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 3plq_1_A DATA FIRST_RESID 110 DATA SEQUENCE SYVRKVIPKD YKTMAALAKA IEKNVLFSHL DDNERSDIFD AMFPVSFIAG DATA SEQUENCE ETVIQQGDEG DNFYVIDQGE MDVYVNNEWA TSVGEGGSFG ELALIYGTPR DATA SEQUENCE AATVKAKTNV KLWGIDRDSY RRILMG 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 110 S HA 0.000 nan 4.470 nan 0.000 0.327 110 S C 0.000 174.641 174.600 0.068 0.000 1.055 110 S CA 0.000 58.222 58.200 0.037 0.000 1.107 110 S CB 0.000 63.227 63.200 0.045 0.000 0.593 111 Y N -0.203 120.103 120.300 0.010 0.000 2.741 111 Y HA 0.431 4.990 4.550 0.014 0.000 0.339 111 Y C 0.927 176.834 175.900 0.012 0.000 1.226 111 Y CA -0.956 57.150 58.100 0.011 0.000 1.072 111 Y CB 1.038 39.505 38.460 0.011 0.000 1.331 111 Y HN -0.085 nan 8.280 nan 0.000 0.453 112 V N 1.325 121.428 119.914 0.314 0.000 2.220 112 V HA -0.171 3.957 4.120 0.014 0.000 0.242 112 V C 0.444 176.534 176.094 -0.007 0.000 1.041 112 V CA 2.047 64.389 62.300 0.070 0.000 0.990 112 V CB -0.669 31.143 31.823 -0.018 0.000 0.634 112 V HN 0.792 nan 8.190 nan 0.000 0.452 113 R N 0.120 120.544 120.500 -0.125 0.000 1.094 113 R HA -0.168 4.180 4.340 0.014 0.000 0.425 113 R C -0.923 175.355 176.300 -0.037 0.000 1.354 113 R CA 0.427 56.477 56.100 -0.083 0.000 1.170 113 R CB -0.367 29.925 30.300 -0.013 0.000 3.409 113 R HN 0.636 nan 8.270 nan 0.000 0.505 114 K N 2.077 122.457 120.400 -0.033 0.000 2.197 114 K HA 0.496 4.824 4.320 0.014 0.000 0.247 114 K C -0.274 176.339 176.600 0.021 0.000 1.077 114 K CA -0.372 55.915 56.287 -0.000 0.000 0.882 114 K CB 0.794 33.288 32.500 -0.010 0.000 1.396 114 K HN 0.810 nan 8.250 nan 0.000 0.482 115 V N -0.383 119.558 119.914 0.045 0.000 5.767 115 V HA -0.194 3.934 4.120 0.014 0.000 0.141 115 V C 0.193 176.322 176.094 0.058 0.000 0.729 115 V CA 0.337 62.674 62.300 0.061 0.000 0.497 115 V CB -1.798 30.046 31.823 0.035 0.000 0.230 115 V HN 0.745 nan 8.190 nan 0.000 0.365 116 I N 6.034 126.656 120.570 0.086 0.000 3.352 116 I HA 0.090 4.268 4.170 0.014 0.000 0.289 116 I C -0.425 175.735 176.117 0.072 0.000 1.203 116 I CA -0.898 60.453 61.300 0.086 0.000 1.454 116 I CB 0.382 38.457 38.000 0.124 0.000 1.519 116 I HN 0.663 nan 8.210 nan 0.000 0.628 117 P HA -0.118 nan 4.420 nan 0.000 0.260 117 P C -1.024 176.288 177.300 0.021 0.000 1.147 117 P CA 0.757 63.872 63.100 0.025 0.000 0.758 117 P CB 0.245 31.960 31.700 0.024 0.000 0.744 118 K N 2.101 122.489 120.400 -0.021 0.000 2.139 118 K HA 0.322 4.650 4.320 0.014 0.000 0.243 118 K C 0.413 176.992 176.600 -0.034 0.000 0.983 118 K CA -0.820 55.433 56.287 -0.057 0.000 0.890 118 K CB 0.732 33.106 32.500 -0.210 0.000 1.090 118 K HN 0.471 nan 8.250 nan 0.000 0.445 119 D N -0.578 119.806 120.400 -0.026 0.000 2.432 119 D HA -0.038 4.610 4.640 0.014 0.000 0.258 119 D C 0.882 177.182 176.300 -0.000 0.000 1.146 119 D CA -0.431 53.579 54.000 0.017 0.000 1.015 119 D CB 0.144 40.970 40.800 0.043 0.000 1.107 119 D HN 0.586 nan 8.370 nan 0.000 0.529 120 Y N 0.260 120.532 120.300 -0.047 0.000 2.053 120 Y HA -0.275 4.282 4.550 0.012 0.000 0.277 120 Y C 2.298 178.152 175.900 -0.078 0.000 1.159 120 Y CA 2.500 60.567 58.100 -0.056 0.000 1.125 120 Y CB -0.004 38.436 38.460 -0.034 0.000 0.969 120 Y HN 0.347 nan 8.280 nan 0.000 0.492 121 K N -0.211 120.150 120.400 -0.065 0.000 2.160 121 K HA -0.178 4.151 4.320 0.014 0.000 0.206 121 K C 1.662 178.120 176.600 -0.236 0.000 1.047 121 K CA 2.119 58.317 56.287 -0.149 0.000 0.930 121 K CB -0.518 31.987 32.500 0.009 0.000 0.720 121 K HN 0.445 nan 8.250 nan 0.000 0.450 122 T N 1.234 115.656 114.554 -0.220 0.000 2.814 122 T HA 0.021 4.379 4.350 0.014 0.000 0.254 122 T C 2.020 176.426 174.700 -0.490 0.000 1.037 122 T CA 1.276 63.205 62.100 -0.285 0.000 1.143 122 T CB -0.061 68.658 68.868 -0.248 0.000 0.866 122 T HN 0.210 nan 8.240 nan 0.000 0.431 123 M N 1.062 120.359 119.600 -0.505 0.000 2.229 123 M HA 0.016 4.504 4.480 0.014 0.000 0.264 123 M C 2.731 178.584 176.300 -0.745 0.000 1.063 123 M CA 1.160 56.053 55.300 -0.679 0.000 1.114 123 M CB -0.445 31.926 32.600 -0.382 0.000 1.387 123 M HN 0.289 nan 8.290 nan 0.000 0.420 124 A N 0.479 122.904 122.820 -0.659 0.000 1.930 124 A HA 0.027 4.355 4.320 0.014 0.000 0.217 124 A C 2.379 179.706 177.584 -0.429 0.000 1.175 124 A CA 1.683 53.360 52.037 -0.599 0.000 0.627 124 A CB -0.748 17.696 19.000 -0.925 0.000 0.815 124 A HN 0.473 nan 8.150 nan 0.000 0.443 125 A N -0.243 122.337 122.820 -0.401 0.000 1.972 125 A HA 0.003 