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 456c_1_B DATA FIRST_RESID 111 DATA SEQUENCE LKWSKMNLTY RIVNYTPDMT HSEVEKAFKK AFKVWSDVTP LNFTRLHDGI DATA SEQUENCE ADIMISFGIK EHGDFYPFDG PSGLLAHAFP PGPNYGGDAH FDDDETWTSS DATA SEQUENCE SKGYNLFLVA AHEFGHSLGL DHSKDPGALM FPIYTYTGKS HFMLPDDDVQ DATA SEQUENCE GIQSLYGPG 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 111 L HA 0.000 nan 4.340 nan 0.000 0.249 111 L C 0.000 176.765 176.870 -0.175 0.000 1.165 111 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 111 L CB 0.000 41.988 42.059 -0.119 0.000 0.961 112 K N -0.270 120.011 120.400 -0.199 0.000 2.491 112 K HA 0.199 nan 4.320 nan 0.000 0.275 112 K C -1.991 174.517 176.600 -0.153 0.000 0.982 112 K CA -1.122 55.041 56.287 -0.207 0.000 0.794 112 K CB 1.137 33.434 32.500 -0.339 0.000 1.488 112 K HN -0.215 7.932 8.250 -0.172 0.000 0.360 113 W N 0.358 121.838 121.300 0.300 0.000 2.287 113 W HA 0.055 nan 4.660 nan 0.000 0.313 113 W C 0.709 177.348 176.519 0.200 0.000 1.267 113 W CA 0.200 57.694 57.345 0.248 0.000 1.201 113 W CB 0.427 30.025 29.460 0.230 0.000 1.196 113 W HN 0.041 8.630 8.180 0.682 0.000 0.536 114 S N 2.728 118.637 115.700 0.348 0.000 2.395 114 S HA -0.172 nan 4.470 nan 0.000 0.225 114 S C -0.419 174.303 174.600 0.204 0.000 1.027 114 S CA 2.133 60.457 58.200 0.207 0.000 0.965 114 S CB 0.279 63.563 63.200 0.140 0.000 0.812 114 S HN 0.302 8.836 8.310 0.374 0.000 0.482 115 K N -0.837 119.702 120.400 0.231 0.000 2.201 115 K HA 0.110 nan 4.320 nan 0.000 0.278 115 K C -0.671 175.955 176.600 0.044 0.000 1.027 115 K CA -0.329 56.019 56.287 0.102 0.000 0.909 115 K CB 0.758 33.282 32.500 0.040 0.000 1.062 115 K HN -0.529 7.906 8.250 0.339 0.018 0.465 116 M N 0.622 120.210 119.600 -0.019 0.000 2.349 116 M HA -0.154 nan 4.480 nan 0.000 0.266 116 M C 0.191 176.323 176.300 -0.279 0.000 1.076 116 M CA 0.256 55.489 55.300 -0.112 0.000 1.126 116 M CB 0.078 32.642 32.600 -0.060 0.000 1.392 116 M HN 0.595 8.885 8.290 -0.001 0.000 0.440 117 N N -0.226 118.334 118.700 -0.234 0.000 2.469 117 N HA 0.139 nan 4.740 nan 0.000 0.239 117 N C -1.409 173.891 175.510 -0.350 0.000 1.053 117 N CA 0.048 52.924 53.050 -0.290 0.000 0.937 117 N CB 0.592 38.971 38.487 -0.180 0.000 1.163 117 N HN -0.481 7.778 8.380 -0.150 0.031 0.509 118 L N 5.465 126.386 121.223 -0.504 0.000 2.400 118 L HA 0.485 nan 4.340 nan 0.000 0.264 118 L C -1.266 175.421 176.870 -0.305 0.000 1.061 118 L CA -1.905 52.639 54.840 -0.493 0.000 0.799 118 L CB 2.573 44.265 42.059 -0.610 0.000 1.240 118 L HN 0.763 8.504 8.230 -0.656 0.096 0.461 119 T N 0.708 115.107 114.554 -0.259 0.000 2.952 119 T HA 0.641 nan 4.350 nan 0.000 0.305 119 T C -2.019 172.602 174.700 -0.132 0.000 1.064 119 T CA -0.564 61.424 62.100 -0.187 0.000 1.008 119 T CB 1.871 70.630 68.868 -0.181 0.000 1.078 119 T HN -0.500 7.666 8.240 -0.328 -0.123 0.459 120 Y N 2.812 122.940 120.300 -0.288 0.000 2.570 120 Y HA 0.979 nan 4.550 nan 0.000 0.345 120 Y C -3.163 172.638 175.900 -0.165 0.000 1.014 120 Y CA -3.172 54.780 58.100 -0.247 0.000 1.063 120 Y CB 3.621 41.861 38.460 -0.367 0.000 1.272 120 Y HN 0.693 8.731 8.280 -0.402 0.000 0.477 121 R N 1.025 121.494 120.500 -0.051 0.000 2.538 121 R HA 0.465 nan 4.340 nan 0.000 0.292 121 R C -1.950 174.333 176.300 -0.027 0.000 1.008 121 R CA -1.489 54.542 56.100 -0.115 0.000 0.896 121 R CB 4.147 34.402 30.300 -0.076 0.000 1.187 121 R HN 0.369 8.681 8.270 0.069 0.000 0.440 122 I N 7.926 128.467 120.570 -0.048 0.000 2.311 122 I HA -0.031 nan 4.170 nan 0.000 0.297 122 I C 0.137 176.214 176.117 -0.067 0.000 1.131 122 I CA 0.659 61.902 61.300 -0.095 0.000 1.289 122 I CB -1.348 36.584 38.000 -0.114 0.000 1.446 122 I HN 0.612 8.765 8.210 -0.095 0.000 0.524 123 V N 7.412 127.310 119.914 -0.027 0.000 2.255 123 V HA -0.326 nan 4.120 nan 0.000 0.247 123 V C 0.037 176.182 176.094 0.085 0.000 1.051 123 V CA 2.922 65.245 62.300 0.038 0.000 1.018 123 V CB -0.386 31.468 31.823 0.052 0.000 0.641 123 V HN 0.735 8.903 8.190 -0.036 0.000 0.445 124 N N -2.943 115.797 118.700 0.067 0.000 3.157 124 N HA 0.054 nan 4.740 nan 0.000 0.291 124 N C -2.080 173.452 175.510 0.036 0.000 1.515 124 N CA -1.147 52.006 53.050 0.170 0.000 0.807 124 N CB 1.638 40.248 38.487 0.204 0.000 1.672 124 N HN -0.702 7.699 8.380 0.035 0.000 0.592 125 Y N -5.946 114.390 120.300 0.059 0.000 2.602 125 Y HA 0.100 nan 4.550 nan 0.000 0.342 125 Y C -0.344 175.264 175.900 -0.486 0.000 1.029 125 Y CA -0.738 57.227 58.100 -0.224 0.000 1.080 125 Y CB 2.794 41.006 38.460 -0.413 0.000 1.284 125 Y HN -0.033 8.437 8.280 0.316 0.000 0.485 126 T N 1.785 115.879 114.554 -0.768 0.000 2.882 126 T HA 0.427 nan 4.350 nan 0.000 0.287 126 T C 0.002 174.549 174.700 -0.255 0.000 0.992 126 T CA -4.361 57.355 62.100 -0.640 0.000 1.076 126 T CB 0.126 68.473 68.868 -0.870 0.000 0.961 126 T HN 0.193 7.924 8.240 -0.848 0.000 0.490 127 P HA 0.122 nan 4.420 nan 0.000 0.233 127 P C -0.797 176.473 177.300 -0.051 0.000 1.167 127 P CA 1.315 64.379 63.100 -0.060 0.000 0.770 127 P CB 0.100 31.788 31.700 -0.021 0.000 0.837 128 D N -0.867 119.501 120.400 -0.052 0.000 2.183 128 D HA -0.051 nan 4.640 nan 0.000 0.203 128 D C -0.438 175.844 176.300 -0.031 0.000 0.969 128 D CA 1.820 55.805 54.000 -0.026 0.000 0.842 128 D CB 0.547 41.360 40.800 0.022 0.000 0.957 128 D HN -0.395 7.880 8.370 -0.066 0.056 0.484 129 M N -3.234 116.330 119.600 -0.059 0.000 2.644 129 M HA 0.231 nan 4.480 nan 0.000 0.304 129 M C -0.192 176.076 176.300 -0.054 0.000 1.215 129 M CA -1.026 54.245 55.300 -0.048 0.000 0.871 129 M CB 4.516 37.082 32.600 -0.056 