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 1g83_1_B DATA FIRST_RESID 85 DATA SEQUENCE TLFVALYDYE ARTEDDLSFH KGEKFQILNS SEGDWWEARS LTTGETGYIP DATA SEQUENCE SNYVAPVDSI QAEEWYFGKL GRKDAERQLL SFGNPRGTFL IRESETTKGA DATA SEQUENCE YSLSIRDWDD MKGDHVKHYK IRKLDNGGYY ITTRAQFETL QQLVQHYSER DATA SEQUENCE AAGLSSRLVV P 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.738 174.700 0.063 0.000 1.109 85 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 85 T CB 0.000 68.808 68.868 -0.099 0.000 0.612 86 L N 1.191 122.392 121.223 -0.036 0.000 2.334 86 L HA 0.793 5.134 4.340 0.001 0.000 0.270 86 L C -1.064 175.746 176.870 -0.100 0.000 1.018 86 L CA -0.900 53.985 54.840 0.076 0.000 0.811 86 L CB 1.021 43.097 42.059 0.029 0.000 1.271 86 L HN 0.530 nan 8.230 nan 0.000 0.443 87 F N 0.406 120.406 119.950 0.083 0.000 2.561 87 F HA 0.639 5.167 4.527 0.002 0.000 0.321 87 F C -0.071 175.786 175.800 0.095 0.000 1.065 87 F CA -0.761 57.297 58.000 0.097 0.000 0.934 87 F CB 2.128 41.217 39.000 0.148 0.000 1.215 87 F HN -0.001 nan 8.300 nan 0.000 0.471 88 V N 1.951 121.977 119.914 0.185 0.000 2.735 88 V HA 0.845 4.965 4.120 0.001 0.000 0.310 88 V C -0.721 175.416 176.094 0.072 0.000 1.061 88 V CA -0.870 61.471 62.300 0.067 0.000 0.913 88 V CB 1.684 33.481 31.823 -0.042 0.000 1.005 88 V HN 0.956 nan 8.190 nan 0.000 0.428 89 A N 6.001 128.852 122.820 0.052 0.000 2.491 89 A HA 0.423 4.743 4.320 0.001 0.000 0.261 89 A C 0.725 178.295 177.584 -0.024 0.000 1.101 89 A CA -0.021 52.053 52.037 0.062 0.000 0.772 89 A CB 0.059 19.151 19.000 0.152 0.000 1.043 89 A HN 0.994 nan 8.150 nan 0.000 0.501 90 L N 1.587 122.729 121.223 -0.135 0.000 2.446 90 L HA 0.130 4.471 4.340 0.001 0.000 0.219 90 L C -0.273 176.189 176.870 -0.680 0.000 1.116 90 L CA 0.645 55.183 54.840 -0.504 0.000 0.844 90 L CB -0.357 41.215 42.059 -0.813 0.000 0.970 90 L HN 0.818 nan 8.230 nan 0.000 0.457 91 Y N -2.532 117.831 120.300 0.105 0.000 2.689 91 Y HA 0.376 4.927 4.550 0.002 0.000 0.333 91 Y C -0.567 175.516 175.900 0.305 0.000 1.190 91 Y CA -1.652 56.499 58.100 0.086 0.000 1.063 91 Y CB 0.600 38.963 38.460 -0.163 0.000 1.294 91 Y HN -0.246 nan 8.280 nan 0.000 0.466 92 D N 0.296 120.924 120.400 0.380 0.000 2.225 92 D HA 0.231 4.871 4.640 0.001 0.000 0.249 92 D C -1.533 174.857 176.300 0.150 0.000 1.052 92 D CA 0.134 54.286 54.000 0.254 0.000 0.909 92 D CB 1.774 42.676 40.800 0.170 0.000 1.186 92 D HN 0.473 nan 8.370 nan 0.000 0.431 93 Y N 0.918 120.916 120.300 -0.505 0.000 2.396 93 Y HA 0.158 4.708 4.550 0.001 0.000 0.332 93 Y C -1.126 174.510 175.900 -0.439 0.000 1.034 93 Y CA -0.836 56.914 58.100 -0.583 0.000 1.057 93 Y CB 1.415 39.215 38.460 -1.100 0.000 1.220 93 Y HN 0.081 nan 8.280 nan 0.000 0.440 94 E N 4.437 124.151 120.200 -0.809 0.000 2.146 94 E HA 0.473 4.823 4.350 0.001 0.000 0.282 94 E C -0.406 175.552 176.600 -1.069 0.000 0.989 94 E CA -0.516 55.491 56.400 -0.655 0.000 0.799 94 E CB 1.415 30.917 29.700 -0.330 0.000 1.088 94 E HN 0.786 nan 8.360 nan 0.000 0.397 95 A N 3.977 126.388 122.820 -0.681 0.000 2.573 95 A HA -0.118 4.203 4.320 0.001 0.000 0.250 95 A C 1.563 178.966 177.584 -0.302 0.000 1.049 95 A CA 0.529 52.315 52.037 -0.419 0.000 0.767 95 A CB -0.060 18.879 19.000 -0.103 0.000 0.965 95 A HN 0.753 nan 8.150 nan 0.000 0.514 96 R N 2.242 122.649 120.500 -0.155 0.000 2.082 96 R HA -0.098 4.243 4.340 0.001 0.000 0.228 96 R C 1.598 177.860 176.300 -0.064 0.000 1.140 96 R CA 2.133 58.201 56.100 -0.054 0.000 0.920 96 R CB -0.624 29.706 30.300 0.050 0.000 0.828 96 R HN 0.864 nan 8.270 nan 0.000 0.430 97 T N -2.266 112.260 114.554 -0.046 0.000 3.225 97 T HA 0.123 4.473 4.350 0.001 0.000 0.347 97 T C 0.945 175.634 174.700 -0.019 0.000 1.254 97 T CA -0.074 61.997 62.100 -0.049 0.000 0.950 97 T CB 0.703 69.528 68.868 -0.072 0.000 1.873 97 T HN 0.408 nan 8.240 nan 0.000 0.563 98 E N -0.915 119.284 120.200 -0.002 0.000 2.536 98 E HA 0.088 4.439 4.350 0.001 0.000 0.220 98 E C 1.220 177.853 176.600 0.055 0.000 0.876 98 E CA -0.141 56.271 56.400 0.021 0.000 1.190 98 E CB 0.420 30.125 29.700 0.009 0.000 1.191 98 E HN 0.631 nan 8.360 nan 0.000 0.557 99 D N 1.957 122.388 120.400 0.051 0.000 2.312 99 D HA -0.083 4.558 4.640 0.001 0.000 0.211 99 D C -0.312 176.115 176.300 0.213 0.000 0.964 99 D CA 0.722 54.782 54.000 0.100 0.000 0.877 99 D CB 0.256 41.076 40.800 0.033 0.000 0.924 99 D HN 0.196 nan 8.370 nan 0.000 0.515 100 D N -0.473 120.034 120.400 0.179 0.000 2.457 100 D HA 0.308 4.949 4.640 0.001 0.000 0.240 100 D C -0.368 176.068 176.300 0.226 0.000 1.041 100 D CA -0.929 53.242 54.000 0.286 0.000 0.861 100 D CB 1.467 42.463 40.800 0.327 0.000 1.394 100 D HN -0.114 nan 8.370 nan 0.000 0.473 101 L N 1.134 122.519 121.223 0.270 0.000 2.371 101 L HA 0.481 4.822 4.340 0.001 0.000 0.272 101 L C 0.002 177.049 176.870 0.295 0.000 1.124 101 L CA 0.092 55.089 54.840 0.261 0.000 0.816 101 L CB 1.350 43.579 42.059 0.283 0.000 1.129 101 L HN 0.534 nan 8.230 nan 0.000 0.448 102 S N 3.978 119.783 115.700 0.174 0.000 2.585 102 S HA 0.820 5.291 4.470 0.001 0.000 0.277 102 S C -0.637 174.116 174.600 0.256 0.000 1.241 102 S CA -0.393 57.822 58.200 0.024 0.000 1.041 102 S CB 0.339 63.514 63.200 -0.042 0.000 0.987 102 S HN 0.623 nan 8.310 nan 0.000 0.512 103 F N 0.529 120.630 119.950 0.251 0.000 2.877 103 F HA 0.687 5.214 4.527 0.001 0.000 0.319 103 F C -1.054 174.961 175.800 0.359 0.000 1.174 103 F CA -1.265 56.948 58.000 0.354 0.000 0.903 103 F CB 0.546 39.844 39.000 0.497 0.000 1.357 103 F HN 0.781 nan 8.300 nan 0.000 0.472 104 H N -1.100 118.329 119.070 0.598 0.000 2.747 104 H HA 0.525 5.082 4.556 0.001 0.000 0.371 104 H C -1.012 174.581 175.328 0.442 0.000 1.161 104 