4.331 4.320 0.014 0.000 0.219 125 A C 2.115 179.520 177.584 -0.297 0.000 1.169 125 A CA 1.427 53.304 52.037 -0.267 0.000 0.635 125 A CB -0.515 18.369 19.000 -0.193 0.000 0.810 125 A HN 0.476 nan 8.150 nan 0.000 0.446 126 L N -1.105 119.815 121.223 -0.505 0.000 2.109 126 L HA -0.085 4.264 4.340 0.014 0.000 0.207 126 L C 3.051 179.640 176.870 -0.467 0.000 1.086 126 L CA 0.827 55.330 54.840 -0.562 0.000 0.760 126 L CB -0.552 40.925 42.059 -0.970 0.000 0.910 126 L HN 0.406 nan 8.230 nan 0.000 0.437 127 A N 0.440 122.926 122.820 -0.556 0.000 1.877 127 A HA -0.250 4.078 4.320 0.014 0.000 0.216 127 A C 2.400 179.954 177.584 -0.050 0.000 1.186 127 A CA 1.953 53.913 52.037 -0.128 0.000 0.620 127 A CB -0.444 18.517 19.000 -0.065 0.000 0.822 127 A HN 0.306 nan 8.150 nan 0.000 0.443 128 K N -0.302 120.036 120.400 -0.103 0.000 2.032 128 K HA -0.132 4.196 4.320 0.014 0.000 0.209 128 K C 2.155 178.754 176.600 -0.001 0.000 1.048 128 K CA 1.373 57.636 56.287 -0.041 0.000 0.927 128 K CB -0.358 32.106 32.500 -0.059 0.000 0.712 128 K HN 0.362 nan 8.250 nan 0.000 0.441 129 A N 1.531 124.339 122.820 -0.021 0.000 1.902 129 A HA -0.174 4.154 4.320 0.014 0.000 0.217 129 A C 2.152 179.802 177.584 0.109 0.000 1.181 129 A CA 1.633 53.692 52.037 0.037 0.000 0.623 129 A CB -0.624 18.382 19.000 0.010 0.000 0.818 129 A HN 0.555 nan 8.150 nan 0.000 0.443 130 I N -0.954 119.670 120.570 0.091 0.000 2.315 130 I HA -0.181 3.997 4.170 0.014 0.000 0.248 130 I C 2.175 178.402 176.117 0.183 0.000 1.117 130 I CA 1.425 62.798 61.300 0.121 0.000 1.404 130 I CB -0.216 37.776 38.000 -0.014 0.000 1.071 130 I HN 0.290 nan 8.210 nan 0.000 0.419 131 E N 1.371 121.645 120.200 0.124 0.000 2.070 131 E HA -0.287 4.071 4.350 0.014 0.000 0.197 131 E C 2.074 178.748 176.600 0.122 0.000 1.004 131 E CA 1.415 57.883 56.400 0.115 0.000 0.805 131 E CB -0.292 29.453 29.700 0.075 0.000 0.744 131 E HN 0.570 nan 8.360 nan 0.000 0.451 132 K N 0.617 121.086 120.400 0.117 0.000 2.160 132 K HA -0.131 4.197 4.320 0.014 0.000 0.206 132 K C 1.217 177.892 176.600 0.124 0.000 1.047 132 K CA 0.613 56.965 56.287 0.108 0.000 0.930 132 K CB -0.253 32.309 32.500 0.104 0.000 0.720 132 K HN 0.078 nan 8.250 nan 0.000 0.450 133 N N 0.728 119.538 118.700 0.183 0.000 2.462 133 N HA 0.034 4.782 4.740 0.014 0.000 0.242 133 N C 0.893 176.474 175.510 0.117 0.000 1.010 133 N CA -0.388 52.759 53.050 0.162 0.000 0.939 133 N CB 1.098 39.738 38.487 0.253 0.000 1.127 133 N HN -0.130 nan 8.380 nan 0.000 0.509 134 V N 2.461 122.407 119.914 0.052 0.000 2.794 134 V HA -0.211 3.918 4.120 0.014 0.000 0.260 134 V C 1.978 178.062 176.094 -0.016 0.000 1.103 134 V CA 0.994 63.315 62.300 0.035 0.000 1.125 134 V CB -0.696 31.136 31.823 0.015 0.000 0.702 134 V HN 0.711 nan 8.190 nan 0.000 0.494 135 L N -1.102 120.031 121.223 -0.150 0.000 2.450 135 L HA 0.026 4.374 4.340 0.014 0.000 0.224 135 L C 1.964 178.614 176.870 -0.367 0.000 1.149 135 L CA 1.903 56.532 54.840 -0.351 0.000 0.816 135 L CB -1.009 40.695 42.059 -0.591 0.000 0.932 135 L HN 0.445 nan 8.230 nan 0.000 0.449 136 F N -1.678 118.327 119.950 0.091 0.000 2.682 136 F HA 0.140 4.673 4.527 0.011 0.000 0.308 136 F C 2.144 177.997 175.800 0.088 0.000 1.093 136 F CA -0.110 57.957 58.000 0.111 0.000 1.244 136 F CB -0.382 38.604 39.000 -0.023 0.000 1.052 136 F HN -0.111 nan 8.300 nan 0.000 0.573 137 S N -0.291 115.566 115.700 0.262 0.000 2.584 137 S HA -0.168 4.311 4.470 0.014 0.000 0.240 137 S C 1.804 176.493 174.600 0.149 0.000 0.975 137 S CA 1.062 59.359 58.200 0.161 0.000 0.949 137 S CB -0.793 62.475 63.200 0.114 0.000 0.761 137 S HN 0.565 nan 8.310 nan 0.000 0.536 138 H N 0.404 119.501 119.070 0.044 0.000 2.563 138 H HA 0.296 4.860 4.556 0.013 0.000 0.264 138 H C 0.468 175.805 175.328 0.015 0.000 0.957 138 H CA -0.295 55.766 56.048 0.021 0.000 1.173 138 H CB -0.565 29.203 29.762 0.009 0.000 1.420 138 H HN 0.300 nan 8.280 nan 0.000 0.551 139 L N 3.105 124.038 121.223 -0.484 0.000 2.439 139 L HA 0.086 4.434 4.340 0.014 0.000 0.269 139 L C 0.379 177.137 176.870 -0.187 0.000 1.179 139 L CA -0.292 54.313 54.840 -0.392 0.000 0.828 139 L CB 0.591 42.444 42.059 -0.344 0.000 1.106 139 L HN 0.288 nan 8.230 nan 0.000 0.467 140 D N -0.590 119.709 120.400 -0.168 0.000 2.478 140 D HA 0.119 4.767 4.640 0.014 0.000 0.263 140 D C 0.291 176.510 176.300 -0.136 0.000 1.153 140 D CA -0.617 53.314 54.000 -0.115 0.000 1.038 140 D CB 0.651 41.394 40.800 -0.094 0.000 1.120 140 D HN 0.347 nan 