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 3elm_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYXXXXXFM DATA SEQUENCE LPDDDVQGIQ SLYGPGDED 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.854 175.900 -0.077 0.000 1.272 104 Y CA 0.000 58.061 58.100 -0.064 0.000 1.940 104 Y CB 0.000 38.421 38.460 -0.064 0.000 1.050 105 N N 0.708 119.498 118.700 0.150 0.000 2.425 105 N HA 0.631 5.372 4.740 0.002 0.000 0.289 105 N C -1.343 174.144 175.510 -0.038 0.000 1.074 105 N CA -0.981 52.084 53.050 0.024 0.000 0.905 105 N CB 2.997 41.443 38.487 -0.068 0.000 1.586 105 N HN 0.763 nan 8.380 nan 0.000 0.490 106 V N -0.699 119.209 119.914 -0.010 0.000 2.973 106 V HA 0.616 4.737 4.120 0.002 0.000 0.314 106 V C 0.030 176.031 176.094 -0.154 0.000 1.066 106 V CA -0.726 61.500 62.300 -0.123 0.000 1.021 106 V CB 0.467 32.292 31.823 0.003 0.000 1.076 106 V HN 0.430 nan 8.190 nan 0.000 0.462 107 F N 2.051 122.009 119.950 0.013 0.000 2.450 107 F HA 0.426 4.954 4.527 0.002 0.000 0.339 107 F C -1.110 174.682 175.800 -0.014 0.000 1.146 107 F CA -1.275 56.720 58.000 -0.008 0.000 1.267 107 F CB 0.139 39.125 39.000 -0.023 0.000 1.178 107 F HN 0.479 nan 8.300 nan 0.000 0.585 108 P HA 0.072 nan 4.420 nan 0.000 0.272 108 P C 0.323 177.652 177.300 0.049 0.000 1.240 108 P CA -0.427 62.718 63.100 0.076 0.000 0.791 108 P CB 0.729 32.452 31.700 0.039 0.000 0.978 109 R N 0.228 120.736 120.500 0.014 0.000 2.120 109 R HA -0.052 4.289 4.340 0.002 0.000 0.234 109 R C 0.579 176.861 176.300 -0.030 0.000 1.123 109 R CA 1.498 57.597 56.100 -0.003 0.000 0.975 109 R CB -0.152 30.142 30.300 -0.010 0.000 0.866 109 R HN 0.767 nan 8.270 nan 0.000 0.446 110 T N -2.969 111.552 114.554 -0.055 0.000 2.906 110 T HA 0.394 4.745 4.350 0.002 0.000 0.295 110 T C -0.222 174.409 174.700 -0.115 0.000 1.075 110 T CA -0.961 61.088 62.100 -0.085 0.000 1.005 110 T CB 1.645 70.454 68.868 -0.099 0.000 1.136 110 T HN -0.021 nan 8.240 nan 0.000 0.498 111 L N 2.512 123.653 121.223 -0.137 0.000 2.477 111 L HA 0.456 4.797 4.340 0.002 0.000 0.272 111 L C 0.421 177.169 176.870 -0.204 0.000 1.157 111 L CA 0.109 54.838 54.840 -0.184 0.000 0.889 111 L CB -0.057 41.887 42.059 -0.192 0.000 1.158 111 L HN 0.857 nan 8.230 nan 0.000 0.473 112 K N 2.210 122.474 120.400 -0.226 0.000 2.607 112 K HA 0.355 4.676 4.320 0.002 0.000 0.287 112 K C -1.823 174.705 176.600 -0.119 0.000 0.996 112 K CA -1.026 55.160 56.287 -0.168 0.000 0.876 112 K CB 0.767 33.121 32.500 -0.244 0.000 1.496 112 K HN 0.152 nan 8.250 nan 0.000 0.415 113 W N 1.698 123.149 121.300 0.252 0.000 2.238 113 W HA 0.160 4.821 4.660 0.002 0.000 0.321 113 W C 1.200 177.821 176.519 0.172 0.000 1.293 113 W CA -0.043 57.405 57.345 0.173 0.000 1.204 113 W CB 1.466 31.001 29.460 0.125 0.000 1.167 113 W HN 0.774 nan 8.180 nan 0.000 0.553 114 S N 1.418 117.305 115.700 0.312 0.000 2.671 114 S HA 0.121 4.592 4.470 0.002 0.000 0.220 114 S C -0.037 174.666 174.600 0.172 0.000 0.951 114 S CA -0.448 57.869 58.200 0.195 0.000 0.932 114 S CB -0.604 62.672 63.200 0.127 0.000 0.777 114 S HN 0.500 nan 8.310 nan 0.000 0.508 115 K N -0.600 119.919 120.400 0.200 0.000 2.469 115 K HA 0.528 4.849 4.320 0.002 0.000 0.254 115 K C 0.033 176.644 176.600 0.019 0.000 0.939 115 K CA -1.075 55.262 56.287 0.083 0.000 0.812 115 K CB 1.060 33.583 32.500 0.037 0.000 1.301 115 K HN -0.179 nan 8.250 nan 0.000 0.433 116 M N 0.469 120.038 119.600 -0.051 0.000 2.476 116 M HA 0.091 4.572 4.480 0.002 0.000 0.262 116 M C -0.312 175.812 176.300 -0.293 0.000 1.111 116 M CA 0.489 55.696 55.300 -0.155 0.000 1.127 116 M CB -0.794 31.749 32.600 -0.096 0.000 1.376 116 M HN 0.569 nan 8.290 nan 0.000 0.465 117 N N 2.000 120.558 118.700 -0.237 0.000 2.420 117 N HA 0.438 5.179 4.740 0.002 0.000 0.249 117 N C -0.810 174.492 175.510 -0.347 0.000 1.033 117 N CA 0.123 53.003 53.050 -0.283 0.000 0.944 117 N CB 1.268 39.649 38.487 -0.177 0.000 1.113 117 N HN 0.210 nan 8.380 nan 0.000 0.502 118 L N 0.867 121.789 121.223 -0.501 0.000 2.333 118 L HA 0.583 4.924 4.340 0.002 0.000 0.269 118 L C 0.699 177.369 176.870 -0.332 0.000 1.010 118 L CA -0.886 53.649 54.840 -0.509 0.000 0.818 118 L CB 2.035 43.666 42.059 -0.715 0.000 1.306 118 L HN 0.399 nan 8.230 nan 0.000 0.430 119 T N -1.750 112.639 114.554 -0.275 0.000 2.932 119 T HA 0.723 5.074 4.350 0.002 0.000 0.289 119 T C -0.902 173.725 174.700 -0.122 0.000 1.039 119 T CA -0.670 61.313 62.100 -0.194 0.000 1.024 119 T CB 1.789 70.549 68.868 -0.181 0.000 1.090 119 T HN 0.531 nan 8.240 nan 0.000 0.496 120 Y N -0.830 119.318 120.300 -0.254 0.000 2.562 120 Y HA 0.819 5.370 4.550 0.002 0.000 0.345 120 Y C -0.769 175.053 175.900 -0.129 0.000 1.045 120 Y CA -1.502 56.468 58.100 -0.216 0.000 1.028 120 Y CB 1.807 40.068 38.460 -0.332 0.000 1.297 120 Y HN 0.981 nan 8.280 nan 0.000 0.463 121 R N 3.502 124.032 120.500 0.050 0.000 2.538 121 R HA 0.590 4.931 4.340 0.002 0.000 0.292 121 R C -1.947 174.403 176.300 0.083 0.000 1.008 121 R CA -0.744 55.346 56.100 -0.017 0.000 0.896 121 R CB 1.441 31.738 30.300 -0.005 0.000 1.187 121 R HN 0.968 nan 8.270 nan 0.000 0.440 122 I N 5.980 126.600 120.570 0.083 0.000 2.278 122 I HA 0.064 4.235 4.170 0.002 0.000 0.296 122 I C 1.334 177.507 176.117 0.093 0.000 1.121 122 I CA -0.372 60.961 61.300 0.055 0.000 1.267 122 I CB 1.439 39.454 38.000 0.024 0.000 1.447 122 I HN 0.554 nan 8.210 nan 0.000 0.509 123 V N 5.531 125.508 119.914 0.105 0.000 2.343 123 V HA -0.206 3.916 4.120 0.002 0.000 0.247 123 V C 0.717 176.945 176.094 0.223 0.000 1.051 123 V CA 1.658 64.051 62.300 0.155 0.000 1.036 123 V CB -1.030 30.876 31.823 0.137 0.000 0.654 123 