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 2jt6_1_A DATA FIRST_RESID 88 DATA SEQUENCE GIPKWRKTHL TYRIVNYTPD LPKDAVDSAV EKALKVWEEV TPLTFSRLYE DATA SEQUENCE GEADIMISFA VREHGDFYPF DGPGNVLAHA YAPGPGINGD AHFDDDEQWT DATA SEQUENCE KDTTGTNLFL VAAHEIGHSL GLFHSANTEA LMYPLYHSLT DLTRFRLSQD DATA SEQUENCE DINGIQSLYG 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.853 3.960 -0.178 0.000 0.244 88 G C 0.000 174.851 174.900 -0.082 0.000 0.946 88 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 89 I N 3.188 123.727 120.570 -0.052 0.000 2.700 89 I HA 0.406 4.559 4.170 -0.028 0.000 0.272 89 I C -2.149 173.943 176.117 -0.041 0.000 1.293 89 I CA -1.790 59.485 61.300 -0.042 0.000 0.989 89 I CB 1.985 39.950 38.000 -0.057 0.000 1.301 89 I HN -0.242 nan 8.210 nan 0.000 0.525 90 P HA 0.252 4.646 4.420 -0.043 0.000 0.312 90 P C 0.103 177.353 177.300 -0.083 0.000 1.308 90 P CA -1.041 62.054 63.100 -0.008 0.000 0.743 90 P CB 0.737 32.495 31.700 0.096 0.000 1.364 91 K N 0.077 120.426 120.400 -0.085 0.000 2.315 91 K HA -0.082 4.062 4.320 -0.294 0.000 0.281 91 K C 0.792 177.415 176.600 0.038 0.000 1.086 91 K CA 0.466 56.687 56.287 -0.111 0.000 1.042 91 K CB -1.855 30.650 32.500 0.008 0.000 0.949 91 K HN 0.070 nan 8.250 nan 0.000 0.450 92 W N 1.926 123.206 121.300 -0.033 0.000 4.973 92 W HA -0.374 4.275 4.660 -0.019 0.000 0.350 92 W C 0.142 176.646 176.519 -0.026 0.000 1.280 92 W CA -0.001 57.327 57.345 -0.028 0.000 0.854 92 W CB -1.347 28.092 29.460 -0.034 0.000 2.367 92 W HN 0.445 nan 8.180 nan 0.000 1.511 93 R N -1.326 119.235 120.500 0.103 0.000 3.951 93 R HA -0.286 4.094 4.340 0.067 0.000 0.352 93 R C 0.313 176.657 176.300 0.074 0.000 1.178 93 R CA 0.521 56.671 56.100 0.084 0.000 0.949 93 R CB -1.441 28.910 30.300 0.086 0.000 1.452 93 R HN 0.331 nan 8.270 nan 0.000 0.540 94 K N 0.702 121.124 120.400 0.036 0.000 2.248 94 K HA 0.247 4.527 4.320 -0.066 0.000 0.281 94 K C 0.449 176.971 176.600 -0.131 0.000 1.054 94 K CA -0.365 55.870 56.287 -0.086 0.000 0.903 94 K CB 0.888 33.276 32.500 -0.187 0.000 1.077 94 K HN -0.276 nan 8.250 nan 0.000 0.474 95 T N 3.337 117.825 114.554 -0.111 0.000 3.014 95 T HA -0.068 4.041 4.350 -0.401 0.000 0.263 95 T C 0.041 174.553 174.700 -0.312 0.000 1.078 95 T CA 0.743 62.704 62.100 -0.231 0.000 1.135 95 T CB 0.202 69.037 68.868 -0.056 0.000 0.895 95 T HN 0.321 nan 8.240 nan 0.000 0.480 96 H N 1.974 120.921 119.070 -0.206 0.000 2.541 96 H HA 0.526 4.869 4.556 -0.354 0.000 0.316 96 H C 0.079 175.345 175.328 -0.104 0.000 1.043 96 H CA -0.928 54.996 56.048 -0.206 0.000 1.232 96 H CB 0.164 29.863 29.762 -0.104 0.000 1.406 96 H HN -0.510 nan 8.280 nan 0.000 0.469 97 L N 4.400 125.587 121.223 -0.061 0.000 2.362 97 L HA 0.316 4.695 4.340 0.066 0.000 0.271 97 L C 0.282 177.374 176.870 0.371 0.000 1.002 97 L CA -0.330 54.606 54.840 0.160 0.000 0.818 97 L CB 1.598 43.830 42.059 0.289 0.000 1.298 97 L HN 0.113 nan 8.230 nan 0.000 0.420 98 T N 0.994 115.715 114.554 0.278 0.000 2.859 98 T HA 0.357 4.909 4.350 0.336 0.000 0.281 98 T C -0.114 174.752 174.700 0.276 0.000 1.005 98 T CA -1.123 61.135 62.100 0.264 0.000 1.025 98 T CB 0.694 69.641 68.868 0.132 0.000 0.977 98 T HN -0.006 nan 8.240 nan 0.000 0.458 99 Y N 2.962 123.300 120.300 0.063 0.000 2.462 99 Y HA 0.521 5.069 4.550 -0.004 0.000 0.346 99 Y C -0.353 175.520 175.900 -0.045 0.000 0.976 99 Y CA -1.755 56.342 58.100 -0.004 0.000 1.044 99 Y CB 1.127 39.560 38.460 -0.045 0.000 1.230 99 Y HN -0.200 nan 8.280 nan 0.000 0.455 100 R N 4.225 124.689 120.500 -0.061 0.000 2.534 100 R HA 0.416 4.541 4.340 -0.358 0.000 0.301 100 R C 0.288 176.466 176.300 -0.205 0.000 0.961 100 R CA -0.345 55.617 56.100 -0.229 0.000 0.871 100 R CB 1.625 31.806 30.300 -0.199 0.000 1.170 100 R HN 0.231 nan 8.270 nan 0.000 0.446 101 I N 5.628 125.991 120.570 -0.345 0.000 2.322 101 I HA 0.073 4.190 4.170 -0.089 0.000 0.292 101 I C 0.564 176.522 176.117 -0.265 0.000 1.060 101 I CA -0.377 60.791 61.300 -0.220 0.000 1.309 101 I CB 0.087 38.007 38.000 -0.133 0.000 1.415 101 I HN 0.404 nan 8.210 nan 0.000 0.492 102 V N 6.783 126.660 119.914 -0.062 0.000 3.111 102 V HA 0.348 4.547 4.120 0.133 0.000 0.343 102 V C -0.670 175.541 176.094 0.195 0.000 1.417 102 V CA -0.848 61.504 62.300 0.087 0.000 1.142 102 V CB -1.040 30.843 31.823 0.099 0.000 1.114 102 V HN 0.294 nan 8.190 nan 0.000 0.520 103 N N 1.591 120.340 118.700 0.081 0.000 2.509 103 N HA 0.055 4.777 4.740 -0.030 0.000 0.280 103 N C -1.089 174.343 175.510 -0.130 0.000 1.306 103 N CA -0.296 52.724 53.050 -0.051 0.000 0.782 103 N CB 1.039 39.486 38.487 -0.066 0.000 1.493 103 N HN -0.536 nan 8.380 nan 0.000 0.498 104 Y N -3.358 116.845 120.300 -0.161 0.000 3.008 104 Y HA 0.209 4.643 4.550 -0.193 0.000 0.306 104 Y C -1.639 174.127 175.900 -0.223 0.000 1.643 104 Y CA -0.706 57.274 58.100 -0.201 0.000 1.087 104 Y CB 0.075 38.422 38.460 -0.189 0.000 1.760 104 Y HN -0.224 nan 8.280 nan 0.000 0.438 105 T N 3.218 117.895 114.554 0.206 0.000 3.011 105 T HA 0.503 4.937 4.350 0.140 0.000 0.303 105 T C -1.744 173.076 174.700 0.201 0.000 0.997 105 T CA -2.276 59.914 62.100 0.151 0.000 1.007 105 T CB 1.641 70.548 68.868 0.064 0.000 1.017 105 T HN -0.043 nan 8.240 nan 0.000 0.443 106 P HA 0.226 4.686 4.420 0.067 0.000 0.236 106 P C 0.476 177.838 177.300 0.104 0.000 1.177 106 P CA 0.918 64.100 63.100 0.137 0.000 0.773 106 P CB 0.560 32.356 31.700 0.161 0.000 0.878 107 D N -0.848 119.637 120.400 0.142 0.000 2.338 107 D HA 0.123 4.813 4.640 0.083 0.000 0.224 107 D C 0.827 177.179 176.300 0.088 0.000 0.967 107 D CA 0.594 54.661 54.000 0.112 0.000 0.896 107 D CB 0.187 41.073 40.800 0.143 