908 33.602 31.823 -0.215 0.000 0.988 177 V HN 0.416 nan 8.190 nan 0.000 0.432 178 K N 2.621 122.959 120.400 -0.103 0.000 2.397 178 K HA 0.766 5.086 4.320 0.001 0.000 0.253 178 K C -0.919 175.615 176.600 -0.110 0.000 0.932 178 K CA -0.091 56.147 56.287 -0.082 0.000 0.795 178 K CB 2.011 34.480 32.500 -0.053 0.000 1.159 178 K HN 0.780 nan 8.250 nan 0.000 0.424 179 T N 2.271 116.731 114.554 -0.157 0.000 2.912 179 T HA 0.473 4.824 4.350 0.001 0.000 0.299 179 T C -1.072 173.417 174.700 -0.352 0.000 1.052 179 T CA -0.727 61.200 62.100 -0.287 0.000 0.996 179 T CB 1.678 70.251 68.868 -0.492 0.000 1.070 179 T HN 0.502 nan 8.240 nan 0.000 0.465 180 T N 2.923 117.275 114.554 -0.337 0.000 2.786 180 T HA 0.534 4.884 4.350 0.001 0.000 0.283 180 T C -1.256 173.303 174.700 -0.234 0.000 0.992 180 T CA -0.462 61.510 62.100 -0.214 0.000 0.954 180 T CB 0.238 69.055 68.868 -0.086 0.000 0.934 180 T HN 0.424 nan 8.240 nan 0.000 0.440 181 Y N 2.619 122.964 120.300 0.076 0.000 2.328 181 Y HA 0.658 5.209 4.550 0.001 0.000 0.337 181 Y C 0.060 176.099 175.900 0.232 0.000 0.966 181 Y CA -1.224 56.991 58.100 0.193 0.000 1.136 181 Y CB 1.561 40.049 38.460 0.048 0.000 1.170 181 Y HN 0.464 nan 8.280 nan 0.000 0.470 182 M N 3.627 123.462 119.600 0.392 0.000 2.093 182 M HA 0.741 5.221 4.480 0.001 0.000 0.297 182 M C -0.799 175.638 176.300 0.228 0.000 0.938 182 M CA -0.753 54.728 55.300 0.302 0.000 0.920 182 M CB 0.857 33.563 32.600 0.176 0.000 1.517 182 M HN 0.669 nan 8.290 nan 0.000 0.427 183 A N 4.320 127.196 122.820 0.094 0.000 2.483 183 A HA 0.270 4.591 4.320 0.001 0.000 0.238 183 A C 0.636 178.202 177.584 -0.031 0.000 1.070 183 A CA -0.021 51.916 52.037 -0.165 0.000 0.770 183 A CB 0.281 18.923 19.000 -0.596 0.000 1.008 183 A HN 0.980 nan 8.150 nan 0.000 0.497 184 K N 0.008 120.374 120.400 -0.056 0.000 2.365 184 K HA -0.009 4.312 4.320 0.001 0.000 0.199 184 K C 0.156 176.741 176.600 -0.025 0.000 1.045 184 K CA 0.989 57.258 56.287 -0.029 0.000 0.962 184 K CB 0.049 32.524 32.500 -0.041 0.000 0.759 184 K HN 0.406 nan 8.250 nan 0.000 0.469 185 K N 0.183 120.555 120.400 -0.047 0.000 2.435 185 K HA 0.242 4.562 4.320 0.001 0.000 0.251 185 K C -2.696 173.899 176.600 -0.009 0.000 0.954 185 K CA -2.331 53.942 56.287 -0.023 0.000 0.820 185 K CB 1.525 34.008 32.500 -0.029 0.000 1.292 185 K HN -0.252 nan 8.250 nan 0.000 0.436 186 P HA 0.032 nan 4.420 nan 0.000 0.226 186 P C 0.384 177.731 177.300 0.077 0.000 1.783 186 P CA -0.301 62.843 63.100 0.073 0.000 0.980 186 P CB -0.479 31.257 31.700 