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 1iop_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.083 176.094 -0.019 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.837 31.823 0.023 0.000 1.184 2 L N 3.489 124.686 121.223 -0.044 0.000 2.399 2 L HA 0.712 5.058 4.340 0.009 0.000 0.266 2 L C 0.960 177.788 176.870 -0.070 0.000 1.114 2 L CA 0.607 55.301 54.840 -0.244 0.000 0.804 2 L CB 1.752 43.299 42.059 -0.853 0.000 1.146 2 L HN 0.931 nan 8.230 nan 0.000 0.451 3 S N 0.026 115.677 115.700 -0.082 0.000 2.669 3 S HA 0.227 4.702 4.470 0.009 0.000 0.270 3 S C 0.903 175.579 174.600 0.126 0.000 1.225 3 S CA -0.386 57.836 58.200 0.036 0.000 0.991 3 S CB 1.036 64.239 63.200 0.004 0.000 0.987 3 S HN 0.606 nan 8.310 nan 0.000 0.552 4 E N 1.351 121.653 120.200 0.170 0.000 2.085 4 E HA -0.041 4.315 4.350 0.009 0.000 0.194 4 E C 2.032 178.728 176.600 0.160 0.000 0.994 4 E CA 1.945 58.474 56.400 0.215 0.000 0.801 4 E CB -1.196 28.584 29.700 0.135 0.000 0.743 4 E HN 0.846 nan 8.360 nan 0.000 0.453 5 G N 0.188 109.036 108.800 0.079 0.000 2.442 5 G HA2 -0.305 3.661 3.960 0.009 0.000 0.219 5 G HA3 -0.305 3.661 3.960 0.009 0.000 0.219 5 G C 1.418 176.332 174.900 0.023 0.000 1.141 5 G CA 0.960 46.086 45.100 0.043 0.000 0.763 5 G HN 0.391 nan 8.290 nan 0.000 0.554 6 E N -0.558 119.621 120.200 -0.035 0.000 2.107 6 E HA -0.092 4.263 4.350 0.009 0.000 0.191 6 E C 2.193 178.731 176.600 -0.105 0.000 0.982 6 E CA 0.574 56.898 56.400 -0.128 0.000 0.809 6 E CB -0.187 29.357 29.700 -0.261 0.000 0.756 6 E HN 0.712 nan 8.360 nan 0.000 0.459 7 W N 1.407 122.724 121.300 0.028 0.000 2.363 7 W HA -0.157 4.508 4.660 0.009 0.000 0.296 7 W C 2.537 179.089 176.519 0.055 0.000 1.212 7 W CA 0.243 57.609 57.345 0.035 0.000 1.260 7 W CB 0.088 29.563 29.460 0.025 0.000 1.131 7 W HN 0.047 nan 8.180 nan 0.000 0.530 8 Q N 0.334 120.292 119.800 0.263 0.000 2.084 8 Q HA -0.172 4.173 4.340 0.009 0.000 0.202 8 Q C 2.212 178.323 176.000 0.185 0.000 0.978 8 Q CA 1.419 57.337 55.803 0.192 0.000 0.844 8 Q CB -1.018 27.794 28.738 0.123 0.000 0.898 8 Q HN 0.450 nan 8.270 nan 0.000 0.426 9 L N -0.344 120.958 121.223 0.130 0.000 2.046 9 L HA -0.163 4.183 4.340 0.009 0.000 0.208 9 L C 2.438 179.434 176.870 0.210 0.000 1.077 9 L CA 0.728 55.643 54.840 0.125 0.000 0.747 9 L CB -0.509 41.575 42.059 0.043 0.000 0.896 9 L HN 0.027 nan 8.230 nan 0.000 0.432 10 V N 0.105 120.138 119.914 0.199 0.000 2.307 10 V HA -0.275 3.850 4.120 0.009 0.000 0.245 10 V C 2.353 178.640 176.094 0.322 0.000 1.045 10 V CA 1.619 64.072 62.300 0.254 0.000 1.024 10 V CB -0.353 31.608 31.823 0.229 0.000 0.651 10 V HN 0.346 nan 8.190 nan 0.000 0.449 11 L N -0.555 120.854 121.223 0.311 0.000 2.141 11 L HA -0.182 4.163 4.340 0.009 0.000 0.209 11 L C 2.553 179.572 176.870 0.247 0.000 1.094 11 L CA 1.907 56.916 54.840 0.282 0.000 0.763 11 L CB -0.820 41.370 42.059 0.219 0.000 0.908 11 L HN 0.480 nan 8.230 nan 0.000 0.437 12 H N -0.148 119.012 119.070 0.149 0.000 2.353 12 H HA -0.129 4.432 4.556 0.009 0.000 0.300 12 H C 2.082 177.449 175.328 0.066 0.000 1.090 12 H CA 1.836 57.939 56.048 0.092 0.000 1.327 12 H CB 0.095 29.904 29.762 0.077 0.000 1.383 12 H HN -0.006 nan 8.280 nan 0.000 0.508 13 V N 0.039 120.055 119.914 0.170 0.000 2.453 13 V HA -0.213 3.912 4.120 0.009 0.000 0.247 13 V C 2.294 178.349 176.094 -0.065 0.000 1.048 13 V CA 1.560 63.900 62.300 0.066 0.000 1.049 13 V CB -0.693 31.300 31.823 0.282 0.000 0.672 13 V HN 0.643 nan 8.190 nan 0.000 0.457 14 W N 0.928 122.185 121.300 -0.071 0.000 2.374 14 W HA -0.205 4.460 4.660 0.009 0.000 0.288 14 W C 2.385 178.799 176.519 -0.174 0.000 1.218 14 W CA 1.604 58.883 57.345 -0.111 0.000 1.245 14 W CB -0.080 29.358 29.460 -0.035 0.000 1.126 14 W HN 0.326 nan 8.180 nan 0.000 0.545 15 A N 0.761 123.498 122.820 -0.138 0.000 2.024 15 A HA -0.219 4.106 4.320 0.009 0.000 0.220 15 A C 1.952 179.324 177.584 -0.353 0.000 1.164 15 A CA 1.559 53.470 52.037 -0.210 0.000 0.643 15 A CB -0.514 18.381 19.000 -0.175 0.000 0.806 15 A HN 0.116 nan 8.150 nan 0.000 0.451 16 K N -0.318 119.795 120.400 -0.478 0.000 2.103 16 K HA 0.010 4.336 4.320 0.009 0.000 0.204 16 K C 1.933 178.171 176.600 -0.602 0.000 1.052 16 K CA 1.169 57.120 56.287 -0.560 0.000 0.945 16 K CB -0.884 31.048 32.500 -0.948 0.000 0.722 16 K HN 0.367 nan 8.250 nan 0.000 0.443 17 V N 2.325 121.691 119.914 -0.912 0.000 2.343 17 V HA -0.202 3.924 4.120 0.009 0.000 0.247 17 V C 2.065 177.672 176.094 -0.812 0.000 1.051 17 V CA 1.676 63.159 62.300 -1.362 0.000 1.036 17 V CB -0.527 30.211 31.823 -1.808 0.000 0.654 17 V HN 0.367 nan 8.190 nan 0.000 0.451 18 E N 0.644 120.459 120.200 -0.641 0.000 2.267 18 E HA -0.186 4.170 4.350 0.009 0.000 0.197 18 E C 2.202 178.694 176.600 -0.179 0.000 0.998 18 E CA 1.138 57.349 56.400 -0.316 0.000 0.830 18 E CB -0.297 29.288 29.700 -0.190 0.000 0.751 18 E HN 0.627 nan 8.360 nan 0.000 0.491 19 A N 1.408 124.122 122.820 -0.176 0.000 2.067 19 A HA -0.133 4.193 4.320 0.009 0.000 0.219 19 A C 0.932 178.500 