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 3md3_1_A DATA FIRST_RESID 75 DATA SEQUENCE RVLYVGNLDK AITEDILKQY FQVGGPIANI KIMIDKNXKN VNYAFVEYHQ DATA SEQUENCE SHDANIALQT LNGKQIENNI VKINWAFQSQ QSSSDDTFNL FVGDLNVNVD DATA SEQUENCE DETLRNAFKD FPSYLSGHVM WDMQTGSSRG YGFVSFTSQD DAQNAMDSMQ DATA SEQUENCE GQDLNGRPLR INWAAK 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 75 R HA 0.000 nan 4.340 nan 0.000 0.208 75 R C 0.000 176.532 176.300 0.387 0.000 0.893 75 R CA 0.000 56.311 56.100 0.352 0.000 0.921 75 R CB 0.000 30.439 30.300 0.232 0.000 0.687 76 V N 2.759 122.895 119.914 0.370 0.000 2.370 76 V HA 0.484 4.611 4.120 0.012 0.000 0.283 76 V C -0.177 176.139 176.094 0.369 0.000 1.023 76 V CA -0.596 61.898 62.300 0.322 0.000 0.857 76 V CB 1.623 33.591 31.823 0.243 0.000 0.985 76 V HN 0.066 nan 8.190 nan 0.000 0.443 77 L N 4.909 126.297 121.223 0.277 0.000 2.309 77 L HA 0.503 4.851 4.340 0.012 0.000 0.282 77 L C -0.627 176.371 176.870 0.213 0.000 1.036 77 L CA -0.733 54.207 54.840 0.167 0.000 0.806 77 L CB 1.357 43.449 42.059 0.054 0.000 1.220 77 L HN 0.677 nan 8.230 nan 0.000 0.429 78 Y N 3.598 123.960 120.300 0.104 0.000 2.316 78 Y HA 0.498 5.056 4.550 0.012 0.000 0.331 78 Y C -0.689 175.144 175.900 -0.112 0.000 1.083 78 Y CA -0.570 57.508 58.100 -0.036 0.000 1.206 78 Y CB 1.196 39.672 38.460 0.028 0.000 1.195 78 Y HN 0.224 nan 8.280 nan 0.000 0.497 79 V N 6.997 126.341 119.914 -0.950 0.000 2.407 79 V HA 0.655 4.782 4.120 0.012 0.000 0.291 79 V C 0.369 175.882 176.094 -0.969 0.000 1.018 79 V CA -0.318 61.545 62.300 -0.727 0.000 0.842 79 V CB 0.848 32.378 31.823 -0.489 0.000 0.996 79 V HN 1.045 nan 8.190 nan 0.000 0.426 80 G N 2.003 110.389 108.800 -0.691 0.000 2.597 80 G HA2 0.478 4.445 3.960 0.012 0.000 0.317 80 G HA3 0.478 4.445 3.960 0.012 0.000 0.317 80 G C 0.237 175.068 174.900 -0.116 0.000 1.230 80 G CA -0.543 44.353 45.100 -0.340 0.000 0.996 80 G HN 0.871 nan 8.290 nan 0.000 0.490 81 N N -1.428 117.251 118.700 -0.035 0.000 2.735 81 N HA -0.162 4.585 4.740 0.012 0.000 0.248 81 N C -0.335 175.146 175.510 -0.048 0.000 1.083 81 N CA -0.187 52.848 53.050 -0.024 0.000 0.703 81 N CB -0.725 37.751 38.487 -0.017 0.000 1.005 81 N HN 0.374 nan 8.380 nan 0.000 0.550 82 L N 1.183 122.368 121.223 -0.063 0.000 2.360 82 L HA 0.112 4.459 4.340 0.012 0.000 0.276 82 L C 0.788 177.623 176.870 -0.058 0.000 1.121 82 L CA -0.312 54.481 54.840 -0.078 0.000 0.845 82 L CB 0.536 42.529 42.059 -0.111 0.000 1.143 82 L HN 0.175 nan 8.230 nan 0.000 0.452 83 D N 3.454 123.819 120.400 -0.059 0.000 2.533 83 D HA -0.090 4.557 4.640 0.012 0.000 0.236 83 D C 0.957 177.230 176.300 -0.046 0.000 1.137 83 D CA 0.523 54.495 54.000 -0.047 0.000 0.867 83 D CB 0.899 41.670 40.800 -0.048 0.000 1.170 83 D HN 0.393 nan 8.370 nan 0.000 0.474 84 K N 2.572 122.951 120.400 -0.036 0.000 2.442 84 K HA -0.076 4.252 4.320 0.012 0.000 0.198 84 K C 1.435 178.014 176.600 -0.034 0.000 1.042 84 K CA 0.872 57.138 56.287 -0.036 0.000 0.958 84 K CB 0.111 32.596 32.500 -0.027 0.000 0.766 84 K HN 0.468 nan 8.250 nan 0.000 0.474 85 A N 0.919 123.722 122.820 -0.029 0.000 2.169 85 A HA 0.080 4.407 4.320 0.012 0.000 0.212 85 A C 0.888 178.459 177.584 -0.022 0.000 1.153 85 A CA 0.015 52.039 52.037 -0.022 0.000 0.756 85 A CB -0.085 18.906 19.000 -0.015 0.000 0.813 85 A HN 0.115 nan 8.150 nan 0.000 0.471 86 I N 2.274 122.824 120.570 -0.032 0.000 2.598 86 I HA 0.069 4.246 4.170 0.012 0.000 0.284 86 I C 1.105 177.202 176.117 -0.034 0.000 1.140 86 I CA 0.050 61.331 61.300 -0.031 0.000 1.420 86 I CB 0.926 38.894 38.000 -0.053 0.000 1.387 86 I HN 0.367 nan 8.210 nan 0.000 0.553 87 T N 0.839 115.384 114.554 -0.015 0.000 2.910 87 T HA 0.254 4.611 4.350 0.012 0.000 0.279 87 T C 0.873 175.560 174.700 -0.021 0.000 0.989 87 T CA -0.692 61.395 62.100 -0.022 0.000 0.968 87 T CB 1.604 70.467 68.868 -0.009 0.000 1.135 87 T HN 0.650 nan 8.240 nan 0.000 0.562 88 E N 0.012 120.194 120.200 -0.030 0.000 2.077 88 E HA -0.188 4.169 4.350 0.012 0.000 0.193 88 E C 1.395 177.995 176.600 -0.000 0.000 0.989 88 E CA 1.421 57.801 56.400 -0.033 0.000 0.800 88 E CB -0.087 29.589 29.700 -0.039 0.000 0.746 88 E HN 0.616 nan 8.360 nan 0.000 0.452 89 D N 0.277 120.683 120.400 0.010 0.000 2.117 89 D HA -0.155 4.493 4.640 0.012 0.000 0.197 89 D C 2.016 178.354 176.300 0.063 0.000 0.987 89 D CA 0.901 54.917 54.000 0.027 0.000 0.829 89 D CB -0.124 40.688 40.800 0.018 0.000 0.961 89 D HN 0.307 nan 8.370 nan 0.000 0.460 90 I N 0.650 121.268 120.570 0.081 0.000 2.252 90 I HA -0.199 3.978 4.170 0.012 0.000 0.245 90 I C 2.517 178.790 176.117 0.260 0.000 1.102 90 I CA 0.480 61.877 61.300 0.161 0.000 1.385 90 I CB -0.056 38.022 38.000 0.131 0.000 1.064 90 I HN -0.028 nan 8.210 nan 0.000 0.414 91 L N 0.618 121.939 121.223 0.164 0.000 2.079 91 L HA -0.258 4.089 4.340 0.012 0.000 0.210 91 L C 2.661 179.701 176.870 0.283 0.000 1.081 91 L CA 1.496 56.463 54.840 0.211 0.000 0.752 91 L CB -0.521 41.539 42.059 0.001 0.000 0.896 91 L HN 0.272 nan 8.230 nan 0.000 0.433 92 K N 0.424 120.915 120.400 0.152 0.000 2.057 92 K HA -0.246 4.082 4.320 0.012 0.000 0.206 92 K C 2.092 178.775 176.600 0.139 0.000 1.050 92 K CA 1.828 58.189 56.287 0.123 0.000 0.935 92 K CB 0.021 32.552 32.500 0.052 0.000 0.715 92 K HN 0.473 nan 8.250 nan 0.000 0.439 93 Q N -1.248 118.619 119.800 0.112 0.000 2.291 93 Q HA -0.152 4.196 4.340 0.012 0.000 0.205 93 Q C 1.258 177.199 176.000 -0.097 0.000 0.970 93 Q CA 1.379 57.176 55.803 -0.010 0.000 0.876 93 Q CB -0.190 28.499 28.738 -0.081 0.000 0.935 93 Q HN 0.329 nan 8.270 nan 0.000 0.455 94 Y N -0.907 119.433 120.300 0.066 0.000 2.230 94 Y HA 0.114 4.671 4.550 0.012 0.000 0.294 94 Y C 1.358 177.219 175.900 -0.064 0.000 1.120 94 Y CA 0.586 58.674 58.100 -0.019 0.000 1.129 94 Y CB 