0.000 1.740 129 M HN -0.827 7.402 8.290 -0.102 0.000 0.464 130 T N -2.040 112.503 114.554 -0.018 0.000 2.754 130 T HA 0.230 nan 4.350 nan 0.000 0.286 130 T C 0.883 175.586 174.700 0.006 0.000 0.997 130 T CA -0.652 61.457 62.100 0.015 0.000 0.982 130 T CB 0.929 69.820 68.868 0.038 0.000 1.027 130 T HN 0.275 8.850 8.240 -0.010 -0.341 0.529 131 H N 0.549 119.551 119.070 -0.114 0.000 2.353 131 H HA -0.172 nan 4.556 nan 0.000 0.300 131 H C 2.717 178.085 175.328 0.066 0.000 1.090 131 H CA 3.885 59.839 56.048 -0.157 0.000 1.327 131 H CB -0.326 29.203 29.762 -0.389 0.000 1.383 131 H HN 0.460 8.885 8.280 0.242 0.000 0.508 132 S N -0.338 115.450 115.700 0.147 0.000 2.356 132 S HA -0.374 nan 4.470 nan 0.000 0.223 132 S C 2.262 176.913 174.600 0.086 0.000 1.032 132 S CA 3.671 61.940 58.200 0.115 0.000 1.005 132 S CB -0.373 62.869 63.200 0.070 0.000 0.867 132 S HN 0.141 8.525 8.310 0.124 0.000 0.449 133 E N 1.493 121.722 120.200 0.049 0.000 2.097 133 E HA -0.349 nan 4.350 nan 0.000 0.196 133 E C 2.641 179.221 176.600 -0.033 0.000 1.000 133 E CA 3.226 59.629 56.400 0.005 0.000 0.804 133 E CB -0.047 29.648 29.700 -0.008 0.000 0.740 133 E HN -0.482 7.906 8.360 0.048 0.000 0.454 134 V N -0.851 119.064 119.914 0.003 0.000 2.488 134 V HA -0.310 nan 4.120 nan 0.000 0.246 134 V C 1.955 178.035 176.094 -0.022 0.000 1.046 134 V CA 4.016 66.256 62.300 -0.100 0.000 1.053 134 V CB -0.797 31.068 31.823 0.071 0.000 0.679 134 V HN -0.212 7.925 8.190 0.069 0.094 0.458 135 E N -0.364 119.962 120.200 0.210 0.000 2.106 135 E HA -0.351 nan 4.350 nan 0.000 0.192 135 E C 2.707 179.431 176.600 0.206 0.000 0.984 135 E CA 3.484 60.062 56.400 0.297 0.000 0.806 135 E CB -0.349 29.531 29.700 0.299 0.000 0.750 135 E HN 0.147 8.572 8.360 0.239 0.079 0.458 136 K N -1.412 119.045 120.400 0.095 0.000 2.057 136 K HA -0.210 nan 4.320 nan 0.000 0.206 136 K C 2.233 178.825 176.600 -0.014 0.000 1.050 136 K CA 2.442 58.755 56.287 0.042 0.000 0.935 136 K CB -0.487 32.013 32.500 0.001 0.000 0.715 136 K HN 0.312 8.592 8.250 0.080 0.018 0.439 137 A N 0.063 122.824 122.820 -0.098 0.000 1.865 137 A HA -0.230 nan 4.320 nan 0.000 0.217 137 A C 2.577 180.126 177.584 -0.058 0.000 1.191 137 A CA 3.127 55.069 52.037 -0.158 0.000 0.623 137 A CB -0.836 17.936 19.000 -0.381 0.000 0.826 137 A HN -0.470 7.611 8.150 -0.115 0.000 0.444 138 F N -2.737 117.272 119.950 0.099 0.000 2.146 138 F HA -0.273 nan 4.527 nan 0.000 0.298 138 F C 2.169 178.094 175.800 0.209 0.000 1.096 138 F CA 2.539 60.633 58.000 0.156 0.000 1.275 138 F CB -0.790 38.323 39.000 0.188 0.000 1.008 138 F HN -0.268 7.882 8.300 -0.250 0.000 0.480 139 K N -0.606 120.030 120.400 0.392 0.000 2.097 139 K HA -0.351 nan 4.320 nan 0.000 0.206 139 K C 2.578 179.321 176.600 0.237 0.000 1.049 139 K CA 2.696 59.188 56.287 0.341 0.000 0.933 139 K CB -0.377 32.295 32.500 0.286 0.000 0.717 139 K HN -0.131 8.338 8.250 0.366 0.000 0.442 140 K N -1.089 119.380 120.400 0.115 0.000 2.103 140 K HA -0.214 nan 4.320 nan 0.000 0.204 140 K C 2.043 178.737 176.600 0.157 0.000 1.052 140 K CA 2.120 58.388 56.287 -0.032 0.000 0.945 140 K CB -0.501 31.749 32.500 -0.417 0.000 0.722 140 K HN -0.074 8.221 8.250 0.093 0.010 0.443 141 A N -1.097 121.912 122.820 0.314 0.000 1.933 141 A HA -0.188 nan 4.320 nan 0.000 0.218 141 A C 2.529 180.275 177.584 0.271 0.000 1.175 141 A CA 2.858 55.111 52.037 0.360 0.000 0.628 141 A CB -0.772 18.360 19.000 0.220 0.000 0.814 141 A HN -0.212 7.912 8.150 0.278 0.192 0.444 142 F N -2.866 117.203 119.950 0.199 0.000 2.293 142 F HA -0.222 nan 4.527 nan 0.000 0.297 142 F C 1.575 177.424 175.800 0.082 0.000 1.089 142 F CA 2.999 60.893 58.000 -0.177 0.000 1.377 142 F CB -0.121 38.412 39.000 -0.778 0.000 1.051 142 F HN -0.054 8.412 8.300 0.278 0.000 0.511 143 K N 1.187 121.779 120.400 0.320 0.000 2.147 143 K HA -0.331 nan 4.320 nan 0.000 0.205 143 K C 2.349 179.080 176.600 0.218 0.000 1.049 143 K CA 3.584 60.033 56.287 0.270 0.000 0.936 143 K CB -0.348 32.262 32.500 0.185 0.000 0.722 143 K HN -0.408 7.925 8.250 0.299 0.096 0.446 144 V N -1.569 118.437 119.914 0.153 0.000 2.287 144 V HA -0.352 nan 4.120 nan 0.000 0.248 144 V C 1.817 177.822 176.094 -0.149 0.000 1.053 144 V CA 4.269 66.551 62.300 -0.030 0.000 1.027 144 V CB -0.687 31.007 31.823 -0.215 0.000 0.646 144 V HN -0.478 7.696 8.190 0.193 0.133 0.447 145 W N -3.273 118.203 121.300 0.294 0.000 2.481 145 W HA -0.164 nan 4.660 nan 0.000 0.293 145 W C 2.524 179.241 176.519 0.330 0.000 1.201 145 W CA 2.179 59.708 57.345 0.307 0.000 1.328 145 W CB 0.261 29.921 29.460 0.333 0.000 1.112 145 W HN -0.904 7.357 8.180 0.134 0.000 0.546 146 S N -0.156 115.926 115.700 0.636 0.000 2.399 146 S HA -0.357 nan 4.470 nan 0.000 0.231 146 S C 2.567 177.320 174.600 0.256 0.000 1.022 146 S CA 3.011 61.475 58.200 0.441 0.000 0.983 146 S CB -0.568 62.924 63.200 0.487 0.000 0.803 146 S HN 0.242 8.975 8.310 0.706 0.000 0.480 147 D N 2.432 122.968 120.400 0.227 0.000 2.218 147 D HA -0.125 nan 4.640 nan 0.000 0.204 147 D C 1.025 177.403 176.300 0.130 0.000 0.976 147 D CA 2.851 56.939 54.000 0.147 0.000 0.853 147 D CB 0.314 41.182 40.800 0.114 0.000 0.939 147 D HN -0.156 8.355 8.370 0.254 0.011 0.481 148 V N -7.215 112.799 119.914 0.165 0.000 3.121 148 V HA 0.417 nan 4.120 nan 0.000 0.344 148 V C -1.025 175.184 176.094 0.192 0.000 1.390 148 V CA -0.955 61.439 62.300 0.156 0.000 1.177 148 V CB -0.321 31.586 31.823 0.139 0.000 1.163 148 V HN -0.473 7.708 8.190 0.212 0.136 0.484 149 T N -2.133 112.534 114.554 0.188 0.000 2.648 149 T HA 0.470 nan 4.350 nan 0.000 0.304 