177.584 -0.027 0.000 1.158 19 A CA 1.176 53.164 52.037 -0.082 0.000 0.661 19 A CB 0.229 19.188 19.000 -0.069 0.000 0.801 19 A HN 0.137 nan 8.150 nan 0.000 0.452 20 D N -1.802 118.599 120.400 0.001 0.000 2.934 20 D HA 0.267 4.913 4.640 0.009 0.000 0.249 20 D C 0.580 176.950 176.300 0.116 0.000 1.293 20 D CA -0.229 53.811 54.000 0.067 0.000 0.812 20 D CB 0.167 41.017 40.800 0.085 0.000 1.439 20 D HN -0.142 nan 8.370 nan 0.000 0.555 21 V N 1.513 121.427 119.914 0.000 0.000 2.343 21 V HA -0.178 3.947 4.120 0.009 0.000 0.247 21 V C 2.587 178.694 176.094 0.021 0.000 1.051 21 V CA 2.280 64.567 62.300 -0.021 0.000 1.036 21 V CB -0.658 31.150 31.823 -0.025 0.000 0.654 21 V HN 0.581 nan 8.190 nan 0.000 0.451 22 A N 0.442 123.271 122.820 0.014 0.000 1.902 22 A HA -0.096 4.230 4.320 0.009 0.000 0.217 22 A C 2.409 179.985 177.584 -0.014 0.000 1.181 22 A CA 2.017 54.056 52.037 0.002 0.000 0.623 22 A CB -1.194 17.806 19.000 -0.000 0.000 0.818 22 A HN 0.529 nan 8.150 nan 0.000 0.443 23 G N -1.280 107.507 108.800 -0.022 0.000 2.404 23 G HA2 -0.200 3.765 3.960 0.009 0.000 0.215 23 G HA3 -0.200 3.765 3.960 0.009 0.000 0.215 23 G C 1.386 176.206 174.900 -0.133 0.000 1.174 23 G CA 1.230 46.275 45.100 -0.092 0.000 0.780 23 G HN 0.680 nan 8.290 nan 0.000 0.537 24 H N 0.223 119.231 119.070 -0.103 0.000 2.353 24 H HA 0.012 4.573 4.556 0.009 0.000 0.300 24 H C 2.825 178.091 175.328 -0.103 0.000 1.090 24 H CA 1.404 57.380 56.048 -0.120 0.000 1.327 24 H CB -0.290 29.370 29.762 -0.170 0.000 1.383 24 H HN 0.366 nan 8.280 nan 0.000 0.508 25 G N 0.122 108.941 108.800 0.032 0.000 2.446 25 G HA2 -0.297 3.669 3.960 0.009 0.000 0.217 25 G HA3 -0.297 3.669 3.960 0.009 0.000 0.217 25 G C 1.482 176.343 174.900 -0.065 0.000 1.168 25 G CA 0.821 45.911 45.100 -0.017 0.000 0.771 25 G HN 0.407 nan 8.290 nan 0.000 0.551 26 Q N 0.055 119.812 119.800 -0.072 0.000 2.061 26 Q HA -0.125 4.220 4.340 0.009 0.000 0.204 26 Q C 2.341 178.274 176.000 -0.112 0.000 0.984 26 Q CA 1.508 57.253 55.803 -0.097 0.000 0.846 26 Q CB -0.146 28.541 28.738 -0.085 0.000 0.902 26 Q HN 0.351 nan 8.270 nan 0.000 0.421 27 D N 0.535 120.872 120.400 -0.104 0.000 2.104 27 D HA -0.156 4.490 4.640 0.009 0.000 0.194 27 D C 1.879 178.126 176.300 -0.088 0.000 0.994 27 D CA 1.077 55.019 54.000 -0.098 0.000 0.830 27 D CB -0.235 40.494 40.800 -0.118 0.000 0.959 27 D HN 0.251 nan 8.370 nan 0.000 0.452 28 I N 0.438 120.962 120.570 -0.076 0.000 2.179 28 I HA -0.241 3.935 4.170 0.009 0.000 0.242 28 I C 2.438 178.445 176.117 -0.184 0.000 1.088 28 I CA 0.739 61.994 61.300 -0.074 0.000 1.357 28 I CB -0.170 37.815 38.000 -0.024 0.000 1.051 28 I HN -0.015 nan 8.210 nan 0.000 0.409 29 L N 0.251 121.310 121.223 -0.273 0.000 2.027 29 L HA -0.186 4.159 4.340 0.009 0.000 0.206 29 L C 2.523 178.978 176.870 -0.693 0.000 1.074 29 L CA 1.383 55.866 54.840 -0.595 0.000 0.745 29 L CB -0.415 41.328 42.059 -0.527 0.000 0.898 29 L HN 0.186 nan 8.230 nan 0.000 0.433 30 I N -0.384 120.000 120.570 -0.309 0.000 2.226 30 I HA -0.301 3.874 4.170 0.009 0.000 0.245 30 I C 2.813 178.853 176.117 -0.129 0.000 1.100 30 I CA 0.964 62.185 61.300 -0.131 0.000 1.374 30 I CB -0.259 37.696 38.000 -0.075 0.000 1.057 30 I HN 0.237 nan 8.210 nan 0.000 0.413 31 R N 1.485 121.894 120.500 -0.151 0.000 2.080 31 R HA -0.215 4.131 4.340 0.009 0.000 0.236 31 R C 2.180 178.401 176.300 -0.132 0.000 1.137 31 R CA 1.787 57.807 56.100 -0.133 0.000 0.943 31 R CB -0.965 29.275 30.300 -0.099 0.000 0.846 31 R HN 0.262 nan 8.270 nan 0.000 0.431 32 L N -0.257 120.861 121.223 -0.175 0.000 2.012 32 L HA -0.101 4.245 4.340 0.009 0.000 0.210 32 L C 1.930 178.809 176.870 0.015 0.000 1.073 32 L CA 1.841 56.622 54.840 -0.098 0.000 0.748 32 L CB -0.684 41.231 42.059 -0.241 0.000 0.891 32 L HN 0.178 nan 8.230 nan 0.000 0.431 33 F N -0.094 119.844 119.950 -0.020 0.000 2.216 33 F HA -0.120 4.412 4.527 0.008 0.000 0.300 33 F C 2.367 178.126 175.800 -0.068 0.000 1.085 33 F CA 0.861 58.838 58.000 -0.038 0.000 1.326 33 F CB -0.978 37.972 39.000 -0.082 0.000 1.027 33 F HN 0.095 nan 8.300 nan 0.000 0.497 34 K N -0.116 120.329 120.400 0.075 0.000 2.076 34 K HA 0.031 4.357 4.320 0.009 0.000 0.204 34 K C 2.215 178.737 176.600 -0.130 0.000 1.051 34 K CA 1.047 57.318 56.287 -0.028 0.000 0.949 34 K CB -0.762 31.703 32.500 -0.059 0.000 0.726 34 K HN 0.134 nan 8.250 nan 0.000 0.443 35 S N 0.332 115.901 115.700 -0.219 0.000 2.387 35 S HA -0.065 4.410 4.470 0.009 0.000 0.226 35 S C 0.547 174.684 174.600 -0.773 0.000 1.026 35 S CA 0.821 58.720 58.200 -0.502 0.000 0.972 35 S CB -0.096 62.749 63.200 -0.592 0.000 0.814 35 S HN 0.328 nan 8.310 nan 0.000 0.477 36 H N 0.316 119.285 119.070 -0.167 0.000 2.448 36 H HA 0.221 4.781 4.556 0.008 0.000 0.237 36 H C -2.258 173.049 175.328 -0.036 0.000 1.391 36 H CA -1.661 54.275 56.048 -0.188 0.000 1.477 36 H CB 0.718 30.259 29.762 -0.368 0.000 1.520 36 H HN 0.227 nan 8.280 nan 0.000 0.502 37 P HA -0.213 nan 4.420 nan 0.000 0.222 37 P C 1.384 178.736 177.300 0.086 0.000 1.142 37 P