0.052 38.484 38.460 -0.047 0.000 1.040 94 Y HN 0.061 nan 8.280 nan 0.000 0.519 95 F N 1.073 121.136 119.950 0.188 0.000 2.748 95 F HA -0.102 4.433 4.527 0.012 0.000 0.299 95 F C 2.279 178.205 175.800 0.209 0.000 1.154 95 F CA 0.686 58.794 58.000 0.180 0.000 1.446 95 F CB -0.440 38.645 39.000 0.142 0.000 1.112 95 F HN 0.212 nan 8.300 nan 0.000 0.584 96 Q N -0.390 119.561 119.800 0.252 0.000 2.437 96 Q HA -0.118 4.230 4.340 0.012 0.000 0.210 96 Q C 2.034 178.123 176.000 0.149 0.000 0.972 96 Q CA 1.130 57.048 55.803 0.192 0.000 0.903 96 Q CB -0.780 28.021 28.738 0.105 0.000 0.967 96 Q HN 0.337 nan 8.270 nan 0.000 0.486 97 V N 1.206 121.173 119.914 0.088 0.000 2.828 97 V HA -0.148 3.979 4.120 0.012 0.000 0.260 97 V C 1.805 177.906 176.094 0.013 0.000 1.101 97 V CA 2.037 64.347 62.300 0.017 0.000 1.123 97 V CB -0.394 31.401 31.823 -0.048 0.000 0.704 97 V HN 0.656 nan 8.190 nan 0.000 0.493 98 G N -1.893 106.942 108.800 0.059 0.000 2.762 98 G HA2 0.526 4.494 3.960 0.012 0.000 0.209 98 G HA3 0.526 4.494 3.960 0.012 0.000 0.209 98 G C 0.592 175.506 174.900 0.022 0.000 1.134 98 G CA 0.723 45.789 45.100 -0.055 0.000 0.781 98 G HN 1.093 nan 8.290 nan 0.000 0.528 99 G N -0.798 108.116 108.800 0.191 0.000 2.357 99 G HA2 0.305 4.273 3.960 0.012 0.000 0.289 99 G HA3 0.305 4.273 3.960 0.012 0.000 0.289 99 G C -3.319 171.779 174.900 0.330 0.000 1.302 99 G CA -0.914 44.325 45.100 0.231 0.000 0.936 99 G HN 0.023 nan 8.290 nan 0.000 0.513 100 P HA 0.408 nan 4.420 nan 0.000 0.267 100 P C -0.199 177.275 177.300 0.289 0.000 1.205 100 P CA 0.100 63.374 63.100 0.291 0.000 0.765 100 P CB 0.416 32.291 31.700 0.291 0.000 0.828 101 I N 2.361 122.975 120.570 0.073 0.000 2.331 101 I HA 0.239 4.417 4.170 0.012 0.000 0.292 101 I C 1.355 177.367 176.117 -0.174 0.000 0.998 101 I CA -0.292 60.880 61.300 -0.214 0.000 1.267 101 I CB 1.566 39.404 38.000 -0.270 0.000 1.386 101 I HN 0.367 nan 8.210 nan 0.000 0.476 102 A N 5.105 127.699 122.820 -0.376 0.000 1.930 102 A HA 0.028 4.355 4.320 0.012 0.000 0.215 102 A C 0.761 178.243 177.584 -0.171 0.000 1.176 102 A CA 1.155 52.988 52.037 -0.341 0.000 0.632 102 A CB -0.166 18.512 19.000 -0.536 0.000 0.819 102 A HN 0.760 nan 8.150 nan 0.000 0.445 103 N N -1.474 117.113 118.700 -0.188 0.000 2.446 103 N HA 0.444 5.192 4.740 0.012 0.000 0.272 103 N C -1.742 173.684 175.510 -0.140 0.000 1.127 103 N CA -0.460 52.516 53.050 -0.124 0.000 0.896 103 N CB 1.193 39.628 38.487 -0.086 0.000 1.658 103 N HN -0.011 nan 8.380 nan 0.000 0.483 104 I N 0.961 121.467 120.570 -0.107 0.000 2.465 104 I HA 0.421 4.599 4.170 0.012 0.000 0.291 104 I C -0.629 175.448 176.117 -0.067 0.000 1.014 104 I CA -0.856 60.376 61.300 -0.112 0.000 1.093 104 I CB 1.487 39.413 38.000 -0.123 0.000 1.267 104 I HN 0.354 nan 8.210 nan 0.000 0.431 105 K N 7.200 127.575 120.400 -0.042 0.000 2.613 105 K HA 0.575 4.902 4.320 0.012 0.000 0.248 105 K C -1.018 175.542 176.600 -0.065 0.000 0.959 105 K CA -0.352 55.927 56.287 -0.013 0.000 0.855 105 K CB 1.294 33.836 32.500 0.069 0.000 1.143 105 K HN 0.585 nan 8.250 nan 0.000 0.437 106 I N 4.448 124.946 120.570 -0.121 0.000 2.365 106 I HA 0.364 4.541 4.170 0.012 0.000 0.291 106 I C 0.367 176.344 176.117 -0.233 0.000 1.004 106 I CA -0.679 60.499 61.300 -0.202 0.000 1.311 106 I CB 1.543 39.442 38.000 -0.169 0.000 1.401 106 I HN 0.428 nan 8.210 nan 0.000 0.491 107 M N 7.245 126.591 119.600 -0.425 0.000 2.206 107 M HA 0.349 4.836 4.480 0.012 0.000 0.353 107 M C -0.362 175.721 176.300 -0.363 0.000 1.242 107 M CA -0.588 54.421 55.300 -0.485 0.000 1.179 107 M CB 0.199 32.178 32.600 -1.035 0.000 1.374 107 M HN 0.280 nan 8.290 nan 0.000 0.427 108 I N 2.035 122.490 120.570 -0.192 0.000 2.452 108 I HA 0.046 4.224 4.170 0.012 0.000 0.287 108 I C 0.503 176.575 176.117 -0.074 0.000 1.079 108 I CA -0.245 60.985 61.300 -0.117 0.000 1.387 108 I CB 0.171 38.124 38.000 -0.078 0.000 1.404 108 I HN 0.553 nan 8.210 nan 0.000 0.522 109 D N 6.550 126.924 120.400 -0.043 0.000 2.383 109 D HA 0.041 4.688 4.640 0.012 0.000 0.252 109 D C 0.780 177.076 176.300 -0.007 0.000 1.166 109 D CA -0.085 53.914 54.000 -0.002 0.000 0.879 109 D CB 0.939 41.752 40.800 0.022 0.000 1.164 109 D HN 0.230 nan 8.370 nan 0.000 0.462 110 K N 1.905 122.306 120.400 0.000 0.000 2.505 110 K HA 0.111 4.439 4.320 0.012 0.000 0.192 110 K C 0.459 177.059 176.600 -0.001 0.000 1.025 110 K CA 0.128 56.413 56.287 -0.003 0.000 1.086 110 K CB -1.104 31.396 32.500 -0.001 0.000 0.840 110 K HN 0.552 nan 8.250 nan 0.000 0.514 114 N N -1.012 117.693 118.700 0.009 0.000 2.197 114 N HA 0.302 5.049 4.740 0.012 0.000 0.201 114 N C -0.373 175.137 175.510 -0.001 0.000 1.148 114 N CA 0.775 53.825 53.050 0.001 0.000 0.883 114 N CB 0.992 39.479 38.487 -0.001 0.000 1.012 114 N HN 0.783 nan 8.380 nan 0.000 0.507 115 V N -2.296 117.623 119.914 0.008 0.000 3.012 115 V HA 0.603 4.730 4.120 0.012 0.000 0.307 115 V C -0.971 175.138 176.094 0.025 0.000 1.166 115 V CA -1.303 61.000 62.300 0.006 0.000 0.974 115 V CB 1.741 33.568 31.823 0.007 0.000 1.040 115 V HN -0.097 nan 8.190 nan 0.000 0.428 116 N N 0.923 119.619 118.700 -0.006 0.000 2.538 116 N HA 0.716 5.464 4.740 0.012 0.000 0.292 116 N C -0.953 174.571 175.510 0.024 0.000 1.262 116 N CA -0.174 52.861 53.050 -0.025 0.000 0.976 116 N CB 1.406 39.823 38.487 -0.118 0.000 1.161 116 N HN 1.003 nan 8.380 nan 0.000 0.598 117 Y N -3.204 116.988 120.300 -0.179 0.000 2.615 117 Y HA 0.857 5.414 4.550 0.012 0.000 0.341 117 Y C -1.279 174.374 175.900 -0.412 0.000 1.089 117 Y CA -1.384 56.511 58.100 -0.342 0.000 1.049 117 Y CB 0.947 39.224 38.460 -0.306 0.000 1.296 117 Y HN 0.565 nan 8.280 nan 0.000 0.470 118 A N 1.319 123.811 122.820 -0.546 0.000 2.566 118 A HA 0.839 5.167 4.320 0.012 0.000 0.292 118 A C -2.271 174.883 177.584 -0.717 0.000 1.112 118 A CA -0.907 50.797 52.037 -0.555 0.000 0.707 118 A CB 1.179 19.933 19.000 -0.410 0.000 1.302 118 A HN 0.664 nan 8.150 nan 0.000 0.409 119 F N 0.516 120.380 119.950 -0.144 0.000 2.477 119 F HA 0.550 5.085 4.527 0.013 0.000 0.335 119 F C -0.166 175.525 175.800 -0.182 0.000 1.130 119 F CA -0.667 57.277 58.000 -0.093 0.000 0.948 119 F CB 2.396 41.400 39.000 0.007 0.000 1.154 119 F HN 0.260 nan 8.300 nan 0.000 0.439 120 V N 2.816 122.692 119.914 -0.064 0.000 2.384 120 V HA 0.345 4.472 4.120 0.012 0.000 0.287 120 V C -0.422 175.605 176.094 -0.112 0.000 1.020 120 V CA -0.806 61.367 62.300 -0.212 0.000 0.850 120 V CB 1.539 33.098 31.823 -0.439 0.000 0.987 120 V HN 0.757 nan 8.190 nan 0.000 0.436 121 E N 3.910 123.987 120.200 -0.206 0.000 2.158 121 E HA 0.533 4.890 4.350 0.012 0.000 0.271 121 E C -1.631 174.788 176.600 -0.302 0.000 0.911 121 E CA -0.487 55.848 56.400 -0.108 0.000 0.767 121 E CB 1.397 31.061 29.700 -0.061 0.000 1.120 121 E HN 0.622 nan 8.360 nan 0.000 0.405 122 Y N 1.158 121.453 120.300 -0.008 0.000 2.596 122 Y HA 0.229 4.786 4.550 0.012 0.000 0.326 122 Y C 1.018 176.871 175.900 -0.080 0.000 1.167 122 Y CA -0.513 57.571 58.100 -0.026 0.000 1.246 122 Y CB 1.012 39.526 38.460 0.089 0.000 1.347 122 Y HN 0.656 nan 8.280 nan 0.000 0.515 123 H N -1.311 117.915 119.070 0.259 0.000 2.482 123 H HA 0.108 4.671 4.556 0.012 0.000 0.286 123 H C -0.365 175.069 175.328 0.177 0.000 1.017 123 H CA 0.803 56.955 56.048 0.172 0.000 1.322 123 H CB 0.353 30.194 29.762 0.132 0.000 1.426 123 H HN 0.429 nan 8.280 nan 0.000 0.546 124 Q N -0.678 119.316 119.800 0.323 0.000 2.375 124 Q HA 0.220 4.567 4.340 0.012 0.000 0.271 124 Q C 0.542 176.684 176.000 0.237 0.000 1.074 124 Q CA -0.341 55.610 55.803 0.247 0.000 0.808 124 Q CB 2.559 31.435 28.738 0.230 0.000 1.327 124 Q HN 0.069 nan 8.270 nan 0.000 0.441 125 S N 0.678 116.509 115.700 0.219 0.000 2.383 125 S HA -0.242 4.235 4.470 0.012 0.000 0.229 125 S C 1.629 176.386 174.600 0.262 0.000 1.030 125 S CA 1.952 60.300 58.200 0.246 0.000 1.002 125 S CB -0.106 63.178 63.200 0.141 0.000 0.829 125 S HN 0.747 nan 8.310 nan 0.000 0.467 126 H N 1.053 120.195 119.070 0.121 0.000 2.353 126 H HA -0.046 4.517 4.556 0.012 0.000 0.300 126 H C 1.646 176.997 175.328 0.038 0.000 1.090 126 H CA 2.244 58.345 56.048 0.089 0.000 1.327 126 H CB -0.509 29.291 29.762 0.064 0.000 1.383 126 H HN 0.359 nan 8.280 nan 0.000 0.508 127 D N 0.168 120.520 120.400 -0.080 0.000 2.097 127 D HA -0.118 4.530 4.640 0.012 0.000 0.195 127 D C 2.286 178.222 176.300 -0.606 0.000 0.989 127 D CA 1.549 55.388 54.000 -0.269 0.000 0.827 127 D CB -0.759 40.007 40.800 -0.056 0.000 0.966 127 D HN 0.552 nan 8.370 nan 0.000 0.456 128 A N 0.747 123.214 122.820 -0.589 0.000 1.933 128 A HA -0.235 4.092 4.320 0.012 0.000 0.218 128 A C 2.046 179.383 177.584 -0.411 0.000 1.175 128 A CA 1.859 53.488 52.037 -0.681 0.000 0.628 128 A CB -0.741 18.200 19.000 -0.098 0.000 0.814 128 A HN 0.189 nan 8.150 nan 0.000 0.444 129 N N 0.104 118.754 118.700 -0.083 0.000 2.166 129 N HA -0.097 4.650 4.740 0.012 0.000 0.186 129 N C 1.447 176.882 175.510 -0.125 0.000 1.019 129 N CA 1.683 54.754 53.050 0.035 0.000 0.856 129 N CB -0.408 38.245 38.487 0.276 0.000 0.993 129 N HN 0.529 nan 8.380 nan 0.000 0.426 130 I N 0.221 120.650 120.570 -0.236 0.000 2.163 130 I HA -0.275 3.902 4.170 0.012 0.000 0.243 130 I C 2.283 178.285 176.117 -0.192 0.000 1.085 130 I CA 1.295 62.464 61.300 -0.217 0.000 1.347 130 I CB -0.414 37.427 38.000 -0.265 0.000 1.044 130 I HN 0.180 nan 8.210 nan 0.000 0.408 131 A N 0.564 123.238 122.820 -0.244 0.000 1.902 131 A HA -0.204 4.123 4.320 0.012 0.000 0.217 131 A C 2.361 179.829 177.584 -0.195 0.000 1.181 131 A CA 1.520 53.438 52.037 -0.198 0.000 0.623 131 A CB -0.878 18.085 19.000 -0.062 0.000 0.818 131 A HN 0.441 nan 8.150 nan 0.000 0.443 132 L N -1.108 119.996 121.223 -0.198 0.000 1.970 132 L HA -0.264 4.083 4.340 0.012 0.000 0.212 132 L C 2.756 179.551 176.870 -0.125 0.000 1.071 132 L CA 2.067 56.795 54.840 -0.186 0.000 0.751 132 L CB -0.393 41.464 42.059 -0.338 0.000 0.889 132 L HN 0.294 nan 8.230 nan 0.000 0.432 133 Q N -0.353 119.389 119.800 -0.097 0.000 2.082 133 Q HA -0.234 4.113 4.340 0.012 0.000 0.211 133 Q C 2.131 178.090 176.000 -0.068 0.000 1.002 133 Q CA 2.743 58.513 55.803 -0.055 0.000 0.868 133 Q CB -1.028 27.687 28.738 -0.038 0.000 0.931 133 Q HN 0.545 nan 8.270 nan 0.000 0.414 134 T N 0.028 114.523 114.554 -0.099 0.000 2.851 134 T HA 0.044 4.401 4.350 0.012 0.000 0.262 134 T C 1.721 176.352 174.700 -0.115 0.000 1.043 134 T CA 0.930 62.972 62.100 -0.097 0.000 1.140 134 T CB -0.015 68.790 68.868 -0.106 0.000 0.872 134 T HN 0.156 nan 8.240 nan 0.000 0.446 135 L N 0.376 121.493 121.223 -0.177 0.000 2.556 135 L HA 0.292 4.639 4.340 0.012 0.000 0.226 135 L C 0.794 177.574 176.870 -0.150 0.000 1.089 135 L CA -0.313 54.395 54.840 -0.220 0.000 0.864 135 L CB -0.278 41.490 42.059 -0.485 0.000 1.067 135 L HN 0.097 nan 8.230 nan 0.000 0.477 136 N N 1.491 120.128 118.700 -0.105 0.000 2.447 136 N HA 0.140 4.887 4.740 0.012 0.000 0.263 136 N C 0.975 176.458 175.510 -0.045 0.000 1.226 136 N CA 1.267 54.283 53.050 -0.057 0.000 0.906 136 N CB 0.681 39.144 38.487 -0.040 0.000 1.060 136 N HN 0.311 nan 8.380 nan 0.000 0.468 137 G N 2.156 110.934 108.800 -0.037 0.000 2.137 137 G HA2 -0.226 3.742 3.960 0.012 0.000 0.237 137 G HA3 -0.226 3.742 3.960 0.012 0.000 0.237 137 G C -0.440 174.435 174.900 -0.040 0.000 1.002 137 G CA 0.062 45.143 45.100 -0.031 0.000 0.702 137 G HN 0.624 nan 8.290 nan 0.000 0.515 138 K N -0.136 120.229 120.400 -0.059 0.000 2.259 138 K HA 0.419 4.746 4.320 0.012 0.000 0.249 138 K C 0.013 176.561 176.600 -0.086 0.000 0.942 138 K CA -0.845 55.403 56.287 -0.065 0.000 0.816 