149 T C -2.882 171.883 174.700 0.108 0.000 1.312 149 T CA -1.394 60.812 62.100 0.177 0.000 1.023 149 T CB 0.582 69.583 68.868 0.222 0.000 1.612 149 T HN -0.420 7.926 8.240 0.176 0.000 0.487 150 P HA 0.318 nan 4.420 nan 0.000 0.267 150 P C -1.602 175.650 177.300 -0.080 0.000 1.289 150 P CA -0.975 62.137 63.100 0.020 0.000 0.866 150 P CB 0.404 32.132 31.700 0.046 0.000 1.309 151 L N -0.382 120.750 121.223 -0.151 0.000 2.490 151 L HA -0.071 nan 4.340 nan 0.000 0.274 151 L C -0.287 176.261 176.870 -0.537 0.000 1.201 151 L CA 0.574 55.153 54.840 -0.437 0.000 0.869 151 L CB -0.054 41.672 42.059 -0.554 0.000 1.123 151 L HN -0.758 7.360 8.230 -0.060 0.076 0.484 152 N N 2.590 120.858 118.700 -0.721 0.000 2.269 152 N HA 0.255 nan 4.740 nan 0.000 0.304 152 N C -1.984 173.038 175.510 -0.813 0.000 1.072 152 N CA -0.412 52.316 53.050 -0.537 0.000 0.802 152 N CB 3.484 41.805 38.487 -0.276 0.000 1.348 152 N HN 0.432 8.371 8.380 -0.735 0.000 0.484 153 F N 0.340 120.204 119.950 -0.143 0.000 2.499 153 F HA 0.420 nan 4.527 nan 0.000 0.333 153 F C -0.680 175.046 175.800 -0.122 0.000 1.138 153 F CA -1.142 56.710 58.000 -0.247 0.000 0.945 153 F CB 2.000 40.686 39.000 -0.524 0.000 1.181 153 F HN 0.178 8.461 8.300 -0.028 0.000 0.435 154 T N 6.941 121.475 114.554 -0.034 0.000 2.758 154 T HA 0.285 nan 4.350 nan 0.000 0.285 154 T C -1.158 173.325 174.700 -0.361 0.000 0.981 154 T CA -0.758 61.271 62.100 -0.119 0.000 0.965 154 T CB 1.283 70.077 68.868 -0.123 0.000 0.927 154 T HN 0.534 8.718 8.240 -0.093 0.000 0.448 155 R N 7.176 127.364 120.500 -0.519 0.000 2.401 155 R HA 0.228 nan 4.340 nan 0.000 0.299 155 R C -1.068 174.967 176.300 -0.441 0.000 1.064 155 R CA 0.733 56.277 56.100 -0.926 0.000 1.000 155 R CB 0.571 30.469 30.300 -0.670 0.000 0.973 155 R HN 0.373 8.482 8.270 -0.268 0.000 0.438 156 L N 6.926 127.893 121.223 -0.427 0.000 2.313 156 L HA 0.306 nan 4.340 nan 0.000 0.283 156 L C -1.049 175.738 176.870 -0.138 0.000 1.013 156 L CA -1.268 53.463 54.840 -0.183 0.000 0.816 156 L CB 1.763 43.729 42.059 -0.155 0.000 1.236 156 L HN 0.802 8.570 8.230 -0.593 0.106 0.419 157 H N 2.581 121.604 119.070 -0.078 0.000 2.372 157 H HA -0.096 nan 4.556 nan 0.000 0.301 157 H C -0.551 174.774 175.328 -0.005 0.000 1.065 157 H CA 2.740 58.776 56.048 -0.020 0.000 1.364 157 H CB 0.748 30.508 29.762 -0.003 0.000 1.406 157 H HN 0.384 8.783 8.280 0.199 0.000 0.521 158 D N -2.897 117.565 120.400 0.105 0.000 2.490 158 D HA 0.156 nan 4.640 nan 0.000 0.232 158 D C 0.059 176.370 176.300 0.019 0.000 1.053 158 D CA -0.540 53.494 54.000 0.057 0.000 0.914 158 D CB 1.907 42.739 40.800 0.054 0.000 1.431 158 D HN -0.573 7.858 8.370 0.102 0.000 0.483 159 G N -0.114 108.694 108.800 0.014 0.000 2.615 159 G HA2 -0.287 nan 3.960 nan 0.000 0.218 159 G HA3 -0.287 nan 3.960 nan 0.000 0.218 159 G C -1.431 173.463 174.900 -0.010 0.000 1.339 159 G CA -0.648 44.452 45.100 -0.000 0.000 0.884 159 G HN 0.126 8.430 8.290 0.023 0.000 0.559 160 I N 1.230 121.790 120.570 -0.018 0.000 2.474 160 I HA 0.148 nan 4.170 nan 0.000 0.287 160 I C -1.073 175.021 176.117 -0.038 0.000 1.048 160 I CA -0.903 60.382 61.300 -0.024 0.000 1.383 160 I CB 0.762 38.747 38.000 -0.025 0.000 1.412 160 I HN 0.067 8.266 8.210 -0.017 0.000 0.531 161 A N 6.589 129.385 122.820 -0.039 0.000 2.475 161 A HA 0.319 nan 4.320 nan 0.000 0.301 161 A C -1.456 176.099 177.584 -0.047 0.000 1.059 161 A CA -1.442 50.558 52.037 -0.062 0.000 0.710 161 A CB 2.785 21.740 19.000 -0.075 0.000 1.288 161 A HN -0.192 7.943 8.150 -0.025 0.000 0.408 162 D N -0.749 119.594 120.400 -0.095 0.000 2.172 162 D HA -0.224 nan 4.640 nan 0.000 0.196 162 D C 0.519 176.811 176.300 -0.013 0.000 0.999 162 D CA 3.448 57.375 54.000 -0.121 0.000 0.856 162 D CB 0.362 40.908 40.800 -0.423 0.000 0.934 162 D HN 0.161 8.452 8.370 -0.132 0.000 0.453 163 I N -1.042 119.524 120.570 -0.007 0.000 2.448 163 I HA 0.172 nan 4.170 nan 0.000 0.281 163 I C -2.346 173.826 176.117 0.091 0.000 1.027 163 I CA -1.677 59.674 61.300 0.086 0.000 1.111 163 I CB 1.651 39.709 38.000 0.097 0.000 1.236 163 I HN -0.164 8.007 8.210 -0.042 0.013 0.452 164 M N 8.544 128.202 119.600 0.096 0.000 2.108 164 M HA 0.317 nan 4.480 nan 0.000 0.347 164 M C -0.796 175.579 176.300 0.126 0.000 1.326 164 M CA -1.704 53.649 55.300 0.089 0.000 1.126 164 M CB -0.929 31.721 32.600 0.084 0.000 1.606 164 M HN 0.328 9.052 8.290 0.103 -0.372 0.462 165 I N 6.725 127.327 120.570 0.053 0.000 2.325 165 I HA 0.271 nan 4.170 nan 0.000 0.291 165 I C -1.245 174.862 176.117 -0.018 0.000 1.019 165 I CA -0.177 61.112 61.300 -0.019 0.000 1.302 165 I CB 0.184 37.960 38.000 -0.374 0.000 1.401 165 I HN 0.848 9.074 8.210 0.026 0.000 0.485 166 S N 5.614 121.360 115.700 0.077 0.000 2.569 166 S HA 0.586 nan 4.470 nan 0.000 0.280 166 S C -1.858 172.720 174.600 -0.036 0.000 1.111 166 S CA -1.223 57.010 58.200 0.055 0.000 0.887 166 S CB 3.664 66.912 63.200 0.080 0.000 1.095 166 S HN 0.251 8.689 8.310 0.213 0.000 0.476 167 F N 2.781 122.798 119.950 0.111 0.000 2.458 167 F HA 0.575 nan 4.527 nan 0.000 0.336 167 F C -0.195 175.669 175.800 0.106 0.000 1.114 167 F CA -0.853 57.217 58.000 0.117 0.000 0.987 167 F CB 2.629 41.656 39.000 0.044 0.000 1.130 167 F HN 0.362 9.248 8.300 0.307 -0.402 0.458 168 G N 3.202 112.168 108.800 0.276 0.000 2.677 168 G HA2 0.364 nan 3.960 nan 0.000 0.291 168 G HA3 0.364 nan 3.960 nan 0.000 0.291 168 G C -2.890 172.177 174.900 0.278 0.000 1.435 168 G CA -0.666 44.561 45.100 0.212 0.000 0.826 168 G HN 0.505 8.973 8.290 0.298 0.000 0.491 169 I N -5.411 115.323 120.570 0.273 0.000 