0.000 1.028 107 D HN 0.067 nan 8.370 nan 0.000 0.493 108 L N 0.734 122.017 121.223 0.100 0.000 2.304 108 L HA 0.462 4.834 4.340 0.053 0.000 0.268 108 L C -1.992 174.901 176.870 0.037 0.000 1.010 108 L CA -1.973 52.907 54.840 0.067 0.000 0.813 108 L CB 1.447 43.556 42.059 0.084 0.000 1.315 108 L HN -0.458 nan 8.230 nan 0.000 0.445 109 P HA 0.034 4.450 4.420 -0.006 0.000 0.274 109 P C 0.355 177.655 177.300 -0.001 0.000 1.264 109 P CA 0.042 63.143 63.100 0.002 0.000 0.795 109 P CB 0.872 32.570 31.700 -0.003 0.000 1.064 110 K N 0.382 120.776 120.400 -0.009 0.000 2.366 110 K HA 0.007 4.324 4.320 -0.004 0.000 0.198 110 K C 1.589 178.185 176.600 -0.008 0.000 1.044 110 K CA 0.518 56.800 56.287 -0.007 0.000 0.973 110 K CB -0.330 32.166 32.500 -0.007 0.000 0.767 110 K HN 0.248 nan 8.250 nan 0.000 0.475 111 D N 0.362 120.756 120.400 -0.009 0.000 2.219 111 D HA -0.129 4.506 4.640 -0.007 0.000 0.205 111 D C 2.474 178.762 176.300 -0.019 0.000 0.970 111 D CA 0.493 54.485 54.000 -0.013 0.000 0.851 111 D CB 0.219 41.009 40.800 -0.017 0.000 0.943 111 D HN 0.258 nan 8.370 nan 0.000 0.488 112 A N 1.081 123.891 122.820 -0.016 0.000 1.930 112 A HA -0.071 4.240 4.320 -0.015 0.000 0.217 112 A C 1.920 179.480 177.584 -0.040 0.000 1.175 112 A CA 1.013 53.043 52.037 -0.013 0.000 0.627 112 A CB -0.672 18.337 19.000 0.015 0.000 0.815 112 A HN 0.157 nan 8.150 nan 0.000 0.443 113 V N -0.287 119.585 119.914 -0.070 0.000 2.436 113 V HA 0.096 4.079 4.120 -0.228 0.000 0.240 113 V C 1.190 177.225 176.094 -0.097 0.000 1.040 113 V CA 0.630 62.839 62.300 -0.150 0.000 1.052 113 V CB -0.379 31.336 31.823 -0.180 0.000 0.707 113 V HN -0.205 nan 8.190 nan 0.000 0.469 114 D N 0.922 121.300 120.400 -0.037 0.000 2.092 114 D HA -0.099 4.544 4.640 0.005 0.000 0.193 114 D C 1.021 177.337 176.300 0.028 0.000 0.994 114 D CA 1.198 55.201 54.000 0.005 0.000 0.828 114 D CB 0.536 41.351 40.800 0.025 0.000 0.963 114 D HN 0.250 nan 8.370 nan 0.000 0.450 115 S N 0.165 115.877 115.700 0.019 0.000 2.399 115 S HA -0.200 4.300 4.470 0.049 0.000 0.231 115 S C 1.967 176.604 174.600 0.061 0.000 1.022 115 S CA 0.105 58.324 58.200 0.032 0.000 0.983 115 S CB -0.113 63.087 63.200 0.000 0.000 0.803 115 S HN -0.030 nan 8.310 nan 0.000 0.480 116 A N 2.310 125.164 122.820 0.056 0.000 1.877 116 A HA -0.112 4.401 4.320 0.322 0.000 0.216 116 A C 1.688 179.317 177.584 0.076 0.000 1.186 116 A CA 1.114 53.234 52.037 0.139 0.000 0.620 116 A CB -0.532 18.508 19.000 0.068 0.000 0.822 116 A HN -0.177 nan 8.150 nan 0.000 0.443 117 V N 0.531 120.448 119.914 0.005 0.000 2.287 117 V HA -0.343 3.765 4.120 -0.019 0.000 0.248 117 V C 1.672 177.744 176.094 -0.036 0.000 1.053 117 V CA 0.507 62.803 62.300 -0.006 0.000 1.027 117 V CB 0.164 32.008 31.823 0.034 0.000 0.646 117 V HN -0.081 nan 8.190 nan 0.000 0.447 118 E N 0.649 120.877 120.200 0.047 0.000 2.047 118 E HA -0.116 4.187 4.350 -0.079 0.000 0.191 118 E C 1.931 178.529 176.600 -0.004 0.000 0.987 118 E CA 0.630 57.050 56.400 0.032 0.000 0.799 118 E CB 0.324 30.108 29.700 0.140 0.000 0.752 118 E HN 0.142 nan 8.360 nan 0.000 0.449 119 K N 0.015 120.461 120.400 0.077 0.000 2.097 119 K HA -0.161 4.225 4.320 0.109 0.000 0.206 119 K C 2.428 179.071 176.600 0.071 0.000 1.049 119 K CA 0.247 56.622 56.287 0.146 0.000 0.933 119 K CB -0.363 32.344 32.500 0.346 0.000 0.717 119 K HN 0.150 nan 8.250 nan 0.000 0.442 120 A N 1.016 123.836 122.820 0.001 0.000 1.898 120 A HA -0.151 4.062 4.320 -0.178 0.000 0.216 120 A C 1.284 178.795 177.584 -0.121 0.000 1.181 120 A CA 0.670 52.643 52.037 -0.106 0.000 0.620 120 A CB -0.195 18.761 19.000 -0.072 0.000 0.819 120 A HN -0.127 nan 8.150 nan 0.000 0.442 121 L N 0.275 121.370 121.223 -0.212 0.000 2.017 121 L HA -0.204 3.891 4.340 -0.409 0.000 0.208 121 L C 1.783 178.472 176.870 -0.302 0.000 1.073 121 L CA 0.650 55.224 54.840 -0.443 0.000 0.745 121 L CB -0.529 40.986 42.059 -0.906 0.000 0.894 121 L HN 0.162 nan 8.230 nan 0.000 0.432 122 K N -1.201 119.107 120.400 -0.154 0.000 2.418 122 K HA -0.100 4.261 4.320 0.069 0.000 0.195 122 K C 1.599 178.204 176.600 0.007 0.000 1.035 122 K CA 0.100 56.387 56.287 0.000 0.000 1.003 122 K CB -0.206 32.322 32.500 0.048 0.000 0.793 122 K HN 0.041 nan 8.250 nan 0.000 0.494 123 V N 1.272 121.128 119.914 -0.096 0.000 2.594 123 V HA -0.126 3.938 4.120 -0.095 0.000 0.253 123 V C 1.329 177.248 176.094 -0.291 0.000 1.069 123 V CA 0.895 63.067 62.300 -0.213 0.000 1.082 123 V CB -0.184 31.442 31.823 -0.329 0.000 0.680 123 V HN 0.236 nan 8.190 nan 0.000 0.469 124 W N 1.134 122.436 121.300 0.004 0.000 2.737 124 W HA 0.059 4.733 4.660 0.022 0.000 0.262 124 W C 2.774 179.355 176.519 0.104 0.000 1.282 124 W CA -0.398 56.968 57.345 0.036 0.000 1.386 124 W CB -0.057 29.414 29.460 0.018 0.000 1.099 124 W HN -0.057 nan 8.180 nan 0.000 0.621 125 E N 2.271 122.656 120.200 0.309 0.000 2.152 125 E HA -0.135 4.390 4.350 0.293 0.000 0.192 125 E C 1.730 178.424 176.600 0.157 0.000 0.983 125 E CA 1.117 57.675 56.400 0.265 0.000 0.818 125 E CB 0.013 29.877 29.700 0.273 0.000 0.758 125 E HN 0.430 nan 8.360 nan 0.000 0.467 126 E N 0.134 120.395 120.200 0.103 0.000 2.427 126 E HA -0.076 4.313 4.350 0.065 0.000 0.196 126 E C 1.584 178.214 176.600 0.051 0.000 1.028 126 E CA -0.137 56.297 56.400 0.057 0.000 0.864 126 E CB 0.261 29.972 29.700 0.018 0.000 0.813 126 E HN 0.431 nan 8.360 nan 0.000 0.514 127 V N 0.388 120.356 119.914 0.090 0.000 3.151 127 V HA 0.075 4.230 4.120 0.059 0.000 0.241 127 V C -0.335 175.854 176.094 0.158 0.000 1.173 127 V CA 0.928 63.290 62.300 0.103 0.000 1.154 127 V CB 0.706 32.589 31.823 0.101 0.000 0.898 127 V HN 0.028 nan 8.190 nan 