V HN 0.994 nan 8.190 nan 0.000 0.451 124 N N -2.473 116.366 118.700 0.232 0.000 2.972 124 N HA 0.394 5.136 4.740 0.002 0.000 0.262 124 N C -1.556 174.141 175.510 0.311 0.000 1.478 124 N CA -0.904 52.357 53.050 0.353 0.000 0.841 124 N CB 1.138 39.798 38.487 0.288 0.000 1.512 124 N HN 0.011 nan 8.380 nan 0.000 0.548 125 Y N -1.380 118.992 120.300 0.120 0.000 2.499 125 Y HA 0.579 5.130 4.550 0.002 0.000 0.347 125 Y C 0.641 176.228 175.900 -0.521 0.000 0.987 125 Y CA -0.876 57.110 58.100 -0.191 0.000 1.044 125 Y CB 2.159 40.406 38.460 -0.355 0.000 1.245 125 Y HN 0.657 nan 8.280 nan 0.000 0.461 126 T N 2.688 116.610 114.554 -1.054 0.000 2.898 126 T HA 0.184 4.535 4.350 0.002 0.000 0.301 126 T C -1.813 172.685 174.700 -0.336 0.000 1.049 126 T CA -1.523 60.084 62.100 -0.822 0.000 1.095 126 T CB 0.722 68.966 68.868 -1.039 0.000 0.976 126 T HN 0.438 nan 8.240 nan 0.000 0.539 127 P HA 0.061 nan 4.420 nan 0.000 0.225 127 P C 0.782 178.034 177.300 -0.081 0.000 1.156 127 P CA 0.473 63.518 63.100 -0.091 0.000 0.787 127 P CB 0.174 31.851 31.700 -0.039 0.000 0.802 128 D N -1.065 119.289 120.400 -0.076 0.000 2.264 128 D HA -0.010 4.631 4.640 0.002 0.000 0.208 128 D C 0.930 177.206 176.300 -0.040 0.000 0.966 128 D CA 1.180 55.159 54.000 -0.035 0.000 0.864 128 D CB -0.013 40.803 40.800 0.026 0.000 0.933 128 D HN 0.270 nan 8.370 nan 0.000 0.499 129 M N -0.861 118.693 119.600 -0.076 0.000 2.618 129 M HA 0.194 4.675 4.480 0.002 0.000 0.281 129 M C -0.050 176.208 176.300 -0.071 0.000 1.267 129 M CA -0.771 54.493 55.300 -0.060 0.000 0.845 129 M CB 2.625 35.187 32.600 -0.063 0.000 1.732 129 M HN -0.267 nan 8.290 nan 0.000 0.461 130 T N -3.114 111.424 114.554 -0.027 0.000 2.813 130 T HA 0.213 4.564 4.350 0.002 0.000 0.297 130 T C 0.947 175.658 174.700 0.018 0.000 1.036 130 T CA -0.203 61.902 62.100 0.008 0.000 1.044 130 T CB 0.452 69.348 68.868 0.047 0.000 0.993 130 T HN 0.644 nan 8.240 nan 0.000 0.535 131 H N 0.854 119.905 119.070 -0.031 0.000 2.352 131 H HA -0.108 4.449 4.556 0.002 0.000 0.299 131 H C 2.708 178.114 175.328 0.130 0.000 1.097 131 H CA 2.047 58.082 56.048 -0.022 0.000 1.311 131 H CB -0.277 29.301 29.762 -0.306 0.000 1.377 131 H HN 0.840 nan 8.280 nan 0.000 0.504 132 S N 0.805 116.618 115.700 0.189 0.000 2.383 132 S HA -0.131 4.340 4.470 0.002 0.000 0.227 132 S C 1.868 176.527 174.600 0.099 0.000 1.026 132 S CA 0.963 59.248 58.200 0.142 0.000 0.981 132 S CB -0.211 63.044 63.200 0.092 0.000 0.818 132 S HN 0.465 nan 8.310 nan 0.000 0.472 133 E N 0.910 121.145 120.200 0.059 0.000 2.077 133 E HA -0.080 4.272 4.350 0.002 0.000 0.193 133 E C 2.156 178.729 176.600 -0.045 0.000 0.989 133 E CA 1.322 57.726 56.400 0.006 0.000 0.800 133 E CB -0.378 29.316 29.700 -0.010 0.000 0.746 133 E HN 0.397 nan 8.360 nan 0.000 0.452 134 V N 1.447 121.336 119.914 -0.042 0.000 2.295 134 V HA -0.261 3.860 4.120 0.002 0.000 0.246 134 V C 2.000 177.983 176.094 -0.184 0.000 1.049 134 V CA 1.956 64.126 62.300 -0.217 0.000 1.024 134 V CB -0.453 31.326 31.823 -0.074 0.000 0.648 134 V HN 0.228 nan 8.190 nan 0.000 0.447 135 E N -0.100 120.180 120.200 0.133 0.000 2.077 135 E HA -0.241 4.111 4.350 0.002 0.000 0.193 135 E C 2.294 179.004 176.600 0.183 0.000 0.989 135 E CA 1.327 57.880 56.400 0.256 0.000 0.800 135 E CB -0.159 29.723 29.700 0.303 0.000 0.746 135 E HN 0.551 nan 8.360 nan 0.000 0.452 136 K N 0.353 120.809 120.400 0.093 0.000 2.057 136 K HA -0.088 4.233 4.320 0.002 0.000 0.206 136 K C 2.171 178.785 176.600 0.024 0.000 1.050 136 K CA 1.030 57.354 56.287 0.062 0.000 0.935 136 K CB -0.107 32.407 32.500 0.024 0.000 0.715 136 K HN 0.062 nan 8.250 nan 0.000 0.439 137 A N 0.933 123.715 122.820 -0.063 0.000 1.877 137 A HA -0.157 4.164 4.320 0.002 0.000 0.216 137 A C 1.889 179.504 177.584 0.052 0.000 1.186 137 A CA 1.407 53.403 52.037 -0.070 0.000 0.620 137 A CB -0.654 18.195 19.000 -0.252 0.000 0.822 137 A HN 0.167 nan 8.150 nan 0.000 0.443 138 F N 0.095 120.093 119.950 0.080 0.000 2.186 138 F HA -0.031 4.497 4.527 0.002 0.000 0.299 138 F C 2.193 178.083 175.800 0.150 0.000 1.090 138 F CA 1.231 59.279 58.000 0.080 0.000 1.307 138 F CB -0.634 38.430 39.000 0.107 0.000 1.019 138 F HN 0.234 nan 8.300 nan 0.000 0.489 139 K N 0.824 121.456 120.400 0.387 0.000 2.063 139 K HA -0.237 4.084 4.320 0.002 0.000 0.208 139 K C 2.268 179.028 176.600 0.267 0.000 1.048 139 K CA 1.620 58.119 56.287 0.353 0.000 0.928 139 K CB -0.164 32.506 32.500 0.284 0.000 0.713 139 K HN 0.143 nan 8.250 nan 0.000 0.442 140 K N -0.132 120.378 120.400 0.183 0.000 2.097 140 K HA -0.087 4.234 4.320 0.002 0.000 0.205 140 K C 1.923 178.700 176.600 0.295 0.000 1.050 140 K CA 1.065 57.417 56.287 0.108 0.000 0.938 140 K CB -0.096 32.287 32.500 -0.195 0.000 0.718 140 K HN 0.236 nan 8.250 nan 0.000 0.442 141 A N 0.319 123.367 122.820 0.379 0.000 1.930 141 A HA -0.101 4.220 4.320 0.002 0.000 0.217 141 A C 1.781 179.468 177.584 0.172 0.000 1.175 141 A CA 1.070 53.234 52.037 0.212 0.000 0.627 141 A CB -0.572 18.423 19.000 -0.008 0.000 0.815 141 A HN 0.301 nan 8.150 nan 0.000 0.443 142 F N -0.018 120.032 119.950 0.167 0.000 2.259 142 F HA 0.009 4.537 4.527 0.002 0.000 0.298 142 F C 2.169 178.005 175.800 0.060 0.000 1.088 142 F CA 1.493 59.398 58.000 -0.159 0.000 1.358 142 F CB -0.164 38.436 39.000 -0.666 0.000 1.040 142 F HN 0.192 nan 8.300 nan 0.000 0.505 143 K N 0.310 120.889 120.400 0.297 0.000 2.211 143 K HA -0.101 4.220 4.320 0.002 0.000 0.203 143 K C 1.981 178.691 176.600 0.182 0.000 1.050 143 K CA 0.816 57.252 56.287 0.248 0.000 0.945 143 K CB -0.130 32.480 32.500 0.184 0.000 0.732 143 K HN 0.088 nan 8.250 nan 