0.060 0.000 1.967 187 V N -0.901 119.045 119.914 0.054 0.000 3.185 187 V HA 0.143 4.263 4.120 0.001 0.000 0.305 187 V C 0.737 176.945 176.094 0.191 0.000 1.090 187 V CA -0.854 61.476 62.300 0.050 0.000 1.107 187 V CB -0.073 31.711 31.823 -0.064 0.000 1.061 187 V HN 0.261 nan 8.190 nan 0.000 0.480 188 Q N 1.149 121.031 119.800 0.137 0.000 2.239 188 Q HA 0.228 4.569 4.340 0.001 0.000 0.286 188 Q C -0.625 175.470 176.000 0.158 0.000 1.102 188 Q CA -0.024 55.850 55.803 0.119 0.000 0.936 188 Q CB 0.209 28.980 28.738 0.054 0.000 1.127 188 Q HN 0.724 nan 8.270 nan 0.000 0.380 189 L N 7.500 128.735 121.223 0.021 0.000 2.417 189 L HA 0.360 4.701 4.340 0.001 0.000 0.268 189 L C -1.732 175.074 176.870 -0.107 0.000 1.158 189 L CA -1.577 53.140 54.840 -0.204 0.000 0.819 189 L CB 0.493 42.381 42.059 -0.284 0.000 1.112 189 L HN 0.680 nan 8.230 nan 0.000 0.458 190 P HA 0.269 nan 4.420 nan 0.000 0.287 190 P C -0.412 176.890 177.300 0.002 0.000 1.296 190 P CA -0.447 62.618 63.100 -0.057 0.000 0.811 190 P CB 0.912 32.565 31.700 -0.080 0.000 1.211 191 G N -1.042 107.784 108.800 0.044 0.000 2.525 191 G HA2 0.496 4.457 3.960 0.001 0.000 0.287 191 G HA3 0.496 4.457 3.960 0.001 0.000 0.287 191 G C -0.458 174.559 174.900 0.196 0.000 1.350 191 G CA -0.474 44.682 45.100 0.093 0.000 1.039 191 G HN 0.634 nan 8.290 nan 0.000 0.513 192 A N -0.898 122.037 122.820 0.191 0.000 2.462 192 A HA 0.617 4.938 4.320 0.001 0.000 0.243 192 A C -0.366 177.414 177.584 0.327 0.000 1.076 192 A CA 0.368 52.544 52.037 0.233 0.000 0.773 192 A CB -0.355 18.735 19.000 0.150 0.000 1.010 192 A HN 1.518 nan 8.150 nan 0.000 0.493 193 Y N -1.254 119.072 120.300 0.043 0.000 2.914 193 Y HA 0.771 5.322 4.550 0.001 0.000 0.327 193 Y C -0.996 174.895 175.900 -0.016 0.000 1.440 193 Y CA -1.412 56.688 58.100 0.001 0.000 1.086 193 Y CB 0.874 39.286 38.460 -0.079 0.000 1.544 193 Y HN 0.485 nan 8.280 nan 0.000 0.442 194 K N 0.425 120.794 120.400 -0.052 0.000 2.422 194 K HA 0.673 4.994 4.320 0.001 0.000 0.251 194 K C -1.647 174.847 176.600 -0.177 0.000 0.933 194 K CA -0.755 55.423 56.287 -0.181 0.000 0.798 194 K CB 2.510 34.972 32.500 -0.064 0.000 1.238 194 K HN 0.717 nan 8.250 nan 0.000 0.428 195 T N 1.884 116.289 114.554 -0.247 0.000 2.786 195 T HA 0.304 4.655 4.350 0.001 0.000 0.283 195 T C -1.232 173.383 174.700 -0.141 0.000 0.992 195 T CA -0.862 61.125 62.100 -0.188 0.000 0.954 195 T CB 0.665 69.387 68.868 -0.244 0.000 0.934 195 T HN 0.355 nan 8.240 nan 0.000 0.440 196 D N 3.263 123.603 120.400 -0.100 0.000 2.249 