0.000 0.473 128 T N -0.866 113.817 114.554 0.215 0.000 2.907 128 T HA 0.357 4.823 4.350 0.192 0.000 0.292 128 T C -2.637 172.186 174.700 0.205 0.000 1.043 128 T CA -2.891 59.344 62.100 0.226 0.000 1.003 128 T CB 1.140 70.173 68.868 0.275 0.000 1.084 128 T HN -0.704 nan 8.240 nan 0.000 0.483 129 P HA 0.053 4.543 4.420 0.117 0.000 0.238 129 P C -0.330 176.959 177.300 -0.018 0.000 1.714 129 P CA -0.331 62.877 63.100 0.180 0.000 0.908 129 P CB -0.714 31.144 31.700 0.264 0.000 1.893 130 L N 1.231 122.364 121.223 -0.150 0.000 2.357 130 L HA 0.219 4.045 4.340 -0.857 0.000 0.273 130 L C 0.636 177.190 176.870 -0.528 0.000 1.080 130 L CA -0.511 54.013 54.840 -0.527 0.000 0.803 130 L CB 0.757 42.573 42.059 -0.405 0.000 1.174 130 L HN -0.529 nan 8.230 nan 0.000 0.443 131 T N 2.962 117.064 114.554 -0.754 0.000 2.807 131 T HA 0.347 4.538 4.350 -0.264 0.000 0.279 131 T C -0.613 173.680 174.700 -0.678 0.000 0.993 131 T CA -0.148 61.662 62.100 -0.482 0.000 0.970 131 T CB 0.488 69.232 68.868 -0.208 0.000 0.950 131 T HN -0.291 nan 8.240 nan 0.000 0.441 132 F N 3.447 123.451 119.950 0.090 0.000 2.650 132 F HA 0.829 5.451 4.527 0.158 0.000 0.320 132 F C -0.006 175.917 175.800 0.204 0.000 1.091 132 F CA -1.161 56.939 58.000 0.167 0.000 0.962 132 F CB 2.049 41.159 39.000 0.184 0.000 1.363 132 F HN 0.219 nan 8.300 nan 0.000 0.482 133 S N 1.432 117.402 115.700 0.450 0.000 2.572 133 S HA 0.211 4.798 4.470 0.194 0.000 0.274 133 S C -1.067 173.480 174.600 -0.088 0.000 1.150 133 S CA -0.645 57.672 58.200 0.194 0.000 0.944 133 S CB 1.292 64.556 63.200 0.106 0.000 1.071 133 S HN 0.162 nan 8.310 nan 0.000 0.479 134 R N 5.358 125.668 120.500 -0.317 0.000 2.255 134 R HA 0.553 4.151 4.340 -1.236 0.000 0.326 134 R C -0.131 175.980 176.300 -0.314 0.000 0.986 134 R CA -0.356 55.301 56.100 -0.738 0.000 0.847 134 R CB 0.276 30.145 30.300 -0.718 0.000 1.111 134 R HN 0.158 nan 8.270 nan 0.000 0.452 135 L N 3.622 124.678 121.223 -0.278 0.000 2.205 135 L HA 0.469 4.786 4.340 -0.039 0.000 0.242 135 L C -0.189 176.634 176.870 -0.079 0.000 1.115 135 L CA -0.928 53.854 54.840 -0.096 0.000 0.987 135 L CB 0.160 42.195 42.059 -0.040 0.000 1.568 135 L HN 0.140 nan 8.230 nan 0.000 0.450 136 Y N 0.277 120.550 120.300 -0.045 0.000 2.563 136 Y HA 0.192 4.730 4.550 -0.019 0.000 0.273 136 Y C 1.644 177.542 175.900 -0.003 0.000 1.034 136 Y CA -0.259 57.829 58.100 -0.020 0.000 1.217 136 Y CB 0.801 39.253 38.460 -0.015 0.000 1.380 136 Y HN 0.237 nan 8.280 nan 0.000 0.568 137 E N 1.273 121.562 120.200 0.149 0.000 2.365 137 E HA -0.305 4.099 4.350 0.089 0.000 0.252 137 E C 2.214 178.876 176.600 0.102 0.000 1.017 137 E CA 1.458 57.917 56.400 0.098 0.000 1.051 137 E CB -0.481 29.253 29.700 0.056 0.000 0.978 137 E HN 0.496 nan 8.360 nan 0.000 0.523 138 G N -0.350 108.496 108.800 0.077 0.000 2.920 138 G HA2 0.065 4.083 3.960 0.097 0.000 0.215 138 G HA3 0.065 4.059 3.960 0.057 0.000 0.215 138 G C -0.847 174.085 174.900 0.052 0.000 1.523 138 G CA -0.407 44.736 45.100 0.072 0.000 0.667 138 G HN -0.060 nan 8.290 nan 0.000 1.029 139 E N 1.503 121.723 120.200 0.033 0.000 2.367 139 E HA 0.168 4.527 4.350 0.014 0.000 0.292 139 E C -0.795 175.816 176.600 0.018 0.000 0.900 139 E CA 0.138 56.551 56.400 0.021 0.000 0.807 139 E CB 1.319 31.033 29.700 0.024 0.000 1.337 139 E HN -0.064 nan 8.360 nan 0.000 0.394 140 A N 4.087 126.914 122.820 0.011 0.000 2.240 140 A HA 0.262 4.600 4.320 0.031 0.000 0.292 140 A C 0.523 178.136 177.584 0.048 0.000 1.121 140 A CA -0.702 51.352 52.037 0.028 0.000 0.851 140 A CB 0.791 19.800 19.000 0.016 0.000 1.167 140 A HN 0.148 nan 8.150 nan 0.000 0.503 141 D N -1.087 119.356 120.400 0.073 0.000 2.127 141 D HA -0.190 4.487 4.640 0.061 0.000 0.190 141 D C 0.864 177.211 176.300 0.078 0.000 1.000 141 D CA 0.976 55.024 54.000 0.079 0.000 0.839 141 D CB 0.246 41.108 40.800 0.103 0.000 0.955 141 D HN -0.124 nan 8.370 nan 0.000 0.446 142 I N 1.658 122.290 120.570 0.102 0.000 2.297 142 I HA 0.167 4.365 4.170 0.047 0.000 0.291 142 I C 0.411 176.568 176.117 0.067 0.000 1.033 142 I CA -0.523 60.824 61.300 0.077 0.000 1.253 142 I CB 0.107 38.153 38.000 0.076 0.000 1.396 142 I HN -0.191 nan 8.210 nan 0.000 0.476 143 M N 8.783 128.397 119.600 0.023 0.000 2.072 143 M HA 0.410 4.894 4.480 0.008 0.000 0.331 143 M C -0.503 175.789 176.300 -0.013 0.000 1.004 143 M CA -0.478 54.824 55.300 0.003 0.000 0.952 143 M CB 0.613 33.210 32.600 -0.004 0.000 1.511 143 M HN 0.355 nan 8.290 nan 0.000 0.422 144 I N 7.230 127.812 120.570 0.020 0.000 2.291 144 I HA 0.307 4.503 4.170 0.042 0.000 0.290 144 I C 0.209 176.372 176.117 0.078 0.000 1.050 144 I CA -1.075 60.262 61.300 0.062 0.000 1.245 144 I CB -1.714 36.351 38.000 0.108 0.000 1.405 144 I HN 0.253 nan 8.210 nan 0.000 0.478 145 S N 6.170 121.935 115.700 0.108 0.000 2.648 145 S HA 0.297 4.869 4.470 0.169 0.000 0.305 145 S C -0.163 174.589 174.600 0.254 0.000 1.094 145 S CA -1.099 57.209 58.200 0.181 0.000 0.983 145 S CB 0.656 63.963 63.200 0.179 0.000 1.101 145 S HN -0.260 nan 8.310 nan 0.000 0.514 146 F N 1.720 121.654 119.950 -0.027 0.000 2.378 146 F HA 0.271 4.770 4.527 -0.046 0.000 0.325 146 F C -0.440 175.256 175.800 -0.172 0.000 1.097 146 F CA -1.000 56.912 58.000 -0.146 0.000 1.079 146 F CB 0.176 38.884 39.000 -0.486 0.000 1.240 146 F HN -0.204 nan 8.300 nan 0.000 0.519 147 A N 5.387 128.053 122.820 -0.257 0.000 2.522 147 A HA 0.369 4.217 4.320 -0.786 0.000 0.285 147 A C -0.846 176.627 177.584 -0.184 0.000 1.198 147 A CA -0.506 51.196 52.037 -0.558 0.000 0.742 147 A CB 0.099 18.449 19.000 -1.083 0.000 1.176 147 A HN 0.132 nan 8.150 nan 0.000 0.444 148 V N 3.894 123.760 