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 2ozr_1_D DATA FIRST_RESID 84 DATA SEQUENCE NVFPRTLKWS KMNLTYRIVN YTPDMTHSEV EKAFKKAFKV WSDVTPLNFT DATA SEQUENCE RLHDGIADIM ISFGIKEHGD FYPFDGPSGL LAHAFPPGPN YGGDAHFDDD DATA SEQUENCE ETWTSSSKGY NLFLVAAHEF GHSLGLDHSK DPGALMFPIY TYTGKSHFML DATA SEQUENCE PDDDVQGIQS LYGPGD 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 84 N HA 0.000 nan 4.740 nan 0.000 0.220 84 N C 0.000 175.408 175.510 -0.170 0.000 1.280 84 N CA 0.000 52.989 53.050 -0.102 0.000 0.885 84 N CB 0.000 38.432 38.487 -0.092 0.000 1.341 85 V N -0.062 119.767 119.914 -0.142 0.000 3.214 85 V HA 0.655 4.772 4.120 -0.005 0.000 0.306 85 V C 0.649 176.643 176.094 -0.167 0.000 1.078 85 V CA -0.425 61.761 62.300 -0.189 0.000 1.077 85 V CB 0.369 32.145 31.823 -0.079 0.000 1.121 85 V HN 0.275 nan 8.190 nan 0.000 0.468 86 F N 1.913 121.850 119.950 -0.021 0.000 2.506 86 F HA 0.381 4.905 4.527 -0.006 0.000 0.351 86 F C -1.125 174.657 175.800 -0.030 0.000 1.136 86 F CA -1.299 56.685 58.000 -0.027 0.000 1.298 86 F CB 0.052 39.033 39.000 -0.031 0.000 1.145 86 F HN 0.501 nan 8.300 nan 0.000 0.593 87 P HA 0.038 nan 4.420 nan 0.000 0.270 87 P C -0.327 177.001 177.300 0.047 0.000 1.227 87 P CA -0.067 63.076 63.100 0.072 0.000 0.788 87 P CB 0.623 32.345 31.700 0.036 0.000 0.926 88 R N -0.634 119.871 120.500 0.009 0.000 2.282 88 R HA 0.148 4.484 4.340 -0.005 0.000 0.195 88 R C 0.615 176.897 176.300 -0.029 0.000 0.909 88 R CA 0.354 56.453 56.100 -0.002 0.000 1.039 88 R CB -0.217 30.079 30.300 -0.005 0.000 1.015 88 R HN 0.580 nan 8.270 nan 0.000 0.513 89 T N -1.284 113.240 114.554 -0.050 0.000 2.907 89 T HA 0.455 4.802 4.350 -0.005 0.000 0.292 89 T C -0.114 174.529 174.700 -0.096 0.000 1.043 89 T CA -0.890 61.165 62.100 -0.075 0.000 1.003 89 T CB 1.999 70.808 68.868 -0.097 0.000 1.084 89 T HN -0.058 nan 8.240 nan 0.000 0.483 90 L N 3.021 124.176 121.223 -0.112 0.000 2.536 90 L HA 0.352 4.689 4.340 -0.005 0.000 0.282 90 L C 0.574 177.342 176.870 -0.169 0.000 1.147 90 L CA 0.023 54.771 54.840 -0.154 0.000 0.936 90 L CB -0.540 41.428 42.059 -0.152 0.000 1.279 90 L HN 0.745 nan 8.230 nan 0.000 0.461 91 K N 1.691 121.984 120.400 -0.179 0.000 2.509 91 K HA 0.460 4.776 4.320 -0.005 0.000 0.266 91 K C -1.588 174.959 176.600 -0.088 0.000 0.987 91 K CA -1.054 55.165 56.287 -0.114 0.000 0.868 91 K CB 1.062 33.453 32.500 -0.182 0.000 1.421 91 K HN 0.037 nan 8.250 nan 0.000 0.444 92 W N 1.569 123.023 121.300 0.257 0.000 2.238 92 W HA 0.131 4.787 4.660 -0.006 0.000 0.321 92 W C 1.122 177.745 176.519 0.173 0.000 1.293 92 W CA -0.159 57.296 57.345 0.183 0.000 1.204 92 W CB 1.269 30.807 29.460 0.131 0.000 1.167 92 W HN 0.791 nan 8.180 nan 0.000 0.553 93 S N 1.508 117.392 115.700 0.307 0.000 2.671 93 S HA 0.113 4.580 4.470 -0.005 0.000 0.220 93 S C -0.002 174.703 174.600 0.175 0.000 0.951 93 S CA -0.423 57.893 58.200 0.193 0.000 0.932 93 S CB -0.619 62.657 63.200 0.127 0.000 0.777 93 S HN 0.515 nan 8.310 nan 0.000 0.508 94 K N -0.845 119.681 120.400 0.210 0.000 2.532 94 K HA 0.501 4.818 4.320 -0.005 0.000 0.265 94 K C -0.048 176.565 176.600 0.021 0.000 0.948 94 K CA -1.056 55.288 56.287 0.095 0.000 0.842 94 K CB 0.945 33.479 32.500 0.056 0.000 1.392 94 K HN -0.177 nan 8.250 nan 0.000 0.436 95 M N 0.472 120.037 119.600 -0.058 0.000 2.394 95 M HA 0.086 4.563 4.480 -0.005 0.000 0.266 95 M C -0.214 175.896 176.300 -0.316 0.000 1.098 95 M CA 0.621 55.818 55.300 -0.171 0.000 1.149 95 M CB -0.969 31.564 32.600 -0.112 0.000 1.369 95 M HN 0.568 nan 8.290 nan 0.000 0.450 96 N N 2.326 120.877 118.700 -0.248 0.000 2.402 96 N HA 0.354 5.091 4.740 -0.005 0.000 0.252 96 N C -0.701 174.595 175.510 -0.357 0.000 1.118 96 N CA 0.247 53.122 53.050 -0.292 0.000 0.945 96 N CB 0.740 39.116 38.487 -0.185 0.000 1.147 96 N HN 0.238 nan 8.380 nan 0.000 0.495 97 L N 0.912 121.829 121.223 -0.510 0.000 2.333 97 L HA 0.585 4.922 4.340 -0.005 0.000 0.269 97 L C 0.737 177.399 176.870 -0.347 0.000 1.010 97 L CA -0.899 53.627 54.840 -0.522 0.000 0.818 97 L CB 1.972 43.589 42.059 -0.736 0.000 1.306 97 L HN 0.401 nan 8.230 nan 0.000 0.430 98 T N -1.719 112.666 114.554 -0.281 0.000 2.932 98 T HA 0.724 5.071 4.350 -0.005 0.000 0.289 98 T C -0.877 173.734 174.700 -0.149 0.000 1.039 98 T CA -0.652 61.315 62.100 -0.221 0.000 1.024 98 T CB 1.878 70.619 68.868 -0.212 0.000 1.090 98 T HN 0.536 nan 8.240 nan 0.000 0.496 99 Y N -0.911 119.213 120.300 -0.293 0.000 2.615 99 Y HA 0.834 5.381 4.550 -0.005 0.000 0.341 99 Y C -0.783 175.021 175.900 -0.159 0.000 1.089 99 Y CA -1.539 56.408 58.100 -0.254 0.000 1.049 99 Y CB 1.811 40.025 38.460 -0.410 0.000 1.296 99 Y HN 0.967 nan 8.280 nan 0.000 0.470 100 R N 2.823 123.340 120.500 0.030 0.000 2.533 100 R HA 0.541 4.878 4.340 -0.005 0.000 0.288 100 R C -2.026 174.310 176.300 0.061 0.000 1.039 100 R CA -0.714 55.374 56.100 -0.020 0.000 0.909 100 R CB 1.404 31.689 30.300 -0.025 0.000 1.195 100 R HN 0.954 nan 8.270 nan 0.000 0.438 101 I N 5.808 126.426 120.570 0.080 0.000 2.278 101 I HA 0.068 4.235 4.170 -0.005 0.000 0.296 101 I C 1.385 177.530 176.117 0.047 0.000 1.121 101 I CA -0.362 60.945 61.300 0.011 0.000 1.267 101 I CB 1.347 39.342 38.000 -0.008 0.000 1.447 101 I HN 0.481 nan 8.210 nan 0.000 0.509 102 V N 5.416 125.356 119.914 0.044 0.000 2.307 102 V HA -0.171 3.946 4.120 -0.005 0.000 0.245 102 V C 0.750 176.941 176.094 0.160 0.000 1.045 102 V CA 1.586 63.944 62.300 0.097 0.000 1.024 102 V CB -0.951 30.914 31.823 0.070 0.000 0.651 102 V HN 0.984 nan 8.190 nan 0.000 0.449 103 N N -2.313 116.483 118.700 0.160 0.000 2.902 103 N HA 0.394 5.131 4.740 -0.005 0.000 0.268 103 N C -1.530 174.119 175.510 0.230 0.000 1.450 103 N CA -0.894 52.318 53.050 0.270 0.000 0.819 103 N CB 1.211 39.848 38.487 0.249 0.000 1.540 103 N HN 0.055 nan 8.380 nan 0.000 0.545 104 Y N -1.473 