138 K CB 1.726 34.184 32.500 -0.070 0.000 1.155 138 K HN 0.196 nan 8.250 nan 0.000 0.428 139 Q N 2.364 122.123 119.800 -0.069 0.000 2.300 139 Q HA 0.154 4.501 4.340 0.012 0.000 0.262 139 Q C -0.481 175.437 176.000 -0.136 0.000 1.109 139 Q CA 0.260 56.014 55.803 -0.080 0.000 0.905 139 Q CB 0.119 28.830 28.738 -0.044 0.000 1.280 139 Q HN 0.395 nan 8.270 nan 0.000 0.426 140 I N 4.366 124.806 120.570 -0.216 0.000 2.306 140 I HA 0.066 4.244 4.170 0.012 0.000 0.288 140 I C 0.590 176.600 176.117 -0.179 0.000 1.036 140 I CA -0.043 61.045 61.300 -0.355 0.000 1.221 140 I CB 0.317 37.973 38.000 -0.573 0.000 1.385 140 I HN 0.801 nan 8.210 nan 0.000 0.472 141 E N 3.322 123.463 120.200 -0.098 0.000 3.130 141 E HA -0.335 4.023 4.350 0.012 0.000 0.381 141 E C 0.421 176.997 176.600 -0.040 0.000 1.488 141 E CA 1.342 57.716 56.400 -0.043 0.000 1.362 141 E CB -0.695 28.982 29.700 -0.038 0.000 1.656 141 E HN 0.671 nan 8.360 nan 0.000 0.504 142 N N 1.302 119.979 118.700 -0.039 0.000 2.368 142 N HA 0.055 4.803 4.740 0.012 0.000 0.176 142 N C -0.154 175.335 175.510 -0.035 0.000 1.021 142 N CA 0.726 53.758 53.050 -0.030 0.000 0.888 142 N CB -0.005 38.468 38.487 -0.024 0.000 0.995 142 N HN 0.155 nan 8.380 nan 0.000 0.437 143 N N -0.124 118.549 118.700 -0.045 0.000 2.430 143 N HA 0.317 5.064 4.740 0.012 0.000 0.298 143 N C -0.503 174.974 175.510 -0.055 0.000 1.130 143 N CA -0.630 52.394 53.050 -0.043 0.000 0.894 143 N CB 1.910 40.373 38.487 -0.041 0.000 1.209 143 N HN 0.128 nan 8.380 nan 0.000 0.503 144 I N -1.133 119.410 120.570 -0.045 0.000 2.428 144 I HA 0.428 4.605 4.170 0.012 0.000 0.289 144 I C -0.465 175.623 176.117 -0.048 0.000 1.019 144 I CA -0.612 60.659 61.300 -0.049 0.000 1.351 144 I CB 0.737 38.716 38.000 -0.036 0.000 1.412 144 I HN 0.015 nan 8.210 nan 0.000 0.513 145 V N 6.229 126.108 119.914 -0.058 0.000 2.546 145 V HA 0.284 4.411 4.120 0.012 0.000 0.284 145 V C 0.133 176.212 176.094 -0.026 0.000 1.050 145 V CA -0.292 61.980 62.300 -0.048 0.000 0.981 145 V CB 1.195 32.989 31.823 -0.049 0.000 0.990 145 V HN 0.697 nan 8.190 nan 0.000 0.474 146 K N 5.547 125.935 120.400 -0.019 0.000 2.367 146 K HA 0.612 4.939 4.320 0.012 0.000 0.263 146 K C -0.945 175.672 176.600 0.028 0.000 1.000 146 K CA 0.031 56.328 56.287 0.015 0.000 0.891 146 K CB 1.253 33.781 32.500 0.046 0.000 1.117 146 K HN 0.490 nan 8.250 nan 0.000 0.443 147 I N 2.399 122.995 120.570 0.042 0.000 2.404 147 I HA 0.355 4.533 4.170 0.012 0.000 0.293 147 I C -0.162 175.997 176.117 0.070 0.000 0.992 147 I CA -0.632 60.697 61.300 0.049 0.000 1.149 147 I CB 1.691 39.714 38.000 0.039 0.000 1.315 147 I HN 0.549 nan 8.210 nan 0.000 0.446 148 N N 3.484 122.278 118.700 0.156 0.000 2.380 148 N HA 0.424 5.171 4.740 0.012 0.000 0.290 148 N C -1.579 173.987 175.510 0.092 0.000 1.236 148 N CA -0.837 52.297 53.050 0.139 0.000 0.780 148 N CB 1.541 40.141 38.487 0.188 0.000 1.438 148 N HN 0.373 nan 8.380 nan 0.000 0.491 149 W N 1.314 122.753 121.300 0.232 0.000 2.368 149 W HA 0.367 5.034 4.660 0.012 0.000 0.316 149 W C 0.383 177.108 176.519 0.343 0.000 1.375 149 W CA -0.480 57.025 57.345 0.267 0.000 1.261 149 W CB 0.287 29.892 29.460 0.242 0.000 1.298 149 W HN 0.369 nan 8.180 nan 0.000 0.539 150 A N 4.890 128.048 122.820 0.563 0.000 2.451 150 A HA 0.310 4.637 4.320 0.012 0.000 0.266 150 A C -0.753 177.158 177.584 0.545 0.000 1.119 150 A CA -0.508 51.846 52.037 0.528 0.000 0.786 150 A CB -0.190 19.152 19.000 0.569 0.000 1.061 150 A HN 0.435 nan 8.150 nan 0.000 0.503 151 F N 1.695 121.755 119.950 0.183 0.000 2.506 151 F HA 0.266 4.801 4.527 0.012 0.000 0.371 151 F C 1.010 176.875 175.800 0.109 0.000 1.078 151 F CA 0.474 58.554 58.000 0.133 0.000 1.195 151 F CB 0.551 39.607 39.000 0.092 0.000 1.099 151 F HN 0.591 nan 8.300 nan 0.000 0.548 152 Q N 1.692 121.608 119.800 0.193 0.000 2.394 152 Q HA 0.663 5.010 4.340 0.012 0.000 0.273 152 Q C -0.829 175.220 176.000 0.080 0.000 1.089 152 Q CA -1.001 54.866 55.803 0.108 0.000 0.812 152 Q CB 2.702 31.475 28.738 0.058 0.000 1.353 152 Q HN 0.670 nan 8.270 nan 0.000 0.438 153 S N 1.159 116.899 115.700 0.067 0.000 2.588 153 S HA 0.500 4.977 4.470 0.012 0.000 0.275 153 S C -1.216 173.402 174.600 0.029 0.000 1.130 153 S CA -0.929 57.309 58.200 0.063 0.000 0.855 153 S CB 1.922 65.185 63.200 0.105 0.000 1.116 153 S HN 0.517 nan 8.310 nan 0.000 0.472 154 Q N 1.308 121.124 119.800 0.028 0.000 2.341 154 Q HA 0.448 4.796 4.340 0.012 0.000 0.268 154 Q C -1.212 174.782 176.000 -0.010 0.000 1.013 154 Q CA -0.381 55.424 55.803 0.005 0.000 0.798 154 Q CB 2.095 30.839 28.738 0.009 0.000 1.253 154 Q HN 0.707 nan 8.270 nan 0.000 0.457 155 Q N 1.023 120.795 119.800 -0.047 0.000 2.305 155 Q HA 0.369 4.716 4.340 0.012 0.000 0.271 155 Q C -0.681 175.244 176.000 -0.125 0.000 1.046 155 Q CA -0.646 55.095 55.803 -0.103 0.000 0.798 155 Q CB 2.300 30.961 28.738 -0.128 0.000 1.286 155 Q HN 0.715 nan 8.270 nan 0.000 0.435 156 S N 1.028 116.624 115.700 -0.173 0.000 2.593 156 S HA 0.627 5.104 4.470 0.012 0.000 0.269 156 S C 0.133 174.639 174.600 -0.157 0.000 1.334 156 S CA -0.374 57.740 58.200 -0.144 0.000 1.015 156 S CB 1.028 64.148 63.200 -0.133 0.000 0.912 156 S HN 0.666 nan 8.310 nan 0.000 0.541 157 S N 0.188 115.825 115.700 -0.105 0.000 2.618 157 S HA 0.784 5.262 4.470 0.012 0.000 0.277 157 S C -0.879 173.680 174.600 -0.068 0.000 1.138 157 S CA -0.826 57.316 58.200 -0.097 0.000 0.844 157 S CB 1.615 64.756 63.200 -0.097 0.000 1.127 157 S HN 0.802 nan 8.310 nan 0.000 0.474 158 S N 0.538 116.197 115.700 -0.068 0.000 2.571 158 S HA 0.495 4.972 4.470 0.012 0.000 0.284 158 S C -1.628 172.928 174.600 -0.072 0.000 1.128 158 S CA -0.634 57.532 58.200 -0.057 0.000 0.970 158 S CB 1.000 64.173 63.200 -0.045 0.000 1.039 158 S HN 0.721 nan 8.310 nan 0.000 0.485 