119.914 -0.081 0.000 3.596 148 V HA 0.232 4.442 4.120 0.149 0.000 0.288 148 V C 1.759 177.887 176.094 0.058 0.000 1.021 148 V CA -0.827 61.522 62.300 0.082 0.000 1.020 148 V CB 1.514 33.433 31.823 0.160 0.000 1.243 148 V HN 0.048 nan 8.190 nan 0.000 0.433 149 R N 1.691 122.221 120.500 0.051 0.000 2.226 149 R HA -0.165 4.368 4.340 0.322 0.000 0.246 149 R C 1.146 177.526 176.300 0.134 0.000 1.161 149 R CA 1.268 57.436 56.100 0.114 0.000 0.997 149 R CB -0.581 29.624 30.300 -0.158 0.000 0.870 149 R HN 0.148 nan 8.270 nan 0.000 0.465 150 E N 0.431 120.669 120.200 0.063 0.000 2.335 150 E HA -0.108 4.280 4.350 0.064 0.000 0.191 150 E C 0.317 176.950 176.600 0.055 0.000 1.150 150 E CA -0.118 56.312 56.400 0.049 0.000 1.001 150 E CB -0.936 28.775 29.700 0.018 0.000 1.127 150 E HN 0.452 nan 8.360 nan 0.000 0.462 151 H N 1.401 120.426 119.070 -0.075 0.000 3.195 151 H HA 0.072 4.505 4.556 -0.205 0.000 0.241 151 H C 1.344 176.593 175.328 -0.132 0.000 1.823 151 H CA -0.699 55.247 56.048 -0.169 0.000 1.466 151 H CB 0.084 29.682 29.762 -0.273 0.000 1.819 151 H HN -0.166 nan 8.280 nan 0.000 0.575 152 G N 3.059 111.858 108.800 -0.002 0.000 3.448 152 G HA2 -0.081 3.833 3.960 -0.076 0.000 0.261 152 G HA3 -0.081 3.871 3.960 -0.014 0.000 0.261 152 G C 0.105 174.972 174.900 -0.055 0.000 1.173 152 G CA -0.417 44.654 45.100 -0.047 0.000 0.835 152 G HN 0.512 nan 8.290 nan 0.000 0.534 153 D N -1.328 119.027 120.400 -0.075 0.000 2.379 153 D HA 0.046 4.710 4.640 0.040 0.000 0.208 153 D C 0.760 177.083 176.300 0.037 0.000 1.065 153 D CA -0.339 53.683 54.000 0.037 0.000 0.848 153 D CB 0.144 41.074 40.800 0.216 0.000 0.949 153 D HN 0.070 nan 8.370 nan 0.000 0.509 154 F N -1.154 118.577 119.950 -0.365 0.000 1.853 154 F HA 0.142 4.591 4.527 -0.130 0.000 0.305 154 F C -1.484 174.210 175.800 -0.177 0.000 1.060 154 F CA -0.663 57.165 58.000 -0.287 0.000 1.226 154 F CB 1.176 39.890 39.000 -0.476 0.000 1.600 154 F HN -0.523 nan 8.300 nan 0.000 0.480 155 Y N -0.266 119.913 120.300 -0.203 0.000 2.436 155 Y HA 0.434 4.936 4.550 -0.079 0.000 0.327 155 Y C -3.606 172.239 175.900 -0.091 0.000 1.138 155 Y CA -3.775 54.262 58.100 -0.105 0.000 1.042 155 Y CB -0.515 37.949 38.460 0.006 0.000 1.302 155 Y HN -0.418 nan 8.280 nan 0.000 0.439 156 P HA 0.002 4.569 4.420 0.072 -0.104 0.274 156 P C 0.449 177.871 177.300 0.203 0.000 1.260 156 P CA -0.891 62.261 63.100 0.087 0.000 0.793 156 P CB 0.607 32.366 31.700 0.098 0.000 1.048 157 F N 1.266 121.285 119.950 0.115 0.000 2.608 157 F HA 0.002 4.649 4.527 0.201 0.000 0.380 157 F C 0.354 176.240 175.800 0.143 0.000 1.083 157 F CA -0.711 57.379 58.000 0.149 0.000 1.266 157 F CB 0.328 39.396 39.000 0.113 0.000 1.076 157 F HN -0.179 nan 8.300 nan 0.000 0.574 158 D N 3.780 124.065 120.400 -0.193 0.000 2.441 158 D HA 0.010 4.334 4.640 -0.526 0.000 0.210 158 D C 0.999 177.144 176.300 -0.259 0.000 1.102 158 D CA -0.261 53.542 54.000 -0.327 0.000 0.840 158 D CB 0.292 41.047 40.800 -0.076 0.000 0.990 158 D HN 0.630 nan 8.370 nan 0.000 0.505 159 G N 2.168 110.974 108.800 0.011 0.000 2.527 159 G HA2 -0.175 4.012 3.960 0.379 0.000 0.268 159 G HA3 -0.175 3.868 3.960 0.138 0.000 0.268 159 G C -2.107 172.829 174.900 0.060 0.000 1.175 159 G CA -0.694 44.515 45.100 0.181 0.000 0.962 159 G HN -0.381 nan 8.290 nan 0.000 0.560 160 P HA 0.005 4.549 4.420 -0.049 -0.153 0.271 160 P C 0.405 177.695 177.300 -0.016 0.000 1.535 160 P CA -0.293 62.798 63.100 -0.014 0.000 0.820 160 P CB -0.274 31.426 31.700 -0.000 0.000 1.606 161 G N 1.615 110.399 108.800 -0.026 0.000 2.476 161 G HA2 0.090 4.034 3.960 -0.025 0.000 0.269 161 G HA3 0.090 4.020 3.960 -0.049 0.000 0.269 161 G C 0.737 175.609 174.900 -0.046 0.000 1.195 161 G CA -1.041 44.038 45.100 -0.035 0.000 0.843 161 G HN -0.343 nan 8.290 nan 0.000 0.545 162 N N 0.868 119.545 118.700 -0.039 0.000 2.184 162 N HA -0.144 4.586 4.740 -0.016 0.000 0.190 162 N C 0.339 175.761 175.510 -0.147 0.000 1.011 162 N CA 0.597 53.613 53.050 -0.057 0.000 0.867 162 N CB 0.132 38.602 38.487 -0.028 0.000 0.993 162 N HN -0.097 nan 8.380 nan 0.000 0.433 163 V N 2.566 122.386 119.914 -0.156 0.000 2.420 163 V HA -0.058 3.897 4.120 -0.276 0.000 0.274 163 V C 0.326 176.345 176.094 -0.125 0.000 1.003 163 V CA 0.384 62.539 62.300 -0.240 0.000 1.092 163 V CB 0.099 31.677 31.823 -0.407 0.000 1.002 163 V HN -0.349 nan 8.190 nan 0.000 0.473 164 L N 5.359 126.511 121.223 -0.117 0.000 2.388 164 L HA 0.336 4.686 4.340 0.017 0.000 0.209 164 L C 0.845 177.858 176.870 0.238 0.000 1.061 164 L CA -0.508 54.342 54.840 0.017 0.000 0.834 164 L CB -0.274 41.717 42.059 -0.113 0.000 1.029 164 L HN 0.102 nan 8.230 nan 0.000 0.473 165 A N -1.619 121.270 122.820 0.116 0.000 2.544 165 A HA 0.361 4.874 4.320 0.321 0.000 0.291 165 A C -1.306 176.320 177.584 0.070 0.000 1.055 165 A CA -0.821 51.282 52.037 0.110 0.000 0.651 165 A CB 0.805 19.651 19.000 -0.257 0.000 1.296 165 A HN -0.421 nan 8.150 nan 0.000 0.431 166 H N 0.110 119.096 119.070 -0.140 0.000 2.996 166 H HA 0.319 4.669 4.556 -0.343 0.000 0.368 166 H C -1.026 174.027 175.328 -0.458 0.000 1.185 166 H CA -0.129 55.721 56.048 -0.330 0.000 1.160 166 H CB 0.906 30.406 29.762 -0.438 0.000 1.820 166 H HN 0.050 nan 8.280 nan 0.000 0.547 167 A N 2.708 125.091 122.820 -0.729 0.000 2.566 167 A HA 0.485 4.280 4.320 -0.875 0.000 0.292 167 A C -1.472 175.631 177.584 -0.801 0.000 1.112 167 A CA -0.956 50.632 52.037 -0.748 0.000 0.707 167 A CB 1.716 20.491 19.000 -0.374 0.000 1.302 167 A HN 0.373 nan 8.150 nan 0.000 0.409 168 Y N -0.704 119.463 120.300 -0.222 0.000 2.562 168 Y HA 0.501 4.980 4.550 -0.119 0.000 0.343 168 Y C 1.133 176.963 