118.883 120.300 0.093 0.000 2.536 104 Y HA 0.552 5.098 4.550 -0.006 0.000 0.347 104 Y C 0.619 176.169 175.900 -0.584 0.000 1.000 104 Y CA -0.799 57.154 58.100 -0.246 0.000 1.051 104 Y CB 2.281 40.487 38.460 -0.423 0.000 1.259 104 Y HN 0.632 nan 8.280 nan 0.000 0.468 105 T N 2.610 116.559 114.554 -1.009 0.000 2.899 105 T HA 0.195 4.542 4.350 -0.005 0.000 0.295 105 T C -1.848 172.679 174.700 -0.289 0.000 1.033 105 T CA -1.591 60.067 62.100 -0.736 0.000 1.084 105 T CB 0.697 69.031 68.868 -0.890 0.000 0.979 105 T HN 0.444 nan 8.240 nan 0.000 0.532 106 P HA 0.135 nan 4.420 nan 0.000 0.236 106 P C 0.540 177.805 177.300 -0.057 0.000 1.177 106 P CA 0.369 63.425 63.100 -0.072 0.000 0.773 106 P CB 0.234 31.916 31.700 -0.031 0.000 0.878 107 D N -1.193 119.172 120.400 -0.058 0.000 2.323 107 D HA 0.099 4.735 4.640 -0.005 0.000 0.209 107 D C 0.876 177.162 176.300 -0.023 0.000 0.973 107 D CA 0.935 54.924 54.000 -0.019 0.000 0.874 107 D CB 0.176 40.996 40.800 0.033 0.000 0.930 107 D HN 0.254 nan 8.370 nan 0.000 0.521 108 M N -0.619 118.948 119.600 -0.054 0.000 2.593 108 M HA 0.200 4.676 4.480 -0.005 0.000 0.290 108 M C -0.055 176.218 176.300 -0.045 0.000 1.244 108 M CA -0.773 54.501 55.300 -0.043 0.000 0.857 108 M CB 2.630 35.197 32.600 -0.055 0.000 1.738 108 M HN -0.269 nan 8.290 nan 0.000 0.461 109 T N -3.124 111.424 114.554 -0.011 0.000 2.860 109 T HA 0.201 4.548 4.350 -0.005 0.000 0.299 109 T C 0.773 175.493 174.700 0.033 0.000 1.045 109 T CA 0.009 62.123 62.100 0.024 0.000 1.071 109 T CB 0.527 69.419 68.868 0.039 0.000 0.985 109 T HN 0.673 nan 8.240 nan 0.000 0.537 110 H N 1.191 120.214 119.070 -0.078 0.000 2.357 110 H HA -0.117 4.436 4.556 -0.006 0.000 0.296 110 H C 2.648 178.020 175.328 0.073 0.000 1.108 110 H CA 2.779 58.752 56.048 -0.124 0.000 1.273 110 H CB -0.400 29.141 29.762 -0.368 0.000 1.367 110 H HN 0.822 nan 8.280 nan 0.000 0.498 111 S N 0.287 116.078 115.700 0.153 0.000 2.368 111 S HA -0.178 4.288 4.470 -0.005 0.000 0.224 111 S C 1.933 176.585 174.600 0.086 0.000 1.029 111 S CA 1.264 59.535 58.200 0.117 0.000 0.988 111 S CB -0.190 63.051 63.200 0.069 0.000 0.838 111 S HN 0.501 nan 8.310 nan 0.000 0.462 112 E N 0.934 121.163 120.200 0.049 0.000 2.049 112 E HA -0.130 4.217 4.350 -0.005 0.000 0.198 112 E C 2.212 178.790 176.600 -0.037 0.000 1.007 112 E CA 1.616 58.019 56.400 0.004 0.000 0.809 112 E CB -0.506 29.188 29.700 -0.010 0.000 0.749 112 E HN 0.420 nan 8.360 nan 0.000 0.450 113 V N 1.350 121.245 119.914 -0.031 0.000 2.261 113 V HA -0.277 3.840 4.120 -0.005 0.000 0.246 113 V C 2.065 178.105 176.094 -0.089 0.000 1.047 113 V CA 2.076 64.280 62.300 -0.159 0.000 1.015 113 V CB -0.550 31.274 31.823 0.001 0.000 0.642 113 V HN 0.249 nan 8.190 nan 0.000 0.446 114 E N 0.035 120.354 120.200 0.198 0.000 2.085 114 E HA -0.296 4.051 4.350 -0.005 0.000 0.194 114 E C 2.273 178.996 176.600 0.206 0.000 0.994 114 E CA 1.699 58.279 56.400 0.300 0.000 0.801 114 E CB -0.210 29.687 29.700 0.327 0.000 0.743 114 E HN 0.589 nan 8.360 nan 0.000 0.453 115 K N 0.732 121.194 120.400 0.103 0.000 2.097 115 K HA -0.090 4.227 4.320 -0.005 0.000 0.205 115 K C 2.114 178.717 176.600 0.006 0.000 1.050 115 K CA 1.098 57.418 56.287 0.056 0.000 0.938 115 K CB -0.070 32.442 32.500 0.021 0.000 0.718 115 K HN 0.093 nan 8.250 nan 0.000 0.442 116 A N 0.788 123.566 122.820 -0.070 0.000 1.877 116 A HA -0.092 4.225 4.320 -0.005 0.000 0.216 116 A C 1.997 179.579 177.584 -0.002 0.000 1.186 116 A CA 1.333 53.308 52.037 -0.103 0.000 0.620 116 A CB -0.911 17.921 19.000 -0.280 0.000 0.822 116 A HN 0.413 nan 8.150 nan 0.000 0.443 117 F N -0.192 119.795 119.950 0.061 0.000 2.146 117 F HA -0.132 4.391 4.527 -0.006 0.000 0.298 117 F C 2.418 178.287 175.800 0.114 0.000 1.096 117 F CA 1.434 59.474 58.000 0.066 0.000 1.275 117 F CB -0.041 39.025 39.000 0.109 0.000 1.008 117 F HN 0.177 nan 8.300 nan 0.000 0.480 118 K N 1.175 121.785 120.400 0.351 0.000 2.032 118 K HA -0.251 4.066 4.320 -0.005 0.000 0.209 118 K C 2.174 178.896 176.600 0.204 0.000 1.048 118 K CA 1.581 58.048 56.287 0.300 0.000 0.927 118 K CB -0.162 32.484 32.500 0.243 0.000 0.712 118 K HN 0.106 nan 8.250 nan 0.000 0.441 119 K N -0.064 120.406 120.400 0.116 0.000 2.057 119 K HA -0.107 4.210 4.320 -0.005 0.000 0.206 119 K C 1.980 178.671 176.600 0.152 0.000 1.050 119 K CA 1.152 57.451 56.287 0.020 0.000 0.935 119 K CB -0.153 32.185 32.500 -0.271 0.000 0.715 119 K HN 0.229 nan 8.250 nan 0.000 0.439 120 A N 0.479 123.461 122.820 0.270 0.000 1.933 120 A HA -0.134 4.183 4.320 -0.005 0.000 0.218 120 A C 1.931 179.570 177.584 0.091 0.000 1.175 120 A CA 1.282 53.408 52.037 0.149 0.000 0.628 120 A CB -0.777 18.248 19.000 0.042 0.000 0.814 120 A HN 0.368 nan 8.150 nan 0.000 0.444 121 F N -0.248 119.747 119.950 0.075 0.000 2.186 121 F HA -0.092 4.431 4.527 -0.006 0.000 0.299 121 F C 2.316 178.076 175.800 -0.066 0.000 1.090 121 F CA 1.613 59.438 58.000 -0.293 0.000 1.307 121 F CB -0.020 38.518 39.000 -0.770 0.000 1.019 121 F HN 0.139 nan 8.300 nan 0.000 0.489 122 K N 0.547 121.065 120.400 0.197 0.000 2.209 122 K HA -0.138 4.179 4.320 -0.005 0.000 0.204 122 K C 1.905 178.566 176.600 0.101 0.000 1.048 122 K CA 0.893 57.281 56.287 0.168 0.000 0.940 122 K CB -0.152 32.419 32.500 0.119 0.000 0.729 122 K HN 0.089 nan 8.250 nan 0.000 0.451 123 V N 0.136 120.040 119.914 -0.018 0.000 2.332 123 V HA -0.257 3.860 4.120 -0.005 0.000 0.248 123 V C 1.600 177.565 176.094 -0.215 0.000 1.055 123 V CA 2.032 64.204 62.300 -0.214 0.000 1.038 123 V CB -0.479 31.026 31.823 -0.530 0.000 0.651 123 V HN 0.478 nan 8.190 nan 0.000 0.450 124 W N -0.014 121.382 121.300 0.159 0.000 2.576 124 W HA -0.030 4.628 4.660 -0.004 0.000 0.275 124 W C 2.807 179.478 176.519 0.253 0.000 1.241 124 W CA 0.857 58.324 57.345 0.204 0.000 1.328 124 W CB -0.534 29.051 29.460 0.209 