0.000 0.451 144 V N 0.284 120.252 119.914 0.089 0.000 2.332 144 V HA -0.252 3.869 4.120 0.002 0.000 0.248 144 V C 1.564 177.561 176.094 -0.161 0.000 1.055 144 V CA 1.991 64.233 62.300 -0.098 0.000 1.038 144 V CB -0.460 31.139 31.823 -0.374 0.000 0.651 144 V HN 0.477 nan 8.190 nan 0.000 0.450 145 W N -0.036 121.397 121.300 0.222 0.000 2.539 145 W HA -0.041 4.620 4.660 0.002 0.000 0.281 145 W C 2.826 179.507 176.519 0.269 0.000 1.220 145 W CA 0.896 58.388 57.345 0.245 0.000 1.332 145 W CB -0.603 29.017 29.460 0.267 0.000 1.095 145 W HN 0.268 nan 8.180 nan 0.000 0.571 146 S N -0.414 115.608 115.700 0.536 0.000 2.447 146 S HA -0.163 4.308 4.470 0.002 0.000 0.233 146 S C 1.231 175.972 174.600 0.235 0.000 1.006 146 S CA 1.400 59.830 58.200 0.383 0.000 0.957 146 S CB -0.471 62.976 63.200 0.412 0.000 0.773 146 S HN 0.080 nan 8.310 nan 0.000 0.507 147 D N 1.491 122.016 120.400 0.208 0.000 2.350 147 D HA 0.003 4.644 4.640 0.002 0.000 0.216 147 D C 1.463 177.843 176.300 0.133 0.000 0.968 147 D CA 1.091 55.177 54.000 0.143 0.000 0.894 147 D CB 0.273 41.141 40.800 0.114 0.000 0.909 147 D HN 0.598 nan 8.370 nan 0.000 0.520 148 V N -2.897 117.120 119.914 0.171 0.000 3.166 148 V HA 0.376 4.497 4.120 0.002 0.000 0.332 148 V C 0.249 176.459 176.094 0.194 0.000 1.434 148 V CA 0.039 62.438 62.300 0.164 0.000 1.121 148 V CB 0.138 32.058 31.823 0.161 0.000 1.062 148 V HN 0.033 nan 8.190 nan 0.000 0.489 149 T N -3.643 111.025 114.554 0.191 0.000 2.754 149 T HA 0.621 4.973 4.350 0.002 0.000 0.296 149 T C -2.994 171.771 174.700 0.109 0.000 1.205 149 T CA -1.016 61.191 62.100 0.178 0.000 1.009 149 T CB 1.564 70.559 68.868 0.211 0.000 1.368 149 T HN -0.041 nan 8.240 nan 0.000 0.509 150 P HA 0.358 nan 4.420 nan 0.000 0.257 150 P C -0.020 177.241 177.300 -0.064 0.000 1.281 150 P CA -0.256 62.858 63.100 0.024 0.000 0.826 150 P CB -0.164 31.560 31.700 0.041 0.000 1.237 151 L N 0.508 121.659 121.223 -0.119 0.000 2.456 151 L HA 0.109 4.450 4.340 0.002 0.000 0.272 151 L C 0.684 177.327 176.870 -0.379 0.000 1.189 151 L CA 0.531 55.160 54.840 -0.352 0.000 0.846 151 L CB 0.036 41.823 42.059 -0.454 0.000 1.111 151 L HN 0.013 nan 8.230 nan 0.000 0.475 152 N N 2.725 121.080 118.700 -0.575 0.000 2.296 152 N HA 0.479 5.220 4.740 0.002 0.000 0.294 152 N C -1.315 173.791 175.510 -0.673 0.000 1.033 152 N CA -0.395 52.409 53.050 -0.411 0.000 0.839 152 N CB 2.072 40.424 38.487 -0.225 0.000 1.395 152 N HN 0.221 nan 8.380 nan 0.000 0.479 153 F N 0.412 120.272 119.950 -0.150 0.000 2.482 153 F HA 0.406 4.934 4.527 0.002 0.000 0.331 153 F C 0.569 176.283 175.800 -0.143 0.000 1.115 153 F CA -0.404 57.451 58.000 -0.242 0.000 0.955 153 F CB 1.935 40.659 39.000 -0.459 0.000 1.136 153 F HN 0.083 nan 8.300 nan 0.000 0.452 154 T N 3.144 117.668 114.554 -0.051 0.000 2.812 154 T HA 0.361 4.712 4.350 0.002 0.000 0.282 154 T C -0.376 174.095 174.700 -0.380 0.000 0.990 154 T CA -0.799 61.221 62.100 -0.133 0.000 0.960 154 T CB 1.477 70.268 68.868 -0.128 0.000 0.948 154 T HN 0.511 nan 8.240 nan 0.000 0.438 155 R N 3.439 123.611 120.500 -0.546 0.000 2.389 155 R HA 0.455 4.796 4.340 0.002 0.000 0.295 155 R C -0.882 175.133 176.300 -0.475 0.000 1.075 155 R CA -0.377 55.154 56.100 -0.949 0.000 1.005 155 R CB 0.311 30.124 30.300 -0.812 0.000 0.987 155 R HN 0.576 nan 8.270 nan 0.000 0.452 156 L N 4.241 125.200 121.223 -0.441 0.000 2.325 156 L HA 0.299 4.640 4.340 0.002 0.000 0.278 156 L C 1.106 177.856 176.870 -0.199 0.000 1.023 156 L CA -0.825 53.897 54.840 -0.197 0.000 0.811 156 L CB 1.924 43.904 42.059 -0.132 0.000 1.249 156 L HN 0.772 nan 8.230 nan 0.000 0.431 157 H N 0.765 119.811 119.070 -0.040 0.000 2.562 157 H HA 0.069 4.626 4.556 0.002 0.000 0.267 157 H C -0.619 174.732 175.328 0.039 0.000 0.959 157 H CA 0.537 56.596 56.048 0.018 0.000 1.204 157 H CB 0.797 30.574 29.762 0.025 0.000 1.430 157 H HN 0.753 nan 8.280 nan 0.000 0.545 158 D N -2.013 118.453 120.400 0.110 0.000 2.677 158 D HA 0.448 5.090 4.640 0.002 0.000 0.298 158 D C 0.423 176.751 176.300 0.046 0.000 1.250 158 D CA -0.289 53.761 54.000 0.082 0.000 0.888 158 D CB 1.369 42.220 40.800 0.084 0.000 1.397 158 D HN 0.148 nan 8.370 nan 0.000 0.461 159 G N -0.947 107.879 108.800 0.044 0.000 2.642 159 G HA2 -0.030 3.931 3.960 0.002 0.000 0.231 159 G HA3 -0.030 3.931 3.960 0.002 0.000 0.231 159 G C -0.926 173.990 174.900 0.027 0.000 1.338 159 G CA -0.270 44.848 45.100 0.030 0.000 0.883 159 G HN 0.703 nan 8.290 nan 0.000 0.570 160 I N 1.729 122.310 120.570 0.018 0.000 2.304 160 I HA 0.633 4.804 4.170 0.002 0.000 0.291 160 I C 1.056 177.173 176.117 -0.000 0.000 1.018 160 I CA -0.243 61.068 61.300 0.020 0.000 1.260 160 I CB 0.157 38.171 38.000 0.023 0.000 1.390 160 I HN 1.100 nan 8.210 nan 0.000 0.475 161 A N 5.366 128.186 122.820 0.000 0.000 2.311 161 A HA 0.473 4.794 4.320 0.002 0.000 0.334 161 A C 0.870 178.439 177.584 -0.025 0.000 1.139 161 A CA -0.536 51.480 52.037 -0.035 0.000 0.830 161 A CB 0.887 19.862 19.000 -0.042 0.000 1.234 161 A HN 0.705 nan 8.150 nan 0.000 0.483 162 D N 0.184 120.521 120.400 -0.105 0.000 2.097 162 D HA -0.067 4.575 4.640 0.002 0.000 0.195 162 D C 0.242 176.522 176.300 -0.034 0.000 0.989 162 D CA 1.713 55.617 54.000 -0.160 0.000 0.827 162 D CB 0.034 40.485 40.800 -0.581 0.000 0.966 162 D HN 0.498 nan 8.370 nan 0.000 0.456 163 I N 2.118 122.662 120.570 -0.044 0.000 2.337 163 I HA 0.100 4.271 4.170 0.002 0.000 0.285 163 I C -0.151 176.032 176.117 0.110 0.000 1.041 163 I CA -0.350 60.994 61.300 0.073 0.000 1.199 163 I CB 0.998 39.013 38.000 0.025 0.000 1.370 163 I HN -0.270 nan 8.210 nan 0.000 0.470 164 M N 7.208 126.894 