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 1sr4_1_A DATA FIRST_RESID 57 DATA SEQUENCE LNLLSSSGPN RQVLPSEPSN FMTLMGQNGA LLTVWALAKR NWLWAYPNIY DATA SEQUENCE SQDFGNIRNW KMEPGKHREY FRFVNQSLGT cVEAYGNGLI HDIcSLDKLA DATA SEQUENCE QEFELLPTDS GAVVIKSVSQ GRcVTYNPVS TTFYSTVTLS VcDGATEPSR DATA SEQUENCE DQTWYLAPPV LEATAVN 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 57 L HA 0.000 nan 4.340 nan 0.000 0.249 57 L C 0.000 176.871 176.870 0.002 0.000 1.165 57 L CA 0.000 54.841 54.840 0.002 0.000 0.813 57 L CB 0.000 42.060 42.059 0.003 0.000 0.961 58 N N 2.081 120.783 118.700 0.002 0.000 2.444 58 N HA 0.339 5.079 4.740 -0.001 0.000 0.271 58 N C 0.416 175.927 175.510 0.003 0.000 1.069 58 N CA -0.372 52.679 53.050 0.002 0.000 0.965 58 N CB 1.577 40.065 38.487 0.002 0.000 1.092 58 N HN 0.497 nan 8.380 nan 0.000 0.476 59 L N 1.900 123.125 121.223 0.003 0.000 2.313 59 L HA 0.177 4.516 4.340 -0.001 0.000 0.214 59 L C 0.522 177.394 176.870 0.003 0.000 1.119 59 L CA 0.990 55.832 54.840 0.003 0.000 0.809 59 L CB -0.119 41.942 42.059 0.003 0.000 0.933 59 L HN 0.424 nan 8.230 nan 0.000 0.449 60 L N -0.814 120.411 121.223 0.003 0.000 2.376 60 L HA 0.392 4.731 4.340 -0.001 0.000 0.275 60 L C 0.154 177.026 176.870 0.002 0.000 0.987 60 L CA -0.404 54.438 54.840 0.002 0.000 0.828 60 L CB 1.870 43.930 42.059 0.002 0.000 1.249 60 L HN 0.015 nan 8.230 nan 0.000 0.409 61 S N 0.203 115.904 115.700 0.002 0.000 2.738 61 S HA 0.282 4.752 4.470 -0.001 0.000 0.284 61 S C 1.207 175.808 174.600 0.002 0.000 1.146 61 S CA -0.012 58.190 58.200 0.002 0.000 0.997 61 S CB 1.607 64.809 63.200 0.002 0.000 1.081 61 S HN 0.671 nan 8.310 nan 0.000 0.553 62 S N 0.537 116.238 115.700 0.002 0.000 2.399 62 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 62 S C 1.608 176.209 174.600 0.002 0.000 1.022 62 S CA 1.186 59.387 58.200 0.001 0.000 0.983 62 S CB -1.038 62.163 63.200 0.001 0.000 0.803 62 S HN 1.175 nan 8.310 nan 0.000 0.480 63 S N -0.148 115.553 115.700 0.002 0.000 2.539 63 S HA 0.627 5.096 4.470 -0.001 0.000 0.221 63 S C 0.629 175.231 174.600 0.002 0.000 0.987 63 S CA 0.005 58.206 58.200 0.002 0.000 0.929 63 S CB 0.395 63.596 63.200 0.002 0.000 0.832 63 S HN 1.083 nan 8.310 nan 0.000 0.492 64 G N 0.754 109.555 108.800 0.002 0.000 2.316 64 G HA2 0.439 4.398 3.960 -0.001 0.000 0.296 64 G HA3 0.439 4.398 3.960 -0.001 0.000 0.296 64 G C -3.643 171.258 174.900 0.003 0.000 1.399 64 G CA -0.948 44.153 45.100 0.002 0.000 0.833 64 G HN 0.015 nan 8.290 nan 0.000 0.565 65 P HA 0.204 nan 4.420 nan 0.000 0.266 65 P C -0.585 176.717 177.300 0.003 0.000 1.195 65 P CA 0.044 63.146 63.100 0.003 0.000 0.768 65 P CB 0.610 32.312 31.700 0.003 0.000 0.838 66 N N 1.807 120.509 118.700 0.003 0.000 2.417 66 N HA 0.176 4.915 4.740 -0.001 0.000 0.274 66 N C -0.556 174.957 175.510 0.004 0.000 0.987 66 N CA -0.781 52.271 53.050 0.004 0.000 0.912 66 N CB 0.753 39.242 38.487 0.003 0.000 1.177 66 N HN 0.122 nan 8.380 nan 0.000 0.490 67 R N 2.799 123.302 120.500 0.005 0.000 2.473 67 R HA 0.003 4.342 4.340 -0.001 0.000 0.315 67 R C -0.384 175.920 176.300 0.006 0.000 0.972 67 R CA 0.058 56.161 56.100 0.006 0.000 1.047 67 R CB 0.200 30.504 30.300 0.006 0.000 0.932 67 R HN 0.549 nan 8.270 nan 0.000 0.411 68 Q N 2.391 122.195 119.800 0.006 0.000 2.260 68 Q HA 0.188 4.528 4.340 -0.001 0.000 0.238 68 Q C -0.287 175.718 176.000 0.008 0.000 0.948 68 Q CA -0.576 55.231 55.803 0.006 0.000 0.895 68 Q CB 1.593 30.335 28.738 0.006 0.000 1.218 68 Q HN 0.409 nan 8.270 nan 0.000 0.470 69 V N 2.467 122.386 119.914 0.008 0.000 2.508 69 V HA 0.185 4.304 4.120 -0.001 0.000 0.281 69 V C 0.283 176.383 176.094 0.011 0.000 1.041 69 V CA 0.054 62.360 62.300 0.009 0.000 1.016 69 V CB 0.170 31.997 31.823 0.008 0.000 0.984 69 V HN 0.526 nan 8.190 nan 0.000 0.478 70 L N 7.188 128.419 121.223 0.014 0.000 2.564 70 L HA 0.391 4.730 4.340 -0.001 0.000 0.259 70 L C -2.412 174.471 176.870 0.021 0.000 1.101 70 L CA -1.264 53.586 54.840 0.016 0.000 0.900 70 L CB 1.960 44.028 42.059 0.014 0.000 1.110 70 L HN 0.566 nan 8.230 nan 0.000 0.468 71 P HA 0.089 nan 4.420 nan 0.000 0.262 71 P C 0.579 177.903 177.300 0.040 0.000 1.182 71 P CA 0.089 63.209 63.100 0.033 0.000 0.761 71 P CB 0.933 32.655 31.700 0.036 0.000 0.795 72 S N 0.735 116.461 115.700 0.042 0.000 2.492 72 S HA -0.043 4.427 4.470 -0.001 0.000 0.218 72 S C 1.677 176.313 174.600 0.061 0.000 1.016 72 S CA 0.015 58.240 58.200 0.042 0.000 0.916 72 S CB -0.283 62.934 63.200 0.029 0.000 0.791 72 S HN 0.368 nan 8.310 nan 0.000 0.513 73 E N 3.036 123.288 120.200 0.085 0.000 2.070 73 E HA -0.055 4.294 4.350 -0.001 0.000 0.197 73 E C -0.928 175.816 176.600 0.239 0.000 1.004 73 E CA 1.771 58.261 56.400 0.150 0.000 0.805 73 E CB -1.440 28.358 29.700 0.164 0.000 0.744 73 E HN 0.431 nan 8.360 nan 0.000 0.451 74 P HA -0.078 nan 4.420 nan 0.000 0.219 74 P C 1.005 178.430 177.300 0.208 0.000 1.146 74 P CA 1.404 64.648 63.100 0.240 0.000 0.808 74 P CB 0.027 31.802 31.700 0.125 0.000 0.779 75 S N -0.762 115.003 115.700 0.109 0.000 2.442 75 S HA -0.090 4.379 4.470 -0.001 0.000 0.236 75 S C 1.512 176.103 174.600 -0.016 0.000 1.007 75 S CA 0.902 59.131 58.200 0.049 0.000 0.965 75 S CB -0.789 62.425 63.200 0.023 0.000 0.773 75 S HN 0.291 nan 8.310 nan 0.000 0.504 76 N N 0.336 118.971 118.700 -0.107 0.000 2.467 76 N HA 0.146 4.885 4.740 -0.001 0.000 0.184 76 N C -0.318 174.791 175.510 -0.667 0.000 1.106 76 N CA 0.487 53.291 53.050 -0.410 0.000 0.892 76 N CB 0.076 38.208 38.487 -0.592 0.000 0.969 76 N HN 0.331 nan 8.380 nan 0.000 0.454 77 F N 0.294 120.281 119.950 0.062 0.000 2.575 77 F HA 0.576 5.102 4.527 -0.001 0.000 0.330 77 F C 0.443 176.302 175.800 0.098 0.000 1.056 77 F CA -1.192 56.860 58.000 0.086 0.000 0.964 77 F CB 1.140 40.176 39.000 0.059 0.000 1.258 77 F HN -0.205 nan 8.300 nan 0.000 0.484 78 M N -0.884 118.919 