0.000 1.092 124 W HN 0.280 nan 8.180 nan 0.000 0.586 125 S N -0.461 115.543 115.700 0.506 0.000 2.428 125 S HA -0.149 4.318 4.470 -0.005 0.000 0.230 125 S C 1.273 176.007 174.600 0.224 0.000 1.014 125 S CA 1.299 59.726 58.200 0.378 0.000 0.957 125 S CB -0.471 62.985 63.200 0.427 0.000 0.784 125 S HN 0.055 nan 8.310 nan 0.000 0.499 126 D N 1.640 122.154 120.400 0.191 0.000 2.309 126 D HA -0.029 4.608 4.640 -0.005 0.000 0.212 126 D C 1.598 177.976 176.300 0.130 0.000 0.968 126 D CA 1.287 55.368 54.000 0.135 0.000 0.882 126 D CB 0.109 40.976 40.800 0.110 0.000 0.918 126 D HN 0.598 nan 8.370 nan 0.000 0.503 127 V N -2.907 117.104 119.914 0.162 0.000 3.253 127 V HA 0.360 4.476 4.120 -0.005 0.000 0.320 127 V C 0.260 176.465 176.094 0.184 0.000 1.442 127 V CA 0.144 62.539 62.300 0.158 0.000 1.097 127 V CB 0.201 32.118 31.823 0.157 0.000 1.008 127 V HN 0.042 nan 8.190 nan 0.000 0.463 128 T N -3.561 111.103 114.554 0.183 0.000 2.812 128 T HA 0.644 4.991 4.350 -0.005 0.000 0.294 128 T C -2.883 171.877 174.700 0.100 0.000 1.159 128 T CA -1.245 60.956 62.100 0.169 0.000 1.008 128 T CB 1.704 70.694 68.868 0.203 0.000 1.289 128 T HN -0.013 nan 8.240 nan 0.000 0.514 129 P HA 0.299 nan 4.420 nan 0.000 0.253 129 P C 0.060 177.319 177.300 -0.069 0.000 1.260 129 P CA -0.183 62.927 63.100 0.017 0.000 0.800 129 P CB -0.221 31.501 31.700 0.035 0.000 1.162 130 L N 0.507 121.653 121.223 -0.129 0.000 2.461 130 L HA 0.185 4.521 4.340 -0.005 0.000 0.272 130 L C 0.931 177.562 176.870 -0.399 0.000 1.197 130 L CA 0.226 54.846 54.840 -0.366 0.000 0.836 130 L CB 0.131 41.892 42.059 -0.497 0.000 1.105 130 L HN 0.052 nan 8.230 nan 0.000 0.477 131 N N 1.975 120.286 118.700 -0.648 0.000 2.430 131 N HA 0.357 5.094 4.740 -0.005 0.000 0.290 131 N C -1.794 173.297 175.510 -0.698 0.000 1.063 131 N CA -0.423 52.353 53.050 -0.456 0.000 0.883 131 N CB 1.384 39.716 38.487 -0.259 0.000 1.465 131 N HN 0.247 nan 8.380 nan 0.000 0.493 132 F N 1.147 120.997 119.950 -0.168 0.000 2.426 132 F HA 0.367 4.890 4.527 -0.006 0.000 0.348 132 F C 0.456 176.162 175.800 -0.158 0.000 1.124 132 F CA -0.430 57.416 58.000 -0.256 0.000 1.008 132 F CB 2.090 40.797 39.000 -0.488 0.000 1.139 132 F HN 0.140 nan 8.300 nan 0.000 0.452 133 T N 3.260 117.761 114.554 -0.088 0.000 2.791 133 T HA 0.330 4.677 4.350 -0.005 0.000 0.288 133 T C -0.150 174.279 174.700 -0.452 0.000 0.999 133 T CA -0.733 61.252 62.100 -0.193 0.000 0.952 133 T CB 0.910 69.666 68.868 -0.187 0.000 0.938 133 T HN 0.491 nan 8.240 nan 0.000 0.444 134 R N 3.566 123.690 120.500 -0.628 0.000 2.489 134 R HA 0.308 4.645 4.340 -0.005 0.000 0.287 134 R C -0.703 175.219 176.300 -0.631 0.000 1.053 134 R CA -0.025 55.479 56.100 -0.993 0.000 1.036 134 R CB 0.124 29.962 30.300 -0.771 0.000 0.966 134 R HN 0.572 nan 8.270 nan 0.000 0.432 135 L N 4.718 125.606 121.223 -0.558 0.000 2.317 135 L HA 0.272 4.609 4.340 -0.005 0.000 0.281 135 L C 0.721 177.429 176.870 -0.271 0.000 1.024 135 L CA -0.633 53.998 54.840 -0.349 0.000 0.810 135 L CB 1.769 43.702 42.059 -0.209 0.000 1.240 135 L HN 0.894 nan 8.230 nan 0.000 0.427 136 H N 0.221 119.254 119.070 -0.062 0.000 2.384 136 H HA 0.045 4.598 4.556 -0.005 0.000 0.300 136 H C -0.148 175.190 175.328 0.016 0.000 1.057 136 H CA 0.793 56.840 56.048 -0.003 0.000 1.370 136 H CB 0.624 30.393 29.762 0.011 0.000 1.417 136 H HN 0.623 nan 8.280 nan 0.000 0.527 137 D N -2.410 118.060 120.400 0.116 0.000 2.801 137 D HA 0.447 5.084 4.640 -0.005 0.000 0.277 137 D C 0.114 176.431 176.300 0.029 0.000 1.125 137 D CA 0.321 54.364 54.000 0.072 0.000 1.102 137 D CB 1.492 42.335 40.800 0.070 0.000 1.400 137 D HN 0.367 nan 8.370 nan 0.000 0.601 138 G N -0.549 108.268 108.800 0.027 0.000 2.642 138 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.231 138 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.231 138 G C -0.718 174.188 174.900 0.010 0.000 1.338 138 G CA -0.210 44.898 45.100 0.014 0.000 0.883 138 G HN 0.530 nan 8.290 nan 0.000 0.570 139 I N 1.564 122.136 120.570 0.004 0.000 2.339 139 I HA 0.614 4.781 4.170 -0.005 0.000 0.290 139 I C 0.827 176.938 176.117 -0.011 0.000 0.994 139 I CA -0.184 61.121 61.300 0.008 0.000 1.191 139 I CB 1.432 39.446 38.000 0.023 0.000 1.343 139 I HN 0.964 nan 8.210 nan 0.000 0.458 140 A N 4.685 127.496 122.820 -0.015 0.000 2.299 140 A HA 0.405 4.722 4.320 -0.005 0.000 0.332 140 A C 0.622 178.199 177.584 -0.012 0.000 1.131 140 A CA -0.598 51.413 52.037 -0.043 0.000 0.844 140 A CB 0.729 19.687 19.000 -0.071 0.000 1.251 140 A HN 0.748 nan 8.150 nan 0.000 0.486 141 D N 0.148 120.512 120.400 -0.060 0.000 2.092 141 D HA -0.098 4.538 4.640 -0.005 0.000 0.193 141 D C 0.276 176.606 176.300 0.050 0.000 0.994 141 D CA 1.768 55.743 54.000 -0.041 0.000 0.828 141 D CB -0.069 40.492 40.800 -0.399 0.000 0.963 141 D HN 0.505 nan 8.370 nan 0.000 0.450 142 I N 1.773 122.337 120.570 -0.010 0.000 2.328 142 I HA 0.107 4.274 4.170 -0.005 0.000 0.287 142 I C -0.091 176.073 176.117 0.078 0.000 1.012 142 I CA -0.294 61.050 61.300 0.074 0.000 1.195 142 I CB 1.162 39.188 38.000 0.042 0.000 1.350 142 I HN -0.255 nan 8.210 nan 0.000 0.464 143 M N 7.595 127.246 119.600 0.085 0.000 2.129 143 M HA 0.492 4.969 4.480 -0.005 0.000 0.348 143 M C -0.498 175.850 176.300 0.079 0.000 1.116 143 M CA -0.344 54.994 55.300 0.063 0.000 1.022 143 M CB 1.390 34.013 32.600 0.038 0.000 1.599 143 M HN 0.390 nan 8.290 nan 0.000 0.449 144 I N 2.907 123.495 120.570 0.030 0.000 2.354 144 I HA 0.462 4.629 4.170 -0.005 0.000 0.292 144 I C 0.158 176.233 176.117 -0.070 0.000 0.989 144 I CA -0.275 60.999 61.300 -0.044 0.000 1.188 144 I CB 1.699 39.517 38.000 -0.303 0.000 1.342 144 I HN 0.740 nan 8.210 nan 0.000 0.457 145 S N 4.953 120.617 115.700 -0.061 0.000 2.579 145 S HA 0.691 5.157 4.470 -0.005 0.000 0.272 145 S C -1.090 173.379 174.600 -0.218 