8.370 nan 0.000 0.564 141 D N -0.681 119.658 120.400 -0.102 0.000 2.117 141 D HA -0.150 4.498 4.640 0.014 0.000 0.197 141 D C 1.409 177.618 176.300 -0.152 0.000 0.987 141 D CA 0.922 54.858 54.000 -0.108 0.000 0.829 141 D CB -0.224 40.541 40.800 -0.059 0.000 0.961 141 D HN 0.352 nan 8.370 nan 0.000 0.460 142 N N 1.177 119.798 118.700 -0.132 0.000 2.069 142 N HA -0.151 4.597 4.740 0.014 0.000 0.191 142 N C 1.709 177.099 175.510 -0.199 0.000 1.031 142 N CA 0.924 53.889 53.050 -0.141 0.000 0.852 142 N CB -0.248 38.173 38.487 -0.110 0.000 1.018 142 N HN 0.467 nan 8.380 nan 0.000 0.423 143 E N 0.675 120.742 120.200 -0.221 0.000 2.072 143 E HA -0.043 4.315 4.350 0.014 0.000 0.191 143 E C 2.139 178.509 176.600 -0.384 0.000 0.985 143 E CA 0.564 56.799 56.400 -0.274 0.000 0.801 143 E CB -0.049 29.488 29.700 -0.271 0.000 0.750 143 E HN 0.277 nan 8.360 nan 0.000 0.452 144 R N 0.517 120.750 120.500 -0.446 0.000 2.091 144 R HA -0.113 4.235 4.340 0.014 0.000 0.238 144 R C 2.620 178.193 176.300 -1.212 0.000 1.136 144 R CA 1.269 56.895 56.100 -0.790 0.000 0.959 144 R CB -0.328 29.607 30.300 -0.607 0.000 0.856 144 R HN 0.032 nan 8.270 nan 0.000 0.437 145 S N 0.617 115.910 115.700 -0.680 0.000 2.359 145 S HA -0.164 4.314 4.470 0.014 0.000 0.224 145 S C 1.277 175.665 174.600 -0.353 0.000 1.035 145 S CA 1.687 59.615 58.200 -0.454 0.000 1.018 145 S CB -0.205 62.873 63.200 -0.203 0.000 0.876 145 S HN 0.261 nan 8.310 nan 0.000 0.448 146 D N 1.036 121.259 120.400 -0.296 0.000 2.178 146 D HA -0.040 4.609 4.640 0.014 0.000 0.202 146 D C 1.948 178.136 176.300 -0.187 0.000 0.974 146 D CA 0.628 54.512 54.000 -0.193 0.000 0.841 146 D CB -0.262 40.438 40.800 -0.167 0.000 0.953 146 D HN 0.351 nan 8.370 nan 0.000 0.478 147 I N 0.533 120.919 120.570 -0.307 0.000 2.142 147 I HA -0.227 3.951 4.170 0.014 0.000 0.240 147 I C 2.420 178.520 176.117 -0.029 0.000 1.078 147 I CA 1.036 62.224 61.300 -0.187 0.000 1.343 147 I CB -1.265 36.577 38.000 -0.264 0.000 1.046 147 I HN 0.041 nan 8.210 nan 0.000 0.405 148 F N 1.235 121.099 119.950 -0.143 0.000 2.120 148 F HA -0.276 4.259 4.527 0.014 0.000 0.300 148 F C 2.400 178.093 175.800 -0.178 0.000 1.095 148 F CA 0.697 58.577 58.000 -0.201 0.000 1.249 148 F CB -0.480 38.393 39.000 -0.212 0.000 0.995 148 F HN 0.174 nan 8.300 nan 0.000 0.480 149 D N 0.671 121.100 120.400 0.049 0.000 2.117 149 D HA -0.129 4.519 4.640 0.014 0.000 0.197 149 D C 2.232 178.559 176.300 0.045 0.000 0.987 149 D CA 1.345 55.357 54.000 0.020 0.000 0.829 149 D CB -0.421 40.377 40.800 -0.003 0.000 0.961 149 D HN 0.251 nan 8.370 nan 0.000 0.460 150 A N 0.436 123.285 122.820 0.049 0.000 2.168 150 A HA 0.007 4.335 4.320 0.014 0.000 0.215 150 A C 1.277 178.952 177.584 0.151 0.000 1.152 150 A CA 0.159 52.259 52.037 0.104 0.000 0.716 150 A CB -0.384 18.669 19.000 0.087 0.000 0.794 150 A HN 0.148 nan 8.150 nan 0.000 0.465 151 M N 0.966 120.611 119.600 0.075 0.000 2.238 151 M HA 0.335 4.823 4.480 0.014 0.000 0.350 151 M C -0.584 175.896 176.300 0.300 0.000 1.321 151 M CA 0.112 55.432 55.300 0.033 0.000 1.097 151 M CB 0.160 32.746 32.600 -0.024 0.000 1.713 151 M HN 0.446 nan 8.290 nan 0.000 0.455 152 F N 2.208 122.407 119.950 0.415 0.000 2.492 152 F HA 0.809 5.345 4.527 0.016 0.000 0.327 152 F C -2.837 173.081 175.800 0.197 0.000 1.079 152 F CA -3.634 54.575 58.000 0.349 0.000 0.967 152 F CB -0.177 38.928 39.000 0.175 0.000 1.169 152 F HN 0.288 nan 8.300 nan 0.000 0.472 153 P HA 0.384 nan 4.420 nan 0.000 0.275 153 P C -1.128 176.115 177.300 -0.096 0.000 1.228 153 P CA -0.358 62.443 63.100 -0.499 0.000 0.786 153 P CB 1.506 32.893 31.700 -0.521 0.000 0.927 154 V N 1.678 121.495 119.914 -0.163 0.000 2.851 154 V HA 0.462 4.590 4.120 0.014 0.000 0.307 154 V C -0.386 175.653 176.094 -0.091 0.000 1.129 154 V CA -0.481 61.808 62.300 -0.018 0.000 0.932 154 V CB 2.223 34.179 31.823 0.222 0.000 1.024 154 V HN 0.411 nan 8.190 nan 0.000 0.426 155 S N 3.199 118.773 115.700 -0.211 0.000 2.513 155 S HA 0.911 5.389 4.470 0.014 0.000 0.299 155 S C -1.248 173.094 174.600 -0.431 0.000 1.087 155 S CA -0.368 57.720 58.200 -0.186 0.000 1.012 155 S CB 1.421 64.524 63.200 -0.162 0.000 1.044 155 S HN 0.489 nan 8.310 nan 0.000 0.485 156 F N 1.773 121.680 119.950 -0.071 0.000 2.599 156 F HA 0.604 5.140 4.527 0.014 0.000 0.311 156 F C 0.052 175.825 175.800 -0.045 0.000 1.076 156 F CA -1.110 56.856 58.000 -0.057 0.000 0.937 156 F CB 1.239 40.199 39.000 -0.067 0.000 1.282 156 F HN 0.485 