119.600 0.338 0.000 3.008 78 M HA 0.743 5.223 4.480 -0.001 0.000 0.271 78 M C -1.027 175.450 176.300 0.294 0.000 1.265 78 M CA -0.750 54.701 55.300 0.251 0.000 0.817 78 M CB 1.497 34.212 32.600 0.191 0.000 1.638 78 M HN 0.442 nan 8.290 nan 0.000 0.479 79 T N -0.974 113.722 114.554 0.237 0.000 2.916 79 T HA 0.844 5.194 4.350 -0.001 0.000 0.292 79 T C -0.967 173.840 174.700 0.178 0.000 1.055 79 T CA -0.862 61.391 62.100 0.255 0.000 1.009 79 T CB 1.319 70.310 68.868 0.205 0.000 1.118 79 T HN 0.778 nan 8.240 nan 0.000 0.497 80 L N 2.213 123.500 121.223 0.106 0.000 2.276 80 L HA 0.516 4.855 4.340 -0.001 0.000 0.286 80 L C -0.068 176.956 176.870 0.257 0.000 1.024 80 L CA -0.674 54.170 54.840 0.008 0.000 0.826 80 L CB 1.306 43.065 42.059 -0.500 0.000 1.211 80 L HN 0.592 nan 8.230 nan 0.000 0.422 81 M N 2.741 122.527 119.600 0.310 0.000 2.205 81 M HA 0.544 5.023 4.480 -0.001 0.000 0.344 81 M C 0.287 176.508 176.300 -0.132 0.000 1.085 81 M CA -0.362 55.055 55.300 0.195 0.000 1.001 81 M CB 1.626 34.360 32.600 0.224 0.000 1.626 81 M HN 0.592 nan 8.290 nan 0.000 0.442 82 G N 2.219 110.705 108.800 -0.524 0.000 2.616 82 G HA2 0.167 4.127 3.960 -0.001 0.000 0.268 82 G HA3 0.167 4.127 3.960 -0.001 0.000 0.268 82 G C 0.141 174.666 174.900 -0.625 0.000 1.213 82 G CA -0.360 44.038 45.100 -1.169 0.000 0.926 82 G HN 0.876 nan 8.290 nan 0.000 0.523 83 Q N -0.060 119.481 119.800 -0.431 0.000 2.437 83 Q HA -0.113 4.226 4.340 -0.001 0.000 0.210 83 Q C 1.371 177.392 176.000 0.034 0.000 0.972 83 Q CA 1.058 56.791 55.803 -0.116 0.000 0.903 83 Q CB 0.047 28.769 28.738 -0.026 0.000 0.967 83 Q HN 0.691 nan 8.270 nan 0.000 0.486 84 N N -1.037 117.649 118.700 -0.023 0.000 2.270 84 N HA 0.055 4.795 4.740 -0.001 0.000 0.198 84 N C 0.968 176.467 175.510 -0.017 0.000 1.117 84 N CA 0.780 53.831 53.050 0.002 0.000 0.845 84 N CB 0.694 39.193 38.487 0.019 0.000 0.980 84 N HN 0.187 nan 8.380 nan 0.000 0.486 85 G N -0.865 107.924 108.800 -0.018 0.000 2.199 85 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.254 85 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.254 85 G C 0.272 175.162 174.900 -0.017 0.000 0.982 85 G CA 0.166 45.269 45.100 0.005 0.000 0.632 85 G HN 0.826 nan 8.290 nan 0.000 0.529 86 A N 0.318 123.101 122.820 -0.061 0.000 2.440 86 A HA 0.674 4.993 4.320 -0.001 0.000 0.251 86 A C 0.457 178.073 177.584 0.053 0.000 1.089 86 A CA 0.153 52.189 52.037 -0.002 0.000 0.779 86 A CB 0.266 19.253 19.000 -0.021 0.000 1.022 86 A HN 0.932 nan 8.150 nan 0.000 0.492 87 L N 2.691 124.012 121.223 0.162 0.000 2.307 87 L HA 0.363 4.702 4.340 -0.001 0.000 0.284 87 L C -0.062 176.995 176.870 0.311 0.000 1.023 87 L CA -0.956 54.022 54.840 0.230 0.000 0.810 87 L CB 1.302 43.474 42.059 0.188 0.000 1.231 87 L HN 0.687 nan 8.230 nan 0.000 0.423 88 L N 2.892 124.281 121.223 0.277 0.000 2.559 88 L HA 0.257 4.596 4.340 -0.001 0.000 0.274 88 L C 0.219 177.354 176.870 0.442 0.000 1.205 88 L CA 1.327 56.281 54.840 0.191 0.000 0.907 88 L CB 0.544 42.424 42.059 -0.298 0.000 1.153 88 L HN 0.765 nan 8.230 nan 0.000 0.490 89 T N 3.450 118.306 114.554 0.503 0.000 2.853 89 T HA 0.474 4.823 4.350 -0.001 0.000 0.311 89 T C -0.926 174.101 174.700 0.544 0.000 1.307 89 T CA -0.550 61.885 62.100 0.558 0.000 1.019 89 T CB 1.004 70.172 68.868 0.500 0.000 1.264 89 T HN 0.343 nan 8.240 nan 0.000 0.497 90 V N 3.829 123.952 119.914 0.350 0.000 2.811 90 V HA 0.284 4.403 4.120 -0.001 0.000 0.302 90 V C 0.301 176.570 176.094 0.292 0.000 1.063 90 V CA 0.322 62.738 62.300 0.193 0.000 1.088 90 V CB 1.431 33.112 31.823 -0.236 0.000 0.982 90 V HN 0.982 nan 8.190 nan 0.000 0.485 91 W N 3.144 124.532 121.300 0.146 0.000 4.082 91 W HA 0.546 5.205 4.660 -0.001 0.000 0.205 91 W C 0.948 177.398 176.519 -0.115 0.000 1.080 91 W CA 0.678 57.998 57.345 -0.041 0.000 2.482 91 W CB -0.173 29.385 29.460 0.164 0.000 1.155 91 W HN 0.524 nan 8.180 nan 0.000 0.738 92 A N 2.398 125.175 122.820 -0.071 0.000 2.454 92 A HA 0.274 4.593 4.320 -0.001 0.000 0.260 92 A C 0.742 178.289 177.584 -0.061 0.000 1.106 92 A CA -0.108 51.759 52.037 -0.282 0.000 0.780 92 A CB 0.114 19.107 19.000 -0.012 0.000 1.044 92 A HN 0.514 nan 8.150 nan 0.000 0.498 93 L N 2.117 123.242 121.223 -0.164 0.000 2.201 93 L HA -0.071 4.268 4.340 -0.001 0.000 0.212 93 L C 1.852 178.784 176.870 0.104 0.000 1.105 93 L CA 0.799 55.606 54.840 -0.056 0.000 0.775 93 L CB -0.709 41.267 42.059 -0.139 0.000 0.913 93 L HN 0.785 nan 8.230 nan 0.000 0.440 94 A N 0.862 123.703 122.820 0.035 0.000 2.483 94 A HA 0.113 4.432 4.320 -0.001 0.000 0.238 94 A C 0.325 177.877 177.584 -0.053 0.000 1.070 94 A CA -0.152 51.886 52.037 0.001 0.000 0.770 94 A CB 0.031 19.005 19.000 -0.043 0.000 1.008 94 A HN 0.184 nan 8.150 nan 0.000 0.497 95 K N 0.800 121.104 120.400 -0.161 0.000 2.469 95 K HA 0.126 4.446 4.320 -0.001 0.000 0.274 95 K C 0.412 176.769 176.600 -0.405 0.000 0.983 95 K CA 0.425 56.463 56.287 -0.415 0.000 0.974 95 K CB 0.154 32.516 32.500 -0.231 0.000 0.913 95 K HN 0.752 nan 8.250 nan 0.000 0.493 96 R N -0.407 119.777 120.500 -0.528 0.000 3.892 96 R HA -0.188 4.151 4.340 -0.001 0.000 0.441 96 R C -0.274 175.790 176.300 -0.395 0.000 1.052 96 R CA 0.425 56.269 56.100 -0.427 0.000 1.190 96 R CB -1.541 28.525 30.300 -0.390 0.000 1.808 96 R HN 0.688 nan 8.270 nan 0.000 0.538 97 N N 0.108 118.669 118.700 -0.232 0.000 2.483 97 N HA 0.126 4.866 4.740 -0.001 0.000 0.269 97 N C 0.163 175.746 175.510 0.123 0.000 1.209 97 N CA 0.035 53.065 53.050 -0.034 0.000 0.969 97 N CB 0.385 38.984 38.487 0.188 0.000 1.173 97 N HN 0.049 nan 8.380 nan 0.000 0.475 98 W N 0.804 122.253 121.300 0.248 0.000 2.158 98 W HA 0.143 4.803 4.660 -0.001 0.000 0.339 98 W C 0.314 176.941 176.519 0.180 0.000 1.294 98 W CA -0.552 56.873 57.345 0.132 0.000 1.231 98 W CB 0.303 29.738 29.460 -0.041 0.000 1.143 98 W HN 0.168 nan 8.180 nan 0.000 