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 1rul_1_H DATA FIRST_RESID 1 DATA SEQUENCE RVQLQXSGPG LVKPSQSLSL TcTVTGYSIT SDFANWIRQF PGNKLEWMGY DATA SEQUENCE INYSGFTSHN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAGLLWYDA DATA SEQUENCE GSWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPRGP T 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.356 176.300 0.094 0.000 0.893 1 R CA 0.000 56.156 56.100 0.094 0.000 0.921 1 R CB 0.000 30.347 30.300 0.079 0.000 0.687 2 V N 1.672 121.634 119.914 0.081 0.000 2.614 2 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 2 V C -0.854 175.228 176.094 -0.020 0.000 1.049 2 V CA 0.588 62.896 62.300 0.014 0.000 1.038 2 V CB 1.169 32.887 31.823 -0.175 0.000 0.980 2 V HN 0.489 nan 8.190 nan 0.000 0.481 3 Q N 4.635 124.425 119.800 -0.015 0.000 2.372 3 Q HA 0.634 4.974 4.340 -0.000 0.000 0.273 3 Q C -1.828 174.154 176.000 -0.030 0.000 1.078 3 Q CA -0.779 55.017 55.803 -0.011 0.000 0.806 3 Q CB 2.422 31.165 28.738 0.009 0.000 1.332 3 Q HN 0.690 nan 8.270 nan 0.000 0.435 4 L N 1.400 122.609 121.223 -0.024 0.000 2.362 4 L HA 0.527 4.867 4.340 -0.000 0.000 0.271 4 L C -0.345 176.506 176.870 -0.033 0.000 1.002 4 L CA -0.240 54.569 54.840 -0.050 0.000 0.818 4 L CB 1.894 43.917 42.059 -0.061 0.000 1.298 4 L HN 0.547 nan 8.230 nan 0.000 0.420 8 G N 0.343 109.119 108.800 -0.041 0.000 2.353 8 G HA2 0.467 4.427 3.960 -0.000 0.000 0.308 8 G HA3 0.467 4.427 3.960 -0.000 0.000 0.308 8 G C -3.615 171.234 174.900 -0.085 0.000 1.418 8 G CA -0.711 44.350 45.100 -0.066 0.000 0.966 8 G HN 0.772 nan 8.290 nan 0.000 0.638 9 P HA 0.373 nan 4.420 nan 0.000 0.268 9 P C 0.972 178.208 177.300 -0.107 0.000 1.204 9 P CA 0.586 63.630 63.100 -0.092 0.000 0.768 9 P CB 1.114 32.762 31.700 -0.087 0.000 0.842 10 G N 1.592 110.334 108.800 -0.097 0.000 3.042 10 G HA2 0.232 4.192 3.960 -0.000 0.000 0.212 10 G HA3 0.232 4.192 3.960 -0.000 0.000 0.212 10 G C -0.312 174.535 174.900 -0.089 0.000 1.166 10 G CA 0.225 45.266 45.100 -0.098 0.000 0.767 10 G HN 0.438 nan 8.290 nan 0.000 0.546 11 L N 0.942 122.122 121.223 -0.070 0.000 2.439 11 L HA 0.689 5.029 4.340 -0.000 0.000 0.270 11 L C -1.237 175.625 176.870 -0.013 0.000 0.972 11 L CA -0.878 53.943 54.840 -0.031 0.000 0.836 11 L CB 2.318 44.370 42.059 -0.011 0.000 1.255 11 L HN -0.161 nan 8.230 nan 0.000 0.404 12 V N 4.547 124.461 119.914 -0.000 0.000 2.680 12 V HA 0.575 4.695 4.120 -0.000 0.000 0.309 12 V C -0.221 175.885 176.094 0.019 0.000 1.052 12 V CA -1.015 61.278 62.300 -0.011 0.000 0.908 12 V CB 1.994 33.788 31.823 -0.048 0.000 1.001 12 V HN 0.580 nan 8.190 nan 0.000 0.431 13 K N 3.452 123.859 120.400 0.011 0.000 2.237 13 K HA 0.368 4.688 4.320 -0.000 0.000 0.270 13 K C -2.576 174.032 176.600 0.014 0.000 1.015 13 K CA -1.932 54.368 56.287 0.022 0.000 0.949 13 K CB 0.783 33.291 32.500 0.013 0.000 0.976 13 K HN 0.328 nan 8.250 nan 0.000 0.472 14 P HA -0.121 nan 4.420 nan 0.000 0.263 14 P C 0.356 177.659 177.300 0.004 0.000 1.175 14 P CA 0.846 63.956 63.100 0.017 0.000 0.761 14 P CB 0.389 32.101 31.700 0.020 0.000 0.794 15 S N -0.159 115.541 115.700 0.000 0.000 2.857 15 S HA -0.210 4.260 4.470 -0.000 0.000 0.268 15 S C 0.615 175.204 174.600 -0.018 0.000 1.297 15 S CA 0.920 59.115 58.200 -0.008 0.000 1.280 15 S CB -1.754 61.442 63.200 -0.007 0.000 1.562 15 S HN 0.461 nan 8.310 nan 0.000 0.661 16 Q N 1.112 120.899 119.800 -0.022 0.000 2.394 16 Q HA 0.772 5.112 4.340 -0.000 0.000 0.166 16 Q C 0.087 176.057 176.000 -0.050 0.000 1.037 16 Q CA -0.200 55.582 55.803 -0.034 0.000 1.023 16 Q CB 0.503 29.221 28.738 -0.032 0.000 2.067 16 Q HN 0.491 nan 8.270 nan 0.000 0.502 17 S N 0.144 115.803 115.700 -0.068 0.000 2.513 17 S HA 0.530 5.000 4.470 -0.000 0.000 0.299 17 S C -0.648 173.878 174.600 -0.124 0.000 1.087 17 S CA -0.720 57.423 58.200 -0.095 0.000 1.012 17 S CB 1.227 64.368 63.200 -0.100 0.000 1.044 17 S HN 0.435 nan 8.310 nan 0.000 0.485 18 L N 2.308 123.429 121.223 -0.169 0.000 2.326 18 L HA 0.650 4.990 4.340 -0.000 0.000 0.278 18 L C -0.421 176.290 176.870 -0.266 0.000 1.092 18 L CA 0.192 54.885 54.840 -0.245 0.000 0.810 18 L CB 1.180 43.028 42.059 -0.353 0.000 1.153 18 L HN 0.567 nan 8.230 nan 0.000 0.439 19 S N 5.589 121.137 115.700 -0.253 0.000 2.756 19 S HA 0.630 5.100 4.470 -0.000 0.000 0.303 19 S C -0.711 173.756 174.600 -0.222 0.000 1.135 19 S CA -0.565 57.500 58.200 -0.224 0.000 1.066 19 S CB 0.691 63.799 63.200 -0.153 0.000 1.008 19 S HN 0.550 nan 8.310 nan 0.000 0.482 20 L N 2.373 123.420 121.223 -0.293 0.000 2.323 20 L HA 0.711 5.051 4.340 -0.000 0.000 0.265 20 L C -0.166 176.693 176.870 -0.019 0.000 1.012 20 L CA -0.775 53.925 54.840 -0.234 0.000 0.820 20 L CB 2.506 44.285 42.059 -0.466 0.000 1.334 20 L HN 0.397 nan 8.230 nan 0.000 0.427 21 T N 0.083 114.690 114.554 0.087 0.000 2.861 21 T HA 0.305 4.655 4.350 -0.000 0.000 0.287 21 T C -1.271 173.413 174.700 -0.027 0.000 1.003 21 T CA -0.335 61.812 62.100 0.077 0.000 0.977 21 T CB 1.686 70.632 68.868 0.130 0.000 0.996 21 T HN 0.579 nan 8.240 nan 0.000 0.448 22 c N 3.689 122.065 118.600 -0.374 0.000 2.301 22 c HA 0.673 5.243 4.570 -0.000 0.000 0.323 22 c C 0.265 174.036 174.090 -0.532 0.000 1.265 22 c CA -0.252 55.712 56.329 -0.608 0.000 1.503 22 c CB -0.618 41.033 42.510 -1.431 0.000 2.195 22 c HN 0.931 nan 8.230 nan 0.000 0.477 23 T N 5.587 119.974 114.554 -0.278 0.000 2.744 23 T HA 0.437 4.787 4.350 -0.000 0.000 0.291 23 T C -0.201 174.433 174.700 -0.111 0.000 0.957 23 T CA -0.222 61.779 62.100 -0.166 0.000 1.002 23 T CB 1.015 69.829 68.868 -0.089 0.000 0.919 23 T HN 0.546 nan 8.240 nan 0.000 0.468 24 V N 4.728 124.606 119.914 -0.060 0.000 2.427 24 V HA 0.660 4.780 4.120 -0.000 0.000 0.286 24 V C 0.605 176.701 176.094 0.002 0.000 1.034 24 V CA -0.722 61.567 62.300 -0.018 0.000 0.893 24 V CB 1.502 33.340 31.823 0.026 0.000 0.982 24 V HN 1.100 nan 8.190 nan 0.000 0.452 25 T N 0.268 114.825 114.554 0.005 0.000 2.916 25 T HA 0.702 5.052 4.350 -0.000 0.000 0.292 25 T C 0.759 175.488 174.700 0.048 0.000 1.055 25 T CA 0.023 62.136 62.100 0.023 0.000 1.009 25 T CB 1.798 70.674 68.868 0.012 0.000 1.118 25 T HN 1.684 nan 8.240 nan 0.000 0.497 26 G N -0.127 108.707 108.800 0.058 0.000 2.179 26 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 26 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 26 G C -0.245 174.765 174.900 0.183 0.000 0.977 26 G CA 0.584 45.738 45.100 0.091 0.000 0.641 26 G HN 1.159 nan 8.290 nan 0.000 0.533 27 Y N -0.304 119.990 120.300 -0.010 0.000 2.521 27 Y HA 0.521 5.071 4.550 0.000 0.000 0.328 27 Y C -0.088 175.817 175.900 0.008 0.000 1.151 27 Y CA -0.228 57.877 58.100 0.008 0.000 1.054 27 Y CB 1.528 39.982 38.460 -0.011 0.000 1.338 27 Y HN 0.499 nan 8.280 nan 0.000 0.453 28 S N 4.511 120.233 115.700 0.037 0.000 2.545 28 