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 1a4h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASETFEFQA EITQLMSLII NTVYSNKEIF LRELISNASD ALDKIRYKSL DATA SEQUENCE SDPKQLETEP DLFIRITPKP EQKVLEIRDS GIGMTKAELI NNLGTIAKSG DATA SEQUENCE TKAFMEALSA GADVSMIGQF GVGFYSLFLV ADRVQVISKS NDDEQYIWES DATA SEQUENCE NAGGSFTVTL DEVNERIGRG TILRLFLKDD QLEYLEEKRI KEVIKRHSEF DATA SEQUENCE VAYPIQLVVT KEVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 A N 1.618 124.457 122.820 0.032 0.000 2.435 2 A HA 0.152 4.521 4.320 0.081 0.000 0.686 2 A C -0.501 177.111 177.584 0.046 0.000 0.138 2 A CA 0.347 52.400 52.037 0.028 0.000 0.026 2 A CB -1.911 17.099 19.000 0.017 0.000 3.973 2 A HN 1.368 nan 8.150 nan 0.000 0.548 3 S N 2.170 117.891 115.700 0.035 0.000 2.669 3 S HA 0.740 5.259 4.470 0.081 0.000 0.270 3 S C -0.008 174.595 174.600 0.006 0.000 1.225 3 S CA -0.562 57.668 58.200 0.050 0.000 0.991 3 S CB 1.420 64.644 63.200 0.039 0.000 0.987 3 S HN 0.762 nan 8.310 nan 0.000 0.552 4 E N 0.243 120.453 120.200 0.018 0.000 2.222 4 E HA 0.433 4.832 4.350 0.081 0.000 0.267 4 E C -1.051 175.366 176.600 -0.304 0.000 0.884 4 E CA -0.608 55.700 56.400 -0.154 0.000 0.764 4 E CB 2.014 31.671 29.700 -0.072 0.000 1.169 4 E HN 0.508 nan 8.360 nan 0.000 0.413 5 T N 2.555 116.780 114.554 -0.547 0.000 2.867 5 T HA 0.547 4.946 4.350 0.081 0.000 0.282 5 T C -0.856 173.253 174.700 -0.986 0.000 1.000 5 T CA -0.383 61.397 62.100 -0.535 0.000 1.042 5 T CB 0.327 69.004 68.868 -0.318 0.000 0.973 5 T HN 0.199 nan 8.240 nan 0.000 0.465 6 F N 1.041 120.598 119.950 -0.654 0.000 2.576 6 F HA 0.470 5.047 4.527 0.082 0.000 0.313 6 F C 0.271 175.668 175.800 -0.671 0.000 1.078 6 F CA -1.299 56.244 58.000 -0.762 0.000 0.921 6 F CB 1.494 39.740 39.000 -1.258 0.000 1.232 6 F HN 0.289 nan 8.300 nan 0.000 0.459 7 E N 1.300 121.387 120.200 -0.187 0.000 2.313 7 E HA 0.304 4.703 4.350 0.081 0.000 0.272 7 E C -1.050 175.582 176.600 0.054 0.000 1.038 7 E CA -0.529 55.846 56.400 -0.042 0.000 0.863 7 E CB 1.029 30.737 29.700 0.013 0.000 1.060 7 E HN 0.291 nan 8.360 nan 0.000 0.402 8 F N 1.264 121.336 119.950 0.202 0.000 2.375 8 F HA 0.075 4.646 4.527 0.075 0.000 0.333 8 F C 1.354 177.253 175.800 0.164 0.000 1.104 8 F CA -0.166 58.003 58.000 0.282 0.000 1.149 8 F CB 0.854 40.010 39.000 0.260 0.000 1.190 8 F HN 0.118 nan 8.300 nan 0.000 0.533 9 Q N 2.217 122.255 119.800 0.397 0.000 2.315 9 Q HA 0.064 4.452 4.340 0.081 0.000 0.289 9 Q C 1.019 177.124 176.000 0.174 0.000 1.044 9 Q CA 0.387 56.324 55.803 0.222 0.000 0.920 9 Q CB 1.333 30.179 28.738 0.181 0.000 1.214 9 Q HN 0.950 nan 8.270 nan 0.000 0.392 10 A N 4.643 127.529 122.820 0.109 0.000 1.958 10 A HA -0.265 4.104 4.320 0.081 0.000 0.221 10 A C 1.701 179.297 177.584 0.020 0.000 1.178 10 A CA 2.240 54.315 52.037 0.062 0.000 0.642 10 A CB -0.240 18.785 19.000 0.042 0.000 0.816 10 A HN 0.882 nan 8.150 nan 0.000 0.453 11 E N -0.603 119.606 120.200 0.015 0.000 2.152 11 E HA -0.005 4.394 4.350 0.081 0.000 0.192 11 E C 1.782 178.336 176.600 -0.078 0.000 0.983 11 E CA 0.808 57.193 56.400 -0.025 0.000 0.818 11 E CB -0.175 29.518 29.700 -0.011 0.000 0.758 11 E HN 0.721 nan 8.360 nan 0.000 0.467 12 I N 0.381 120.911 120.570 -0.068 0.000 2.315 12 I HA -0.219 3.999 4.170 0.081 0.000 0.248 12 I C 2.509 178.426 176.117 -0.333 0.000 1.117 12 I CA 1.409 62.579 61.300 -0.216 0.000 1.404 12 I CB -0.270 37.690 38.000 -0.066 0.000 1.071 12 I HN 0.193 nan 8.210 nan 0.000 0.419 13 T N -1.073 113.360 114.554 -0.201 0.000 3.072 13 T HA -0.119 4.279 4.350 0.081 0.000 0.266 13 T C 1.702 176.279 174.700 -0.205 0.000 1.127 13 T CA 1.098 63.046 62.100 -0.254 0.000 1.107 13 T CB 0.009 68.832 68.868 -0.075 0.000 0.910 13 T HN 0.365 nan 8.240 nan 0.000 0.513 14 Q N -0.145 119.560 119.800 -0.158 0.000 2.062 14 Q HA 0.175 4.563 4.340 0.081 0.000 0.196 14 Q C 2.325 178.232 176.000 -0.154 0.000 0.967 14 Q CA 1.053 56.780 55.803 -0.127 0.000 0.832 14 Q CB -0.216 28.467 28.738 -0.091 0.000 0.899 14 Q HN 0.454 nan 8.270 nan 0.000 0.442 15 L N 0.289 121.399 121.223 -0.188 0.000 2.012 15 L HA -0.267 4.122 4.340 0.081 0.000 0.210 15 L C 2.329 179.086 176.870 -0.188 0.000 1.073 15 L CA 1.388 56.124 54.840 -0.174 0.000 0.748 15 L CB -0.160 41.752 42.059 -0.245 0.000 0.891 15 L HN 0.433 nan 8.230 nan 0.000 0.431 16 M N -1.498 117.916 119.600 -0.310 0.000 2.080 16 M HA -0.257 4.271 4.480 0.081 0.000 0.260 16 M C 2.505 178.640 176.300 -0.275 0.000 1.068 16 M CA 1.951 57.020 55.300 -0.384 0.000 1.109 16 M CB -0.375 31.837 32.600 -0.648 0.000 1.342 16 M HN 0.197 nan 8.290 nan 0.000 0.405 17 S N 0.629 116.197 115.700 -0.219 0.000 2.359 17 S HA -0.130 4.389 4.470 0.081 0.000 0.224 17 S C 1.815 176.357 174.600 -0.096 0.000 1.035 17 S CA 1.127 59.242 58.200 -0.142 0.000 1.018 17 S CB -0.330 62.802 63.200 -0.113 0.000 0.876 17 S HN 0.399 nan 8.310 nan 0.000 0.448 18 L N 1.075 122.241 121.223 -0.095 0.000 2.012 18 L HA -0.140 4.249 4.340 0.081 0.000 0.210 18 L C 2.197 179.043 176.870 -0.040 0.000 1.073 18 L CA 1.442 56.239 54.840 -0.071 0.000 0.748 18 L CB -0.439 41.568 42.059 -0.088 0.000 0.891 18 L HN 0.397 nan 8.230 nan 0.000 0.431 19 I N -0.518 120.038 120.570 -0.023 0.000 2.233 19 I HA -0.306 3.913 4.170 0.081 0.000 0.243 19 I C 2.531 178.681 176.117 0.055 0.000 1.093 19 I CA 1.433 62.754 61.300 0.036 0.000 1.380 19 I CB -0.673 37.385 38.000 0.098 0.000 1.067 19 I HN 0.287 nan 8.210 nan 0.000 0.413 20 I N 1.042 121.630 120.570 0.030 0.000 2.286 20 I HA -0.238 3.981 4.170 0.081 0.000 0.248 20 I C 0.740 176.880 176.117 0.039 0.000 1.115 20 I CA 1.248 62.582 61.300 0.057 0.000 1.392 20 I CB 0.011 38.021 38.000 0.017 0.000 1.065 20 I HN 0.261 nan 8.210 nan 0.000 0.418 21 N N 2.095 120.802 118.700 0.012 0.000 3.131 21 N HA 0.169 4.958 4.740 0.081 0.000 0.312 21 N C -0.205 175.317 175.510 0.021 0.000 1.433 21 N CA 0.324 53.382 53.050 0.013 0.000 1.141 21 N CB 0.563 39.046 38.487 -0.006 0.000 1.431 21 N HN 0.280 nan 8.380 nan 0.000 0.523 22 T N -0.779 113.803 114.554 0.047 0.000 2.991 22 T HA 0.279 4.677 4.350 0.081 0.000 0.347 22 T C 1.239 176.007 174.700 0.114 0.000 1.122 22 T CA -0.788 61.351 62.100 0.066 0.000 1.062 22 T CB 0.238 nan 68.868 nan 0.000 1.043 22 T HN 0.017 nan 8.240 nan 0.000 0.491 23 V N 0.893 120.863 119.914 0.095 0.000 3.244 23 V HA 0.005 4.173 4.120 0.081 0.000 0.273 23 V C 1.213 177.390 176.094 0.138 0.000 1.180 23 V CA -0.118 62.239 62.300 0.095 0.000 1.182 23 V CB -2.489 29.370 31.823 0.060 0.000 0.796 23 V HN 0.757 nan 8.190 nan 0.000 0.543 24 Y N 1.787 122.107 120.300 0.033 0.000 3.149 24 Y HA -0.103 4.500 4.550 0.088 0.000 0.347 24 Y C 1.719 177.652 175.900 0.054 0.000 1.272 24 Y CA 0.990 59.116 58.100 0.043 0.000 1.539 24 Y CB 0.656 39.148 38.460 0.054 0.000 1.244 24 Y HN 0.240 nan 8.280 nan 0.000 0.636 25 S N 1.920 117.315 115.700 -0.508 0.000 2.497 25 S HA -0.004 4.515 4.470 0.081 0.000 0.218 25 S C 0.587 174.971 174.600 -0.360 0.000 1.023 25 S CA 0.218 58.220 58.200 -0.331 0.000 0.913 25 S CB 0.063 63.124 63.200 -0.232 0.000 0.800 25 S HN 0.640 nan 8.310 nan 0.000 0.505 26 N N 2.067 120.295 118.700 -0.788 0.000 3.209 26 N HA 0.235 5.024 4.740 0.081 0.000 0.309 26 N C 0.637 176.228 175.510 0.134 0.000 1.384 26 N CA -0.037 52.853 53.050 -0.268 0.000 1.173 26 N CB -0.111 38.248 38.487 -0.214 0.000 1.460 26 N HN 0.207 nan 8.380 nan 0.000 0.534 27 K N -0.133 120.377 120.400 0.183 0.000 2.362 27 K HA -0.145 4.224 4.320 0.081 0.000 0.200 27 K C 