0.571 99 L N 1.946 123.357 121.223 0.313 0.000 2.379 99 L HA 0.474 4.813 4.340 -0.001 0.000 0.269 99 L C -0.539 176.282 176.870 -0.082 0.000 1.084 99 L CA -0.671 54.334 54.840 0.275 0.000 0.802 99 L CB 0.420 42.607 42.059 0.213 0.000 1.175 99 L HN 0.477 nan 8.230 nan 0.000 0.448 100 W N 0.295 121.794 121.300 0.332 0.000 3.165 100 W HA 0.794 5.453 4.660 -0.001 0.000 0.351 100 W C -0.926 175.790 176.519 0.328 0.000 1.164 100 W CA -0.773 56.729 57.345 0.262 0.000 1.074 100 W CB 1.316 30.906 29.460 0.217 0.000 1.499 100 W HN 0.484 nan 8.180 nan 0.000 0.600 101 A N 1.111 124.266 122.820 0.559 0.000 2.357 101 A HA 0.764 5.084 4.320 -0.001 0.000 0.295 101 A C -2.188 175.622 177.584 0.376 0.000 1.121 101 A CA -0.436 51.860 52.037 0.430 0.000 0.742 101 A CB 0.257 19.425 19.000 0.281 0.000 1.181 101 A HN 0.553 nan 8.150 nan 0.000 0.454 102 Y N 3.237 123.689 120.300 0.253 0.000 2.409 102 Y HA 0.546 5.095 4.550 -0.001 0.000 0.343 102 Y C -2.122 173.807 175.900 0.048 0.000 0.973 102 Y CA -2.132 56.072 58.100 0.172 0.000 1.064 102 Y CB 2.807 41.281 38.460 0.024 0.000 1.207 102 Y HN 0.514 nan 8.280 nan 0.000 0.452 103 P HA 0.046 nan 4.420 nan 0.000 0.276 103 P C -0.100 177.171 177.300 -0.048 0.000 1.244 103 P CA -0.071 63.028 63.100 -0.002 0.000 0.801 103 P CB 1.414 33.020 31.700 -0.157 0.000 1.006 104 N N 1.558 120.219 118.700 -0.065 0.000 2.094 104 N HA -0.217 4.522 4.740 -0.001 0.000 0.191 104 N C 1.587 177.034 175.510 -0.106 0.000 1.023 104 N CA 1.312 54.313 53.050 -0.082 0.000 0.857 104 N CB -0.891 37.565 38.487 -0.050 0.000 1.013 104 N HN 0.299 nan 8.380 nan 0.000 0.426 105 I N -0.539 119.936 120.570 -0.159 0.000 2.567 105 I HA -0.184 3.985 4.170 -0.001 0.000 0.257 105 I C 0.464 176.568 176.117 -0.022 0.000 1.184 105 I CA 1.152 62.360 61.300 -0.154 0.000 1.451 105 I CB -0.259 37.584 38.000 -0.262 0.000 1.089 105 I HN 0.254 nan 8.210 nan 0.000 0.441 106 Y N -0.954 119.344 120.300 -0.003 0.000 2.507 106 Y HA 0.341 4.891 4.550 -0.001 0.000 0.254 106 Y C 1.579 177.373 175.900 -0.177 0.000 1.171 106 Y CA -0.314 57.781 58.100 -0.008 0.000 1.238 106 Y CB -0.606 37.957 38.460 0.171 0.000 1.148 106 Y HN 0.300 nan 8.280 nan 0.000 0.525 107 S N -2.516 113.071 115.700 -0.187 0.000 3.073 107 S HA 0.153 4.623 4.470 -0.001 0.000 0.252 107 S C 0.793 175.194 174.600 -0.331 0.000 0.953 107 S CA -0.459 57.337 58.200 -0.673 0.000 1.105 107 S CB 0.013 62.400 63.200 -1.354 0.000 1.070 107 S HN 0.102 nan 8.310 nan 0.000 0.574 108 Q N 2.590 122.321 119.800 -0.115 0.000 2.197 108 Q HA -0.139 4.201 4.340 -0.001 0.000 0.207 108 Q C 1.492 177.505 176.000 0.020 0.000 0.984 108 Q CA 2.043 57.823 55.803 -0.039 0.000 0.869 108 Q CB -0.316 28.414 28.738 -0.014 0.000 0.906 108 Q HN 0.824 nan 8.270 nan 0.000 0.426 109 D N -0.847 119.600 120.400 0.079 0.000 2.363 109 D HA -0.126 4.514 4.640 -0.001 0.000 0.220 109 D C 0.925 177.350 176.300 0.207 0.000 0.994 109 D CA 0.406 54.476 54.000 0.117 0.000 0.890 109 D CB -0.200 40.660 40.800 0.101 0.000 0.906 109 D HN 0.177 nan 8.370 nan 0.000 0.530 110 F N 1.662 121.553 119.950 -0.097 0.000 2.259 110 F HA 0.204 4.731 4.527 -0.001 0.000 0.298 110 F C 2.265 177.994 175.800 -0.119 0.000 1.088 110 F CA 0.558 58.486 58.000 -0.120 0.000 1.358 110 F CB -0.784 38.145 39.000 -0.118 0.000 1.040 110 F HN 0.242 nan 8.300 nan 0.000 0.505 111 G N 0.638 109.495 108.800 0.095 0.000 2.562 111 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.250 111 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.250 111 G C 0.615 175.487 174.900 -0.047 0.000 1.269 111 G CA 0.187 45.283 45.100 -0.006 0.000 0.919 111 G HN 0.217 nan 8.290 nan 0.000 0.574 112 N N 1.061 119.693 118.700 -0.114 0.000 2.609 112 N HA -0.009 4.730 4.740 -0.001 0.000 0.190 112 N C 2.112 177.467 175.510 -0.258 0.000 1.157 112 N CA 1.164 54.098 53.050 -0.193 0.000 0.918 112 N CB -0.469 37.868 38.487 -0.249 0.000 0.978 112 N HN 0.794 nan 8.380 nan 0.000 0.448 113 I N -2.465 117.981 120.570 -0.207 0.000 3.176 113 I HA 0.013 4.182 4.170 -0.001 0.000 0.275 113 I C 1.386 177.309 176.117 -0.323 0.000 1.298 113 I CA 0.635 61.757 61.300 -0.296 0.000 1.445 113 I CB 0.011 37.879 38.000 -0.221 0.000 1.075 113 I HN -0.107 nan 8.210 nan 0.000 0.482 114 R N 1.074 121.468 120.500 -0.177 0.000 2.300 114 R HA 0.211 4.551 4.340 -0.001 0.000 0.199 114 R C -0.112 176.095 176.300 -0.155 0.000 0.920 114 R CA -0.014 56.046 56.100 -0.066 0.000 1.046 114 R CB -0.055 30.271 30.300 0.044 0.000 0.984 114 R HN 0.422 nan 8.270 nan 0.000 0.493 115 N N -0.080 118.424 118.700 -0.325 0.000 2.456 115 N HA 0.204 4.944 4.740 -0.001 0.000 0.296 115 N C -1.122 174.187 175.510 -0.334 0.000 1.102 115 N CA -0.098 52.845 53.050 -0.179 0.000 0.924 115 N CB 1.190 39.605 38.487 -0.119 0.000 1.186 115 N HN -0.050 nan 8.380 nan 0.000 0.492 116 W N 0.135 121.593 121.300 0.263 0.000 2.950 116 W HA 0.424 5.083 4.660 -0.001 0.000 0.340 116 W C 0.203 176.965 176.519 0.404 0.000 1.139 116 W CA -0.822 56.725 57.345 0.338 0.000 1.188 116 W CB 1.516 31.147 29.460 0.285 0.000 1.426 116 W HN 0.187 nan 8.180 nan 0.000 0.531 117 K N 2.935 123.668 120.400 0.556 0.000 2.265 117 K HA 0.541 4.860 4.320 -0.001 0.000 0.267 117 K C -0.826 175.857 176.600 0.138 0.000 0.994 117 K CA -0.512 55.859 56.287 0.140 0.000 0.860 117 K CB 0.898 33.351 32.500 -0.078 0.000 1.099 117 K HN 0.694 nan 8.250 nan 0.000 0.448 118 M N 4.493 124.102 119.600 0.015 0.000 2.108 118 M HA 0.177 4.657 4.480 -0.001 0.000 0.354 118 M C -1.060 175.176 176.300 -0.107 0.000 1.229 118 M CA 0.158 55.335 55.300 -0.205 0.000 1.081 118 M CB 0.712 33.167 32.600 -0.242 0.000 1.606 118 M HN 0.610 nan 8.290 nan 0.000 0.467 119 E N 5.114 125.283 120.200 -0.052 0.000 2.336 119 E HA 0.533 4.882 4.350 -0.001 0.000 0.267 119 E C -2.664 174.041 176.600 0.175 0.000 0.906 119 E CA -2.218 54.225 56.400 0.071 0.000 0.781 119 E CB 