S HA 0.266 4.736 4.470 -0.000 0.000 0.275 28 S C 1.094 175.812 174.600 0.197 0.000 1.299 28 S CA -0.399 57.849 58.200 0.081 0.000 1.048 28 S CB 0.173 63.374 63.200 0.003 0.000 0.938 28 S HN 0.696 nan 8.310 nan 0.000 0.496 29 I N 2.602 123.260 120.570 0.147 0.000 3.334 29 I HA 0.074 4.244 4.170 -0.000 0.000 0.282 29 I C 1.329 177.551 176.117 0.176 0.000 1.313 29 I CA 0.817 62.208 61.300 0.152 0.000 1.396 29 I CB -0.835 37.233 38.000 0.112 0.000 1.054 29 I HN 0.698 nan 8.210 nan 0.000 0.495 30 T N -2.509 112.144 114.554 0.164 0.000 3.188 30 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 30 T C 0.535 175.362 174.700 0.212 0.000 1.077 30 T CA -0.347 61.862 62.100 0.183 0.000 0.967 30 T CB -0.241 68.700 68.868 0.122 0.000 1.006 30 T HN 0.226 nan 8.240 nan 0.000 0.552 31 S N 1.540 117.361 115.700 0.202 0.000 2.502 31 S HA 0.487 4.957 4.470 -0.000 0.000 0.304 31 S C -0.143 174.490 174.600 0.056 0.000 1.097 31 S CA -0.667 57.570 58.200 0.062 0.000 1.045 31 S CB 1.417 64.666 63.200 0.082 0.000 1.019 31 S HN 0.352 nan 8.310 nan 0.000 0.481 32 D N 0.365 120.438 120.400 -0.546 0.000 2.527 32 D HA -0.196 4.444 4.640 -0.000 0.000 0.160 32 D C -0.095 176.088 176.300 -0.196 0.000 1.646 32 D CA 1.965 55.688 54.000 -0.463 0.000 1.652 32 D CB -0.841 39.835 40.800 -0.206 0.000 1.337 32 D HN 0.490 nan 8.370 nan 0.000 0.432 33 F N 0.736 120.714 119.950 0.047 0.000 2.408 33 F HA 0.635 5.161 4.527 -0.000 0.000 0.325 33 F C 1.179 177.072 175.800 0.155 0.000 1.082 33 F CA -0.041 58.002 58.000 0.073 0.000 1.032 33 F CB 1.139 40.097 39.000 -0.069 0.000 1.259 33 F HN -0.003 nan 8.300 nan 0.000 0.503 34 A N 1.053 124.069 122.820 0.328 0.000 2.806 34 A HA 0.788 5.108 4.320 -0.000 0.000 0.254 34 A C -0.872 176.716 177.584 0.007 0.000 1.437 34 A CA -0.529 51.590 52.037 0.136 0.000 0.903 34 A CB 0.843 19.876 19.000 0.055 0.000 1.609 34 A HN 0.805 nan 8.150 nan 0.000 0.505 35 N N -2.646 115.925 118.700 -0.215 0.000 4.107 35 N HA 0.106 4.846 4.740 -0.000 0.000 0.213 35 N C -2.298 173.088 175.510 -0.206 0.000 1.216 35 N CA -0.256 52.791 53.050 -0.005 0.000 0.925 35 N CB 0.577 39.158 38.487 0.156 0.000 1.541 35 N HN 0.638 nan 8.380 nan 0.000 0.524 36 W N 1.832 123.193 121.300 0.102 0.000 2.429 36 W HA 0.701 5.361 4.660 0.000 0.000 0.314 36 W C -0.062 176.430 176.519 -0.044 0.000 1.062 36 W CA -0.434 56.946 57.345 0.059 0.000 1.211 36 W CB 1.013 30.513 29.460 0.067 0.000 1.305 36 W HN 0.245 nan 8.180 nan 0.000 0.476 37 I N 4.120 124.838 120.570 0.246 0.000 2.647 37 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 37 I C -0.299 175.928 176.117 0.184 0.000 1.078 37 I CA -1.425 59.976 61.300 0.169 0.000 1.048 37 I CB 2.057 40.105 38.000 0.079 0.000 1.239 37 I HN 0.403 nan 8.210 nan 0.000 0.421 38 R N 4.123 124.615 120.500 -0.013 0.000 2.750 38 R HA 0.667 5.007 4.340 -0.000 0.000 0.281 38 R C -1.284 174.860 176.300 -0.261 0.000 0.972 38 R CA -0.943 54.960 56.100 -0.329 0.000 0.912 38 R CB 2.163 31.870 30.300 -0.987 0.000 1.187 38 R HN 0.583 nan 8.270 nan 0.000 0.464 39 Q N 2.322 121.984 119.800 -0.230 0.000 2.322 39 Q HA 0.355 4.695 4.340 -0.000 0.000 0.265 39 Q C -1.549 174.290 176.000 -0.270 0.000 0.985 39 Q CA -0.722 55.017 55.803 -0.106 0.000 0.849 39 Q CB 1.180 30.030 28.738 0.186 0.000 1.274 39 Q HN 0.532 nan 8.270 nan 0.000 0.449 40 F N 4.411 124.389 119.950 0.047 0.000 2.371 40 F HA 0.308 4.835 4.527 0.000 0.000 0.329 40 F C -1.305 174.528 175.800 0.055 0.000 1.107 40 F CA -2.016 56.007 58.000 0.038 0.000 1.137 40 F CB 0.641 39.664 39.000 0.038 0.000 1.214 40 F HN 0.623 nan 8.300 nan 0.000 0.536 41 P HA -0.220 nan 4.420 nan 0.000 0.218 41 P C 1.685 179.078 177.300 0.156 0.000 1.154 41 P CA 2.312 65.520 63.100 0.181 0.000 0.872 41 P CB -0.045 31.760 31.700 0.175 0.000 0.790 42 G N -1.288 107.613 108.800 0.168 0.000 2.476 42 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 42 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 42 G C 0.903 175.874 174.900 0.120 0.000 1.164 42 G CA 1.364 46.536 45.100 0.121 0.000 0.768 42 G HN 0.261 nan 8.290 nan 0.000 0.560 43 N N -1.857 116.936 118.700 0.155 0.000 3.041 43 N HA -0.104 4.636 4.740 -0.000 0.000 0.196 43 N C 0.145 175.743 175.510 0.145 0.000 0.968 43 N CA 0.517 53.647 53.050 0.133 0.000 1.071 43 N CB -0.995 37.546 38.487 0.089 0.000 1.012 43 N HN 0.587 nan 8.380 nan 0.000 0.527 44 K N 1.930 122.449 120.400 0.198 0.000 2.412 44 K HA 0.218 4.538 4.320 -0.000 0.000 0.281 44 K C -0.162 176.590 176.600 0.253 0.000 1.027 44 K CA 0.161 56.578 56.287 0.217 0.000 0.989 44 K CB 0.474 33.113 32.500 0.232 0.000 0.935 44 K HN 0.114 nan 8.250 nan 0.000 0.475 45 L N 3.919 125.261 121.223 0.198 0.000 2.289 45 L HA 0.318 4.658 4.340 -0.000 0.000 0.285 45 L C 0.020 177.025 176.870 0.225 0.000 1.049 45 L CA -0.293 54.661 54.840 0.190 0.000 0.804 45 L CB 1.400 43.571 42.059 0.187 0.000 1.195 45 L HN 0.736 nan 8.230 nan 0.000 0.428 46 E N 2.756 123.077 120.200 0.201 0.000 2.199 46 E HA 0.135 4.485 4.350 -0.000 0.000 0.265 46 E C -1.586 175.163 176.600 0.249 0.000 0.882 46 E CA -0.849 55.697 56.400 0.243 0.000 0.759 46 E CB 1.401 31.269 29.700 0.281 0.000 1.148 46 E HN 0.503 nan 8.360 nan 0.000 0.412 47 W N 6.793 128.169 121.300 0.127 0.000 2.303 47 W HA 0.154 4.814 4.660 -0.000 0.000 0.318 47 W C 0.123 176.728 176.519 0.143 0.000 1.362 47 W CA 0.008 57.427 57.345 0.122 0.000 1.234 47 W CB 0.669 30.195 29.460 0.110 0.000 1.248 47 W HN 0.709 nan 8.180 nan 0.000 0.546 48 M N 4.674 123.932 119.600 -0.569 0.000 2.556 48 M HA 0.341 4.821 4.480 -0.000 0.000 0.264 48 M C 1.035 176.730 176.300 -1.009 0.000 1.163 48 M CA 1.179 56.169 55.300 -0.517 0.000 1.186 48 M CB 0.088 32.603 32.600 -0.142 0.000 1.321 48 M HN 0.589 nan 8.290 nan 0.000 0.485 49 G N -0.515 107.487 108.800 -1.330 0.000 2.313 49 G HA2 0.373 4.333 3.960 -0.000 0.000 0.296 49 G HA3 0.373 4.333 3.960 -0.000 0.000 0.296 49 G C -2.307 172.553 174.900 -0.068 0.000 1.356 49 G CA -0.855 43.698 45.100 -0.910 0.000 0.833 49 G HN 0.248 nan 8.290 nan 0.000 0.552 50 Y N -1.416 119.003 120.300 0.198 0.000 2.615 50 Y HA 0.872 5.422 4.550 0.000 0.000 0.341 50 Y C -1.022 174.965 175.900 0.145 0.000 1.089 50 Y CA -2.078 56.152 58.100 0.216 0.000 1.049 50 Y CB 1.740 40.408 38.460 0.346 0.000 1.296 50 Y HN 0.785 nan 8.280 nan 0.000 0.470 51 I N 3.625 124.390 120.570 0.325 0.000 2.466 51 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 51 I C -1.205 175.005 176.117 0.155 0.000 1.026 51 I CA -0.732 60.712 61.300 0.239 0.000 1.078 51 I CB 1.217 39.296 38.000 0.131 0.000 1.249 51 I HN 0.968 nan 8.210 nan 0.000 0.429 52 N N 5.440 124.230 118.700 0.149 0.000 2.476 52 N HA 0.098 4.838 4.740 -0.000 0.000 0.287 52 N C 0.626 176.040 175.510 -0.160 0.000 1.262 52 N CA 0.039 53.026 53.050 -0.106 0.000 0.980 52 N CB 0.014 38.193 