119.600 0.144 0.000 2.120 164 M HA 0.442 4.923 4.480 0.002 0.000 0.354 164 M C -0.314 176.092 176.300 0.176 0.000 1.287 164 M CA -0.148 55.242 55.300 0.149 0.000 1.103 164 M CB 0.903 33.603 32.600 0.166 0.000 1.623 164 M HN 0.376 nan 8.290 nan 0.000 0.471 165 I N 3.003 123.642 120.570 0.116 0.000 2.377 165 I HA 0.448 4.619 4.170 0.002 0.000 0.293 165 I C 0.227 176.374 176.117 0.051 0.000 0.987 165 I CA -0.268 61.066 61.300 0.056 0.000 1.185 165 I CB 1.604 39.487 38.000 -0.195 0.000 1.341 165 I HN 0.750 nan 8.210 nan 0.000 0.455 166 S N 4.750 120.496 115.700 0.076 0.000 2.607 166 S HA 0.694 5.165 4.470 0.002 0.000 0.273 166 S C -1.107 173.440 174.600 -0.088 0.000 1.148 166 S CA -0.856 57.370 58.200 0.043 0.000 0.833 166 S CB 1.650 64.913 63.200 0.105 0.000 1.130 166 S HN 0.288 nan 8.310 nan 0.000 0.470 167 F N 0.441 120.456 119.950 0.109 0.000 2.458 167 F HA 0.841 5.369 4.527 0.002 0.000 0.336 167 F C 0.970 176.819 175.800 0.082 0.000 1.114 167 F CA 0.147 58.203 58.000 0.093 0.000 0.987 167 F CB 2.308 41.332 39.000 0.040 0.000 1.130 167 F HN 1.135 nan 8.300 nan 0.000 0.458 168 G N 2.315 111.257 108.800 0.237 0.000 2.645 168 G HA2 0.708 4.669 3.960 0.002 0.000 0.292 168 G HA3 0.708 4.669 3.960 0.002 0.000 0.292 168 G C -1.779 173.261 174.900 0.234 0.000 1.415 168 G CA -0.852 44.364 45.100 0.192 0.000 0.785 168 G HN 0.754 nan 8.290 nan 0.000 0.483 169 I N -3.373 117.348 120.570 0.253 0.000 2.934 169 I HA 0.690 4.861 4.170 0.002 0.000 0.306 169 I C 0.455 176.770 176.117 0.330 0.000 1.110 169 I CA -1.109 60.363 61.300 0.286 0.000 1.019 169 I CB 2.302 40.411 38.000 0.180 0.000 1.227 169 I HN 0.581 nan 8.210 nan 0.000 0.434 170 K N 1.221 121.827 120.400 0.343 0.000 1.888 170 K HA -0.222 4.099 4.320 0.002 0.000 0.114 170 K C -0.087 176.687 176.600 0.289 0.000 1.252 170 K CA 1.476 57.928 56.287 0.275 0.000 0.446 170 K CB -1.362 31.240 32.500 0.170 0.000 0.566 170 K HN 0.809 nan 8.250 nan 0.000 0.937 171 E N 2.892 123.186 120.200 0.157 0.000 2.324 171 E HA 0.034 4.386 4.350 0.002 0.000 0.271 171 E C 0.915 177.573 176.600 0.096 0.000 1.028 171 E CA 0.324 56.755 56.400 0.051 0.000 0.890 171 E CB 0.128 29.828 29.700 -0.001 0.000 1.004 171 E HN 0.628 nan 8.360 nan 0.000 0.431 172 H N 1.215 120.263 119.070 -0.035 0.000 3.007 172 H HA 0.305 4.863 4.556 0.002 0.000 0.251 172 H C 0.726 176.003 175.328 -0.086 0.000 1.188 172 H CA 0.156 56.178 56.048 -0.044 0.000 1.017 172 H CB 0.590 30.330 29.762 -0.036 0.000 1.805 172 H HN 0.651 nan 8.280 nan 0.000 0.659 173 G N 1.398 110.018 108.800 -0.300 0.000 2.148 173 G HA2 -0.188 3.773 3.960 0.002 0.000 0.157 173 G HA3 -0.188 3.773 3.960 0.002 0.000 0.157 173 G C -0.689 174.014 174.900 -0.328 0.000 1.012 173 G CA 0.057 45.010 45.100 -0.246 0.000 0.677 173 G HN 0.751 nan 8.290 nan 0.000 0.506 174 D N -1.780 118.355 120.400 -0.442 0.000 2.825 174 D HA 0.586 5.228 4.640 0.002 0.000 0.327 174 D C 0.174 176.175 176.300 -0.498 0.000 1.277 174 D CA -1.139 52.594 54.000 -0.445 0.000 0.950 174 D CB -0.208 40.544 40.800 -0.081 0.000 1.438 174 D HN -0.129 nan 8.370 nan 0.000 0.526 175 F N -1.084 118.647 119.950 -0.366 0.000 2.731 175 F HA 0.255 4.783 4.527 0.002 0.000 0.304 175 F C -0.096 175.118 175.800 -0.977 0.000 1.133 175 F CA -0.066 57.540 58.000 -0.657 0.000 1.380 175 F CB -0.303 38.227 39.000 -0.783 0.000 1.079 175 F HN 0.187 nan 8.300 nan 0.000 0.550 176 Y N 0.980 121.229 120.300 -0.085 0.000 2.658 176 Y HA 0.316 4.867 4.550 0.002 0.000 0.362 176 Y C -2.306 173.552 175.900 -0.071 0.000 1.017 176 Y CA -3.476 54.557 58.100 -0.111 0.000 1.134 176 Y CB -0.305 37.937 38.460 -0.363 0.000 1.144 176 Y HN -0.135 nan 8.280 nan 0.000 0.655 177 P HA -0.041 nan 4.420 nan 0.000 0.267 177 P C -0.217 177.172 177.300 0.148 0.000 1.200 177 P CA 0.249 63.370 63.100 0.035 0.000 0.772 177 P CB 1.022 32.741 31.700 0.032 0.000 0.855 178 F N 1.703 121.852 119.950 0.333 0.000 2.390 178 F HA 0.142 4.670 4.527 0.002 0.000 0.307 178 F C 1.581 177.458 175.800 0.128 0.000 1.227 178 F CA 0.181 58.297 58.000 0.192 0.000 1.179 178 F CB 0.037 39.097 39.000 0.100 0.000 1.280 178 F HN 0.329 nan 8.300 nan 0.000 0.548 179 D N -1.201 119.394 120.400 0.325 0.000 2.650 179 D HA 0.386 5.027 4.640 0.002 0.000 0.265 179 D C 0.544 176.911 176.300 0.112 0.000 1.339 179 D CA 0.203 54.309 54.000 0.177 0.000 0.816 179 D CB 0.024 40.911 40.800 0.145 0.000 1.091 179 D HN 0.781 nan 8.370 nan 0.000 0.483 180 G N 0.898 109.762 108.800 0.106 0.000 2.725 180 G HA2 -0.181 3.780 3.960 0.002 0.000 0.220 180 G HA3 -0.181 3.780 3.960 0.002 0.000 0.220 180 G C -2.673 172.233 174.900 0.009 0.000 1.357 180 G CA -0.875 44.257 45.100 0.054 0.000 0.866 180 G HN 0.229 nan 8.290 nan 0.000 0.548 181 P HA 0.364 nan 4.420 nan 0.000 0.265 181 P C 0.644 177.927 177.300 -0.029 0.000 1.187 181 P CA 1.431 64.510 63.100 -0.035 0.000 0.766 181 P CB 0.611 32.295 31.700 -0.027 0.000 0.820 182 S N 0.868 116.542 115.700 -0.044 0.000 3.585 182 S HA 0.022 4.493 4.470 0.002 0.000 0.638 182 S C 0.887 175.459 174.600 -0.046 0.000 2.340 182 S CA 1.017 59.202 58.200 -0.025 0.000 2.517 182 S CB -1.709 61.497 63.200 0.011 0.000 0.329 182 S HN 1.184 nan 8.310 nan 0.000 1.795 183 G N 0.298 109.082 108.800 -0.026 0.000 2.531 183 G HA2 -0.264 3.698 3.960 0.002 0.000 0.274 183 G HA3 -0.264 3.698 3.960 0.002 0.000 0.274 183 G C -0.185 174.688 174.900 -0.045 0.000 1.159 183 G CA 0.079 45.173 45.100 -0.010 0.000 0.969 183 G HN 1.399 nan 8.290 nan 0.000 0.554 184 L N 1.374 122.607 121.223 0.017 0.000 2.525 184 L HA 0.258 4.599 4.340 0.002 0.000 0.278 184 L C 1.760 178.568 176.870 -0.103 0.000 1.218 184 L