1.594 31.313 29.700 0.031 0.000 1.261 119 E HN 0.380 nan 8.360 nan 0.000 0.436 120 P HA 0.057 nan 4.420 nan 0.000 0.272 120 P C -0.274 176.983 177.300 -0.072 0.000 1.223 120 P CA 0.115 63.152 63.100 -0.105 0.000 0.784 120 P CB 0.662 32.295 31.700 -0.111 0.000 0.923 121 G N 1.326 110.061 108.800 -0.108 0.000 2.531 121 G HA2 0.130 4.090 3.960 -0.001 0.000 0.281 121 G HA3 0.130 4.090 3.960 -0.001 0.000 0.281 121 G C 0.805 175.706 174.900 0.001 0.000 1.382 121 G CA -0.404 44.703 45.100 0.012 0.000 1.045 121 G HN 0.432 nan 8.290 nan 0.000 0.533 122 K N -0.858 119.580 120.400 0.064 0.000 2.057 122 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 122 K C 0.240 176.762 176.600 -0.130 0.000 1.049 122 K CA 0.813 57.087 56.287 -0.022 0.000 0.931 122 K CB -0.238 32.267 32.500 0.008 0.000 0.714 122 K HN 0.552 nan 8.250 nan 0.000 0.440 123 H N 0.422 119.453 119.070 -0.065 0.000 2.511 123 H HA 0.227 4.783 4.556 -0.001 0.000 0.346 123 H C -0.345 174.756 175.328 -0.377 0.000 1.128 123 H CA -0.440 55.489 56.048 -0.199 0.000 1.342 123 H CB 0.941 30.588 29.762 -0.192 0.000 1.470 123 H HN 0.019 nan 8.280 nan 0.000 0.546 124 R N 1.579 121.904 120.500 -0.290 0.000 2.623 124 R HA -0.022 4.317 4.340 -0.001 0.000 0.271 124 R C 0.243 176.239 176.300 -0.506 0.000 1.043 124 R CA 0.330 56.236 56.100 -0.324 0.000 1.083 124 R CB 0.160 30.325 30.300 -0.225 0.000 0.974 124 R HN 0.872 nan 8.270 nan 0.000 0.436 125 E N -0.911 119.052 120.200 -0.396 0.000 4.028 125 E HA -0.247 4.102 4.350 -0.001 0.000 0.343 125 E C -0.863 175.582 176.600 -0.258 0.000 0.700 125 E CA 1.072 57.280 56.400 -0.320 0.000 1.288 125 E CB -0.891 28.692 29.700 -0.195 0.000 1.677 125 E HN 0.410 nan 8.360 nan 0.000 0.424 126 Y N -0.595 119.480 120.300 -0.375 0.000 2.496 126 Y HA 0.691 5.241 4.550 -0.001 0.000 0.331 126 Y C 0.285 175.808 175.900 -0.628 0.000 1.140 126 Y CA -1.033 56.879 58.100 -0.313 0.000 1.166 126 Y CB 0.683 39.071 38.460 -0.121 0.000 1.249 126 Y HN -0.150 nan 8.280 nan 0.000 0.479 127 F N 0.170 120.230 119.950 0.184 0.000 2.603 127 F HA 0.738 5.264 4.527 -0.001 0.000 0.317 127 F C -0.210 175.565 175.800 -0.043 0.000 1.066 127 F CA -1.250 56.734 58.000 -0.027 0.000 0.941 127 F CB 2.152 41.038 39.000 -0.190 0.000 1.291 127 F HN 0.368 nan 8.300 nan 0.000 0.472 128 R N 0.314 120.811 120.500 -0.006 0.000 2.837 128 R HA 0.806 5.145 4.340 -0.001 0.000 0.271 128 R C -2.272 173.846 176.300 -0.303 0.000 0.993 128 R CA -0.717 55.403 56.100 0.033 0.000 0.931 128 R CB 1.693 32.067 30.300 0.123 0.000 1.206 128 R HN 0.450 nan 8.270 nan 0.000 0.474 129 F N 1.149 121.185 119.950 0.142 0.000 2.460 129 F HA 0.410 4.936 4.527 -0.001 0.000 0.341 129 F C -0.529 175.476 175.800 0.341 0.000 1.130 129 F CA -0.980 57.092 58.000 0.120 0.000 0.962 129 F CB 2.440 41.282 39.000 -0.262 0.000 1.171 129 F HN 0.148 nan 8.300 nan 0.000 0.436 130 V N 3.322 123.566 119.914 0.549 0.000 2.370 130 V HA 0.216 4.336 4.120 -0.001 0.000 0.279 130 V C 0.198 176.627 176.094 0.559 0.000 1.029 130 V CA -1.089 61.512 62.300 0.502 0.000 0.870 130 V CB 1.280 33.283 31.823 0.300 0.000 0.984 130 V HN 0.737 nan 8.190 nan 0.000 0.451 131 N N 3.354 122.269 118.700 0.358 0.000 2.454 131 N HA -0.009 4.731 4.740 -0.001 0.000 0.260 131 N C 1.076 176.526 175.510 -0.100 0.000 1.218 131 N CA 0.187 53.092 53.050 -0.242 0.000 0.904 131 N CB 1.185 39.391 38.487 -0.468 0.000 1.065 131 N HN 0.879 nan 8.380 nan 0.000 0.462 132 Q N 2.436 122.098 119.800 -0.230 0.000 2.084 132 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 132 Q C 1.593 177.423 176.000 -0.282 0.000 0.978 132 Q CA 1.678 57.282 55.803 -0.332 0.000 0.844 132 Q CB -0.049 28.189 28.738 -0.834 0.000 0.898 132 Q HN 0.681 nan 8.270 nan 0.000 0.426 133 S N -0.663 114.863 115.700 -0.290 0.000 2.371 133 S HA 0.041 4.510 4.470 -0.001 0.000 0.221 133 S C 1.763 176.279 174.600 -0.140 0.000 1.036 133 S CA 0.565 58.637 58.200 -0.213 0.000 0.965 133 S CB -0.025 63.041 63.200 -0.223 0.000 0.845 133 S HN 0.467 nan 8.310 nan 0.000 0.475 134 L N 0.326 121.463 121.223 -0.142 0.000 2.477 134 L HA 0.345 4.685 4.340 -0.001 0.000 0.220 134 L C 1.857 178.734 176.870 0.010 0.000 1.106 134 L CA 0.479 55.282 54.840 -0.062 0.000 0.851 134 L CB -0.392 41.629 42.059 -0.062 0.000 0.994 134 L HN 0.555 nan 8.230 nan 0.000 0.462 135 G N 0.947 109.763 108.800 0.026 0.000 2.168 135 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.263 135 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.263 135 G C 0.472 175.457 174.900 0.142 0.000 0.977 135 G CA 0.628 45.782 45.100 0.090 0.000 0.659 135 G HN 0.423 nan 8.290 nan 0.000 0.533 136 T N -2.328 112.334 114.554 0.181 0.000 2.847 136 T HA 0.617 4.966 4.350 -0.001 0.000 0.279 136 T C 0.433 175.353 174.700 0.366 0.000 0.984 136 T CA -0.162 62.096 62.100 0.263 0.000 0.988 136 T CB 2.232 71.333 68.868 0.388 0.000 1.040 136 T HN 0.543 nan 8.240 nan 0.000 0.528 137 c N 1.083 119.892 118.600 0.349 0.000 2.435 137 c HA 0.637 5.206 4.570 -0.001 0.000 0.333 137 c C 0.526 174.838 174.090 0.370 0.000 1.202 137 c CA -0.802 55.755 56.329 0.379 0.000 1.830 137 c CB 1.228 43.898 42.510 0.267 0.000 2.326 137 c HN 0.834 nan 8.230 nan 0.000 0.507 138 V N 2.850 122.938 119.914 0.290 0.000 2.655 138 V HA 0.202 4.321 4.120 -0.001 0.000 0.300 138 V C 0.229 176.507 176.094 0.307 0.000 1.044 138 V CA 0.635 63.004 62.300 0.114 0.000 1.095 138 V CB 0.839 32.472 31.823 -0.317 0.000 0.952 138 V HN 0.895 nan 8.190 nan 0.000 0.485 139 E N 3.175 123.545 120.200 0.282 0.000 2.290 139 E HA 0.633 4.983 4.350 -0.001 0.000 0.274 139 E C -0.679 176.097 176.600 0.294 0.000 0.889 139 E CA -0.813 55.753 56.400 0.277 0.000 0.760 139 E CB 1.802 31.598 29.700 0.161 0.000 1.206 139 E HN 0.820 nan 8.360 nan 0.000 0.419 140 A N 3.859 126.832 122.820 0.256 0.000 2.450 140 A HA 0.348 4.668 4.320 -0.001 0.000 0.255 140 A C -1.332 