CA 1.072 64.214 63.100 0.070 0.000 0.788 37 P CB 0.390 32.102 31.700 0.020 0.000 0.767 38 E N 0.796 121.051 120.200 0.092 0.000 2.153 38 E HA -0.155 4.201 4.350 0.009 0.000 0.194 38 E C 1.517 178.183 176.600 0.110 0.000 0.988 38 E CA 2.032 58.502 56.400 0.115 0.000 0.811 38 E CB -1.540 28.256 29.700 0.161 0.000 0.746 38 E HN 0.312 nan 8.360 nan 0.000 0.466 39 T N -0.202 114.380 114.554 0.046 0.000 2.915 39 T HA -0.097 4.259 4.350 0.009 0.000 0.269 39 T C 1.956 176.915 174.700 0.433 0.000 1.071 39 T CA 0.875 63.061 62.100 0.142 0.000 1.132 39 T CB -0.290 68.693 68.868 0.192 0.000 0.878 39 T HN 0.114 nan 8.240 nan 0.000 0.479 40 L N 1.500 122.872 121.223 0.248 0.000 2.141 40 L HA 0.110 4.455 4.340 0.009 0.000 0.209 40 L C 2.236 179.177 176.870 0.119 0.000 1.094 40 L CA 1.677 56.474 54.840 -0.072 0.000 0.763 40 L CB -0.864 40.966 42.059 -0.382 0.000 0.908 40 L HN 0.101 nan 8.230 nan 0.000 0.437 41 E N -0.429 119.849 120.200 0.131 0.000 2.333 41 E HA -0.161 4.195 4.350 0.009 0.000 0.198 41 E C 1.889 178.570 176.600 0.136 0.000 1.007 41 E CA 0.626 57.098 56.400 0.119 0.000 0.845 41 E CB -0.095 29.673 29.700 0.115 0.000 0.766 41 E HN 0.294 nan 8.360 nan 0.000 0.507 42 K N -0.362 120.149 120.400 0.186 0.000 2.365 42 K HA 0.007 4.333 4.320 0.009 0.000 0.199 42 K C -0.228 176.271 176.600 -0.170 0.000 1.045 42 K CA 0.360 56.665 56.287 0.030 0.000 0.962 42 K CB 0.081 32.597 32.500 0.026 0.000 0.759 42 K HN 0.142 nan 8.250 nan 0.000 0.469 43 F N 1.844 121.804 119.950 0.017 0.000 2.303 43 F HA 0.147 4.679 4.527 0.009 0.000 0.368 43 F C 1.125 176.845 175.800 -0.133 0.000 1.105 43 F CA -0.798 57.157 58.000 -0.076 0.000 1.153 43 F CB 0.899 39.919 39.000 0.033 0.000 1.362 43 F HN -0.141 nan 8.300 nan 0.000 0.511 44 D N 2.022 122.405 120.400 -0.027 0.000 2.116 44 D HA -0.227 4.418 4.640 0.009 0.000 0.193 44 D C 2.195 178.451 176.300 -0.072 0.000 0.998 44 D CA 1.531 55.508 54.000 -0.039 0.000 0.836 44 D CB -0.092 40.673 40.800 -0.059 0.000 0.951 44 D HN 0.559 nan 8.370 nan 0.000 0.449 45 R N -0.225 120.129 120.500 -0.243 0.000 2.237 45 R HA -0.046 4.299 4.340 0.009 0.000 0.219 45 R C 1.234 177.408 176.300 -0.210 0.000 1.080 45 R CA 0.939 56.834 56.100 -0.340 0.000 0.995 45 R CB -0.335 29.617 30.300 -0.581 0.000 0.875 45 R HN 0.170 nan 8.270 nan 0.000 0.462 46 F N 0.852 120.862 119.950 0.099 0.000 2.724 46 F HA 0.386 4.919 4.527 0.009 0.000 0.306 46 F C 1.540 177.240 175.800 -0.166 0.000 1.100 46 F CA -0.938 57.013 58.000 -0.081 0.000 1.255 46 F CB 0.169 39.003 39.000 -0.275 0.000 1.072 46 F HN -0.191 nan 8.300 nan 0.000 0.589 47 K N 0.564 121.035 120.400 0.118 0.000 2.189 47 K HA -0.242 4.084 4.320 0.009 0.000 0.207 47 K C 1.919 178.539 176.600 0.032 0.000 1.046 47 K CA 1.919 58.236 56.287 0.051 0.000 0.928 47 K CB -0.543 32.005 32.500 0.079 0.000 0.720 47 K HN 0.478 nan 8.250 nan 0.000 0.458 48 H N 0.253 119.325 119.070 0.003 0.000 2.529 48 H HA 0.050 4.612 4.556 0.009 0.000 0.277 48 H C 0.469 175.796 175.328 -0.002 0.000 0.999 48 H CA 0.087 56.136 56.048 0.002 0.000 1.256 48 H CB -0.542 29.225 29.762 0.009 0.000 1.402 48 H HN 0.056 nan 8.280 nan 0.000 0.566 49 L N 2.371 123.257 121.223 -0.562 0.000 2.530 49 L HA 0.039 4.385 4.340 0.009 0.000 0.273 49 L C 1.220 177.982 176.870 -0.180 0.000 1.141 49 L CA 0.069 54.682 54.840 -0.379 0.000 0.905 49 L CB 0.784 42.623 42.059 -0.367 0.000 1.202 49 L HN 0.144 nan 8.230 nan 0.000 0.473 50 K N 1.073 121.410 120.400 -0.104 0.000 2.166 50 K HA 0.020 4.345 4.320 0.009 0.000 0.201 50 K C 0.856 177.426 176.600 -0.051 0.000 1.052 50 K CA 0.854 57.106 56.287 -0.059 0.000 0.969 50 K CB 0.218 32.702 32.500 -0.027 0.000 0.761 50 K HN 0.765 nan 8.250 nan 0.000 0.459 51 T N -2.563 111.961 114.554 -0.050 0.000 2.926 51 T HA 0.190 4.545 4.350 0.009 0.000 0.289 51 T C 0.875 175.550 174.700 -0.041 0.000 1.054 51 T CA -0.911 61.166 62.100 -0.039 0.000 1.015 51 T CB 2.200 71.051 68.868 -0.029 0.000 1.167 51 T HN 0.111 nan 8.240 nan 0.000 0.526 52 E N 0.377 120.557 120.200 -0.033 0.000 2.110 52 E HA -0.104 4.251 4.350 0.009 0.000 0.193 52 E C 2.234 178.812 176.600 -0.036 0.000 0.988 52 E CA 1.274 57.655 56.400 -0.032 0.000 0.804 52 E CB -0.581 29.101 29.700 -0.031 0.000 0.745 52 E HN 0.759 nan 8.360 nan 0.000 0.458 53 A N 1.224 124.025 122.820 -0.032 0.000 1.908 53 A HA -0.257 4.069 4.320 0.009 0.000 0.218 53 A C 1.965 179.531 177.584 -0.031 0.000 1.181 53 A CA 1.827 53.847 52.037 -0.029 0.000 0.627 53 A CB -0.594 18.393 19.000 -0.022 0.000 0.818 53 A HN 0.379 nan 8.150 nan 0.000 0.445 54 E N -0.725 119.454 120.200 -0.036 0.000 2.110 54 E HA -0.179 4.177 4.350 0.009 0.000 0.193 54 E C 2.096 178.661 176.600 -0.058 0.000 0.988 54 E CA 1.394 57.769 56.400 -0.041 0.000 0.804 54 E CB -0.284 29.384 29.700 -0.054 0.000 0.745 54 E HN 0.686 nan 8.360 nan 0.000 0.458 55 M N 0.498 120.055 119.600 -0.071 0.000 2.117 55 M HA -0.164 4.321 4.480 0.009 0.000 0.262 55 M C 2.180 178.435 176.300 -0.075 0.000 1.065 55 M CA 1.432 56.680 55.300 -0.087 0.000 1.114 