2.740 169 I HA 0.574 nan 4.170 nan 0.000 0.303 169 I C -0.779 175.535 176.117 0.328 0.000 1.044 169 I CA -1.846 59.631 61.300 0.296 0.000 1.064 169 I CB 2.694 40.809 38.000 0.190 0.000 1.249 169 I HN -0.066 8.285 8.210 0.236 0.000 0.433 170 K N -0.226 120.388 120.400 0.356 0.000 1.931 170 K HA -0.442 nan 4.320 nan 0.000 0.126 170 K C -0.255 176.519 176.600 0.290 0.000 1.372 170 K CA 1.514 57.972 56.287 0.284 0.000 0.483 170 K CB -1.634 30.971 32.500 0.175 0.000 0.562 170 K HN 0.650 9.124 8.250 0.373 0.000 0.923 171 E N 2.257 122.538 120.200 0.136 0.000 2.217 171 E HA -0.048 nan 4.350 nan 0.000 0.279 171 E C -0.165 176.427 176.600 -0.015 0.000 1.068 171 E CA 0.807 57.191 56.400 -0.026 0.000 0.882 171 E CB -0.522 29.138 29.700 -0.066 0.000 1.039 171 E HN 0.174 8.602 8.360 0.113 0.000 0.418 172 H N 3.774 122.768 119.070 -0.126 0.000 2.567 172 H HA 0.228 nan 4.556 nan 0.000 0.267 172 H C 0.345 175.570 175.328 -0.172 0.000 1.148 172 H CA -1.304 54.675 56.048 -0.114 0.000 1.031 172 H CB -0.214 29.498 29.762 -0.083 0.000 1.691 172 H HN 0.537 8.384 8.280 -0.722 0.000 0.588 173 G N 0.918 109.458 108.800 -0.434 0.000 2.231 173 G HA2 -0.313 nan 3.960 nan 0.000 0.206 173 G HA3 -0.313 nan 3.960 nan 0.000 0.206 173 G C -1.350 173.294 174.900 -0.427 0.000 0.996 173 G CA 0.005 44.884 45.100 -0.369 0.000 0.645 173 G HN 0.140 8.388 8.290 -0.553 -0.289 0.498 174 D N -0.496 119.587 120.400 -0.529 0.000 2.619 174 D HA 0.150 nan 4.640 nan 0.000 0.241 174 D C -0.381 175.598 176.300 -0.534 0.000 1.087 174 D CA -2.746 51.067 54.000 -0.311 0.000 0.851 174 D CB 2.127 43.022 40.800 0.159 0.000 1.474 174 D HN -0.538 7.439 8.370 -0.760 -0.063 0.478 175 F N 0.404 120.122 119.950 -0.386 0.000 2.778 175 F HA 0.015 nan 4.527 nan 0.000 0.295 175 F C -0.822 174.696 175.800 -0.470 0.000 1.262 175 F CA 0.528 58.288 58.000 -0.400 0.000 1.429 175 F CB -0.311 38.490 39.000 -0.332 0.000 1.072 175 F HN 0.460 8.636 8.300 -0.206 0.000 0.514 176 Y N -0.878 119.410 120.300 -0.020 0.000 2.915 176 Y HA 0.316 nan 4.550 nan 0.000 0.350 176 Y C -2.099 173.821 175.900 0.033 0.000 1.061 176 Y CA -3.248 54.866 58.100 0.024 0.000 1.179 176 Y CB -0.227 38.196 38.460 -0.062 0.000 1.180 176 Y HN -0.317 8.002 8.280 -0.167 -0.139 0.605 177 P HA 0.056 nan 4.420 nan 0.000 0.271 177 P C -1.671 175.763 177.300 0.223 0.000 1.216 177 P CA -0.133 63.037 63.100 0.116 0.000 0.776 177 P CB 0.450 32.220 31.700 0.117 0.000 0.881 178 F N 2.172 122.274 119.950 0.252 0.000 2.429 178 F HA -0.110 nan 4.527 nan 0.000 0.348 178 F C 1.028 176.882 175.800 0.091 0.000 1.109 178 F CA -0.472 57.599 58.000 0.118 0.000 1.232 178 F CB 0.709 39.737 39.000 0.047 0.000 1.157 178 F HN 0.022 8.421 8.300 0.343 0.108 0.564 179 D N -0.064 120.497 120.400 0.269 0.000 2.349 179 D HA -0.127 nan 4.640 nan 0.000 0.224 179 D C 0.353 176.714 176.300 0.101 0.000 1.029 179 D CA 0.605 54.694 54.000 0.147 0.000 0.879 179 D CB 0.271 41.130 40.800 0.100 0.000 0.906 179 D HN 0.237 8.775 8.370 0.280 0.000 0.528 180 G N 1.051 109.915 108.800 0.106 0.000 2.615 180 G HA2 -0.299 nan 3.960 nan 0.000 0.218 180 G HA3 -0.299 nan 3.960 nan 0.000 0.218 180 G C -2.599 172.301 174.900 -0.001 0.000 1.339 180 G CA -0.740 44.395 45.100 0.058 0.000 0.884 180 G HN -0.911 7.466 8.290 0.162 0.011 0.559 181 P HA -0.230 nan 4.420 nan 0.000 0.263 181 P C -1.365 175.914 177.300 -0.036 0.000 1.168 181 P CA 0.772 63.846 63.100 -0.043 0.000 0.759 181 P CB 0.156 31.834 31.700 -0.037 0.000 0.782 182 S N 5.692 121.371 115.700 -0.035 0.000 3.307 182 S HA -0.442 nan 4.470 nan 0.000 0.634 182 S C 0.191 174.769 174.600 -0.037 0.000 2.711 182 S CA 1.295 59.499 58.200 0.007 0.000 2.940 182 S CB 0.387 63.592 63.200 0.008 0.000 0.331 182 S HN 0.178 8.655 8.310 -0.051 -0.198 1.766 183 G N 0.000 108.783 108.800 -0.029 0.000 2.591 183 G HA2 -0.412 nan 3.960 nan 0.000 0.298 183 G HA3 -0.412 nan 3.960 nan 0.000 0.298 183 G C -1.208 173.637 174.900 -0.092 0.000 1.195 183 G CA 0.330 45.407 45.100 -0.039 0.000 0.989 183 G HN 0.123 8.412 8.290 -0.002 0.000 0.551 184 L N 1.280 122.469 121.223 -0.057 0.000 2.499 184 L HA -0.043 nan 4.340 nan 0.000 0.273 184 L C -0.546 176.201 176.870 -0.206 0.000 1.195 184 L CA 1.257 56.056 54.840 -0.068 0.000 0.882 184 L CB 0.532 42.636 42.059 0.075 0.000 1.133 184 L HN -0.009 8.478 8.230 -0.009 -0.262 0.483 185 L N 2.251 123.306 121.223 -0.280 0.000 2.445 185 L HA 0.183 nan 4.340 nan 0.000 0.207 185 L C -0.997 175.685 176.870 -0.312 0.000 1.053 185 L CA 0.649 55.275 54.840 -0.357 0.000 0.841 185 L CB 1.065 42.821 42.059 -0.504 0.000 1.074 185 L HN -0.135 7.962 8.230 -0.223 0.000 0.479 186 A N -6.175 116.480 122.820 -0.274 0.000 2.599 186 A HA 0.381 nan 4.320 nan 0.000 0.294 186 A C -2.086 175.444 177.584 -0.090 0.000 1.055 186 A CA -0.532 51.307 52.037 -0.329 0.000 0.683 186 A CB 2.367 21.004 19.000 -0.604 0.000 1.278 186 A HN -0.684 7.351 8.150 -0.193 0.000 0.412 187 H N -2.398 116.646 119.070 -0.043 0.000 2.894 187 H HA 0.402 nan 4.556 nan 0.000 0.367 187 H C -2.447 172.671 175.328 -0.350 0.000 1.144 187 H CA -1.668 54.251 56.048 -0.214 0.000 1.180 187 H CB 2.793 32.412 29.762 -0.238 0.000 1.758 187 H HN 0.148 8.423 8.280 -0.008 0.000 0.541 188 A N 1.013 123.670 122.820 -0.272 0.000 2.435 188 A HA 0.651 nan 4.320 nan 0.000 0.304 188 A C -1.777 175.606 177.584 -0.335 0.000 1.064 188 A CA -1.493 50.441 52.037 -0.172 0.000 0.727 188 A CB 2.887 21.908 19.000 0.035 0.000 1.284 188 A HN 0.302 8.214 8.150 -0.375 0.013 0.415 189 F N 0.191 120.046 119.950 -0.159 0.000 2.397 189 F HA 0.391 nan 4.527 nan 0.000 