176.385 177.584 0.221 0.000 1.096 140 A CA 0.191 52.360 52.037 0.220 0.000 0.778 140 A CB -0.014 19.026 19.000 0.066 0.000 1.031 140 A HN 0.575 nan 8.150 nan 0.000 0.494 141 Y N 2.043 122.423 120.300 0.133 0.000 2.399 141 Y HA 0.481 5.030 4.550 -0.001 0.000 0.327 141 Y C 0.664 176.695 175.900 0.217 0.000 1.111 141 Y CA 0.282 58.443 58.100 0.102 0.000 1.047 141 Y CB 0.984 39.443 38.460 -0.002 0.000 1.259 141 Y HN 1.756 nan 8.280 nan 0.000 0.434 142 G N 4.548 112.927 108.800 -0.703 0.000 2.611 142 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.301 142 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.301 142 G C 0.190 175.044 174.900 -0.076 0.000 1.233 142 G CA 0.728 45.586 45.100 -0.403 0.000 0.993 142 G HN 0.751 nan 8.290 nan 0.000 0.553 143 N N 2.834 121.537 118.700 0.005 0.000 2.327 143 N HA 0.441 5.180 4.740 -0.001 0.000 0.231 143 N C 0.675 176.139 175.510 -0.076 0.000 1.130 143 N CA 1.161 54.183 53.050 -0.046 0.000 0.845 143 N CB 0.612 39.042 38.487 -0.094 0.000 1.073 143 N HN 1.017 nan 8.380 nan 0.000 0.496 144 G N -0.781 108.071 108.800 0.087 0.000 2.772 144 G HA2 0.615 4.575 3.960 -0.001 0.000 0.284 144 G HA3 0.615 4.575 3.960 -0.001 0.000 0.284 144 G C -1.652 173.440 174.900 0.320 0.000 1.217 144 G CA -0.508 44.638 45.100 0.078 0.000 0.831 144 G HN 0.052 nan 8.290 nan 0.000 0.523 145 L N 0.746 122.175 121.223 0.343 0.000 2.370 145 L HA 0.755 5.094 4.340 -0.001 0.000 0.266 145 L C -0.154 176.946 176.870 0.384 0.000 1.002 145 L CA -0.951 54.069 54.840 0.301 0.000 0.818 145 L CB 2.131 44.241 42.059 0.084 0.000 1.325 145 L HN 0.761 nan 8.230 nan 0.000 0.418 146 I N -1.468 119.261 120.570 0.264 0.000 3.457 146 I HA 0.644 4.813 4.170 -0.001 0.000 0.307 146 I C -1.197 175.067 176.117 0.245 0.000 1.138 146 I CA -0.863 60.546 61.300 0.181 0.000 0.974 146 I CB 2.425 40.362 38.000 -0.105 0.000 1.324 146 I HN 0.715 nan 8.210 nan 0.000 0.485 147 H N -0.906 118.237 119.070 0.122 0.000 2.637 147 H HA 0.857 5.413 4.556 -0.001 0.000 0.363 147 H C -1.728 173.654 175.328 0.089 0.000 1.131 147 H CA -0.581 55.573 56.048 0.177 0.000 1.183 147 H CB 2.110 32.045 29.762 0.288 0.000 1.637 147 H HN 0.721 nan 8.280 nan 0.000 0.531 148 D N 1.452 121.885 120.400 0.055 0.000 2.665 148 D HA 0.248 4.888 4.640 -0.001 0.000 0.287 148 D C -0.469 175.864 176.300 0.056 0.000 1.266 148 D CA -0.825 53.148 54.000 -0.044 0.000 0.830 148 D CB 2.165 42.919 40.800 -0.077 0.000 1.356 148 D HN 0.625 nan 8.370 nan 0.000 0.437 149 I N 1.261 121.843 120.570 0.021 0.000 2.826 149 I HA -0.062 4.108 4.170 -0.001 0.000 0.295 149 I C 0.541 176.699 176.117 0.069 0.000 1.213 149 I CA 0.174 61.502 61.300 0.047 0.000 1.436 149 I CB -0.007 38.004 38.000 0.018 0.000 1.348 149 I HN 0.219 nan 8.210 nan 0.000 0.570 150 c N 5.166 123.821 118.600 0.091 0.000 2.644 150 c HA 0.366 4.935 4.570 -0.001 0.000 0.417 150 c C 0.749 174.881 174.090 0.071 0.000 1.304 150 c CA -0.082 56.307 56.329 0.100 0.000 2.035 150 c CB -0.031 42.549 42.510 0.116 0.000 2.673 150 c HN 0.821 nan 8.230 nan 0.000 0.602 151 S N 2.170 117.912 115.700 0.070 0.000 2.652 151 S HA 0.347 4.816 4.470 -0.001 0.000 0.273 151 S C 0.206 174.840 174.600 0.057 0.000 1.172 151 S CA -0.701 57.530 58.200 0.053 0.000 1.009 151 S CB 0.481 63.705 63.200 0.040 0.000 1.094 151 S HN 0.661 nan 8.310 nan 0.000 0.471 152 L N 2.880 124.134 121.223 0.051 0.000 2.450 152 L HA 0.008 4.347 4.340 -0.001 0.000 0.224 152 L C 1.071 177.978 176.870 0.061 0.000 1.149 152 L CA 0.873 55.745 54.840 0.053 0.000 0.816 152 L CB -0.101 41.978 42.059 0.033 0.000 0.932 152 L HN 0.633 nan 8.230 nan 0.000 0.449 153 D N -0.149 120.282 120.400 0.050 0.000 2.339 153 D HA 0.040 4.680 4.640 -0.001 0.000 0.217 153 D C 0.394 176.727 176.300 0.056 0.000 1.050 153 D CA 0.439 54.473 54.000 0.055 0.000 0.856 153 D CB 0.285 41.106 40.800 0.035 0.000 0.922 153 D HN 0.255 nan 8.370 nan 0.000 0.518 154 K N 1.227 121.655 120.400 0.048 0.000 2.268 154 K HA 0.151 4.470 4.320 -0.001 0.000 0.276 154 K C 0.792 177.392 176.600 0.001 0.000 1.080 154 K CA -0.451 55.852 56.287 0.026 0.000 0.910 154 K CB 2.072 34.588 32.500 0.027 0.000 1.163 154 K HN -0.141 nan 8.250 nan 0.000 0.465 155 L N 3.540 124.746 121.223 -0.027 0.000 2.127 155 L HA -0.180 4.160 4.340 -0.001 0.000 0.211 155 L C 1.980 178.734 176.870 -0.194 0.000 1.089 155 L CA 1.814 56.588 54.840 -0.110 0.000 0.757 155 L CB -0.345 41.633 42.059 -0.134 0.000 0.899 155 L HN 0.789 nan 8.230 nan 0.000 0.434 156 A N -1.589 121.147 122.820 -0.140 0.000 2.125 156 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 156 A C 2.022 179.472 177.584 -0.223 0.000 1.156 156 A CA 1.432 53.364 52.037 -0.175 0.000 0.671 156 A CB -0.443 18.528 19.000 -0.048 0.000 0.794 156 A HN 0.676 nan 8.150 nan 0.000 0.459 157 Q N -0.332 119.394 119.800 -0.124 0.000 2.280 157 Q HA 0.117 4.456 4.340 -0.001 0.000 0.201 157 Q C -0.522 175.460 176.000 -0.031 0.000 0.890 157 Q CA 0.005 55.819 55.803 0.018 0.000 0.947 157 Q CB 0.470 29.278 28.738 0.117 0.000 1.081 157 Q HN 0.665 nan 8.270 nan 0.000 0.502 158 E N 0.304 120.312 120.200 -0.319 0.000 2.179 158 E HA 0.412 4.762 4.350 -0.001 0.000 0.275 158 E C -1.138 175.078 176.600 -0.640 0.000 0.945 158 E CA -0.353 55.898 56.400 -0.249 0.000 0.792 158 E CB 1.209 30.814 29.700 -0.159 0.000 1.125 158 E HN -0.036 nan 8.360 nan 0.000 0.397 159 F N 0.836 120.770 119.950 -0.027 0.000 2.576 159 F HA 0.255 4.781 4.527 -0.001 0.000 0.313 159 F C 0.167 175.995 175.800 0.046 0.000 1.078 159 F CA -0.911 57.081 58.000 -0.014 0.000 0.921 159 F CB 1.928 41.025 39.000 0.161 0.000 1.232 159 F HN 0.339 nan 8.300 nan 0.000 0.459 160 E N 2.607 122.900 120.200 0.155 0.000 2.151 160 E HA 0.531 4.880 4.350 -0.001 0.000 0.275 160 E C -1.719 175.052 176.600 0.285 0.000 0.936 160 E CA -0.768 55.781 56.400 0.248 0.000 0.777 160 E CB 1.032 30.820 29.700 0.146 0.000 