55 M CB -0.143 32.424 32.600 -0.056 0.000 1.361 55 M HN -0.082 nan 8.290 nan 0.000 0.408 56 K N 0.192 120.558 120.400 -0.055 0.000 2.148 56 K HA -0.038 4.287 4.320 0.009 0.000 0.204 56 K C 1.940 178.518 176.600 -0.036 0.000 1.050 56 K CA 1.216 57.474 56.287 -0.049 0.000 0.942 56 K CB -0.104 32.370 32.500 -0.043 0.000 0.724 56 K HN 0.288 nan 8.250 nan 0.000 0.446 57 A N 0.652 123.455 122.820 -0.028 0.000 2.067 57 A HA -0.020 4.306 4.320 0.009 0.000 0.217 57 A C 1.140 178.725 177.584 0.003 0.000 1.156 57 A CA 0.341 52.372 52.037 -0.010 0.000 0.683 57 A CB -0.027 18.972 19.000 -0.002 0.000 0.808 57 A HN 0.165 nan 8.150 nan 0.000 0.455 58 S N 0.162 115.857 115.700 -0.008 0.000 2.481 58 S HA 0.063 4.538 4.470 0.009 0.000 0.282 58 S C 1.002 175.618 174.600 0.028 0.000 1.243 58 S CA 0.097 58.308 58.200 0.019 0.000 1.078 58 S CB 0.461 63.653 63.200 -0.013 0.000 0.916 58 S HN 0.575 nan 8.310 nan 0.000 0.495 59 E N 3.314 123.551 120.200 0.062 0.000 2.107 59 E HA -0.143 4.212 4.350 0.009 0.000 0.191 59 E C 0.682 177.343 176.600 0.102 0.000 0.982 59 E CA 1.132 57.571 56.400 0.065 0.000 0.809 59 E CB 0.034 29.773 29.700 0.065 0.000 0.756 59 E HN 0.740 nan 8.360 nan 0.000 0.459 60 D N 0.841 121.340 120.400 0.165 0.000 2.144 60 D HA -0.158 4.488 4.640 0.009 0.000 0.200 60 D C 2.069 178.546 176.300 0.295 0.000 0.978 60 D CA 0.589 54.755 54.000 0.277 0.000 0.833 60 D CB -0.175 40.859 40.800 0.390 0.000 0.961 60 D HN 0.249 nan 8.370 nan 0.000 0.470 61 L N 0.772 122.024 121.223 0.048 0.000 2.093 61 L HA -0.147 4.198 4.340 0.009 0.000 0.208 61 L C 2.307 179.137 176.870 -0.066 0.000 1.085 61 L CA 1.319 55.965 54.840 -0.323 0.000 0.755 61 L CB -0.024 41.708 42.059 -0.545 0.000 0.904 61 L HN -0.109 nan 8.230 nan 0.000 0.435 62 K N -0.116 120.276 120.400 -0.013 0.000 2.057 62 K HA -0.220 4.106 4.320 0.009 0.000 0.207 62 K C 2.130 178.760 176.600 0.051 0.000 1.049 62 K CA 1.490 57.780 56.287 0.005 0.000 0.931 62 K CB 0.040 32.543 32.500 0.005 0.000 0.714 62 K HN 0.268 nan 8.250 nan 0.000 0.440 63 K N -0.678 119.782 120.400 0.100 0.000 2.057 63 K HA -0.208 4.118 4.320 0.009 0.000 0.207 63 K C 2.184 178.882 176.600 0.164 0.000 1.049 63 K CA 1.690 58.052 56.287 0.125 0.000 0.931 63 K CB -0.290 32.299 32.500 0.148 0.000 0.714 63 K HN 0.265 nan 8.250 nan 0.000 0.440 64 H N 0.184 119.337 119.070 0.138 0.000 2.353 64 H HA -0.062 4.499 4.556 0.009 0.000 0.300 64 H C 1.974 177.371 175.328 0.115 0.000 1.090 64 H CA 1.963 58.121 56.048 0.182 0.000 1.327 64 H CB -0.514 29.430 29.762 0.304 0.000 1.383 64 H HN 0.250 nan 8.280 nan 0.000 0.508 65 G N -0.315 108.478 108.800 -0.012 0.000 2.450 65 G HA2 -0.221 3.745 3.960 0.009 0.000 0.220 65 G HA3 -0.221 3.745 3.960 0.009 0.000 0.220 65 G C 1.823 176.692 174.900 -0.052 0.000 1.130 65 G CA 1.141 46.196 45.100 -0.076 0.000 0.760 65 G HN 0.391 nan 8.290 nan 0.000 0.557 66 V N 0.850 120.757 119.914 -0.010 0.000 2.358 66 V HA -0.155 3.970 4.120 0.009 0.000 0.246 66 V C 3.135 179.235 176.094 0.011 0.000 1.047 66 V CA 2.282 64.589 62.300 0.012 0.000 1.035 66 V CB -0.856 30.985 31.823 0.031 0.000 0.658 66 V HN 0.378 nan 8.190 nan 0.000 0.452 67 T N 0.152 114.704 114.554 -0.004 0.000 2.746 67 T HA -0.161 4.195 4.350 0.009 0.000 0.267 67 T C 1.935 176.621 174.700 -0.023 0.000 1.039 67 T CA 1.678 63.782 62.100 0.007 0.000 1.142 67 T CB -0.209 68.683 68.868 0.041 0.000 0.866 67 T HN 0.291 nan 8.240 nan 0.000 0.444 68 V N 1.558 121.401 119.914 -0.117 0.000 2.270 68 V HA -0.083 4.043 4.120 0.009 0.000 0.245 68 V C 2.519 178.616 176.094 0.005 0.000 1.043 68 V CA 1.437 63.692 62.300 -0.074 0.000 1.014 68 V CB -0.697 31.047 31.823 -0.131 0.000 0.645 68 V HN 0.433 nan 8.190 nan 0.000 0.447 69 L N -0.218 121.032 121.223 0.044 0.000 2.141 69 L HA -0.150 4.195 4.340 0.009 0.000 0.209 69 L C 2.609 179.595 176.870 0.193 0.000 1.094 69 L CA 1.734 56.675 54.840 0.169 0.000 0.763 69 L CB -1.048 41.108 42.059 0.162 0.000 0.908 69 L HN 0.394 nan 8.230 nan 0.000 0.437 70 T N 0.085 114.704 114.554 0.108 0.000 2.746 70 T HA -0.147 4.209 4.350 0.009 0.000 0.267 70 T C 2.044 176.777 174.700 0.056 0.000 1.039 70 T CA 1.354 63.512 62.100 0.097 0.000 1.142 70 T CB -0.143 68.765 68.868 0.066 0.000 0.866 70 T HN 0.450 nan 8.240 nan 0.000 0.444 71 A N 1.241 124.079 122.820 0.030 0.000 1.873 71 A HA 0.022 4.347 4.320 0.009 0.000 0.215 71 A C 2.231 179.768 177.584 -0.077 0.000 1.186 71 A CA 1.173 53.209 52.037 -0.001 0.000 0.616 71 A CB -0.800 18.212 19.000 0.021 0.000 0.823 71 A HN 0.394 nan 8.150 nan 0.000 0.442 72 L N 0.202 121.352 121.223 -0.122 0.000 2.046 72 L HA -0.014 4.332 4.340 0.009 0.000 0.208 72 L C 2.365 178.963 176.870 -0.453 0.000 1.077 72 L CA 2.279 56.935 54.840 -0.308 0.000 0.747 72 L CB -1.070 40.810 42.059 -0.297 0.000 0.896 72 L HN 0.302 nan 8.230 nan 0.000 0.432 73 G N -1.169 107.432 108.800 -0.333 0.000 2.418 73 G HA2 -0.229 3.737 3.960 0.009 0.000 0.217 73 G HA3 -0.229 3.737 3.960 0.009 0.000 0.217 73 G C 1.604 176.332 174.900 -0.286 0.000 1.158 73 G