nan 8.300 nan 0.000 0.460 157 I N 0.445 121.098 120.570 0.138 0.000 2.676 157 I HA 0.864 5.042 4.170 0.014 0.000 0.309 157 I C 0.054 176.218 176.117 0.078 0.000 0.990 157 I CA -1.211 60.132 61.300 0.072 0.000 1.168 157 I CB 1.520 39.538 38.000 0.030 0.000 1.343 157 I HN 0.671 nan 8.210 nan 0.000 0.482 158 A N 3.375 126.222 122.820 0.046 0.000 2.584 158 A HA 0.385 4.713 4.320 0.014 0.000 0.239 158 A C 1.336 178.940 177.584 0.033 0.000 1.043 158 A CA 0.900 52.957 52.037 0.035 0.000 0.756 158 A CB -1.030 17.983 19.000 0.021 0.000 0.963 158 A HN 1.831 nan 8.150 nan 0.000 0.511 159 G N 1.629 110.446 108.800 0.028 0.000 2.345 159 G HA2 -0.202 3.766 3.960 0.014 0.000 0.218 159 G HA3 -0.202 3.766 3.960 0.014 0.000 0.218 159 G C 0.212 175.122 174.900 0.016 0.000 1.058 159 G CA 0.280 45.391 45.100 0.018 0.000 0.632 159 G HN 0.891 nan 8.290 nan 0.000 0.508 160 E N 1.300 121.531 120.200 0.052 0.000 2.436 160 E HA 0.385 4.743 4.350 0.014 0.000 0.262 160 E C -0.198 176.405 176.600 0.005 0.000 1.063 160 E CA 0.749 57.197 56.400 0.080 0.000 0.944 160 E CB 0.385 30.226 29.700 0.235 0.000 0.950 160 E HN 0.192 nan 8.360 nan 0.000 0.444 161 T N 1.937 116.492 114.554 0.002 0.000 2.733 161 T HA 0.151 4.509 4.350 0.014 0.000 0.294 161 T C 1.084 175.710 174.700 -0.123 0.000 0.956 161 T CA -0.582 61.477 62.100 -0.068 0.000 0.987 161 T CB 1.160 70.006 68.868 -0.036 0.000 0.920 161 T HN 0.200 nan 8.240 nan 0.000 0.470 162 V N 3.473 123.192 119.914 -0.325 0.000 2.500 162 V HA 0.169 4.297 4.120 0.014 0.000 0.243 162 V C 0.669 176.698 176.094 -0.109 0.000 1.039 162 V CA 0.821 62.808 62.300 -0.521 0.000 1.053 162 V CB -0.043 31.301 31.823 -0.798 0.000 0.695 162 V HN 0.695 nan 8.190 nan 0.000 0.463 163 I N 0.625 121.172 120.570 -0.039 0.000 2.533 163 I HA 0.491 4.669 4.170 0.014 0.000 0.290 163 I C -0.714 175.428 176.117 0.041 0.000 1.056 163 I CA -0.590 60.757 61.300 0.078 0.000 1.057 163 I CB 1.716 39.820 38.000 0.173 0.000 1.240 163 I HN 0.190 nan 8.210 nan 0.000 0.423 164 Q N 4.755 124.590 119.800 0.059 0.000 2.307 164 Q HA 0.313 4.662 4.340 0.014 0.000 0.262 164 Q C -0.418 175.612 176.000 0.050 0.000 0.961 164 Q CA -0.353 55.474 55.803 0.039 0.000 0.882 164 Q CB 1.527 30.286 28.738 0.035 0.000 1.264 164 Q HN 0.572 nan 8.270 nan 0.000 0.446 165 Q N 2.347 122.171 119.800 0.041 0.000 2.349 165 Q HA 0.235 4.584 4.340 0.014 0.000 0.287 165 Q C 0.451 176.476 176.000 0.040 0.000 1.044 165 Q CA 1.551 57.380 55.803 0.045 0.000 0.918 165 Q CB 0.146 28.908 28.738 0.038 0.000 1.242 165 Q HN 0.998 nan 8.270 nan 0.000 0.405 166 G N 3.228 112.053 108.800 0.043 0.000 2.299 166 G HA2 -0.248 3.720 3.960 0.014 0.000 0.237 166 G HA3 -0.248 3.720 3.960 0.014 0.000 0.237 166 G C -0.309 174.618 174.900 0.044 0.000 1.027 166 G CA 0.165 45.288 45.100 0.038 0.000 0.619 166 G HN 0.699 nan 8.290 nan 0.000 0.513 167 D N 1.078 121.510 120.400 0.053 0.000 2.368 167 D HA 0.465 5.114 4.640 0.014 0.000 0.240 167 D C 1.562 177.902 176.300 0.066 0.000 1.169 167 D CA 0.271 54.307 54.000 0.060 0.000 0.906 167 D CB 0.427 41.269 40.800 0.071 0.000 1.187 167 D HN 0.387 nan 8.370 nan 0.000 0.435 168 E N 0.759 120.998 120.200 0.064 0.000 2.065 168 E HA 0.011 4.370 4.350 0.014 0.000 0.201 168 E C 0.828 177.475 176.600 0.078 0.000 1.016 168 E CA 1.422 57.862 56.400 0.066 0.000 0.818 168 E CB -0.384 29.353 29.700 0.061 0.000 0.749 168 E HN 0.696 nan 8.360 nan 0.000 0.453 169 G N 0.575 109.429 108.800 0.090 0.000 3.396 169 G HA2 -0.196 3.773 3.960 0.014 0.000 0.682 169 G HA3 -0.196 3.773 3.960 0.014 0.000 0.682 169 G C -0.223 174.727 174.900 0.083 0.000 0.924 169 G CA 0.169 45.330 45.100 0.102 0.000 0.770 169 G HN 0.249 nan 8.290 nan 0.000 0.484 170 D N 1.031 121.479 120.400 0.081 0.000 2.434 170 D HA 0.064 4.712 4.640 0.014 0.000 0.288 170 D C 0.919 177.231 176.300 0.020 0.000 1.083 170 D CA 0.316 54.352 54.000 0.059 0.000 0.903 170 D CB 0.298 41.144 40.800 0.078 0.000 1.476 170 D HN 0.415 nan 8.370 nan 0.000 0.502 171 N N 0.229 118.909 118.700 -0.035 0.000 2.495 171 N HA 0.251 4.999 4.740 0.014 0.000 0.280 171 N C -1.093 174.178 175.510 -0.398 0.000 1.168 171 N CA -0.353 52.552 53.050 -0.243 0.000 0.978 171 N CB 1.175 39.371 38.487 -0.486 0.000 1.191 171 N HN 0.102 nan 8.380 nan 0.000 0.497 172 F N 1.354 120.951 119.950 -0.588 0.000 2.469 172 F HA 0.493 5.027 4.527 0.011 0.000 0.332 172 F C -1.319 174.041 175.800 -0.734 0.000 1.103 172 F CA -0.720 56.973 58.000 -0.512 0.000 0.979 172 F