159 D N 2.622 122.984 120.400 -0.064 0.000 2.423 159 D HA 0.152 4.800 4.640 0.012 0.000 0.238 159 D C -0.046 176.195 176.300 -0.098 0.000 1.142 159 D CA 0.822 54.776 54.000 -0.077 0.000 0.884 159 D CB 0.298 41.066 40.800 -0.055 0.000 1.199 159 D HN 0.572 nan 8.370 nan 0.000 0.438 160 D N 0.100 120.410 120.400 -0.150 0.000 2.746 160 D HA -0.143 4.504 4.640 0.012 0.000 0.236 160 D C -0.050 176.069 176.300 -0.302 0.000 1.129 160 D CA 0.883 54.755 54.000 -0.213 0.000 0.691 160 D CB -1.823 38.924 40.800 -0.089 0.000 1.077 160 D HN 0.493 nan 8.370 nan 0.000 0.432 161 T N -2.741 111.601 114.554 -0.353 0.000 2.932 161 T HA 0.734 5.092 4.350 0.012 0.000 0.289 161 T C -0.129 174.301 174.700 -0.450 0.000 1.039 161 T CA -0.890 61.053 62.100 -0.262 0.000 1.024 161 T CB 1.575 70.400 68.868 -0.073 0.000 1.090 161 T HN -0.004 nan 8.240 nan 0.000 0.496 162 F N 1.395 121.449 119.950 0.172 0.000 2.382 162 F HA 0.475 5.008 4.527 0.010 0.000 0.361 162 F C 0.141 176.139 175.800 0.331 0.000 1.109 162 F CA -0.978 57.175 58.000 0.256 0.000 1.031 162 F CB 0.975 40.159 39.000 0.307 0.000 1.234 162 F HN 0.507 nan 8.300 nan 0.000 0.445 163 N N 3.611 122.551 118.700 0.400 0.000 2.430 163 N HA 0.665 5.412 4.740 0.012 0.000 0.292 163 N C -1.229 174.509 175.510 0.380 0.000 1.051 163 N CA -0.578 52.670 53.050 0.330 0.000 0.917 163 N CB 1.554 40.148 38.487 0.177 0.000 1.164 163 N HN 0.423 nan 8.380 nan 0.000 0.484 164 L N 1.932 123.336 121.223 0.302 0.000 2.322 164 L HA 0.494 4.841 4.340 0.012 0.000 0.281 164 L C -0.415 176.625 176.870 0.283 0.000 1.014 164 L CA -1.033 53.918 54.840 0.185 0.000 0.815 164 L CB 1.019 43.044 42.059 -0.057 0.000 1.247 164 L HN 0.482 nan 8.230 nan 0.000 0.421 165 F N 3.794 123.831 119.950 0.145 0.000 2.484 165 F HA 0.414 4.949 4.527 0.013 0.000 0.360 165 F C -0.337 175.363 175.800 -0.166 0.000 1.101 165 F CA -0.192 57.758 58.000 -0.084 0.000 1.251 165 F CB 0.892 39.864 39.000 -0.046 0.000 1.132 165 F HN 0.084 nan 8.300 nan 0.000 0.570 166 V N 6.788 126.015 119.914 -1.144 0.000 2.357 166 V HA 0.536 4.663 4.120 0.012 0.000 0.281 166 V C 0.343 175.761 176.094 -1.127 0.000 1.015 166 V CA -0.328 61.460 62.300 -0.853 0.000 0.827 166 V CB 0.638 32.204 31.823 -0.429 0.000 1.018 166 V HN 1.057 nan 8.190 nan 0.000 0.432 167 G N 1.947 110.133 108.800 -1.024 0.000 2.601 167 G HA2 0.558 4.525 3.960 0.012 0.000 0.317 167 G HA3 0.558 4.525 3.960 0.012 0.000 0.317 167 G C 0.002 174.819 174.900 -0.139 0.000 1.246 167 G CA -0.159 44.648 45.100 -0.489 0.000 1.012 167 G HN 0.758 nan 8.290 nan 0.000 0.494 168 D N -1.822 118.572 120.400 -0.012 0.000 2.772 168 D HA -0.171 4.476 4.640 0.012 0.000 0.233 168 D C 0.138 176.421 176.300 -0.028 0.000 1.143 168 D CA 0.405 54.406 54.000 0.002 0.000 0.700 168 D CB -1.453 39.354 40.800 0.012 0.000 1.076 168 D HN 0.308 nan 8.370 nan 0.000 0.430 169 L N 0.653 121.842 121.223 -0.056 0.000 2.367 169 L HA 0.207 4.554 4.340 0.012 0.000 0.275 169 L C 1.296 178.137 176.870 -0.047 0.000 1.129 169 L CA -0.347 54.451 54.840 -0.070 0.000 0.839 169 L CB 0.591 42.573 42.059 -0.130 0.000 1.133 169 L HN 0.188 nan 8.230 nan 0.000 0.453 170 N N 1.316 119.998 118.700 -0.031 0.000 2.412 170 N HA -0.055 4.693 4.740 0.012 0.000 0.258 170 N C 1.049 176.546 175.510 -0.021 0.000 1.236 170 N CA -0.202 52.838 53.050 -0.017 0.000 0.882 170 N CB 1.042 39.524 38.487 -0.007 0.000 1.066 170 N HN 0.439 nan 8.380 nan 0.000 0.465 171 V N 3.454 123.364 119.914 -0.007 0.000 2.660 171 V HA -0.281 3.846 4.120 0.012 0.000 0.257 171 V C 1.733 177.850 176.094 0.039 0.000 1.088 171 V CA 2.195 64.498 62.300 0.006 0.000 1.106 171 V CB -0.941 30.895 31.823 0.021 0.000 0.686 171 V HN 0.897 nan 8.190 nan 0.000 0.481 172 N N -0.651 118.070 118.700 0.035 0.000 2.461 172 N HA -0.017 4.730 4.740 0.012 0.000 0.188 172 N C 0.280 175.827 175.510 0.063 0.000 1.134 172 N CA -0.086 52.998 53.050 0.056 0.000 0.878 172 N CB 0.223 38.732 38.487 0.037 0.000 0.972 172 N HN 0.360 nan 8.380 nan 0.000 0.456 173 V N 3.007 122.941 119.914 0.033 0.000 2.408 173 V HA 0.077 4.204 4.120 0.012 0.000 0.267 173 V C -0.073 176.051 176.094 0.051 0.000 1.047 173 V CA -0.533 61.781 62.300 0.024 0.000 0.937 173 V CB 0.660 32.469 31.823 -0.023 0.000 0.999 173 V HN 0.343 nan 8.190 nan 0.000 0.472 174 D N 2.780 123.268 120.400 0.148 0.000 2.494 174 D HA 0.216 4.864 4.640 0.012 0.000 0.259 174 D C 0.441 176.860 176.300 0.198 0.000 1.109 174 D CA -0.700 53.491 54.000 0.319 0.000 1.040 174 D CB 1.100 42.143 40.800 0.405 0.000 1.175 174 D HN 0.265 nan 8.370 nan 0.000 0.584 175 D N -0.388 120.187 120.400 0.291 0.000 2.149 175 D HA -0.218 4.430 4.640 0.012 0.000 0.194 175 D C 1.515 177.870 176.300 0.092 0.000 1.001 175 D CA 1.739 55.829 54.000 0.149 0.000 0.849 175 D CB -0.046 40.853 40.800 0.164 0.000 0.939 175 D HN 0.589 nan 8.370 nan 0.000 0.449 176 E N -0.076 120.183 120.200 0.097 0.000 2.072 176 E HA -0.098 4.260 4.350 0.012 0.000 0.191 176 E C 1.866 178.495 176.600 0.049 0.000 0.985 176 E CA 1.394 57.830 56.400 0.060 0.000 0.801 176 E CB -0.368 29.361 29.700 0.050 0.000 0.750 176 E HN 0.139 nan 8.360 nan 0.000 0.452 177 T N 1.032 115.621 114.554 0.058 0.000 2.746 177 T HA -0.144 4.214 4.350 0.012 0.000 0.267 177 T C 1.665 176.396 174.700 0.051 0.000 1.039 177 T CA 1.259 63.383 62.100 0.041 0.000 1.142 177 T CB -0.377 68.516 68.868 0.042 0.000 0.866 177 T HN 0.126 nan 8.240 nan 0.000 0.444 178 L N 1.272 122.541 121.223 0.077 0.000 2.046 178 L HA 0.016 4.364 4.340 0.012 0.000 0.208 178 L C 2.537 179.523 176.870 0.192 0.000 1.077 178 L CA 1.674 56.601 54.840 0.144 0.000 0.747 178 L CB -0.525 41.590 42.059 0.094 0.000 0.896 178 L HN 0.021 nan 8.230 nan 0.000 0.432 179 R N 0.120 120.683 120.500 0.106 0.000 2.080 179 R HA -0.195 4.152 4.340 0.012 0.000 