CA 0.723 45.529 45.100 -0.488 0.000 0.771 73 G HN 0.619 nan 8.290 nan 0.000 0.545 74 A N 0.508 123.252 122.820 -0.126 0.000 1.972 74 A HA 0.069 4.394 4.320 0.009 0.000 0.219 74 A C 2.379 179.905 177.584 -0.097 0.000 1.169 74 A CA 1.168 53.158 52.037 -0.077 0.000 0.635 74 A CB -0.291 18.693 19.000 -0.026 0.000 0.810 74 A HN 0.397 nan 8.150 nan 0.000 0.446 75 I N -0.532 119.961 120.570 -0.127 0.000 2.193 75 I HA -0.215 3.961 4.170 0.009 0.000 0.240 75 I C 2.326 178.396 176.117 -0.078 0.000 1.084 75 I CA 0.992 62.252 61.300 -0.067 0.000 1.365 75 I CB -0.279 37.657 38.000 -0.107 0.000 1.064 75 I HN 0.281 nan 8.210 nan 0.000 0.410 76 L N 0.498 121.593 121.223 -0.215 0.000 2.079 76 L HA -0.228 4.117 4.340 0.009 0.000 0.210 76 L C 2.338 179.070 176.870 -0.230 0.000 1.081 76 L CA 1.464 56.198 54.840 -0.177 0.000 0.752 76 L CB -0.590 41.234 42.059 -0.391 0.000 0.896 76 L HN 0.205 nan 8.230 nan 0.000 0.433 77 K N -0.204 120.061 120.400 -0.225 0.000 2.442 77 K HA -0.094 4.231 4.320 0.009 0.000 0.198 77 K C 1.627 178.091 176.600 -0.226 0.000 1.042 77 K CA 0.512 56.688 56.287 -0.185 0.000 0.958 77 K CB 0.086 32.521 32.500 -0.108 0.000 0.766 77 K HN 0.141 nan 8.250 nan 0.000 0.474 78 K N 0.879 121.144 120.400 -0.225 0.000 2.459 78 K HA 0.016 4.341 4.320 0.009 0.000 0.193 78 K C 0.040 176.414 176.600 -0.377 0.000 1.030 78 K CA 0.282 56.449 56.287 -0.199 0.000 1.026 78 K CB 0.103 32.561 32.500 -0.071 0.000 0.809 78 K HN 0.080 nan 8.250 nan 0.000 0.504 79 K N 0.063 119.981 120.400 -0.804 0.000 3.156 79 K HA -0.263 4.063 4.320 0.009 0.000 0.266 79 K C 0.685 176.646 176.600 -1.065 0.000 0.966 79 K CA 0.323 55.566 56.287 -1.739 0.000 0.719 79 K CB -1.830 29.870 32.500 -1.334 0.000 1.333 79 K HN 0.530 nan 8.250 nan 0.000 0.468 80 G N -0.178 108.230 108.800 -0.653 0.000 2.258 80 G HA2 -0.287 3.679 3.960 0.009 0.000 0.233 80 G HA3 -0.287 3.679 3.960 0.009 0.000 0.233 80 G C -0.088 174.316 174.900 -0.827 0.000 1.006 80 G CA 0.199 44.961 45.100 -0.565 0.000 0.620 80 G HN 0.572 nan 8.290 nan 0.000 0.511 81 H N 1.602 120.419 119.070 -0.423 0.000 2.680 81 H HA 0.254 4.816 4.556 0.010 0.000 0.224 81 H C 0.988 176.217 175.328 -0.165 0.000 1.866 81 H CA 0.706 56.596 56.048 -0.263 0.000 1.302 81 H CB -0.743 28.912 29.762 -0.177 0.000 1.709 81 H HN 0.841 nan 8.280 nan 0.000 0.537 82 H N -0.442 118.643 119.070 0.024 0.000 2.510 82 H HA 0.115 4.677 4.556 0.009 0.000 0.266 82 H C 1.095 176.445 175.328 0.036 0.000 1.146 82 H CA -0.175 55.889 56.048 0.026 0.000 0.993 82 H CB 0.666 30.445 29.762 0.028 0.000 1.727 82 H HN 0.249 nan 8.280 nan 0.000 0.590 83 E N 2.535 122.874 120.200 0.233 0.000 2.051 83 E HA -0.146 4.210 4.350 0.009 0.000 0.192 83 E C 2.321 178.988 176.600 0.111 0.000 0.991 83 E CA 1.965 58.464 56.400 0.164 0.000 0.799 83 E CB -0.226 29.535 29.700 0.102 0.000 0.748 83 E HN 0.540 nan 8.360 nan 0.000 0.449 84 A N 0.168 123.043 122.820 0.093 0.000 1.969 84 A HA -0.149 4.176 4.320 0.009 0.000 0.218 84 A C 2.005 179.631 177.584 0.070 0.000 1.169 84 A CA 1.734 53.812 52.037 0.069 0.000 0.635 84 A CB -0.538 18.494 19.000 0.053 0.000 0.810 84 A HN 0.275 nan 8.150 nan 0.000 0.445 85 E N -0.546 119.704 120.200 0.084 0.000 2.152 85 E HA -0.038 4.318 4.350 0.009 0.000 0.192 85 E C 1.707 178.348 176.600 0.067 0.000 0.983 85 E CA 0.516 56.959 56.400 0.072 0.000 0.818 85 E CB -0.237 29.506 29.700 0.072 0.000 0.758 85 E HN 0.421 nan 8.360 nan 0.000 0.467 86 L N 1.031 122.289 121.223 0.057 0.000 2.141 86 L HA -0.119 4.226 4.340 0.009 0.000 0.209 86 L C 1.728 178.629 176.870 0.051 0.000 1.094 86 L CA 1.586 56.441 54.840 0.025 0.000 0.763 86 L CB -0.336 41.699 42.059 -0.040 0.000 0.908 86 L HN 0.008 nan 8.230 nan 0.000 0.437 87 K N -0.302 120.135 120.400 0.061 0.000 1.987 87 K HA -0.201 4.125 4.320 0.009 0.000 0.216 87 K C -0.172 176.477 176.600 0.082 0.000 1.051 87 K CA 2.073 58.400 56.287 0.067 0.000 0.942 87 K CB -1.538 30.997 32.500 0.057 0.000 0.722 87 K HN 0.294 nan 8.250 nan 0.000 0.444 88 P HA -0.164 nan 4.420 nan 0.000 0.216 88 P C 1.353 178.739 177.300 0.144 0.000 1.150 88 P CA 0.890 64.048 63.100 0.096 0.000 0.837 88 P CB 0.082 31.836 31.700 0.090 0.000 0.786 89 L N -0.301 121.015 121.223 0.155 0.000 2.017 89 L HA -0.112 4.233 4.340 0.009 0.000 0.208 89 L C 2.319 179.350 176.870 0.268 0.000 1.073 89 L CA 2.077 57.047 54.840 0.216 0.000 0.745 89 L CB -1.477 40.664 42.059 0.137 0.000 0.894 89 L HN -0.113 nan 8.230 nan 0.000 0.432 90 A N -1.280 121.656 122.820 0.193 0.000 1.902 90 A HA -0.281 4.045 4.320 0.009 0.000 0.217 90 A C 2.297 180.040 177.584 0.265 0.000 1.181 90 A CA 1.790 53.997 52.037 0.283 0.000 0.623 90 A CB -0.686 18.438 19.000 0.207 0.000 0.818 90 A HN 0.636 nan 8.150 nan 0.000 0.443 91 Q N 0.416 120.308 119.800 0.153 0.000 2.050 91 Q HA -0.181 4.165 4.340 0.009 0.000 0.202 91 Q C 2.244 178.253 176.000 0.016 0.000 0.980 91 Q CA 2.443 58.283 55.803 0.061 0.000 0.840 91 Q CB -0.215 28.545 28.738 0.036 0.000 0.898 91 Q HN 0.761 nan 8.270 nan 0.000 0.424 92 S N -0.703 