1.309 178.082 176.600 0.289 0.000 1.046 27 K CA 0.892 57.351 56.287 0.287 0.000 0.952 27 K CB 0.200 32.847 32.500 0.246 0.000 0.753 27 K HN 0.584 nan 8.250 nan 0.000 0.466 28 E N 1.524 121.876 120.200 0.253 0.000 2.401 28 E HA -0.187 4.212 4.350 0.081 0.000 0.199 28 E C 1.663 178.208 176.600 -0.091 0.000 1.023 28 E CA 0.908 57.399 56.400 0.152 0.000 0.859 28 E CB -0.658 29.187 29.700 0.242 0.000 0.780 28 E HN 0.510 nan 8.360 nan 0.000 0.523 29 I N -0.584 119.960 120.570 -0.042 0.000 2.916 29 I HA -0.110 4.108 4.170 0.081 0.000 0.267 29 I C 2.272 178.297 176.117 -0.154 0.000 1.263 29 I CA 0.631 61.824 61.300 -0.178 0.000 1.471 29 I CB -0.791 37.175 38.000 -0.057 0.000 1.089 29 I HN 0.123 nan 8.210 nan 0.000 0.468 30 F N 0.785 120.645 119.950 -0.149 0.000 2.216 30 F HA -0.102 4.472 4.527 0.079 0.000 0.300 30 F C 1.984 177.682 175.800 -0.170 0.000 1.085 30 F CA 1.266 59.165 58.000 -0.168 0.000 1.326 30 F CB -0.752 38.121 39.000 -0.211 0.000 1.027 30 F HN 0.055 nan 8.300 nan 0.000 0.497 31 L N 0.569 120.957 121.223 -1.391 0.000 2.093 31 L HA -0.130 4.259 4.340 0.081 0.000 0.208 31 L C 2.879 179.493 176.870 -0.427 0.000 1.085 31 L CA 1.568 55.795 54.840 -1.022 0.000 0.755 31 L CB -0.561 40.931 42.059 -0.946 0.000 0.904 31 L HN 0.306 nan 8.230 nan 0.000 0.435 32 R N -0.039 120.260 120.500 -0.336 0.000 2.083 32 R HA -0.200 4.189 4.340 0.081 0.000 0.237 32 R C 2.040 178.270 176.300 -0.117 0.000 1.137 32 R CA 1.677 57.674 56.100 -0.171 0.000 0.951 32 R CB -0.037 30.158 30.300 -0.175 0.000 0.851 32 R HN 0.347 nan 8.270 nan 0.000 0.434 33 E N 0.760 120.889 120.200 -0.119 0.000 2.077 33 E HA -0.182 4.217 4.350 0.081 0.000 0.193 33 E C 2.176 178.749 176.600 -0.046 0.000 0.989 33 E CA 1.134 57.496 56.400 -0.062 0.000 0.800 33 E CB -0.203 29.470 29.700 -0.044 0.000 0.746 33 E HN 0.454 nan 8.360 nan 0.000 0.452 34 L N 0.382 121.565 121.223 -0.065 0.000 2.093 34 L HA -0.079 4.310 4.340 0.081 0.000 0.208 34 L C 2.600 179.446 176.870 -0.040 0.000 1.085 34 L CA 0.754 55.575 54.840 -0.031 0.000 0.755 34 L CB -0.365 41.683 42.059 -0.019 0.000 0.904 34 L HN 0.062 nan 8.230 nan 0.000 0.435 35 I N -0.859 119.672 120.570 -0.064 0.000 2.315 35 I HA -0.264 3.955 4.170 0.081 0.000 0.248 35 I C 2.806 178.919 176.117 -0.008 0.000 1.117 35 I CA 0.996 62.276 61.300 -0.035 0.000 1.404 35 I CB -0.087 37.889 38.000 -0.041 0.000 1.071 35 I HN 0.193 nan 8.210 nan 0.000 0.419 36 S N 0.826 116.518 115.700 -0.013 0.000 2.382 36 S HA -0.181 4.338 4.470 0.081 0.000 0.228 36 S C 1.675 176.274 174.600 -0.002 0.000 1.027 36 S CA 1.792 59.995 58.200 0.005 0.000 0.991 36 S CB -0.428 62.770 63.200 -0.003 0.000 0.823 36 S HN 0.493 nan 8.310 nan 0.000 0.469 37 N N 0.778 119.468 118.700 -0.016 0.000 2.188 37 N HA -0.019 4.770 4.740 0.081 0.000 0.184 37 N C 2.047 177.527 175.510 -0.050 0.000 1.018 37 N CA 0.908 53.939 53.050 -0.032 0.000 0.858 37 N CB -0.279 38.192 38.487 -0.027 0.000 0.989 37 N HN 0.453 nan 8.380 nan 0.000 0.426 38 A N 0.725 123.517 122.820 -0.047 0.000 1.883 38 A HA -0.190 4.178 4.320 0.081 0.000 0.217 38 A C 2.277 179.808 177.584 -0.089 0.000 1.186 38 A CA 1.861 53.850 52.037 -0.080 0.000 0.624 38 A CB -0.950 18.011 19.000 -0.065 0.000 0.822 38 A HN 0.296 nan 8.150 nan 0.000 0.444 39 S N -0.470 115.230 115.700 -0.000 0.000 2.419 39 S HA -0.215 4.304 4.470 0.081 0.000 0.233 39 S C 1.734 176.376 174.600 0.070 0.000 1.016 39 S CA 1.888 60.153 58.200 0.109 0.000 0.974 39 S CB -0.473 62.858 63.200 0.218 0.000 0.786 39 S HN 0.640 nan 8.310 nan 0.000 0.492 40 D N 0.529 120.934 120.400 0.009 0.000 2.149 40 D HA 0.132 4.820 4.640 0.081 0.000 0.201 40 D C 1.915 178.184 176.300 -0.052 0.000 0.972 40 D CA 1.144 55.139 54.000 -0.009 0.000 0.835 40 D CB -0.367 40.416 40.800 -0.028 0.000 0.966 40 D HN 0.435 nan 8.370 nan 0.000 0.476 41 A N -0.298 122.466 122.820 -0.095 0.000 2.066 41 A HA 0.063 4.431 4.320 0.081 0.000 0.218 41 A C 2.174 179.661 177.584 -0.162 0.000 1.157 41 A CA 0.504 52.468 52.037 -0.121 0.000 0.670 41 A CB -0.494 18.423 19.000 -0.139 0.000 0.804 41 A HN 0.346 nan 8.150 nan 0.000 0.453 42 L N -0.828 120.247 121.223 -0.246 0.000 2.179 42 L HA -0.081 4.308 4.340 0.081 0.000 0.208 42 L C 1.839 178.581 176.870 -0.215 0.000 1.096 42 L CA 0.864 55.454 54.840 -0.416 0.000 0.779 42 L CB -0.278 41.177 42.059 -1.007 0.000 0.922 42 L HN 0.224 nan 8.230 nan 0.000 0.443 43 D N 0.013 120.390 120.400 -0.038 0.000 2.097 43 D HA -0.153 4.536 4.640 0.081 0.000 0.195 43 D C 2.154 178.500 176.300 0.076 0.000 0.989 43 D CA 0.947 55.010 54.000 0.106 0.000 0.827 43 D CB 0.006 40.865 40.800 0.099 0.000 0.966 43 D HN 0.109 nan 8.370 nan 0.000 0.456 44 K N 0.675 121.086 120.400 0.019 0.000 1.991 44 K HA -0.153 4.215 4.320 0.081 0.000 0.212 44 K C 2.245 178.884 176.600 0.064 0.000 1.049 44 K CA 0.488 56.799 56.287 0.040 0.000 0.932 44 K CB -0.930 31.563 32.500 -0.012 0.000 0.717 44 K HN 0.178 nan 8.250 nan 0.000 0.441 45 I N 1.556 122.125 120.570 -0.001 0.000 2.335 45 I HA -0.239 3.980 4.170 0.081 0.000 0.251 45 I C 2.618 178.744 176.117 0.015 0.000 1.129 45 I CA 1.285 62.578 61.300 -0.011 0.000 1.402 45 I CB -0.214 37.750 38.000 -0.060 0.000 1.069 45 I HN 0.121 nan 8.210 nan 0.000 0.424 46 R N -1.106 119.417 120.500 0.037 0.000 2.061 46 R HA -0.234 4.154 4.340 0.081 0.000 0.230 46 R C 2.489 178.842 176.300 0.089 0.000 1.140 46 R CA 1.894 58.034 56.100 0.068 0.000 0.940 46 R CB -0.717 29.655 30.300 0.120 0.000 0.839 46 R HN 0.419 nan 8.270 nan 0.000 0.429 47 Y N 1.744 122.052 120.300 0.013 0.000 2.097 47 Y HA -0.330 4.271 4.550 0.084 0.000 0.282 47 Y C 2.301 178.201 175.900 -0.001 0.000 1.152 47 Y CA 2.427 60.532 58.100 0.009 0.000 1.136 47 Y CB -0.299 38.165 38.460 0.006 0.000 0.975 47 Y HN 0.043 nan 8.280 nan 0.000 0.498 48 K N -0.011 120.446 120.400 0.096 0.000 2.113 48 K HA -0.219 4.150 4.320 0.081 0.000 0.208 48 K C 2.147 178.701 176.600 -0.077 0.000 1.047 48 K CA 1.908 58.194 56.287 -0.002 0.000 0.928 48 K CB -0.550 31.984 32.500 0.056 0.000 0.716 48 K HN 0.445 nan 8.250 nan 0.000 0.446 49 S N 0.421 116.090 115.700 -0.052 0.000 2.555 49 S HA -0.020 4.499 4.470 0.081 0.000 0.230 49 S C 1.827 176.378 174.600 -0.081 0.000 0.978 49 S CA 0.330 58.499 58.200 -0.052 0.000 0.934 49 S CB -0.380 62.806 63.200 -0.023 0.000 0.766 49 S HN 0.374 nan 8.310 nan 0.000 0.533 50 L N 0.925 122.060 121.223 -0.146 0.000 2.131 50 L HA -0.004 4.385 4.340 0.081 0.000 0.210 50 L C 2.038 178.828 176.870 -0.133 0.000 1.092 50 L CA 1.240 55.984 54.840 -0.160 0.000 0.759 50 L CB -0.348 41.542 42.059 -0.281 0.000 0.903 50 L HN 0.362 nan 8.230 nan 0.000 0.435 51 S N -2.543 113.074 115.700 -0.139 0.000 2.603 51 S HA 0.094 4.613 4.470 0.081 0.000 0.232 51 S C 0.040 174.602 174.600 -0.065 0.000 1.016 51 S CA -0.214 57.929 58.200 -0.096 0.000 0.976 51 S CB 0.463 63.600 63.200 -0.104 0.000 0.921 51 S HN 0.213 nan 8.310 nan 0.000 0.516 52 D N 1.009 121.372 120.400 -0.061 0.000 2.968 52 D HA 0.308 4.996 4.640 0.081 0.000 0.301 52 D C -2.313 173.968 176.300 -0.032 0.000 1.226 52 D CA -1.841 52.136 54.000 -0.039 0.000 0.746 52 D CB 0.899 41.678 40.800 -0.034 0.000 1.278 52 D HN -0.100 nan 8.370 nan 0.000 0.544 53 P HA -0.185 nan 4.420 nan 0.000 0.216 53 P C 1.276 178.569 177.300 -0.012 0.000 1.154 53 P CA 1.211 64.299 63.100 -0.020 0.000 0.865 53 P CB 0.338 32.028 31.700 -0.017 0.000 0.789 54 K N -0.542 119.852 120.400 -0.011 0.000 2.286 54 K HA -0.199 4.170 4.320 0.081 0.000 0.203 54 K C 2.094 178.690 