175.900 -0.117 0.000 1.025 168 Y CA -0.768 57.252 58.100 -0.133 0.000 1.082 168 Y CB 1.741 40.151 38.460 -0.083 0.000 1.264 168 Y HN 0.345 nan 8.280 nan 0.000 0.478 169 A N 1.814 124.679 122.820 0.076 0.000 1.657 169 A HA 0.437 4.749 4.320 -0.014 0.000 0.202 169 A C -2.209 175.361 177.584 -0.023 0.000 1.712 169 A CA 0.588 52.610 52.037 -0.026 0.000 1.203 169 A CB -0.567 18.345 19.000 -0.146 0.000 1.093 169 A HN 0.362 nan 8.150 nan 0.000 0.507 170 P HA 0.053 4.370 4.420 -0.171 0.000 0.231 170 P C -0.608 176.704 177.300 0.020 0.000 1.811 170 P CA -0.067 62.988 63.100 -0.076 0.000 1.051 170 P CB -0.800 30.856 31.700 -0.074 0.000 1.951 171 G N 2.635 111.503 108.800 0.114 0.000 2.660 171 G HA2 0.189 4.254 3.960 0.175 0.000 0.294 171 G HA3 0.189 4.210 3.960 0.101 0.000 0.294 171 G C -1.887 173.217 174.900 0.340 0.000 1.369 171 G CA -1.178 44.030 45.100 0.181 0.000 0.912 171 G HN -0.275 nan 8.290 nan 0.000 0.479 172 P HA 0.029 4.521 4.420 0.119 0.000 0.227 172 P C 0.844 178.165 177.300 0.034 0.000 1.161 172 P CA 0.620 63.800 63.100 0.133 0.000 0.788 172 P CB 0.776 32.499 31.700 0.039 0.000 0.822 173 G N 0.909 109.734 108.800 0.041 0.000 2.894 173 G HA2 0.070 4.030 3.960 0.000 0.000 0.202 173 G HA3 0.070 4.026 3.960 -0.007 0.000 0.202 173 G C 0.806 175.716 174.900 0.017 0.000 1.130 173 G CA -0.125 44.981 45.100 0.010 0.000 0.820 173 G HN -0.321 nan 8.290 nan 0.000 0.647 174 I N 0.799 121.365 120.570 -0.008 0.000 3.551 174 I HA 0.122 4.293 4.170 0.001 0.000 0.307 174 I C -0.290 175.866 176.117 0.066 0.000 1.215 174 I CA -0.770 60.522 61.300 -0.013 0.000 1.195 174 I CB -1.143 36.736 38.000 -0.203 0.000 0.998 174 I HN -0.159 nan 8.210 nan 0.000 0.510 175 N N 3.121 121.872 118.700 0.085 0.000 2.434 175 N HA -0.062 4.741 4.740 0.106 0.000 0.268 175 N C 1.609 177.161 175.510 0.069 0.000 1.256 175 N CA -0.670 52.445 53.050 0.108 0.000 0.914 175 N CB 0.364 38.957 38.487 0.178 0.000 1.088 175 N HN -0.061 nan 8.380 nan 0.000 0.478 176 G N 3.943 112.768 108.800 0.041 0.000 2.295 176 G HA2 -0.223 3.721 3.960 -0.027 0.000 0.287 176 G HA3 -0.223 3.747 3.960 0.016 0.000 0.287 176 G C -0.646 174.249 174.900 -0.008 0.000 1.055 176 G CA -0.089 45.014 45.100 0.005 0.000 0.922 176 G HN 0.512 nan 8.290 nan 0.000 0.503 177 D N 0.111 120.506 120.400 -0.008 0.000 2.375 177 D HA 0.394 4.988 4.640 -0.077 0.000 0.247 177 D C 0.340 176.502 176.300 -0.230 0.000 1.061 177 D CA -0.319 53.638 54.000 -0.072 0.000 0.834 177 D CB 1.642 42.428 40.800 -0.022 0.000 1.247 177 D HN -0.140 nan 8.370 nan 0.000 0.489 178 A N 2.815 125.437 122.820 -0.330 0.000 2.527 178 A HA 0.454 4.362 4.320 -0.686 0.000 0.293 178 A C -0.292 176.971 177.584 -0.535 0.000 1.117 178 A CA -0.733 51.008 52.037 -0.494 0.000 0.723 178 A CB 1.871 20.672 19.000 -0.332 0.000 1.313 178 A HN 0.209 nan 8.150 nan 0.000 0.411 179 H N -0.424 118.427 119.070 -0.365 0.000 2.717 179 H HA 0.582 5.091 4.556 -0.078 0.000 0.366 179 H C -0.218 174.972 175.328 -0.230 0.000 1.132 179 H CA -0.408 55.521 56.048 -0.199 0.000 1.180 179 H CB 1.629 31.294 29.762 -0.161 0.000 1.678 179 H HN 0.016 nan 8.280 nan 0.000 0.537 180 F N 1.333 121.322 119.950 0.065 0.000 2.508 180 F HA 0.215 4.884 4.527 0.236 0.000 0.325 180 F C 0.592 176.546 175.800 0.257 0.000 1.090 180 F CA -1.454 56.607 58.000 0.101 0.000 0.945 180 F CB 1.308 40.130 39.000 -0.298 0.000 1.156 180 F HN 0.014 nan 8.300 nan 0.000 0.463 181 D N 3.842 124.693 120.400 0.751 0.000 2.398 181 D HA 0.031 4.890 4.640 0.364 0.000 0.250 181 D C 1.451 178.190 176.300 0.732 0.000 1.287 181 D CA -0.160 54.198 54.000 0.597 0.000 0.992 181 D CB 0.017 41.121 40.800 0.506 0.000 1.071 181 D HN 0.158 nan 8.370 nan 0.000 0.514 182 D N 2.416 123.119 120.400 0.504 0.000 2.158 182 D HA -0.265 4.732 4.640 0.596 0.000 0.197 182 D C 0.467 177.004 176.300 0.396 0.000 0.995 182 D CA 0.790 55.075 54.000 0.474 0.000 0.846 182 D CB 0.565 41.555 40.800 0.315 0.000 0.941 182 D HN 0.117 nan 8.370 nan 0.000 0.456 183 D N 2.188 122.759 120.400 0.285 0.000 2.767 183 D HA 0.070 4.789 4.640 0.132 0.000 0.231 183 D C -0.389 176.015 176.300 0.173 0.000 1.105 183 D CA 0.267 54.380 54.000 0.188 0.000 1.024 183 D CB -0.213 40.667 40.800 0.133 0.000 1.123 183 D HN 0.151 nan 8.370 nan 0.000 0.470 184 E N -0.715 119.529 120.200 0.074 0.000 2.437 184 E HA 0.095 4.405 4.350 -0.066 0.000 0.280 184 E C -0.865 175.585 176.600 -0.250 0.000 1.044 184 E CA -0.416 55.882 56.400 -0.169 0.000 0.826 184 E CB 2.223 31.652 29.700 -0.451 0.000 1.358 184 E HN -0.446 nan 8.360 nan 0.000 0.459 185 Q N 3.148 122.801 119.800 -0.245 0.000 2.664 185 Q HA 0.148 4.480 4.340 -0.013 0.000 0.223 185 Q C 0.316 176.236 176.000 -0.132 0.000 1.298 185 Q CA -0.408 55.328 55.803 -0.113 0.000 0.965 185 Q CB -0.773 27.936 28.738 -0.048 0.000 1.510 185 Q HN 0.035 nan 8.270 nan 0.000 0.567 186 W N 3.996 125.353 121.300 0.094 0.000 2.546 186 W HA 0.200 4.929 4.660 0.115 0.000 0.323 186 W C 0.887 177.450 176.519 0.072 0.000 1.272 186 W CA -1.047 56.353 57.345 0.092 0.000 1.404 186 W CB 0.339 29.843 29.460 0.073 0.000 1.411 186 W HN -0.007 nan 8.180 nan 0.000 0.480 187 T N 4.646 119.370 114.554 0.283 0.000 2.927 187 T HA 0.204 4.652 4.350 0.163 0.000 0.286 187 T C 1.113 175.927 174.700 0.190 0.000 1.040 187 T CA -0.783 61.429 62.100 0.186 0.000 1.010 187 T CB 1.777 70.716 68.868 0.118 0.000 1.177 187 T HN -0.320 nan 8.240 nan 0.000 0.546 188 K N 0.508 120.978 120.400 0.116 0.000 2.438 188 K HA 0.178 4.589 4.320 0.151 0.000 0.206 188 K C -0.009 176.615 176.600 0.041 0.000 1.081 188 K CA 0.208 56.544 56.287 0.081 0.000 1.053 188 K CB 0.482 32.983 32.500 0.002 0.000 0.908 