H CA -1.342 54.943 56.048 0.395 0.000 1.167 104 H CB 1.786 31.671 29.762 0.205 0.000 1.732 104 H HN 0.893 nan 8.280 nan 0.000 0.544 105 K N 0.977 121.558 120.400 0.303 0.000 2.448 105 K HA 0.228 4.549 4.320 0.001 0.000 0.278 105 K C 0.811 177.428 176.600 0.029 0.000 1.009 105 K CA 1.249 57.630 56.287 0.156 0.000 0.995 105 K CB -0.101 32.474 32.500 0.125 0.000 0.917 105 K HN 1.074 nan 8.250 nan 0.000 0.481 106 G N 2.623 111.387 108.800 -0.060 0.000 2.279 106 G HA2 -0.304 3.657 3.960 0.001 0.000 0.223 106 G HA3 -0.304 3.657 3.960 0.001 0.000 0.223 106 G C 0.074 174.849 174.900 -0.209 0.000 1.015 106 G CA 0.272 45.323 45.100 -0.081 0.000 0.621 106 G HN 0.745 nan 8.290 nan 0.000 0.506 107 E N 1.446 121.346 120.200 -0.501 0.000 2.418 107 E HA 0.469 4.820 4.350 0.001 0.000 0.261 107 E C 0.341 176.559 176.600 -0.637 0.000 1.070 107 E CA 0.138 56.153 56.400 -0.641 0.000 0.931 107 E CB 0.309 29.459 29.700 -0.918 0.000 0.954 107 E HN 0.435 nan 8.360 nan 0.000 0.439 108 K N 2.357 122.334 120.400 -0.705 0.000 2.295 108 K HA 0.534 4.855 4.320 0.001 0.000 0.239 108 K C -1.046 175.003 176.600 -0.919 0.000 0.991 108 K CA -0.707 55.233 56.287 -0.579 0.000 0.845 108 K CB 1.178 33.534 32.500 -0.240 0.000 1.197 108 K HN 0.348 nan 8.250 nan 0.000 0.441 109 F N -0.193 119.765 119.950 0.013 0.000 2.715 109 F HA 0.251 4.780 4.527 0.002 0.000 0.318 109 F C -0.819 175.024 175.800 0.072 0.000 1.141 109 F CA -1.118 56.896 58.000 0.023 0.000 0.950 109 F CB 1.757 40.748 39.000 -0.016 0.000 1.374 109 F HN 0.392 nan 8.300 nan 0.000 0.477 110 Q N 1.431 121.395 119.800 0.274 0.000 2.365 110 Q HA 0.647 4.987 4.340 0.001 0.000 0.269 110 Q C -1.696 174.372 176.000 0.113 0.000 1.061 110 Q CA -0.931 54.976 55.803 0.173 0.000 0.816 110 Q CB 2.673 31.472 28.738 0.102 0.000 1.325 110 Q HN 0.498 nan 8.270 nan 0.000 0.446 111 I N 4.481 125.079 120.570 0.047 0.000 2.312 111 I HA 0.090 4.261 4.170 0.001 0.000 0.291 111 I C 0.912 176.968 176.117 -0.101 0.000 1.031 111 I CA -0.367 60.884 61.300 -0.082 0.000 1.293 111 I CB 0.628 38.480 38.000 -0.247 0.000 1.403 111 I HN 0.867 nan 8.210 nan 0.000 0.484 112 L N 4.529 125.690 121.223 -0.103 0.000 2.249 112 L HA 0.091 4.432 4.340 0.001 0.000 0.207 112 L C 0.466 177.253 176.870 -0.138 0.000 1.090 112 L CA 0.719 55.499 54.840 -0.099 0.000 0.802 112 L CB -0.198 41.812 42.059 -0.082 0.000 0.947 112 L HN 0.614 nan 8.230 nan 0.000 0.453 113 N N -0.921 117.666 118.700 -0.189 0.000 2.537 113 N HA 0.101 4.842 4.740 0.001 0.000 0.281 113 N C -0.326 175.008 175.510 -0.293 0.000 1.097 113 N CA -0.038 52.894 53.050 -0.197 0.000 0.964 113 N CB 1.524 39.939 38.487 -0.121 0.000 1.588 113 N HN -0.060 nan 8.380 nan 0.000 0.511 114 S N 0.425 115.835 115.700 -0.484 0.000 2.855 114 S HA 0.113 4.584 4.470 0.001 0.000 0.249 114 S C 1.023 175.372 174.600 -0.418 0.000 1.033 114 S CA 0.238 57.853 58.200 -0.974 0.000 1.038 114 S CB -0.409 61.580 63.200 -2.018 0.000 0.960 114 S HN 0.427 nan 8.310 nan 0.000 0.548 115 S N 2.589 118.195 115.700 -0.157 0.000 2.414 115 S HA -0.087 4.384 4.470 0.001 0.000 0.227 115 S C 1.636 176.280 174.600 0.073 0.000 1.022 115 S CA 0.582 58.759 58.200 -0.038 0.000 0.958 115 S CB -0.664 62.518 63.200 -0.030 0.000 0.797 115 S HN 0.718 nan 8.310 nan 0.000 0.493 116 E N 1.596 121.885 120.200 0.148 0.000 2.409 116 E HA 0.280 4.630 4.350 0.001 0.000 0.198 116 E C 1.445 178.185 176.600 0.235 0.000 1.024 116 E CA 0.573 57.089 56.400 0.193 0.000 0.861 116 E CB -0.401 29.441 29.700 0.237 0.000 0.788 116 E HN 0.678 nan 8.360 nan 0.000 0.521 117 G N 1.832 110.819 108.800 0.311 0.000 2.145 117 G HA2 -0.221 3.740 3.960 0.001 0.000 0.203 117 G HA3 -0.221 3.740 3.960 0.001 0.000 0.203 117 G C -0.094 174.972 174.900 0.276 0.000 1.096 117 G CA 0.013 45.285 45.100 0.287 0.000 1.282 117 G HN 0.147 nan 8.290 nan 0.000 0.474 118 D N 0.276 120.749 120.400 0.122 0.000 2.347 118 D HA 0.138 4.778 4.640 0.001 0.000 0.213 118 D C -0.168 175.754 176.300 -0.630 0.000 0.985 118 D CA 0.719 54.567 54.000 -0.254 0.000 0.879 118 D CB 0.348 41.001 40.800 -0.244 0.000 0.919 118 D HN 0.281 nan 8.370 nan 0.000 0.526 119 W N 0.586 121.849 121.300 -0.061 0.000 2.619 119 W HA 0.301 4.961 4.660 -0.001 0.000 0.327 119 W C -0.521 176.201 176.519 0.339 0.000 1.027 119 W CA -1.015 56.338 57.345 0.013 0.000 1.233 119 W CB 0.916 30.425 29.460 0.082 0.000 1.370 119 W HN -0.224 nan 8.180 nan 0.000 0.453 120 W N 1.586 122.971 121.300 0.142 0.000 2.639 120 W HA 0.406 5.067 4.660 0.001 0.000 0.347 120 W C -0.084 176.287 176.519 -0.247 0.000 1.067 120 W CA -1.945 55.373 57.345 -0.045 0.000 1.218 120 W CB 0.976 30.314 29.460 -0.203 0.000 1.393 120 W HN 0.221 nan 8.180 nan 0.000 0.557 121 E N 1.547 121.621 120.200 -0.210 0.000 2.194 121 E HA 0.552 4.903 4.350 0.001 0.000 0.284 121 E C -0.832 175.647 176.600 -0.202 0.000 1.035 121 E CA 0.006 56.117 56.400 -0.482 0.000 0.836 121 E CB 0.577 29.982 29.700 -0.491 0.000 1.070 121 E HN 0.437 nan 8.360 nan 0.000 0.401 122 A N 4.679 127.405 122.820 -0.156 0.000 2.566 122 A HA 0.749 5.070 4.320 0.001 0.000 0.292 122 A C -1.164 176.433 177.584 0.022 0.000 1.112 122 A CA -0.889 51.103 52.037 -0.074 0.000 0.707 122 A CB 1.551 20.450 19.000 -0.167 0.000 1.302 122 A HN 0.610 nan 8.150 nan 0.000 0.409 123 R N 0.773 121.346 120.500 0.122 0.000 2.534 123 R HA 0.545 4.886 4.340 0.001 0.000 0.301 123 R C -0.654 175.825 176.300 0.298 0.000 0.961 123 R CA -0.157 56.044 56.100 0.169 0.000 0.871 123 R CB 1.664 32.022 30.300 0.096 0.000 1.170 123 R HN 0.795 nan 8.270 nan 0.000 0.446 124 S N 4.050 119.930 115.700 0.300 0.000 2.531 124 S HA 0.145 4.616 4.470 0.001 0.000 0.279 124 S C 1.235 175.851 174.600 0.027 0.000 1.305 124 S CA -0.501 57.809 58.200 0.182 0.000 1.058 124 S CB 0.528 63.851 63.200 0.205 0.000 0.899 124 S HN 0.684 nan 8.310 nan 0.000 0.493 125 L N 4.366 125.530 121.223 -0.098 0.000 2.599 125 L HA 0.063 4.404 4.340 0.001 0.000 0.230 125 L C 1.681 178.525 176.870 -0.044 0.000 1.141 125 L CA 0.453 55.258 54.840 -0.059 0.000 0.877 125 L CB -0.327 41.681 42.059 -0.086 0.000 1.009 125 L HN 0.663 nan 8.230 nan 0.000 0.447 126 T N -2.293 112.236 114.554 -0.042 0.000 3.022 126 T HA 0.006 4.357 4.350 0.001 0.000 0.250 126 T C 1.512 176.235 174.700 0.038 0.000 1.060 126 T CA 1.169 63.274 62.100 0.008 0.000 1.013 126 T CB 0.276 69.174 68.868 0.049 0.000 0.982 126 T HN 0.476 nan 8.240 nan 0.000 0.508 127 T N -2.921 111.662 114.554 0.048 0.000 3.207 127 T HA 0.384 4.735 4.350 0.001 0.000 0.277 127 T C 1.748 176.484 174.700 0.059 0.000 0.865 127 T CA 0.835 62.970 62.100 0.058 0.000 0.857 127 T CB -0.104 68.811 68.868 0.078 0.000 1.240 127 T HN 0.344 nan 8.240 nan 0.000 0.618 128 G N 1.850 110.688 108.800 0.064 0.000 2.189 128 G HA2 -0.312 3.649 3.960 0.001 0.000 0.267 128 G HA3 -0.312 3.649 3.960 0.001 0.000 0.267 128 G C -0.117 174.830 174.900 0.078 0.000 0.975 128 G CA 0.558 45.696 45.100 0.064 0.000 0.644 128 G HN 0.986 nan 8.290 nan 0.000 0.537 129 E N 1.140 121.398 120.200 0.096 0.000 2.376 129 E HA 0.375 4.726 4.350 0.001 0.000 0.266 129 E C 0.279 176.950 176.600 0.117 0.000 1.009 129 E CA 0.270 56.731 56.400 0.101 0.000 0.902 129 E CB 0.275 30.044 29.700 0.116 0.000 0.972 129 E HN 0.182 nan 8.360 nan 0.000 0.439 130 T N 2.468 117.075 114.554 0.088 0.000 2.918 130 T HA 0.690 5.041 4.350 0.001 0.000 0.283 130 T C -0.149 174.597 174.700 0.076 0.000 1.001 130 T CA 0.123 62.266 62.100 0.071 0.000 1.041 130 T CB 1.490 70.379 68.868 0.035 0.000 1.028 130 T HN 0.713 nan 8.240 nan 0.000 0.511 131 G N 0.490 109.314 108.800 0.041 0.000 2.340 131 G HA2 0.378 4.339 3.960 0.001 0.000 0.298 131 G HA3 0.378 4.339 3.960 0.001 0.000 0.298 131 G C -1.964 172.954 174.900 0.030 0.000 1.498 131 G CA -0.993 44.153 45.100 0.077 0.000 0.847 131 G HN 0.537 nan 8.290 nan 0.000 0.594 132 Y N -0.339 120.041 120.300 0.132 0.000 2.379 132 Y HA 0.576 5.127 4.550 0.002 0.000 0.337 132 Y C 1.325 177.358 175.900 0.222 0.000 1.238 132 Y CA 0.664 58.870 58.100 0.178 0.000 1.405 132 Y CB 1.074 39.654 38.460 0.200 0.000 1.310 132 Y HN 0.635 nan 8.280 nan 0.000 0.569 133 I N -0.273 120.470 120.570 0.288 0.000 2.894 133 I HA 0.572 4.743 4.170 0.001 0.000 0.302 133 I C -3.137 172.847 176.117 -0.221 0.000 1.188 133 I CA -3.161 58.196 61.300 0.094 0.000 1.014 133 I CB 2.508 40.390 38.000 -0.197 0.000 1.242 133 I HN 0.192 nan 8.210 nan 0.000 0.430 134 P HA 0.192 nan 4.420 nan 0.000 0.281 134 P C 0.633 177.399 177.300 -0.891 0.000 1.286 134 P CA -0.331 62.034 63.100 -1.225 0.000 0.772 134 P CB 1.334 32.061 31.700 -1.622 0.000 0.862 135 S N 3.242 118.286 115.700 -1.094 0.000 2.387 135 S HA -0.237 4.234 4.470 0.001 0.000 0.230 135 S C 1.375 175.564 174.600 -0.684 0.000 1.035 135 S CA 1.389 58.809 58.200 -1.300 0.000 1.014 135 S CB -1.117 60.859 63.200 -2.041 0.000 0.836 135 S HN 0.535 nan 8.310 nan 0.000 0.466 136 N N -0.099 118.336 118.700 -0.442 0.000 2.515 136 N HA -0.077 4.664 4.740 0.001 0.000 0.191 136 N C 0.222 175.808 175.510 0.127 0.000 1.182 136 N CA 0.403 53.368 53.050 -0.140 0.000 0.879 136 N CB -0.456 37.967 38.487 -0.108 0.000 0.984 136 N HN 0.482 nan 8.380 nan 0.000 0.453 137 Y N 0.929 121.131 120.300 -0.163 0.000 2.485 137 Y HA 0.230 4.781 4.550 0.001 0.000 0.260 137 Y C 0.810 176.705 175.900 -0.008 0.000 1.173 137 Y CA -0.733 57.429 58.100 0.104 0.000 1.252 137 Y CB 0.400 38.949 38.460 0.148 0.000 1.123 137 Y HN 0.006 nan 8.280 nan 0.000 0.524 138 V N -2.361 117.573 119.914 0.034 0.000 2.971 138 V HA 1.004 5.125 4.120 0.001 0.000 0.309 138 V C -0.749 175.444 176.094 0.164 0.000 1.130 138 V CA -1.343 60.988 62.300 0.052 0.000 0.964 138 V CB 1.379 33.197 31.823 -0.009 0.000 1.029 138 V HN -0.060 nan 8.190 nan 0.000 0.427 139 A N 4.024 126.956 122.820 0.186 0.000 2.454 139 A HA 1.056 5.377 4.320 0.001 0.000 0.302 139 A C -3.085 174.477 177.584 -0.036 0.000 1.079 139 A CA -2.139 49.975 52.037 0.128 0.000 0.731 139 A CB 1.874 20.854 19.000 -0.034 0.000 1.299 139 A HN 0.742 nan 8.150 nan 0.000 0.413 140 P HA 0.107 nan 4.420 nan 0.000 0.269 140 P C 1.022 178.116 177.300 -0.343 0.000 1.217 140 P CA -0.156 62.528 63.100 -0.693 0.000 0.783 140 P CB 0.487 31.869 31.700 -0.530 0.000 0.898 141 V N 1.300 121.031 119.914 -0.304 0.000 2.594 141 V HA -0.209 3.912 4.120 0.001 0.000 0.253 141 V C 1.927 177.934 176.094 -0.146 0.000 1.069 141 V CA 2.315 64.510 62.300 -0.175 0.000 1.082 141 V CB -1.254 30.489 31.823 -0.132 0.000 0.680 141 V HN 0.702 nan 8.190 nan 0.000 0.469 142 D N 0.037 120.345 120.400 -0.154 0.000 2.120 142 D HA -0.104 4.537 4.640 0.001 0.000 0.202 142 D C 1.204 177.430 176.300 -0.124 0.000 0.972 142 D CA 0.741 54.674 54.000 -0.111 0.000 0.837 142 D CB -0.366 40.381 40.800 -0.089 0.000 0.989 142 D HN 0.381 nan 8.370 nan 0.000 0.469 143 S N 0.756 116.363 115.700 -0.155 0.000 2.890 143 S HA -0.124 4.347 4.470 0.001 0.000 0.349 143 S C 1.522 175.966 174.600 -0.260 0.000 1.211 143 S CA 0.400 58.488 58.200 -0.187 0.000 0.988 143 S CB 0.150 63.239 63.200 -0.185 0.000 0.666 143 S HN 0.428 nan 8.310 nan 0.000 0.472 144 I N 1.612 121.970 120.570 -0.354 0.000 3.419 144 I HA 0.002 4.173 4.170 0.001 0.000 0.286 144 I C 1.246 176.916 176.117 -0.746 0.000 1.268 144 I CA 0.900 61.857 61.300 -0.571 0.000 1.414 144 I CB -0.948 36.670 38.000 -0.636 0.000 1.074 144 I HN 0.555 nan 8.210 nan 0.000 0.457 145 Q N 1.978 121.457 119.800 -0.535 0.000 2.435 145 Q HA 0.220 