115.046 115.700 0.082 0.000 2.383 92 S HA -0.172 4.303 4.470 0.009 0.000 0.227 92 S C 1.535 176.090 174.600 -0.075 0.000 1.026 92 S CA 1.327 59.511 58.200 -0.025 0.000 0.981 92 S CB -0.586 62.662 63.200 0.080 0.000 0.818 92 S HN 0.525 nan 8.310 nan 0.000 0.472 93 H N 1.734 120.885 119.070 0.135 0.000 2.428 93 H HA 0.413 4.974 4.556 0.009 0.000 0.296 93 H C 2.382 177.688 175.328 -0.036 0.000 1.062 93 H CA 1.129 57.295 56.048 0.196 0.000 1.350 93 H CB -0.418 29.542 29.762 0.330 0.000 1.403 93 H HN 0.562 nan 8.280 nan 0.000 0.533 94 A N -0.257 122.482 122.820 -0.135 0.000 1.850 94 A HA -0.083 4.243 4.320 0.009 0.000 0.212 94 A C 2.308 179.437 177.584 -0.758 0.000 1.208 94 A CA 1.690 53.282 52.037 -0.743 0.000 0.609 94 A CB -0.712 17.860 19.000 -0.713 0.000 0.860 94 A HN 0.379 nan 8.150 nan 0.000 0.448 95 T N -0.448 113.846 114.554 -0.434 0.000 2.809 95 T HA -0.044 4.311 4.350 0.009 0.000 0.260 95 T C 2.036 176.521 174.700 -0.357 0.000 1.039 95 T CA 1.526 63.408 62.100 -0.363 0.000 1.141 95 T CB -0.101 68.629 68.868 -0.229 0.000 0.869 95 T HN 0.463 nan 8.240 nan 0.000 0.437 96 K N -0.073 120.087 120.400 -0.400 0.000 2.021 96 K HA -0.054 4.272 4.320 0.009 0.000 0.205 96 K C 2.146 178.397 176.600 -0.580 0.000 1.047 96 K CA 0.931 56.903 56.287 -0.525 0.000 0.943 96 K CB 0.057 32.138 32.500 -0.698 0.000 0.725 96 K HN 0.386 nan 8.250 nan 0.000 0.439 97 H N 0.462 119.385 119.070 -0.245 0.000 2.595 97 H HA 0.150 4.712 4.556 0.009 0.000 0.265 97 H C -0.115 175.083 175.328 -0.216 0.000 0.953 97 H CA 0.316 56.221 56.048 -0.239 0.000 1.197 97 H CB 0.584 30.164 29.762 -0.304 0.000 1.438 97 H HN 0.038 nan 8.280 nan 0.000 0.531 98 K N 1.018 121.267 120.400 -0.252 0.000 3.939 98 K HA -0.125 4.201 4.320 0.009 0.000 0.281 98 K C -0.753 175.813 176.600 -0.057 0.000 0.981 98 K CA 0.215 56.281 56.287 -0.369 0.000 0.833 98 K CB -1.610 30.736 32.500 -0.258 0.000 1.501 98 K HN 0.255 nan 8.250 nan 0.000 0.445 99 I N 2.937 123.570 120.570 0.105 0.000 2.306 99 I HA 0.181 4.356 4.170 0.009 0.000 0.288 99 I C -1.423 174.902 176.117 0.346 0.000 1.036 99 I CA -2.555 58.888 61.300 0.237 0.000 1.221 99 I CB 0.721 38.964 38.000 0.404 0.000 1.385 99 I HN 0.044 nan 8.210 nan 0.000 0.472 100 P HA 0.098 nan 4.420 nan 0.000 0.269 100 P C 1.184 178.467 177.300 -0.027 0.000 1.215 100 P CA -0.340 62.721 63.100 -0.064 0.000 0.780 100 P CB 1.542 33.044 31.700 -0.329 0.000 0.898 101 I N 1.318 121.865 120.570 -0.038 0.000 2.248 101 I HA -0.254 3.922 4.170 0.009 0.000 0.248 101 I C 2.272 178.298 176.117 -0.153 0.000 1.107 101 I CA 1.811 63.036 61.300 -0.125 0.000 1.373 101 I CB -1.439 36.453 38.000 -0.180 0.000 1.055 101 I HN 0.454 nan 8.210 nan 0.000 0.418 102 K N 0.897 121.173 120.400 -0.207 0.000 2.074 102 K HA -0.228 4.098 4.320 0.009 0.000 0.209 102 K C 2.053 178.321 176.600 -0.554 0.000 1.048 102 K CA 1.690 57.759 56.287 -0.364 0.000 0.926 102 K CB -0.441 31.878 32.500 -0.301 0.000 0.713 102 K HN 0.205 nan 8.250 nan 0.000 0.444 103 Y N 0.314 120.351 120.300 -0.438 0.000 2.373 103 Y HA -0.005 4.549 4.550 0.008 0.000 0.293 103 Y C 1.879 177.732 175.900 -0.078 0.000 1.129 103 Y CA 0.526 58.476 58.100 -0.250 0.000 1.226 103 Y CB -0.407 38.096 38.460 0.071 0.000 1.000 103 Y HN 0.004 nan 8.280 nan 0.000 0.549 104 L N -0.557 120.724 121.223 0.097 0.000 2.217 104 L HA -0.142 4.204 4.340 0.009 0.000 0.211 104 L C 2.053 178.974 176.870 0.084 0.000 1.107 104 L CA 1.096 56.008 54.840 0.120 0.000 0.783 104 L CB -0.330 41.758 42.059 0.049 0.000 0.919 104 L HN 0.194 nan 8.230 nan 0.000 0.442 105 E N -0.334 119.844 120.200 -0.038 0.000 2.107 105 E HA -0.143 4.212 4.350 0.009 0.000 0.191 105 E C 2.139 178.821 176.600 0.137 0.000 0.982 105 E CA 0.839 57.242 56.400 0.004 0.000 0.809 105 E CB 0.022 29.672 29.700 -0.084 0.000 0.756 105 E HN 0.303 nan 8.360 nan 0.000 0.459 106 F N 0.897 120.835 119.950 -0.020 0.000 2.134 106 F HA -0.131 4.400 4.527 0.007 0.000 0.299 106 F C 2.273 178.069 175.800 -0.007 0.000 1.097 106 F CA 0.571 58.486 58.000 -0.141 0.000 1.264 106 F CB -0.748 37.968 39.000 -0.472 0.000 1.001 106 F HN 0.025 nan 8.300 nan 0.000 0.479 107 I N -0.900 119.811 120.570 0.236 0.000 2.394 107 I HA -0.258 3.918 4.170 0.009 0.000 0.251 107 I C 2.237 178.442 176.117 0.147 0.000 1.136 107 I CA 0.883 62.284 61.300 0.167 0.000 1.425 107 I CB -0.191 37.906 38.000 0.162 0.000 1.079 107 I HN -0.008 nan 8.210 nan 0.000 0.425 108 S N 0.579 116.375 115.700 0.160 0.000 2.368 108 S HA -0.216 4.259 4.470 0.009 0.000 0.225 108 S C 1.720 176.414 174.600 0.158 0.000 1.030 108 S CA 1.456 59.744 58.200 0.147 0.000 0.999 108 S CB -0.268 63.021 63.200 0.148 0.000 0.844 108 S HN 0.525 nan 8.310 nan 0.000 0.459 109 E N 1.249 121.555 120.200 0.176 0.000 2.051 109 E HA -0.108 4.247 4.350 0.009 0.000 0.192 109 E C 2.427 179.128 176.600 0.169 0.000 0.991 109 E CA 0.997 57.503 56.400 0.178 0.000 0.799 109 E CB -0.284 29.536 29.700 0.200 0.000 0.748 109 E HN 0.505 nan 8.360 nan 0.000 0.449 110 A N 1.344 124.250 122.820 0.143 0.000 