38.487 -0.514 0.000 1.163 52 N HN 0.669 nan 8.380 nan 0.000 0.592 53 Y N -2.017 118.193 120.300 -0.149 0.000 2.333 53 Y HA 0.018 4.569 4.550 0.000 0.000 0.290 53 Y C 1.711 177.569 175.900 -0.070 0.000 1.144 53 Y CA 1.123 59.179 58.100 -0.072 0.000 1.228 53 Y CB -0.876 37.557 38.460 -0.045 0.000 0.985 53 Y HN 0.451 nan 8.280 nan 0.000 0.542 54 S N -1.033 114.278 115.700 -0.647 0.000 2.575 54 S HA 0.471 4.941 4.470 -0.000 0.000 0.215 54 S C 1.659 176.177 174.600 -0.136 0.000 0.966 54 S CA 0.087 58.081 58.200 -0.344 0.000 0.911 54 S CB -0.102 62.791 63.200 -0.511 0.000 0.780 54 S HN 0.999 nan 8.310 nan 0.000 0.514 55 G N 0.870 109.625 108.800 -0.075 0.000 2.213 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 55 G C -0.130 174.821 174.900 0.085 0.000 0.991 55 G CA -0.132 44.984 45.100 0.027 0.000 0.629 55 G HN 0.606 nan 8.290 nan 0.000 0.517 56 F N 3.664 123.554 119.950 -0.100 0.000 2.495 56 F HA 0.564 5.091 4.527 -0.000 0.000 0.365 56 F C 0.969 176.833 175.800 0.106 0.000 1.090 56 F CA 0.733 58.721 58.000 -0.020 0.000 1.235 56 F CB 1.014 39.959 39.000 -0.092 0.000 1.119 56 F HN 0.329 nan 8.300 nan 0.000 0.562 57 T N 2.092 116.398 114.554 -0.413 0.000 2.940 57 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 57 T C -0.658 173.662 174.700 -0.633 0.000 1.045 57 T CA -0.827 61.083 62.100 -0.317 0.000 1.018 57 T CB 1.615 70.401 68.868 -0.136 0.000 1.151 57 T HN 0.737 nan 8.240 nan 0.000 0.529 58 S N 0.381 115.704 115.700 -0.628 0.000 2.535 58 S HA 0.535 5.005 4.470 -0.000 0.000 0.272 58 S C -1.637 172.765 174.600 -0.329 0.000 1.149 58 S CA -0.844 57.027 58.200 -0.548 0.000 0.888 58 S CB 0.895 63.715 63.200 -0.632 0.000 1.110 58 S HN 1.231 nan 8.310 nan 0.000 0.463 59 H N 1.936 120.890 119.070 -0.193 0.000 2.985 59 H HA 0.516 5.072 4.556 -0.000 0.000 0.360 59 H C -0.924 174.307 175.328 -0.162 0.000 1.221 59 H CA -0.946 54.898 56.048 -0.341 0.000 1.121 59 H CB 0.822 30.428 29.762 -0.260 0.000 1.854 59 H HN 0.537 nan 8.280 nan 0.000 0.551 60 N N 1.494 120.116 118.700 -0.130 0.000 2.447 60 N HA 0.029 4.769 4.740 -0.000 0.000 0.263 60 N C -1.732 173.892 175.510 0.190 0.000 1.226 60 N CA -1.347 51.783 53.050 0.133 0.000 0.906 60 N CB 1.019 39.565 38.487 0.098 0.000 1.060 60 N HN 0.427 nan 8.380 nan 0.000 0.468 61 P HA -0.084 nan 4.420 nan 0.000 0.225 61 P C 1.149 178.519 177.300 0.117 0.000 1.148 61 P CA 0.877 64.055 63.100 0.130 0.000 0.779 61 P CB 0.085 31.837 31.700 0.087 0.000 0.780 62 S N -0.716 115.054 115.700 0.118 0.000 2.442 62 S HA -0.086 4.384 4.470 -0.000 0.000 0.236 62 S C 1.563 176.211 174.600 0.080 0.000 1.007 62 S CA 0.948 59.205 58.200 0.096 0.000 0.965 62 S CB -1.361 61.904 63.200 0.109 0.000 0.773 62 S HN 0.160 nan 8.310 nan 0.000 0.504 63 L N 0.274 121.544 121.223 0.079 0.000 2.607 63 L HA 0.273 4.613 4.340 -0.000 0.000 0.228 63 L C 0.858 177.730 176.870 0.004 0.000 1.123 63 L CA -0.329 54.529 54.840 0.030 0.000 0.890 63 L CB -0.274 41.774 42.059 -0.019 0.000 1.103 63 L HN 0.123 nan 8.230 nan 0.000 0.468 64 K N 2.217 122.651 120.400 0.057 0.000 2.326 64 K HA -0.244 4.076 4.320 -0.000 0.000 0.245 64 K C 1.167 177.774 176.600 0.011 0.000 1.229 64 K CA 1.172 57.503 56.287 0.073 0.000 1.238 64 K CB -0.139 32.400 32.500 0.065 0.000 0.730 64 K HN 0.554 nan 8.250 nan 0.000 0.524 65 S N 1.817 117.497 115.700 -0.033 0.000 2.596 65 S HA -0.237 4.233 4.470 -0.000 0.000 0.260 65 S C 0.788 175.319 174.600 -0.115 0.000 1.282 65 S CA 1.340 59.497 58.200 -0.071 0.000 1.357 65 S CB -0.960 62.229 63.200 -0.018 0.000 1.674 65 S HN 0.821 nan 8.310 nan 0.000 0.641 66 R N 0.488 120.915 120.500 -0.122 0.000 2.275 66 R HA 0.451 4.791 4.340 -0.000 0.000 0.199 66 R C 1.052 177.255 176.300 -0.161 0.000 0.989 66 R CA 1.110 57.143 56.100 -0.112 0.000 1.016 66 R CB 0.076 30.333 30.300 -0.073 0.000 0.918 66 R HN 0.756 nan 8.270 nan 0.000 0.473 67 I N 0.111 120.527 120.570 -0.256 0.000 2.474 67 I HA 0.213 4.383 4.170 -0.000 0.000 0.294 67 I C -1.030 174.914 176.117 -0.287 0.000 1.005 67 I CA -0.537 60.596 61.300 -0.278 0.000 1.113 67 I CB 2.007 39.816 38.000 -0.319 0.000 1.289 67 I HN -0.176 nan 8.210 nan 0.000 0.436 68 S N 7.633 123.221 115.700 -0.187 0.000 2.502 68 S HA 0.683 5.153 4.470 -0.000 0.000 0.304 68 S C -0.908 173.663 174.600 -0.048 0.000 1.097 68 S CA -0.631 57.502 58.200 -0.111 0.000 1.045 68 S CB 1.038 64.189 63.200 -0.083 0.000 1.019 68 S HN 0.517 nan 8.310 nan 0.000 0.481 69 I N 4.451 125.043 120.570 0.036 0.000 2.418 69 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 69 I C 0.113 176.356 176.117 0.210 0.000 1.008 69 I CA -0.459 60.946 61.300 0.176 0.000 1.104 69 I CB 2.148 40.293 38.000 0.242 0.000 1.264 69 I HN 0.744 nan 8.210 nan 0.000 0.438 70 T N 3.099 117.842 114.554 0.315 0.000 2.864 70 T HA 0.793 5.143 4.350 -0.000 0.000 0.289 70 T C -0.584 174.413 174.700 0.496 0.000 1.082 70 T CA -1.040 61.253 62.100 0.321 0.000 1.009 70 T CB 2.420 71.426 68.868 0.229 0.000 1.234 70 T HN 0.746 nan 8.240 nan 0.000 0.526 71 R N -0.122 120.634 120.500 0.427 0.000 2.774 71 R HA 0.648 4.988 4.340 -0.000 0.000 0.272 71 R C -1.991 174.574 176.300 0.442 0.000 1.000 71 R CA -0.841 55.517 56.100 0.430 0.000 0.906 71 R CB 1.806 32.261 30.300 0.258 0.000 1.227 71 R HN 0.633 nan 8.270 nan 0.000 0.468 72 D N 1.882 122.556 120.400 0.457 0.000 2.462 72 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 72 D C 0.627 177.043 176.300 0.194 0.000 1.122 72 D CA -0.334 53.863 54.000 0.328 0.000 0.864 72 D CB 1.999 43.040 40.800 0.401 0.000 1.098 72 D HN 0.707 nan 8.370 nan 0.000 0.541 73 T N -0.280 114.361 114.554 0.144 0.000 2.951 73 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 73 T C 1.824 176.577 174.700 0.088 0.000 1.073 73 T CA 1.237 63.402 62.100 0.108 0.000 1.134 73 T CB -0.071 68.852 68.868 0.091 0.000 0.884 73 T HN 0.260 nan 8.240 nan 0.000 0.479 74 S N 1.533 117.286 115.700 0.088 0.000 2.453 74 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 74 S C 1.816 176.457 174.600 0.069 0.000 1.005 74 S CA 0.342 58.583 58.200 0.068 0.000 0.949 74 S CB -0.380 62.856 63.200 0.060 0.000 0.774 74 S HN 0.606 nan 8.310 nan 0.000 0.510 75 K N 0.487 120.942 120.400 0.092 0.000 2.358 75 K HA 0.253 4.573 4.320 -0.000 0.000 0.197 75 K C 0.027 176.664 176.600 0.060 0.000 1.025 75 K CA 0.080 56.416 56.287 0.083 0.000 1.104 75 K CB -0.010 32.566 32.500 0.127 0.000 0.855 75 K HN 0.315 nan 8.250 nan 0.000 0.531 76 N N 2.482 121.221 118.700 0.066 0.000 2.740 76 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 76 N C -1.406 174.120 175.510 0.026 0.000 1.062 76 N CA 0.843 53.927 53.050 0.056 0.000 0.704 76 N CB -0.695 37.818 38.487 0.044 0.000 0.968 76 N HN 0.325 nan 8.380 nan 0.000 0.547 77 Q N -0.336 119.460 119.800 -0.007 0.000 2.413 77 Q HA 0.671 5.011 4.340 -0.000 0.000 0.276 77 Q