188 K HN 0.253 nan 8.250 nan 0.000 0.556 189 D N 0.398 120.828 120.400 0.049 0.000 2.788 189 D HA 0.224 4.873 4.640 0.014 0.000 0.289 189 D C 0.118 176.440 176.300 0.037 0.000 1.340 189 D CA 0.219 54.235 54.000 0.027 0.000 0.831 189 D CB 0.106 40.912 40.800 0.010 0.000 1.103 189 D HN -0.168 nan 8.370 nan 0.000 0.476 190 T N -2.170 112.422 114.554 0.064 0.000 4.700 190 T HA -0.336 4.064 4.350 0.085 0.000 0.326 190 T C 0.436 175.150 174.700 0.023 0.000 0.923 190 T CA 0.216 62.345 62.100 0.048 0.000 2.025 190 T CB -0.733 68.141 68.868 0.010 0.000 2.058 190 T HN -0.062 nan 8.240 nan 0.000 0.896 191 T N 0.398 114.973 114.554 0.035 0.000 3.163 191 T HA 0.048 4.401 4.350 0.006 0.000 0.260 191 T C 1.182 175.895 174.700 0.022 0.000 1.156 191 T CA 0.200 62.312 62.100 0.021 0.000 1.072 191 T CB 0.098 68.982 68.868 0.026 0.000 0.937 191 T HN 0.114 nan 8.240 nan 0.000 0.528 192 G N 1.532 110.355 108.800 0.039 0.000 2.483 192 G HA2 -0.084 3.888 3.960 0.021 0.000 0.090 192 G HA3 -0.084 3.886 3.960 0.017 0.000 0.090 192 G C -1.537 173.421 174.900 0.097 0.000 0.984 192 G CA -0.433 44.689 45.100 0.036 0.000 1.325 192 G HN -0.230 nan 8.290 nan 0.000 0.561 193 T N 4.580 119.156 114.554 0.036 0.000 3.151 193 T HA 0.429 4.896 4.350 0.196 0.000 0.332 193 T C 0.637 175.474 174.700 0.228 0.000 1.245 193 T CA -0.679 61.434 62.100 0.023 0.000 1.019 193 T CB 0.123 68.684 68.868 -0.511 0.000 1.109 193 T HN -0.196 nan 8.240 nan 0.000 0.621 194 N N 6.116 125.007 118.700 0.318 0.000 2.399 194 N HA -0.034 4.882 4.740 0.294 0.000 0.284 194 N C 1.592 177.356 175.510 0.424 0.000 1.283 194 N CA -0.300 52.948 53.050 0.329 0.000 0.972 194 N CB 0.117 38.766 38.487 0.270 0.000 1.328 194 N HN 0.227 nan 8.380 nan 0.000 0.486 195 L N 3.351 124.888 121.223 0.524 0.000 2.201 195 L HA -0.082 4.657 4.340 0.666 0.000 0.212 195 L C 1.072 178.099 176.870 0.263 0.000 1.105 195 L CA 0.851 55.967 54.840 0.461 0.000 0.775 195 L CB -0.262 41.913 42.059 0.194 0.000 0.913 195 L HN -0.141 nan 8.230 nan 0.000 0.440 196 F N 1.435 121.438 119.950 0.088 0.000 2.102 196 F HA -0.225 4.290 4.527 -0.021 0.000 0.298 196 F C 1.142 176.941 175.800 -0.002 0.000 1.105 196 F CA -0.349 57.648 58.000 -0.004 0.000 1.239 196 F CB 0.182 39.140 39.000 -0.070 0.000 0.991 196 F HN -0.356 nan 8.300 nan 0.000 0.474 197 L N -0.052 121.086 121.223 -0.140 0.000 2.072 197 L HA -0.178 3.847 4.340 -0.526 0.000 0.205 197 L C 2.230 179.107 176.870 0.011 0.000 1.079 197 L CA 0.332 55.052 54.840 -0.200 0.000 0.752 197 L CB -0.233 41.830 42.059 0.006 0.000 0.906 197 L HN -0.152 nan 8.230 nan 0.000 0.436 198 V N 0.778 120.789 119.914 0.162 0.000 2.343 198 V HA -0.357 3.853 4.120 0.149 0.000 0.247 198 V C 2.630 178.887 176.094 0.271 0.000 1.051 198 V CA 0.702 63.142 62.300 0.233 0.000 1.036 198 V CB -0.205 31.856 31.823 0.397 0.000 0.654 198 V HN 0.206 nan 8.190 nan 0.000 0.451 199 A N 2.008 125.012 122.820 0.306 0.000 1.908 199 A HA -0.162 4.499 4.320 0.569 0.000 0.218 199 A C 1.931 179.599 177.584 0.140 0.000 1.181 199 A CA 0.902 53.131 52.037 0.320 0.000 0.627 199 A CB -0.475 18.633 19.000 0.178 0.000 0.818 199 A HN 0.145 nan 8.150 nan 0.000 0.445 200 A N 0.063 122.880 122.820 -0.004 0.000 1.940 200 A HA -0.246 4.067 4.320 -0.012 0.000 0.219 200 A C 2.063 179.736 177.584 0.149 0.000 1.176 200 A CA 0.802 52.825 52.037 -0.023 0.000 0.631 200 A CB -0.533 18.330 19.000 -0.228 0.000 0.814 200 A HN 0.184 nan 8.150 nan 0.000 0.446 201 H N 0.123 119.230 119.070 0.061 0.000 2.389 201 H HA -0.036 4.569 4.556 0.082 0.000 0.299 201 H C 1.716 177.068 175.328 0.040 0.000 1.081 201 H CA 0.441 56.525 56.048 0.060 0.000 1.345 201 H CB 0.309 30.104 29.762 0.056 0.000 1.393 201 H HN 0.234 nan 8.280 nan 0.000 0.520 202 E N -0.230 120.079 120.200 0.181 0.000 2.107 202 E HA -0.161 4.317 4.350 0.214 0.000 0.191 202 E C 2.860 179.479 176.600 0.031 0.000 0.982 202 E CA -0.017 56.446 56.400 0.104 0.000 0.809 202 E CB -0.194 29.486 29.700 -0.033 0.000 0.756 202 E HN 0.424 nan 8.360 nan 0.000 0.459 203 I N 0.796 121.404 120.570 0.062 0.000 2.315 203 I HA 0.082 4.229 4.170 -0.038 0.000 0.248 203 I C 2.523 178.611 176.117 -0.047 0.000 1.117 203 I CA 0.253 61.569 61.300 0.028 0.000 1.404 203 I CB -0.999 37.053 38.000 0.086 0.000 1.071 203 I HN 0.027 nan 8.210 nan 0.000 0.419 204 G N 0.599 109.426 108.800 0.045 0.000 2.422 204 G HA2 -0.118 3.347 3.960 -0.825 0.000 0.218 204 G HA3 -0.118 3.785 3.960 -0.096 0.000 0.218 204 G C 0.963 175.614 174.900 -0.414 0.000 1.146 204 G CA 0.383 45.302 45.100 -0.302 0.000 0.769 204 G HN 0.127 nan 8.290 nan 0.000 0.547 205 H N 0.639 119.530 119.070 -0.299 0.000 2.270 205 H HA 0.123 4.449 4.556 -0.383 0.000 0.299 205 H C 2.171 177.313 175.328 -0.310 0.000 1.077 205 H CA -0.391 55.461 56.048 -0.327 0.000 1.294 205 H CB 0.071 29.672 29.762 -0.268 0.000 1.371 205 H HN 0.043 nan 8.280 nan 0.000 0.491 206 S N 0.148 115.793 115.700 -0.091 0.000 2.400 206 S HA -0.209 4.203 4.470 -0.097 0.000 0.232 206 S C 2.610 177.120 174.600 -0.150 0.000 1.025 206 S CA 1.155 59.288 58.200 -0.112 0.000 0.993 206 S CB -0.005 63.142 63.200 -0.087 0.000 0.808 206 S HN 0.165 nan 8.310 nan 0.000 0.478 207 L N 2.176 123.264 121.223 -0.225 0.000 2.265 207 L HA -0.157 4.096 4.340 -0.145 0.000 0.215 207 L C 1.591 178.302 176.870 -0.265 0.000 1.117 207 L CA 0.219 54.910 54.840 -0.248 0.000 0.782 207 L CB -0.195 41.614 42.059 -0.416 0.000 0.914 207 L HN 0.052 nan 8.230 nan 0.000 0.441 208 G N -0.890 107.715 108.800 -0.324 0.000 2.192 208 G HA2 -0.110 3.627 3.960 -0.371 0.000 0.152 208 G HA3 -0.110 3.662 3.960 -0.313 0.000 0.152 208 G C -0.476 174.112 174.900 -0.519 0.000 