1.908 110 A HA -0.212 4.113 4.320 0.009 0.000 0.218 110 A C 2.190 179.849 177.584 0.124 0.000 1.181 110 A CA 1.286 53.385 52.037 0.103 0.000 0.627 110 A CB -0.693 18.337 19.000 0.050 0.000 0.818 110 A HN 0.147 nan 8.150 nan 0.000 0.445 111 I N -0.437 120.203 120.570 0.117 0.000 2.127 111 I HA -0.282 3.893 4.170 0.009 0.000 0.241 111 I C 2.367 178.541 176.117 0.095 0.000 1.075 111 I CA 1.583 62.948 61.300 0.108 0.000 1.334 111 I CB -0.391 37.688 38.000 0.131 0.000 1.040 111 I HN 0.307 nan 8.210 nan 0.000 0.405 112 I N 0.058 120.720 120.570 0.154 0.000 2.208 112 I HA -0.376 3.799 4.170 0.009 0.000 0.245 112 I C 2.679 178.904 176.117 0.181 0.000 1.097 112 I CA 1.812 63.239 61.300 0.212 0.000 1.363 112 I CB -0.594 37.577 38.000 0.286 0.000 1.051 112 I HN 0.337 nan 8.210 nan 0.000 0.413 113 H N 0.517 119.641 119.070 0.090 0.000 2.321 113 H HA -0.146 4.416 4.556 0.010 0.000 0.300 113 H C 2.167 177.524 175.328 0.048 0.000 1.087 113 H CA 2.148 58.243 56.048 0.077 0.000 1.319 113 H CB -0.098 29.689 29.762 0.043 0.000 1.379 113 H HN 0.035 nan 8.280 nan 0.000 0.501 114 V N 0.812 120.769 119.914 0.072 0.000 2.343 114 V HA -0.254 3.871 4.120 0.009 0.000 0.247 114 V C 2.673 178.668 176.094 -0.166 0.000 1.051 114 V CA 1.850 64.125 62.300 -0.042 0.000 1.036 114 V CB -0.617 31.214 31.823 0.014 0.000 0.654 114 V HN 0.433 nan 8.190 nan 0.000 0.451 115 L N -0.689 120.405 121.223 -0.215 0.000 2.083 115 L HA -0.215 4.131 4.340 0.009 0.000 0.209 115 L C 2.614 179.243 176.870 -0.401 0.000 1.083 115 L CA 1.959 56.547 54.840 -0.420 0.000 0.752 115 L CB -0.901 40.580 42.059 -0.963 0.000 0.899 115 L HN 0.484 nan 8.230 nan 0.000 0.433 116 H N -0.179 118.703 119.070 -0.314 0.000 2.357 116 H HA -0.116 4.446 4.556 0.010 0.000 0.301 116 H C 2.334 177.586 175.328 -0.127 0.000 1.082 116 H CA 1.734 57.783 56.048 0.003 0.000 1.342 116 H CB 0.455 30.277 29.762 0.100 0.000 1.389 116 H HN 0.246 nan 8.280 nan 0.000 0.511 117 S N 0.336 115.904 115.700 -0.219 0.000 2.355 117 S HA -0.077 4.399 4.470 0.009 0.000 0.222 117 S C 2.191 176.614 174.600 -0.295 0.000 1.031 117 S CA 1.024 59.061 58.200 -0.271 0.000 0.993 117 S CB -0.021 63.007 63.200 -0.287 0.000 0.859 117 S HN 0.465 nan 8.310 nan 0.000 0.453 118 R N 0.025 120.290 120.500 -0.392 0.000 2.161 118 R HA 0.099 4.444 4.340 0.009 0.000 0.213 118 R C 0.206 176.069 176.300 -0.728 0.000 1.055 118 R CA 0.795 56.532 56.100 -0.605 0.000 0.996 118 R CB 0.062 29.869 30.300 -0.822 0.000 0.901 118 R HN 0.432 nan 8.270 nan 0.000 0.456 119 H N -0.950 118.057 119.070 -0.104 0.000 2.624 119 H HA 0.219 4.781 4.556 0.009 0.000 0.233 119 H C -2.130 173.196 175.328 -0.003 0.000 1.376 119 H CA -2.082 53.939 56.048 -0.046 0.000 1.137 119 H CB 0.933 30.679 29.762 -0.026 0.000 1.867 119 H HN 0.017 nan 8.280 nan 0.000 0.547 120 P HA -0.164 nan 4.420 nan 0.000 0.216 120 P C 2.013 179.339 177.300 0.043 0.000 1.157 120 P CA 1.816 64.872 63.100 -0.073 0.000 0.880 120 P CB 0.020 31.628 31.700 -0.154 0.000 0.791 121 G N -0.746 108.085 108.800 0.052 0.000 2.479 121 G HA2 -0.207 3.759 3.960 0.009 0.000 0.220 121 G HA3 -0.207 3.759 3.960 0.009 0.000 0.220 121 G C 0.995 175.959 174.900 0.107 0.000 1.115 121 G CA 0.971 46.110 45.100 0.066 0.000 0.757 121 G HN 0.279 nan 8.290 nan 0.000 0.560 122 D N -1.213 119.291 120.400 0.172 0.000 2.441 122 D HA 0.074 4.720 4.640 0.009 0.000 0.210 122 D C -0.180 176.302 176.300 0.303 0.000 1.102 122 D CA -0.348 53.784 54.000 0.219 0.000 0.840 122 D CB 0.493 41.434 40.800 0.234 0.000 0.990 122 D HN 0.241 nan 8.370 nan 0.000 0.505 123 F N 2.609 122.617 119.950 0.097 0.000 2.578 123 F HA 0.406 4.939 4.527 0.009 0.000 0.314 123 F C 0.927 176.790 175.800 0.104 0.000 1.225 123 F CA -0.907 57.160 58.000 0.112 0.000 1.215 123 F CB 0.279 39.363 39.000 0.139 0.000 1.448 123 F HN -0.256 nan 8.300 nan 0.000 0.548 124 G N 0.621 109.404 108.800 -0.027 0.000 2.553 124 G HA2 0.363 4.329 3.960 0.009 0.000 0.278 124 G HA3 0.363 4.329 3.960 0.009 0.000 0.278 124 G C 1.061 175.854 174.900 -0.177 0.000 1.349 124 G CA -0.030 45.035 45.100 -0.058 0.000 1.037 124 G HN 0.546 nan 8.290 nan 0.000 0.508 125 A N -0.560 122.194 122.820 -0.110 0.000 1.883 125 A HA -0.108 4.217 4.320 0.009 0.000 0.217 125 A C 2.027 179.516 177.584 -0.158 0.000 1.186 125 A CA 2.379 54.340 52.037 -0.127 0.000 0.624 125 A CB -0.571 18.387 19.000 -0.070 0.000 0.822 125 A HN 0.525 nan 8.150 nan 0.000 0.444 126 D N -0.165 120.160 120.400 -0.125 0.000 2.117 126 D HA -0.021 4.624 4.640 0.009 0.000 0.197 126 D C 2.248 178.462 176.300 -0.143 0.000 0.987 126 D CA 1.529 55.462 54.000 -0.113 0.000 0.829 126 D CB -0.454 40.299 40.800 -0.078 0.000 0.961 126 D HN 0.428 nan 8.370 nan 0.000 0.460 127 A N 0.651 123.364 122.820 -0.178 0.000 1.898 127 A HA -0.219 4.107 4.320 0.009 0.000 0.216 127 A C 2.137 179.512 177.584 -0.350 0.000 1.181 127 A CA 1.738 53.673 52.037 -0.171 0.000 0.620 127 A CB -0.694 18.256 19.000 -0.084 0.000 0.819 127 A HN 0.250 nan 8.150 nan 0.000 0.442 128 Q N -0.567 118.809 