0.331 189 F C -1.403 174.379 175.800 -0.030 0.000 1.090 189 F CA -2.111 55.815 58.000 -0.124 0.000 1.065 189 F CB 0.756 39.732 39.000 -0.040 0.000 1.184 189 F HN 0.533 9.132 8.300 0.499 0.000 0.499 190 P HA 0.087 nan 4.420 nan 0.000 0.272 190 P C -2.215 175.062 177.300 -0.038 0.000 1.254 190 P CA -0.920 62.192 63.100 0.019 0.000 0.795 190 P CB -0.711 30.960 31.700 -0.049 0.000 1.022 191 P HA -0.141 nan 4.420 nan 0.000 0.266 191 P C -1.298 175.579 177.300 -0.706 0.000 1.195 191 P CA 0.740 63.258 63.100 -0.970 0.000 0.768 191 P CB 0.297 31.198 31.700 -1.331 0.000 0.838 192 G N 0.898 109.226 108.800 -0.788 0.000 2.337 192 G HA2 0.001 nan 3.960 nan 0.000 0.298 192 G HA3 0.001 nan 3.960 nan 0.000 0.298 192 G C -3.143 171.694 174.900 -0.105 0.000 1.335 192 G CA -0.697 44.225 45.100 -0.298 0.000 0.875 192 G HN -0.177 7.395 8.290 -1.197 0.000 0.579 193 P HA 0.097 nan 4.420 nan 0.000 0.276 193 P C -0.453 176.554 177.300 -0.488 0.000 1.244 193 P CA -0.616 62.392 63.100 -0.153 0.000 0.801 193 P CB 0.815 32.445 31.700 -0.117 0.000 1.006 194 N N -0.730 117.705 118.700 -0.441 0.000 1.293 194 N HA -0.465 nan 4.740 nan 0.000 0.140 194 N C 1.027 176.176 175.510 -0.602 0.000 0.753 194 N CA 2.483 55.152 53.050 -0.635 0.000 0.979 194 N CB -1.783 36.050 38.487 -1.089 0.000 1.228 194 N HN 0.331 8.567 8.380 -0.239 0.000 0.509 195 Y N -2.482 117.724 120.300 -0.158 0.000 2.219 195 Y HA -0.324 nan 4.550 nan 0.000 0.283 195 Y C 0.497 176.200 175.900 -0.329 0.000 1.191 195 Y CA -0.012 57.847 58.100 -0.403 0.000 1.199 195 Y CB -0.819 37.287 38.460 -0.591 0.000 0.972 195 Y HN 0.081 7.403 8.280 -1.597 0.000 0.527 196 G N -1.974 106.863 108.800 0.061 0.000 2.391 196 G HA2 -0.421 nan 3.960 nan 0.000 0.234 196 G HA3 -0.421 nan 3.960 nan 0.000 0.234 196 G C 0.258 175.315 174.900 0.261 0.000 1.284 196 G CA 0.527 45.742 45.100 0.190 0.000 0.873 196 G HN -0.651 7.475 8.290 -0.202 0.042 0.549 197 G N 4.813 113.830 108.800 0.362 0.000 2.347 197 G HA2 -0.457 nan 3.960 nan 0.000 0.247 197 G HA3 -0.457 nan 3.960 nan 0.000 0.247 197 G C -0.879 174.218 174.900 0.328 0.000 1.037 197 G CA 0.241 45.636 45.100 0.493 0.000 0.622 197 G HN 0.350 8.620 8.290 0.309 0.205 0.521 198 D N 3.318 123.863 120.400 0.242 0.000 2.455 198 D HA -0.010 nan 4.640 nan 0.000 0.241 198 D C -1.506 174.922 176.300 0.214 0.000 1.138 198 D CA 1.545 55.658 54.000 0.189 0.000 0.877 198 D CB 0.055 40.894 40.800 0.065 0.000 1.187 198 D HN -0.976 7.394 8.370 0.186 0.111 0.451 199 A N 1.734 124.659 122.820 0.175 0.000 2.343 199 A HA 0.799 nan 4.320 nan 0.000 0.308 199 A C -2.101 175.547 177.584 0.106 0.000 1.092 199 A CA -1.089 50.992 52.037 0.074 0.000 0.751 199 A CB 2.667 21.786 19.000 0.199 0.000 1.203 199 A HN -0.052 8.229 8.150 0.218 0.000 0.452 200 H N 3.051 122.158 119.070 0.062 0.000 2.529 200 H HA 0.824 nan 4.556 nan 0.000 0.348 200 H C -1.134 173.998 175.328 -0.327 0.000 1.152 200 H CA -3.120 52.967 56.048 0.066 0.000 1.202 200 H CB 3.748 33.676 29.762 0.277 0.000 1.562 200 H HN 0.801 9.037 8.280 -0.074 0.000 0.515 201 F N 0.589 120.417 119.950 -0.205 0.000 2.477 201 F HA 0.132 nan 4.527 nan 0.000 0.335 201 F C -1.242 174.401 175.800 -0.262 0.000 1.130 201 F CA -1.656 56.071 58.000 -0.455 0.000 0.948 201 F CB 2.498 40.772 39.000 -1.210 0.000 1.154 201 F HN 0.859 9.208 8.300 0.081 0.000 0.439 202 D N 5.329 125.411 120.400 -0.529 0.000 2.376 202 D HA -0.227 nan 4.640 nan 0.000 0.278 202 D C 0.757 177.214 176.300 0.261 0.000 1.384 202 D CA 0.649 54.247 54.000 -0.671 0.000 1.033 202 D CB -0.018 40.230 40.800 -0.920 0.000 1.102 202 D HN 0.346 8.257 8.370 -0.596 0.102 0.530 203 D N 7.490 128.104 120.400 0.357 0.000 2.390 203 D HA -0.097 nan 4.640 nan 0.000 0.235 203 D C 0.353 176.789 176.300 0.227 0.000 1.040 203 D CA 0.947 55.231 54.000 0.473 0.000 0.923 203 D CB -0.017 41.010 40.800 0.379 0.000 0.886 203 D HN 0.561 8.978 8.370 0.264 0.112 0.532 204 D N -1.608 118.857 120.400 0.108 0.000 2.328 204 D HA 0.163 nan 4.640 nan 0.000 0.221 204 D C -0.611 175.646 176.300 -0.073 0.000 1.072 204 D CA 0.221 54.234 54.000 0.023 0.000 0.850 204 D CB 0.698 41.513 40.800 0.024 0.000 0.922 204 D HN -0.395 8.226 8.370 0.072 -0.208 0.516 205 E N -2.008 118.100 120.200 -0.154 0.000 2.212 205 E HA 0.299 nan 4.350 nan 0.000 0.270 205 E C -0.435 175.824 176.600 -0.568 0.000 0.956 205 E CA -2.038 54.107 56.400 -0.425 0.000 0.825 205 E CB 2.012 31.253 29.700 -0.765 0.000 1.167 205 E HN -0.502 7.674 8.360 -0.016 0.174 0.400 206 T N 4.943 119.185 114.554 -0.520 0.000 2.782 206 T HA 0.174 nan 4.350 nan 0.000 0.298 206 T C -1.072 173.360 174.700 -0.446 0.000 0.944 206 T CA -0.186 61.686 62.100 -0.381 0.000 1.001 206 T CB -0.671 68.025 68.868 -0.287 0.000 0.932 206 T HN 0.354 8.300 8.240 -0.489 0.000 0.524 207 W N 7.783 129.059 121.300 -0.040 0.000 2.272 207 W HA 0.079 nan 4.660 nan 0.000 0.318 207 W C -0.445 176.028 176.519 -0.077 0.000 1.255 207 W CA 0.028 57.355 57.345 -0.030 0.000 1.200 207 W CB 0.923 30.375 29.460 -0.014 0.000 1.170 207 W HN 0.566 9.052 8.180 -0.051 -0.337 0.549 208 T N 2.716 117.373 114.554 0.171 0.000 2.864 208 T HA 0.467 nan 4.350 nan 0.000 0.299 208 T C -0.704 174.042 174.700 0.077 0.000 1.166 208 T CA -1.860 60.275 62.100 0.058 0.000 1.007 208 T CB 2.213 71.057 68.868 -0.040 0.000 1.219 208 T HN 0.639 9.036 8.240 0.262 0.000 0.506 209 S N 2.905 118.634 115.700 0.047 0.000 2.456 209 S HA 0.329 nan 4.470 nan 0.000 0.224 209 S C 0.185 174.851 174.600 0.111 0.000 1.035 209 S CA 2.623 60.864 58.200 0.069 0.000 0.940 209 S CB 0.555 63.775 63.200 0.033 0.000 0.799 209 