176.600 -0.007 0.000 1.045 54 K CA 0.981 57.264 56.287 -0.007 0.000 0.935 54 K CB -0.299 32.197 32.500 -0.006 0.000 0.737 54 K HN 0.261 nan 8.250 nan 0.000 0.460 55 Q N 0.126 119.919 119.800 -0.010 0.000 2.297 55 Q HA -0.147 4.242 4.340 0.081 0.000 0.208 55 Q C 1.830 177.824 176.000 -0.011 0.000 0.981 55 Q CA 0.917 56.713 55.803 -0.011 0.000 0.876 55 Q CB 0.002 28.731 28.738 -0.015 0.000 0.921 55 Q HN 0.227 nan 8.270 nan 0.000 0.446 56 L N 0.930 122.148 121.223 -0.007 0.000 2.270 56 L HA -0.057 4.332 4.340 0.081 0.000 0.210 56 L C 1.999 178.872 176.870 0.004 0.000 1.104 56 L CA 1.256 56.094 54.840 -0.003 0.000 0.804 56 L CB -0.511 41.549 42.059 0.002 0.000 0.937 56 L HN 0.171 nan 8.230 nan 0.000 0.450 57 E N -0.645 119.558 120.200 0.004 0.000 2.187 57 E HA -0.269 4.130 4.350 0.081 0.000 0.199 57 E C 1.732 178.339 176.600 0.011 0.000 1.004 57 E CA 1.849 58.254 56.400 0.009 0.000 0.813 57 E CB -0.381 29.322 29.700 0.005 0.000 0.736 57 E HN 0.621 nan 8.360 nan 0.000 0.468 58 T N -0.886 113.672 114.554 0.007 0.000 3.025 58 T HA -0.126 4.273 4.350 0.081 0.000 0.270 58 T C 0.706 175.417 174.700 0.018 0.000 1.126 58 T CA 1.229 63.335 62.100 0.009 0.000 1.105 58 T CB 0.034 68.903 68.868 0.002 0.000 0.884 58 T HN 0.089 nan 8.240 nan 0.000 0.522 59 E N 0.293 120.506 120.200 0.023 0.000 2.616 59 E HA 0.232 4.630 4.350 0.081 0.000 0.347 59 E C -2.829 173.802 176.600 0.051 0.000 1.058 59 E CA -0.959 55.470 56.400 0.048 0.000 0.668 59 E CB 0.320 30.045 29.700 0.040 0.000 1.401 59 E HN -0.039 nan 8.360 nan 0.000 0.400 60 P HA 0.005 nan 4.420 nan 0.000 0.223 60 P C -0.436 176.914 177.300 0.084 0.000 1.144 60 P CA 0.738 63.871 63.100 0.054 0.000 0.783 60 P CB 0.213 31.939 31.700 0.044 0.000 0.771 61 D N -0.043 120.442 120.400 0.142 0.000 2.313 61 D HA 0.211 4.899 4.640 0.081 0.000 0.239 61 D C 0.041 176.519 176.300 0.297 0.000 1.142 61 D CA -0.051 54.090 54.000 0.235 0.000 0.847 61 D CB 0.454 41.415 40.800 0.269 0.000 1.082 61 D HN 0.026 nan 8.370 nan 0.000 0.480 62 L N 4.402 125.741 121.223 0.194 0.000 2.265 62 L HA 0.511 4.900 4.340 0.081 0.000 0.288 62 L C -0.271 176.709 176.870 0.183 0.000 1.058 62 L CA -0.648 54.207 54.840 0.026 0.000 0.809 62 L CB -0.192 41.869 42.059 0.002 0.000 1.179 62 L HN 0.355 nan 8.230 nan 0.000 0.429 63 F N 2.243 122.165 119.950 -0.047 0.000 2.817 63 F HA 0.718 5.295 4.527 0.083 0.000 0.317 63 F C -1.477 174.311 175.800 -0.020 0.000 1.168 63 F CA -1.242 56.765 58.000 0.012 0.000 0.911 63 F CB 1.274 40.285 39.000 0.019 0.000 1.337 63 F HN 0.080 nan 8.300 nan 0.000 0.464 64 I N 1.732 122.440 120.570 0.231 0.000 2.582 64 I HA 0.582 4.801 4.170 0.081 0.000 0.292 64 I C -0.990 175.283 176.117 0.261 0.000 1.066 64 I CA -0.727 60.642 61.300 0.115 0.000 1.053 64 I CB 2.389 40.435 38.000 0.077 0.000 1.241 64 I HN 0.760 nan 8.210 nan 0.000 0.421 65 R N 5.902 126.534 120.500 0.221 0.000 2.538 65 R HA 0.669 5.058 4.340 0.081 0.000 0.292 65 R C -1.997 174.365 176.300 0.104 0.000 1.008 65 R CA -0.619 55.596 56.100 0.190 0.000 0.896 65 R CB 1.695 32.158 30.300 0.272 0.000 1.187 65 R HN 0.530 nan 8.270 nan 0.000 0.440 66 I N 2.819 123.432 120.570 0.071 0.000 2.354 66 I HA 0.321 4.540 4.170 0.081 0.000 0.292 66 I C -0.453 175.691 176.117 0.044 0.000 0.989 66 I CA -0.120 61.211 61.300 0.051 0.000 1.188 66 I CB 2.385 40.411 38.000 0.042 0.000 1.342 66 I HN 0.542 nan 8.210 nan 0.000 0.457 67 T N 7.225 121.802 114.554 0.037 0.000 2.963 67 T HA 0.389 4.787 4.350 0.081 0.000 0.328 67 T C -2.679 172.031 174.700 0.017 0.000 1.048 67 T CA -1.265 60.850 62.100 0.025 0.000 1.033 67 T CB 1.150 70.030 68.868 0.020 0.000 1.010 67 T HN 0.250 nan 8.240 nan 0.000 0.469 68 P HA 0.373 nan 4.420 nan 0.000 0.279 68 P C -0.847 176.453 177.300 0.001 0.000 1.239 68 P CA -0.735 62.377 63.100 0.019 0.000 0.789 68 P CB 1.038 32.762 31.700 0.039 0.000 0.933 69 K N 4.261 124.651 120.400 -0.017 0.000 2.624 69 K HA 0.230 4.599 4.320 0.081 0.000 0.200 69 K C -1.800 174.790 176.600 -0.016 0.000 1.036 69 K CA -1.824 54.449 56.287 -0.022 0.000 1.029 69 K CB 1.428 33.901 32.500 -0.045 0.000 1.317 69 K HN 0.276 nan 8.250 nan 0.000 0.555 70 P HA -0.319 nan 4.420 nan 0.000 0.217 70 P C 1.251 178.556 177.300 0.008 0.000 1.162 70 P CA 1.543 64.646 63.100 0.005 0.000 0.901 70 P CB 0.383 32.087 31.700 0.007 0.000 0.793 71 E N -0.098 120.107 120.200 0.008 0.000 2.171 71 E HA -0.238 4.161 4.350 0.081 0.000 0.197 71 E C 1.702 178.315 176.600 0.022 0.000 0.997 71 E CA 1.237 57.646 56.400 0.015 0.000 0.810 71 E CB -0.254 29.455 29.700 0.014 0.000 0.738 71 E HN 0.289 nan 8.360 nan 0.000 0.467 72 Q N -0.285 119.524 119.800 0.014 0.000 2.282 72 Q HA 0.141 4.530 4.340 0.081 0.000 0.206 72 Q C -0.521 175.490 176.000 0.018 0.000 0.878 72 Q CA -0.026 55.792 55.803 0.026 0.000 0.944 72 Q CB 0.602 29.340 28.738 0.000 0.000 1.100 72 Q HN 0.107 nan 8.270 nan 0.000 0.509 73 K N -0.316 120.089 120.400 0.008 0.000 3.148 73 K HA -0.179 4.190 4.320 0.081 0.000 0.267 73 K C -0.996 175.582 176.600 -0.037 0.000 0.996 73 K CA 0.190 56.483 56.287 0.011 0.000 0.737 73 K CB -2.004 30.524 32.500 0.046 0.000 1.308 73 K HN 0.039 nan 8.250 nan 0.000 0.470 74 V N 0.793 120.649 119.914 -0.098 0.000 2.815 74 V HA 0.636 4.805 4.120 0.081 0.000 0.314 74 V C -0.510 175.516 176.094 -0.114 0.000 1.064 74 V CA -1.005 61.168 62.300 -0.211 0.000 0.952 74 V CB 1.967 33.565 31.823 -0.376 0.000 1.020 74 V HN 0.279 nan 8.190 nan 0.000 0.439 75 L N 3.453 124.611 121.223 -0.109 0.000 2.409 75 L HA 0.645 5.034 4.340 0.081 0.000 0.272 75 L C -0.656 176.194 176.870 -0.035 0.000 0.980 75 L CA 0.110 54.938 54.840 -0.021 0.000 0.826 75 L CB 2.046 44.143 42.059 0.064 0.000 1.268 75 L HN 0.720 nan 8.230 nan 0.000 0.407 76 E N 5.317 125.510 120.200 -0.012 0.000 2.199 76 E HA 0.533 4.932 4.350 0.081 0.000 0.269 76 E C -1.297 175.320 176.600 0.028 0.000 0.899 76 E CA -0.713 55.685 56.400 -0.003 0.000 0.772 76 E CB 2.581 32.274 29.700 -0.011 0.000 1.155 76 E HN 0.425 nan 8.360 nan 0.000 0.408 77 I N 2.775 123.363 120.570 0.031 0.000 2.382 77 I HA 0.308 4.526 4.170 0.081 0.000 0.286 77 I C -0.174 175.955 176.117 0.020 0.000 1.002 77 I CA -0.434 60.883 61.300 0.029 0.000 1.135 77 I CB 1.220 39.233 38.000 0.023 0.000 1.288 77 I HN 0.367 nan 8.210 nan 0.000 0.448 78 R N 4.877 125.394 120.500 0.028 0.000 2.854 78 R HA 0.848 5.237 4.340 0.081 0.000 0.271 78 R C -1.731 174.532 176.300 -0.062 0.000 0.996 78 R CA -0.492 55.613 56.100 0.007 0.000 0.961 78 R CB 1.674 32.014 30.300 0.067 0.000 1.182 78 R HN 0.748 nan 8.270 nan 0.000 0.479 79 D N -0.436 119.859 120.400 -0.175 0.000 2.655 79 D HA 0.238 4.927 4.640 0.081 0.000 0.229 79 D C -1.224 174.793 176.300 -0.472 0.000 1.229 79 D CA -0.889 52.895 54.000 -0.359 0.000 0.807 79 D CB 1.902 42.549 40.800 -0.255 0.000 1.514 79 D HN 0.428 nan 8.370 nan 0.000 0.444 80 S N 0.115 115.383 115.700 -0.720 0.000 2.577 80 S HA 0.524 5.043 4.470 0.081 0.000 0.239 80 S C 0.850 175.239 174.600 -0.351 0.000 1.236 80 S CA -0.610 57.272 58.200 -0.530 0.000 1.233 80 S CB 0.048 62.862 63.200 -0.644 0.000 0.908 80 S HN 0.693 nan 8.310 nan 0.000 0.493 81 G N 1.071 109.691 108.800 -0.300 0.000 2.489 81 G HA2 0.431 4.440 3.960 0.081 0.000 0.271 81 G HA3 0.431 4.440 3.960 0.081 0.000 0.271 81 G C 0.716 175.522 174.900 -0.157 0.000 1.427 81 G CA -0.772 44.187 45.100 -0.235 0.000 1.057 81 G HN 0.427 nan 8.290 nan 0.000 0.532 82 I N -0.047 120.450 120.570 -0.123 0.000 2.567 82 I HA 0.110 4.329 4.170 