1.108 160 E HN 0.479 nan 8.360 nan 0.000 0.401 161 L N 5.428 126.857 121.223 0.344 0.000 2.272 161 L HA 0.334 4.673 4.340 -0.001 0.000 0.289 161 L C -0.651 176.343 176.870 0.206 0.000 1.032 161 L CA -0.240 54.749 54.840 0.247 0.000 0.810 161 L CB 1.233 43.420 42.059 0.214 0.000 1.205 161 L HN 0.558 nan 8.230 nan 0.000 0.422 162 L N 6.283 127.604 121.223 0.164 0.000 2.265 162 L HA 0.494 4.833 4.340 -0.001 0.000 0.289 162 L C -2.016 174.928 176.870 0.124 0.000 1.033 162 L CA -1.807 53.115 54.840 0.137 0.000 0.814 162 L CB 1.001 43.130 42.059 0.117 0.000 1.203 162 L HN 0.405 nan 8.230 nan 0.000 0.423 163 P HA 0.111 nan 4.420 nan 0.000 0.271 163 P C -0.359 176.995 177.300 0.091 0.000 1.218 163 P CA -0.164 62.998 63.100 0.103 0.000 0.780 163 P CB 1.197 32.952 31.700 0.091 0.000 0.901 164 T N -1.989 112.619 114.554 0.091 0.000 2.948 164 T HA 0.290 4.640 4.350 -0.001 0.000 0.285 164 T C 0.823 175.564 174.700 0.067 0.000 1.019 164 T CA -0.567 61.579 62.100 0.078 0.000 1.013 164 T CB 0.598 69.517 68.868 0.084 0.000 1.117 164 T HN 0.342 nan 8.240 nan 0.000 0.533 165 D N -0.145 120.288 120.400 0.055 0.000 2.378 165 D HA -0.032 4.607 4.640 -0.001 0.000 0.227 165 D C 1.635 177.962 176.300 0.045 0.000 1.012 165 D CA 0.621 54.649 54.000 0.046 0.000 0.905 165 D CB -0.396 40.425 40.800 0.036 0.000 0.895 165 D HN 0.533 nan 8.370 nan 0.000 0.532 166 S N -1.912 113.823 115.700 0.057 0.000 2.524 166 S HA 0.424 4.893 4.470 -0.001 0.000 0.215 166 S C 1.790 176.425 174.600 0.059 0.000 0.986 166 S CA 0.151 58.383 58.200 0.055 0.000 0.911 166 S CB 0.183 63.424 63.200 0.068 0.000 0.805 166 S HN 0.492 nan 8.310 nan 0.000 0.501 167 G N 0.772 109.616 108.800 0.073 0.000 2.194 167 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.236 167 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.236 167 G C 0.376 175.347 174.900 0.120 0.000 0.987 167 G CA -0.044 45.102 45.100 0.077 0.000 0.635 167 G HN 1.162 nan 8.290 nan 0.000 0.520 168 A N -0.619 122.299 122.820 0.163 0.000 2.249 168 A HA 0.938 5.258 4.320 -0.001 0.000 0.281 168 A C 0.693 178.387 177.584 0.183 0.000 1.127 168 A CA 0.444 52.630 52.037 0.249 0.000 0.833 168 A CB 0.840 20.025 19.000 0.309 0.000 1.140 168 A HN 1.921 nan 8.150 nan 0.000 0.502 169 V N -3.115 116.918 119.914 0.198 0.000 3.078 169 V HA 0.798 4.918 4.120 -0.001 0.000 0.311 169 V C -0.643 175.575 176.094 0.207 0.000 1.138 169 V CA -0.778 61.627 62.300 0.174 0.000 1.007 169 V CB 1.309 33.224 31.823 0.153 0.000 1.045 169 V HN 0.693 nan 8.190 nan 0.000 0.432 170 V N 3.293 123.315 119.914 0.181 0.000 2.513 170 V HA 0.532 4.651 4.120 -0.001 0.000 0.299 170 V C -0.163 176.033 176.094 0.169 0.000 1.035 170 V CA -0.436 61.987 62.300 0.204 0.000 0.889 170 V CB 1.690 33.601 31.823 0.147 0.000 0.988 170 V HN 0.784 nan 8.190 nan 0.000 0.440 171 I N 4.967 125.624 120.570 0.145 0.000 2.307 171 I HA 0.419 4.588 4.170 -0.001 0.000 0.289 171 I C 0.080 176.277 176.117 0.132 0.000 1.021 171 I CA -0.276 61.057 61.300 0.055 0.000 1.224 171 I CB 0.944 38.795 38.000 -0.250 0.000 1.376 171 I HN 0.481 nan 8.210 nan 0.000 0.470 172 K N 5.123 125.635 120.400 0.186 0.000 2.265 172 K HA 0.306 4.626 4.320 -0.001 0.000 0.267 172 K C -0.111 176.584 176.600 0.159 0.000 0.994 172 K CA -0.385 55.992 56.287 0.150 0.000 0.860 172 K CB 1.448 33.998 32.500 0.082 0.000 1.099 172 K HN 0.574 nan 8.250 nan 0.000 0.448 173 S N 3.195 118.965 115.700 0.117 0.000 2.516 173 S HA 0.037 4.506 4.470 -0.001 0.000 0.282 173 S C 1.180 175.620 174.600 -0.267 0.000 1.286 173 S CA -0.666 57.445 58.200 -0.148 0.000 1.066 173 S CB 0.740 63.901 63.200 -0.064 0.000 0.884 173 S HN 0.478 nan 8.310 nan 0.000 0.491 174 V N 5.338 124.966 119.914 -0.477 0.000 2.453 174 V HA -0.099 4.021 4.120 -0.001 0.000 0.247 174 V C 2.648 178.552 176.094 -0.317 0.000 1.048 174 V CA 1.989 64.009 62.300 -0.467 0.000 1.049 174 V CB -0.998 30.337 31.823 -0.814 0.000 0.672 174 V HN 1.025 nan 8.190 nan 0.000 0.457 175 S N -0.168 115.346 115.700 -0.311 0.000 2.383 175 S HA -0.231 4.238 4.470 -0.001 0.000 0.227 175 S C 1.835 176.354 174.600 -0.136 0.000 1.026 175 S CA 1.330 59.411 58.200 -0.199 0.000 0.981 175 S CB -0.305 62.790 63.200 -0.176 0.000 0.818 175 S HN 0.688 nan 8.310 nan 0.000 0.472 176 Q N 0.327 120.049 119.800 -0.130 0.000 2.339 176 Q HA 0.273 4.612 4.340 -0.001 0.000 0.205 176 Q C 1.364 177.326 176.000 -0.063 0.000 0.925 176 Q CA 0.369 56.125 55.803 -0.078 0.000 0.898 176 Q CB 0.103 28.810 28.738 -0.052 0.000 1.013 176 Q HN 0.789 nan 8.270 nan 0.000 0.504 177 G N 1.849 110.603 108.800 -0.077 0.000 2.147 177 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 177 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 177 G C -0.080 174.808 174.900 -0.020 0.000 1.005 177 G CA 0.246 45.317 45.100 -0.050 0.000 0.713 177 G HN 0.138 nan 8.290 nan 0.000 0.515 178 R N -1.401 119.093 120.500 -0.010 0.000 2.854 178 R HA 0.663 5.002 4.340 -0.001 0.000 0.271 178 R C -0.366 175.964 176.300 0.050 0.000 0.996 178 R CA -0.516 55.593 56.100 0.015 0.000 0.961 178 R CB 1.621 31.927 30.300 0.009 0.000 1.182 178 R HN 0.192 nan 8.270 nan 0.000 0.479 179 c N 1.276 119.913 118.600 0.061 0.000 2.366 179 c HA 0.351 4.920 4.570 -0.001 0.000 0.345 179 c C 0.441 174.601 174.090 0.115 0.000 1.209 179 c CA -0.738 55.648 56.329 0.096 0.000 2.050 179 c CB 1.325 43.892 42.510 0.096 0.000 2.359 179 c HN 0.489 nan 8.230 nan 0.000 0.527 180 V N 4.070 124.071 119.914 0.144 0.000 2.450 180 V HA 0.225 4.344 4.120 -0.001 0.000 0.281 180 V C 0.551 176.863 176.094 0.364 0.000 1.019 180 V CA 0.795 63.204 62.300 0.181 0.000 1.062 180 V CB 0.079 31.903 31.823 0.000 0.000 0.979 180 V HN 1.043 nan 8.190 nan 0.000 0.477 181 T N 5.701 120.411 114.554 0.259 0.000 2.885 181 T HA 0.788 5.138 4.350 -0.001 0.000 0.285 181 T C -0.774 174.063 174.700 0.229 0.000 1.019 181 T CA -0.381 61.820 