CB 0.790 39.619 39.000 -0.286 0.000 1.137 172 F HN 0.317 nan 8.300 nan 0.000 0.463 173 Y N 4.217 123.711 120.300 -1.344 0.000 2.425 173 Y HA 0.608 5.165 4.550 0.012 0.000 0.344 173 Y C -0.844 174.321 175.900 -1.225 0.000 0.969 173 Y CA -1.246 56.139 58.100 -1.191 0.000 1.052 173 Y CB 2.039 39.839 38.460 -1.100 0.000 1.215 173 Y HN 0.384 nan 8.280 nan 0.000 0.451 174 V N 4.973 124.591 119.914 -0.493 0.000 2.417 174 V HA 0.388 4.517 4.120 0.014 0.000 0.291 174 V C -0.088 175.994 176.094 -0.020 0.000 1.024 174 V CA -0.947 61.207 62.300 -0.244 0.000 0.861 174 V CB 1.428 33.180 31.823 -0.117 0.000 0.985 174 V HN 0.572 nan 8.190 nan 0.000 0.436 175 I N 3.629 124.223 120.570 0.039 0.000 2.379 175 I HA 0.167 4.345 4.170 0.014 0.000 0.290 175 I C 1.098 177.268 176.117 0.088 0.000 1.063 175 I CA 0.147 61.499 61.300 0.087 0.000 1.351 175 I CB 0.683 38.754 38.000 0.118 0.000 1.410 175 I HN 0.673 nan 8.210 nan 0.000 0.505 176 D N 4.724 125.177 120.400 0.089 0.000 2.259 176 D HA 0.012 4.660 4.640 0.014 0.000 0.216 176 D C 0.115 176.452 176.300 0.062 0.000 0.961 176 D CA 1.223 55.291 54.000 0.113 0.000 0.878 176 D CB 0.565 41.438 40.800 0.122 0.000 1.009 176 D HN 0.590 nan 8.370 nan 0.000 0.490 177 Q N -1.001 118.819 119.800 0.034 0.000 2.309 177 Q HA 0.557 4.905 4.340 0.014 0.000 0.273 177 Q C -0.473 175.541 176.000 0.024 0.000 1.040 177 Q CA -0.509 55.309 55.803 0.026 0.000 0.834 177 Q CB 2.640 31.387 28.738 0.014 0.000 1.345 177 Q HN 0.243 nan 8.270 nan 0.000 0.414 178 G N 1.524 110.339 108.800 0.025 0.000 2.566 178 G HA2 -0.139 3.829 3.960 0.014 0.000 0.599 178 G HA3 -0.139 3.829 3.960 0.014 0.000 0.599 178 G C -1.370 173.544 174.900 0.024 0.000 1.292 178 G CA -0.574 44.539 45.100 0.022 0.000 0.922 178 G HN 0.649 nan 8.290 nan 0.000 0.514 179 E N -0.728 119.482 120.200 0.017 0.000 2.317 179 E HA 0.674 5.032 4.350 0.014 0.000 0.270 179 E C -0.011 176.584 176.600 -0.007 0.000 0.885 179 E CA -1.104 55.304 56.400 0.014 0.000 0.760 179 E CB 1.014 30.728 29.700 0.024 0.000 1.227 179 E HN 0.538 nan 8.360 nan 0.000 0.434 180 M N 1.664 121.242 119.600 -0.036 0.000 2.762 180 M HA 0.477 4.965 4.480 0.014 0.000 0.306 180 M C -0.848 175.427 176.300 -0.042 0.000 1.223 180 M CA -0.731 54.511 55.300 -0.096 0.000 0.896 180 M CB 1.209 33.648 32.600 -0.269 0.000 1.684 180 M HN 0.414 nan 8.290 nan 0.000 0.491 181 D N 0.958 121.345 120.400 -0.021 0.000 2.649 181 D HA 0.565 5.213 4.640 0.014 0.000 0.249 181 D C -1.260 174.974 176.300 -0.110 0.000 1.112 181 D CA -0.216 53.807 54.000 0.039 0.000 0.850 181 D CB 2.820 43.789 40.800 0.281 0.000 1.399 181 D HN 0.191 nan 8.370 nan 0.000 0.503 182 V N 3.233 122.910 119.914 -0.394 0.000 2.459 182 V HA 0.402 4.531 4.120 0.014 0.000 0.295 182 V C -0.927 174.841 176.094 -0.542 0.000 1.029 182 V CA -0.599 61.490 62.300 -0.351 0.000 0.874 182 V CB 0.959 32.571 31.823 -0.351 0.000 0.985 182 V HN 0.383 nan 8.190 nan 0.000 0.438 183 Y N 2.728 122.940 120.300 -0.147 0.000 2.446 183 Y HA 0.726 5.286 4.550 0.016 0.000 0.345 183 Y C -0.134 175.720 175.900 -0.077 0.000 0.984 183 Y CA -1.125 56.921 58.100 -0.090 0.000 1.058 183 Y CB 2.232 40.685 38.460 -0.012 0.000 1.220 183 Y HN 0.310 nan 8.280 nan 0.000 0.455 184 V N 2.767 122.720 119.914 0.065 0.000 2.443 184 V HA 0.275 4.403 4.120 0.014 0.000 0.293 184 V C -0.563 175.566 176.094 0.058 0.000 1.021 184 V CA -1.493 60.827 62.300 0.033 0.000 0.848 184 V CB 1.111 32.922 31.823 -0.020 0.000 0.998 184 V HN 0.978 nan 8.190 nan 0.000 0.424 185 N N 4.690 123.424 118.700 0.056 0.000 2.738 185 N HA -0.224 4.524 4.740 0.014 0.000 0.249 185 N C 0.598 176.152 175.510 0.074 0.000 1.047 185 N CA 0.689 53.769 53.050 0.050 0.000 0.707 185 N CB -1.095 37.413 38.487 0.036 0.000 0.937 185 N HN 0.944 nan 8.380 nan 0.000 0.545 186 N N -1.181 117.576 118.700 0.096 0.000 2.732 186 N HA -0.230 4.518 4.740 0.014 0.000 0.250 186 N C -1.212 174.433 175.510 0.225 0.000 1.097 186 N CA 1.284 54.401 53.050 0.112 0.000 0.812 186 N CB -0.310 38.204 38.487 0.044 0.000 1.148 186 N HN 0.598 nan 8.380 nan 0.000 0.572 187 E N -0.116 120.225 120.200 0.234 0.000 2.171 187 E HA 0.152 4.510 4.350 0.014 0.000 0.271 187 E C -0.538 176.193 176.600 0.218 0.000 0.916 187 E CA -0.777 55.762 56.400 0.233 0.000 0.774 187 E CB 0.960 30.733 29.700 0.122 0.000 1.128 187 E HN 0.181 nan 8.360 nan 0.000 0.403 188 W N 2.854 124.151 121.300 -0.004 0.000 2.257 188 W HA 0.129 4.795 4.660 0.010 0.000 0.337 188 W C 0.306 176.683 176.519 -0.237 0.000 1.321 188 W CA 0.493 57.603 57.345 -0.393 0.000 1.267 188 W CB 0.603 29.874 29.460 -0.315 0.000 1.187 188 W HN 0.648 nan 8.180 nan 0.000 0.565 189 A N 3.416 125.593 122.820 -1.070 0.000 2.009 189 A HA 0.344 4.672 4.320 0.014 0.000 0.197 189 A C 0.370 177.152 177.584 -1.337 0.000 1.471 189 A CA 1.023 52.544 52.037 -0.860 0.000 0.973 189 A CB 0.325 19.034 19.000 -0.485 0.000 1.020 189 A HN 0.573 nan 8.150 nan 0.000 0.476 190 T N -1.902 111.606 114.554 -1.744 0.000 2.717 190 T HA 0.499 4.857 4.350 0.014 0.000 0.315 190 T C -1.511 172.776 174.700 -0.688 0.000 1.746 190 T CA 0.089 61.452 62.100 -1.229 0.000 1.001 190 T CB 0.991 69.529 68.868 -0.550 0.000 1.673 190 T HN 0.201 nan 8.240 nan 0.000 0.498 191 S N 0.248 115.851 115.700 -0.161 0.000 2.689 191 S HA 0.920 5.398 4.470 0.014 0.000 0.306 191 S C -1.097 173.481 174.600 -0.036 0.000 1.104 191 S CA -0.656 57.553 58.200 0.014 0.000 0.973 191 S CB 1.738 65.066 63.200 0.214 0.000 1.121 191 S HN 0.724 nan 8.310 nan 0.000 0.523 192 V N 0.881 120.780 119.914 -0.026 0.000 2.777 192 V HA 0.731 4.859 4.120 0.014 0.000 0.306 192 V C 0.420 176.528 176.094 0.023 0.000 1.112 192 V CA -0.679 61.620 62.300 -0.002 0.000 0.917 192 V CB 1.514 33.333 31.823 -0.007 0.000 1.018 192 V HN 0.982 nan 8.190 nan 0.000 0.426 193 G N 1.965 110.790 108.800 0.041 0.000 2.753 193 G HA2 0.601 4.569 3.960 0.014 0.000 0.285 193 G HA3 0.601 4.569 3.960 0.014 0.000 0.285 193 G C -0.451 174.481 174.900 0.053 0.000 1.344 193 G CA -0.736 44.389 45.100 0.043 0.000 1.050 193 G HN 0.704 nan 8.290 nan 0.000 0.532 194 E N -0.525 119.702 120.200 0.045 0.000 2.502 194 E HA 0.293 4.651 4.350 0.014 0.000 0.261 194 E C 1.143 177.771 176.600 0.046 0.000 0.974 194 E CA 1.183 57.611 56.400 0.047 0.000 0.936 194 E CB 0.452 30.174 29.700 0.037 0.000 0.926 194 E HN 1.054 nan 8.360 nan 0.000 0.459 195 G N 2.201 111.030 108.800 0.047 0.000 2.217 195 G HA2 -0.252 3.716 3.960 0.014 0.000 0.246 195 G HA3 -0.252 3.716 3.960 0.014 0.000 0.246 195 G C 0.571 175.506 174.900 0.058 0.000 0.990 195 G CA -0.157 44.966 45.100 0.038 0.000 0.627 195 G HN 0.826 nan 8.290 nan 0.000 0.522 196 G N -0.434 108.413 108.800 0.078 0.000 2.543 196 G HA2 0.834 4.802 3.960 0.014 0.000 0.290 196 G HA3 0.834 4.802 3.960 0.014 0.000 0.290 196 G C 0.172 175.148 174.900 0.126 0.000 1.310 196 G CA 0.870 46.036 45.100 0.110 0.000 1.025 196 G HN 1.815 nan 8.290 nan 0.000 0.502 197 S N -1.872 113.937 115.700 0.183 0.000 2.611 197 S HA 0.794 5.272 4.470 0.014 0.000 0.268 197 S C -1.029 173.738 174.600 0.278 0.000 1.156 197 S CA -0.772 57.484 58.200 0.094 0.000 0.817 197 S CB 1.590 64.826 63.200 0.061 0.000 1.122 197 S HN 1.788 nan 8.310 nan 0.000 0.466 198 F N -2.681 117.303 119.950 0.057 0.000 2.773 198 F HA 0.802 5.335 4.527 0.011 0.000 0.314 198 F C 0.618 176.541 175.800 0.205 0.000 1.160 198 F CA -0.285 57.800 58.000 0.142 0.000 0.920 198 F CB 0.696 39.738 39.000 0.071 0.000 1.323 198 F HN 1.634 nan 8.300 nan 0.000 0.457 199 G N 0.737 109.755 108.800 0.364 0.000 2.160 199 G HA2 -0.288 3.680 3.960 0.014 0.000 0.251 199 G HA3 -0.288 3.680 3.960 0.014 0.000 0.251 199 G C 0.711 175.758 174.900 0.245 0.000 1.008 199 G CA 0.562 45.821 45.100 0.264 0.000 0.724 199 G HN 1.184 nan 8.290 nan 0.000 0.514 200 E N 0.069 120.457 120.200 0.313 0.000 2.208 200 E HA -0.056 4.302 4.350 0.014 0.000 0.193 200 E C 2.352 178.878 176.600 -0.123 0.000 0.988 200 E CA 0.882 57.341 56.400 0.099 0.000 0.828 200 E CB -0.383 29.263 29.700 -0.091 0.000 0.763 200 E HN 0.422 nan 8.360 nan 0.000 0.478 201 L N 1.264 122.476 121.223 -0.018 0.000 2.127 201 L HA -0.084 4.264 4.340 0.014 0.000 0.211 201 L C 2.669 179.520 176.870 -0.033 0.000 1.089 201 L CA 1.687 56.532 54.840 0.008 0.000 0.757 201 L CB -1.842 40.326 42.059 0.182 0.000 0.899 201 L HN 0.207 nan 8.230 nan 0.000 0.434 202 A N -0.045 122.779 122.820 0.007 0.000 1.908 202 A HA -0.178 4.150 4.320 0.014 0.000 0.218 202 A C 2.433 179.959 177.584 -0.096 0.000 1.181 202 A CA 1.337 53.379 52.037 0.007 0.000 0.627 202 A CB -0.594 18.428 19.000 0.036 0.000 0.818 202 A HN 0.353 nan 8.150 nan 0.000 0.445 203 L N -0.074 121.028 121.223 -0.201 0.000 1.970 203 L HA -0.225 4.123 4.340 0.014 0.000 0.212 203 L C 2.582 179.229 176.870 -0.372 0.000 1.071 203 L CA 1.391 56.027 54.840 -0.340 0.000 0.751 203 L CB -0.657 41.010 42.059 -0.653 0.000 0.889 203 L HN 0.386 nan 8.230 nan 0.000 0.432 204 I N -0.893 119.331 120.570 -0.577 0.000 2.127 