0.081 0.000 0.257 82 I C 1.503 177.573 176.117 -0.077 0.000 1.184 82 I CA 1.473 62.722 61.300 -0.084 0.000 1.451 82 I CB -0.547 37.414 38.000 -0.065 0.000 1.089 82 I HN 0.934 nan 8.210 nan 0.000 0.441 83 G N 0.785 109.528 108.800 -0.094 0.000 2.877 83 G HA2 -0.273 3.736 3.960 0.081 0.000 0.279 83 G HA3 -0.273 3.736 3.960 0.081 0.000 0.279 83 G C -0.497 174.355 174.900 -0.079 0.000 1.431 83 G CA -0.126 44.925 45.100 -0.080 0.000 0.883 83 G HN 0.264 nan 8.290 nan 0.000 0.547 84 M N 0.587 120.144 119.600 -0.072 0.000 2.518 84 M HA 0.531 5.060 4.480 0.081 0.000 0.300 84 M C 0.713 176.987 176.300 -0.044 0.000 1.175 84 M CA -0.403 54.846 55.300 -0.085 0.000 0.890 84 M CB 2.613 35.125 32.600 -0.147 0.000 1.710 84 M HN 1.060 nan 8.290 nan 0.000 0.453 85 T N -2.290 112.232 114.554 -0.054 0.000 2.788 85 T HA 0.291 4.690 4.350 0.081 0.000 0.280 85 T C 0.931 175.553 174.700 -0.129 0.000 0.984 85 T CA -0.704 61.373 62.100 -0.039 0.000 0.972 85 T CB 1.308 70.153 68.868 -0.039 0.000 1.039 85 T HN 0.827 nan 8.240 nan 0.000 0.530 86 K N 0.134 120.376 120.400 -0.264 0.000 2.097 86 K HA -0.117 4.252 4.320 0.081 0.000 0.206 86 K C 2.346 178.768 176.600 -0.297 0.000 1.049 86 K CA 1.317 57.288 56.287 -0.526 0.000 0.933 86 K CB -0.890 30.974 32.500 -1.061 0.000 0.717 86 K HN 0.717 nan 8.250 nan 0.000 0.442 87 A N 1.756 124.456 122.820 -0.200 0.000 1.858 87 A HA -0.192 4.177 4.320 0.081 0.000 0.216 87 A C 1.834 179.335 177.584 -0.139 0.000 1.190 87 A CA 1.777 53.730 52.037 -0.141 0.000 0.617 87 A CB -0.509 18.439 19.000 -0.088 0.000 0.827 87 A HN 0.509 nan 8.150 nan 0.000 0.443 88 E N -0.328 119.792 120.200 -0.133 0.000 2.204 88 E HA -0.110 4.289 4.350 0.081 0.000 0.194 88 E C 1.914 178.397 176.600 -0.195 0.000 0.989 88 E CA 0.836 57.151 56.400 -0.142 0.000 0.824 88 E CB -0.254 29.369 29.700 -0.129 0.000 0.756 88 E HN 0.624 nan 8.360 nan 0.000 0.477 89 L N 0.376 121.475 121.223 -0.206 0.000 2.044 89 L HA -0.141 4.248 4.340 0.081 0.000 0.205 89 L C 2.368 179.112 176.870 -0.210 0.000 1.075 89 L CA 0.872 55.555 54.840 -0.261 0.000 0.747 89 L CB -0.187 41.787 42.059 -0.140 0.000 0.903 89 L HN 0.108 nan 8.230 nan 0.000 0.435 90 I N -0.280 120.202 120.570 -0.148 0.000 2.252 90 I HA -0.289 3.930 4.170 0.081 0.000 0.245 90 I C 2.130 178.219 176.117 -0.048 0.000 1.102 90 I CA 1.444 62.663 61.300 -0.136 0.000 1.385 90 I CB -0.345 37.340 38.000 -0.525 0.000 1.064 90 I HN 0.282 nan 8.210 nan 0.000 0.414 91 N N 0.680 119.322 118.700 -0.097 0.000 2.062 91 N HA -0.124 4.665 4.740 0.081 0.000 0.191 91 N C 1.515 176.996 175.510 -0.049 0.000 1.042 91 N CA 1.328 54.346 53.050 -0.054 0.000 0.845 91 N CB 0.039 38.487 38.487 -0.066 0.000 1.024 91 N HN 0.255 nan 8.380 nan 0.000 0.424 92 N N -0.149 118.480 118.700 -0.118 0.000 2.463 92 N HA 0.016 4.804 4.740 0.081 0.000 0.181 92 N C -0.124 175.265 175.510 -0.200 0.000 1.078 92 N CA 0.378 53.345 53.050 -0.138 0.000 0.902 92 N CB 0.629 39.006 38.487 -0.182 0.000 0.970 92 N HN 0.276 nan 8.380 nan 0.000 0.451 93 L N 0.348 121.388 121.223 -0.306 0.000 3.096 93 L HA 0.316 4.705 4.340 0.081 0.000 0.247 93 L C 0.932 177.697 176.870 -0.175 0.000 1.321 93 L CA -0.337 54.225 54.840 -0.463 0.000 1.044 93 L CB 0.489 41.825 42.059 -1.205 0.000 1.434 93 L HN 0.152 nan 8.230 nan 0.000 0.533 94 G N -0.510 108.383 108.800 0.155 0.000 4.220 94 G HA2 -0.256 3.753 3.960 0.081 0.000 0.197 94 G HA3 -0.256 3.753 3.960 0.081 0.000 0.197 94 G C 0.999 176.142 174.900 0.404 0.000 1.518 94 G CA 0.351 45.670 45.100 0.365 0.000 0.955 94 G HN 0.258 nan 8.290 nan 0.000 0.353 95 T N 0.080 114.829 114.554 0.326 0.000 2.951 95 T HA 0.332 4.731 4.350 0.081 0.000 0.268 95 T C 1.254 176.049 174.700 0.159 0.000 1.073 95 T CA 0.806 63.040 62.100 0.223 0.000 1.134 95 T CB 0.047 69.012 68.868 0.162 0.000 0.884 95 T HN 0.346 nan 8.240 nan 0.000 0.479 96 I N 2.343 122.992 120.570 0.131 0.000 2.365 96 I HA 0.505 4.724 4.170 0.081 0.000 0.291 96 I C 0.882 177.061 176.117 0.102 0.000 1.004 96 I CA -1.206 60.150 61.300 0.093 0.000 1.311 96 I CB 0.781 38.815 38.000 0.057 0.000 1.401 96 I HN 0.256 nan 8.210 nan 0.000 0.491 97 A N 7.583 130.454 122.820 0.085 0.000 2.540 97 A HA 0.094 4.463 4.320 0.081 0.000 0.239 97 A C 0.280 177.905 177.584 0.069 0.000 1.061 97 A CA 0.178 52.261 52.037 0.077 0.000 0.758 97 A CB 0.131 19.166 19.000 0.059 0.000 0.991 97 A HN 0.686 nan 8.150 nan 0.000 0.502 98 K N 1.798 122.240 120.400 0.071 0.000 2.182 98 K HA 0.254 4.623 4.320 0.081 0.000 0.262 98 K C 1.295 177.935 176.600 0.067 0.000 0.957 98 K CA -0.002 56.327 56.287 0.070 0.000 0.842 98 K CB 1.706 34.259 32.500 0.089 0.000 1.099 98 K HN 0.820 nan 8.250 nan 0.000 0.438 99 S N 2.293 118.031 115.700 0.063 0.000 2.380 99 S HA -0.182 4.337 4.470 0.081 0.000 0.229 99 S C 1.574 176.237 174.600 0.104 0.000 1.050 99 S CA 2.330 60.571 58.200 0.068 0.000 1.100 99 S CB -0.210 63.021 63.200 0.052 0.000 0.984 99 S HN 0.851 nan 8.310 nan 0.000 0.434 100 G N -0.768 108.115 108.800 0.138 0.000 2.985 100 G HA2 0.110 4.119 3.960 0.081 0.000 0.209 100 G HA3 0.110 4.119 3.960 0.081 0.000 0.209 100 G C 1.237 176.267 174.900 0.217 0.000 1.165 100 G CA 0.794 46.044 45.100 0.249 0.000 0.776 100 G HN 0.568 nan 8.290 nan 0.000 0.541 101 T N 1.178 115.803 114.554 0.117 0.000 2.607 101 T HA -0.199 4.200 4.350 0.081 0.000 0.267 101 T C 2.283 177.011 174.700 0.046 0.000 1.049 101 T CA 1.757 63.894 62.100 0.062 0.000 1.162 101 T CB -0.084 68.786 68.868 0.005 0.000 0.863 101 T HN 0.373 nan 8.240 nan 0.000 0.424 102 K N 1.512 121.936 120.400 0.039 0.000 2.097 102 K HA 0.136 4.505 4.320 0.081 0.000 0.205 102 K C 2.313 178.911 176.600 -0.004 0.000 1.050 102 K CA 1.247 57.540 56.287 0.009 0.000 0.938 102 K CB -0.683 31.828 32.500 0.019 0.000 0.718 102 K HN 0.273 nan 8.250 nan 0.000 0.442 103 A N 0.134 122.992 122.820 0.063 0.000 1.877 103 A HA -0.125 4.244 4.320 0.081 0.000 0.216 103 A C 2.138 179.594 177.584 -0.213 0.000 1.186 103 A CA 1.528 53.617 52.037 0.086 0.000 0.620 103 A CB -0.937 18.282 19.000 0.366 0.000 0.822 103 A HN 0.481 nan 8.150 nan 0.000 0.443 104 F N 0.370 119.937 119.950 -0.638 0.000 2.102 104 F HA -0.179 4.384 4.527 0.059 0.000 0.298 104 F C 2.313 177.777 175.800 -0.561 0.000 1.105 104 F CA 1.941 59.248 58.000 -1.155 0.000 1.239 104 F CB -0.392 38.127 39.000 -0.802 0.000 0.991 104 F HN 0.154 nan 8.300 nan 0.000 0.474 105 M N 0.015 119.374 119.600 -0.401 0.000 2.080 105 M HA -0.250 4.279 4.480 0.081 0.000 0.260 105 M C 2.094 178.183 176.300 -0.352 0.000 1.068 105 M CA 2.161 57.228 55.300 -0.388 0.000 1.109 105 M CB -0.661 31.828 32.600 -0.186 0.000 1.342 105 M HN 0.209 nan 8.290 nan 0.000 0.405 106 E N 0.325 120.376 120.200 -0.248 0.000 2.077 106 E HA -0.161 4.238 4.350 0.081 0.000 0.193 106 E C 2.095 178.571 176.600 -0.206 0.000 0.989 106 E CA 1.283 57.579 56.400 -0.173 0.000 0.800 106 E CB -0.218 29.428 29.700 -0.091 0.000 0.746 106 E HN 0.518 nan 8.360 nan 0.000 0.452 107 A N 1.567 124.217 122.820 -0.284 0.000 1.877 107 A HA -0.170 4.199 4.320 0.081 0.000 0.216 107 A C 2.213 179.603 177.584 -0.323 0.000 1.186 107 A CA 0.980 52.871 52.037 -0.243 0.000 0.620 107 A CB -0.677 18.159 19.000 -0.272 0.000 0.822 107 A HN 0.174 nan 8.150 nan 0.000 0.443 108 L N -0.646 120.231 121.223 -0.578 0.000 2.079 108 L HA -0.180 4.209 4.340 0.081 0.000 0.210 108 L C 2.853 179.546 176.870 -0.295 0.000 1.081 108 L CA 1.859 56.371 54.840 -0.546 0.000 0.752 108 L CB -0.434 41.152 42.059 -0.788 0.000 0.896 108 L