0.000 1.141 145 S CA -0.829 57.318 58.200 -0.088 0.000 0.843 145 S CB 1.517 64.705 63.200 -0.021 0.000 1.122 145 S HN 0.281 nan 8.310 nan 0.000 0.468 146 F N 0.762 120.747 119.950 0.059 0.000 2.436 146 F HA 0.819 5.343 4.527 -0.006 0.000 0.340 146 F C 1.017 176.843 175.800 0.043 0.000 1.113 146 F CA 0.081 58.116 58.000 0.059 0.000 1.022 146 F CB 2.198 41.214 39.000 0.026 0.000 1.128 146 F HN 1.097 nan 8.300 nan 0.000 0.466 147 G N 2.297 111.212 108.800 0.191 0.000 2.682 147 G HA2 0.745 4.701 3.960 -0.005 0.000 0.290 147 G HA3 0.745 4.701 3.960 -0.005 0.000 0.290 147 G C -1.740 173.290 174.900 0.217 0.000 1.425 147 G CA -0.892 44.302 45.100 0.158 0.000 0.807 147 G HN 0.743 nan 8.290 nan 0.000 0.482 148 I N -3.231 117.494 120.570 0.257 0.000 2.828 148 I HA 0.728 4.894 4.170 -0.005 0.000 0.302 148 I C 0.286 176.618 176.117 0.358 0.000 1.101 148 I CA -1.098 60.378 61.300 0.294 0.000 1.031 148 I CB 2.375 40.485 38.000 0.183 0.000 1.231 148 I HN 0.571 nan 8.210 nan 0.000 0.427 149 K N 1.488 122.115 120.400 0.378 0.000 1.931 149 K HA -0.203 4.114 4.320 -0.005 0.000 0.126 149 K C -0.207 176.594 176.600 0.335 0.000 1.372 149 K CA 1.310 57.778 56.287 0.302 0.000 0.483 149 K CB -1.298 31.316 32.500 0.189 0.000 0.562 149 K HN 0.839 nan 8.250 nan 0.000 0.923 150 E N 2.978 123.288 120.200 0.183 0.000 2.324 150 E HA 0.021 4.368 4.350 -0.005 0.000 0.271 150 E C 1.012 177.692 176.600 0.132 0.000 1.028 150 E CA 0.397 56.839 56.400 0.069 0.000 0.890 150 E CB 0.056 29.767 29.700 0.019 0.000 1.004 150 E HN 0.671 nan 8.360 nan 0.000 0.431 151 H N 0.964 120.056 119.070 0.036 0.000 3.480 151 H HA 0.283 4.836 4.556 -0.005 0.000 0.257 151 H C 0.662 175.993 175.328 0.004 0.000 1.196 151 H CA 0.166 56.227 56.048 0.022 0.000 1.100 151 H CB 0.674 30.450 29.762 0.022 0.000 1.683 151 H HN 0.639 nan 8.280 nan 0.000 0.702 152 G N 1.584 110.277 108.800 -0.179 0.000 2.186 152 G HA2 -0.143 3.813 3.960 -0.005 0.000 0.130 152 G HA3 -0.143 3.813 3.960 -0.005 0.000 0.130 152 G C -0.853 174.063 174.900 0.026 0.000 1.031 152 G CA 0.008 45.080 45.100 -0.046 0.000 0.697 152 G HN 0.755 nan 8.290 nan 0.000 0.494 153 D N -1.884 118.429 120.400 -0.144 0.000 2.825 153 D HA 0.516 5.153 4.640 -0.005 0.000 0.327 153 D C 0.289 176.379 176.300 -0.350 0.000 1.277 153 D CA -1.137 52.796 54.000 -0.111 0.000 0.950 153 D CB -0.110 40.964 40.800 0.456 0.000 1.438 153 D HN -0.073 nan 8.370 nan 0.000 0.526 154 F N -1.191 118.615 119.950 -0.241 0.000 2.731 154 F HA 0.244 4.767 4.527 -0.006 0.000 0.304 154 F C -0.044 175.262 175.800 -0.823 0.000 1.133 154 F CA -0.168 57.494 58.000 -0.564 0.000 1.380 154 F CB 0.109 38.696 39.000 -0.688 0.000 1.079 154 F HN 0.124 nan 8.300 nan 0.000 0.550 155 Y N 0.613 120.900 120.300 -0.021 0.000 2.562 155 Y HA 0.289 4.836 4.550 -0.005 0.000 0.363 155 Y C -2.439 173.389 175.900 -0.121 0.000 0.991 155 Y CA -3.406 54.613 58.100 -0.135 0.000 1.121 155 Y CB -0.471 37.714 38.460 -0.459 0.000 1.159 155 Y HN -0.140 nan 8.280 nan 0.000 0.651 156 P HA -0.036 nan 4.420 nan 0.000 0.268 156 P C -0.197 177.188 177.300 0.142 0.000 1.205 156 P CA 0.248 63.369 63.100 0.036 0.000 0.771 156 P CB 0.902 32.633 31.700 0.052 0.000 0.858 157 F N 1.837 122.026 119.950 0.398 0.000 2.399 157 F HA 0.118 4.642 4.527 -0.006 0.000 0.313 157 F C 1.666 177.561 175.800 0.160 0.000 1.202 157 F CA 0.324 58.473 58.000 0.247 0.000 1.192 157 F CB 0.029 39.133 39.000 0.172 0.000 1.256 157 F HN 0.337 nan 8.300 nan 0.000 0.558 158 D N -1.418 119.187 120.400 0.343 0.000 2.563 158 D HA 0.364 5.001 4.640 -0.005 0.000 0.237 158 D C 0.697 177.072 176.300 0.124 0.000 1.282 158 D CA 0.356 54.470 54.000 0.190 0.000 0.816 158 D CB 0.071 40.965 40.800 0.157 0.000 1.066 158 D HN 0.783 nan 8.370 nan 0.000 0.501 159 G N 0.993 109.867 108.800 0.123 0.000 2.681 159 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.220 159 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.220 159 G C -2.674 172.230 174.900 0.007 0.000 1.353 159 G CA -0.768 44.369 45.100 0.061 0.000 0.872 159 G HN 0.207 nan 8.290 nan 0.000 0.557 160 P HA 0.388 nan 4.420 nan 0.000 0.265 160 P C 0.665 177.936 177.300 -0.048 0.000 1.187 160 P CA 1.345 64.415 63.100 -0.049 0.000 0.766 160 P CB 0.672 32.352 31.700 -0.034 0.000 0.820 161 S N 0.682 116.332 115.700 -0.084 0.000 3.585 161 S HA 0.027 4.493 4.470 -0.005 0.000 0.638 161 S C 0.880 175.428 174.600 -0.087 0.000 2.340 161 S CA 1.206 59.361 58.200 -0.075 0.000 2.517 161 S CB -1.643 61.557 63.200 0.001 0.000 0.329 161 S HN 1.201 nan 8.310 nan 0.000 1.795 162 G N 0.036 108.799 108.800 -0.063 0.000 2.514 162 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.265 162 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.265 162 G C -0.470 174.397 174.900 -0.055 0.000 1.150 162 G CA 0.090 45.173 45.100 -0.029 0.000 0.959 162 G HN 1.488 nan 8.290 nan 0.000 0.556 163 L N 1.632 122.872 121.223 0.029 0.000 2.559 163 L HA 0.300 4.636 4.340 -0.005 0.000 0.274 163 L C 1.818 178.660 176.870 -0.048 0.000 1.205 163 L CA 0.845 55.737 54.840 0.086 0.000 0.907 163 L CB 0.699 42.942 42.059 0.306 0.000 1.153 163 L HN 0.502 nan 8.230 nan 0.000 0.490 164 L N 3.155 124.305 121.223 -0.122 0.000 2.316 164 L HA 0.488 4.825 4.340 -0.005 0.000 0.207 164 L C 0.712 177.508 176.870 -0.123 0.000 1.070 164 L CA 0.474 55.167 54.840 -0.245 0.000 0.820 164 L CB -0.155 41.689 42.059 -0.359 0.000 0.992 164 L HN 0.766 nan 8.230 nan 0.000 0.466 165 A N -0.789 122.010 122.820 -0.035 0.000 2.549 165 A HA 0.577 4.894 4.320 -0.005 0.000 0.291 165 A C -1.585 175.983 177.584 -0.027 0.000 1.034 165 A CA -0.643 51.298 52.037 -0.160 0.000 0.655 165 A CB 0.827 19.534 19.000 -0.488 0.000 1.299 165 A HN 0.303 nan 8.150 nan 0.000 0.427 166 H N -0.869 118.135 119.070 -0.110 0.000 3.037 166 H HA 0.870 5.423 4.556 -0.006 0.000 0.355 166 H C -0.770 