0.236 179 R C 1.995 178.241 176.300 -0.091 0.000 1.137 179 R CA 2.237 58.355 56.100 0.030 0.000 0.943 179 R CB -0.788 29.544 30.300 0.053 0.000 0.846 179 R HN 0.602 nan 8.270 nan 0.000 0.431 180 N N -0.376 118.300 118.700 -0.039 0.000 2.519 180 N HA -0.112 4.635 4.740 0.012 0.000 0.186 180 N C 1.346 176.801 175.510 -0.090 0.000 1.062 180 N CA 0.627 53.637 53.050 -0.068 0.000 0.910 180 N CB 0.061 38.524 38.487 -0.040 0.000 0.958 180 N HN 0.257 nan 8.380 nan 0.000 0.445 181 A N -0.576 122.204 122.820 -0.067 0.000 2.095 181 A HA 0.162 4.490 4.320 0.012 0.000 0.212 181 A C 1.188 178.591 177.584 -0.301 0.000 1.162 181 A CA 0.507 52.433 52.037 -0.185 0.000 0.753 181 A CB 0.044 18.923 19.000 -0.202 0.000 0.840 181 A HN 0.210 nan 8.150 nan 0.000 0.468 182 F N -0.218 119.704 119.950 -0.048 0.000 2.784 182 F HA 0.133 4.666 4.527 0.010 0.000 0.323 182 F C 1.993 177.663 175.800 -0.217 0.000 1.085 182 F CA 0.383 58.437 58.000 0.090 0.000 1.196 182 F CB 0.443 39.502 39.000 0.099 0.000 1.053 182 F HN 0.183 nan 8.300 nan 0.000 0.578 183 K N -0.112 120.006 120.400 -0.470 0.000 2.209 183 K HA -0.140 4.188 4.320 0.012 0.000 0.204 183 K C 0.560 177.085 176.600 -0.126 0.000 1.048 183 K CA 1.932 57.867 56.287 -0.586 0.000 0.940 183 K CB -0.298 31.966 32.500 -0.395 0.000 0.729 183 K HN 0.080 nan 8.250 nan 0.000 0.451 184 D N 0.279 120.611 120.400 -0.114 0.000 2.355 184 D HA 0.037 4.684 4.640 0.012 0.000 0.218 184 D C -0.223 176.007 176.300 -0.117 0.000 1.004 184 D CA 0.336 54.255 54.000 -0.136 0.000 0.880 184 D CB -0.112 40.544 40.800 -0.241 0.000 0.911 184 D HN 0.096 nan 8.370 nan 0.000 0.528 185 F N 1.416 121.448 119.950 0.137 0.000 2.495 185 F HA 0.209 4.743 4.527 0.012 0.000 0.365 185 F C -1.610 174.381 175.800 0.317 0.000 1.090 185 F CA -2.234 55.917 58.000 0.252 0.000 1.235 185 F CB 0.116 39.369 39.000 0.422 0.000 1.119 185 F HN -0.290 nan 8.300 nan 0.000 0.562 186 P HA -0.023 nan 4.420 nan 0.000 0.263 186 P C 0.208 177.776 177.300 0.446 0.000 1.175 186 P CA 0.800 64.095 63.100 0.324 0.000 0.761 186 P CB 0.535 32.372 31.700 0.230 0.000 0.794 187 S N -0.851 115.063 115.700 0.357 0.000 3.228 187 S HA -0.257 4.220 4.470 0.012 0.000 0.282 187 S C 0.253 175.056 174.600 0.340 0.000 1.286 187 S CA 0.484 58.899 58.200 0.358 0.000 1.066 187 S CB -2.565 60.862 63.200 0.379 0.000 1.277 187 S HN 0.633 nan 8.310 nan 0.000 0.661 188 Y N 2.061 122.441 120.300 0.135 0.000 2.717 188 Y HA 0.294 4.848 4.550 0.007 0.000 0.330 188 Y C 1.071 176.839 175.900 -0.219 0.000 1.217 188 Y CA 0.896 58.779 58.100 -0.362 0.000 1.506 188 Y CB 0.173 38.544 38.460 -0.148 0.000 1.268 188 Y HN 0.279 nan 8.280 nan 0.000 0.561 189 L N 3.592 124.171 121.223 -1.073 0.000 2.541 189 L HA 0.251 4.598 4.340 0.012 0.000 0.187 189 L C -0.066 176.312 176.870 -0.820 0.000 1.098 189 L CA 0.919 55.368 54.840 -0.652 0.000 0.846 189 L CB 0.071 41.924 42.059 -0.344 0.000 1.151 189 L HN 0.777 nan 8.230 nan 0.000 0.492 190 S N -1.637 113.444 115.700 -1.032 0.000 2.588 190 S HA 0.718 5.195 4.470 0.012 0.000 0.269 190 S C -0.597 173.760 174.600 -0.405 0.000 1.157 190 S CA -0.289 57.569 58.200 -0.570 0.000 0.824 190 S CB 1.824 64.913 63.200 -0.184 0.000 1.126 190 S HN 0.239 nan 8.310 nan 0.000 0.464 191 G N 0.342 109.038 108.800 -0.174 0.000 2.687 191 G HA2 0.680 4.648 3.960 0.012 0.000 0.301 191 G HA3 0.680 4.648 3.960 0.012 0.000 0.301 191 G C -1.999 172.743 174.900 -0.263 0.000 1.416 191 G CA -0.592 44.473 45.100 -0.058 0.000 1.005 191 G HN 0.734 nan 8.290 nan 0.000 0.509 192 H N 0.131 119.234 119.070 0.056 0.000 2.667 192 H HA 0.474 5.037 4.556 0.013 0.000 0.353 192 H C -0.299 174.986 175.328 -0.072 0.000 1.072 192 H CA -0.634 55.447 56.048 0.055 0.000 1.214 192 H CB 2.318 32.138 29.762 0.096 0.000 1.600 192 H HN 0.408 nan 8.280 nan 0.000 0.527 193 V N 3.402 123.246 119.914 -0.115 0.000 2.583 193 V HA 0.065 4.192 4.120 0.012 0.000 0.287 193 V C 0.401 176.019 176.094 -0.793 0.000 1.051 193 V CA -0.581 61.379 62.300 -0.567 0.000 1.010 193 V CB 0.913 32.193 31.823 -0.905 0.000 0.988 193 V HN 0.696 nan 8.190 nan 0.000 0.478 194 M N 6.112 125.245 119.600 -0.777 0.000 2.184 194 M HA 0.302 4.789 4.480 0.012 0.000 0.351 194 M C -1.067 174.830 176.300 -0.670 0.000 1.395 194 M CA -0.022 54.898 55.300 -0.634 0.000 1.117 194 M CB 0.022 32.120 32.600 -0.837 0.000 1.708 194 M HN 0.528 nan 8.290 nan 0.000 0.468 195 W N 3.650 124.884 121.300 -0.110 0.000 2.496 195 W HA 0.330 4.996 4.660 0.010 0.000 0.327 195 W C 0.211 176.690 176.519 -0.067 0.000 1.086 195 W CA -0.695 56.603 57.345 -0.079 0.000 1.222 195 W CB 0.678 30.114 29.460 -0.040 0.000 1.304 195 W HN 0.518 nan 8.180 nan 0.000 0.547 196 D N 3.343 123.866 120.400 0.205 0.000 2.417 196 D HA -0.053 4.595 4.640 0.012 0.000 0.250 196 D C 0.851 177.212 176.300 0.100 0.000 1.166 196 D CA 0.353 54.413 54.000 0.100 0.000 0.881 196 D CB 1.068 41.911 40.800 0.071 0.000 1.164 196 D HN 0.502 nan 8.370 nan 0.000 0.467 197 M N 3.073 122.708 119.600 0.059 0.000 2.460 197 M HA -0.196 4.291 4.480 0.012 0.000 0.263 197 M C 1.016 177.331 176.300 0.025 0.000 1.071 197 M CA 1.358 56.687 55.300 0.047 0.000 1.096 197 M CB 0.294 32.913 32.600 0.033 0.000 1.408 197 M HN 0.370 nan 8.290 nan 0.000 0.463 198 Q N -1.524 118.287 119.800 0.018 0.000 2.462 198 Q HA 0.021 4.368 4.340 0.012 0.000 0.224 198 Q C 1.986 177.988 176.000 0.004 0.000 0.911 198 Q CA 1.737 57.544 55.803 0.007 0.000 0.925 198 Q CB 0.196 28.934 28.738 0.001 0.000 1.063 198 Q HN 0.561 nan 8.270 nan 0.000 0.572 199 T N -4.054 110.508 114.554 0.013 0.000 3.044 199 T HA 0.264 4.621 4.350 0.012 0.000 0.255 199 T C 1.479 176.185 174.700 0.010 0.000 1.073 199 T CA 0.663 62.770 62.100 0.011 0.000 1.125 199 T CB 0.265 69.145 68.868 0.019 0.000 0.908 199 T HN 0.372 nan 8.240 nan 0.000 