HN 0.440 nan 8.230 nan 0.000 0.433 109 S N -0.645 114.904 115.700 -0.251 0.000 2.368 109 S HA -0.088 4.431 4.470 0.081 0.000 0.224 109 S C 1.887 176.423 174.600 -0.106 0.000 1.029 109 S CA 1.081 59.188 58.200 -0.153 0.000 0.988 109 S CB -0.032 63.089 63.200 -0.132 0.000 0.838 109 S HN 0.517 nan 8.310 nan 0.000 0.462 110 A N -0.131 122.628 122.820 -0.101 0.000 2.248 110 A HA 0.374 4.742 4.320 0.081 0.000 0.210 110 A C 1.535 179.092 177.584 -0.045 0.000 1.174 110 A CA 1.212 53.214 52.037 -0.058 0.000 0.750 110 A CB -0.756 18.219 19.000 -0.041 0.000 0.780 110 A HN 1.022 nan 8.150 nan 0.000 0.478 111 G N -2.758 106.003 108.800 -0.064 0.000 2.175 111 G HA2 0.203 4.211 3.960 0.081 0.000 0.182 111 G HA3 0.203 4.211 3.960 0.081 0.000 0.182 111 G C 0.404 175.288 174.900 -0.026 0.000 1.003 111 G CA 0.123 45.202 45.100 -0.035 0.000 0.666 111 G HN 1.457 nan 8.290 nan 0.000 0.506 112 A N -0.084 122.698 122.820 -0.065 0.000 2.429 112 A HA 0.478 4.846 4.320 0.081 0.000 0.242 112 A C 0.419 177.992 177.584 -0.018 0.000 1.088 112 A CA 0.620 52.639 52.037 -0.030 0.000 0.784 112 A CB 0.286 19.245 19.000 -0.069 0.000 1.038 112 A HN 0.316 nan 8.150 nan 0.000 0.501 113 D N 0.438 120.878 120.400 0.067 0.000 2.256 113 D HA 0.251 4.940 4.640 0.081 0.000 0.250 113 D C 1.228 177.564 176.300 0.061 0.000 1.093 113 D CA -0.234 53.835 54.000 0.114 0.000 0.882 113 D CB 1.473 42.380 40.800 0.177 0.000 1.185 113 D HN 0.100 nan 8.370 nan 0.000 0.437 114 V N 3.107 122.905 119.914 -0.193 0.000 2.720 114 V HA -0.229 3.940 4.120 0.081 0.000 0.256 114 V C 2.262 178.375 176.094 0.031 0.000 1.082 114 V CA 2.060 64.222 62.300 -0.231 0.000 1.101 114 V CB -0.633 30.558 31.823 -1.054 0.000 0.693 114 V HN 0.672 nan 8.190 nan 0.000 0.479 115 S N -1.163 114.584 115.700 0.080 0.000 2.603 115 S HA -0.020 4.499 4.470 0.081 0.000 0.229 115 S C 1.669 176.342 174.600 0.121 0.000 0.972 115 S CA 0.812 59.078 58.200 0.110 0.000 0.935 115 S CB -0.396 62.895 63.200 0.151 0.000 0.769 115 S HN 0.562 nan 8.310 nan 0.000 0.536 116 M N 0.511 120.245 119.600 0.224 0.000 2.447 116 M HA 0.216 4.744 4.480 0.081 0.000 0.264 116 M C 1.951 178.370 176.300 0.199 0.000 1.095 116 M CA 0.426 55.899 55.300 0.288 0.000 1.125 116 M CB -0.410 32.477 32.600 0.480 0.000 1.389 116 M HN 0.406 nan 8.290 nan 0.000 0.459 117 I N 0.622 121.108 120.570 -0.139 0.000 2.147 117 I HA -0.336 3.883 4.170 0.081 0.000 0.245 117 I C 2.068 177.988 176.117 -0.329 0.000 1.059 117 I CA 2.015 62.764 61.300 -0.919 0.000 1.320 117 I CB -0.301 37.207 38.000 -0.820 0.000 1.021 117 I HN 0.341 nan 8.210 nan 0.000 0.415 118 G N -0.942 107.781 108.800 -0.127 0.000 2.448 118 G HA2 -0.265 3.744 3.960 0.081 0.000 0.219 118 G HA3 -0.265 3.744 3.960 0.081 0.000 0.219 118 G C 1.500 176.383 174.900 -0.028 0.000 1.127 118 G CA 0.564 45.630 45.100 -0.057 0.000 0.766 118 G HN 0.524 nan 8.290 nan 0.000 0.552 119 Q N -1.171 118.631 119.800 0.002 0.000 2.435 119 Q HA 0.145 4.534 4.340 0.081 0.000 0.207 119 Q C 1.160 177.053 176.000 -0.177 0.000 0.956 119 Q CA 0.301 56.063 55.803 -0.068 0.000 0.917 119 Q CB 0.000 28.696 28.738 -0.070 0.000 0.997 119 Q HN 0.580 nan 8.270 nan 0.000 0.497 120 F N -1.374 118.524 119.950 -0.087 0.000 2.695 120 F HA 0.261 4.803 4.527 0.025 0.000 0.303 120 F C 1.375 177.141 175.800 -0.056 0.000 1.091 120 F CA 0.486 58.456 58.000 -0.049 0.000 1.300 120 F CB 1.015 39.998 39.000 -0.029 0.000 1.071 120 F HN 0.069 nan 8.300 nan 0.000 0.578 121 G N 0.660 109.490 108.800 0.052 0.000 2.143 121 G HA2 -0.263 3.746 3.960 0.081 0.000 0.248 121 G HA3 -0.263 3.746 3.960 0.081 0.000 0.248 121 G C 0.487 175.426 174.900 0.065 0.000 0.991 121 G CA 0.489 45.611 45.100 0.037 0.000 0.689 121 G HN 0.608 nan 8.290 nan 0.000 0.522 122 V N -2.870 117.073 119.914 0.048 0.000 2.991 122 V HA 0.699 4.868 4.120 0.081 0.000 0.355 122 V C 1.805 177.982 176.094 0.139 0.000 1.384 122 V CA 0.935 63.321 62.300 0.143 0.000 1.171 122 V CB 0.083 31.968 31.823 0.102 0.000 1.190 122 V HN 0.814 nan 8.190 nan 0.000 0.540 123 G N 0.649 109.470 108.800 0.036 0.000 2.470 123 G HA2 -0.265 3.744 3.960 0.081 0.000 0.220 123 G HA3 -0.265 3.744 3.960 0.081 0.000 0.220 123 G C 1.101 176.029 174.900 0.046 0.000 1.121 123 G CA 1.197 46.297 45.100 0.001 0.000 0.766 123 G HN 0.643 nan 8.290 nan 0.000 0.553 124 F N 1.038 120.937 119.950 -0.084 0.000 2.126 124 F HA -0.100 4.472 4.527 0.075 0.000 0.299 124 F C 2.084 177.755 175.800 -0.216 0.000 1.096 124 F CA 0.958 58.824 58.000 -0.224 0.000 1.255 124 F CB -0.233 38.516 39.000 -0.417 0.000 0.997 124 F HN 0.222 nan 8.300 nan 0.000 0.479 125 Y N 0.651 120.902 120.300 -0.082 0.000 2.680 125 Y HA -0.084 4.517 4.550 0.085 0.000 0.303 125 Y C 2.728 178.629 175.900 0.003 0.000 1.166 125 Y CA 0.736 58.822 58.100 -0.023 0.000 1.344 125 Y CB -1.100 37.439 38.460 0.132 0.000 1.002 125 Y HN 0.245 nan 8.280 nan 0.000 0.537 126 S N 0.394 116.105 115.700 0.019 0.000 2.423 126 S HA -0.191 4.328 4.470 0.081 0.000 0.231 126 S C 1.899 176.486 174.600 -0.023 0.000 1.014 126 S CA 1.086 59.306 58.200 0.035 0.000 0.965 126 S CB -0.986 62.228 63.200 0.022 0.000 0.785 126 S HN 0.580 nan 8.310 nan 0.000 0.495 127 L N -1.556 119.546 121.223 -0.202 0.000 2.187 127 L HA 0.185 4.574 4.340 0.081 0.000 0.213 127 L C 1.784 178.393 176.870 -0.434 0.000 1.100 127 L CA 1.453 56.073 54.840 -0.367 0.000 0.765 127 L CB -1.451 40.259 42.059 -0.582 0.000 0.904 127 L HN 0.134 nan 8.230 nan 0.000 0.437 128 F N -0.115 119.734 119.950 -0.168 0.000 2.805 128 F HA 0.092 4.667 4.527 0.079 0.000 0.301 128 F C 1.843 177.596 175.800 -0.077 0.000 1.196 128 F CA 0.575 58.516 58.000 -0.099 0.000 1.439 128 F CB -0.490 38.487 39.000 -0.038 0.000 1.117 128 F HN 0.110 nan 8.300 nan 0.000 0.581 129 L N -0.808 120.422 121.223 0.011 0.000 2.127 129 L HA -0.087 4.302 4.340 0.081 0.000 0.203 129 L C 2.180 179.022 176.870 -0.045 0.000 1.080 129 L CA 0.921 55.779 54.840 0.030 0.000 0.768 129 L CB -0.361 41.740 42.059 0.070 0.000 0.924 129 L HN 0.141 nan 8.230 nan 0.000 0.444 130 V N -4.435 115.332 119.914 -0.245 0.000 3.661 130 V HA 0.483 4.652 4.120 0.081 0.000 0.271 130 V C 0.677 176.645 176.094 -0.210 0.000 1.315 130 V CA 0.074 62.215 62.300 -0.266 0.000 1.072 130 V CB -0.164 31.293 31.823 -0.610 0.000 0.830 130 V HN 0.133 nan 8.190 nan 0.000 0.443 131 A N 1.510 124.196 122.820 -0.224 0.000 2.380 131 A HA 0.748 5.116 4.320 0.081 0.000 0.315 131 A C -0.146 177.439 177.584 0.002 0.000 1.101 131 A CA 0.145 52.103 52.037 -0.131 0.000 0.771 131 A CB 1.632 20.495 19.000 -0.228 0.000 1.287 131 A HN 0.423 nan 8.150 nan 0.000 0.436 132 D N -0.267 120.184 120.400 0.085 0.000 2.479 132 D HA 0.242 4.931 4.640 0.081 0.000 0.218 132 D C 0.250 176.670 176.300 0.200 0.000 1.177 132 D CA -0.048 54.062 54.000 0.182 0.000 0.830 132 D CB 0.226 41.096 40.800 0.117 0.000 1.014 132 D HN 0.526 nan 8.370 nan 0.000 0.503 133 R N -0.311 120.277 120.500 0.147 0.000 2.633 133 R HA 0.564 4.953 4.340 0.081 0.000 0.255 133 R C -2.494 173.916 176.300 0.183 0.000 1.106 133 R CA -0.832 55.337 56.100 0.115 0.000 0.959 133 R CB 1.922 32.157 30.300 -0.110 0.000 1.259 133 R HN -0.041 nan 8.270 nan 0.000 0.453 134 V N 3.158 123.192 119.914 0.200 0.000 3.087 134 V HA 0.531 4.700 4.120 0.081 0.000 0.306 134 V C -1.703 174.626 176.094 0.392 0.000 1.187 134 V CA -0.430 62.049 62.300 0.299 0.000 0.999 134 V CB 2.605 34.483 31.823 0.091 0.000 1.049 134 V HN 0.916 nan 8.190 nan 0.000 0.431 135 Q N 3.192 123.253 119.800 