S HN 0.569 8.894 8.310 0.024 0.000 0.508 210 S N 1.382 117.118 115.700 0.060 0.000 3.574 210 S HA 0.263 nan 4.470 nan 0.000 0.212 210 S C -0.631 173.872 174.600 -0.160 0.000 1.056 210 S CA -0.049 58.197 58.200 0.076 0.000 1.501 210 S CB 1.099 64.332 63.200 0.054 0.000 0.931 210 S HN -0.245 8.077 8.310 0.019 0.000 0.630 211 S N 0.120 115.661 115.700 -0.266 0.000 2.526 211 S HA 0.135 nan 4.470 nan 0.000 0.220 211 S C 1.054 175.456 174.600 -0.331 0.000 1.017 211 S CA 0.216 58.074 58.200 -0.571 0.000 0.930 211 S CB 0.584 63.516 63.200 -0.447 0.000 0.856 211 S HN 0.110 8.356 8.310 -0.105 0.000 0.497 212 K N 2.307 122.582 120.400 -0.209 0.000 2.052 212 K HA -0.224 nan 4.320 nan 0.000 0.215 212 K C 0.781 177.220 176.600 -0.268 0.000 1.053 212 K CA 1.937 58.111 56.287 -0.188 0.000 0.934 212 K CB 0.015 32.432 32.500 -0.139 0.000 0.717 212 K HN 0.297 8.452 8.250 -0.158 0.000 0.450 213 G N -6.249 102.356 108.800 -0.325 0.000 2.851 213 G HA2 0.162 nan 3.960 nan 0.000 0.208 213 G HA3 0.162 nan 3.960 nan 0.000 0.208 213 G C -1.538 172.953 174.900 -0.682 0.000 1.894 213 G CA -0.134 44.649 45.100 -0.528 0.000 0.732 213 G HN -0.729 7.403 8.290 -0.264 0.000 0.802 214 Y N 0.079 120.131 120.300 -0.414 0.000 2.328 214 Y HA 0.133 nan 4.550 nan 0.000 0.333 214 Y C -1.397 174.426 175.900 -0.129 0.000 0.958 214 Y CA -2.498 55.296 58.100 -0.510 0.000 1.167 214 Y CB 1.147 39.078 38.460 -0.882 0.000 1.151 214 Y HN 0.307 8.315 8.280 -0.454 0.000 0.470 215 N N 5.084 123.896 118.700 0.187 0.000 2.434 215 N HA -0.157 nan 4.740 nan 0.000 0.268 215 N C 0.729 176.442 175.510 0.337 0.000 1.256 215 N CA 1.287 54.499 53.050 0.270 0.000 0.914 215 N CB 0.739 39.469 38.487 0.406 0.000 1.088 215 N HN -0.104 8.432 8.380 0.260 0.000 0.478 216 L N 8.330 129.725 121.223 0.286 0.000 2.017 216 L HA -0.269 nan 4.340 nan 0.000 0.208 216 L C 0.957 177.817 176.870 -0.015 0.000 1.073 216 L CA 3.429 58.337 54.840 0.112 0.000 0.745 216 L CB -0.245 41.723 42.059 -0.151 0.000 0.894 216 L HN 0.738 9.111 8.230 0.238 0.000 0.432 217 F N -1.006 118.876 119.950 -0.113 0.000 2.091 217 F HA -0.416 nan 4.527 nan 0.000 0.299 217 F C 1.352 177.072 175.800 -0.133 0.000 1.103 217 F CA 2.754 60.664 58.000 -0.151 0.000 1.228 217 F CB -0.678 38.257 39.000 -0.107 0.000 0.984 217 F HN -0.771 7.691 8.300 0.192 -0.047 0.477 218 L N -2.290 118.651 121.223 -0.470 0.000 2.017 218 L HA -0.491 nan 4.340 nan 0.000 0.208 218 L C 2.111 178.848 176.870 -0.222 0.000 1.073 218 L CA 3.380 57.894 54.840 -0.543 0.000 0.745 218 L CB -0.385 41.621 42.059 -0.087 0.000 0.894 218 L HN -0.119 8.407 8.230 -0.068 -0.337 0.432 219 V N -1.499 118.433 119.914 0.029 0.000 2.358 219 V HA -0.463 nan 4.120 nan 0.000 0.246 219 V C 1.868 177.977 176.094 0.026 0.000 1.047 219 V CA 4.054 66.413 62.300 0.098 0.000 1.035 219 V CB -1.295 30.713 31.823 0.309 0.000 0.658 219 V HN -0.440 7.822 8.190 0.119 0.000 0.452 220 A N -1.217 121.584 122.820 -0.031 0.000 1.902 220 A HA -0.362 nan 4.320 nan 0.000 0.217 220 A C 1.697 178.806 177.584 -0.791 0.000 1.181 220 A CA 3.380 55.195 52.037 -0.370 0.000 0.623 220 A CB -0.882 17.930 19.000 -0.313 0.000 0.818 220 A HN 0.520 8.652 8.150 -0.031 0.000 0.443 221 A N -1.536 121.038 122.820 -0.410 0.000 1.865 221 A HA -0.395 nan 4.320 nan 0.000 0.217 221 A C 1.641 179.335 177.584 0.183 0.000 1.191 221 A CA 3.164 55.130 52.037 -0.119 0.000 0.623 221 A CB -0.999 17.740 19.000 -0.434 0.000 0.826 221 A HN 0.009 7.913 8.150 -0.409 0.000 0.444 222 H N -0.488 118.560 119.070 -0.037 0.000 2.319 222 H HA -0.395 nan 4.556 nan 0.000 0.299 222 H C 2.427 177.726 175.328 -0.049 0.000 1.092 222 H CA 3.929 59.993 56.048 0.028 0.000 1.302 222 H CB 0.270 30.038 29.762 0.010 0.000 1.373 222 H HN -0.570 7.725 8.280 0.024 0.000 0.497 223 E N -1.744 118.521 120.200 0.109 0.000 2.118 223 E HA -0.366 nan 4.350 nan 0.000 0.195 223 E C 2.689 179.342 176.600 0.089 0.000 0.992 223 E CA 2.529 58.970 56.400 0.069 0.000 0.804 223 E CB -0.628 28.957 29.700 -0.192 0.000 0.741 223 E HN 0.031 8.424 8.360 0.055 0.000 0.458 224 F N -1.726 118.200 119.950 -0.040 0.000 2.407 224 F HA -0.173 nan 4.527 nan 0.000 0.299 224 F C 2.068 177.633 175.800 -0.392 0.000 1.097 224 F CA 1.139 59.023 58.000 -0.192 0.000 1.422 224 F CB -0.298 38.483 39.000 -0.365 0.000 1.067 224 F HN 0.406 8.351 8.300 -0.278 0.189 0.539 225 G N -0.146 108.471 108.800 -0.304 0.000 2.433 225 G HA2 -0.386 nan 3.960 nan 0.000 0.216 225 G HA3 -0.386 nan 3.960 nan 0.000 0.216 225 G C 1.487 176.156 174.900 -0.385 0.000 1.186 225 G CA 2.260 46.928 45.100 -0.720 0.000 0.779 225 G HN 0.017 8.118 8.290 -0.080 0.141 0.543 226 H N 2.107 121.051 119.070 -0.209 0.000 2.387 226 H HA -0.181 nan 4.556 nan 0.000 0.299 226 H C 3.361 178.670 175.328 -0.031 0.000 1.099 226 H CA 3.053 59.010 56.048 -0.152 0.000 1.315 226 H CB -0.320 29.342 29.762 -0.166 0.000 1.380 226 H HN -0.478 7.548 8.280 -0.305 0.071 0.513 227 S N 0.779 116.593 115.700 0.190 0.000 2.382 227 S HA -0.259 nan 4.470 nan 0.000 0.228 227 S C 1.772 176.623 174.600 0.418 0.000 1.027 227 S CA 4.040 62.423 58.200 0.306 0.000 0.991 227 S CB 0.057 63.460 63.200 0.338 0.000 0.823 227 S HN -0.272 8.045 8.310 0.180 0.101 0.469 228 L N -3.691 117.682 121.223 0.250 0.000 2.591 228 L HA -0.029 nan 4.340 nan 0.000 0.228 228 L C 0.168 177.212 176.870 0.290 0.000 1.133 228 L CA 0.382 55.442 54.840 0.367 0.000 0.880 228 L CB -0.075 42.047 42.059 0.105 0.000 1.033 228 L HN -0.019 8.131 8.230 0.051 0.110 0.450 229 G N -2.916 105.941 108.800 0.095 0.000 2.154 229 G HA2 -0.381 nan 3.960 nan 0.000 0.186 