174.292 175.328 -0.443 0.000 1.263 166 H CA -0.475 55.405 56.048 -0.281 0.000 1.129 166 H CB 1.489 31.031 29.762 -0.366 0.000 1.861 166 H HN 1.741 nan 8.280 nan 0.000 0.546 167 A N 1.578 124.225 122.820 -0.289 0.000 2.498 167 A HA 0.633 4.950 4.320 -0.005 0.000 0.298 167 A C -1.714 175.618 177.584 -0.420 0.000 1.075 167 A CA -0.757 51.123 52.037 -0.263 0.000 0.714 167 A CB 1.484 20.458 19.000 -0.042 0.000 1.299 167 A HN 0.410 nan 8.150 nan 0.000 0.407 168 F N 1.094 121.003 119.950 -0.068 0.000 2.397 168 F HA 0.527 5.051 4.527 -0.005 0.000 0.331 168 F C -1.948 173.833 175.800 -0.031 0.000 1.090 168 F CA -1.968 55.992 58.000 -0.068 0.000 1.065 168 F CB 1.167 40.164 39.000 -0.005 0.000 1.184 168 F HN 0.291 nan 8.300 nan 0.000 0.499 169 P HA 0.096 nan 4.420 nan 0.000 0.271 169 P C -2.576 174.684 177.300 -0.067 0.000 1.244 169 P CA -0.941 62.161 63.100 0.003 0.000 0.793 169 P CB -0.143 31.522 31.700 -0.057 0.000 0.984 170 P HA 0.265 nan 4.420 nan 0.000 0.266 170 P C 0.182 177.101 177.300 -0.636 0.000 1.193 170 P CA 1.001 63.601 63.100 -0.833 0.000 0.770 170 P CB 0.112 31.081 31.700 -1.219 0.000 0.836 171 G N 1.554 109.898 108.800 -0.760 0.000 2.368 171 G HA2 0.230 4.187 3.960 -0.005 0.000 0.302 171 G HA3 0.230 4.187 3.960 -0.005 0.000 0.302 171 G C -3.359 171.458 174.900 -0.138 0.000 1.329 171 G CA -0.923 43.970 45.100 -0.346 0.000 0.935 171 G HN 0.260 nan 8.290 nan 0.000 0.590 172 P HA 0.258 nan 4.420 nan 0.000 0.271 172 P C 0.807 178.141 177.300 0.056 0.000 1.233 172 P CA 0.182 63.303 63.100 0.035 0.000 0.789 172 P CB 0.472 32.180 31.700 0.014 0.000 0.951 173 N N -0.143 118.615 118.700 0.096 0.000 1.758 173 N HA -0.317 4.419 4.740 -0.005 0.000 0.152 173 N C 1.345 176.962 175.510 0.179 0.000 0.558 173 N CA 2.045 55.179 53.050 0.140 0.000 1.229 173 N CB -1.847 36.714 38.487 0.124 0.000 1.337 173 N HN 0.573 nan 8.380 nan 0.000 0.432 174 Y N 1.601 121.806 120.300 -0.159 0.000 2.497 174 Y HA 0.059 4.605 4.550 -0.006 0.000 0.292 174 Y C 1.872 177.622 175.900 -0.250 0.000 1.137 174 Y CA 0.136 58.036 58.100 -0.332 0.000 1.285 174 Y CB -0.347 37.656 38.460 -0.762 0.000 0.991 174 Y HN 0.403 nan 8.280 nan 0.000 0.556 175 G N 0.089 108.909 108.800 0.033 0.000 2.178 175 G HA2 0.254 4.210 3.960 -0.005 0.000 0.244 175 G HA3 0.254 4.210 3.960 -0.005 0.000 0.244 175 G C 1.102 176.160 174.900 0.264 0.000 1.213 175 G CA 0.440 45.596 45.100 0.094 0.000 0.912 175 G HN 0.592 nan 8.290 nan 0.000 0.474 176 G N 2.368 111.373 108.800 0.341 0.000 2.253 176 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.251 176 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.251 176 G C 0.329 175.429 174.900 0.332 0.000 0.998 176 G CA 0.424 45.817 45.100 0.489 0.000 0.621 176 G HN 0.824 nan 8.290 nan 0.000 0.524 177 D N 1.323 121.890 120.400 0.279 0.000 2.423 177 D HA 0.564 5.201 4.640 -0.005 0.000 0.238 177 D C 0.537 176.905 176.300 0.113 0.000 1.142 177 D CA 1.233 55.340 54.000 0.177 0.000 0.884 177 D CB 1.255 42.100 40.800 0.075 0.000 1.199 177 D HN 0.929 nan 8.370 nan 0.000 0.438 178 A N 2.588 125.442 122.820 0.057 0.000 2.356 178 A HA 0.529 4.846 4.320 -0.005 0.000 0.310 178 A C -1.025 176.502 177.584 -0.096 0.000 1.075 178 A CA -0.646 51.333 52.037 -0.096 0.000 0.746 178 A CB 0.803 19.840 19.000 0.061 0.000 1.221 178 A HN 0.691 nan 8.150 nan 0.000 0.443 179 H N 0.634 119.456 119.070 -0.414 0.000 2.495 179 H HA 0.596 5.148 4.556 -0.005 0.000 0.348 179 H C -1.607 173.352 175.328 -0.615 0.000 1.113 179 H CA -0.489 55.347 56.048 -0.354 0.000 1.195 179 H CB 1.913 31.520 29.762 -0.258 0.000 1.521 179 H HN 0.573 nan 8.280 nan 0.000 0.509 180 F N 0.896 120.705 119.950 -0.234 0.000 2.520 180 F HA 0.112 4.635 4.527 -0.006 0.000 0.322 180 F C 0.145 175.723 175.800 -0.371 0.000 1.103 180 F CA -0.984 56.791 58.000 -0.375 0.000 0.926 180 F CB 1.507 40.060 39.000 -0.745 0.000 1.154 180 F HN 0.504 nan 8.300 nan 0.000 0.453 181 D N 2.234 122.334 120.400 -0.501 0.000 2.336 181 D HA 0.023 4.660 4.640 -0.005 0.000 0.249 181 D C 0.386 176.761 176.300 0.124 0.000 1.213 181 D CA 0.240 53.773 54.000 -0.778 0.000 0.870 181 D CB 0.618 40.731 40.800 -1.146 0.000 1.076 181 D HN 0.435 nan 8.370 nan 0.000 0.483 182 D N 2.445 122.968 120.400 0.205 0.000 2.336 182 D HA -0.048 4.589 4.640 -0.005 0.000 0.229 182 D C 0.317 176.691 176.300 0.123 0.000 1.061 182 D CA 0.098 54.293 54.000 0.325 0.000 0.875 182 D CB 0.351 41.318 40.800 0.279 0.000 0.904 182 D HN 0.397 nan 8.370 nan 0.000 0.525 183 D N 0.155 120.571 120.400 0.027 0.000 2.340 183 D HA -0.019 4.618 4.640 -0.005 0.000 0.220 183 D C 0.339 176.563 176.300 -0.127 0.000 1.039 183 D CA 0.335 54.319 54.000 -0.027 0.000 0.866 183 D CB 0.455 41.254 40.800 -0.002 0.000 0.913 183 D HN 0.202 nan 8.370 nan 0.000 0.523 184 E N 0.082 120.131 120.200 -0.251 0.000 2.349 184 E HA 0.189 4.536 4.350 -0.005 0.000 0.262 184 E C -0.005 176.284 176.600 -0.520 0.000 1.088 184 E CA -0.045 56.042 56.400 -0.522 0.000 0.899 184 E CB 0.719 29.749 29.700 -1.116 0.000 1.044 184 E HN -0.179 nan 8.360 nan 0.000 0.420 185 T N 2.243 116.543 114.554 -0.423 0.000 2.747 185 T HA 0.213 4.560 4.350 -0.005 0.000 0.301 185 T C -0.407 174.090 174.700 -0.338 0.000 0.952 185 T CA -0.378 61.548 62.100 -0.291 0.000 0.983 185 T CB -0.191 68.574 68.868 -0.171 0.000 0.930 185 T HN 0.190 nan 8.240 nan 0.000 0.494 186 W N 2.918 124.207 121.300 -0.018 0.000 2.315 186 W HA 0.486 5.142 4.660 -0.006 0.000 0.316 186 W C 0.958 177.447 176.519 -0.049 0.000 1.211 186 W CA -0.668 56.665 57.345 -0.021 0.000 1.201 186 W CB 0.901 30.336 29.460 -0.042 0.000 1.184 186 W HN 0.582 nan 8.180 nan 0.000 0.544 187 T N -1.809 112.874 114.554 0.215 0.000 2.865 187 T HA 0.365 4.712 4.350 -0.005 0.000 0.294 187 T C 0.136 174.900 174.700 0.106 0.000 1.119 187 T CA -0.923 61.234 62.100 0.095 0.000 1.007 187 T CB 