196 D HA 0.485 5.126 4.640 0.001 0.000 0.246 196 D C -0.149 176.104 176.300 -0.078 0.000 1.114 196 D CA -0.119 53.837 54.000 -0.073 0.000 0.854 196 D CB 1.432 42.207 40.800 -0.042 0.000 1.132 196 D HN 0.406 nan 8.370 nan 0.000 0.461 197 I N 1.422 121.945 120.570 -0.079 0.000 2.582 197 I HA 0.317 4.488 4.170 0.001 0.000 0.292 197 I C -0.109 175.977 176.117 -0.051 0.000 1.066 197 I CA -0.771 60.476 61.300 -0.087 0.000 1.053 197 I CB 2.366 40.286 38.000 -0.133 0.000 1.241 197 I HN -0.036 nan 8.210 nan 0.000 0.421 198 K N 6.633 127.009 120.400 -0.040 0.000 2.507 198 K HA 0.613 4.934 4.320 0.001 0.000 0.252 198 K C -1.974 174.629 176.600 0.004 0.000 0.943 198 K CA -0.539 55.760 56.287 0.019 0.000 0.808 198 K CB 1.957 34.498 32.500 0.069 0.000 1.142 198 K HN 0.628 nan 8.250 nan 0.000 0.426 199 L N 4.172 125.434 121.223 0.066 0.000 2.313 199 L HA 0.536 4.876 4.340 0.001 0.000 0.283 199 L C -1.424 175.575 176.870 0.216 0.000 1.013 199 L CA -0.491 54.406 54.840 0.095 0.000 0.816 199 L CB 1.268 43.381 42.059 0.090 0.000 1.236 199 L HN 0.725 nan 8.230 nan 0.000 0.419 200 D N 5.461 126.008 120.400 0.244 0.000 2.457 200 D HA 0.398 5.039 4.640 0.001 0.000 0.240 200 D C -0.505 175.961 176.300 0.276 0.000 1.041 200 D CA -0.318 53.845 54.000 0.272 0.000 0.861 200 D CB 2.924 43.895 40.800 0.285 0.000 1.394 200 D HN 0.241 nan 8.370 nan 0.000 0.473 201 I N 1.970 122.696 120.570 0.260 0.000 2.312 201 I HA 0.055 4.226 4.170 0.001 0.000 0.291 201 I C 1.771 177.996 176.117 0.180 0.000 1.031 201 I CA -0.027 61.419 61.300 0.242 0.000 1.293 201 I CB 0.636 38.799 38.000 0.272 0.000 1.403 201 I HN 0.418 nan 8.210 nan 0.000 0.484 202 T N 1.119 115.754 114.554 0.136 0.000 3.037 202 T HA 0.145 4.496 4.350 0.001 0.000 0.251 202 T C 0.696 175.400 174.700 0.006 0.000 1.079 202 T CA -0.057 62.089 62.100 0.076 0.000 1.067 202 T CB 0.353 69.264 68.868 0.072 0.000 0.948 202 T HN 0.492 nan 8.240 nan 0.000 0.496 203 S N 0.549 116.240 115.700 -0.016 0.000 2.565 203 S HA 0.562 5.033 4.470 0.001 0.000 0.274 203 S C -2.008 172.491 174.600 -0.168 0.000 1.144 203 S CA -0.741 57.379 58.200 -0.134 0.000 0.849 203 S CB 1.235 64.366 63.200 -0.114 0.000 1.103 203 S HN 0.956 nan 8.310 nan 0.000 0.455 204 H N 0.221 119.107 119.070 -0.307 0.000 3.043 204 H HA 0.544 5.101 4.556 0.001 0.000 0.317 204 H C -0.876 174.179 175.328 -0.455 0.000 1.321 204 H CA -0.948 54.805 56.048 -0.492 0.000 1.243 204 H CB -0.187 29.042 29.762 -0.889 0.000 1.924 204 H HN 0.616 nan 8.280 nan 0.000 0.527 205 N N 0.516 119.048 