0.480 200 G N 0.927 109.746 108.800 0.031 0.000 2.141 200 G HA2 -0.226 3.741 3.960 0.012 0.000 0.242 200 G HA3 -0.226 3.741 3.960 0.012 0.000 0.242 200 G C 0.148 175.124 174.900 0.126 0.000 0.982 200 G CA 0.136 45.235 45.100 -0.001 0.000 0.662 200 G HN 0.749 nan 8.290 nan 0.000 0.527 201 S N -0.324 115.490 115.700 0.189 0.000 2.610 201 S HA 0.630 5.108 4.470 0.012 0.000 0.273 201 S C 0.689 175.495 174.600 0.342 0.000 1.274 201 S CA 0.357 58.701 58.200 0.239 0.000 1.023 201 S CB 1.657 64.925 63.200 0.114 0.000 0.962 201 S HN 0.831 nan 8.310 nan 0.000 0.523 202 S N 0.908 116.752 115.700 0.241 0.000 2.549 202 S HA 0.134 4.611 4.470 0.012 0.000 0.279 202 S C 1.117 175.641 174.600 -0.127 0.000 1.321 202 S CA -0.575 57.552 58.200 -0.121 0.000 1.054 202 S CB 0.219 63.288 63.200 -0.217 0.000 0.899 202 S HN 0.561 nan 8.310 nan 0.000 0.497 203 R N 2.959 123.298 120.500 -0.268 0.000 2.313 203 R HA 0.106 4.454 4.340 0.012 0.000 0.199 203 R C 1.625 177.893 176.300 -0.054 0.000 0.958 203 R CA 0.748 56.751 56.100 -0.162 0.000 1.047 203 R CB -0.804 29.325 30.300 -0.286 0.000 0.955 203 R HN 1.052 nan 8.270 nan 0.000 0.481 204 G N 1.053 109.765 108.800 -0.147 0.000 2.136 204 G HA2 -0.313 3.655 3.960 0.012 0.000 0.242 204 G HA3 -0.313 3.655 3.960 0.012 0.000 0.242 204 G C -0.186 174.717 174.900 0.006 0.000 0.989 204 G CA 0.841 45.912 45.100 -0.048 0.000 0.682 204 G HN 0.519 nan 8.290 nan 0.000 0.522 205 Y N -2.725 117.443 120.300 -0.220 0.000 2.670 205 Y HA 0.777 5.335 4.550 0.012 0.000 0.334 205 Y C 0.313 175.957 175.900 -0.427 0.000 1.185 205 Y CA -0.692 57.202 58.100 -0.344 0.000 1.053 205 Y CB 0.852 39.195 38.460 -0.196 0.000 1.298 205 Y HN 0.988 nan 8.280 nan 0.000 0.459 206 G N 0.323 108.820 108.800 -0.505 0.000 2.650 206 G HA2 0.631 4.599 3.960 0.012 0.000 0.310 206 G HA3 0.631 4.599 3.960 0.012 0.000 0.310 206 G C -2.484 171.995 174.900 -0.702 0.000 1.270 206 G CA -1.074 43.727 45.100 -0.498 0.000 0.810 206 G HN 0.554 nan 8.290 nan 0.000 0.493 207 F N -0.292 119.632 119.950 -0.043 0.000 2.578 207 F HA 0.618 5.152 4.527 0.011 0.000 0.311 207 F C 0.147 175.910 175.800 -0.061 0.000 1.094 207 F CA -0.883 57.110 58.000 -0.010 0.000 0.923 207 F CB 2.579 41.631 39.000 0.087 0.000 1.230 207 F HN 0.436 nan 8.300 nan 0.000 0.450 208 V N -0.552 119.396 119.914 0.058 0.000 2.680 208 V HA 0.836 4.963 4.120 0.012 0.000 0.309 208 V C -0.568 175.532 176.094 0.011 0.000 1.052 208 V CA -0.589 61.666 62.300 -0.075 0.000 0.908 208 V CB 1.478 33.090 31.823 -0.351 0.000 1.001 208 V HN 0.718 nan 8.190 nan 0.000 0.431 209 S N 3.198 118.773 115.700 -0.207 0.000 2.472 209 S HA 0.889 5.366 4.470 0.012 0.000 0.303 209 S C -1.247 173.130 174.600 -0.372 0.000 1.099 209 S CA -0.348 57.778 58.200 -0.123 0.000 1.077 209 S CB 0.756 63.882 63.200 -0.124 0.000 1.031 209 S HN 0.603 nan 8.310 nan 0.000 0.487 210 F N 0.858 120.846 119.950 0.064 0.000 2.576 210 F HA 0.338 4.873 4.527 0.014 0.000 0.313 210 F C 1.525 177.465 175.800 0.233 0.000 1.078 210 F CA -0.782 57.297 58.000 0.132 0.000 0.921 210 F CB 2.089 41.202 39.000 0.188 0.000 1.232 210 F HN 0.620 nan 8.300 nan 0.000 0.459 211 T N -2.921 111.857 114.554 0.374 0.000 3.129 211 T HA 0.162 4.519 4.350 0.012 0.000 0.251 211 T C 0.320 175.291 174.700 0.451 0.000 1.117 211 T CA 0.237 62.536 62.100 0.331 0.000 1.034 211 T CB -0.054 68.929 68.868 0.191 0.000 0.968 211 T HN 0.379 nan 8.240 nan 0.000 0.526 212 S N -0.126 115.834 115.700 0.435 0.000 2.575 212 S HA 0.341 4.818 4.470 0.012 0.000 0.278 212 S C 0.523 174.981 174.600 -0.238 0.000 1.139 212 S CA -0.743 57.523 58.200 0.110 0.000 0.954 212 S CB 2.081 65.343 63.200 0.103 0.000 1.054 212 S HN 0.314 nan 8.310 nan 0.000 0.483 213 Q N 2.518 121.728 119.800 -0.984 0.000 2.046 213 Q HA -0.129 4.218 4.340 0.012 0.000 0.200 213 Q C 0.589 176.462 176.000 -0.212 0.000 0.975 213 Q CA 1.991 57.248 55.803 -0.911 0.000 0.836 213 Q CB -0.138 27.875 28.738 -1.209 0.000 0.896 213 Q HN 0.817 nan 8.270 nan 0.000 0.428 214 D N 0.612 120.900 120.400 -0.187 0.000 2.144 214 D HA -0.147 4.501 4.640 0.012 0.000 0.199 214 D C 1.393 177.661 176.300 -0.054 0.000 0.984 214 D CA 1.120 55.081 54.000 -0.065 0.000 0.834 214 D CB -0.155 40.613 40.800 -0.053 0.000 0.955 214 D HN 0.310 nan 8.370 nan 0.000 0.465 215 D N 0.243 120.605 120.400 -0.063 0.000 2.149 215 D HA -0.026 4.622 4.640 0.012 0.000 0.201 215 D C 2.013 178.082 176.300 -0.384 0.000 0.972 215 D CA 0.873 54.829 54.000 -0.074 0.000 0.835 215 D CB -0.159 40.696 40.800 0.092 0.000 0.966 215 D HN 0.107 nan 8.370 nan 0.000 0.476 216 A N 0.675 123.227 122.820 -0.447 0.000 1.898 216 A HA -0.221 4.106 4.320 0.012 0.000 0.216 216 A C 2.150 179.364 177.584 -0.616 0.000 1.181 216 A CA 1.742 53.286 52.037 -0.821 0.000 0.620 216 A CB -0.591 18.307 19.000 -0.170 0.000 0.819 216 A HN 0.151 nan 8.150 nan 0.000 0.442 217 Q N 0.515 120.174 119.800 -0.235 0.000 2.096 217 Q HA -0.187 4.160 4.340 0.012 0.000 0.204 217 Q C 1.707 177.578 176.000 -0.215 0.000 0.982 217 Q CA 2.218 57.924 55.803 -0.161 0.000 0.850 217 Q CB -0.324 28.504 28.738 0.150 0.000 0.901 217 Q HN 0.640 nan 8.270 nan 0.000 0.422 218 N N -0.193 118.395 118.700 -0.187 0.000 2.188 218 N HA -0.092 4.655 4.740 0.012 0.000 0.184 218 N C 1.416 176.777 175.510 -0.248 0.000 1.018 218 N CA 1.415 54.388 53.050 -0.127 0.000 0.858 218 N CB -0.529 37.948 38.487 -0.017 0.000 0.989 218 N HN 0.413 nan 8.380 nan 0.000 0.426 219 A N 0.971 123.476 122.820 -0.525 0.000 1.930 219 A HA -0.035 4.292 4.320 0.012 0.000 0.217 219 A C 2.233 179.493 177.584 -0.541 0.000 1.175 219 A CA 0.903 52.378 52.037 -0.937 0.000 0.627 219 A CB -0.406 18.018 19.000 -0.961 0.000 0.815 219 A HN 0.220 nan 8.150 nan 0.000 0.443 220 M N -0.397 118.942 119.600 -0.435 0.000 2.099 220 M HA -0.161 