204 I HA -0.209 3.969 4.170 0.014 0.000 0.241 204 I C 0.740 176.477 176.117 -0.633 0.000 1.075 204 I CA 1.518 62.378 61.300 -0.734 0.000 1.334 204 I CB -1.539 35.661 38.000 -1.334 0.000 1.040 204 I HN 0.128 nan 8.210 nan 0.000 0.405 205 Y N -0.844 119.436 120.300 -0.032 0.000 2.545 205 Y HA 0.702 5.260 4.550 0.013 0.000 0.348 205 Y C 1.103 177.003 175.900 -0.001 0.000 1.002 205 Y CA -1.314 56.780 58.100 -0.009 0.000 1.039 205 Y CB 0.777 39.228 38.460 -0.015 0.000 1.271 205 Y HN -0.082 nan 8.280 nan 0.000 0.467 206 G N 0.495 109.396 108.800 0.169 0.000 3.186 206 G HA2 0.055 4.023 3.960 0.014 0.000 0.214 206 G HA3 0.055 4.023 3.960 0.014 0.000 0.214 206 G C 0.157 175.129 174.900 0.119 0.000 1.222 206 G CA -0.022 45.146 45.100 0.112 0.000 0.921 206 G HN 0.774 nan 8.290 nan 0.000 0.504 207 T N -0.147 114.511 114.554 0.173 0.000 2.933 207 T HA 0.228 4.587 4.350 0.014 0.000 0.306 207 T C -2.373 172.384 174.700 0.096 0.000 1.045 207 T CA -1.162 61.010 62.100 0.120 0.000 1.143 207 T CB 1.177 70.127 68.868 0.136 0.000 1.003 207 T HN -0.044 nan 8.240 nan 0.000 0.540 208 P HA 0.097 nan 4.420 nan 0.000 0.267 208 P C 0.271 177.615 177.300 0.073 0.000 1.200 208 P CA -0.417 62.721 63.100 0.064 0.000 0.772 208 P CB 0.423 32.150 31.700 0.046 0.000 0.855 209 R N 2.273 122.822 120.500 0.082 0.000 2.502 209 R HA 0.092 4.440 4.340 0.014 0.000 0.292 209 R C 0.898 177.241 176.300 0.071 0.000 0.998 209 R CA 0.134 56.290 56.100 0.093 0.000 1.056 209 R CB -0.196 30.167 30.300 0.106 0.000 0.939 209 R HN 0.497 nan 8.270 nan 0.000 0.411 210 A N 1.674 124.536 122.820 0.070 0.000 2.251 210 A HA 0.349 4.677 4.320 0.014 0.000 0.209 210 A C 0.535 178.142 177.584 0.038 0.000 1.187 210 A CA 0.842 52.906 52.037 0.046 0.000 0.823 210 A CB 0.179 19.202 19.000 0.040 0.000 0.846 210 A HN 0.813 nan 8.150 nan 0.000 0.486 211 A N -2.292 120.558 122.820 0.050 0.000 2.566 211 A HA 0.617 4.946 4.320 0.014 0.000 0.290 211 A C -0.578 177.035 177.584 0.049 0.000 1.071 211 A CA -0.363 51.697 52.037 0.039 0.000 0.658 211 A CB 0.102 19.108 19.000 0.011 0.000 1.285 211 A HN 0.068 nan 8.150 nan 0.000 0.427 212 T N 1.073 115.661 114.554 0.056 0.000 2.771 212 T HA 0.571 4.929 4.350 0.014 0.000 0.281 212 T C -0.714 174.013 174.700 0.045 0.000 0.982 212 T CA -0.192 61.936 62.100 0.047 0.000 0.978 212 T CB 0.885 69.773 68.868 0.035 0.000 0.930 212 T HN 0.717 nan 8.240 nan 0.000 0.447 213 V N 4.909 124.791 119.914 -0.053 0.000 2.495 213 V HA 0.558 4.687 4.120 0.014 0.000 0.298 213 V C -0.075 175.904 176.094 -0.192 0.000 1.031 213 V CA -0.847 61.334 62.300 -0.198 0.000 0.871 213 V CB 1.769 33.261 31.823 -0.552 0.000 0.988 213 V HN 0.764 nan 8.190 nan 0.000 0.432 214 K N 2.242 122.569 120.400 -0.122 0.000 2.378 214 K HA 0.881 5.209 4.320 0.014 0.000 0.244 214 K C -0.667 175.862 176.600 -0.119 0.000 1.039 214 K CA -0.826 55.394 56.287 -0.112 0.000 0.863 214 K CB 2.277 34.771 32.500 -0.011 0.000 1.326 214 K HN 0.720 nan 8.250 nan 0.000 0.460 215 A N 1.179 123.943 122.820 -0.093 0.000 2.289 215 A HA 0.185 4.514 4.320 0.014 0.000 0.298 215 A C 0.631 178.219 177.584 0.007 0.000 1.208 215 A CA -0.168 51.839 52.037 -0.050 0.000 0.845 215 A CB 0.662 19.659 19.000 -0.005 0.000 1.125 215 A HN 0.855 nan 8.150 nan 0.000 0.517 216 K N 1.313 121.723 120.400 0.016 0.000 2.099 216 K HA 0.017 4.345 4.320 0.014 0.000 0.203 216 K C 0.874 177.488 176.600 0.023 0.000 1.047 216 K CA 1.635 57.943 56.287 0.035 0.000 0.963 216 K CB 0.083 32.608 32.500 0.041 0.000 0.759 216 K HN 0.844 nan 8.250 nan 0.000 0.451 217 T N -1.044 113.521 114.554 0.019 0.000 2.905 217 T HA 0.351 4.709 4.350 0.014 0.000 0.283 217 T C -0.262 174.452 174.700 0.024 0.000 1.031 217 T CA -1.118 60.993 62.100 0.018 0.000 1.002 217 T CB 1.035 69.912 68.868 0.015 0.000 1.200 217 T HN -0.042 nan 8.240 nan 0.000 0.560 218 N N 0.771 119.486 118.700 0.024 0.000 2.492 218 N HA 0.406 5.154 4.740 0.014 0.000 0.260 218 N C -0.154 175.377 175.510 0.034 0.000 1.215 218 N CA -0.227 52.843 53.050 0.034 0.000 0.923 218 N CB 0.932 39.431 38.487 0.020 0.000 1.092 218 N HN 0.769 nan 8.380 nan 0.000 0.448 219 V N -1.296 118.652 119.914 0.057 0.000 2.876 219 V HA 0.601 4.729 4.120 0.014 0.000 0.312 219 V C -0.415 175.706 176.094 0.045 0.000 1.085 219 V CA -1.001 61.327 62.300 0.047 0.000 0.945 219 V CB 2.337 34.184 31.823 0.041 0.000 1.017 219 V HN 0.387 nan 8.190 nan 0.000 0.428 220 K N 3.495 123.894 120.400 -0.001 0.000 2.292 220 K HA 0.809 5.137 4.320 