CA -0.034 54.834 54.840 0.047 0.000 0.878 184 L CB 0.408 42.617 42.059 0.249 0.000 1.127 184 L HN 0.506 nan 8.230 nan 0.000 0.492 185 L N 2.967 124.085 121.223 -0.174 0.000 2.500 185 L HA 0.474 4.815 4.340 0.002 0.000 0.219 185 L C 0.636 177.383 176.870 -0.205 0.000 1.057 185 L CA 0.285 54.944 54.840 -0.300 0.000 0.854 185 L CB 0.167 41.964 42.059 -0.437 0.000 1.078 185 L HN 0.807 nan 8.230 nan 0.000 0.480 186 A N -0.739 121.988 122.820 -0.155 0.000 2.490 186 A HA 0.580 4.901 4.320 0.002 0.000 0.292 186 A C -1.625 175.894 177.584 -0.108 0.000 1.047 186 A CA -0.572 51.296 52.037 -0.282 0.000 0.632 186 A CB 0.836 19.496 19.000 -0.567 0.000 1.323 186 A HN 0.333 nan 8.150 nan 0.000 0.448 187 H N -1.416 117.588 119.070 -0.109 0.000 3.003 187 H HA 0.842 5.399 4.556 0.002 0.000 0.327 187 H C -0.793 174.312 175.328 -0.372 0.000 1.353 187 H CA -0.601 55.314 56.048 -0.222 0.000 1.142 187 H CB 1.378 30.968 29.762 -0.287 0.000 1.864 187 H HN 1.922 nan 8.280 nan 0.000 0.529 188 A N 1.483 124.174 122.820 -0.216 0.000 2.572 188 A HA 0.595 4.916 4.320 0.002 0.000 0.295 188 A C -1.862 175.493 177.584 -0.382 0.000 1.072 188 A CA -0.763 51.149 52.037 -0.208 0.000 0.691 188 A CB 1.547 20.547 19.000 -0.000 0.000 1.291 188 A HN 0.407 nan 8.150 nan 0.000 0.404 189 F N 2.087 121.987 119.950 -0.084 0.000 2.385 189 F HA 0.510 5.038 4.527 0.002 0.000 0.336 189 F C -1.609 174.163 175.800 -0.046 0.000 1.100 189 F CA -1.885 56.074 58.000 -0.069 0.000 1.116 189 F CB 1.234 40.277 39.000 0.071 0.000 1.166 189 F HN 0.334 nan 8.300 nan 0.000 0.511 190 P HA 0.105 nan 4.420 nan 0.000 0.272 190 P C -2.702 174.509 177.300 -0.148 0.000 1.240 190 P CA -1.426 61.646 63.100 -0.047 0.000 0.791 190 P CB -0.117 31.521 31.700 -0.103 0.000 0.978 191 P HA 0.203 nan 4.420 nan 0.000 0.263 191 P C 0.295 177.141 177.300 -0.757 0.000 1.175 191 P CA 1.190 63.694 63.100 -0.994 0.000 0.761 191 P CB -0.158 30.796 31.700 -1.244 0.000 0.794 192 G N 2.776 111.064 108.800 -0.854 0.000 2.321 192 G HA2 0.303 4.265 3.960 0.002 0.000 0.298 192 G HA3 0.303 4.265 3.960 0.002 0.000 0.298 192 G C -3.337 171.393 174.900 -0.282 0.000 1.385 192 G CA -0.867 43.950 45.100 -0.471 0.000 0.856 192 G HN 0.307 nan 8.290 nan 0.000 0.584 193 P HA 0.227 nan 4.420 nan 0.000 0.273 193 P C 0.709 177.882 177.300 -0.211 0.000 1.250 193 P CA 0.341 63.368 63.100 -0.121 0.000 0.793 193 P CB 0.596 32.229 31.700 -0.112 0.000 1.011 194 N N -0.343 118.291 118.700 -0.110 0.000 1.347 194 N HA -0.340 4.401 4.740 0.002 0.000 0.141 194 N C 1.214 176.670 175.510 -0.089 0.000 0.677 194 N CA 2.558 55.545 53.050 -0.104 0.000 1.016 194 N CB -2.287 36.106 38.487 -0.156 0.000 1.268 194 N HN 0.738 nan 8.380 nan 0.000 0.487 195 Y N -0.428 119.772 120.300 -0.166 0.000 2.639 195 Y HA 0.315 4.866 4.550 0.002 0.000 0.297 195 Y C 1.358 177.106 175.900 -0.254 0.000 1.151 195 Y CA 0.101 58.017 58.100 -0.306 0.000 1.335 195 Y CB -0.850 37.197 38.460 -0.688 0.000 0.994 195 Y HN 0.387 nan 8.280 nan 0.000 0.548 196 G N 0.570 109.197 108.800 -0.288 0.000 2.353 196 G HA2 0.327 4.288 3.960 0.002 0.000 0.239 196 G HA3 0.327 4.288 3.960 0.002 0.000 0.239 196 G C 1.106 176.134 174.900 0.213 0.000 1.295 196 G CA 0.218 45.263 45.100 -0.093 0.000 0.884 196 G HN 1.094 nan 8.290 nan 0.000 0.537 197 G N 2.019 111.007 108.800 0.312 0.000 2.284 197 G HA2 -0.286 3.675 3.960 0.002 0.000 0.261 197 G HA3 -0.286 3.675 3.960 0.002 0.000 0.261 197 G C 0.332 175.454 174.900 0.371 0.000 0.997 197 G CA 0.578 45.983 45.100 0.508 0.000 0.621 197 G HN 0.819 nan 8.290 nan 0.000 0.534 198 D N 1.058 121.660 120.400 0.336 0.000 2.382 198 D HA 0.585 5.226 4.640 0.002 0.000 0.240 198 D C 0.519 176.924 176.300 0.174 0.000 1.146 198 D CA 1.075 55.233 54.000 0.263 0.000 0.897 198 D CB 1.274 42.232 40.800 0.263 0.000 1.197 198 D HN 0.910 nan 8.370 nan 0.000 0.432 199 A N 2.013 124.902 122.820 0.113 0.000 2.343 199 A HA 0.513 4.834 4.320 0.002 0.000 0.308 199 A C -1.067 176.515 177.584 -0.004 0.000 1.092 199 A CA -0.654 51.362 52.037 -0.035 0.000 0.751 199 A CB 0.696 19.748 19.000 0.088 0.000 1.203 199 A HN 0.671 nan 8.150 nan 0.000 0.452 200 H N 0.725 119.670 119.070 -0.209 0.000 2.495 200 H HA 0.582 5.139 4.556 0.002 0.000 0.348 200 H C -1.541 173.466 175.328 -0.535 0.000 1.113 200 H CA -0.499 55.439 56.048 -0.184 0.000 1.195 200 H CB 1.911 31.679 29.762 0.010 0.000 1.521 200 H HN 0.587 nan 8.280 nan 0.000 0.509 201 F N 0.897 120.700 119.950 -0.245 0.000 2.482 201 F HA 0.100 4.628 4.527 0.002 0.000 0.331 201 F C 0.281 175.836 175.800 -0.408 0.000 1.115 201 F CA -0.976 56.752 58.000 -0.453 0.000 0.955 201 F CB 1.434 39.858 39.000 -0.960 0.000 1.136 201 F HN 0.514 nan 8.300 nan 0.000 0.452 202 D N 2.546 122.593 120.400 -0.588 0.000 2.342 202 D HA -0.021 4.620 4.640 0.002 0.000 0.260 202 D C 0.528 176.910 176.300 0.137 0.000 1.278 202 D CA 0.365 53.894 54.000 -0.784 0.000 0.910 202 D CB 0.518 40.676 40.800 -1.071 0.000 1.079 202 D HN 0.452 nan 8.370 nan 0.000 0.496 203 D N 2.429 122.963 120.400 0.223 0.000 2.352 203 D HA -0.072 4.570 4.640 0.002 0.000 0.232 203 D C 0.451 176.839 176.300 0.146 0.000 1.055 203 D CA 0.185 54.395 54.000 0.351 0.000 0.891 203 D CB 0.365 41.343 40.800 0.296 0.000 0.897 203 D HN 0.430 nan 8.370 nan 0.000 0.529 204 D N 0.215 120.642 120.400 0.045 0.000 2.355 204 D HA -0.026 4.615 4.640 0.002 0.000 0.218 204 D C 0.445 176.689 176.300 -0.093 0.000 1.004 204 D CA 0.429 54.424 54.000 -0.008 0.000 0.880 204 D CB 0.506 41.307 40.800 0.002 0.000 0.911 204 D HN 0.220 nan 8.370 nan 0.000 0.528 205 E N 0.014 120.101 120.200 -0.188 0.000 2.280 205 E HA 0.247 4.598 4.350 