C -0.568 175.270 176.000 -0.270 0.000 1.099 77 Q CA -0.968 54.703 55.803 -0.221 0.000 0.814 77 Q CB 1.535 30.044 28.738 -0.381 0.000 1.379 77 Q HN 0.294 nan 8.270 nan 0.000 0.436 78 F N -1.135 118.481 119.950 -0.557 0.000 2.611 78 F HA 0.857 5.384 4.527 -0.000 0.000 0.324 78 F C -1.404 174.098 175.800 -0.497 0.000 1.061 78 F CA -1.275 56.464 58.000 -0.435 0.000 0.954 78 F CB 1.089 40.043 39.000 -0.077 0.000 1.301 78 F HN 0.355 nan 8.300 nan 0.000 0.482 79 F N 1.265 121.500 119.950 0.474 0.000 2.599 79 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 79 F C -1.189 174.733 175.800 0.204 0.000 1.076 79 F CA -1.043 57.130 58.000 0.288 0.000 0.937 79 F CB 2.117 41.174 39.000 0.095 0.000 1.282 79 F HN 0.591 nan 8.300 nan 0.000 0.460 80 L N 2.546 123.645 121.223 -0.207 0.000 2.356 80 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 80 L C -0.887 175.743 176.870 -0.401 0.000 0.996 80 L CA -0.219 54.210 54.840 -0.685 0.000 0.822 80 L CB 1.650 42.635 42.059 -1.791 0.000 1.256 80 L HN 0.751 nan 8.230 nan 0.000 0.413 81 Q N 4.563 124.197 119.800 -0.277 0.000 2.387 81 Q HA 0.891 5.231 4.340 -0.000 0.000 0.273 81 Q C -1.777 174.087 176.000 -0.227 0.000 1.089 81 Q CA -0.670 54.994 55.803 -0.230 0.000 0.824 81 Q CB 2.534 31.178 28.738 -0.156 0.000 1.367 81 Q HN 0.805 nan 8.270 nan 0.000 0.443 82 V N -1.470 118.437 119.914 -0.012 0.000 3.121 82 V HA 0.651 4.771 4.120 -0.000 0.000 0.263 82 V C -1.078 175.030 176.094 0.023 0.000 1.795 82 V CA -0.215 62.090 62.300 0.008 0.000 0.979 82 V CB 0.977 32.799 31.823 -0.001 0.000 1.335 82 V HN 1.026 nan 8.190 nan 0.000 0.462 83 T N -2.114 112.467 114.554 0.046 0.000 2.831 83 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 83 T C 1.182 175.926 174.700 0.074 0.000 1.070 83 T CA 0.189 62.318 62.100 0.049 0.000 1.010 83 T CB 1.354 70.246 68.868 0.039 0.000 1.264 83 T HN 2.140 nan 8.240 nan 0.000 0.532 84 T N -1.090 113.507 114.554 0.072 0.000 2.803 84 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 84 T C 1.424 176.195 174.700 0.118 0.000 1.052 84 T CA 1.219 63.376 62.100 0.094 0.000 1.136 84 T CB -0.647 68.267 68.868 0.077 0.000 0.864 84 T HN 0.607 nan 8.240 nan 0.000 0.467 85 E N 1.675 121.931 120.200 0.094 0.000 2.331 85 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 85 E C 1.398 178.137 176.600 0.231 0.000 1.008 85 E CA 0.754 57.212 56.400 0.098 0.000 0.843 85 E CB -0.361 29.360 29.700 0.035 0.000 0.761 85 E HN 0.672 nan 8.360 nan 0.000 0.507 86 D N 0.049 120.589 120.400 0.235 0.000 2.339 86 D HA -0.004 4.636 4.640 -0.000 0.000 0.217 86 D C -0.078 176.414 176.300 0.320 0.000 1.050 86 D CA 0.175 54.362 54.000 0.312 0.000 0.856 86 D CB 0.224 41.151 40.800 0.212 0.000 0.922 86 D HN -0.044 nan 8.370 nan 0.000 0.518 87 T N 1.620 116.335 114.554 0.269 0.000 2.829 87 T HA 0.401 4.751 4.350 -0.000 0.000 0.293 87 T C 0.215 175.051 174.700 0.227 0.000 0.970 87 T CA 0.086 62.327 62.100 0.235 0.000 1.168 87 T CB 0.812 69.797 68.868 0.195 0.000 0.911 87 T HN 0.147 nan 8.240 nan 0.000 0.535 88 A N 3.404 126.323 122.820 0.166 0.000 2.511 88 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 88 A C -0.413 177.143 177.584 -0.047 0.000 1.098 88 A CA -1.004 50.987 52.037 -0.077 0.000 0.643 88 A CB 0.854 19.492 19.000 -0.602 0.000 1.302 88 A HN 0.526 nan 8.150 nan 0.000 0.446 89 T N 1.390 115.833 114.554 -0.186 0.000 2.743 89 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 89 T C -1.220 173.253 174.700 -0.378 0.000 0.945 89 T CA 0.604 62.586 62.100 -0.198 0.000 1.030 89 T CB -0.191 68.553 68.868 -0.206 0.000 0.912 89 T HN 0.317 nan 8.240 nan 0.000 0.483 90 Y N 2.372 122.521 120.300 -0.252 0.000 2.328 90 Y HA 0.466 5.016 4.550 -0.000 0.000 0.337 90 Y C -0.331 175.497 175.900 -0.119 0.000 1.008 90 Y CA -0.883 57.164 58.100 -0.088 0.000 1.129 90 Y CB 0.868 39.304 38.460 -0.040 0.000 1.185 90 Y HN 0.576 nan 8.280 nan 0.000 0.476 91 Y N 1.798 122.294 120.300 0.326 0.000 2.393 91 Y HA 0.504 5.054 4.550 -0.000 0.000 0.341 91 Y C 0.057 176.030 175.900 0.122 0.000 0.988 91 Y CA -1.418 56.842 58.100 0.266 0.000 1.078 91 Y CB 1.245 39.913 38.460 0.346 0.000 1.203 91 Y HN 0.680 nan 8.280 nan 0.000 0.453 92 c N 0.869 119.472 118.600 0.004 0.000 2.370 92 c HA 0.994 5.564 4.570 -0.000 0.000 0.354 92 c C 0.042 173.960 174.090 -0.286 0.000 1.218 92 c CA -0.822 55.200 56.329 -0.512 0.000 2.154 92 c CB 0.069 41.964 42.510 -1.026 0.000 2.391 92 c HN 0.999 nan 8.230 nan 0.000 0.540 93 A N 1.826 124.422 122.820 -0.372 0.000 2.465 93 A HA 0.796 5.116 4.320 -0.000 0.000 0.292 93 A C -0.261 177.131 177.584 -0.320 0.000 1.041 93 A CA 0.253 51.979 52.037 -0.518 0.000 0.718 93 A CB 0.701 18.903 19.000 -1.330 0.000 1.266 93 A HN 1.858 nan 8.150 nan 0.000 0.403 94 G N 0.678 109.343 108.800 -0.225 0.000 2.356 94 G HA2 0.601 4.561 3.960 -0.000 0.000 0.322 94 G HA3 0.601 4.561 3.960 -0.000 0.000 0.322 94 G C -1.139 173.844 174.900 0.138 0.000 1.125 94 G CA -0.355 44.664 45.100 -0.134 0.000 0.885 94 G HN 0.575 nan 8.290 nan 0.000 0.467 95 L N 1.229 122.621 121.223 0.282 0.000 2.386 95 L HA 0.405 4.745 4.340 -0.000 0.000 0.271 95 L C 0.225 177.170 176.870 0.125 0.000 0.993 95 L CA -0.564 54.403 54.840 0.212 0.000 0.819 95 L CB 2.189 44.280 42.059 0.053 0.000 1.294 95 L HN 0.391 nan 8.230 nan 0.000 0.414 96 L N 3.297 124.413 121.223 -0.177 0.000 2.534 96 L HA -0.101 4.239 4.340 -0.000 0.000 0.271 96 L C 1.231 178.059 176.870 -0.070 0.000 1.178 96 L CA 0.343 54.957 54.840 -0.378 0.000 0.907 96 L CB 0.327 42.180 42.059 -0.343 0.000 1.164 96 L HN 0.817 nan 8.230 nan 0.000 0.482 97 W N 3.422 124.626 121.300 -0.160 0.000 2.313 97 W HA -0.319 4.341 4.660 -0.000 0.000 0.293 97 W C 1.843 178.339 176.519 -0.038 0.000 1.216 97 W CA 1.793 59.102 57.345 -0.061 0.000 1.223 97 W CB -0.046 29.474 29.460 0.100 0.000 1.138 97 W HN 0.681 nan 8.180 nan 0.000 0.535 98 Y N 1.863 122.147 120.300 -0.027 0.000 2.220 98 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 98 Y C 1.976 177.783 175.900 -0.154 0.000 1.129 98 Y CA 2.856 60.907 58.100 -0.082 0.000 1.161 98 Y CB -0.339 38.089 38.460 -0.054 0.000 0.997 98 Y HN 0.104 nan 8.280 nan 0.000 0.522 99 D N -2.576 117.735 120.400 -0.149 0.000 3.001 99 D HA 0.274 4.914 4.640 -0.000 0.000 0.183 99 D C 1.010 177.214 176.300 -0.160 0.000 1.502 99 D CA 0.741 54.609 54.000 -0.220 0.000 1.490 99 D CB -0.653 40.110 40.800 -0.061 0.000 1.274 99 D HN 0.186 nan 8.370 nan 0.000 0.269 100 A N 0.453 123.306 122.820 0.055 0.000 3.031 100 A HA 0.153 4.473 4.320 -0.000 0.000 0.244 100 A C 1.147 178.846 177.584 0.191 0.000 1.341 100 A CA 0.889 52.992 52.037 0.110 0.000 0.943 100 A CB -2.467 16.594 19.000 0.101 0.000 1.122 100 A HN 1.125 nan 8.150 nan 0.000 0.760 101 G N 0.224 109.130 108.800 0.178 0.000 2.109 101 G HA2 0.435 4.395 3.960 -0.000 0.000 0.249 