0.014 0.000 0.257 220 K C -1.453 175.089 176.600 -0.097 0.000 0.940 220 K CA -0.549 55.695 56.287 -0.072 0.000 0.811 220 K CB 2.194 34.628 32.500 -0.109 0.000 1.120 220 K HN 0.686 nan 8.250 nan 0.000 0.428 221 L N 1.203 122.335 121.223 -0.152 0.000 2.327 221 L HA 0.579 4.927 4.340 0.014 0.000 0.258 221 L C -1.210 175.500 176.870 -0.267 0.000 1.024 221 L CA -1.095 53.673 54.840 -0.121 0.000 0.825 221 L CB 1.752 43.792 42.059 -0.032 0.000 1.386 221 L HN 0.550 nan 8.230 nan 0.000 0.417 222 W N 0.188 121.464 121.300 -0.040 0.000 2.471 222 W HA 0.684 5.351 4.660 0.012 0.000 0.318 222 W C 0.199 176.578 176.519 -0.233 0.000 1.034 222 W CA -0.468 56.800 57.345 -0.128 0.000 1.224 222 W CB 2.206 31.578 29.460 -0.147 0.000 1.335 222 W HN 0.473 nan 8.180 nan 0.000 0.452 223 G N 2.994 111.651 108.800 -0.239 0.000 2.498 223 G HA2 0.819 4.787 3.960 0.014 0.000 0.312 223 G HA3 0.819 4.787 3.960 0.014 0.000 0.312 223 G C -1.976 172.335 174.900 -0.980 0.000 1.230 223 G CA -0.863 43.883 45.100 -0.589 0.000 0.968 223 G HN 0.510 nan 8.290 nan 0.000 0.481 224 I N 0.785 121.051 120.570 -0.507 0.000 2.656 224 I HA 0.314 4.492 4.170 0.014 0.000 0.292 224 I C -1.088 175.044 176.117 0.025 0.000 1.144 224 I CA -1.078 60.118 61.300 -0.172 0.000 1.038 224 I CB 2.240 40.246 38.000 0.010 0.000 1.244 224 I HN 0.674 nan 8.210 nan 0.000 0.420 225 D N 6.719 127.247 120.400 0.213 0.000 2.312 225 D HA 0.145 4.793 4.640 0.014 0.000 0.248 225 D C 0.695 177.077 176.300 0.137 0.000 1.086 225 D CA -0.583 53.522 54.000 0.175 0.000 0.948 225 D CB 1.675 42.606 40.800 0.219 0.000 1.162 225 D HN 0.637 nan 8.370 nan 0.000 0.446 226 R N 0.666 121.223 120.500 0.095 0.000 2.096 226 R HA -0.208 4.141 4.340 0.014 0.000 0.240 226 R C 1.261 177.650 176.300 0.148 0.000 1.139 226 R CA 1.693 57.854 56.100 0.101 0.000 0.952 226 R CB -0.217 30.120 30.300 0.062 0.000 0.854 226 R HN 0.525 nan 8.270 nan 0.000 0.436 227 D N -0.166 120.302 120.400 0.114 0.000 2.127 227 D HA -0.147 4.501 4.640 0.014 0.000 0.190 227 D C 1.920 178.279 176.300 0.099 0.000 1.000 227 D CA 2.010 56.067 54.000 0.095 0.000 0.839 227 D CB -0.181 40.665 40.800 0.076 0.000 0.955 227 D HN 0.232 nan 8.370 nan 0.000 0.446 228 S N -0.473 115.299 115.700 0.119 0.000 2.382 228 S HA -0.198 4.280 4.470 0.014 0.000 0.228 228 S C 1.857 176.511 174.600 0.090 0.000 1.027 228 S CA 0.803 59.063 58.200 0.101 0.000 0.991 228 S CB -0.507 62.772 63.200 0.132 0.000 0.823 228 S HN 0.386 nan 8.310 nan 0.000 0.469 229 Y N 2.392 122.698 120.300 0.010 0.000 2.145 229 Y HA -0.154 4.403 4.550 0.013 0.000 0.286 229 Y C 2.617 178.509 175.900 -0.014 0.000 1.145 229 Y CA 1.895 59.987 58.100 -0.013 0.000 1.148 229 Y CB -0.207 38.248 38.460 -0.009 0.000 0.981 229 Y HN 0.062 nan 8.280 nan 0.000 0.507 230 R N 0.257 120.818 120.500 0.101 0.000 2.073 230 R HA -0.155 4.194 4.340 0.014 0.000 0.234 230 R C 2.413 178.677 176.300 -0.060 0.000 1.134 230 R CA 1.677 57.786 56.100 0.015 0.000 0.952 230 R CB -0.229 30.120 30.300 0.081 0.000 0.850 230 R HN 0.304 nan 8.270 nan 0.000 0.433 231 R N 0.174 120.656 120.500 -0.030 0.000 2.083 231 R HA -0.122 4.226 4.340 0.014 0.000 0.237 231 R C 2.377 178.625 176.300 -0.087 0.000 1.137 231 R CA 1.915 57.990 56.100 -0.041 0.000 0.951 231 R CB -0.462 29.829 30.300 -0.015 0.000 0.851 231 R HN 0.311 nan 8.270 nan 0.000 0.434 232 I N 0.625 121.118 120.570 -0.127 0.000 2.335 232 I HA -0.281 3.897 4.170 0.014 0.000 0.251 232 I C 1.997 177.985 176.117 -0.216 0.000 1.129 232 I CA 0.991 62.187 61.300 -0.173 0.000 1.402 232 I CB -0.120 37.752 38.000 -0.215 0.000 1.069 232 I HN 0.108 nan 8.210 nan 0.000 0.424 233 L N -0.334 120.724 121.223 -0.275 0.000 2.109 233 L HA -0.141 4.207 4.340 0.014 0.000 0.207 233 L C 2.473 179.265 176.870 -0.130 0.000 1.086 233 L CA 1.646 56.340 54.840 -0.243 0.000 0.760 233 L CB -0.402 41.490 42.059 -0.277 0.000 0.910 233 L HN 0.175 nan 8.230 nan 0.000 0.437 234 M N -1.029 118.512 119.600 -0.099 0.000 2.108 234 M HA -0.070 4.418 4.480 0.014 0.000 0.261 234 M C 1.434 177.697 176.300 -0.061 0.000 1.066 234 M CA 1.186 56.450 55.300 -0.060 0.000 1.107 234 M CB -1.089 31.485 32.600 -0.043 0.000 1.356 234 M HN 0.339 nan 8.290 nan 0.000 0.406 235 G N 0.000 108.756 108.800 -0.074 0.000 5.446 235 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 235 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 235 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 235 G HN 0.000 nan 8.290 nan 0.000 0.925