0.436 0.000 2.337 135 Q HA 0.636 5.025 4.340 0.081 0.000 0.270 135 Q C -1.557 174.675 176.000 0.386 0.000 1.043 135 Q CA -0.679 55.376 55.803 0.419 0.000 0.794 135 Q CB 2.672 31.635 28.738 0.376 0.000 1.281 135 Q HN 0.620 nan 8.270 nan 0.000 0.446 136 V N 4.763 124.957 119.914 0.466 0.000 2.277 136 V HA 0.344 4.513 4.120 0.081 0.000 0.269 136 V C -0.390 175.831 176.094 0.212 0.000 1.036 136 V CA -0.413 62.043 62.300 0.260 0.000 0.821 136 V CB 0.493 32.355 31.823 0.064 0.000 1.052 136 V HN 0.636 nan 8.190 nan 0.000 0.462 137 I N 3.962 124.622 120.570 0.151 0.000 2.325 137 I HA 0.476 4.694 4.170 0.081 0.000 0.291 137 I C 0.454 176.616 176.117 0.076 0.000 1.019 137 I CA 0.651 62.028 61.300 0.128 0.000 1.302 137 I CB 1.396 39.459 38.000 0.105 0.000 1.401 137 I HN 0.557 nan 8.210 nan 0.000 0.485 138 S N 5.204 120.953 115.700 0.083 0.000 2.569 138 S HA 0.741 5.260 4.470 0.081 0.000 0.280 138 S C -1.080 173.556 174.600 0.060 0.000 1.111 138 S CA -0.748 57.475 58.200 0.038 0.000 0.887 138 S CB 1.381 64.578 63.200 -0.004 0.000 1.095 138 S HN 0.511 nan 8.310 nan 0.000 0.476 139 K N 1.747 122.163 120.400 0.026 0.000 2.637 139 K HA 0.549 4.918 4.320 0.081 0.000 0.248 139 K C -1.063 175.542 176.600 0.009 0.000 0.971 139 K CA -0.284 56.022 56.287 0.032 0.000 0.858 139 K CB 1.598 34.109 32.500 0.019 0.000 1.170 139 K HN 0.478 nan 8.250 nan 0.000 0.443 140 S N 3.109 118.822 115.700 0.021 0.000 2.565 140 S HA 0.344 4.862 4.470 0.081 0.000 0.290 140 S C 0.454 175.060 174.600 0.009 0.000 1.150 140 S CA -0.589 57.611 58.200 0.001 0.000 1.058 140 S CB 0.882 64.079 63.200 -0.004 0.000 1.032 140 S HN 0.637 nan 8.310 nan 0.000 0.510 141 N N 2.328 121.026 118.700 -0.002 0.000 2.348 141 N HA -0.066 4.723 4.740 0.081 0.000 0.185 141 N C 0.230 175.745 175.510 0.010 0.000 1.019 141 N CA 1.030 54.081 53.050 0.002 0.000 0.880 141 N CB -0.210 38.274 38.487 -0.005 0.000 0.965 141 N HN 0.620 nan 8.380 nan 0.000 0.437 142 D N -0.291 120.115 120.400 0.011 0.000 2.325 142 D HA 0.084 4.773 4.640 0.081 0.000 0.225 142 D C -0.047 176.274 176.300 0.034 0.000 1.096 142 D CA 0.405 54.415 54.000 0.016 0.000 0.844 142 D CB 0.415 41.218 40.800 0.007 0.000 0.925 142 D HN 0.175 nan 8.370 nan 0.000 0.513 143 D N -0.689 119.742 120.400 0.051 0.000 2.865 143 D HA 0.113 4.802 4.640 0.081 0.000 0.343 143 D C -0.827 175.536 176.300 0.104 0.000 1.372 143 D CA -0.450 53.608 54.000 0.097 0.000 0.862 143 D CB 0.995 41.873 40.800 0.130 0.000 1.425 143 D HN -0.280 nan 8.370 nan 0.000 0.501 144 E N 0.131 120.425 120.200 0.155 0.000 2.292 144 E HA 0.253 4.652 4.350 0.081 0.000 0.258 144 E C -0.362 176.255 176.600 0.028 0.000 1.115 144 E CA -0.659 55.762 56.400 0.034 0.000 0.929 144 E CB 0.946 30.595 29.700 -0.085 0.000 1.161 144 E HN 0.270 nan 8.360 nan 0.000 0.453 145 Q N 0.791 120.534 119.800 -0.095 0.000 2.304 145 Q HA 0.165 4.554 4.340 0.081 0.000 0.260 145 Q C -1.569 174.313 176.000 -0.197 0.000 0.965 145 Q CA 0.244 56.015 55.803 -0.054 0.000 0.898 145 Q CB 0.350 29.063 28.738 -0.041 0.000 1.196 145 Q HN 0.359 nan 8.270 nan 0.000 0.402 146 Y N 2.388 122.721 120.300 0.055 0.000 2.576 146 Y HA 0.516 5.117 4.550 0.083 0.000 0.346 146 Y C -0.590 175.377 175.900 0.111 0.000 1.018 146 Y CA -0.932 57.217 58.100 0.083 0.000 1.050 146 Y CB 1.630 40.143 38.460 0.089 0.000 1.280 146 Y HN 0.470 nan 8.280 nan 0.000 0.474 147 I N 1.344 122.104 120.570 0.318 0.000 2.389 147 I HA 0.211 4.430 4.170 0.081 0.000 0.288 147 I C -1.321 175.001 176.117 0.342 0.000 0.999 147 I CA -0.435 61.031 61.300 0.277 0.000 1.129 147 I CB 1.191 39.311 38.000 0.200 0.000 1.288 147 I HN 0.550 nan 8.210 nan 0.000 0.444 148 W N 7.651 129.034 121.300 0.140 0.000 2.429 148 W HA 0.583 5.291 4.660 0.081 0.000 0.314 148 W C -0.557 176.059 176.519 0.161 0.000 1.062 148 W CA -0.296 57.127 57.345 0.130 0.000 1.211 148 W CB 1.093 30.551 29.460 -0.004 0.000 1.305 148 W HN 0.492 nan 8.180 nan 0.000 0.476 149 E N 4.424 124.439 120.200 -0.308 0.000 2.317 149 E HA 0.595 4.993 4.350 0.081 0.000 0.270 149 E C -1.568 174.719 176.600 -0.522 0.000 0.885 149 E CA -0.743 55.508 56.400 -0.248 0.000 0.760 149 E CB 2.170 31.847 29.700 -0.037 0.000 1.227 149 E HN 0.306 nan 8.360 nan 0.000 0.434 150 S N 1.888 117.458 115.700 -0.218 0.000 2.550 150 S HA 0.347 4.865 4.470 0.081 0.000 0.270 150 S C -1.261 173.466 174.600 0.211 0.000 1.145 150 S CA -0.649 57.562 58.200 0.018 0.000 0.852 150 S CB 0.903 64.210 63.200 0.178 0.000 1.119 150 S HN 0.651 nan 8.310 nan 0.000 0.465 151 N N 1.879 120.700 118.700 0.201 0.000 2.299 151 N HA 0.412 5.201 4.740 0.081 0.000 0.246 151 N C 0.440 176.036 175.510 0.142 0.000 1.254 151 N CA 0.296 53.457 53.050 0.184 0.000 0.879 151 N CB 0.534 39.062 38.487 0.068 0.000 1.214 151 N HN 1.469 nan 8.380 nan 0.000 0.510 152 A N -1.786 121.077 122.820 0.073 0.000 2.952 152 A HA -0.088 4.280 4.320 0.081 0.000 0.252 152 A C 1.088 178.581 177.584 -0.152 0.000 1.323 152 A CA 1.006 52.864 52.037 -0.298 0.000 0.957 152 A CB -2.164 16.543 19.000 -0.488 0.000 1.130 152 A HN 0.750 nan 8.150 nan 0.000 0.799 153 G N -1.337 107.470 108.800 0.011 0.000 2.529 153 G HA2 0.478 4.486 3.960 0.081 0.000 0.234 153 G HA3 0.478 4.486 3.960 0.081 0.000 0.234 153 G C 1.178 176.137 174.900 0.098 0.000 1.527 153 G CA 0.265 45.390 45.100 0.041 0.000 1.062 153 G HN 1.475 nan 8.290 nan 0.000 0.558 154 G N -1.159 107.733 108.800 0.154 0.000 3.044 154 G HA2 0.409 4.418 3.960 0.081 0.000 0.223 154 G HA3 0.409 4.418 3.960 0.081 0.000 0.223 154 G C 0.460 175.575 174.900 0.357 0.000 1.123 154 G CA 1.030 46.267 45.100 0.228 0.000 0.765 154 G HN 0.994 nan 8.290 nan 0.000 0.546 155 S N -0.209 115.675 115.700 0.307 0.000 2.595 155 S HA 0.812 5.331 4.470 0.081 0.000 0.281 155 S C -0.941 173.766 174.600 0.179 0.000 1.117 155 S CA -1.032 57.254 58.200 0.144 0.000 0.873 155 S CB 2.074 65.266 63.200 -0.013 0.000 1.108 155 S HN 0.577 nan 8.310 nan 0.000 0.477 156 F N -0.866 119.006 119.950 -0.130 0.000 2.603 156 F HA 0.889 5.463 4.527 0.079 0.000 0.317 156 F C -0.455 175.248 175.800 -0.161 0.000 1.066 156 F CA -0.739 57.101 58.000 -0.267 0.000 0.941 156 F CB 1.384 40.009 39.000 -0.625 0.000 1.291 156 F HN 0.779 nan 8.300 nan 0.000 0.472 157 T N 0.058 114.633 114.554 0.036 0.000 2.885 157 T HA 0.793 5.192 4.350 0.081 0.000 0.285 157 T C -1.327 173.486 174.700 0.190 0.000 1.019 157 T CA -0.756 61.398 62.100 0.089 0.000 1.010 157 T CB 1.556 70.436 68.868 0.019 0.000 1.022 157 T HN 0.732 nan 8.240 nan 0.000 0.466 158 V N 2.831 122.932 119.914 0.312 0.000 2.444 158 V HA 0.646 4.814 4.120 0.081 0.000 0.294 158 V C -0.135 176.144 176.094 0.308 0.000 1.022 158 V CA -0.593 61.904 62.300 0.328 0.000 0.850 158 V CB 1.800 33.809 31.823 0.311 0.000 0.992 158 V HN 1.195 nan 8.190 nan 0.000 0.426 159 T N 5.067 119.816 114.554 0.324 0.000 2.893 159 T HA 0.512 4.911 4.350 0.081 0.000 0.293 159 T C -0.617 174.269 174.700 0.310 0.000 1.027 159 T CA -0.510 61.759 62.100 0.282 0.000 0.988 159 T CB 1.881 70.844 68.868 0.159 0.000 1.043 159 T HN 0.470 nan 8.240 nan 0.000 0.461 160 L N 3.012 124.331 121.223 0.160 0.000 2.499 160 L HA 0.233 4.621 4.340 0.081 0.000 0.273 160 L C 0.192 176.974 176.870 -0.146 0.000 1.195 160 L CA 0.113 54.783 54.840 -0.284 0.000 0.882 160 L CB 0.201 42.122 42.059 -0.230 0.000 1.133 160 L HN 0.527 nan 8.230 nan 0.000 0.483 161 D N 4.379 124.658 120.400 -0.202 0.000 2.339 161 D HA 0.104 4.793 4.640 0.081 0.000 0.256 161 D C 0.035 176.298 176.300 -0.061 