4.561 4.340 0.001 0.000 0.207 145 Q C 2.103 177.949 176.000 -0.257 0.000 0.956 145 Q CA 1.316 56.916 55.803 -0.337 0.000 0.917 145 Q CB -0.174 28.461 28.738 -0.171 0.000 0.997 145 Q HN 0.686 nan 8.270 nan 0.000 0.497 146 A N 0.168 122.808 122.820 -0.301 0.000 2.220 146 A HA 0.037 4.358 4.320 0.001 0.000 0.211 146 A C 0.237 177.629 177.584 -0.321 0.000 1.176 146 A CA -0.076 51.799 52.037 -0.270 0.000 0.834 146 A CB 0.342 19.213 19.000 -0.214 0.000 0.868 146 A HN 0.053 nan 8.150 nan 0.000 0.488 147 E N 0.945 120.862 120.200 -0.471 0.000 2.289 147 E HA 0.083 4.433 4.350 0.001 0.000 0.278 147 E C 0.383 176.622 176.600 -0.601 0.000 1.032 147 E CA 0.074 56.080 56.400 -0.657 0.000 0.854 147 E CB 0.617 29.549 29.700 -1.281 0.000 1.046 147 E HN 0.709 nan 8.360 nan 0.000 0.409 148 E N 3.021 122.977 120.200 -0.406 0.000 2.409 148 E HA -0.139 4.212 4.350 0.001 0.000 0.198 148 E C 0.899 177.429 176.600 -0.116 0.000 1.024 148 E CA 0.694 56.952 56.400 -0.236 0.000 0.861 148 E CB -0.225 29.415 29.700 -0.100 0.000 0.788 148 E HN 0.728 nan 8.360 nan 0.000 0.521 149 W N -0.405 120.922 121.300 0.046 0.000 3.278 149 W HA 0.272 4.933 4.660 0.002 0.000 0.308 149 W C -0.451 176.221 176.519 0.255 0.000 1.253 149 W CA -0.945 56.438 57.345 0.062 0.000 1.759 149 W CB -0.405 28.990 29.460 -0.107 0.000 1.093 149 W HN -0.130 nan 8.180 nan 0.000 0.648 150 Y N 1.769 122.004 120.300 -0.108 0.000 2.404 150 Y HA 0.302 4.853 4.550 0.001 0.000 0.344 150 Y C -0.590 175.370 175.900 0.101 0.000 0.970 150 Y CA -1.407 56.690 58.100 -0.004 0.000 1.180 150 Y CB 0.231 38.451 38.460 -0.401 0.000 1.138 150 Y HN -0.148 nan 8.280 nan 0.000 0.510 151 F N 4.660 124.307 119.950 -0.505 0.000 2.837 151 F HA 0.342 4.870 4.527 0.001 0.000 0.298 151 F C 1.390 176.913 175.800 -0.463 0.000 1.161 151 F CA -0.232 57.554 58.000 -0.357 0.000 1.353 151 F CB -0.051 38.846 39.000 -0.171 0.000 0.951 151 F HN 0.849 nan 8.300 nan 0.000 0.508 152 G N 1.512 109.827 108.800 -0.808 0.000 2.698 152 G HA2 -0.410 3.551 3.960 0.001 0.000 0.337 152 G HA3 -0.410 3.551 3.960 0.001 0.000 0.337 152 G C 1.157 175.987 174.900 -0.117 0.000 1.286 152 G CA 0.592 45.466 45.100 -0.377 0.000 1.000 152 G HN 0.412 nan 8.290 nan 0.000 0.547 153 K N 0.311 120.707 120.400 -0.006 0.000 2.520 153 K HA 0.371 4.691 4.320 0.001 0.000 0.205 153 K C 0.566 177.176 176.600 0.016 0.000 1.035 153 K CA -0.502 55.797 56.287 0.020 0.000 1.188 153 K CB 0.121 32.641 32.500 0.033 0.000 0.894 153 K HN 0.294 nan 8.250 nan 0.000 0.497 154 L N 1.536 122.770 121.223 0.019 0.000 2.499 154 L HA 0.083 4.424 4.340 0.001 0.000 0.273 154 L C 0.544 177.423 176.870 0.015 0.000 1.195 154 L CA 0.489 55.351 54.840 0.037 0.000 0.882 154 L CB 0.307 42.417 42.059 0.085 0.000 1.133 154 L HN 0.179 nan 8.230 nan 0.000 0.483 155 G N 4.144 112.948 108.800 0.007 0.000 2.537 155 G HA2 0.221 4.182 3.960 0.001 0.000 0.273 155 G HA3 0.221 4.182 3.960 0.001 0.000 0.273 155 G C 0.670 175.554 174.900 -0.026 0.000 1.189 155 G CA -0.238 44.853 45.100 -0.014 0.000 0.881 155 G HN 0.892 nan 8.290 nan 0.000 0.535 156 R N 0.206 120.664 120.500 -0.069 0.000 2.171 156 R HA -0.176 4.165 4.340 0.001 0.000 0.232 156 R C 2.545 178.829 176.300 -0.026 0.000 1.116 156 R CA 2.352 58.382 56.100 -0.118 0.000 0.901 156 R CB -0.352 29.823 30.300 -0.208 0.000 0.850 156 R HN 0.598 nan 8.270 nan 0.000 0.431 157 K N -0.144 120.243 120.400 -0.022 0.000 2.127 157 K HA -0.192 4.128 4.320 0.001 0.000 0.208 157 K C 1.791 178.401 176.600 0.017 0.000 1.047 157 K CA 1.836 58.127 56.287 0.006 0.000 0.927 157 K CB -0.162 32.338 32.500 -0.000 0.000 0.716 157 K HN 0.408 nan 8.250 nan 0.000 0.450 158 D N 0.280 120.687 120.400 0.011 0.000 2.123 158 D HA -0.091 4.550 4.640 0.001 0.000 0.200 158 D C 1.889 178.193 176.300 0.008 0.000 0.976 158 D CA 1.170 55.180 54.000 0.016 0.000 0.831 158 D CB -0.023 40.791 40.800 0.022 0.000 0.974 158 D HN 0.211 nan 8.370 nan 0.000 0.469 159 A N 1.314 124.135 122.820 0.003 0.000 1.930 159 A HA -0.166 4.155 4.320 0.001 0.000 0.217 159 A C 2.045 179.631 177.584 0.003 0.000 1.175 159 A CA 1.112 53.133 52.037 -0.027 0.000 0.627 159 A CB -0.318 18.693 19.000 0.017 0.000 0.815 159 A HN 0.158 nan 8.150 nan 0.000 0.443 160 E N -0.330 119.904 120.200 0.057 0.000 2.072 160 E HA -0.163 4.188 4.350 0.001 0.000 0.191 160 E C 2.292 178.910 176.600 0.030 0.000 0.985 160 E CA 0.936 57.373 56.400 0.061 0.000 0.801 160 E CB -0.210 29.548 29.700 0.095 0.000 0.750 160 E HN 0.533 nan 8.360 nan 0.000 0.452 161 R N 0.655 121.172 120.500 0.028 0.000 2.092 161 R HA -0.104 4.237 4.340 0.001 0.000 0.231 161 R C 2.508 178.821 176.300 0.021 0.000 1.119 161 R CA 0.884 57.001 56.100 0.028 0.000 0.970 161 R CB -0.121 30.196 30.300 0.028 0.000 0.864 161 R HN 0.169 nan 8.270 nan 0.000 0.440 162 Q N 0.919 120.720 119.800 0.002 0.000 2.046 162 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 162 Q C 2.147 178.129 176.000 -0.031 0.000 0.975 162 Q CA 1.428 57.224 55.803 -0.012 0.000 0.836 162 Q CB 0.024 28.733 28.738 -0.049 0.000 0.896 162 Q HN 0.355 nan 8.270 nan 0.000 0.428 163 L N 0.319 121.508 121.223 -0.056 0.000 2.156 163 L HA -0.112 4.229 4.340 0.001 0.000 0.208 163 L C 2.270 179.131 176.870 -0.015 0.000 1.095 163 L CA 0.484 55.291 54.840 -0.056 0.000 0.770 163 L CB -0.256 41.756 42.059 -0.079 0.000 0.914 163 L HN 0.182 nan 8.230 nan 0.000 0.439 164 L N -0.518 120.709 121.223 0.007 0.000 2.622 164 L HA 0.002 4.343 4.340 0.001 0.000 0.233 164 L C 0.907 177.814 176.870 0.061 0.000 1.156 164 L CA -0.226 54.635 54.840 0.036 0.000 0.866 164 L CB -0.399 41.689 42.059 0.049 0.000 0.980 164 L HN 0.133 nan 8.230 nan 0.000 0.448 165 S N 0.471 116.204 115.700 0.055 0.000 2.552 165 S