1.666 70.541 68.868 0.012 0.000 1.225 187 T HN 0.165 nan 8.240 nan 0.000 0.515 188 S N 0.448 116.186 115.700 0.063 0.000 2.556 188 S HA 0.286 4.753 4.470 -0.005 0.000 0.216 188 S C 1.066 175.723 174.600 0.096 0.000 0.970 188 S CA 0.096 58.340 58.200 0.073 0.000 0.912 188 S CB -0.304 62.916 63.200 0.033 0.000 0.790 188 S HN 0.944 nan 8.310 nan 0.000 0.504 189 S N 0.847 116.577 115.700 0.050 0.000 2.894 189 S HA 0.398 4.864 4.470 -0.005 0.000 0.298 189 S C 1.048 175.514 174.600 -0.224 0.000 1.054 189 S CA 0.122 58.318 58.200 -0.007 0.000 0.903 189 S CB 0.719 63.893 63.200 -0.044 0.000 1.356 189 S HN 0.162 nan 8.310 nan 0.000 0.626 190 S N -0.593 114.850 115.700 -0.428 0.000 2.535 190 S HA 0.275 4.742 4.470 -0.005 0.000 0.214 190 S C 0.620 174.941 174.600 -0.465 0.000 0.980 190 S CA -0.321 57.348 58.200 -0.885 0.000 0.907 190 S CB -0.365 62.451 63.200 -0.641 0.000 0.790 190 S HN 0.604 nan 8.310 nan 0.000 0.510 191 K N 1.771 122.001 120.400 -0.283 0.000 2.168 191 K HA 0.406 4.722 4.320 -0.005 0.000 0.258 191 K C 1.363 177.801 176.600 -0.271 0.000 1.010 191 K CA 0.847 56.996 56.287 -0.230 0.000 0.929 191 K CB 0.492 32.900 32.500 -0.152 0.000 0.998 191 K HN 0.288 nan 8.250 nan 0.000 0.479 192 G N 1.901 110.505 108.800 -0.327 0.000 2.652 192 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.318 192 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.318 192 G C -0.776 173.703 174.900 -0.700 0.000 1.295 192 G CA 0.612 45.446 45.100 -0.444 0.000 0.999 192 G HN 0.616 nan 8.290 nan 0.000 0.548 193 Y N 0.762 120.826 120.300 -0.394 0.000 2.376 193 Y HA 0.484 5.031 4.550 -0.006 0.000 0.340 193 Y C 0.604 176.520 175.900 0.026 0.000 0.965 193 Y CA -0.796 57.053 58.100 -0.418 0.000 1.078 193 Y CB 1.551 39.549 38.460 -0.771 0.000 1.193 193 Y HN 0.569 nan 8.280 nan 0.000 0.452 194 N N 3.577 122.515 118.700 0.396 0.000 2.431 194 N HA -0.037 4.700 4.740 -0.005 0.000 0.265 194 N C 0.769 176.568 175.510 0.482 0.000 1.184 194 N CA 0.066 53.382 53.050 0.442 0.000 0.943 194 N CB 0.853 39.675 38.487 0.559 0.000 1.080 194 N HN 0.828 nan 8.380 nan 0.000 0.477 195 L N 6.751 128.196 121.223 0.371 0.000 2.017 195 L HA -0.116 4.220 4.340 -0.005 0.000 0.208 195 L C 1.999 178.842 176.870 -0.046 0.000 1.073 195 L CA 1.721 56.612 54.840 0.085 0.000 0.745 195 L CB -0.943 40.987 42.059 -0.215 0.000 0.894 195 L HN 0.699 nan 8.230 nan 0.000 0.432 196 F N -0.952 118.940 119.950 -0.098 0.000 2.091 196 F HA -0.305 4.218 4.527 -0.007 0.000 0.299 196 F C 2.026 177.770 175.800 -0.092 0.000 1.103 196 F CA 1.867 59.783 58.000 -0.140 0.000 1.228 196 F CB -0.304 38.620 39.000 -0.127 0.000 0.984 196 F HN 0.157 nan 8.300 nan 0.000 0.477 197 L N 0.270 121.243 121.223 -0.416 0.000 2.005 197 L HA -0.125 4.211 4.340 -0.005 0.000 0.207 197 L C 2.429 179.218 176.870 -0.135 0.000 1.072 197 L CA 1.421 55.990 54.840 -0.452 0.000 0.744 197 L CB -0.964 41.107 42.059 0.020 0.000 0.895 197 L HN 0.114 nan 8.230 nan 0.000 0.433 198 V N -0.309 119.701 119.914 0.161 0.000 2.332 198 V HA -0.315 3.802 4.120 -0.005 0.000 0.248 198 V C 2.704 178.860 176.094 0.102 0.000 1.055 198 V CA 1.629 64.080 62.300 0.252 0.000 1.038 198 V CB -1.298 30.823 31.823 0.496 0.000 0.651 198 V HN 0.542 nan 8.190 nan 0.000 0.450 199 A N 0.065 122.859 122.820 -0.043 0.000 1.877 199 A HA -0.123 4.194 4.320 -0.005 0.000 0.216 199 A C 2.448 179.568 177.584 -0.775 0.000 1.186 199 A CA 2.128 53.914 52.037 -0.419 0.000 0.620 199 A CB -0.879 17.875 19.000 -0.410 0.000 0.822 199 A HN 0.582 nan 8.150 nan 0.000 0.443 200 A N -0.992 121.547 122.820 -0.470 0.000 1.940 200 A HA -0.203 4.114 4.320 -0.005 0.000 0.219 200 A C 1.994 179.648 177.584 0.116 0.000 1.176 200 A CA 2.188 54.096 52.037 -0.216 0.000 0.631 200 A CB -0.880 17.767 19.000 -0.589 0.000 0.814 200 A HN 0.822 nan 8.150 nan 0.000 0.446 201 H N -0.276 118.754 119.070 -0.066 0.000 2.299 201 H HA -0.088 4.464 4.556 -0.006 0.000 0.302 201 H C 1.963 177.253 175.328 -0.064 0.000 1.078 201 H CA 1.834 57.897 56.048 0.025 0.000 1.323 201 H CB 0.062 29.854 29.762 0.051 0.000 1.381 201 H HN 0.367 nan 8.280 nan 0.000 0.498 202 E N 0.327 120.519 120.200 -0.012 0.000 2.153 202 E HA -0.175 4.172 4.350 -0.005 0.000 0.194 202 E C 2.225 178.804 176.600 -0.034 0.000 0.988 202 E CA 0.994 57.361 56.400 -0.056 0.000 0.811 202 E CB -0.469 29.088 29.700 -0.239 0.000 0.746 202 E HN 0.637 nan 8.360 nan 0.000 0.466 203 F N 0.525 120.406 119.950 -0.115 0.000 2.407 203 F HA -0.010 4.514 4.527 -0.006 0.000 0.299 203 F C 2.426 177.942 175.800 -0.472 0.000 1.097 203 F CA 0.179 58.040 58.000 -0.232 0.000 1.422 203 F CB -0.220 38.581 39.000 -0.331 0.000 1.067 203 F HN 0.116 nan 8.300 nan 0.000 0.539 204 G N -0.011 108.548 108.800 -0.401 0.000 2.440 204 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.218 204 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.218 204 G C 1.357 175.958 174.900 -0.498 0.000 1.154 204 G CA 0.820 45.416 45.100 -0.839 0.000 0.767 204 G HN 0.325 nan 8.290 nan 0.000 0.552 205 H N 0.759 119.679 119.070 -0.251 0.000 2.326 205 H HA 0.024 4.577 4.556 -0.005 0.000 0.301 205 H C 2.999 178.290 175.328 -0.062 0.000 1.081 205 H CA 1.316 57.254 56.048 -0.184 0.000 1.334 205 H CB -0.546 29.091 29.762 -0.207 0.000 1.385 205 H HN 0.267 nan 8.280 nan 0.000 0.504 206 S N 0.505 116.296 115.700 0.152 0.000 2.440 206 S HA -0.079 4.388 4.470 -0.005 0.000 0.240 206 S C 2.041 176.876 174.600 0.391 0.000 1.014 206 S CA 0.760 59.120 58.200 0.267 0.000 0.980 206 S CB -0.112 63.266 63.200 0.297 0.000 0.775 206 S HN 0.278 nan 8.310 nan 0.000 0.499 207 L N -0.520 120.826 121.223 0.205 0.000 2.693 207 L HA 0.347 4.684 4.340 -0.005 0.000 0.235 207 L C 1.469 178.501 176.870 0.269 0.000 1.127 207 L CA 0.324 55.359 54.840 0.325 0.000 0.914 207 L CB 0.337 42.433 42.059 0.062 0.000 1.193 207 L HN 0.420 