101 G HA3 0.435 4.395 3.960 -0.000 0.000 0.249 101 G C 0.150 175.224 174.900 0.289 0.000 1.126 101 G CA 0.990 46.239 45.100 0.248 0.000 0.923 101 G HN 1.487 nan 8.290 nan 0.000 0.439 102 S N 2.021 117.871 115.700 0.250 0.000 2.672 102 S HA 0.523 4.993 4.470 -0.000 0.000 0.291 102 S C -1.162 173.588 174.600 0.250 0.000 1.145 102 S CA -0.669 57.667 58.200 0.226 0.000 1.013 102 S CB 1.172 64.402 63.200 0.049 0.000 1.017 102 S HN 0.612 nan 8.310 nan 0.000 0.487 103 W N 1.486 122.777 121.300 -0.015 0.000 2.639 103 W HA 0.727 5.387 4.660 -0.000 0.000 0.347 103 W C 0.814 177.357 176.519 0.040 0.000 1.067 103 W CA -0.830 56.521 57.345 0.010 0.000 1.218 103 W CB 0.563 30.012 29.460 -0.020 0.000 1.393 103 W HN 0.838 nan 8.180 nan 0.000 0.557 104 G N 1.083 110.049 108.800 0.276 0.000 2.570 104 G HA2 0.127 4.087 3.960 -0.000 0.000 0.276 104 G HA3 0.127 4.087 3.960 -0.000 0.000 0.276 104 G C 0.832 175.899 174.900 0.279 0.000 1.346 104 G CA -0.208 45.005 45.100 0.188 0.000 1.034 104 G HN 0.535 nan 8.290 nan 0.000 0.512 105 Q N -0.535 119.371 119.800 0.177 0.000 2.224 105 Q HA 0.182 4.522 4.340 -0.000 0.000 0.203 105 Q C 0.903 177.016 176.000 0.189 0.000 0.970 105 Q CA 1.259 57.162 55.803 0.165 0.000 0.865 105 Q CB -0.416 28.368 28.738 0.076 0.000 0.922 105 Q HN 1.875 nan 8.270 nan 0.000 0.445 106 G N 0.331 109.182 108.800 0.085 0.000 2.911 106 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 106 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 106 G C -1.045 173.736 174.900 -0.198 0.000 1.136 106 G CA -0.123 44.760 45.100 -0.362 0.000 0.764 106 G HN 0.360 nan 8.290 nan 0.000 0.626 107 T N 1.408 115.852 114.554 -0.183 0.000 2.881 107 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 107 T C -0.110 174.561 174.700 -0.049 0.000 1.000 107 T CA -0.470 61.584 62.100 -0.076 0.000 0.978 107 T CB 1.229 70.080 68.868 -0.029 0.000 0.997 107 T HN 1.622 nan 8.240 nan 0.000 0.443 108 L N 6.296 127.489 121.223 -0.050 0.000 2.331 108 L HA 0.700 5.040 4.340 -0.000 0.000 0.278 108 L C -0.978 175.892 176.870 -0.000 0.000 1.106 108 L CA 0.118 54.949 54.840 -0.015 0.000 0.824 108 L CB 0.854 42.889 42.059 -0.040 0.000 1.142 108 L HN 0.472 nan 8.230 nan 0.000 0.443 109 V N 4.329 124.286 119.914 0.072 0.000 2.444 109 V HA 0.446 4.566 4.120 -0.000 0.000 0.294 109 V C -0.052 176.074 176.094 0.053 0.000 1.022 109 V CA -0.519 61.784 62.300 0.006 0.000 0.850 109 V CB 1.737 33.486 31.823 -0.125 0.000 0.992 109 V HN 0.864 nan 8.190 nan 0.000 0.426 110 T N 4.473 119.034 114.554 0.012 0.000 2.767 110 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 110 T C -0.191 174.554 174.700 0.075 0.000 0.973 110 T CA -0.313 61.821 62.100 0.056 0.000 0.996 110 T CB 1.456 70.327 68.868 0.006 0.000 0.927 110 T HN 0.330 nan 8.240 nan 0.000 0.456 111 V N 3.848 123.827 119.914 0.107 0.000 2.334 111 V HA 0.655 4.775 4.120 -0.000 0.000 0.267 111 V C 0.170 176.342 176.094 0.130 0.000 1.040 111 V CA -0.215 62.142 62.300 0.095 0.000 0.866 111 V CB 0.711 32.582 31.823 0.080 0.000 1.019 111 V HN 0.942 nan 8.190 nan 0.000 0.468 112 S N 3.631 119.420 115.700 0.148 0.000 2.537 112 S HA 0.659 5.129 4.470 -0.000 0.000 0.271 112 S C 0.520 175.196 174.600 0.128 0.000 1.148 112 S CA 0.216 58.517 58.200 0.169 0.000 0.868 112 S CB 2.037 65.438 63.200 0.336 0.000 1.115 112 S HN 0.834 nan 8.310 nan 0.000 0.461 113 A N 2.159 125.016 122.820 0.061 0.000 2.208 113 A HA 0.660 4.980 4.320 -0.000 0.000 0.209 113 A C 1.174 178.755 177.584 -0.006 0.000 1.161 113 A CA 0.730 52.783 52.037 0.027 0.000 0.782 113 A CB -0.836 18.164 19.000 -0.000 0.000 0.816 113 A HN 1.389 nan 8.150 nan 0.000 0.477 114 A N 0.938 123.717 122.820 -0.068 0.000 2.425 114 A HA 0.427 4.747 4.320 -0.000 0.000 0.242 114 A C 0.539 178.075 177.584 -0.080 0.000 1.077 114 A CA 0.003 51.874 52.037 -0.277 0.000 0.781 114 A CB 0.033 18.485 19.000 -0.913 0.000 1.020 114 A HN 0.610 nan 8.150 nan 0.000 0.494 115 K N 0.828 121.174 120.400 -0.089 0.000 2.118 115 K HA 0.425 4.745 4.320 -0.000 0.000 0.267 115 K C -0.626 176.135 176.600 0.269 0.000 0.991 115 K CA -0.348 55.991 56.287 0.087 0.000 0.916 115 K CB 0.596 33.120 32.500 0.040 0.000 1.041 115 K HN 0.411 nan 8.250 nan 0.000 0.455 116 T N 2.697 117.429 114.554 0.297 0.000 2.829 116 T HA 0.057 4.407 4.350 -0.000 0.000 0.293 116 T C -0.569 174.292 174.700 0.269 0.000 0.970 116 T CA 0.180 62.478 62.100 0.330 0.000 1.168 116 T CB 0.136 69.127 68.868 0.206 0.000 0.911 116 T HN 0.574 nan 8.240 nan 0.000 0.535 117 T N 3.103 117.855 114.554 0.330 0.000 2.841 117 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 117 T C 0.223 175.046 174.700 0.204 0.000 0.991 117 T CA -0.721 61.511 62.100 0.220 0.000 0.966 117 T CB 1.482 70.451 68.868 0.169 0.000 0.962 117 T HN 0.719 nan 8.240 nan 0.000 0.438 118 A N 5.244 128.156 122.820 0.155 0.000 2.407 118 A HA 0.632 4.951 4.320 -0.000 0.000 0.248 118 A C -2.056 175.524 177.584 -0.007 0.000 1.082 118 A CA -1.136 50.955 52.037 0.091 0.000 0.785 118 A CB -0.236 18.822 19.000 0.097 0.000 1.020 118 A HN 0.557 nan 8.150 nan 0.000 0.489 119 P HA 0.267 nan 4.420 nan 0.000 0.279 119 P C -0.678 176.548 177.300 -0.122 0.000 1.252 119 P CA -0.341 62.710 63.100 -0.082 0.000 0.811 119 P CB 1.107 32.681 31.700 -0.210 0.000 1.035 120 S N 0.197 115.790 115.700 -0.178 0.000 2.480 120 S HA 0.345 4.815 4.470 -0.000 0.000 0.286 120 S C -0.006 174.246 174.600 -0.580 0.000 1.180 120 S CA -0.609 57.353 58.200 -0.396 0.000 1.075 120 S CB 0.666 63.568 63.200 -0.496 0.000 0.996 120 S HN 0.203 nan 8.310 nan 0.000 0.487 121 V N 4.740 124.340 119.914 -0.523 0.000 2.334 121 V HA 0.361 4.481 4.120 -0.000 0.000 0.281 121 V C -1.264 174.624 176.094 -0.342 0.000 1.016 121 V CA -0.632 61.444 62.300 -0.373 0.000 0.832 121 V CB -0.034 31.657 31.823 -0.219 0.000 0.999 121 V HN 0.755 nan 8.190 nan 0.000 0.439 122 Y N 6.465 126.777 120.300 0.019 0.000 2.360 122 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 122 Y C -2.064 173.866 175.900 0.050 0.000 1.039 122 Y CA -3.290 54.831 58.100 0.035 0.000 1.109 122 Y CB 1.533 40.017 38.460 0.040 0.000 1.201 122 Y HN 0.405 nan 8.280 nan 0.000 0.458 123 P HA 0.259 nan 4.420 nan 0.000 0.284 123 P C -0.966 176.439 177.300 0.175 0.000 1.253 123 P CA -0.236 62.975 63.100 0.184 0.000 0.800 123 P CB 1.411 33.213 31.700 0.169 0.000 0.961 124 L N 2.237 123.562 121.223 0.169 0.000 2.356 124 L HA 0.520 4.860 4.340 -0.000 0.000 0.264 124 L C 0.588 177.511 176.870 0.089 0.000 1.029 124 L CA -0.803 54.112 54.840 0.124 0.000 0.897 124 L CB 1.045 43.178 42.059 0.124 0.000 1.256 124 L HN 0.353 nan 8.230 nan 0.000 0.444 125 A N 4.923 127.802 122.820 0.098 0.000 2.331 125 A HA 0.751 5.071 4.320 -0.000 0.000 0.283 125 A C -2.209 175.420 177.584 0.074 0.000 1.142 125 A CA -1.219 50.882 52.037 0.107 0.000 