HA -0.029 4.442 4.470 0.001 0.000 0.289 165 S C -0.050 174.620 174.600 0.117 0.000 1.304 165 S CA -0.390 57.864 58.200 0.090 0.000 1.063 165 S CB 0.106 63.348 63.200 0.070 0.000 0.848 165 S HN 0.126 nan 8.310 nan 0.000 0.499 166 F N 2.915 122.875 119.950 0.017 0.000 2.590 166 F HA 0.380 4.907 4.527 0.001 0.000 0.389 166 F C 1.360 177.168 175.800 0.014 0.000 1.049 166 F CA 1.464 59.473 58.000 0.016 0.000 1.199 166 F CB -0.334 38.675 39.000 0.015 0.000 1.058 166 F HN 0.772 nan 8.300 nan 0.000 0.556 167 G N 3.861 112.359 108.800 -0.503 0.000 2.436 167 G HA2 -0.266 3.695 3.960 0.001 0.000 0.204 167 G HA3 -0.266 3.695 3.960 0.001 0.000 0.204 167 G C -0.004 174.786 174.900 -0.183 0.000 1.026 167 G CA -0.319 44.572 45.100 -0.347 0.000 0.658 167 G HN 0.637 nan 8.290 nan 0.000 0.499 168 N N 3.668 122.306 118.700 -0.104 0.000 2.452 168 N HA 0.389 5.130 4.740 0.001 0.000 0.266 168 N C -1.836 173.635 175.510 -0.065 0.000 1.209 168 N CA -0.466 52.548 53.050 -0.059 0.000 0.929 168 N CB 1.260 39.729 38.487 -0.029 0.000 1.063 168 N HN 0.397 nan 8.380 nan 0.000 0.472 169 P HA 0.126 nan 4.420 nan 0.000 0.277 169 P C -0.112 177.180 177.300 -0.014 0.000 1.271 169 P CA -0.537 62.538 63.100 -0.042 0.000 0.795 169 P CB 1.176 32.856 31.700 -0.034 0.000 1.101 170 R N -0.301 120.194 120.500 -0.008 0.000 2.590 170 R HA 0.322 4.663 4.340 0.001 0.000 0.274 170 R C 1.005 177.315 176.300 0.017 0.000 1.061 170 R CA 1.043 57.151 56.100 0.012 0.000 1.081 170 R CB -0.672 29.646 30.300 0.030 0.000 0.984 170 R HN 0.848 nan 8.270 nan 0.000 0.448 171 G N 2.185 110.999 108.800 0.023 0.000 2.176 171 G HA2 -0.238 3.723 3.960 0.001 0.000 0.232 171 G HA3 -0.238 3.723 3.960 0.001 0.000 0.232 171 G C 0.077 175.050 174.900 0.122 0.000 0.986 171 G CA 0.220 45.342 45.100 0.037 0.000 0.643 171 G HN 0.655 nan 8.290 nan 0.000 0.522 172 T N 1.561 116.173 114.554 0.097 0.000 2.870 172 T HA 0.547 4.898 4.350 0.001 0.000 0.300 172 T C -0.065 174.736 174.700 0.168 0.000 0.989 172 T CA 1.017 63.187 62.100 0.116 0.000 1.139 172 T CB 0.356 69.236 68.868 0.020 0.000 0.920 172 T HN 1.062 nan 8.240 nan 0.000 0.537 173 F N 3.093 123.011 119.950 -0.053 0.000 2.692 173 F HA 0.864 5.392 4.527 0.002 0.000 0.320 173 F C -1.732 174.036 175.800 -0.053 0.000 1.123 173 F CA -1.889 56.067 58.000 -0.073 0.000 0.961 173 F CB 0.936 39.887 39.000 -0.082 0.000 1.383 173 F HN 0.494 nan 8.300 nan 0.000 0.483 174 L N -0.260 120.885 121.223 -0.129 0.000 2.838 174 L HA 0.781 5.122 4.340 0.001 0.000 0.266 174 L C -1.969 174.980 176.870 0.131 0.000 1.040 174 L CA -1.045 53.689 54.840 -0.175 0.000 0.906 174 L CB 2.119 43.820 42.059 -0.598 0.000 1.501 174 L HN 0.749 nan 8.230 nan 0.000 0.407 175 I N 1.222 121.961 120.570 0.283 0.000 2.499 175 I HA 0.656 4.827 4.170 0.001 0.000 0.288 175 I C -0.488 175.749 176.117 0.199 0.000 1.048 175 I CA -0.558 60.936 61.300 0.324 0.000 1.062 175 I CB 1.856 40.179 38.000 0.539 0.000 1.238 175 I HN 0.879 nan 8.210 nan 0.000 0.426 176 R N 4.121 124.724 120.500 0.172 0.000 3.018 176 R HA 0.651 4.992 4.340 0.001 0.000 0.243 176 R C -0.908 175.551 176.300 0.265 0.000 1.315 176 R CA -0.956 55.199 56.100 0.092 0.000 1.039 176 R CB 1.326 31.652 30.300 0.044 0.000 1.315 176 R HN 0.387 nan 8.270 nan 0.000 0.492 177 E N 0.874 121.177 120.200 0.171 0.000 2.313 177 E HA 0.108 4.459 4.350 0.001 0.000 0.272 177 E C -0.688 175.947 176.600 0.059 0.000 1.038 177 E CA -0.400 56.078 56.400 0.129 0.000 0.863 177 E CB 1.587 31.327 29.700 0.067 0.000 1.060 177 E HN 0.434 nan 8.360 nan 0.000 0.402 178 S N 1.570 117.277 115.700 0.011 0.000 2.549 178 S HA -0.010 4.461 4.470 0.001 0.000 0.279 178 S C 0.582 175.172 174.600 -0.017 0.000 1.321 178 S CA -0.150 58.053 58.200 0.004 0.000 1.054 178 S CB 0.483 63.680 63.200 -0.006 0.000 0.899 178 S HN 0.466 nan 8.310 nan 0.000 0.497 179 E N 2.045 122.231 120.200 -0.024 0.000 2.489 179 E HA 0.022 4.373 4.350 0.001 0.000 0.193 179 E C 1.217 177.800 176.600 -0.028 0.000 1.057 179 E CA 0.647 57.030 56.400 -0.029 0.000 0.866 179 E CB 0.272 29.946 29.700 -0.043 0.000 0.916 179 E HN 0.894 nan 8.360 nan 0.000 0.500 180 T N -3.580 110.959 114.554 -0.025 0.000 3.028 180 T HA 0.077 4.428 4.350 0.001 0.000 0.250 180 T C 1.051 175.741 174.700 -0.018 0.000 0.979 180 T CA -0.123 61.964 62.100 -0.021 0.000 1.004 180 T CB 0.490 69.346 68.868 -0.020 0.000 1.120 180 T HN -0.193 nan 8.240 nan 0.000 0.482 181 T N 2.668 117.210 114.554 -0.021 0.000 2.929 181 T HA 0.540 4.891 4.350 0.001 0.000 0.284 181 T C -0.790 173.887 174.700 -0.038 0.000 1.014 181 T CA -0.729 61.357 62.100 -0.023 0.000 1.051 181 T CB 1.630 70.487 68.868 -0.019 0.000 1.028 181 T HN 0.238 nan 8.240 nan 0.000 0.485 182 K N 1.295 121.675 120.400 -0.033 0.000 2.248 182 K HA 0.508 4.829 4.320 0.001 0.000 0.281 182 K C 1.192 177.757 176.600 -0.058 0.000 1.054 182 K CA -0.253 56.011 56.287 -0.039 0.000 0.903 182 K CB 0.863 33.352 32.500 -0.020 0.000 1.077 182 K HN 0.877 nan 8.250 nan 0.000 0.474 183 G N 1.449 110.189 108.800 -0.101 0.000 2.184 183 G HA2 -0.320 3.641 3.960 0.001 0.000 0.264 183 G HA3 -0.320 3.641 3.960 0.001 0.000 0.264 183 G C 0.234 174.999 174.900 -0.225 0.000 0.975 183 G CA 0.221 45.240 45.100 -0.136 0.000 0.642 183 G HN 0.810 nan 8.290 nan 0.000 0.536 184 A N -0.954 121.743 122.820 -0.205 0.000 2.256 184 A HA 0.918 5.239 4.320 0.001 0.000 0.318 184 A C -0.355 177.063 177.584 -0.277 0.000 1.103 184 A CA -0.461 51.494 52.037 -0.137 0.000 0.860 184 A CB 0.944 19.926 19.000 -0.032 0.000 1.182 184 A HN 0.700 nan 8.150 nan 0.000 0.501 185 Y N -1.008 119.366 120.300 0.124 0.000 2.662 185 Y HA 0.658 5.209 4.550 0.001 0.000 0.335 185 Y C 0.544 176.507 175.900 0.105 0.000 1.066 185 Y