1.057 208 G CA -0.655 44.220 45.100 -0.375 0.000 0.748 208 G HN -0.075 nan 8.290 nan 0.000 0.488 209 L N 0.632 121.522 121.223 -0.555 0.000 2.354 209 L HA 0.552 4.520 4.340 -0.621 0.000 0.264 209 L C -0.152 176.387 176.870 -0.552 0.000 1.008 209 L CA -1.355 53.143 54.840 -0.571 0.000 0.819 209 L CB 1.005 42.811 42.059 -0.422 0.000 1.339 209 L HN -0.645 nan 8.230 nan 0.000 0.420 210 F N 1.021 120.941 119.950 -0.049 0.000 2.678 210 F HA 0.318 4.895 4.527 0.084 0.000 0.166 210 F C 0.961 176.747 175.800 -0.023 0.000 1.247 210 F CA -1.084 56.899 58.000 -0.028 0.000 0.970 210 F CB -0.478 38.473 39.000 -0.082 0.000 1.771 210 F HN -0.132 nan 8.300 nan 0.000 0.596 211 H N -0.039 119.222 119.070 0.318 0.000 2.621 211 H HA 0.446 5.073 4.556 0.119 0.000 0.360 211 H C 0.205 175.608 175.328 0.125 0.000 1.163 211 H CA -1.073 55.078 56.048 0.173 0.000 1.194 211 H CB 0.951 30.806 29.762 0.155 0.000 1.649 211 H HN -0.126 nan 8.280 nan 0.000 0.532 212 S N 0.780 116.634 115.700 0.258 0.000 2.618 212 S HA 0.287 4.857 4.470 0.167 0.000 0.284 212 S C 0.499 175.223 174.600 0.207 0.000 1.102 212 S CA -0.200 58.118 58.200 0.196 0.000 0.984 212 S CB 0.582 63.888 63.200 0.177 0.000 1.280 212 S HN 0.407 nan 8.310 nan 0.000 0.525 213 A N 0.634 123.581 122.820 0.213 0.000 2.263 213 A HA 0.074 4.575 4.320 0.301 0.000 0.200 213 A C 0.126 177.839 177.584 0.215 0.000 1.428 213 A CA -0.119 52.064 52.037 0.242 0.000 1.050 213 A CB -0.141 18.942 19.000 0.138 0.000 1.226 213 A HN 0.258 nan 8.150 nan 0.000 0.501 214 N N 0.626 119.379 118.700 0.088 0.000 2.518 214 N HA -0.028 4.671 4.740 -0.067 0.000 0.266 214 N C 0.629 175.938 175.510 -0.336 0.000 1.196 214 N CA -0.173 52.837 53.050 -0.067 0.000 0.947 214 N CB 0.672 39.140 38.487 -0.031 0.000 1.098 214 N HN 0.052 nan 8.380 nan 0.000 0.450 215 T N 2.176 116.448 114.554 -0.471 0.000 3.007 215 T HA -0.120 3.265 4.350 -1.610 0.000 0.270 215 T C 0.720 175.196 174.700 -0.372 0.000 1.107 215 T CA 1.136 62.794 62.100 -0.737 0.000 1.118 215 T CB 0.374 69.017 68.868 -0.375 0.000 0.889 215 T HN 0.093 nan 8.240 nan 0.000 0.506 216 E N 1.498 121.588 120.200 -0.183 0.000 2.447 216 E HA 0.052 4.382 4.350 -0.033 0.000 0.195 216 E C 0.249 176.826 176.600 -0.038 0.000 1.028 216 E CA -0.467 55.891 56.400 -0.071 0.000 0.876 216 E CB -0.153 29.518 29.700 -0.048 0.000 0.885 216 E HN 0.066 nan 8.360 nan 0.000 0.500 217 A N 1.688 124.484 122.820 -0.039 0.000 2.488 217 A HA 0.048 4.390 4.320 0.035 0.000 0.249 217 A C 1.380 179.038 177.584 0.122 0.000 1.083 217 A CA -0.475 51.591 52.037 0.048 0.000 0.768 217 A CB 0.682 19.736 19.000 0.090 0.000 1.017 217 A HN -0.177 nan 8.150 nan 0.000 0.496 218 L N 2.948 124.252 121.223 0.135 0.000 2.362 218 L HA -0.021 4.456 4.340 0.228 0.000 0.219 218 L C 1.185 178.238 176.870 0.305 0.000 1.134 218 L CA 0.466 55.429 54.840 0.204 0.000 0.807 218 L CB 0.178 42.310 42.059 0.121 0.000 0.927 218 L HN 0.194 nan 8.230 nan 0.000 0.447 219 M N -0.783 118.961 119.600 0.240 0.000 2.549 219 M HA 0.275 4.760 4.480 0.007 0.000 0.273 219 M C 0.810 177.313 176.300 0.339 0.000 1.213 219 M CA -1.750 53.649 55.300 0.165 0.000 0.976 219 M CB -2.525 30.072 32.600 -0.005 0.000 1.457 219 M HN 0.005 nan 8.290 nan 0.000 0.485 220 Y N 5.673 126.067 120.300 0.157 0.000 2.620 220 Y HA -0.157 4.395 4.550 0.004 0.000 0.330 220 Y C -1.276 174.583 175.900 -0.068 0.000 1.186 220 Y CA -2.999 55.107 58.100 0.010 0.000 1.467 220 Y CB 1.212 39.605 38.460 -0.111 0.000 1.262 220 Y HN -0.303 nan 8.280 nan 0.000 0.550 221 P HA -0.039 3.747 4.420 -1.056 0.000 0.258 221 P C -0.915 176.006 177.300 -0.633 0.000 1.319 221 P CA 0.402 62.990 63.100 -0.854 0.000 0.785 221 P CB -0.593 30.619 31.700 -0.815 0.000 1.252 222 L N -0.849 120.016 121.223 -0.597 0.000 2.455 222 L HA 0.204 4.443 4.340 -0.168 0.000 0.264 222 L C -0.721 176.249 176.870 0.167 0.000 0.968 222 L CA -0.953 53.757 54.840 -0.218 0.000 0.827 222 L CB 1.064 42.997 42.059 -0.209 0.000 1.317 222 L HN -0.787 nan 8.230 nan 0.000 0.407 223 Y N 4.438 124.768 120.300 0.050 0.000 2.805 223 Y HA -0.054 4.531 4.550 0.058 0.000 0.331 223 Y C 0.537 176.630 175.900 0.321 0.000 1.241 223 Y CA -1.233 56.934 58.100 0.111 0.000 1.546 223 Y CB 0.020 38.503 38.460 0.037 0.000 1.248 223 Y HN -0.113 nan 8.280 nan 0.000 0.559 224 H N 3.443 122.689 119.070 0.294 0.000 2.616 224 H HA 0.303 4.867 4.556 0.013 0.000 0.229 224 H C -0.323 175.003 175.328 -0.003 0.000 1.418 224 H CA -0.800 55.303 56.048 0.090 0.000 1.248 224 H CB -0.062 29.787 29.762 0.143 0.000 1.822 224 H HN 0.530 nan 8.280 nan 0.000 0.522 225 S N 2.048 117.620 115.700 -0.214 0.000 2.519 225 S HA -0.008 4.464 4.470 0.004 0.000 0.320 225 S C 0.018 174.548 174.600 -0.117 0.000 1.179 225 S CA -0.113 57.975 58.200 -0.187 0.000 1.173 225 S CB 0.379 63.305 63.200 -0.457 0.000 1.224 225 S HN -0.020 nan 8.310 nan 0.000 0.542 226 L N 6.845 128.058 121.223 -0.017 0.000 2.272 226 L HA 0.230 4.538 4.340 -0.054 0.000 0.289 226 L C 0.602 177.477 176.870 0.007 0.000 1.032 226 L CA -0.483 54.350 54.840 -0.012 0.000 0.810 226 L CB 0.912 42.990 42.059 0.032 0.000 1.205 226 L HN -0.161 nan 8.230 nan 0.000 0.422 227 T N 1.911 116.459 114.554 -0.011 0.000 2.929 227 T HA -0.014 4.337 4.350 0.003 0.000 0.271 227 T C 0.749 175.458 174.700 0.016 0.000 1.085 227 T CA -0.004 62.096 62.100 -0.001 0.000 1.125 227 T CB 0.148 69.008 68.868 -0.012 0.000 0.874 227 T HN 0.126 nan 8.240 nan 0.000 0.494 228 D N 2.498 122.913 120.400 0.024 0.000 2.455 228 D HA 0.002 4.660 4.640 0.030 0.000 0.234 228 D C 1.486 177.830 176.300 0.073 0.000 1.224 228 D CA -0.200 53.824 54.000 0.039 0.000 0.999 228 D CB -0.056 