0.812 125 A CB 0.078 19.194 19.000 0.194 0.000 1.074 125 A HN 0.386 nan 8.150 nan 0.000 0.497 126 P HA 0.258 nan 4.420 nan 0.000 0.271 126 P C 0.100 177.454 177.300 0.090 0.000 1.216 126 P CA -0.130 62.995 63.100 0.041 0.000 0.776 126 P CB 0.677 32.380 31.700 0.005 0.000 0.881 127 V N 0.840 120.790 119.914 0.060 0.000 2.740 127 V HA -0.004 4.116 4.120 -0.000 0.000 0.303 127 V C 1.601 177.736 176.094 0.069 0.000 1.054 127 V CA -0.317 62.019 62.300 0.059 0.000 1.106 127 V CB -0.448 31.398 31.823 0.038 0.000 0.957 127 V HN 0.711 nan 8.190 nan 0.000 0.486 128 C N 4.006 123.347 119.300 0.068 0.000 2.353 128 C HA -0.173 4.287 4.460 -0.000 0.000 0.272 128 C C 2.802 177.825 174.990 0.056 0.000 1.165 128 C CA 2.252 61.309 59.018 0.066 0.000 1.786 128 C CB -1.767 26.000 27.740 0.046 0.000 2.071 128 C HN 1.215 nan 8.230 nan 0.000 0.451 129 G N -0.926 107.899 108.800 0.041 0.000 2.479 129 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.220 129 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.220 129 G C 0.393 175.313 174.900 0.034 0.000 1.115 129 G CA 0.954 46.073 45.100 0.033 0.000 0.757 129 G HN 0.525 nan 8.290 nan 0.000 0.560 134 T N 0.089 114.675 114.554 0.053 0.000 3.144 134 T HA 0.527 4.877 4.350 -0.000 0.000 0.249 134 T C 1.170 175.890 174.700 0.033 0.000 1.089 134 T CA 0.353 62.477 62.100 0.041 0.000 0.989 134 T CB 0.004 68.891 68.868 0.031 0.000 0.992 134 T HN 0.677 nan 8.240 nan 0.000 0.540 135 G N 1.034 109.854 108.800 0.033 0.000 2.543 135 G HA2 0.429 4.389 3.960 -0.000 0.000 0.290 135 G HA3 0.429 4.389 3.960 -0.000 0.000 0.290 135 G C 0.947 175.863 174.900 0.026 0.000 1.310 135 G CA -0.121 44.994 45.100 0.025 0.000 1.025 135 G HN 0.301 nan 8.290 nan 0.000 0.502 136 S N -1.476 114.235 115.700 0.018 0.000 2.446 136 S HA 0.163 4.633 4.470 -0.000 0.000 0.225 136 S C 1.125 175.734 174.600 0.015 0.000 1.016 136 S CA 0.420 58.630 58.200 0.017 0.000 0.943 136 S CB 0.101 63.308 63.200 0.011 0.000 0.786 136 S HN 0.330 nan 8.310 nan 0.000 0.508 137 S N 0.215 115.920 115.700 0.007 0.000 2.568 137 S HA 0.742 5.212 4.470 -0.000 0.000 0.302 137 S C -1.107 173.486 174.600 -0.011 0.000 1.082 137 S CA -0.596 57.600 58.200 -0.007 0.000 1.009 137 S CB 2.002 65.190 63.200 -0.019 0.000 1.069 137 S HN 0.282 nan 8.310 nan 0.000 0.500 138 V N 2.672 122.562 119.914 -0.040 0.000 2.789 138 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 138 V C -0.916 175.082 176.094 -0.160 0.000 1.073 138 V CA -0.208 62.051 62.300 -0.069 0.000 0.921 138 V CB 2.345 34.155 31.823 -0.022 0.000 1.009 138 V HN 0.891 nan 8.190 nan 0.000 0.426 139 T N 7.531 121.991 114.554 -0.156 0.000 2.779 139 T HA 0.694 5.044 4.350 -0.000 0.000 0.280 139 T C -0.902 173.655 174.700 -0.239 0.000 0.987 139 T CA -0.257 61.733 62.100 -0.185 0.000 0.966 139 T CB 1.119 69.935 68.868 -0.087 0.000 0.933 139 T HN 0.385 nan 8.240 nan 0.000 0.442 140 L N 2.241 123.262 121.223 -0.337 0.000 2.313 140 L HA 0.941 5.281 4.340 -0.000 0.000 0.268 140 L C 0.698 177.469 176.870 -0.164 0.000 1.010 140 L CA -0.375 54.266 54.840 -0.331 0.000 0.814 140 L CB 1.690 43.427 42.059 -0.536 0.000 1.304 140 L HN 0.838 nan 8.230 nan 0.000 0.441 141 G N -1.095 107.732 108.800 0.045 0.000 2.708 141 G HA2 0.599 4.559 3.960 -0.000 0.000 0.289 141 G HA3 0.599 4.559 3.960 -0.000 0.000 0.289 141 G C -2.035 173.116 174.900 0.419 0.000 1.416 141 G CA -0.479 44.771 45.100 0.249 0.000 0.829 141 G HN 0.699 nan 8.290 nan 0.000 0.480 142 c N 0.539 119.377 118.600 0.396 0.000 2.642 142 c HA 0.720 5.290 4.570 -0.000 0.000 0.344 142 c C -1.299 172.886 174.090 0.158 0.000 1.110 142 c CA -0.734 55.725 56.329 0.217 0.000 1.298 142 c CB 0.303 42.813 42.510 -0.000 0.000 1.827 142 c HN 0.877 nan 8.230 nan 0.000 0.467 143 L N 7.042 128.349 121.223 0.140 0.000 2.298 143 L HA 0.743 5.083 4.340 -0.000 0.000 0.284 143 L C -0.716 176.199 176.870 0.075 0.000 1.013 143 L CA 0.004 54.932 54.840 0.148 0.000 0.824 143 L CB 1.598 43.784 42.059 0.212 0.000 1.221 143 L HN 0.550 nan 8.230 nan 0.000 0.418 144 V N 5.644 125.596 119.914 0.063 0.000 2.318 144 V HA 0.452 4.572 4.120 -0.000 0.000 0.271 144 V C 0.035 176.211 176.094 0.136 0.000 1.030 144 V CA -0.556 61.748 62.300 0.006 0.000 0.844 144 V CB 0.859 32.648 31.823 -0.057 0.000 1.015 144 V HN 0.736 nan 8.190 nan 0.000 0.460 145 K N 3.167 123.610 120.400 0.071 0.000 2.316 145 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 145 K C 0.523 177.212 176.600 0.149 0.000 0.934 145 K CA 0.033 56.413 56.287 0.155 0.000 0.802 145 K CB 1.778 34.392 32.500 0.191 0.000 1.171 145 K HN 0.904 nan 8.250 nan 0.000 0.426 146 G N 3.277 112.166 108.800 0.147 0.000 2.326 146 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.286 146 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.286 146 G C -0.872 174.107 174.900 0.133 0.000 1.096 146 G CA 0.774 45.930 45.100 0.093 0.000 1.003 146 G HN 0.600 nan 8.290 nan 0.000 0.503 147 Y N -1.939 118.387 120.300 0.043 0.000 2.621 147 Y HA 0.905 5.455 4.550 0.000 0.000 0.334 147 Y C -0.504 175.542 175.900 0.244 0.000 1.074 147 Y CA -3.341 54.739 58.100 -0.034 0.000 1.149 147 Y CB 1.541 39.782 38.460 -0.365 0.000 1.302 147 Y HN 0.532 nan 8.280 nan 0.000 0.501 148 F N 2.635 122.692 119.950 0.179 0.000 2.669 148 F HA 0.569 5.096 4.527 0.000 0.000 0.315 148 F C -3.080 172.956 175.800 0.393 0.000 1.109 148 F CA -1.871 56.291 58.000 0.269 0.000 1.028 148 F CB 2.199 41.293 39.000 0.156 0.000 1.287 148 F HN 0.473 nan 8.300 nan 0.000 0.452 149 P HA 0.250 nan 4.420 nan 0.000 0.301 149 P C -0.977 176.236 177.300 -0.145 0.000 1.309 149 P CA -0.291 62.342 63.100 -0.778 0.000 0.782 149 P CB 1.183 32.362 31.700 -0.868 0.000 1.282 150 E N 0.329 120.275 120.200 -0.423 0.000 2.404 150 E HA 0.170 4.520 4.350 -0.000 0.000 0.261 150 E C -1.758 174.772 176.600 -0.117 0.000 1.074 150 E CA -0.703 55.543 56.400 -0.255 0.000 0.917 150 E CB -0.247 29.164 29.700 -0.482 0.000 0.965 150 E HN 0.445 nan 8.360 nan 0.000 0.433 151 P HA 0.307 nan 4.420 nan 0.000 0.295 151 P C -0.838 176.481 177.300 0.031 0.000 1.303 151 P CA -0.599 62.498 63.100 -0.005 0.000 0.907 151 P CB 1.310 32.980 31.700 -0.050 0.000 1.322 152 V N -3.272 116.590 119.914 -0.088 0.000 2.994 152 V HA 0.869 4.989 4.120 -0.000 0.000 0.318 152 V C -0.111 175.906 176.094 -0.127 0.000 1.085 152 V CA -0.681 61.511 62.300 -0.181 0.000 0.998 152 V CB 0.980 32.528 31.823 -0.458 0.000 1.063 152 V HN 0.773 nan 8.190 nan 0.000 0.447 153 T N 1.402 115.881 114.554 -0.125 0.000 2.823 153 T HA 0.797 5.147 4.350 -0.000 0.000 0.279 153 T C -0.703 173.914 174.700 -0.140 0.000 0.998 153 T CA -0.505 61.531 62.100 -0.106 0.000 0.994 153 T CB 1.637 70.456 68.868 -0.083 0.000 0.960 153 T HN 1.034 nan 8.240 nan 0.000 0.448 163 S N -0.470 115.257 115.700 0.045 0.000 3.521 163 S HA -0.166 4.304 4.470 -0.000 0.000 0.328 163 S C 1.266 175.880 174.600 0.024 0.000 1.165 163 S CA 1.852 60.062 58.200 0.015 0.000 0.941 163 S CB -1.368 61.841 63.200 0.015 0.000 0.951 163 S HN 1.146 nan 8.310 nan 0.000 0.539 164 G N -0.347 108.481 108.800 0.048 0.000 2.194 164 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.236 164 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.236 164 G C 0.847 175.776 174.900 0.049 0.000 0.987 164 G CA 0.882 46.009 45.100 0.046 0.000 0.635 164 G HN 1.677 nan 8.290 nan 0.000 0.520 165 S N -1.058 114.674 115.700 0.054 0.000 2.527 165 S HA 0.428 4.897 4.470 -0.000 0.000 0.222 165 S C 0.926 175.555 174.600 0.047 0.000 0.985 165 S CA 1.004 59.230 58.200 0.043 0.000 0.921 165 S CB 0.313 63.537 63.200 0.040 0.000 0.772 165 S HN 1.026 nan 8.310 nan 0.000 0.529 166 L N 2.977 124.246 121.223 0.076 0.000 2.321 166 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 166 L C 0.651 177.555 176.870 0.057 0.000 1.050 166 L CA -0.094 54.781 54.840 0.058 0.000 0.893 166 L CB 0.824 42.929 42.059 0.077 0.000 1.272 166 L HN 0.309 nan 8.230 nan 0.000 0.435 167 S N -0.139 115.569 115.700 0.012 0.000 2.575 167 S HA 0.237 4.707 4.470 -0.000 0.000 0.230 167 S C 0.894 175.463 174.600 -0.052 0.000 1.062 167 S CA -0.175 58.028 58.200 0.005 0.000 0.913 167 S CB 0.018 63.222 63.200 0.008 0.000 0.837 167 S HN 0.459 nan 8.310 nan 0.000 0.487 168 S N 1.475 117.135 115.700 -0.067 0.000 2.564 168 S HA 0.575 5.044 4.470 -0.000 0.000 0.278 168 S C 0.804 175.310 174.600 -0.157 0.000 1.333 168 S CA 0.655 58.797 58.200 -0.098 0.000 1.048 168 S CB 0.110 63.266 63.200 -0.073 0.000 0.900 168 S HN 1.226 nan 8.310 nan 0.000 0.505 172 H N 1.798 120.809 119.070 -0.098 0.000 2.906 172 H HA 0.514 5.070 4.556 0.000 0.000 0.324 172 H C -0.754 174.383 175.328 -0.319 0.000 0.973 172 H CA -0.375 55.504 56.048 -0.281 0.000 1.321 172 H CB 2.211 31.732 29.762 -0.401 0.000 1.535 172 H HN 0.586 nan 8.280 nan 0.000 0.518 173 T N 4.933 119.380 114.554 -0.179 0.000 2.758 173 T HA 0.339 4.689 4.350 -0.000 0.000 0.285 173 T C 0.220 174.809 174.700 -0.185 0.000 0.981 173 T CA -0.470 61.592 62.100 -0.065 0.000 0.965 173 T CB 0.202 69.095 68.868 0.041 0.000 0.927 173 T HN 0.170 nan 8.240 nan 0.000 0.448 174 F N 3.376 123.398 119.950 0.121 0.000 2.377 174 F HA 0.443 4.970 4.527 0.000 0.000 0.328 174 F C -1.757 174.099 175.800 0.093 0.000 1.094 174 F CA -2.600 55.458 58.000 0.097 0.000 1.093 174 F CB 0.160 39.213 39.000 0.089 0.000 1.214 174 F HN 0.326 nan 8.300 nan 0.000 0.518 175 P HA 0.138 nan 4.420 nan 0.000 0.266 175 P C -0.835 176.590 177.300 0.208 0.000 1.195 175 P CA -0.268 62.944 63.100 0.187 0.000 0.768 175 P CB 0.405 32.200 31.700 0.158 0.000 0.838 176 A N 2.934 125.871 122.820 0.195 0.000 2.483 176 A HA 0.329 4.649 4.320 -0.000 0.000 0.238 176 A C -0.135 177.599 177.584 0.249 0.000 1.070 176 A CA -0.025 52.158 52.037 0.243 0.000 0.770 176 A CB 0.024 19.168 19.000 0.239 0.000 1.008 176 A HN 0.388 nan 8.150 nan 0.000 0.497 177 V N 2.769 122.812 119.914 0.215 0.000 2.495 177 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 177 V C -0.373 175.744 176.094 0.038 0.000 1.031 177 V CA -0.534 61.844 62.300 0.129 0.000 0.871 177 V CB 1.336 33.203 31.823 0.073 0.000 0.988 177 V HN 0.820 nan 8.190 nan 0.000 0.432 178 L N 4.580 125.753 121.223 -0.082 0.000 2.289 178 L HA 0.654 4.994 4.340 -0.000 0.000 0.285 178 L C -0.383 176.355 176.870 -0.221 0.000 1.049 178 L CA 0.488 55.097 54.840 -0.386 0.000 0.804 178 L CB 1.285 43.021 42.059 -0.539 0.000 1.195 178 L HN 0.841 nan 8.230 nan 0.000 0.428 179 Q N 3.946 123.608 119.800 -0.229 0.000 2.271 179 Q HA 0.560 4.900 4.340 -0.000 0.000 0.268 179 Q C -0.689 175.218 176.000 -0.155 0.000 1.021 179 Q CA -0.365 55.351 55.803 -0.145 0.000 0.802 179 Q CB 1.550 30.235 28.738 -0.088 0.000 1.282 179 Q HN 0.980 nan 8.270 nan 0.000 0.431 184 L N 0.688 121.770 121.223 -0.234 0.000 2.381 184 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 184 L C -0.818 175.883 176.870 -0.283 0.000 0.997 184 L CA -0.936 53.822 54.840 -0.137 0.000 0.818 184 L CB 1.758 43.776 42.059 -0.070 0.000 1.310 184 L HN -0.186 nan 8.230 nan 0.000 0.416 185 Y N 0.162 120.268 120.300 -0.323 0.000 2.376 185 Y HA 0.539 5.089 4.550 0.000 0.000 0.325 185 Y C 0.295 175.994 175.900 -0.336 0.000 1.199 185 Y CA -0.373 57.443 58.100 -0.472 0.000 1.206 185 Y CB 2.123 39.989 38.460 -0.991 0.000 1.229 185 Y HN 0.381 nan 8.280 nan 0.000 0.480 186 T N 4.155 118.751 114.554 0.070 0.000 2.881 186 T HA 0.550 4.900 4.350 -0.000 0.000 0.290 186 T C -1.420 173.422 174.700 0.237 0.000 1.000 186 T CA -0.656 61.549 62.100 0.175 0.000 0.978 186 T CB 1.086 70.024 68.868 0.115 0.000 0.997 186 T HN 0.538 nan 8.240 nan 0.000 0.443 187 L N 2.713 124.114 121.223 0.296 0.000 2.370 187 L HA 0.892 5.232 4.340 -0.000 0.000 0.266 187 L C -0.531 176.462 176.870 0.205 0.000 1.002 187 L CA -0.404 54.589 54.840 0.257 0.000 0.818 187 L CB 1.950 44.176 42.059 0.278 0.000 1.325 187 L HN 0.805 nan 8.230 nan 0.000 0.418 188 S N 1.757 117.598 115.700 0.236 0.000 2.632 188 S HA 0.826 5.296 4.470 -0.000 0.000 0.289 188 S C -0.872 173.975 174.600 0.411 0.000 1.115 188 S CA -0.650 57.701 58.200 0.252 0.000 0.889 188 S CB 1.826 65.128 63.200 0.169 0.000 1.116 188 S HN 0.737 nan 8.310 nan 0.000 0.486 189 S N 0.626 116.571 115.700 0.409 0.000 2.548 189 S HA 0.750 5.220 4.470 -0.000 0.000 0.276 189 S C -0.847 174.081 174.600 0.547 0.000 1.129 189 S CA -0.374 58.122 58.200 0.493 0.000 0.931 189 S CB 1.326 64.772 63.200 0.409 0.000 1.068 189 S HN 1.488 nan 8.310 nan 0.000 0.480 190 S N 2.463 118.426 115.700 0.437 0.000 2.568 190 S HA 0.867 5.337 4.470 -0.000 0.000 0.302 190 S C -0.960 173.566 174.600 -0.123 0.000 1.082 190 S CA -0.727 57.593 58.200 0.201 0.000 1.009 190 S CB 1.610 64.956 63.200 0.243 0.000 1.069 190 S HN 1.162 nan 8.310 nan 0.000 0.500 191 V N 1.802 121.438 119.914 -0.463 0.000 2.623 191 V HA 0.679 4.799 4.120 -0.000 0.000 0.304 191 V C -1.089 174.721 176.094 -0.473 0.000 1.054 191 V CA -0.072 61.803 62.300 -0.709 0.000 0.882 191 V CB 2.033 32.950 31.823 -1.511 0.000 1.002 191 V HN 1.147 nan 8.190 nan 0.000 0.424 192 T N 6.442 120.797 114.554 -0.331 0.000 2.807 192 T HA 0.741 5.091 4.350 -0.000 0.000 0.279 192 T C -0.429 174.146 174.700 -0.208 0.000 0.993 192 T CA -0.257 61.706 62.100 -0.228 0.000 0.970 192 T CB 1.429 70.221 68.868 -0.127 0.000 0.950 192 T HN 1.138 nan 8.240 nan 0.000 0.441 193 V N 0.355 120.160 119.914 -0.182 0.000 3.167 193 V HA 0.732 4.852 4.120 -0.000 0.000 0.310 193 V C -0.042 176.017 176.094 -0.058 0.000 1.207 193 V CA -1.100 61.127 62.300 -0.121 0.000 1.059 193 V CB 1.529 33.279 31.823 -0.122 0.000 1.079 193 V HN 0.701 nan 8.190 nan 0.000 0.446 194 T N 1.620 116.161 114.554 -0.021 0.000 2.853 194 T HA 0.137 4.487 