CA -0.504 57.678 58.100 0.136 0.000 1.116 185 Y CB 2.105 40.670 38.460 0.175 0.000 1.308 185 Y HN 0.570 nan 8.280 nan 0.000 0.502 186 S N 1.000 116.885 115.700 0.309 0.000 2.536 186 S HA 0.600 5.071 4.470 0.001 0.000 0.287 186 S C -2.006 172.724 174.600 0.216 0.000 1.101 186 S CA -0.531 57.798 58.200 0.216 0.000 0.950 186 S CB 1.498 64.798 63.200 0.167 0.000 1.056 186 S HN 0.441 nan 8.310 nan 0.000 0.481 187 L N 3.083 124.423 121.223 0.195 0.000 2.305 187 L HA 0.689 5.029 4.340 0.001 0.000 0.284 187 L C -0.746 176.225 176.870 0.169 0.000 1.013 187 L CA 0.159 55.095 54.840 0.161 0.000 0.819 187 L CB 1.424 43.524 42.059 0.068 0.000 1.227 187 L HN 0.558 nan 8.230 nan 0.000 0.417 188 S N 6.056 121.826 115.700 0.118 0.000 2.472 188 S HA 0.799 5.270 4.470 0.001 0.000 0.303 188 S C -0.578 174.002 174.600 -0.033 0.000 1.099 188 S CA -0.423 57.749 58.200 -0.046 0.000 1.077 188 S CB 1.156 64.340 63.200 -0.026 0.000 1.031 188 S HN 0.511 nan 8.310 nan 0.000 0.487 189 I N 1.913 122.413 120.570 -0.116 0.000 2.619 189 I HA 0.479 4.650 4.170 0.001 0.000 0.292 189 I C -0.323 175.716 176.117 -0.129 0.000 1.100 189 I CA -1.044 60.229 61.300 -0.046 0.000 1.043 189 I CB 1.986 39.998 38.000 0.020 0.000 1.239 189 I HN 0.426 nan 8.210 nan 0.000 0.420 190 R N 3.402 123.855 120.500 -0.078 0.000 2.316 190 R HA 0.389 4.730 4.340 0.001 0.000 0.314 190 R C -1.286 174.953 176.300 -0.102 0.000 1.069 190 R CA 0.449 56.491 56.100 -0.096 0.000 0.959 190 R CB 0.488 30.765 30.300 -0.038 0.000 0.987 190 R HN 0.679 nan 8.270 nan 0.000 0.446 191 D N 2.500 122.771 120.400 -0.214 0.000 2.559 191 D HA 0.423 5.064 4.640 0.001 0.000 0.250 191 D C -1.977 174.263 176.300 -0.101 0.000 1.135 191 D CA -0.591 53.311 54.000 -0.163 0.000 0.955 191 D CB 0.772 41.425 40.800 -0.245 0.000 1.442 191 D HN 0.523 nan 8.370 nan 0.000 0.471 192 W N 2.201 123.444 121.300 -0.093 0.000 2.683 192 W HA 0.455 5.115 4.660 0.001 0.000 0.329 192 W C -1.533 175.040 176.519 0.090 0.000 1.037 192 W CA -0.505 56.852 57.345 0.019 0.000 1.232 192 W CB 1.249 30.718 29.460 0.015 0.000 1.390 192 W HN 0.106 nan 8.180 nan 0.000 0.465 193 D N 3.683 123.611 120.400 -0.787 0.000 2.340 193 D HA 0.055 4.696 4.640 0.001 0.000 0.240 193 D C 0.232 175.667 176.300 -1.443 0.000 1.001 193 D CA -0.119 53.433 54.000 -0.747 0.000 0.888 193 D CB 2.355 43.006 40.800 -0.249 0.000 1.310 193 D HN 0.594 nan 8.370 nan 0.000 0.474 194 D N 1.979 121.815 120.400 -0.939 0.000 2.234 194 D HA -0.044 4.597 4.640 0.001 0.000 0.205 194 D C 1.730 177.832 176.300 -0.330 0.000 0.962 194 D CA 0.837 54.457 54.000 -0.633 0.000 0.855 194 D CB 0.475 41.171 40.800 -0.173 0.000 0.951 194 D HN 0.459 nan 8.370 nan 0.000 0.500 195 M N 0.095 119.521 119.600 -0.291 0.000 2.257 195 M HA 0.035 4.516 4.480 0.001 0.000 0.260 195 M C 0.985 177.156 176.300 -0.215 0.000 1.102 195 M CA 0.772 55.958 55.300 -0.190 0.000 1.169 195 M CB 0.139 32.646 32.600 -0.155 0.000 1.323 195 M HN -0.310 nan 8.290 nan 0.000 0.447 196 K N 0.899 121.120 120.400 -0.298 0.000 2.154 196 K HA 0.370 4.691 4.320 0.001 0.000 0.264 196 K C 0.341 176.776 176.600 -0.275 0.000 1.008 196 K CA -0.516 55.589 56.287 -0.304 0.000 0.937 196 K CB 0.823 33.021 32.500 -0.504 0.000 1.002 196 K HN 0.131 nan 8.250 nan 0.000 0.469 197 G N 0.803 109.522 108.800 -0.135 0.000 2.583 197 G HA2 -0.065 3.896 3.960 0.001 0.000 0.275 197 G HA3 -0.065 3.896 3.960 0.001 0.000 0.275 197 G C -0.487 174.455 174.900 0.069 0.000 1.342 197 G CA -0.372 44.722 45.100 -0.010 0.000 1.030 197 G HN 0.795 nan 8.290 nan 0.000 0.520 198 D N -0.711 119.818 120.400 0.215 0.000 2.488 198 D HA 0.224 4.865 4.640 0.001 0.000 0.238 198 D C 0.414 176.850 176.300 0.227 0.000 1.138 198 D CA 0.376 54.542 54.000 0.277 0.000 0.873 198 D CB 0.258 41.237 40.800 0.300 0.000 1.183 198 D HN 0.683 nan 8.370 nan 0.000 0.458 199 H N -0.620 118.459 119.070 0.016 0.000 2.902 199 H HA 0.470 5.027 4.556 0.001 0.000 0.297 199 H C -1.588 173.715 175.328 -0.042 0.000 1.406 199 H CA -1.066 54.972 56.048 -0.017 0.000 1.134 199 H CB -0.039 29.694 29.762 -0.049 0.000 1.833 199 H HN 0.227 nan 8.280 nan 0.000 0.527 200 V N 1.512 121.369 119.914 -0.094 0.000 2.427 200 V HA 0.351 4.472 4.120 0.001 0.000 0.286 200 V C 0.306 176.235 176.094 -0.275 0.000 1.034 200 V CA -0.675 61.480 62.300 -0.240 0.000 0.893 200 V CB 1.161 32.864 31.823 -0.200 0.000 0.982 200 V HN 0.530 nan 8.190 nan 0.000 0.452 201 K N 3.245 123.408 120.400 -0.395 0.000 2.156 201 K HA 0.579 4.900 4.320 0.001 0.000 0.254 201 K C -0.997 175.270 176.600 -0.556 0.000 0.950 201 K CA -0.813 55.252 56.287 -0.369 0.000 0.849 201 K CB 1.244 33.546 32.500 -0.330 0.000 1.100 201 K HN 0.714 nan 8.250 nan 0.000 0.434 202 H N 2.189 121.106 119.070 -0.255 0.000 2.589 202 H HA 0.217 4.774 4.556 0.002 0.000 0.335 202 H C -1.160 174.017 175.328 -0.252 0.000 1.019 202 H CA -0.503 55.458 56.048 -0.145 0.000 1.213 202 H CB 0.925 30.642 29.762 -0.076 0.000 1.472 202 H HN 0.487 nan 8.280 nan 0.000 0.508 203 Y N 1.370 121.700 120.300 0.049 0.000 2.341 203 Y HA 0.179 4.730 4.550 0.001 0.000 0.337 203 Y C 0.716 176.632 175.900 0.027 0.000 1.014 203 Y CA -0.634 57.469 58.100 0.005 0.000 1.111 203 Y CB 1.754 40.167 38.460 -0.078 0.000 1.194 203 Y HN 0.387 nan 8.280 nan 0.000 0.462 204 K N 4.363 124.860 120.400 0.161 0.000 2.276 204 K HA 0.448 4.769 4.320 0.001 0.000 0.283 204 K C -1.104 175.548 176.600 0.085 0.000 1.044 204 K CA -0.226 56.126 56.287 0.109 0.000 0.944 204 K CB 0.396 32.934 32.500 0.062 0.000 1.012 204 K HN 0.712 nan 8.250 nan 0.000 0.472 205 I N 5.681 126.314 120.570 0.105 0.000 2.337 205 I HA 0.234 4.405 4.170 0.001 0.000 0.285 205 I C -0.023 176.126 176.117 0.054 0.000 1.041 205 I