0.000 1.214 161 D CA 0.384 54.342 54.000 -0.070 0.000 0.877 161 D CB 0.652 41.429 40.800 -0.039 0.000 1.111 161 D HN 0.698 nan 8.370 nan 0.000 0.478 162 E N 1.899 122.087 120.200 -0.021 0.000 2.789 162 E HA 0.048 4.446 4.350 0.081 0.000 0.217 162 E C 0.924 177.528 176.600 0.006 0.000 0.970 162 E CA 0.065 56.457 56.400 -0.014 0.000 1.201 162 E CB 1.030 30.722 29.700 -0.014 0.000 1.069 162 E HN 0.370 nan 8.360 nan 0.000 0.499 163 V N -2.791 117.133 119.914 0.018 0.000 3.548 163 V HA 0.334 4.503 4.120 0.081 0.000 0.279 163 V C 0.317 176.432 176.094 0.035 0.000 1.446 163 V CA -0.426 61.891 62.300 0.029 0.000 1.023 163 V CB 0.176 32.024 31.823 0.041 0.000 0.820 163 V HN -0.011 nan 8.190 nan 0.000 0.438 164 N N 2.058 120.778 118.700 0.034 0.000 2.459 164 N HA 0.357 5.145 4.740 0.081 0.000 0.288 164 N C -0.382 175.144 175.510 0.027 0.000 1.186 164 N CA -0.422 52.651 53.050 0.037 0.000 0.917 164 N CB 1.504 40.021 38.487 0.049 0.000 1.219 164 N HN 0.674 nan 8.380 nan 0.000 0.525 165 E N 0.045 120.262 120.200 0.028 0.000 2.438 165 E HA 0.074 4.473 4.350 0.081 0.000 0.261 165 E C -0.532 176.082 176.600 0.023 0.000 1.103 165 E CA -0.099 56.316 56.400 0.024 0.000 0.959 165 E CB 0.608 30.324 29.700 0.027 0.000 0.958 165 E HN 0.214 nan 8.360 nan 0.000 0.447 166 R N 1.591 122.103 120.500 0.020 0.000 2.234 166 R HA 0.273 4.661 4.340 0.081 0.000 0.324 166 R C -0.384 175.932 176.300 0.027 0.000 1.054 166 R CA -0.293 55.818 56.100 0.018 0.000 0.912 166 R CB 0.421 30.728 30.300 0.012 0.000 1.030 166 R HN 0.573 nan 8.270 nan 0.000 0.455 167 I N 1.098 121.685 120.570 0.028 0.000 2.353 167 I HA 0.423 4.642 4.170 0.081 0.000 0.293 167 I C 1.083 177.216 176.117 0.027 0.000 0.992 167 I CA -0.494 60.828 61.300 0.037 0.000 1.268 167 I CB 1.890 39.910 38.000 0.032 0.000 1.387 167 I HN 0.659 nan 8.210 nan 0.000 0.478 168 G N 6.297 115.120 108.800 0.037 0.000 2.476 168 G HA2 -0.185 3.824 3.960 0.081 0.000 0.218 168 G HA3 -0.185 3.824 3.960 0.081 0.000 0.218 168 G C 0.814 175.719 174.900 0.008 0.000 1.164 168 G CA 0.562 45.678 45.100 0.026 0.000 0.768 168 G HN 0.813 nan 8.290 nan 0.000 0.560 169 R N -1.935 118.561 120.500 -0.007 0.000 2.644 169 R HA 0.504 4.893 4.340 0.081 0.000 0.257 169 R C -0.455 175.803 176.300 -0.070 0.000 1.082 169 R CA 0.279 56.359 56.100 -0.033 0.000 0.927 169 R CB 0.654 30.931 30.300 -0.038 0.000 1.258 169 R HN 0.905 nan 8.270 nan 0.000 0.459 170 G N 0.947 109.703 108.800 -0.074 0.000 2.293 170 G HA2 0.065 4.073 3.960 0.081 0.000 0.282 170 G HA3 0.065 4.073 3.960 0.081 0.000 0.282 170 G C -1.502 173.351 174.900 -0.078 0.000 1.299 170 G CA -0.384 44.650 45.100 -0.111 0.000 1.018 170 G HN 0.600 nan 8.290 nan 0.000 0.478 171 T N -0.020 114.480 114.554 -0.089 0.000 2.903 171 T HA 0.720 5.119 4.350 0.081 0.000 0.299 171 T C -0.570 174.109 174.700 -0.035 0.000 1.093 171 T CA -0.398 61.668 62.100 -0.057 0.000 1.002 171 T CB 1.746 70.563 68.868 -0.085 0.000 1.127 171 T HN 0.654 nan 8.240 nan 0.000 0.488 172 I N 2.282 122.853 120.570 0.002 0.000 2.466 172 I HA 0.377 4.596 4.170 0.081 0.000 0.289 172 I C -1.299 174.845 176.117 0.044 0.000 1.026 172 I CA -0.849 60.465 61.300 0.023 0.000 1.078 172 I CB 1.938 39.961 38.000 0.038 0.000 1.249 172 I HN 0.307 nan 8.210 nan 0.000 0.429 173 L N 6.757 128.005 121.223 0.042 0.000 2.283 173 L HA 0.383 4.772 4.340 0.081 0.000 0.281 173 L C 0.273 177.168 176.870 0.042 0.000 1.033 173 L CA -0.073 54.808 54.840 0.068 0.000 0.848 173 L CB 0.712 42.811 42.059 0.067 0.000 1.226 173 L HN 0.441 nan 8.230 nan 0.000 0.429 174 R N 4.833 125.368 120.500 0.058 0.000 2.235 174 R HA 0.433 4.821 4.340 0.081 0.000 0.338 174 R C -1.204 175.064 176.300 -0.053 0.000 1.087 174 R CA -0.422 55.656 56.100 -0.037 0.000 0.948 174 R CB 0.212 30.497 30.300 -0.025 0.000 1.099 174 R HN 0.544 nan 8.270 nan 0.000 0.483 175 L N 5.880 127.026 121.223 -0.127 0.000 2.257 175 L HA 0.357 4.746 4.340 0.081 0.000 0.290 175 L C -0.614 176.152 176.870 -0.174 0.000 1.044 175 L CA -0.671 54.108 54.840 -0.101 0.000 0.810 175 L CB 0.795 42.768 42.059 -0.142 0.000 1.193 175 L HN 0.531 nan 8.230 nan 0.000 0.425 176 F N 4.132 124.053 119.950 -0.048 0.000 2.462 176 F HA 0.279 4.854 4.527 0.080 0.000 0.354 176 F C 0.630 176.404 175.800 -0.043 0.000 1.192 176 F CA -0.407 57.580 58.000 -0.021 0.000 1.173 176 F CB 0.003 39.005 39.000 0.003 0.000 1.402 176 F HN 0.296 nan 8.300 nan 0.000 0.595 177 L N 3.365 124.613 121.223 0.041 0.000 2.506 177 L HA 0.036 4.425 4.340 0.081 0.000 0.281 177 L C 0.867 177.766 176.870 0.049 0.000 1.228 177 L CA -0.074 54.773 54.840 0.010 0.000 0.850 177 L CB 0.244 42.310 42.059 0.013 0.000 1.110 177 L HN 0.488 nan 8.230 nan 0.000 0.496 178 K N 1.192 121.610 120.400 0.030 0.000 2.276 178 K HA -0.024 4.345 4.320 0.081 0.000 0.259 178 K C 0.445 177.073 176.600 0.046 0.000 1.001 178 K CA -0.541 55.772 56.287 0.044 0.000 0.927 178 K CB 0.521 33.044 32.500 0.038 0.000 0.969 178 K HN 0.475 nan 8.250 nan 0.000 0.490 179 D N 1.404 121.829 120.400 0.043 0.000 2.309 179 D HA -0.142 4.547 4.640 0.081 0.000 0.212 179 D C 0.766 177.083 176.300 0.029 0.000 0.968 179 D CA 1.281 55.303 54.000 0.036 0.000 0.882 179 D CB 0.017 40.836 40.800 0.032 0.000 0.918 179 D HN 0.535 nan 8.370 nan 0.000 0.503 180 D N -1.241 119.178 120.400 0.032 0.000 2.440 180 D HA -0.015 4.673 4.640 0.081 0.000 0.216 180 D C 0.724 177.043 176.300 0.032 0.000 1.150 180 D CA 0.072 54.088 54.000 0.026 0.000 0.832 180 D CB 0.037 40.853 40.800 0.027 0.000 0.992 180 D HN -0.066 nan 8.370 nan 0.000 0.502 181 Q N 0.344 120.174 119.800 0.050 0.000 2.157 181 Q HA 0.297 4.686 4.340 0.081 0.000 0.229 181 Q C 1.572 177.623 176.000 0.085 0.000 0.827 181 Q CA -0.112 55.752 55.803 0.100 0.000 1.055 181 Q CB 0.926 29.753 28.738 0.148 0.000 1.157 181 Q HN 0.362 nan 8.270 nan 0.000 0.482 182 L N 0.891 122.127 121.223 0.022 0.000 2.549 182 L HA -0.131 4.257 4.340 0.081 0.000 0.229 182 L C 2.079 178.928 176.870 -0.036 0.000 1.158 182 L CA 0.991 55.840 54.840 0.014 0.000 0.842 182 L CB -0.278 41.785 42.059 0.007 0.000 0.952 182 L HN 0.349 nan 8.230 nan 0.000 0.452 183 E N -0.407 119.703 120.200 -0.150 0.000 2.409 183 E HA -0.225 4.173 4.350 0.081 0.000 0.198 183 E C 1.110 177.512 176.600 -0.330 0.000 1.024 183 E CA 0.999 57.236 56.400 -0.272 0.000 0.861 183 E CB -0.190 29.270 29.700 -0.398 0.000 0.788 183 E HN 0.481 nan 8.360 nan 0.000 0.521 184 Y N 0.501 120.844 120.300 0.071 0.000 2.461 184 Y HA 0.248 4.848 4.550 0.084 0.000 0.277 184 Y C 1.457 177.403 175.900 0.076 0.000 1.182 184 Y CA 0.105 58.271 58.100 0.111 0.000 1.276 184 Y CB 0.309 38.892 38.460 0.206 0.000 1.087 184 Y HN 0.060 nan 8.280 nan 0.000 0.519 185 L N -0.668 120.623 121.223 0.114 0.000 2.554 185 L HA 0.117 4.506 4.340 0.081 0.000 0.225 185 L C 0.248 177.146 176.870 0.046 0.000 1.104 185 L CA 0.300 55.184 54.840 0.074 0.000 0.866 185 L CB 0.161 42.245 42.059 0.042 0.000 1.047 185 L HN 0.042 nan 8.230 nan 0.000 0.468 186 E N 0.815 121.031 120.200 0.026 0.000 2.259 186 E HA -0.029 4.370 4.350 0.081 0.000 0.281 186 E C 0.603 177.217 176.600 0.024 0.000 1.037 186 E CA -0.131 56.275 56.400 0.010 0.000 0.854 186 E CB 1.337 31.025 29.700 -0.020 0.000 1.051 186 E HN 0.101 nan 8.360 nan 0.000 0.409 187 E N 4.261 124.473 120.200 0.021 0.000 2.114 187 E HA -0.326 4.072 4.350 0.081 0.000 0.199 187 E C 1.581 178.193 176.600 0.021 0.000 1.008 187 E CA 1.522 57.936 56.400 0.023 0.000 0.810 187 E CB 0.204 29.912 29.700 0.013 0.000 