62.100 0.169 0.000 1.010 181 T CB 1.596 70.480 68.868 0.026 0.000 1.022 181 T HN 0.706 nan 8.240 nan 0.000 0.466 182 Y N -0.423 119.866 120.300 -0.019 0.000 2.638 182 Y HA 0.617 5.166 4.550 -0.001 0.000 0.335 182 Y C -1.065 174.781 175.900 -0.090 0.000 1.155 182 Y CA -1.521 56.554 58.100 -0.042 0.000 1.046 182 Y CB 1.108 39.529 38.460 -0.064 0.000 1.303 182 Y HN 0.544 nan 8.280 nan 0.000 0.460 183 N N 1.354 120.072 118.700 0.030 0.000 2.439 183 N HA 0.307 5.046 4.740 -0.001 0.000 0.249 183 N C -2.736 172.797 175.510 0.039 0.000 1.003 183 N CA -2.114 50.899 53.050 -0.062 0.000 0.942 183 N CB 1.922 40.397 38.487 -0.021 0.000 1.115 183 N HN 0.414 nan 8.380 nan 0.000 0.505 184 P HA -0.118 nan 4.420 nan 0.000 0.215 184 P C 0.290 177.598 177.300 0.014 0.000 1.157 184 P CA 0.972 64.099 63.100 0.046 0.000 0.868 184 P CB 0.362 32.033 31.700 -0.048 0.000 0.788 185 V N -0.232 119.664 119.914 -0.030 0.000 2.530 185 V HA 0.341 4.460 4.120 -0.001 0.000 0.282 185 V C 0.444 176.505 176.094 -0.055 0.000 1.048 185 V CA 0.346 62.623 62.300 -0.039 0.000 0.997 185 V CB 0.801 32.595 31.823 -0.049 0.000 0.987 185 V HN 0.023 nan 8.190 nan 0.000 0.477 186 S N 2.273 117.927 115.700 -0.076 0.000 2.536 186 S HA 0.404 4.873 4.470 -0.001 0.000 0.271 186 S C 0.656 175.146 174.600 -0.184 0.000 1.134 186 S CA 0.043 58.160 58.200 -0.139 0.000 0.897 186 S CB 2.062 65.153 63.200 -0.181 0.000 1.094 186 S HN 0.944 nan 8.310 nan 0.000 0.473 187 T N 0.253 114.671 114.554 -0.227 0.000 3.129 187 T HA 0.236 4.586 4.350 -0.001 0.000 0.251 187 T C 0.820 175.287 174.700 -0.389 0.000 1.117 187 T CA 0.411 62.363 62.100 -0.246 0.000 1.034 187 T CB -0.052 68.697 68.868 -0.197 0.000 0.968 187 T HN 0.495 nan 8.240 nan 0.000 0.526 188 T N -0.789 113.451 114.554 -0.523 0.000 2.773 188 T HA 0.529 4.878 4.350 -0.001 0.000 0.278 188 T C -0.113 174.127 174.700 -0.767 0.000 1.011 188 T CA -0.912 60.701 62.100 -0.813 0.000 1.014 188 T CB 0.608 68.885 68.868 -0.984 0.000 1.293 188 T HN -0.036 nan 8.240 nan 0.000 0.554 189 F N 0.658 120.287 119.950 -0.535 0.000 2.333 189 F HA 0.152 4.679 4.527 -0.001 0.000 0.300 189 F C 0.724 176.360 175.800 -0.273 0.000 1.083 189 F CA 0.317 58.120 58.000 -0.329 0.000 1.395 189 F CB -0.587 38.364 39.000 -0.082 0.000 1.056 189 F HN 0.463 nan 8.300 nan 0.000 0.529 190 Y N -3.556 116.575 120.300 -0.282 0.000 2.605 190 Y HA 0.747 5.296 4.550 -0.001 0.000 0.343 190 Y C -0.272 175.568 175.900 -0.100 0.000 1.036 190 Y CA -2.518 55.355 58.100 -0.378 0.000 1.065 190 Y CB 0.626 38.574 38.460 -0.854 0.000 1.288 190 Y HN -0.358 nan 8.280 nan 0.000 0.481 191 S N 0.557 116.404 115.700 0.245 0.000 2.525 191 S HA 0.507 4.977 4.470 -0.001 0.000 0.290 191 S C -0.677 174.196 174.600 0.454 0.000 1.152 191 S CA -0.774 57.584 58.200 0.263 0.000 1.072 191 S CB 1.144 64.470 63.200 0.210 0.000 1.027 191 S HN 0.677 nan 8.310 nan 0.000 0.500 192 T N 2.641 117.421 114.554 0.378 0.000 2.817 192 T HA 0.365 4.714 4.350 -0.001 0.000 0.293 192 T C -0.243 174.508 174.700 0.086 0.000 0.964 192 T CA -0.404 61.855 62.100 0.265 0.000 1.085 192 T CB 0.624 69.616 68.868 0.207 0.000 0.921 192 T HN 0.313 nan 8.240 nan 0.000 0.502 193 V N 4.871 124.725 119.914 -0.100 0.000 2.370 193 V HA 0.609 4.729 4.120 -0.001 0.000 0.279 193 V C 0.663 176.674 176.094 -0.140 0.000 1.029 193 V CA -0.663 61.625 62.300 -0.019 0.000 0.870 193 V CB 1.061 32.886 31.823 0.003 0.000 0.984 193 V HN 1.155 nan 8.190 nan 0.000 0.451 194 T N 2.794 117.325 114.554 -0.039 0.000 2.831 194 T HA 0.803 5.152 4.350 -0.001 0.000 0.287 194 T C -0.884 173.816 174.700 0.000 0.000 1.070 194 T CA -0.897 61.154 62.100 -0.081 0.000 1.010 194 T CB 1.716 70.527 68.868 -0.096 0.000 1.264 194 T HN 0.282 nan 8.240 nan 0.000 0.532 195 L N 1.825 123.043 121.223 -0.009 0.000 2.362 195 L HA 0.752 5.092 4.340 -0.001 0.000 0.275 195 L C -0.105 176.767 176.870 0.003 0.000 0.998 195 L CA -0.625 54.229 54.840 0.023 0.000 0.820 195 L CB 1.977 44.057 42.059 0.034 0.000 1.270 195 L HN 1.136 nan 8.230 nan 0.000 0.415 196 S N 1.372 117.079 115.700 0.013 0.000 2.688 196 S HA 0.437 4.907 4.470 -0.001 0.000 0.275 196 S C -0.697 173.906 174.600 0.005 0.000 1.175 196 S CA -0.817 57.382 58.200 -0.002 0.000 0.818 196 S CB 1.667 64.858 63.200 -0.015 0.000 1.157 196 S HN 0.292 nan 8.310 nan 0.000 0.482 197 V N 1.020 120.932 119.914 -0.003 0.000 2.720 197 V HA 0.130 4.249 4.120 -0.001 0.000 0.307 197 V C 0.198 176.296 176.094 0.007 0.000 1.071 197 V CA -0.202 62.098 62.300 0.000 0.000 1.199 197 V CB -0.492 31.327 31.823 -0.006 0.000 0.900 197 V HN 1.040 nan 8.190 nan 0.000 0.494 198 c N 7.294 125.903 118.600 0.016 0.000 2.423 198 c HA 0.254 4.823 4.570 -0.001 0.000 0.378 198 c C 1.016 175.116 174.090 0.017 0.000 1.068 198 c CA -0.047 56.297 56.329 0.026 0.000 1.371 198 c CB -1.945 40.587 42.510 0.036 0.000 1.856 198 c HN 1.021 nan 8.230 nan 0.000 0.523 199 D N -0.168 120.236 120.400 0.007 0.000 2.433 199 D HA 0.199 4.838 4.640 -0.001 0.000 0.211 199 D C 1.459 177.759 176.300 0.001 0.000 1.114 199 D CA 0.506 54.507 54.000 0.001 0.000 0.837 199 D CB -0.204 40.590 40.800 -0.009 0.000 0.984 199 D HN 0.614 nan 8.370 nan 0.000 0.505 200 G N 0.268 109.071 108.800 0.005 0.000 2.198 200 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.260 200 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.260 200 G C 0.552 175.437 174.900 -0.025 0.000 1.025 200 G CA 0.112 45.214 45.100 0.003 0.000 0.769 200 G HN 0.813 nan 8.290 nan 0.000 0.507 201 A N -0.113 122.679 122.820 -0.047 0.000 2.483 201 A HA 0.680 4.999 4.320 -0.001 0.000 0.238 201 A C 1.160 178.679 177.584 -0.109 0.000 1.070 201 A CA 1.306 53.300 52.037 -0.071 0.000 0.770 201 A CB 0.324 19.275 19.000 -0.082 0.000 1.008 201 A HN 1.825 nan 8.150 nan 0.000 0.497 202 T N -0.065 114.427 114.554 -0.103 0.000 3.658 202 T HA 0.441 4.791 4.350 -0.001 0.000 