CA -0.870 60.481 61.300 0.085 0.000 1.199 205 I CB 1.166 39.273 38.000 0.179 0.000 1.370 205 I HN 0.534 nan 8.210 nan 0.000 0.470 206 R N 4.358 124.734 120.500 -0.206 0.000 2.574 206 R HA 0.604 4.945 4.340 0.001 0.000 0.266 206 R C -0.417 175.726 176.300 -0.261 0.000 1.157 206 R CA -0.590 55.343 56.100 -0.278 0.000 1.187 206 R CB 0.450 30.466 30.300 -0.473 0.000 1.179 206 R HN 0.394 nan 8.270 nan 0.000 0.600 207 K N -0.298 120.023 120.400 -0.132 0.000 2.542 207 K HA 0.402 4.723 4.320 0.001 0.000 0.259 207 K C -1.737 174.883 176.600 0.035 0.000 0.932 207 K CA -0.341 55.898 56.287 -0.081 0.000 0.820 207 K CB 1.226 33.649 32.500 -0.128 0.000 1.345 207 K HN 0.411 nan 8.250 nan 0.000 0.432 208 L N 4.147 125.412 121.223 0.070 0.000 2.307 208 L HA 0.312 4.653 4.340 0.001 0.000 0.282 208 L C 0.661 177.527 176.870 -0.006 0.000 1.051 208 L CA -0.608 54.278 54.840 0.077 0.000 0.804 208 L CB 1.540 43.654 42.059 0.091 0.000 1.197 208 L HN 0.869 nan 8.230 nan 0.000 0.431 209 D N 1.274 121.677 120.400 0.006 0.000 2.149 209 D HA -0.176 4.465 4.640 0.001 0.000 0.198 209 D C 0.423 176.717 176.300 -0.010 0.000 0.990 209 D CA 1.465 55.462 54.000 -0.004 0.000 0.839 209 D CB 0.146 40.949 40.800 0.006 0.000 0.948 209 D HN 0.526 nan 8.370 nan 0.000 0.460 210 N N 0.012 118.707 118.700 -0.008 0.000 2.291 210 N HA 0.208 4.949 4.740 0.001 0.000 0.244 210 N C 0.536 176.038 175.510 -0.014 0.000 1.216 210 N CA -0.033 53.011 53.050 -0.009 0.000 0.879 210 N CB 2.003 40.486 38.487 -0.006 0.000 1.167 210 N HN 0.122 nan 8.380 nan 0.000 0.515 211 G N -0.884 107.906 108.800 -0.017 0.000 3.252 211 G HA2 0.671 4.631 3.960 0.001 0.000 0.181 211 G HA3 0.671 4.631 3.960 0.001 0.000 0.181 211 G C -0.256 174.631 174.900 -0.022 0.000 1.187 211 G CA -0.363 44.729 45.100 -0.014 0.000 0.886 211 G HN 0.099 nan 8.290 nan 0.000 0.615 212 G N -2.012 106.802 108.800 0.023 0.000 3.016 212 G HA2 0.566 4.527 3.960 0.001 0.000 0.270 212 G HA3 0.566 4.527 3.960 0.001 0.000 0.270 212 G C -1.487 173.472 174.900 0.098 0.000 1.352 212 G CA -0.775 44.349 45.100 0.040 0.000 1.060 212 G HN 0.378 nan 8.290 nan 0.000 0.538 213 Y N -0.429 120.042 120.300 0.285 0.000 2.307 213 Y HA 0.531 5.082 4.550 0.001 0.000 0.324 213 Y C 0.227 176.360 175.900 0.388 0.000 1.238 213 Y CA 0.213 58.469 58.100 0.261 0.000 1.280 213 Y CB 1.203 39.779 38.460 0.192 0.000 1.248 213 Y HN 0.660 nan 8.280 nan 0.000 0.508 214 Y N -1.246 119.256 120.300 0.336 0.000 2.713 214 Y HA 0.781 5.332 4.550 0.002 0.000 0.335 214 Y C -1.968 174.058 175.900 0.210 0.000 1.222 214 Y CA -1.956 56.307 58.100 0.273 0.000 1.061 214 Y CB 1.013 39.566 38.460 0.155 0.000 1.314 214 Y HN 0.379 nan 8.280 nan 0.000 0.453 215 I N 1.537 122.296 120.570 0.315 0.000 2.828 215 I HA 0.291 4.462 4.170 0.001 0.000 0.302 215 I C 1.078 177.359 176.117 0.274 0.000 1.101 215 I CA -0.493 60.910 61.300 0.173 0.000 1.031 215 I CB 2.543 40.572 38.000 0.049 0.000 1.231 215 I HN 1.082 nan 8.210 nan 0.000 0.427 216 T N 0.648 115.333 114.554 0.219 0.000 2.142 216 T HA -0.416 3.935 4.350 0.001 0.000 0.179 216 T C 1.538 176.348 174.700 0.183 0.000 1.682 216 T CA 3.073 65.290 62.100 0.196 0.000 0.955 216 T CB -1.905 67.053 68.868 0.150 0.000 0.784 216 T HN 0.769 nan 8.240 nan 0.000 0.441 217 T N 1.753 116.402 114.554 0.159 0.000 2.812 217 T HA -0.300 4.050 4.350 0.001 0.000 0.261 217 T C 1.537 176.290 174.700 0.089 0.000 1.031 217 T CA 2.436 64.611 62.100 0.125 0.000 1.158 217 T CB -0.624 68.338 68.868 0.157 0.000 0.836 217 T HN 0.789 nan 8.240 nan 0.000 0.488 218 R N -0.951 119.631 120.500 0.137 0.000 3.728 218 R HA -0.130 4.211 4.340 0.001 0.000 0.478 218 R C 0.351 176.611 176.300 -0.067 0.000 0.932 218 R CA 0.404 56.506 56.100 0.005 0.000 1.317 218 R CB -2.218 28.025 30.300 -0.094 0.000 1.987 218 R HN 0.563 nan 8.270 nan 0.000 0.509 219 A N 2.317 125.130 122.820 -0.011 0.000 2.492 219 A HA 0.241 4.562 4.320 0.001 0.000 0.254 219 A C 0.708 178.162 177.584 -0.216 0.000 1.091 219 A CA 0.261 52.193 52.037 -0.176 0.000 0.768 219 A CB 0.153 19.033 19.000 -0.200 0.000 1.028 219 A HN 0.314 nan 8.150 nan 0.000 0.498 220 Q N 1.274 120.856 119.800 -0.364 0.000 2.348 220 Q HA 0.818 5.159 4.340 0.001 0.000 0.271 220 Q C -1.613 174.107 176.000 -0.466 0.000 1.067 220 Q CA -0.636 55.046 55.803 -0.202 0.000 0.839 220 Q CB 1.749 30.481 28.738 -0.011 0.000 1.354 220 Q HN 0.477 nan 8.270 nan 0.000 0.447 221 F N 0.084 120.105 119.950 0.117 0.000 2.563 221 F HA 0.350 4.878 4.527 0.001 0.000 0.316 221 F C 1.061 176.971 175.800 0.182 0.000 1.076 221 F CA -1.038 57.020 58.000 0.098 0.000 0.921 221 F CB 1.793 40.835 39.000 0.070 0.000 1.209 221 F HN 0.590 nan 8.300 nan 0.000 0.462 222 E N 0.270 120.658 120.200 0.312 0.000 2.285 222 E HA 0.035 4.386 4.350 0.001 0.000 0.194 222 E C 0.006 176.825 176.600 0.366 0.000 0.997 222 E CA 0.780 57.338 56.400 0.264 0.000 0.845 222 E CB 0.309 30.102 29.700 0.155 0.000 0.782 222 E HN 0.538 nan 8.360 nan 0.000 0.491 223 T N 0.371 115.116 114.554 0.318 0.000 2.876 223 T HA 0.206 4.556 4.350 0.001 0.000 0.289 223 T C 0.632 175.353 174.700 0.035 0.000 1.014 223 T CA -0.576 61.640 62.100 0.193 0.000 0.986 223 T CB 1.864 70.803 68.868 0.118 0.000 1.021 223 T HN -0.123 nan 8.240 nan 0.000 0.458 224 L N 2.873 123.988 121.223 -0.180 0.000 2.291 224 L HA 0.046 4.387 4.340 0.001 0.000 0.214 224 L C 2.126 178.907 176.870 -0.147 0.000 1.120 224 L CA 1.799 56.454 54.840 -0.308 0.000 0.799 224 L CB -0.425 41.365 42.059 -0.448 0.000 0.925 224 L HN 0.615 nan 8.230 nan 0.000 0.446 225 Q N -1.387 118.426 119.800 0.023 0.000 2.187 225 Q HA -0.116 4.225 4.340 0.001 0.000 0.199 225 Q C 2.138 178.106 176.000 -0.052 0.000 0.957 225 Q CA 1.151 57.014 