4.327 4.480 0.012 0.000 0.262 220 M C 1.179 177.355 176.300 -0.205 0.000 1.067 220 M CA 2.079 57.188 55.300 -0.317 0.000 1.124 220 M CB -0.390 31.924 32.600 -0.477 0.000 1.353 220 M HN 0.339 nan 8.290 nan 0.000 0.410 221 D N -0.121 120.170 120.400 -0.181 0.000 2.144 221 D HA -0.105 4.543 4.640 0.012 0.000 0.199 221 D C 1.970 178.234 176.300 -0.060 0.000 0.984 221 D CA 1.412 55.355 54.000 -0.094 0.000 0.834 221 D CB -0.176 40.588 40.800 -0.060 0.000 0.955 221 D HN 0.329 nan 8.370 nan 0.000 0.465 222 S N -0.246 115.413 115.700 -0.068 0.000 2.436 222 S HA 0.039 4.516 4.470 0.012 0.000 0.228 222 S C 1.686 176.292 174.600 0.010 0.000 1.014 222 S CA 0.572 58.787 58.200 0.024 0.000 0.950 222 S CB 0.239 63.556 63.200 0.195 0.000 0.784 222 S HN 0.208 nan 8.310 nan 0.000 0.504 223 M N 0.519 120.079 119.600 -0.066 0.000 2.337 223 M HA 0.286 4.774 4.480 0.012 0.000 0.256 223 M C 0.363 176.647 176.300 -0.026 0.000 1.075 223 M CA 0.137 55.402 55.300 -0.059 0.000 1.024 223 M CB -0.755 31.770 32.600 -0.126 0.000 1.429 223 M HN 0.142 nan 8.290 nan 0.000 0.497 224 Q N 1.398 121.179 119.800 -0.032 0.000 2.247 224 Q HA 0.303 4.650 4.340 0.012 0.000 0.288 224 Q C 1.204 177.196 176.000 -0.014 0.000 1.079 224 Q CA 1.737 57.526 55.803 -0.024 0.000 0.932 224 Q CB -0.018 28.699 28.738 -0.036 0.000 1.133 224 Q HN 0.659 nan 8.270 nan 0.000 0.377 225 G N 2.942 111.738 108.800 -0.007 0.000 2.245 225 G HA2 -0.279 3.689 3.960 0.012 0.000 0.264 225 G HA3 -0.279 3.689 3.960 0.012 0.000 0.264 225 G C -0.115 174.779 174.900 -0.010 0.000 0.985 225 G CA 0.329 45.426 45.100 -0.005 0.000 0.625 225 G HN 0.617 nan 8.290 nan 0.000 0.536 226 Q N 1.172 120.962 119.800 -0.016 0.000 2.361 226 Q HA 0.208 4.555 4.340 0.012 0.000 0.276 226 Q C 0.036 176.020 176.000 -0.027 0.000 1.022 226 Q CA 0.049 55.837 55.803 -0.024 0.000 0.898 226 Q CB 0.742 29.459 28.738 -0.036 0.000 1.246 226 Q HN 0.546 nan 8.270 nan 0.000 0.410 227 D N 2.091 122.475 120.400 -0.027 0.000 2.343 227 D HA 0.225 4.872 4.640 0.012 0.000 0.255 227 D C -1.141 175.139 176.300 -0.034 0.000 1.187 227 D CA -0.357 53.629 54.000 -0.025 0.000 0.875 227 D CB 0.571 41.359 40.800 -0.020 0.000 1.136 227 D HN 0.191 nan 8.370 nan 0.000 0.469 228 L N 4.432 125.638 121.223 -0.028 0.000 2.376 228 L HA 0.306 4.654 4.340 0.012 0.000 0.275 228 L C -0.461 176.398 176.870 -0.019 0.000 0.987 228 L CA -0.418 54.404 54.840 -0.030 0.000 0.828 228 L CB 1.054 43.097 42.059 -0.028 0.000 1.249 228 L HN 0.369 nan 8.230 nan 0.000 0.409 229 N N 4.314 123.004 118.700 -0.017 0.000 2.716 229 N HA -0.204 4.544 4.740 0.012 0.000 0.250 229 N C 0.969 176.474 175.510 -0.009 0.000 1.033 229 N CA 1.561 54.605 53.050 -0.010 0.000 0.727 229 N CB -1.160 37.324 38.487 -0.005 0.000 0.950 229 N HN 1.238 nan 8.380 nan 0.000 0.541 230 G N -1.859 106.935 108.800 -0.011 0.000 2.241 230 G HA2 -0.340 3.627 3.960 0.012 0.000 0.244 230 G HA3 -0.340 3.627 3.960 0.012 0.000 0.244 230 G C 0.096 174.991 174.900 -0.007 0.000 0.998 230 G CA 0.379 45.474 45.100 -0.008 0.000 0.621 230 G HN 0.561 nan 8.290 nan 0.000 0.519 231 R N 0.824 121.319 120.500 -0.009 0.000 2.562 231 R HA 0.517 4.865 4.340 0.012 0.000 0.298 231 R C -2.934 173.360 176.300 -0.009 0.000 0.961 231 R CA -2.065 54.031 56.100 -0.007 0.000 0.881 231 R CB 2.059 32.355 30.300 -0.006 0.000 1.159 231 R HN 0.042 nan 8.270 nan 0.000 0.450 232 P HA 0.066 nan 4.420 nan 0.000 0.271 232 P C -0.571 176.726 177.300 -0.006 0.000 1.220 232 P CA -0.092 63.005 63.100 -0.006 0.000 0.768 232 P CB 0.517 32.217 31.700 -0.001 0.000 0.848 233 L N 4.631 125.850 121.223 -0.006 0.000 2.367 233 L HA 0.260 4.607 4.340 0.012 0.000 0.275 233 L C 1.069 177.938 176.870 -0.003 0.000 1.129 233 L CA -0.089 54.749 54.840 -0.004 0.000 0.839 233 L CB 0.247 42.323 42.059 0.028 0.000 1.133 233 L HN 0.170 nan 8.230 nan 0.000 0.453 234 R N 5.458 125.947 120.500 -0.019 0.000 2.275 234 R HA 0.570 4.917 4.340 0.012 0.000 0.326 234 R C -0.793 175.518 176.300 0.018 0.000 0.973 234 R CA -0.358 55.758 56.100 0.026 0.000 0.854 234 R CB 0.798 31.155 30.300 0.095 0.000 1.156 234 R HN 0.531 nan 8.270 nan 0.000 0.487 235 I N 1.705 122.289 120.570 0.023 0.000 2.530 235 I HA 0.461 4.638 4.170 0.012 0.000 0.297 235 I C 0.116 176.239 176.117 0.010 0.000 1.011 235 I CA -0.846 60.450 61.300 -0.006 0.000 1.107 235 I CB 2.036 39.996 38.000 -0.067 0.000 1.285 235 I HN 0.341 nan 8.210 nan 0.000 0.436 236 N N 3.173 121.896 118.700 0.038 0.000 3.127 236 N HA 0.281 5.028 4.740 0.012 0.000 0.239 236 N C -1.807 173.715 175.510 0.020 0.000 1.407 236 N CA -0.692 52.341 53.050 -0.028 0.000 0.891 236 N CB 1.613 40.148 38.487 0.081 0.000 1.447 236 N HN 0.437 nan 8.380 nan 0.000 0.507 237 W N 1.275 122.644 121.300 0.114 0.000 2.257 237 W HA 0.284 4.951 4.660 0.011 0.000 0.337 237 W C 1.423 178.031 176.519 0.149 0.000 1.321 237 W CA -0.178 57.242 57.345 0.126 0.000 1.267 237 W CB 0.358 29.870 29.460 0.087 0.000 1.187 237 W HN 0.667 nan 8.180 nan 0.000 0.565 238 A N 2.785 125.868 122.820 0.437 0.000 2.044 238 A HA 0.407 4.734 4.320 0.012 0.000 0.213 238 A C 1.458 179.163 177.584 0.202 0.000 1.169 238 A CA 1.011 53.246 52.037 0.329 0.000 0.724 238 A CB -0.027 19.200 19.000 0.378 0.000 0.840 238 A HN 0.755 nan 8.150 nan 0.000 0.463 239 A N -0.569 122.375 122.820 0.206 0.000 2.674 239 A HA 0.482 4.810 4.320 0.012 0.000 0.274 239 A C 0.283 177.901 177.584 0.056 0.000 1.065 239 A CA 0.377 52.471 52.037 0.096 0.000 0.978 239 A CB 0.107 19.134 19.000 0.044 0.000 1.242 239 A HN 0.507 nan 8.150 nan 0.000 0.583 240 K N 0.000 120.440 120.400 0.066 0.000 2.780 240 K HA 0.000 4.327 4.320 0.012 0.000 0.191 240 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 240 K CB 0.000 32.330 32.500 -0.283 0.000 1.064 240 K HN 0.000 nan 8.250 nan 0.000 0.543