0.245 202 T C -0.604 174.025 174.700 -0.118 0.000 1.292 202 T CA -0.648 61.376 62.100 -0.126 0.000 1.598 202 T CB 0.004 68.827 68.868 -0.076 0.000 0.861 202 T HN 0.580 nan 8.240 nan 0.000 0.663 203 E N 1.691 121.805 120.200 -0.143 0.000 2.232 203 E HA 0.385 4.734 4.350 -0.001 0.000 0.264 203 E C -1.993 174.525 176.600 -0.137 0.000 0.973 203 E CA -2.623 53.707 56.400 -0.116 0.000 0.849 203 E CB 1.695 31.335 29.700 -0.100 0.000 1.198 203 E HN 0.026 nan 8.360 nan 0.000 0.407 204 P HA -0.155 nan 4.420 nan 0.000 0.216 204 P C 1.065 178.301 177.300 -0.107 0.000 1.150 204 P CA 1.705 64.749 63.100 -0.092 0.000 0.843 204 P CB 0.299 31.960 31.700 -0.065 0.000 0.787 205 S N -2.869 112.766 115.700 -0.109 0.000 2.540 205 S HA 0.178 4.648 4.470 -0.001 0.000 0.218 205 S C 0.711 175.225 174.600 -0.143 0.000 0.977 205 S CA -0.373 57.764 58.200 -0.106 0.000 0.918 205 S CB -0.062 63.091 63.200 -0.078 0.000 0.806 205 S HN -0.018 nan 8.310 nan 0.000 0.496 206 R N 0.656 121.038 120.500 -0.195 0.000 2.658 206 R HA 0.342 4.681 4.340 -0.001 0.000 0.287 206 R C -2.666 173.434 176.300 -0.333 0.000 1.209 206 R CA -0.104 55.852 56.100 -0.241 0.000 1.046 206 R CB 0.989 31.199 30.300 -0.150 0.000 1.247 206 R HN 0.188 nan 8.270 nan 0.000 0.405 207 D N 2.361 122.408 120.400 -0.588 0.000 2.671 207 D HA 0.244 4.883 4.640 -0.001 0.000 0.232 207 D C -0.462 175.440 176.300 -0.662 0.000 1.114 207 D CA -0.287 53.319 54.000 -0.657 0.000 0.858 207 D CB 2.336 42.600 40.800 -0.894 0.000 1.544 207 D HN 0.658 nan 8.370 nan 0.000 0.471 208 Q N 0.480 120.095 119.800 -0.308 0.000 2.118 208 Q HA 0.173 4.513 4.340 -0.001 0.000 0.219 208 Q C -0.197 175.830 176.000 0.044 0.000 0.794 208 Q CA -0.169 55.602 55.803 -0.054 0.000 1.035 208 Q CB 1.251 30.006 28.738 0.027 0.000 1.177 208 Q HN 0.493 nan 8.270 nan 0.000 0.478 209 T N -2.009 112.481 114.554 -0.107 0.000 2.837 209 T HA 0.547 4.896 4.350 -0.001 0.000 0.285 209 T C -0.716 173.796 174.700 -0.314 0.000 0.984 209 T CA -0.492 61.571 62.100 -0.061 0.000 1.049 209 T CB 1.014 69.857 68.868 -0.042 0.000 0.947 209 T HN 0.103 nan 8.240 nan 0.000 0.472 210 W N 1.081 122.299 121.300 -0.136 0.000 2.864 210 W HA 0.618 5.277 4.660 -0.001 0.000 0.343 210 W C -1.353 175.037 176.519 -0.214 0.000 1.109 210 W CA -1.121 56.049 57.345 -0.292 0.000 1.192 210 W CB 1.531 30.880 29.460 -0.184 0.000 1.426 210 W HN 0.593 nan 8.180 nan 0.000 0.529 211 Y N 1.427 121.870 120.300 0.238 0.000 2.409 211 Y HA 0.549 5.098 4.550 -0.001 0.000 0.339 211 Y C 0.031 176.011 175.900 0.134 0.000 1.033 211 Y CA -1.833 56.353 58.100 0.143 0.000 1.094 211 Y CB 0.647 39.158 38.460 0.086 0.000 1.210 211 Y HN 0.010 nan 8.280 nan 0.000 0.456 212 L N 3.607 124.983 121.223 0.255 0.000 2.295 212 L HA 0.642 4.981 4.340 -0.001 0.000 0.288 212 L C 0.248 177.212 176.870 0.158 0.000 1.079 212 L CA -0.304 54.632 54.840 0.160 0.000 0.830 212 L CB -0.072 42.047 42.059 0.099 0.000 1.200 212 L HN 0.801 nan 8.230 nan 0.000 0.438 213 A N 5.758 128.677 122.820 0.164 0.000 2.387 213 A HA 0.922 5.242 4.320 -0.001 0.000 0.303 213 A C -2.632 175.026 177.584 0.123 0.000 1.145 213 A CA -1.827 50.295 52.037 0.142 0.000 0.801 213 A CB 1.169 20.271 19.000 0.171 0.000 1.342 213 A HN 0.376 nan 8.150 nan 0.000 0.440 214 P HA 0.247 nan 4.420 nan 0.000 0.269 214 P C -2.473 174.893 177.300 0.111 0.000 1.215 214 P CA -0.796 62.361 63.100 0.094 0.000 0.780 214 P CB 0.025 31.766 31.700 0.067 0.000 0.898 215 P HA 0.005 nan 4.420 nan 0.000 0.274 215 P C -0.659 176.687 177.300 0.076 0.000 1.246 215 P CA -0.065 63.111 63.100 0.126 0.000 0.795 215 P CB 0.415 32.215 31.700 0.165 0.000 1.006 216 V N 0.396 120.340 119.914 0.050 0.000 2.299 216 V HA 0.449 4.568 4.120 -0.001 0.000 0.255 216 V C 0.139 176.233 176.094 0.001 0.000 1.100 216 V CA -0.004 62.309 62.300 0.022 0.000 0.938 216 V CB -0.970 30.860 31.823 0.010 0.000 1.139 216 V HN 0.315 nan 8.190 nan 0.000 0.490 217 L N 1.798 123.027 121.223 0.010 0.000 2.479 217 L HA 0.587 4.927 4.340 -0.001 0.000 0.255 217 L C -0.076 176.798 176.870 0.007 0.000 1.026 217 L CA -0.861 53.978 54.840 -0.001 0.000 0.842 217 L CB 2.479 44.543 42.059 0.008 0.000 1.444 217 L HN 0.363 nan 8.230 nan 0.000 0.409 218 E N 1.329 121.529 120.200 0.002 0.000 2.384 218 E HA 0.369 4.719 4.350 -0.001 0.000 0.266 218 E C -0.515 176.094 176.600 0.015 0.000 1.012 218 E CA -0.078 56.326 56.400 0.006 0.000 0.901 218 E CB 1.670 31.371 29.700 0.001 0.000 0.967 218 E HN 0.558 nan 8.360 nan 0.000 0.435 219 A N 2.979 125.809 122.820 0.017 0.000 2.324 219 A HA 0.510 4.830 4.320 -0.001 0.000 0.330 219 A C -0.237 177.358 177.584 0.018 0.000 1.165 219 A CA -0.572 51.479 52.037 0.022 0.000 0.813 219 A CB 1.144 20.158 19.000 0.023 0.000 1.197 219 A HN 0.456 nan 8.150 nan 0.000 0.484 220 T N 2.059 116.625 114.554 0.020 0.000 2.779 220 T HA 0.571 4.921 4.350 -0.001 0.000 0.280 220 T C 0.352 175.062 174.700 0.016 0.000 0.987 220 T CA 0.121 62.231 62.100 0.017 0.000 0.966 220 T CB 1.282 70.161 68.868 0.018 0.000 0.933 220 T HN 1.080 nan 8.240 nan 0.000 0.442 221 A N 2.341 125.168 122.820 0.013 0.000 2.477 221 A HA 0.405 4.725 4.320 -0.001 0.000 0.246 221 A C 1.199 178.790 177.584 0.012 0.000 1.078 221 A CA -0.405 51.639 52.037 0.012 0.000 0.770 221 A CB -0.029 18.977 19.000 0.009 0.000 1.011 221 A HN 1.055 nan 8.150 nan 0.000 0.494 222 V N 0.667 120.588 119.914 0.012 0.000 3.176 222 V HA 0.154 4.273 4.120 -0.001 0.000 0.332 222 V C 0.552 176.652 176.094 0.010 0.000 1.414 222 V CA -0.312 61.995 62.300 0.011 0.000 1.133 222 V CB -1.499 30.332 31.823 0.013 0.000 1.088 222 V HN 0.874 nan 8.190 nan 0.000 0.473 223 N N 0.000 118.705 118.700 0.009 0.000 1.763 223 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 223 N CA 0.000 53.054 53.050 0.007 0.000 0.885 223 N CB 0.000 38.491 38.487 0.006 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667