229 G HA3 -0.381 nan 3.960 nan 0.000 0.186 229 G C -0.618 174.263 174.900 -0.031 0.000 1.000 229 G CA -0.476 44.630 45.100 0.011 0.000 0.664 229 G HN -0.493 7.645 8.290 0.077 0.198 0.513 230 L N 2.572 123.741 121.223 -0.090 0.000 2.313 230 L HA 0.048 nan 4.340 nan 0.000 0.282 230 L C -0.569 176.226 176.870 -0.125 0.000 1.092 230 L CA -0.046 54.715 54.840 -0.132 0.000 0.831 230 L CB 0.051 41.960 42.059 -0.250 0.000 1.159 230 L HN -0.035 8.023 8.230 -0.124 0.098 0.442 231 D N 3.000 123.366 120.400 -0.056 0.000 2.371 231 D HA -0.178 nan 4.640 nan 0.000 0.242 231 D C -0.840 175.456 176.300 -0.006 0.000 1.218 231 D CA -0.707 53.279 54.000 -0.024 0.000 0.945 231 D CB 0.686 41.490 40.800 0.007 0.000 1.137 231 D HN 0.087 8.436 8.370 -0.035 0.000 0.464 232 H N -1.559 117.533 119.070 0.038 0.000 2.848 232 H HA -0.142 nan 4.556 nan 0.000 0.341 232 H C -0.908 174.459 175.328 0.065 0.000 1.060 232 H CA 0.565 56.634 56.048 0.034 0.000 1.444 232 H CB 0.883 30.683 29.762 0.063 0.000 1.446 232 H HN 0.072 8.382 8.280 0.050 0.000 0.583 233 S N 3.273 119.130 115.700 0.261 0.000 2.652 233 S HA 0.087 nan 4.470 nan 0.000 0.270 233 S C -0.589 174.234 174.600 0.372 0.000 1.243 233 S CA -0.150 58.207 58.200 0.262 0.000 0.999 233 S CB 0.986 64.339 63.200 0.256 0.000 0.973 233 S HN 0.399 8.728 8.310 0.274 0.146 0.544 234 K N 2.767 123.342 120.400 0.293 0.000 2.360 234 K HA 0.124 nan 4.320 nan 0.000 0.196 234 K C -0.248 176.467 176.600 0.192 0.000 1.049 234 K CA -0.409 56.068 56.287 0.316 0.000 1.049 234 K CB 0.557 33.160 32.500 0.173 0.000 0.881 234 K HN 0.118 8.490 8.250 0.203 0.000 0.542 235 D N 1.848 122.295 120.400 0.079 0.000 2.338 235 D HA 0.197 nan 4.640 nan 0.000 0.255 235 D C -0.896 175.107 176.300 -0.495 0.000 1.237 235 D CA -2.407 51.522 54.000 -0.119 0.000 0.883 235 D CB 0.752 41.529 40.800 -0.039 0.000 1.087 235 D HN -0.526 7.892 8.370 0.148 0.040 0.485 236 P HA -0.153 nan 4.420 nan 0.000 0.220 236 P C -0.566 176.332 177.300 -0.670 0.000 1.144 236 P CA 0.886 63.272 63.100 -1.190 0.000 0.800 236 P CB 0.254 31.611 31.700 -0.571 0.000 0.772 237 G N -2.661 105.933 108.800 -0.345 0.000 4.291 237 G HA2 0.146 nan 3.960 nan 0.000 0.304 237 G HA3 0.146 nan 3.960 nan 0.000 0.304 237 G C -1.705 173.156 174.900 -0.064 0.000 1.264 237 G CA -0.821 44.182 45.100 -0.161 0.000 1.039 237 G HN -0.589 7.737 8.290 -0.304 -0.219 0.578 238 A N -0.200 122.611 122.820 -0.016 0.000 2.374 238 A HA 0.551 nan 4.320 nan 0.000 0.317 238 A C -0.330 177.383 177.584 0.216 0.000 1.094 238 A CA -1.863 50.239 52.037 0.107 0.000 0.765 238 A CB 2.869 21.951 19.000 0.137 0.000 1.268 238 A HN -0.609 7.429 8.150 -0.080 0.065 0.438 239 L N 2.377 123.749 121.223 0.248 0.000 2.141 239 L HA -0.057 nan 4.340 nan 0.000 0.209 239 L C 0.898 177.986 176.870 0.364 0.000 1.094 239 L CA 2.897 57.915 54.840 0.296 0.000 0.763 239 L CB 0.716 42.964 42.059 0.316 0.000 0.908 239 L HN 0.501 9.284 8.230 0.225 -0.418 0.437 240 M N -3.425 116.349 119.600 0.290 0.000 2.628 240 M HA -0.033 nan 4.480 nan 0.000 0.232 240 M C -0.219 176.266 176.300 0.308 0.000 1.128 240 M CA -1.414 53.968 55.300 0.137 0.000 1.040 240 M CB -2.017 30.599 32.600 0.025 0.000 1.608 240 M HN -0.438 8.266 8.290 0.281 -0.245 0.507 241 F N 4.712 124.776 119.950 0.189 0.000 2.472 241 F HA 0.164 nan 4.527 nan 0.000 0.364 241 F C -0.787 175.067 175.800 0.090 0.000 1.090 241 F CA -2.353 55.706 58.000 0.100 0.000 1.188 241 F CB 1.119 40.154 39.000 0.058 0.000 1.105 241 F HN -0.477 7.900 8.300 0.464 0.202 0.536 242 P HA -0.073 nan 4.420 nan 0.000 0.299 242 P C -1.826 175.210 177.300 -0.441 0.000 1.515 242 P CA 0.248 62.980 63.100 -0.613 0.000 0.770 242 P CB -1.467 29.478 31.700 -1.258 0.000 1.614 243 I N 0.283 120.694 120.570 -0.264 0.000 2.499 243 I HA 0.113 nan 4.170 nan 0.000 0.288 243 I C -1.949 174.195 176.117 0.044 0.000 1.048 243 I CA -1.825 59.423 61.300 -0.087 0.000 1.062 243 I CB 2.227 40.226 38.000 -0.003 0.000 1.238 243 I HN -0.501 7.534 8.210 -0.135 0.095 0.426 244 Y N 8.169 128.426 120.300 -0.072 0.000 2.465 244 Y HA -0.039 nan 4.550 nan 0.000 0.331 244 Y C -1.086 174.856 175.900 0.070 0.000 1.102 244 Y CA 0.727 58.810 58.100 -0.028 0.000 1.358 244 Y CB 0.385 38.800 38.460 -0.074 0.000 1.213 244 Y HN 0.060 8.404 8.280 0.106 0.000 0.525 245 T N 8.835 123.013 114.554 -0.626 0.000 2.916 245 T HA 0.138 nan 4.350 nan 0.000 0.305 245 T C -2.544 171.792 174.700 -0.605 0.000 1.119 245 T CA -0.423 61.396 62.100 -0.468 0.000 1.008 245 T CB 1.555 70.341 68.868 -0.137 0.000 1.129 245 T HN 0.117 7.998 8.240 -0.599 0.000 0.480 246 Y N 4.054 124.062 120.300 -0.487 0.000 2.361 246 Y HA 0.266 nan 4.550 nan 0.000 0.328 246 Y C -0.634 175.206 175.900 -0.100 0.000 1.044 246 Y CA 0.465 58.400 58.100 -0.275 0.000 1.085 246 Y CB 1.309 39.663 38.460 -0.177 0.000 1.194 246 Y HN 0.075 8.272 8.280 -0.138 0.000 0.438 247 T N 3.346 117.630 114.554 -0.449 0.000 3.014 247 T HA -0.074 nan 4.350 nan 0.000 0.263 247 T C 0.895 175.346 174.700 -0.416 0.000 1.078 247 T CA -0.064 61.851 62.100 -0.309 0.000 1.135 247 T CB -0.217 68.548 68.868 -0.173 0.000 0.895 247 T HN 0.429 8.400 8.240 -0.449 0.000 0.480 248 G N 0.814 109.013 108.800 -1.001 0.000 2.241 248 G HA2 -0.298 nan 3.960 nan 0.000 0.244 248 G HA3 -0.298 nan 3.960 nan 0.000 0.244 248 G C -0.248 174.516 174.900 -0.227 0.000 0.998 248 G CA -0.412 44.354 45.100 -0.557 0.000 0.621 248 G HN -0.114 7.192 8.290 -1.641 0.000 0.519 249 K N 1.034 121.321 120.400 -0.189 0.000 2.414 249 K HA -0.032 nan 4.320 nan 0.000 0.272 249 K C 0.054 176.653 176.600 -0.002 0.000 0.993 