4.350 -0.000 0.000 0.298 194 T C 1.252 175.980 174.700 0.047 0.000 0.978 194 T CA 1.050 63.156 62.100 0.009 0.000 1.152 194 T CB 1.054 69.930 68.868 0.013 0.000 0.914 194 T HN 0.949 nan 8.240 nan 0.000 0.539 195 S N 2.986 118.718 115.700 0.052 0.000 2.382 195 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 195 S C 1.598 176.269 174.600 0.117 0.000 1.027 195 S CA 1.165 59.423 58.200 0.097 0.000 0.991 195 S CB -0.233 63.012 63.200 0.075 0.000 0.823 195 S HN 0.921 nan 8.310 nan 0.000 0.469 199 W N 4.044 125.339 121.300 -0.008 0.000 2.632 199 W HA 0.757 5.417 4.660 -0.000 0.000 0.328 199 W C -2.858 173.661 176.519 0.001 0.000 1.044 199 W CA -1.701 55.642 57.345 -0.004 0.000 1.225 199 W CB 2.090 31.543 29.460 -0.011 0.000 1.396 199 W HN 0.010 nan 8.180 nan 0.000 0.499 203 Q N 3.081 122.915 119.800 0.057 0.000 2.398 203 Q HA 0.539 4.879 4.340 -0.000 0.000 0.251 203 Q C -0.254 175.876 176.000 0.216 0.000 0.999 203 Q CA -0.297 55.573 55.803 0.112 0.000 0.874 203 Q CB 1.436 30.242 28.738 0.113 0.000 1.215 203 Q HN 0.492 nan 8.270 nan 0.000 0.470 204 S N 2.956 118.758 115.700 0.171 0.000 2.579 204 S HA 0.395 4.865 4.470 -0.000 0.000 0.275 204 S C 0.089 174.849 174.600 0.268 0.000 1.345 204 S CA -0.360 57.988 58.200 0.247 0.000 1.031 204 S CB 0.596 63.889 63.200 0.155 0.000 0.892 204 S HN 0.541 nan 8.310 nan 0.000 0.529 205 I N 1.935 122.703 120.570 0.330 0.000 2.466 205 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 205 I C -0.092 176.216 176.117 0.318 0.000 1.026 205 I CA -0.448 61.016 61.300 0.273 0.000 1.078 205 I CB 2.198 40.270 38.000 0.120 0.000 1.249 205 I HN 0.687 nan 8.210 nan 0.000 0.429 209 N N 3.703 122.201 118.700 -0.336 0.000 2.437 209 N HA 0.646 5.386 4.740 -0.000 0.000 0.259 209 N C -0.884 174.490 175.510 -0.228 0.000 0.983 209 N CA -0.502 52.423 53.050 -0.207 0.000 0.937 209 N CB 1.748 40.154 38.487 -0.136 0.000 1.122 209 N HN 0.412 nan 8.380 nan 0.000 0.499 210 V N 1.070 120.869 119.914 -0.192 0.000 2.540 210 V HA 0.827 4.947 4.120 -0.000 0.000 0.302 210 V C -0.398 175.610 176.094 -0.143 0.000 1.035 210 V CA -0.823 61.360 62.300 -0.194 0.000 0.873 210 V CB 1.480 33.171 31.823 -0.220 0.000 0.992 210 V HN 0.775 nan 8.190 nan 0.000 0.428 211 A N 2.893 125.636 122.820 -0.130 0.000 2.355 211 A HA 0.718 5.038 4.320 -0.000 0.000 0.317 211 A C -0.686 176.863 177.584 -0.059 0.000 1.094 211 A CA -0.487 51.498 52.037 -0.087 0.000 0.764 211 A CB 0.955 19.908 19.000 -0.080 0.000 1.230 211 A HN 0.988 nan 8.150 nan 0.000 0.448 212 H N 4.340 123.318 119.070 -0.152 0.000 2.541 212 H HA 0.272 4.828 4.556 -0.000 0.000 0.246 212 H C -2.210 173.064 175.328 -0.090 0.000 1.341 212 H CA -1.880 54.077 56.048 -0.151 0.000 1.469 212 H CB 1.327 30.993 29.762 -0.160 0.000 1.472 212 H HN 0.378 nan 8.280 nan 0.000 0.503 213 P HA -0.181 nan 4.420 nan 0.000 0.217 213 P C 1.433 178.543 177.300 -0.315 0.000 1.148 213 P CA 1.736 64.701 63.100 -0.224 0.000 0.834 213 P CB 0.191 31.790 31.700 -0.170 0.000 0.783 214 A N -0.051 122.426 122.820 -0.572 0.000 1.940 214 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 214 A C 2.171 179.589 177.584 -0.278 0.000 1.176 214 A CA 2.336 54.110 52.037 -0.437 0.000 0.631 214 A CB -1.305 17.406 19.000 -0.482 0.000 0.814 214 A HN 0.379 nan 8.150 nan 0.000 0.446 215 S N -2.534 112.991 115.700 -0.291 0.000 2.540 215 S HA 0.293 4.763 4.470 -0.000 0.000 0.218 215 S C 0.549 175.139 174.600 -0.017 0.000 0.977 215 S CA 0.743 58.935 58.200 -0.013 0.000 0.918 215 S CB -0.162 63.168 63.200 0.217 0.000 0.806 215 S HN 0.782 nan 8.310 nan 0.000 0.496 216 S N 0.721 116.377 115.700 -0.074 0.000 3.698 216 S HA -0.121 4.349 4.470 -0.000 0.000 0.338 216 S C -0.027 174.559 174.600 -0.022 0.000 1.089 216 S CA 0.957 59.127 58.200 -0.051 0.000 0.991 216 S CB -2.237 60.942 63.200 -0.035 0.000 0.909 216 S HN 0.774 nan 8.310 nan 0.000 0.485 217 T N 1.632 116.184 114.554 -0.004 0.000 2.863 217 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 217 T C -0.219 174.474 174.700 -0.012 0.000 1.009 217 T CA -0.628 61.476 62.100 0.008 0.000 0.989 217 T CB 1.777 70.669 68.868 0.041 0.000 1.004 217 T HN 0.196 nan 8.240 nan 0.000 0.455 218 K N 1.578 121.961 120.400 -0.028 0.000 2.464 218 K HA 0.753 5.073 4.320 -0.000 0.000 0.253 218 K C -1.540 175.029 176.600 -0.052 0.000 0.933 218 K CA -0.807 55.451 56.287 -0.048 0.000 0.801 218 K CB 2.540 35.012 32.500 -0.046 0.000 1.271 218 K HN 0.289 nan 8.250 nan 0.000 0.430 219 V N 2.001 121.871 119.914 -0.073 0.000 2.638 219 V HA 0.324 4.444 4.120 -0.000 0.000 0.306 219 V C -1.256 174.786 176.094 -0.086 0.000 1.052 219 V CA -0.914 61.341 62.300 -0.076 0.000 0.885 219 V CB 2.057 33.821 31.823 -0.097 0.000 0.999 219 V HN 0.742 nan 8.190 nan 0.000 0.424 220 D N 3.716 124.079 120.400 -0.061 0.000 2.454 220 D HA 0.320 4.960 4.640 -0.000 0.000 0.247 220 D C -0.553 175.729 176.300 -0.031 0.000 1.129 220 D CA -0.578 53.389 54.000 -0.055 0.000 0.877 220 D CB 2.302 43.082 40.800 -0.033 0.000 1.082 220 D HN 0.347 nan 8.370 nan 0.000 0.537 221 K N 2.243 122.618 120.400 -0.041 0.000 2.334 221 K HA 0.176 4.496 4.320 -0.000 0.000 0.265 221 K C -0.412 176.221 176.600 0.056 0.000 1.039 221 K CA -0.705 55.584 56.287 0.004 0.000 0.920 221 K CB 0.790 33.284 32.500 -0.011 0.000 1.160 221 K HN 0.060 nan 8.250 nan 0.000 0.451 222 K N 5.743 126.194 120.400 0.085 0.000 2.368 222 K HA 0.132 4.452 4.320 -0.000 0.000 0.282 222 K C 0.059 176.767 176.600 0.181 0.000 1.035 222 K CA -0.546 55.823 56.287 0.138 0.000 0.973 222 K CB 0.402 32.976 32.500 0.122 0.000 0.957 222 K HN 0.474 nan 8.250 nan 0.000 0.474 227 P HA 0.231 nan 4.420 nan 0.000 0.272 227 P C -0.201 177.180 177.300 0.135 0.000 1.230 227 P CA -0.256 62.959 63.100 0.191 0.000 0.788 227 P CB 0.654 32.276 31.700 -0.129 0.000 0.949 228 R N 0.535 121.123 120.500 0.146 0.000 2.582 228 R HA 0.524 4.864 4.340 -0.000 0.000 0.271 228 R C 0.877 177.207 176.300 0.050 0.000 1.078 228 R CA 0.601 56.754 56.100 0.087 0.000 1.127 228 R CB -0.234 30.117 30.300 0.085 0.000 1.038 228 R HN 0.854 nan 8.270 nan 0.000 0.500 229 G N 1.763 110.582 108.800 0.032 0.000 2.698 229 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.225 229 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.225 229 G C -2.495 172.406 174.900 0.001 0.000 1.345 229 G CA -1.227 43.881 45.100 0.013 0.000 0.871 229 G HN 0.476 nan 8.290 nan 0.000 0.540 230 P HA 0.423 nan 4.420 nan 0.000 0.268 230 P C 0.507 177.788 177.300 -0.032 0.000 1.204 230 P CA 0.769 63.859 63.100 -0.017 0.000 0.768 230 P CB 0.912 32.600 31.700 -0.020 0.000 0.842 231 T N 0.000 114.539 114.554 -0.026 0.000 3.816 231 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 231 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 231 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658