nan 8.230 nan 0.000 0.502 208 G N 0.327 109.174 108.800 0.078 0.000 2.159 208 G HA2 -0.173 3.783 3.960 -0.005 0.000 0.170 208 G HA3 -0.173 3.783 3.960 -0.005 0.000 0.170 208 G C -0.053 174.825 174.900 -0.036 0.000 1.007 208 G CA -0.638 44.465 45.100 0.004 0.000 0.672 208 G HN 0.093 nan 8.290 nan 0.000 0.507 209 L N 1.263 122.439 121.223 -0.079 0.000 2.275 209 L HA 0.519 4.856 4.340 -0.005 0.000 0.288 209 L C 0.394 177.234 176.870 -0.050 0.000 1.046 209 L CA -0.777 54.002 54.840 -0.100 0.000 0.805 209 L CB 1.227 43.172 42.059 -0.190 0.000 1.193 209 L HN 0.119 nan 8.230 nan 0.000 0.426 210 D N 0.669 121.060 120.400 -0.015 0.000 2.511 210 D HA 0.181 4.818 4.640 -0.005 0.000 0.276 210 D C -0.144 176.167 176.300 0.019 0.000 1.220 210 D CA -0.338 53.662 54.000 -0.001 0.000 1.077 210 D CB 0.583 41.369 40.800 -0.024 0.000 1.126 210 D HN 0.357 nan 8.370 nan 0.000 0.583 211 H N -0.652 118.512 119.070 0.156 0.000 2.790 211 H HA 0.238 4.791 4.556 -0.006 0.000 0.358 211 H C 0.077 175.468 175.328 0.106 0.000 1.103 211 H CA -0.012 56.115 56.048 0.131 0.000 1.426 211 H CB 0.786 30.613 29.762 0.107 0.000 1.424 211 H HN 0.007 nan 8.280 nan 0.000 0.599 212 S N 0.859 116.738 115.700 0.297 0.000 2.646 212 S HA 0.145 4.612 4.470 -0.005 0.000 0.276 212 S C 0.782 175.561 174.600 0.298 0.000 1.222 212 S CA -0.829 57.522 58.200 0.251 0.000 1.014 212 S CB 0.732 64.081 63.200 0.249 0.000 0.991 212 S HN 0.684 nan 8.310 nan 0.000 0.533 213 K N 1.008 121.556 120.400 0.245 0.000 2.358 213 K HA 0.134 4.450 4.320 -0.005 0.000 0.197 213 K C -0.463 176.277 176.600 0.234 0.000 1.025 213 K CA -0.119 56.329 56.287 0.268 0.000 1.104 213 K CB 0.219 32.817 32.500 0.163 0.000 0.855 213 K HN 0.498 nan 8.250 nan 0.000 0.531 214 D N 1.764 122.270 120.400 0.177 0.000 2.316 214 D HA 0.076 4.712 4.640 -0.005 0.000 0.245 214 D C -1.954 174.258 176.300 -0.146 0.000 1.171 214 D CA -2.384 51.633 54.000 0.027 0.000 0.856 214 D CB 1.688 42.508 40.800 0.034 0.000 1.090 214 D HN -0.145 nan 8.370 nan 0.000 0.476 215 P HA 0.020 nan 4.420 nan 0.000 0.222 215 P C 1.087 178.020 177.300 -0.612 0.000 1.147 215 P CA 0.658 63.071 63.100 -1.146 0.000 0.790 215 P CB 0.317 31.562 31.700 -0.759 0.000 0.780 216 G N -1.079 107.548 108.800 -0.289 0.000 2.880 216 G HA2 0.258 4.215 3.960 -0.005 0.000 0.209 216 G HA3 0.258 4.215 3.960 -0.005 0.000 0.209 216 G C 0.526 175.377 174.900 -0.082 0.000 1.157 216 G CA 0.230 45.231 45.100 -0.166 0.000 0.779 216 G HN 0.403 nan 8.290 nan 0.000 0.539 217 A N 0.035 122.848 122.820 -0.011 0.000 2.316 217 A HA 0.556 4.873 4.320 -0.005 0.000 0.284 217 A C 1.304 178.986 177.584 0.164 0.000 1.115 217 A CA -0.595 51.492 52.037 0.084 0.000 0.812 217 A CB 0.843 19.927 19.000 0.140 0.000 1.064 217 A HN 0.253 nan 8.150 nan 0.000 0.489 218 L N 1.697 123.019 121.223 0.166 0.000 2.081 218 L HA -0.155 4.182 4.340 -0.005 0.000 0.212 218 L C 1.774 178.885 176.870 0.401 0.000 1.080 218 L CA 2.047 57.037 54.840 0.250 0.000 0.754 218 L CB -0.368 41.830 42.059 0.231 0.000 0.893 218 L HN 0.684 nan 8.230 nan 0.000 0.433 219 M N -1.395 118.402 119.600 0.328 0.000 2.561 219 M HA 0.061 4.538 4.480 -0.005 0.000 0.238 219 M C 0.317 176.893 176.300 0.460 0.000 1.131 219 M CA -0.421 55.056 55.300 0.296 0.000 1.046 219 M CB -1.316 31.363 32.600 0.132 0.000 1.532 219 M HN 0.103 nan 8.290 nan 0.000 0.497 220 F N 3.196 123.287 119.950 0.234 0.000 2.607 220 F HA 0.070 4.595 4.527 -0.003 0.000 0.374 220 F C -1.393 174.466 175.800 0.098 0.000 1.104 220 F CA -1.467 56.614 58.000 0.135 0.000 1.296 220 F CB 0.482 39.522 39.000 0.066 0.000 1.085 220 F HN 0.006 nan 8.300 nan 0.000 0.584 221 P HA -0.083 nan 4.420 nan 0.000 0.220 221 P C -0.272 176.755 177.300 -0.454 0.000 1.148 221 P CA 1.413 64.048 63.100 -0.775 0.000 0.803 221 P CB 0.080 31.220 31.700 -0.933 0.000 0.782 222 I N -1.526 118.815 120.570 -0.383 0.000 2.336 222 I HA 0.153 4.320 4.170 -0.005 0.000 0.292 222 I C 0.225 176.406 176.117 0.107 0.000 0.991 222 I CA -1.206 60.048 61.300 -0.076 0.000 1.227 222 I CB 0.390 38.397 38.000 0.012 0.000 1.366 222 I HN -0.153 nan 8.210 nan 0.000 0.466 223 Y N 6.486 126.793 120.300 0.011 0.000 2.729 223 Y HA 0.185 4.732 4.550 -0.004 0.000 0.331 223 Y C 0.274 176.263 175.900 0.147 0.000 1.208 223 Y CA 0.116 58.272 58.100 0.093 0.000 1.521 223 Y CB 0.220 38.789 38.460 0.182 0.000 1.233 223 Y HN 0.668 nan 8.280 nan 0.000 0.539 224 T N 4.203 118.571 114.554 -0.310 0.000 2.937 224 T HA 0.241 4.587 4.350 -0.005 0.000 0.297 224 T C -1.341 173.122 174.700 -0.396 0.000 0.991 224 T CA -0.723 61.234 62.100 -0.239 0.000 0.990 224 T CB 0.510 69.348 68.868 -0.049 0.000 0.991 224 T HN 0.591 nan 8.240 nan 0.000 0.440 225 Y N 3.354 123.396 120.300 -0.429 0.000 2.327 225 Y HA 0.432 4.980 4.550 -0.004 0.000 0.336 225 Y C 1.439 177.287 175.900 -0.086 0.000 1.035 225 Y CA -0.214 57.753 58.100 -0.223 0.000 1.165 225 Y CB 1.482 39.906 38.460 -0.060 0.000 1.181 225 Y HN 0.914 nan 8.280 nan 0.000 0.494 226 T N 1.533 115.883 114.554 -0.340 0.000 3.069 226 T HA 0.452 4.799 4.350 -0.005 0.000 0.252 226 T C 0.523 175.109 174.700 -0.191 0.000 1.053 226 T CA 0.148 62.135 62.100 -0.190 0.000 0.964 226 T CB -0.516 68.253 68.868 -0.165 0.000 1.005 226 T HN 1.354 nan 8.240 nan 0.000 0.532 227 G N 1.887 110.448 108.800 -0.397 0.000 3.322 227 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.686 227 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.686 227 G C -0.687 174.097 174.900 -0.193 0.000 1.015 227 G CA -0.572 44.449 45.100 -0.132 0.000 0.826 227 G HN 0.715 nan 8.290 nan 0.000 0.538 228 K N 1.490 121.834 120.400 -0.094 0.000 2.234 228 K HA 0.664 4.981 4.320 -0.005 0.000 0.282 228 K C 0.658 177.280 176.600 0.038 0.000 1.039 228 K CA 0.510 56.792 56.287 -0.009 0.000 0.928 228 K CB 0.774 33.323 32.500 0.083 0.000 1.039 228 K HN 2.492 nan 