249 K CA 0.115 56.381 56.287 -0.036 0.000 0.964 249 K CB 0.246 32.752 32.500 0.009 0.000 0.925 249 K HN -0.623 7.376 8.250 -0.257 0.096 0.487 250 S N 2.462 118.179 115.700 0.028 0.000 2.677 250 S HA 0.024 nan 4.470 nan 0.000 0.246 250 S C -0.719 173.676 174.600 -0.341 0.000 1.005 250 S CA 0.871 59.011 58.200 -0.100 0.000 1.062 250 S CB -0.452 62.666 63.200 -0.135 0.000 0.778 250 S HN 0.136 8.494 8.310 0.080 0.000 0.461 251 H N -0.189 118.921 119.070 0.066 0.000 3.038 251 H HA 0.115 nan 4.556 nan 0.000 0.362 251 H C -1.605 173.833 175.328 0.184 0.000 1.167 251 H CA -0.254 55.844 56.048 0.084 0.000 1.197 251 H CB 3.104 32.883 29.762 0.028 0.000 1.840 251 H HN -0.695 7.580 8.280 0.144 0.091 0.540 252 F N 4.984 125.041 119.950 0.179 0.000 2.493 252 F HA 0.296 nan 4.527 nan 0.000 0.329 252 F C -1.188 174.668 175.800 0.093 0.000 1.126 252 F CA -1.016 57.087 58.000 0.170 0.000 0.937 252 F CB 2.015 41.242 39.000 0.378 0.000 1.146 252 F HN 0.041 8.549 8.300 0.347 0.000 0.442 253 M N 4.092 123.196 119.600 -0.826 0.000 2.268 253 M HA 0.298 nan 4.480 nan 0.000 0.344 253 M C -1.529 174.039 176.300 -1.221 0.000 1.106 253 M CA -1.241 53.634 55.300 -0.709 0.000 1.010 253 M CB 1.317 33.697 32.600 -0.367 0.000 1.649 253 M HN 0.039 7.874 8.290 -0.758 0.000 0.443 254 L N 4.160 124.899 121.223 -0.807 0.000 2.361 254 L HA 0.327 nan 4.340 nan 0.000 0.278 254 L C -1.807 174.882 176.870 -0.302 0.000 1.113 254 L CA -1.737 52.765 54.840 -0.563 0.000 0.849 254 L CB 0.707 42.580 42.059 -0.310 0.000 1.155 254 L HN 0.280 8.198 8.230 -0.520 0.000 0.452 255 P HA 0.045 nan 4.420 nan 0.000 0.267 255 P C -0.271 177.008 177.300 -0.034 0.000 1.200 255 P CA -0.135 62.913 63.100 -0.087 0.000 0.772 255 P CB 1.087 32.778 31.700 -0.016 0.000 0.855 256 D N 2.148 122.532 120.400 -0.028 0.000 2.190 256 D HA -0.443 nan 4.640 nan 0.000 0.200 256 D C 1.565 177.888 176.300 0.039 0.000 0.992 256 D CA 3.774 57.776 54.000 0.002 0.000 0.854 256 D CB 0.106 40.902 40.800 -0.005 0.000 0.936 256 D HN 0.573 8.917 8.370 -0.043 0.000 0.462 257 D N -2.117 118.309 120.400 0.043 0.000 2.123 257 D HA -0.316 nan 4.640 nan 0.000 0.196 257 D C 1.832 178.206 176.300 0.123 0.000 0.992 257 D CA 3.844 57.887 54.000 0.072 0.000 0.833 257 D CB 0.086 40.926 40.800 0.068 0.000 0.954 257 D HN 0.386 8.750 8.370 0.023 0.019 0.455 258 D N -0.824 119.668 120.400 0.153 0.000 2.097 258 D HA -0.212 nan 4.640 nan 0.000 0.197 258 D C 2.421 178.903 176.300 0.303 0.000 0.984 258 D CA 3.439 57.605 54.000 0.277 0.000 0.826 258 D CB 0.272 41.245 40.800 0.288 0.000 0.973 258 D HN -0.482 7.873 8.370 0.113 0.084 0.460 259 V N -2.516 117.505 119.914 0.178 0.000 2.392 259 V HA -0.412 nan 4.120 nan 0.000 0.249 259 V C 2.071 178.269 176.094 0.173 0.000 1.059 259 V CA 3.586 65.989 62.300 0.172 0.000 1.051 259 V CB -1.137 30.735 31.823 0.083 0.000 0.658 259 V HN -0.108 8.146 8.190 0.108 0.000 0.455 260 Q N 0.887 120.767 119.800 0.132 0.000 2.016 260 Q HA -0.324 nan 4.340 nan 0.000 0.200 260 Q C 2.658 178.732 176.000 0.123 0.000 0.978 260 Q CA 3.221 59.090 55.803 0.108 0.000 0.833 260 Q CB -0.157 28.627 28.738 0.077 0.000 0.895 260 Q HN 0.246 8.578 8.270 0.115 0.006 0.427 261 G N -0.433 108.450 108.800 0.138 0.000 2.446 261 G HA2 -0.313 nan 3.960 nan 0.000 0.217 261 G HA3 -0.313 nan 3.960 nan 0.000 0.217 261 G C 1.452 176.437 174.900 0.141 0.000 1.168 261 G CA 2.004 47.178 45.100 0.122 0.000 0.771 261 G HN 0.116 8.494 8.290 0.146 0.000 0.551 262 I N 2.145 122.855 120.570 0.234 0.000 2.252 262 I HA -0.310 nan 4.170 nan 0.000 0.245 262 I C 1.228 177.519 176.117 0.291 0.000 1.102 262 I CA 1.556 63.030 61.300 0.290 0.000 1.385 262 I CB 0.145 38.428 38.000 0.470 0.000 1.064 262 I HN 0.206 8.593 8.210 0.296 0.000 0.414 263 Q N -1.690 118.256 119.800 0.243 0.000 2.291 263 Q HA -0.279 nan 4.340 nan 0.000 0.205 263 Q C 2.807 178.878 176.000 0.118 0.000 0.970 263 Q CA 3.105 59.024 55.803 0.193 0.000 0.876 263 Q CB -0.241 28.592 28.738 0.159 0.000 0.935 263 Q HN -0.124 8.291 8.270 0.242 0.000 0.455 264 S N 0.207 115.957 115.700 0.085 0.000 2.555 264 S HA -0.174 nan 4.470 nan 0.000 0.230 264 S C 0.625 175.208 174.600 -0.029 0.000 0.978 264 S CA 2.967 61.185 58.200 0.031 0.000 0.934 264 S CB -0.200 63.017 63.200 0.028 0.000 0.766 264 S HN -0.014 8.222 8.310 0.105 0.137 0.533 265 L N 0.013 121.202 121.223 -0.056 0.000 2.433 265 L HA 0.046 nan 4.340 nan 0.000 0.200 265 L C 0.627 177.231 176.870 -0.443 0.000 1.059 265 L CA 2.134 56.793 54.840 -0.302 0.000 0.835 265 L CB 1.214 43.017 42.059 -0.427 0.000 1.076 265 L HN -0.321 7.730 8.230 0.036 0.201 0.481 266 Y N -6.525 113.826 120.300 0.085 0.000 2.426 266 Y HA 0.018 nan 4.550 nan 0.000 0.249 266 Y C 0.212 176.158 175.900 0.076 0.000 1.103 266 Y CA 0.131 58.283 58.100 0.086 0.000 1.256 266 Y CB 2.230 40.757 38.460 0.110 0.000 1.208 266 Y HN -0.513 7.875 8.280 0.180 0.000 0.519 267 G N -0.457 108.461 108.800 0.197 0.000 2.707 267 G HA2 -0.258 nan 3.960 nan 0.000 0.686 267 G HA3 -0.258 nan 3.960 nan 0.000 0.686 267 G C -2.959 172.034 174.900 0.154 0.000 1.315 267 G CA -0.974 44.211 45.100 0.141 0.000 0.832 267 G HN -0.527 7.751 8.290 0.181 0.120 0.573 268 P HA 0.192 nan 4.420 nan 0.000 0.290 268 P C -1.686 175.669 177.300 0.093 0.000 1.352 268 P CA 0.159 63.323 63.100 0.106 0.000 0.784 268 P CB 1.113 32.861 31.700 0.081 0.000 1.871 269 G N 0.000 108.842 108.800 0.071 0.000 5.446 269 G HA2 0.000 nan 3.960 nan 0.000 0.244 269 G HA3 0.000 nan 3.960 nan 0.000 0.244 269 G CA 0.000 45.135 45.100 0.059 0.000 0.502 269 G HN 0.000 8.328 8.290 0.063 0.000 0.925