118.700 -0.280 0.000 2.379 205 N HA 0.058 4.799 4.740 0.001 0.000 0.260 205 N C 0.972 176.413 175.510 -0.116 0.000 1.254 205 N CA -0.119 52.807 53.050 -0.206 0.000 0.958 205 N CB 0.666 39.070 38.487 -0.138 0.000 1.208 205 N HN 0.961 nan 8.380 nan 0.000 0.532 206 E N -0.894 119.264 120.200 -0.070 0.000 2.085 206 E HA -0.260 4.091 4.350 0.001 0.000 0.194 206 E C 0.137 176.780 176.600 0.071 0.000 0.994 206 E CA 1.737 58.144 56.400 0.011 0.000 0.801 206 E CB -0.153 29.549 29.700 0.002 0.000 0.743 206 E HN 0.781 nan 8.360 nan 0.000 0.453 207 D N -1.416 119.010 120.400 0.044 0.000 2.325 207 D HA -0.123 4.518 4.640 0.001 0.000 0.225 207 D C -0.403 175.994 176.300 0.161 0.000 1.096 207 D CA -0.278 53.779 54.000 0.094 0.000 0.844 207 D CB -0.531 40.284 40.800 0.025 0.000 0.925 207 D HN 0.310 nan 8.370 nan 0.000 0.513 208 Y N -0.184 120.051 120.300 -0.108 0.000 3.721 208 Y HA -0.293 4.258 4.550 0.001 0.000 0.218 208 Y C 1.568 177.356 175.900 -0.188 0.000 1.188 208 Y CA 0.917 58.892 58.100 -0.208 0.000 1.607 208 Y CB -2.797 35.514 38.460 -0.249 0.000 1.496 208 Y HN 0.311 nan 8.280 nan 0.000 0.626 209 T N -3.227 111.312 114.554 -0.026 0.000 3.081 209 T HA 0.353 4.704 4.350 0.001 0.000 0.255 209 T C 0.499 175.167 174.700 -0.054 0.000 1.113 209 T CA 0.528 62.625 62.100 -0.006 0.000 1.082 209 T CB 0.584 69.459 68.868 0.013 0.000 0.939 209 T HN 0.330 nan 8.240 nan 0.000 0.506 210 I N 1.463 121.950 120.570 -0.139 0.000 2.500 210 I HA 0.535 4.706 4.170 0.001 0.000 0.286 210 I C -1.286 174.670 176.117 -0.269 0.000 1.063 210 I CA -1.047 60.160 61.300 -0.155 0.000 1.062 210 I CB 2.495 40.431 38.000 -0.107 0.000 1.223 210 I HN -0.101 nan 8.210 nan 0.000 0.435 211 V N 5.210 124.934 119.914 -0.316 0.000 3.049 211 V HA 0.505 4.626 4.120 0.001 0.000 0.309 211 V C -0.756 175.225 176.094 -0.189 0.000 1.148 211 V CA -0.743 61.314 62.300 -0.405 0.000 0.990 211 V CB 2.687 33.875 31.823 -1.058 0.000 1.039 211 V HN 0.641 nan 8.190 nan 0.000 0.430 212 E N 2.324 122.461 120.200 -0.104 0.000 2.266 212 E HA 0.689 5.040 4.350 0.001 0.000 0.268 212 E C -1.457 175.201 176.600 0.097 0.000 0.879 212 E CA -0.812 55.597 56.400 0.016 0.000 0.762 212 E CB 2.702 32.407 29.700 0.008 0.000 1.199 212 E HN 0.766 nan 8.360 nan 0.000 0.422 213 Q N 1.468 121.373 119.800 0.175 0.000 2.416 213 Q HA 0.522 4.862 4.340 0.001 0.000 0.281 213 Q C -1.568 174.590 176.000 0.264 0.000 1.067 213 Q CA -1.116 54.831 55.803 0.240 0.000 0.809 213 Q CB 2.194 31.117 28.738 0.307 0.000 1.418 213 Q HN 0.611 nan 8.270 