0.002 0.000 0.264 205 E C -0.060 176.236 176.600 -0.506 0.000 1.064 205 E CA -0.165 55.987 56.400 -0.413 0.000 0.900 205 E CB 0.808 30.017 29.700 -0.819 0.000 1.123 205 E HN -0.209 nan 8.360 nan 0.000 0.418 206 T N 1.689 115.960 114.554 -0.470 0.000 2.753 206 T HA 0.258 4.610 4.350 0.002 0.000 0.297 206 T C -0.513 173.930 174.700 -0.429 0.000 0.981 206 T CA -0.459 61.437 62.100 -0.341 0.000 0.956 206 T CB -0.090 68.653 68.868 -0.209 0.000 0.936 206 T HN 0.191 nan 8.240 nan 0.000 0.463 207 W N 2.961 124.256 121.300 -0.008 0.000 2.315 207 W HA 0.493 5.154 4.660 0.002 0.000 0.316 207 W C 1.021 177.514 176.519 -0.043 0.000 1.211 207 W CA -0.543 56.799 57.345 -0.005 0.000 1.201 207 W CB 0.912 30.363 29.460 -0.015 0.000 1.184 207 W HN 0.630 nan 8.180 nan 0.000 0.544 208 T N -1.794 112.883 114.554 0.204 0.000 2.812 208 T HA 0.471 4.822 4.350 0.002 0.000 0.294 208 T C 0.067 174.834 174.700 0.111 0.000 1.159 208 T CA -0.783 61.372 62.100 0.092 0.000 1.008 208 T CB 1.382 70.256 68.868 0.009 0.000 1.289 208 T HN 0.324 nan 8.240 nan 0.000 0.514 209 S N -0.184 115.555 115.700 0.064 0.000 2.624 209 S HA 0.551 5.023 4.470 0.002 0.000 0.246 209 S C 0.438 175.083 174.600 0.074 0.000 1.072 209 S CA -0.009 58.236 58.200 0.075 0.000 1.045 209 S CB -0.924 62.295 63.200 0.032 0.000 0.851 209 S HN 1.253 nan 8.310 nan 0.000 0.480 210 S N 0.697 116.428 115.700 0.052 0.000 2.998 210 S HA 0.584 5.056 4.470 0.002 0.000 0.321 210 S C 0.758 175.229 174.600 -0.215 0.000 1.171 210 S CA 0.108 58.295 58.200 -0.022 0.000 0.882 210 S CB 0.595 63.755 63.200 -0.066 0.000 1.301 210 S HN 0.498 nan 8.310 nan 0.000 0.629 211 S N -0.190 115.226 115.700 -0.474 0.000 2.558 211 S HA 0.277 4.748 4.470 0.002 0.000 0.217 211 S C 0.426 174.708 174.600 -0.530 0.000 0.975 211 S CA -0.232 57.348 58.200 -1.033 0.000 0.912 211 S CB -0.391 62.319 63.200 -0.817 0.000 0.776 211 S HN 0.512 nan 8.310 nan 0.000 0.526 212 K N 1.699 121.913 120.400 -0.309 0.000 2.107 212 K HA 0.522 4.843 4.320 0.002 0.000 0.251 212 K C 1.462 177.904 176.600 -0.262 0.000 1.012 212 K CA 0.495 56.638 56.287 -0.242 0.000 0.920 212 K CB 0.071 32.469 32.500 -0.169 0.000 1.033 212 K HN 0.285 nan 8.250 nan 0.000 0.478 213 G N 0.830 109.440 108.800 -0.318 0.000 2.652 213 G HA2 -0.319 3.642 3.960 0.002 0.000 0.318 213 G HA3 -0.319 3.642 3.960 0.002 0.000 0.318 213 G C -0.844 173.659 174.900 -0.660 0.000 1.295 213 G CA 0.377 45.212 45.100 -0.442 0.000 0.999 213 G HN 0.478 nan 8.290 nan 0.000 0.548 214 Y N 1.223 121.302 120.300 -0.369 0.000 2.341 214 Y HA 0.459 5.010 4.550 0.002 0.000 0.338 214 Y C 0.690 176.603 175.900 0.021 0.000 0.965 214 Y CA -0.792 57.068 58.100 -0.400 0.000 1.108 214 Y CB 1.485 39.456 38.460 -0.814 0.000 1.180 214 Y HN 0.579 nan 8.280 nan 0.000 0.458 215 N N 3.920 122.865 118.700 0.408 0.000 2.438 215 N HA -0.054 4.687 4.740 0.002 0.000 0.267 215 N C 0.891 176.685 175.510 0.473 0.000 1.222 215 N CA 0.068 53.386 53.050 0.447 0.000 0.930 215 N CB 0.804 39.642 38.487 0.584 0.000 1.083 215 N HN 0.827 nan 8.380 nan 0.000 0.476 216 L N 6.736 128.191 121.223 0.387 0.000 2.046 216 L HA -0.117 4.224 4.340 0.002 0.000 0.208 216 L C 1.910 178.790 176.870 0.017 0.000 1.077 216 L CA 1.703 56.645 54.840 0.171 0.000 0.747 216 L CB -0.979 41.028 42.059 -0.088 0.000 0.896 216 L HN 0.666 nan 8.230 nan 0.000 0.432 217 F N -0.430 119.485 119.950 -0.058 0.000 2.095 217 F HA -0.261 4.268 4.527 0.002 0.000 0.298 217 F C 2.119 177.856 175.800 -0.105 0.000 1.104 217 F CA 2.072 60.001 58.000 -0.120 0.000 1.232 217 F CB -0.732 38.203 39.000 -0.108 0.000 0.987 217 F HN 0.172 nan 8.300 nan 0.000 0.475 218 L N 0.073 121.043 121.223 -0.421 0.000 2.046 218 L HA -0.116 4.226 4.340 0.002 0.000 0.208 218 L C 2.295 179.063 176.870 -0.171 0.000 1.077 218 L CA 1.630 56.179 54.840 -0.485 0.000 0.747 218 L CB -0.934 41.115 42.059 -0.016 0.000 0.896 218 L HN 0.099 nan 8.230 nan 0.000 0.432 219 V N -0.146 119.842 119.914 0.124 0.000 2.358 219 V HA -0.262 3.859 4.120 0.002 0.000 0.246 219 V C 2.756 178.879 176.094 0.048 0.000 1.047 219 V CA 1.542 63.967 62.300 0.209 0.000 1.035 219 V CB -1.258 30.826 31.823 0.434 0.000 0.658 219 V HN 0.586 nan 8.190 nan 0.000 0.452 220 A N 0.065 122.834 122.820 -0.085 0.000 1.902 220 A HA -0.125 4.196 4.320 0.002 0.000 0.217 220 A C 2.442 179.556 177.584 -0.785 0.000 1.181 220 A CA 2.075 53.839 52.037 -0.454 0.000 0.623 220 A CB -0.813 17.927 19.000 -0.433 0.000 0.818 220 A HN 0.568 nan 8.150 nan 0.000 0.443 221 A N -0.844 121.649 122.820 -0.546 0.000 1.908 221 A HA -0.217 4.104 4.320 0.002 0.000 0.218 221 A C 2.014 179.638 177.584 0.067 0.000 1.181 221 A CA 2.202 54.053 52.037 -0.311 0.000 0.627 221 A CB -0.918 17.654 19.000 -0.714 0.000 0.818 221 A HN 0.820 nan 8.150 nan 0.000 0.445 222 H N -0.447 118.559 119.070 -0.108 0.000 2.321 222 H HA -0.092 4.465 4.556 0.002 0.000 0.300 222 H C 2.002 177.254 175.328 -0.126 0.000 1.087 222 H CA 1.839 57.877 56.048 -0.017 0.000 1.319 222 H CB 0.056 29.814 29.762 -0.006 0.000 1.379 222 H HN 0.367 nan 8.280 nan 0.000 0.501 223 E N 0.383 120.549 120.200 -0.057 0.000 2.077 223 E HA -0.178 4.173 4.350 0.002 0.000 0.193 223 E C 2.290 178.876 176.600 -0.023 0.000 0.989 223 E CA 1.104 57.453 56.400 -0.086 0.000 0.800 223 E CB -0.522 29.022 29.700 -0.260 0.000 0.746 223 E HN 0.632 nan 8.360 nan 0.000 0.452 224 F N 0.471 120.345 119.950 -0.128 0.000 2.293 224 F HA -0.066 4.463 4.527 0.002 0.000 0.300 224 F C 2.416 177.968 175.800 -0.413 0.000 1.086 224 F CA 0.239 58.106 58.000 -0.222 0.000 1.375 224 F CB -0.262 38.535 39.000 -0.338 0.000 1.045 224 F HN 0.128 nan 8.300 nan 