8.250 nan 0.000 0.470 229 S N 2.282 118.002 115.700 0.033 0.000 3.031 229 S HA -0.192 4.275 4.470 -0.005 0.000 0.856 229 S C -0.852 173.790 174.600 0.071 0.000 0.982 229 S CA -0.406 57.815 58.200 0.035 0.000 1.334 229 S CB -1.030 62.163 63.200 -0.012 0.000 0.950 229 S HN 0.956 nan 8.310 nan 0.000 0.240 230 H N 4.497 123.568 119.070 0.001 0.000 2.803 230 H HA 0.345 4.897 4.556 -0.006 0.000 0.330 230 H C -0.057 175.299 175.328 0.046 0.000 1.057 230 H CA 0.557 56.618 56.048 0.022 0.000 1.458 230 H CB 0.402 30.165 29.762 0.002 0.000 1.470 230 H HN 0.592 nan 8.280 nan 0.000 0.560 231 F N 6.671 126.290 119.950 -0.550 0.000 2.444 231 F HA 0.196 4.722 4.527 -0.002 0.000 0.360 231 F C -0.262 175.253 175.800 -0.475 0.000 1.106 231 F CA -0.397 57.390 58.000 -0.356 0.000 1.170 231 F CB 0.337 39.270 39.000 -0.111 0.000 1.113 231 F HN 0.531 nan 8.300 nan 0.000 0.521 232 M N 8.224 127.463 119.600 -0.601 0.000 2.134 232 M HA 0.316 4.792 4.480 -0.005 0.000 0.310 232 M C -1.480 174.509 176.300 -0.519 0.000 0.966 232 M CA -1.355 53.748 55.300 -0.328 0.000 0.922 232 M CB 1.125 33.667 32.600 -0.098 0.000 1.537 232 M HN 0.604 nan 8.290 nan 0.000 0.424 233 L N 8.783 129.868 121.223 -0.231 0.000 2.660 233 L HA 0.184 4.521 4.340 -0.005 0.000 0.272 233 L C -2.148 174.628 176.870 -0.157 0.000 1.194 233 L CA -0.364 54.382 54.840 -0.156 0.000 0.945 233 L CB -0.268 41.758 42.059 -0.056 0.000 1.212 233 L HN 0.480 nan 8.230 nan 0.000 0.490 234 P HA -0.005 nan 4.420 nan 0.000 0.267 234 P C 0.135 177.419 177.300 -0.027 0.000 1.201 234 P CA -0.036 63.003 63.100 -0.102 0.000 0.775 234 P CB 0.545 32.195 31.700 -0.083 0.000 0.854 235 D N 0.822 121.213 120.400 -0.016 0.000 2.149 235 D HA -0.180 4.456 4.640 -0.005 0.000 0.198 235 D C 1.411 177.738 176.300 0.045 0.000 0.990 235 D CA 1.485 55.494 54.000 0.015 0.000 0.839 235 D CB -0.497 40.308 40.800 0.008 0.000 0.948 235 D HN 0.535 nan 8.370 nan 0.000 0.460 236 D N 0.050 120.478 120.400 0.047 0.000 2.144 236 D HA -0.120 4.517 4.640 -0.005 0.000 0.199 236 D C 1.297 177.669 176.300 0.120 0.000 0.984 236 D CA 1.027 55.072 54.000 0.075 0.000 0.834 236 D CB 0.168 41.011 40.800 0.071 0.000 0.955 236 D HN 0.115 nan 8.370 nan 0.000 0.465 237 D N -0.379 120.104 120.400 0.139 0.000 2.194 237 D HA -0.082 4.555 4.640 -0.005 0.000 0.204 237 D C 2.279 178.746 176.300 0.279 0.000 0.964 237 D CA 0.427 54.572 54.000 0.243 0.000 0.846 237 D CB 0.127 41.070 40.800 0.238 0.000 0.962 237 D HN 0.199 nan 8.370 nan 0.000 0.490 238 V N 1.608 121.622 119.914 0.168 0.000 2.261 238 V HA -0.283 3.833 4.120 -0.005 0.000 0.246 238 V C 2.560 178.757 176.094 0.172 0.000 1.047 238 V CA 1.690 64.090 62.300 0.167 0.000 1.015 238 V CB -0.677 31.205 31.823 0.099 0.000 0.642 238 V HN 0.133 nan 8.190 nan 0.000 0.446 239 Q N 0.114 119.991 119.800 0.129 0.000 2.096 239 Q HA -0.154 4.183 4.340 -0.005 0.000 0.204 239 Q C 2.405 178.477 176.000 0.120 0.000 0.982 239 Q CA 1.820 57.688 55.803 0.108 0.000 0.850 239 Q CB -0.628 28.158 28.738 0.080 0.000 0.901 239 Q HN 0.735 nan 8.270 nan 0.000 0.422 240 G N 0.865 109.750 108.800 0.142 0.000 2.433 240 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.216 240 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.216 240 G C 1.357 176.341 174.900 0.140 0.000 1.186 240 G CA 0.709 45.884 45.100 0.126 0.000 0.779 240 G HN 0.275 nan 8.290 nan 0.000 0.543 241 I N 0.441 121.156 120.570 0.242 0.000 2.439 241 I HA -0.047 4.120 4.170 -0.005 0.000 0.251 241 I C 2.765 179.054 176.117 0.288 0.000 1.139 241 I CA 1.114 62.595 61.300 0.302 0.000 1.438 241 I CB -0.054 38.244 38.000 0.496 0.000 1.085 241 I HN 0.225 nan 8.210 nan 0.000 0.427 242 Q N -0.719 119.215 119.800 0.224 0.000 2.311 242 Q HA -0.102 4.235 4.340 -0.005 0.000 0.203 242 Q C 2.276 178.335 176.000 0.099 0.000 0.954 242 Q CA 1.277 57.185 55.803 0.176 0.000 0.885 242 Q CB -0.124 28.704 28.738 0.151 0.000 0.963 242 Q HN 0.645 nan 8.270 nan 0.000 0.471 243 S N 0.142 115.883 115.700 0.069 0.000 2.442 243 S HA -0.097 4.370 4.470 -0.005 0.000 0.236 243 S C 1.763 176.337 174.600 -0.044 0.000 1.007 243 S CA 0.763 58.974 58.200 0.018 0.000 0.965 243 S CB -0.113 63.097 63.200 0.017 0.000 0.773 243 S HN 0.285 nan 8.310 nan 0.000 0.504 244 L N -1.674 119.489 121.223 -0.100 0.000 2.269 244 L HA 0.261 4.598 4.340 -0.005 0.000 0.200 244 L C 1.718 178.322 176.870 -0.443 0.000 1.069 244 L CA 0.802 55.428 54.840 -0.356 0.000 0.804 244 L CB -0.098 41.609 42.059 -0.587 0.000 0.987 244 L HN 0.280 nan 8.230 nan 0.000 0.468 245 Y N -0.403 119.943 120.300 0.077 0.000 2.445 245 Y HA 0.446 4.993 4.550 -0.006 0.000 0.247 245 Y C 1.213 177.155 175.900 0.070 0.000 1.129 245 Y CA 0.084 58.231 58.100 0.078 0.000 1.251 245 Y CB 0.219 38.736 38.460 0.096 0.000 1.176 245 Y HN 0.161 nan 8.280 nan 0.000 0.522 246 G N 1.297 110.199 108.800 0.170 0.000 2.828 246 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.463 246 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.463 246 G C -2.960 172.030 174.900 0.150 0.000 1.394 246 G CA -1.007 44.172 45.100 0.131 0.000 0.862 246 G HN 0.013 nan 8.290 nan 0.000 0.540 247 P HA 0.519 nan 4.420 nan 0.000 0.278 247 P C 0.801 178.161 177.300 0.101 0.000 1.266 247 P CA 0.500 63.666 63.100 0.111 0.000 0.807 247 P CB 0.659 32.410 31.700 0.086 0.000 1.094 248 G N 0.283 109.141 108.800 0.097 0.000 2.599 248 G HA2 0.191 4.147 3.960 -0.005 0.000 0.264 248 G HA3 0.191 4.147 3.960 -0.005 0.000 0.264 248 G C -0.346 174.591 174.900 0.061 0.000 1.200 248 G CA -0.251 44.897 45.100 0.080 0.000 0.896 248 G HN 0.364 nan 8.290 nan 0.000 0.536 249 D N 0.000 120.430 120.400 0.049 0.000 6.856 249 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 249 D CA 0.000 54.024 54.000 0.040 0.000 0.868 249 D CB 0.000 40.818 40.800 0.030 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683