nan 0.000 0.411 214 Y N 0.101 120.478 120.300 0.129 0.000 2.462 214 Y HA 0.588 5.139 4.550 0.001 0.000 0.346 214 Y C -1.473 174.487 175.900 0.100 0.000 0.976 214 Y CA -0.725 57.435 58.100 0.101 0.000 1.044 214 Y CB 2.417 40.927 38.460 0.084 0.000 1.230 214 Y HN 0.904 nan 8.280 nan 0.000 0.455 215 E N 5.323 125.071 120.200 -0.752 0.000 2.308 215 E HA 0.423 4.774 4.350 0.001 0.000 0.275 215 E C -1.800 174.344 176.600 -0.760 0.000 0.890 215 E CA -1.049 54.979 56.400 -0.620 0.000 0.754 215 E CB 1.648 31.201 29.700 -0.245 0.000 1.207 215 E HN 0.794 nan 8.360 nan 0.000 0.426 216 R N 2.598 122.796 120.500 -0.504 0.000 2.599 216 R HA 0.813 5.154 4.340 0.001 0.000 0.295 216 R C -1.840 174.386 176.300 -0.123 0.000 0.963 216 R CA -0.388 55.568 56.100 -0.240 0.000 0.883 216 R CB 1.818 32.074 30.300 -0.073 0.000 1.171 216 R HN 0.436 nan 8.270 nan 0.000 0.450 217 A N 3.264 126.038 122.820 -0.078 0.000 2.520 217 A HA 0.513 4.833 4.320 0.001 0.000 0.298 217 A C -1.559 175.981 177.584 -0.073 0.000 1.051 217 A CA -0.650 51.337 52.037 -0.082 0.000 0.690 217 A CB 1.878 20.817 19.000 -0.101 0.000 1.281 217 A HN 0.804 nan 8.150 nan 0.000 0.402 218 E N 1.445 121.588 120.200 -0.095 0.000 2.291 218 E HA 0.536 4.887 4.350 0.001 0.000 0.276 218 E C -0.130 176.377 176.600 -0.154 0.000 0.896 218 E CA -0.501 55.829 56.400 -0.117 0.000 0.774 218 E CB 1.721 31.388 29.700 -0.055 0.000 1.227 218 E HN 1.035 nan 8.360 nan 0.000 0.413 219 G N 3.191 111.827 108.800 -0.275 0.000 2.395 219 G HA2 0.595 4.556 3.960 0.001 0.000 0.283 219 G HA3 0.595 4.556 3.960 0.001 0.000 0.283 219 G C -0.667 174.172 174.900 -0.103 0.000 1.178 219 G CA -0.480 44.528 45.100 -0.154 0.000 0.837 219 G HN 0.625 nan 8.290 nan 0.000 0.518 220 R N 0.359 120.860 120.500 0.003 0.000 2.734 220 R HA 0.399 4.739 4.340 0.001 0.000 0.271 220 R C -0.926 175.353 176.300 -0.034 0.000 1.021 220 R CA -1.072 54.994 56.100 -0.057 0.000 0.893 220 R CB 0.971 31.269 30.300 -0.003 0.000 1.244 220 R HN 0.477 nan 8.270 nan 0.000 0.464 221 H N 0.640 119.751 119.070 0.069 0.000 2.771 221 H HA 0.126 4.683 4.556 0.001 0.000 0.364 221 H C 0.281 175.649 175.328 0.067 0.000 1.133 221 H CA 0.819 56.913 56.048 0.077 0.000 1.423 221 H CB 1.157 30.943 29.762 0.041 0.000 1.425 221 H HN 0.740 nan 8.280 nan 0.000 0.606 222 S N 0.000 115.823 115.700 0.205 0.000 2.498 222 S HA 0.000 4.471 4.470 0.001 0.000 0.327 222 S CA 0.000 58.266 58.200 0.110 0.000 1.107 222 S CB 0.000 63.246 63.200 0.077 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517