0.739 187 E HN 0.379 nan 8.360 nan 0.000 0.456 188 K N 0.158 120.564 120.400 0.010 0.000 2.002 188 K HA -0.236 4.133 4.320 0.081 0.000 0.209 188 K C 2.412 179.020 176.600 0.013 0.000 1.048 188 K CA 1.571 57.862 56.287 0.006 0.000 0.930 188 K CB -0.146 32.352 32.500 -0.004 0.000 0.714 188 K HN -0.079 nan 8.250 nan 0.000 0.438 189 R N 1.372 121.877 120.500 0.008 0.000 2.094 189 R HA -0.104 4.285 4.340 0.081 0.000 0.239 189 R C 2.093 178.443 176.300 0.084 0.000 1.137 189 R CA 1.726 57.836 56.100 0.015 0.000 0.943 189 R CB -0.785 29.480 30.300 -0.058 0.000 0.850 189 R HN 0.292 nan 8.270 nan 0.000 0.433 190 I N 0.490 121.123 120.570 0.104 0.000 2.118 190 I HA -0.357 3.861 4.170 0.081 0.000 0.241 190 I C 2.385 178.542 176.117 0.066 0.000 1.070 190 I CA 1.811 63.184 61.300 0.121 0.000 1.327 190 I CB -0.359 37.702 38.000 0.101 0.000 1.034 190 I HN 0.237 nan 8.210 nan 0.000 0.405 191 K N 0.293 120.718 120.400 0.042 0.000 2.103 191 K HA -0.254 4.115 4.320 0.081 0.000 0.207 191 K C 2.089 178.700 176.600 0.018 0.000 1.048 191 K CA 1.576 57.876 56.287 0.021 0.000 0.930 191 K CB -0.155 32.352 32.500 0.012 0.000 0.716 191 K HN 0.337 nan 8.250 nan 0.000 0.444 192 E N 0.490 120.707 120.200 0.028 0.000 2.023 192 E HA -0.201 4.198 4.350 0.081 0.000 0.196 192 E C 1.944 178.566 176.600 0.036 0.000 1.003 192 E CA 1.684 58.098 56.400 0.024 0.000 0.809 192 E CB -0.011 29.708 29.700 0.031 0.000 0.755 192 E HN 0.183 nan 8.360 nan 0.000 0.449 193 V N 0.020 119.982 119.914 0.081 0.000 2.759 193 V HA -0.152 4.016 4.120 0.081 0.000 0.256 193 V C 2.012 178.155 176.094 0.082 0.000 1.080 193 V CA 1.322 63.693 62.300 0.119 0.000 1.101 193 V CB -0.355 31.566 31.823 0.163 0.000 0.698 193 V HN 0.285 nan 8.190 nan 0.000 0.477 194 I N 0.093 120.680 120.570 0.029 0.000 2.353 194 I HA -0.122 4.097 4.170 0.081 0.000 0.248 194 I C 2.677 178.787 176.117 -0.011 0.000 1.119 194 I CA 1.581 62.882 61.300 0.002 0.000 1.417 194 I CB -0.263 37.732 38.000 -0.007 0.000 1.078 194 I HN 0.268 nan 8.210 nan 0.000 0.421 195 K N 0.174 120.559 120.400 -0.025 0.000 2.103 195 K HA -0.136 4.233 4.320 0.081 0.000 0.204 195 K C 2.197 178.742 176.600 -0.092 0.000 1.052 195 K CA 0.835 57.086 56.287 -0.060 0.000 0.945 195 K CB -0.211 32.256 32.500 -0.054 0.000 0.722 195 K HN 0.203 nan 8.250 nan 0.000 0.443 196 R N 0.812 121.253 120.500 -0.099 0.000 2.070 196 R HA -0.116 4.273 4.340 0.081 0.000 0.233 196 R C 1.438 177.524 176.300 -0.358 0.000 1.137 196 R CA 1.494 57.441 56.100 -0.254 0.000 0.945 196 R CB 0.074 30.185 30.300 -0.315 0.000 0.845 196 R HN 0.367 nan 8.270 nan 0.000 0.430 197 H N -2.166 116.890 119.070 -0.024 0.000 2.674 197 H HA 0.311 4.916 4.556 0.083 0.000 0.274 197 H C -0.182 175.133 175.328 -0.021 0.000 1.121 197 H CA -0.035 56.005 56.048 -0.013 0.000 1.132 197 H CB 1.186 30.942 29.762 -0.009 0.000 1.606 197 H HN 0.046 nan 8.280 nan 0.000 0.558 198 S N 0.930 116.657 115.700 0.045 0.000 2.474 198 S HA 0.035 4.554 4.470 0.081 0.000 0.224 198 S C 1.226 175.785 174.600 -0.069 0.000 1.209 198 S CA -0.362 57.845 58.200 0.012 0.000 1.212 198 S CB 1.187 64.391 63.200 0.007 0.000 1.137 198 S HN 0.425 nan 8.310 nan 0.000 0.446 199 E N 0.819 120.921 120.200 -0.164 0.000 2.158 199 E HA -0.008 4.391 4.350 0.081 0.000 0.191 199 E C -0.488 175.774 176.600 -0.564 0.000 0.982 199 E CA 0.994 57.142 56.400 -0.420 0.000 0.823 199 E CB 0.163 29.471 29.700 -0.652 0.000 0.766 199 E HN 0.496 nan 8.360 nan 0.000 0.468 200 F N 1.198 121.141 119.950 -0.011 0.000 2.732 200 F HA 0.265 4.841 4.527 0.081 0.000 0.312 200 F C -0.497 175.284 175.800 -0.032 0.000 1.240 200 F CA -0.463 57.522 58.000 -0.024 0.000 1.211 200 F CB 0.954 39.941 39.000 -0.022 0.000 1.331 200 F HN -0.251 nan 8.300 nan 0.000 0.537 201 V N 1.083 121.031 119.914 0.056 0.000 2.427 201 V HA 0.450 4.619 4.120 0.081 0.000 0.286 201 V C 0.965 177.027 176.094 -0.054 0.000 1.034 201 V CA -0.308 62.011 62.300 0.031 0.000 0.893 201 V CB 1.487 33.336 31.823 0.044 0.000 0.982 201 V HN 0.537 nan 8.190 nan 0.000 0.452 202 A N 4.143 126.835 122.820 -0.214 0.000 2.208 202 A HA 0.207 4.575 4.320 0.081 0.000 0.209 202 A C 0.343 177.550 177.584 -0.628 0.000 1.161 202 A CA 0.686 52.446 52.037 -0.461 0.000 0.782 202 A CB -0.128 18.479 19.000 -0.656 0.000 0.816 202 A HN 0.700 nan 8.150 nan 0.000 0.477 203 Y N -0.143 120.178 120.300 0.035 0.000 2.446 203 Y HA 0.479 5.077 4.550 0.080 0.000 0.338 203 Y C -2.247 173.685 175.900 0.052 0.000 1.055 203 Y CA -3.423 54.703 58.100 0.043 0.000 1.101 203 Y CB 0.692 39.171 38.460 0.032 0.000 1.221 203 Y HN -0.022 nan 8.280 nan 0.000 0.460 204 P HA 0.116 nan 4.420 nan 0.000 0.267 204 P C -0.586 176.810 177.300 0.161 0.000 1.205 204 P CA 0.505 63.693 63.100 0.146 0.000 0.765 204 P CB 0.739 32.519 31.700 0.134 0.000 0.828 205 I N 3.725 124.356 120.570 0.103 0.000 2.312 205 I HA 0.186 4.405 4.170 0.081 0.000 0.290 205 I C 0.667 176.827 176.117 0.073 0.000 1.008 205 I CA -0.423 60.934 61.300 0.095 0.000 1.226 205 I CB 0.806 38.840 38.000 0.057 0.000 1.371 205 I HN 0.217 nan 8.210 nan 0.000 0.468 206 Q N 5.605 125.458 119.800 0.088 0.000 2.256 206 Q HA 0.573 4.962 4.340 0.081 0.000 0.257 206 Q C -1.084 174.940 176.000 0.041 0.000 0.936 206 Q CA -0.826 55.005 55.803 0.047 0.000 0.903 206 Q CB 2.880 31.630 28.738 0.019 0.000 1.263 206 Q HN 0.422 nan 8.270 nan 0.000 0.440 207 L N 2.609 123.845 121.223 0.022 0.000 2.313 207 L HA 0.458 4.847 4.340 0.081 0.000 0.283 207 L C -1.350 175.526 176.870 0.011 0.000 1.013 207 L CA -0.644 54.209 54.840 0.022 0.000 0.816 207 L CB 1.854 43.925 42.059 0.020 0.000 1.236 207 L HN 0.436 nan 8.230 nan 0.000 0.419 208 V N 6.304 126.226 119.914 0.014 0.000 2.318 208 V HA 0.417 4.586 4.120 0.081 0.000 0.271 208 V C -0.167 175.931 176.094 0.006 0.000 1.030 208 V CA -0.525 61.778 62.300 0.004 0.000 0.844 208 V CB 1.250 33.075 31.823 0.004 0.000 1.015 208 V HN 0.547 nan 8.190 nan 0.000 0.460 209 V N 3.999 123.915 119.914 0.003 0.000 2.483 209 V HA 0.479 4.648 4.120 0.081 0.000 0.295 209 V C 0.391 176.486 176.094 0.001 0.000 1.035 209 V CA -0.385 61.917 62.300 0.004 0.000 0.896 209 V CB 2.127 33.953 31.823 0.004 0.000 0.986 209 V HN 0.834 nan 8.190 nan 0.000 0.447 210 T N 5.685 120.240 114.554 0.002 0.000 2.771 210 T HA 0.510 4.909 4.350 0.081 0.000 0.281 210 T C -0.336 174.364 174.700 0.000 0.000 0.982 210 T CA -0.659 61.441 62.100 0.001 0.000 0.978 210 T CB 0.687 69.556 68.868 0.002 0.000 0.930 210 T HN 0.833 nan 8.240 nan 0.000 0.447 211 K N 2.349 122.748 120.400 -0.001 0.000 2.464 211 K HA 0.467 4.835 4.320 0.081 0.000 0.253 211 K C -1.054 175.546 176.600 -0.001 0.000 0.933 211 K CA -0.880 55.406 56.287 -0.001 0.000 0.801 211 K CB 2.374 34.873 32.500 -0.002 0.000 1.271 211 K HN 0.436 nan 8.250 nan 0.000 0.430 212 E N 2.117 122.317 120.200 -0.001 0.000 2.290 212 E HA 0.096 4.495 4.350 0.081 0.000 0.277 212 E C -0.539 176.060 176.600 -0.001 0.000 1.035 212 E CA -0.597 55.802 56.400 -0.001 0.000 0.873 212 E CB 1.247 30.947 29.700 0.000 0.000 1.029 212 E HN 0.354 nan 8.360 nan 0.000 0.419 213 V N 6.652 126.565 119.914 -0.001 0.000 2.479 213 V HA -0.068 4.101 4.120 0.081 0.000 0.281 213 V C 0.853 176.947 176.094 -0.001 0.000 1.031 213 V CA -0.161 62.138 62.300 -0.002 0.000 1.038 213 V CB 0.269 32.091 31.823 -0.002 0.000 0.981 213 V HN 0.688 nan 8.190 nan 0.000 0.478 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.399 4.350 0.081 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440