55.803 0.099 0.000 0.857 225 Q CB -0.113 28.727 28.738 0.170 0.000 0.929 225 Q HN 0.558 nan 8.270 nan 0.000 0.453 226 Q N 0.229 119.989 119.800 -0.067 0.000 2.046 226 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 226 Q C 2.135 177.882 176.000 -0.422 0.000 0.975 226 Q CA 1.069 56.816 55.803 -0.094 0.000 0.836 226 Q CB -0.239 28.547 28.738 0.080 0.000 0.896 226 Q HN 0.379 nan 8.270 nan 0.000 0.428 227 L N 0.586 121.405 121.223 -0.673 0.000 2.079 227 L HA -0.201 4.140 4.340 0.001 0.000 0.210 227 L C 2.150 178.683 176.870 -0.562 0.000 1.081 227 L CA 0.973 55.145 54.840 -1.112 0.000 0.752 227 L CB -0.079 41.611 42.059 -0.614 0.000 0.896 227 L HN 0.045 nan 8.230 nan 0.000 0.433 228 V N -0.624 119.016 119.914 -0.456 0.000 2.379 228 V HA -0.251 3.870 4.120 0.001 0.000 0.245 228 V C 2.419 178.328 176.094 -0.309 0.000 1.044 228 V CA 1.683 63.714 62.300 -0.449 0.000 1.036 228 V CB -0.484 30.926 31.823 -0.689 0.000 0.664 228 V HN 0.491 nan 8.190 nan 0.000 0.453 229 Q N 0.338 120.003 119.800 -0.225 0.000 2.061 229 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 229 Q C 2.109 178.009 176.000 -0.166 0.000 0.984 229 Q CA 2.466 58.184 55.803 -0.142 0.000 0.846 229 Q CB -0.663 28.032 28.738 -0.072 0.000 0.902 229 Q HN 0.813 nan 8.270 nan 0.000 0.421 230 H N -1.109 117.770 119.070 -0.318 0.000 2.252 230 H HA -0.210 4.347 4.556 0.001 0.000 0.292 230 H C 1.136 176.220 175.328 -0.407 0.000 1.082 230 H CA 2.513 58.342 56.048 -0.365 0.000 1.229 230 H CB -0.474 28.963 29.762 -0.541 0.000 1.353 230 H HN 0.418 nan 8.280 nan 0.000 0.488 231 Y N -0.471 119.705 120.300 -0.205 0.000 2.632 231 Y HA 0.040 4.591 4.550 0.001 0.000 0.301 231 Y C 2.522 178.224 175.900 -0.330 0.000 1.172 231 Y CA 0.650 58.586 58.100 -0.272 0.000 1.328 231 Y CB 0.045 38.337 38.460 -0.279 0.000 1.016 231 Y HN 0.189 nan 8.280 nan 0.000 0.529 232 S N -0.596 114.975 115.700 -0.214 0.000 2.458 232 S HA -0.071 4.400 4.470 0.001 0.000 0.223 232 S C 1.763 176.267 174.600 -0.161 0.000 1.019 232 S CA 0.536 58.616 58.200 -0.201 0.000 0.937 232 S CB 0.093 63.191 63.200 -0.169 0.000 0.788 232 S HN 0.539 nan 8.310 nan 0.000 0.511 233 E N 0.938 121.016 120.200 -0.203 0.000 2.076 233 E HA 0.010 4.361 4.350 0.001 0.000 0.190 233 E C 0.733 177.226 176.600 -0.179 0.000 0.979 233 E CA 0.550 56.838 56.400 -0.186 0.000 0.807 233 E CB 0.228 29.792 29.700 -0.226 0.000 0.761 233 E HN 0.435 nan 8.360 nan 0.000 0.454 234 R N -1.656 118.704 120.500 -0.233 0.000 2.594 234 R HA 0.543 4.884 4.340 0.001 0.000 0.265 234 R C 0.237 176.470 176.300 -0.111 0.000 1.070 234 R CA 0.030 56.033 56.100 -0.163 0.000 0.909 234 R CB 0.790 30.990 30.300 -0.168 0.000 1.243 234 R HN -0.054 nan 8.270 nan 0.000 0.455 235 A N 3.023 125.821 122.820 -0.036 0.000 1.971 235 A HA -0.132 4.189 4.320 0.001 0.000 0.222 235 A C 1.614 179.278 177.584 0.133 0.000 1.182 235 A CA 2.365 54.419 52.037 0.029 0.000 0.649 235 A CB -1.029 17.978 19.000 0.012 0.000 0.818 235 A HN 1.895 nan 8.150 nan 0.000 0.458 236 A N -3.258 119.606 122.820 0.072 0.000 2.624 236 A HA 0.110 4.431 4.320 0.001 0.000 0.302 236 A C 1.955 179.673 177.584 0.225 0.000 1.504 236 A CA 1.794 53.910 52.037 0.130 0.000 0.804 236 A CB -1.677 17.384 19.000 0.102 0.000 1.020 236 A HN 2.677 nan 8.150 nan 0.000 0.444 237 G N -2.965 105.917 108.800 0.136 0.000 2.352 237 G HA2 -0.118 3.843 3.960 0.001 0.000 0.204 237 G HA3 -0.118 3.843 3.960 0.001 0.000 0.204 237 G C 0.165 175.091 174.900 0.043 0.000 1.004 237 G CA -0.084 45.082 45.100 0.109 0.000 0.648 237 G HN 1.175 nan 8.290 nan 0.000 0.491 238 L N 2.078 123.277 121.223 -0.040 0.000 2.418 238 L HA 0.452 4.793 4.340 0.001 0.000 0.265 238 L C 2.224 179.091 176.870 -0.005 0.000 1.143 238 L CA 0.142 54.870 54.840 -0.186 0.000 0.809 238 L CB 1.389 43.134 42.059 -0.524 0.000 1.124 238 L HN 0.354 nan 8.230 nan 0.000 0.456 239 S N -0.442 115.327 115.700 0.115 0.000 2.500 239 S HA -0.064 4.407 4.470 0.001 0.000 0.239 239 S C 0.636 175.271 174.600 0.058 0.000 0.989 239 S CA 0.553 58.816 58.200 0.105 0.000 0.951 239 S CB -0.040 63.243 63.200 0.137 0.000 0.759 239 S HN 0.651 nan 8.310 nan 0.000 0.523 240 S N -0.314 115.395 115.700 0.015 0.000 2.565 240 S HA 0.514 4.985 4.470 0.001 0.000 0.269 240 S C -1.088 173.473 174.600 -0.065 0.000 1.153 240 S CA -1.028 57.167 58.200 -0.010 0.000 0.835 240 S CB 1.631 64.835 63.200 0.006 0.000 1.122 240 S HN 0.532 nan 8.310 nan 0.000 0.462 241 R N 2.167 122.630 120.500 -0.062 0.000 2.500 241 R HA 0.536 4.877 4.340 0.001 0.000 0.275 241 R C -0.679 175.531 176.300 -0.149 0.000 1.051 241 R CA -0.585 55.456 56.100 -0.098 0.000 1.088 241 R CB 0.392 30.646 30.300 -0.077 0.000 1.063 241 R HN 0.694 nan 8.270 nan 0.000 0.511 242 L N 5.029 126.092 121.223 -0.268 0.000 2.407 242 L HA 0.102 4.443 4.340 0.001 0.000 0.282 242 L C 1.025 177.792 176.870 -0.171 0.000 1.110 242 L CA -0.556 54.019 54.840 -0.441 0.000 0.863 242 L CB 0.942 42.360 42.059 -1.067 0.000 1.207 242 L HN 0.606 nan 8.230 nan 0.000 0.454 243 V N 4.034 123.953 119.914 0.008 0.000 2.374 243 V HA 0.004 4.124 4.120 0.001 0.000 0.241 243 V C 0.617 176.811 176.094 0.167 0.000 1.034 243 V CA 0.737 63.077 62.300 0.066 0.000 1.037 243 V CB 0.494 32.344 31.823 0.046 0.000 0.682 243 V HN 0.663 nan 8.190 nan 0.000 0.463 244 V N -2.855 117.219 119.914 0.267 0.000 3.012 244 V HA 0.630 4.751 4.120 0.001 0.000 0.307 244 V C -2.994 173.173 176.094 0.123 0.000 1.166 244 V CA -2.089 60.345 62.300 0.222 0.000 0.974 244 V CB 2.099 33.978 31.823 0.092 0.000 1.040 244 V HN 0.078 nan 8.190 nan 0.000 0.428 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 62.769 63.100 -0.552 0.000 0.800 245 P CB 0.000 31.518 31.700 -0.303 0.000 0.726