40.765 40.800 0.034 0.000 1.072 228 D HN 0.013 nan 8.370 nan 0.000 0.514 229 L N 3.381 124.645 121.223 0.070 0.000 2.610 229 L HA 0.213 4.638 4.340 0.141 0.000 0.232 229 L C 0.852 177.809 176.870 0.145 0.000 1.149 229 L CA 0.262 55.166 54.840 0.106 0.000 0.872 229 L CB -0.282 41.809 42.059 0.052 0.000 0.992 229 L HN -0.000 nan 8.230 nan 0.000 0.447 230 T N -2.227 112.387 114.554 0.101 0.000 3.067 230 T HA -0.024 4.384 4.350 0.098 0.000 0.257 230 T C 1.547 176.303 174.700 0.094 0.000 1.105 230 T CA 0.619 62.773 62.100 0.089 0.000 1.104 230 T CB -0.003 68.895 68.868 0.051 0.000 0.925 230 T HN -0.197 nan 8.240 nan 0.000 0.498 231 R N 0.852 121.417 120.500 0.108 0.000 2.334 231 R HA 0.179 4.551 4.340 0.053 0.000 0.216 231 R C -0.202 176.173 176.300 0.123 0.000 0.905 231 R CA -0.294 55.858 56.100 0.086 0.000 1.064 231 R CB 0.265 30.605 30.300 0.066 0.000 1.046 231 R HN -0.241 nan 8.270 nan 0.000 0.508 232 F N 3.255 123.224 119.950 0.032 0.000 2.538 232 F HA -0.090 4.454 4.527 0.028 0.000 0.382 232 F C -0.428 175.376 175.800 0.006 0.000 1.069 232 F CA -0.341 57.680 58.000 0.034 0.000 1.138 232 F CB 0.200 39.250 39.000 0.083 0.000 1.068 232 F HN -0.468 nan 8.300 nan 0.000 0.556 233 R N 5.700 125.907 120.500 -0.490 0.000 2.781 233 R HA 0.332 4.268 4.340 -0.673 0.000 0.268 233 R C -1.175 174.869 176.300 -0.427 0.000 1.047 233 R CA -1.021 54.777 56.100 -0.504 0.000 0.925 233 R CB 0.762 30.928 30.300 -0.222 0.000 1.246 233 R HN -0.147 nan 8.270 nan 0.000 0.456 234 L N 1.010 122.041 121.223 -0.320 0.000 2.343 234 L HA 0.443 4.664 4.340 -0.197 0.000 0.275 234 L C 0.759 177.570 176.870 -0.098 0.000 1.056 234 L CA -0.581 54.139 54.840 -0.200 0.000 0.804 234 L CB 0.205 42.157 42.059 -0.178 0.000 1.203 234 L HN 0.080 nan 8.230 nan 0.000 0.440 235 S N -0.136 115.539 115.700 -0.042 0.000 2.638 235 S HA 0.355 4.807 4.470 -0.030 0.000 0.302 235 S C 0.679 175.285 174.600 0.009 0.000 1.096 235 S CA -0.512 57.676 58.200 -0.020 0.000 0.953 235 S CB 1.206 64.394 63.200 -0.020 0.000 1.107 235 S HN 0.411 nan 8.310 nan 0.000 0.503 236 Q N 1.441 121.246 119.800 0.008 0.000 2.217 236 Q HA -0.219 4.133 4.340 0.020 0.000 0.209 236 Q C 0.685 176.703 176.000 0.029 0.000 0.988 236 Q CA 1.994 57.807 55.803 0.017 0.000 0.878 236 Q CB -0.016 28.729 28.738 0.011 0.000 0.909 236 Q HN 0.704 nan 8.270 nan 0.000 0.424 237 D N -0.356 120.063 120.400 0.032 0.000 2.095 237 D HA -0.176 4.489 4.640 0.043 0.000 0.192 237 D C 1.778 178.116 176.300 0.063 0.000 0.990 237 D CA 0.857 54.885 54.000 0.046 0.000 0.836 237 D CB -0.064 40.765 40.800 0.049 0.000 0.979 237 D HN 0.194 nan 8.370 nan 0.000 0.447 238 D N -0.314 120.134 120.400 0.080 0.000 2.224 238 D HA -0.235 4.462 4.640 0.096 0.000 0.205 238 D C 1.310 177.684 176.300 0.123 0.000 0.965 238 D CA 0.109 54.177 54.000 0.115 0.000 0.852 238 D CB -0.461 40.442 40.800 0.172 0.000 0.947 238 D HN 0.222 nan 8.370 nan 0.000 0.494 239 I N 1.405 122.036 120.570 0.103 0.000 2.163 239 I HA -0.238 4.024 4.170 0.153 0.000 0.243 239 I C 2.318 178.473 176.117 0.064 0.000 1.085 239 I CA 0.012 61.371 61.300 0.098 0.000 1.347 239 I CB -0.637 37.399 38.000 0.060 0.000 1.044 239 I HN -0.037 nan 8.210 nan 0.000 0.408 240 N N 1.398 120.124 118.700 0.043 0.000 2.166 240 N HA -0.077 4.674 4.740 0.019 0.000 0.186 240 N C 1.845 177.362 175.510 0.010 0.000 1.019 240 N CA 0.529 53.593 53.050 0.024 0.000 0.856 240 N CB 0.078 38.579 38.487 0.023 0.000 0.993 240 N HN 0.311 nan 8.380 nan 0.000 0.426 241 G N 0.755 109.561 108.800 0.010 0.000 2.433 241 G HA2 -0.149 3.798 3.960 -0.021 0.000 0.216 241 G HA3 -0.149 3.791 3.960 -0.034 0.000 0.216 241 G C 1.863 176.711 174.900 -0.086 0.000 1.186 241 G CA 0.564 45.645 45.100 -0.030 0.000 0.779 241 G HN 0.048 nan 8.290 nan 0.000 0.543 242 I N 1.599 122.116 120.570 -0.088 0.000 2.546 242 I HA -0.152 3.868 4.170 -0.249 0.000 0.255 242 I C 1.462 177.561 176.117 -0.030 0.000 1.163 242 I CA -0.600 60.618 61.300 -0.137 0.000 1.457 242 I CB 0.182 38.111 38.000 -0.119 0.000 1.092 242 I HN -0.149 nan 8.210 nan 0.000 0.434 243 Q N 0.692 120.495 119.800 0.004 0.000 2.124 243 Q HA -0.177 4.175 4.340 0.021 0.000 0.202 243 Q C 1.797 177.782 176.000 -0.025 0.000 0.977 243 Q CA 1.238 57.044 55.803 0.005 0.000 0.850 243 Q CB 0.052 28.796 28.738 0.009 0.000 0.901 243 Q HN 0.302 nan 8.270 nan 0.000 0.429 244 S N -0.090 115.590 115.700 -0.033 0.000 2.399 244 S HA -0.171 4.275 4.470 -0.041 0.000 0.231 244 S C 1.855 176.423 174.600 -0.052 0.000 1.022 244 S CA 0.869 59.044 58.200 -0.042 0.000 0.983 244 S CB -0.019 63.159 63.200 -0.036 0.000 0.803 244 S HN 0.079 nan 8.310 nan 0.000 0.480 245 L N -0.149 121.040 121.223 -0.056 0.000 1.982 245 L HA -0.109 4.198 4.340 -0.055 0.000 0.206 245 L C 1.536 178.440 176.870 0.056 0.000 1.078 245 L CA 0.204 55.021 54.840 -0.039 0.000 0.749 245 L CB -0.098 41.904 42.059 -0.096 0.000 0.894 245 L HN -0.349 nan 8.230 nan 0.000 0.436 246 Y N 0.770 121.026 120.300 -0.074 0.000 2.837 246 Y HA 0.162 4.684 4.550 -0.046 0.000 0.356 246 Y C 0.075 175.963 175.900 -0.021 0.000 1.035 246 Y CA -0.390 57.683 58.100 -0.044 0.000 1.165 246 Y CB -0.853 37.585 38.460 -0.038 0.000 1.147 246 Y HN -0.150 nan 8.280 nan 0.000 0.628 247 G N 4.273 112.937 108.800 -0.227 0.000 2.578 247 G HA2 0.282 4.127 3.960 -0.193 0.000 0.302 247 G HA3 0.282 4.195 3.960 -0.079 0.000 0.302 247 G C -2.875 171.922 174.900 -0.173 0.000 1.243 247 G CA 0.214 45.212 45.100 -0.170 0.000 0.843 247 G HN -0.229 nan 8.290 nan 0.000 0.486 248 P HA 0.000 4.361 4.420 -0.099 0.000 0.216 248 P CA 0.000 63.048 63.100 -0.086 0.000 0.800 248 P CB 0.000 31.668 31.700 -0.054 0.000 0.726