0.000 0.516 225 G N -0.164 108.448 108.800 -0.313 0.000 2.418 225 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 225 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 225 G C 1.323 175.987 174.900 -0.392 0.000 1.158 225 G CA 0.741 45.393 45.100 -0.748 0.000 0.771 225 G HN 0.315 nan 8.290 nan 0.000 0.545 226 H N 0.912 119.846 119.070 -0.226 0.000 2.353 226 H HA 0.006 4.563 4.556 0.002 0.000 0.300 226 H C 3.013 178.299 175.328 -0.070 0.000 1.090 226 H CA 1.348 57.290 56.048 -0.177 0.000 1.327 226 H CB -0.555 29.094 29.762 -0.188 0.000 1.383 226 H HN 0.270 nan 8.280 nan 0.000 0.508 227 S N 0.496 116.288 115.700 0.154 0.000 2.419 227 S HA -0.076 4.395 4.470 0.002 0.000 0.235 227 S C 2.166 176.981 174.600 0.357 0.000 1.019 227 S CA 0.757 59.112 58.200 0.258 0.000 0.982 227 S CB -0.129 63.253 63.200 0.303 0.000 0.789 227 S HN 0.291 nan 8.310 nan 0.000 0.490 228 L N -0.312 121.026 121.223 0.191 0.000 2.585 228 L HA 0.302 4.643 4.340 0.002 0.000 0.226 228 L C 1.628 178.626 176.870 0.213 0.000 1.113 228 L CA 0.447 55.464 54.840 0.295 0.000 0.876 228 L CB 0.084 42.181 42.059 0.064 0.000 1.072 228 L HN 0.490 nan 8.230 nan 0.000 0.468 229 G N 0.008 108.832 108.800 0.041 0.000 2.227 229 G HA2 -0.152 3.810 3.960 0.002 0.000 0.168 229 G HA3 -0.152 3.810 3.960 0.002 0.000 0.168 229 G C -0.031 174.844 174.900 -0.042 0.000 1.006 229 G CA -0.662 44.425 45.100 -0.022 0.000 0.684 229 G HN 0.082 nan 8.290 nan 0.000 0.489 230 L N 1.194 122.381 121.223 -0.061 0.000 2.307 230 L HA 0.590 4.931 4.340 0.002 0.000 0.282 230 L C 0.364 177.243 176.870 0.016 0.000 1.051 230 L CA -0.845 53.964 54.840 -0.052 0.000 0.804 230 L CB 1.318 43.312 42.059 -0.108 0.000 1.197 230 L HN 0.093 nan 8.230 nan 0.000 0.431 231 D N -0.008 120.394 120.400 0.004 0.000 2.530 231 D HA 0.239 4.880 4.640 0.002 0.000 0.282 231 D C -0.302 176.011 176.300 0.022 0.000 1.204 231 D CA -0.425 53.558 54.000 -0.029 0.000 1.093 231 D CB 0.632 41.388 40.800 -0.073 0.000 1.154 231 D HN 0.397 nan 8.370 nan 0.000 0.593 232 H N -0.919 118.236 119.070 0.141 0.000 2.551 232 H HA 0.342 4.899 4.556 0.002 0.000 0.358 232 H C -0.123 175.270 175.328 0.107 0.000 1.151 232 H CA -0.308 55.816 56.048 0.128 0.000 1.374 232 H CB 1.079 30.901 29.762 0.100 0.000 1.473 232 H HN 0.012 nan 8.280 nan 0.000 0.574 233 S N 0.259 116.139 115.700 0.300 0.000 2.593 233 S HA 0.124 4.596 4.470 0.002 0.000 0.297 233 S C 0.957 175.734 174.600 0.295 0.000 1.112 233 S CA -1.006 57.343 58.200 0.249 0.000 1.043 233 S CB 0.911 64.260 63.200 0.249 0.000 1.054 233 S HN 0.832 nan 8.310 nan 0.000 0.516 234 K N 1.614 122.157 120.400 0.238 0.000 2.400 234 K HA 0.101 4.422 4.320 0.002 0.000 0.194 234 K C -0.025 176.748 176.600 0.289 0.000 1.033 234 K CA 0.055 56.501 56.287 0.265 0.000 1.021 234 K CB -0.135 32.460 32.500 0.158 0.000 0.808 234 K HN 0.465 nan 8.250 nan 0.000 0.505 235 D N 3.396 123.920 120.400 0.208 0.000 2.346 235 D HA 0.047 4.688 4.640 0.002 0.000 0.260 235 D C -1.427 174.775 176.300 -0.163 0.000 1.252 235 D CA -2.358 51.670 54.000 0.046 0.000 0.895 235 D CB 1.528 42.355 40.800 0.045 0.000 1.097 235 D HN 0.039 nan 8.370 nan 0.000 0.489 236 P HA -0.032 nan 4.420 nan 0.000 0.228 236 P C 0.938 177.811 177.300 -0.712 0.000 1.151 236 P CA 0.537 62.842 63.100 -1.326 0.000 0.770 236 P CB 0.322 31.521 31.700 -0.836 0.000 0.786 237 G N -0.832 107.766 108.800 -0.337 0.000 3.126 237 G HA2 0.358 4.320 3.960 0.002 0.000 0.224 237 G HA3 0.358 4.320 3.960 0.002 0.000 0.224 237 G C 0.587 175.430 174.900 -0.094 0.000 1.142 237 G CA 0.183 45.166 45.100 -0.194 0.000 0.759 237 G HN 0.422 nan 8.290 nan 0.000 0.550 238 A N 0.142 122.946 122.820 -0.028 0.000 2.340 238 A HA 0.547 4.868 4.320 0.002 0.000 0.268 238 A C 1.294 178.983 177.584 0.175 0.000 1.100 238 A CA -0.517 51.574 52.037 0.089 0.000 0.803 238 A CB 0.813 19.906 19.000 0.155 0.000 1.043 238 A HN 0.334 nan 8.150 nan 0.000 0.488 239 L N 1.758 123.097 121.223 0.193 0.000 2.093 239 L HA -0.055 4.286 4.340 0.002 0.000 0.208 239 L C 1.601 178.710 176.870 0.399 0.000 1.085 239 L CA 1.868 56.869 54.840 0.269 0.000 0.755 239 L CB -0.389 41.826 42.059 0.260 0.000 0.904 239 L HN 0.643 nan 8.230 nan 0.000 0.435 240 M N -0.591 119.208 119.600 0.332 0.000 2.633 240 M HA 0.079 4.560 4.480 0.002 0.000 0.226 240 M C 0.131 176.699 176.300 0.448 0.000 1.137 240 M CA -0.443 55.038 55.300 0.302 0.000 1.020 240 M CB -1.584 31.112 32.600 0.159 0.000 1.675 240 M HN 0.112 nan 8.290 nan 0.000 0.500 241 F N 4.269 124.353 119.950 0.223 0.000 2.518 241 F HA 0.170 4.699 4.527 0.002 0.000 0.359 241 F C -1.240 174.572 175.800 0.020 0.000 1.118 241 F CA -1.826 56.235 58.000 0.102 0.000 1.287 241 F CB 0.614 39.643 39.000 0.048 0.000 1.132 241 F HN 0.039 nan 8.300 nan 0.000 0.587 242 P HA 0.001 nan 4.420 nan 0.000 0.242 242 P C -0.260 176.724 177.300 -0.527 0.000 1.197 242 P CA 1.214 63.788 63.100 -0.876 0.000 0.765 242 P CB 0.034 31.143 31.700 -0.985 0.000 0.936 243 I N -0.446 119.898 120.570 -0.376 0.000 2.436 243 I HA 0.240 4.411 4.170 0.002 0.000 0.289 243 I C -0.136 176.054 176.117 0.120 0.000 1.010 243 I CA -1.513 59.743 61.300 -0.073 0.000 1.098 243 I CB 1.818 39.821 38.000 0.005 0.000 1.266 243 I HN -0.213 nan 8.210 nan 0.000 0.434 244 Y N 6.442 126.747 120.300 0.008 0.000 2.526 244 Y HA 0.298 4.850 4.550 0.002 0.000 0.330 244 Y C 0.267 176.256 175.900 0.148 0.000 1.156 244 Y CA 0.182 58.331 58.100 0.082 0.000 1.419 244 Y CB 0.630 39.178 38.460 0.147 0.000 1.250 244 Y HN 0.621 nan 8.280 nan 0.000 0.540 245 T N 3.920 118.203 114.554 -0.451 0.000 2.952 245 T HA 0.283 4.634 4.350 0.002 0.000 0.305 245 T C -1.125 173.265 174.700 -0.517 0.000 1.064 245 T CA -0.808 61.111 62.100 -0.301 0.000 1.008 245 T CB 0.767 69.587 68.868 -0.080 0.000 1.078 245 T HN 0.693 nan 8.240 nan 0.000 0.459 253 M N 7.002 126.154 119.600 -0.748 0.000 2.134 253 M HA 0.366 4.847 4.480 0.002 0.000 0.310 253 M C -1.236 174.590 176.300 -0.789 0.000 0.966 253 M CA -1.166 53.827 55.300 -0.512 0.000 0.922 253 M CB 1.709 34.133 32.600 -0.292 0.000 1.537 253 M HN 0.608 nan 8.290 nan 0.000 0.424 254 L N 6.960 127.954 121.223 -0.382 0.000 2.584 254 L HA 0.174 4.515 4.340 0.002 0.000 0.272 254 L C -2.200 174.548 176.870 -0.203 0.000 1.195 254 L CA -0.512 54.196 54.840 -0.220 0.000 0.920 254 L CB -0.116 41.886 42.059 -0.095 0.000 1.173 254 L HN 0.372 nan 8.230 nan 0.000 0.489 255 P HA 0.003 nan 4.420 nan 0.000 0.268 255 P C 0.277 177.556 177.300 -0.035 0.000 1.208 255 P CA -0.101 62.935 63.100 -0.107 0.000 0.777 255 P CB 0.508 32.167 31.700 -0.068 0.000 0.875 256 D N 0.821 121.206 120.400 -0.025 0.000 2.144 256 D HA -0.189 4.453 4.640 0.002 0.000 0.199 256 D C 1.297 177.624 176.300 0.044 0.000 0.984 256 D CA 1.418 55.424 54.000 0.010 0.000 0.834 256 D CB 0.008 40.810 40.800 0.003 0.000 0.955 256 D HN 0.522 nan 8.370 nan 0.000 0.465 257 D N 0.610 121.039 120.400 0.047 0.000 2.144 257 D HA -0.148 4.493 4.640 0.002 0.000 0.199 257 D C 1.505 177.879 176.300 0.124 0.000 0.984 257 D CA 1.170 55.217 54.000 0.078 0.000 0.834 257 D CB 0.104 40.951 40.800 0.078 0.000 0.955 257 D HN 0.109 nan 8.370 nan 0.000 0.465 258 D N -0.317 120.170 120.400 0.145 0.000 2.183 258 D HA -0.097 4.544 4.640 0.002 0.000 0.203 258 D C 2.269 178.739 176.300 0.283 0.000 0.969 258 D CA 0.494 54.645 54.000 0.252 0.000 0.842 258 D CB 0.086 41.039 40.800 0.255 0.000 0.957 258 D HN 0.209 nan 8.370 nan 0.000 0.484 259 V N 1.744 121.762 119.914 0.173 0.000 2.295 259 V HA -0.227 3.894 4.120 0.002 0.000 0.246 259 V C 2.566 178.764 176.094 0.172 0.000 1.049 259 V CA 1.450 63.853 62.300 0.172 0.000 1.024 259 V CB -0.385 31.497 31.823 0.097 0.000 0.648 259 V HN 0.116 nan 8.190 nan 0.000 0.447 260 Q N 0.273 120.150 119.800 0.130 0.000 2.124 260 Q HA -0.124 4.218 4.340 0.002 0.000 0.202 260 Q C 2.382 178.454 176.000 0.121 0.000 0.977 260 Q CA 1.894 57.762 55.803 0.108 0.000 0.850 260 Q CB -0.959 27.827 28.738 0.080 0.000 0.901 260 Q HN 0.677 nan 8.270 nan 0.000 0.429 261 G N 0.961 109.848 108.800 0.145 0.000 2.414 261 G HA2 -0.230 3.731 3.960 0.002 0.000 0.215 261 G HA3 -0.230 3.731 3.960 0.002 0.000 0.215 261 G C 1.497 176.488 174.900 0.151 0.000 1.188 261 G CA 0.630 45.810 45.100 0.133 0.000 0.783 261 G HN 0.333 nan 8.290 nan 0.000 0.537 262 I N 0.701 121.422 120.570 0.252 0.000 2.315 262 I HA -0.101 4.070 4.170 0.002 0.000 0.248 262 I C 2.771 179.059 176.117 0.285 0.000 1.117 262 I CA 1.287 62.770 61.300 0.305 0.000 1.404 262 I CB -0.205 38.103 38.000 0.512 0.000 1.071 262 I HN 0.247 nan 8.210 nan 0.000 0.419 263 Q N -0.503 119.435 119.800 0.230 0.000 2.297 263 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 263 Q C 2.259 178.323 176.000 0.106 0.000 0.962 263 Q CA 1.457 57.369 55.803 0.181 0.000 0.879 263 Q CB -0.241 28.587 28.738 0.150 0.000 0.947 263 Q HN 0.681 nan 8.270 nan 0.000 0.462 264 S N 0.144 115.888 115.700 0.073 0.000 2.447 264 S HA -0.067 4.404 4.470 0.002 0.000 0.233 264 S C 1.787 176.360 174.600 -0.046 0.000 1.006 264 S CA 0.672 58.885 58.200 0.021 0.000 0.957 264 S CB -0.138 63.074 63.200 0.019 0.000 0.773 264 S HN 0.283 nan 8.310 nan 0.000 0.507 265 L N -1.651 119.513 121.223 -0.097 0.000 2.221 265 L HA 0.252 4.593 4.340 0.002 0.000 0.202 265 L C 1.627 178.200 176.870 -0.495 0.000 1.074 265 L CA 0.817 55.438 54.840 -0.365 0.000 0.795 265 L CB -0.175 41.534 42.059 -0.583 0.000 0.960 265 L HN 0.283 nan 8.230 nan 0.000 0.458 266 Y N -0.341 120.002 120.300 0.073 0.000 2.500 266 Y HA 0.473 5.024 4.550 0.002 0.000 0.246 266 Y C 1.161 177.102 175.900 0.068 0.000 1.146 266 Y CA 0.022 58.166 58.100 0.074 0.000 1.230 266 Y CB 0.437 38.953 38.460 0.093 0.000 1.214 266 Y HN 0.145 nan 8.280 nan 0.000 0.526 267 G N 1.604 110.508 108.800 0.174 0.000 2.795 267 G HA2 -0.192 3.769 3.960 0.002 0.000 0.664 267 G HA3 -0.192 3.769 3.960 0.002 0.000 0.664 267 G C -2.136 172.856 174.900 0.154 0.000 1.381 267 G CA -0.391 44.789 45.100 0.133 0.000 0.853 267 G HN 0.035 nan 8.290 nan 0.000 0.545 268 P HA 0.240 nan 4.420 nan 0.000 0.245 268 P C 1.498 178.861 177.300 0.104 0.000 1.203 268 P CA 2.036 65.204 63.100 0.114 0.000 0.792 268 P CB 0.236 31.989 31.700 0.087 0.000 0.997 269 G N 1.287 110.142 108.800 0.092 0.000 2.569 269 G HA2 -0.247 3.714 3.960 0.002 0.000 0.259 269 G HA3 -0.247 3.714 3.960 0.002 0.000 0.259 269 G C -0.744 174.192 174.900 0.061 0.000 1.263 269 G CA 0.040 45.183 45.100 0.073 0.000 0.928 269 G HN 0.400 nan 8.290 nan 0.000 0.572 270 D N 1.099 121.531 120.400 0.053 0.000 2.358 270 D HA 0.287 4.928 4.640 0.002 0.000 0.258 270 D C 1.586 177.916 176.300 0.050 0.000 1.223 270 D CA 0.143 54.170 54.000 0.045 0.000 0.886 270 D CB 0.591 41.415 40.800 0.039 0.000 1.120 270 D HN 0.487 nan 8.370 nan 0.000 0.482 271 E N 2.111 122.338 120.200 0.045 0.000 2.418 271 E HA -0.080 4.271 4.350 0.002 0.000 0.197 271 E C 0.430 177.053 176.600 0.039 0.000 1.026 271 E CA 0.050 56.477 56.400 0.045 0.000 0.862 271 E CB 0.213 29.937 29.700 0.040 0.000 0.799 271 E HN 0.534 nan 8.360 nan 0.000 0.518 272 D N 0.000 120.421 120.400 0.035 0.000 6.856 272 D HA 0.000 4.641 4.640 0.002 0.000 0.175 272 D CA 0.000 54.018 54.000 0.030 0.000 0.868 272 D CB 0.000 40.816 40.800 0.027 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683