119.800 -0.706 0.000 2.124 128 Q HA -0.088 4.258 4.340 0.009 0.000 0.202 128 Q C 1.981 177.839 176.000 -0.236 0.000 0.977 128 Q CA 1.545 56.904 55.803 -0.740 0.000 0.850 128 Q CB -0.490 27.821 28.738 -0.712 0.000 0.901 128 Q HN 0.574 nan 8.270 nan 0.000 0.429 129 G N 0.222 108.908 108.800 -0.191 0.000 2.402 129 G HA2 -0.233 3.732 3.960 0.009 0.000 0.216 129 G HA3 -0.233 3.732 3.960 0.009 0.000 0.216 129 G C 1.442 176.282 174.900 -0.101 0.000 1.162 129 G CA 0.769 45.801 45.100 -0.113 0.000 0.777 129 G HN 0.485 nan 8.290 nan 0.000 0.539 130 A N 0.217 122.971 122.820 -0.110 0.000 1.902 130 A HA 0.024 4.350 4.320 0.009 0.000 0.217 130 A C 2.314 179.841 177.584 -0.096 0.000 1.181 130 A CA 2.224 54.186 52.037 -0.126 0.000 0.623 130 A CB -0.353 18.587 19.000 -0.101 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.443 131 M N 0.691 120.297 119.600 0.010 0.000 2.132 131 M HA -0.115 4.371 4.480 0.009 0.000 0.263 131 M C 1.791 178.134 176.300 0.071 0.000 1.065 131 M CA 2.011 57.380 55.300 0.114 0.000 1.122 131 M CB -0.828 31.984 32.600 0.354 0.000 1.365 131 M HN 0.604 nan 8.290 nan 0.000 0.411 132 N N -0.294 118.435 118.700 0.050 0.000 2.120 132 N HA -0.208 4.537 4.740 0.009 0.000 0.188 132 N C 1.645 177.155 175.510 -0.001 0.000 1.024 132 N CA 1.171 54.246 53.050 0.041 0.000 0.852 132 N CB 0.004 38.504 38.487 0.022 0.000 1.003 132 N HN 0.299 nan 8.380 nan 0.000 0.424 133 K N 0.884 121.249 120.400 -0.059 0.000 2.032 133 K HA -0.099 4.227 4.320 0.009 0.000 0.209 133 K C 2.030 178.563 176.600 -0.112 0.000 1.048 133 K CA 1.178 57.404 56.287 -0.103 0.000 0.927 133 K CB -0.501 31.892 32.500 -0.179 0.000 0.712 133 K HN 0.281 nan 8.250 nan 0.000 0.441 134 A N 1.260 123.984 122.820 -0.159 0.000 1.873 134 A HA -0.110 4.216 4.320 0.009 0.000 0.215 134 A C 2.310 179.939 177.584 0.074 0.000 1.186 134 A CA 1.175 53.142 52.037 -0.118 0.000 0.616 134 A CB -0.598 18.312 19.000 -0.150 0.000 0.823 134 A HN 0.205 nan 8.150 nan 0.000 0.442 135 L N -0.785 120.481 121.223 0.072 0.000 2.141 135 L HA -0.172 4.174 4.340 0.009 0.000 0.209 135 L C 2.554 179.531 176.870 0.178 0.000 1.094 135 L CA 1.329 56.253 54.840 0.140 0.000 0.763 135 L CB -0.506 41.621 42.059 0.114 0.000 0.908 135 L HN 0.482 nan 8.230 nan 0.000 0.437 136 E N -0.034 120.221 120.200 0.092 0.000 2.072 136 E HA -0.234 4.121 4.350 0.009 0.000 0.191 136 E C 2.116 178.749 176.600 0.055 0.000 0.985 136 E CA 0.889 57.322 56.400 0.055 0.000 0.801 136 E CB -0.060 29.651 29.700 0.017 0.000 0.750 136 E HN 0.251 nan 8.360 nan 0.000 0.452 137 L N 0.781 122.056 121.223 0.087 0.000 2.012 137 L HA -0.182 4.164 4.340 0.009 0.000 0.210 137 L C 2.146 179.109 176.870 0.154 0.000 1.073 137 L CA 1.582 56.497 54.840 0.125 0.000 0.748 137 L CB -0.628 41.542 42.059 0.186 0.000 0.891 137 L HN 0.101 nan 8.230 nan 0.000 0.431 138 F N 0.605 120.578 119.950 0.038 0.000 2.069 138 F HA -0.252 4.280 4.527 0.009 0.000 0.298 138 F C 2.538 178.267 175.800 -0.120 0.000 1.113 138 F CA 1.968 59.919 58.000 -0.081 0.000 1.214 138 F CB -0.438 38.511 39.000 -0.085 0.000 0.978 138 F HN 0.016 nan 8.300 nan 0.000 0.474 139 R N 0.109 120.449 120.500 -0.266 0.000 2.120 139 R HA -0.176 4.170 4.340 0.009 0.000 0.234 139 R C 2.228 178.328 176.300 -0.333 0.000 1.123 139 R CA 1.579 57.433 56.100 -0.410 0.000 0.975 139 R CB -0.439 29.770 30.300 -0.151 0.000 0.866 139 R HN 0.257 nan 8.270 nan 0.000 0.446 140 K N 1.220 121.510 120.400 -0.183 0.000 2.001 140 K HA -0.141 4.184 4.320 0.009 0.000 0.208 140 K C 1.426 177.934 176.600 -0.153 0.000 1.048 140 K CA 1.906 58.113 56.287 -0.133 0.000 0.932 140 K CB -0.103 32.364 32.500 -0.055 0.000 0.715 140 K HN -0.049 nan 8.250 nan 0.000 0.437 141 D N 0.112 120.431 120.400 -0.135 0.000 2.144 141 D HA -0.123 4.523 4.640 0.009 0.000 0.200 141 D C 1.844 178.008 176.300 -0.227 0.000 0.978 141 D CA 0.886 54.821 54.000 -0.108 0.000 0.833 141 D CB -0.111 40.706 40.800 0.028 0.000 0.961 141 D HN 0.225 nan 8.370 nan 0.000 0.470 142 I N 0.732 121.038 120.570 -0.439 0.000 2.315 142 I HA -0.157 4.018 4.170 0.009 0.000 0.248 142 I C 2.080 177.872 176.117 -0.542 0.000 1.117 142 I CA 0.745 61.714 61.300 -0.551 0.000 1.404 142 I CB -0.111 37.334 38.000 -0.925 0.000 1.071 142 I HN -0.085 nan 8.210 nan 0.000 0.419 143 A N 0.107 122.641 122.820 -0.475 0.000 1.930 143 A HA -0.058 4.267 4.320 0.009 0.000 0.217 143 A C 2.468 179.975 177.584 -0.128 0.000 1.175 143 A CA 1.533 53.357 52.037 -0.355 0.000 0.627 143 A CB -1.063 17.780 19.000 -0.261 0.000 0.815 143 A HN 0.462 nan 8.150 nan 0.000 0.443 144 A N -0.426 122.330 122.820 -0.107 0.000 1.898 144 A HA -0.115 4.211 4.320 0.009 0.000 0.216 144 A C 2.114 179.707 177.584 0.016 0.000 1.181 144 A CA 1.704 53.721 52.037 -0.034 0.000 0.620 144 A CB -0.337 18.643 19.000 -0.033 0.000 0.819 144 A HN 0.292 nan 8.150 nan 0.000 0.442 145 K N -1.077 119.330 120.400 0.013 0.000 2.097 145 K HA -0.116 4.210 4.320 0.009 0.000 0.206 145 K C 1.809 178.531 176.600 0.204 0.000 1.049 145 K CA 1.131 57.467 56.287 0.082 0.000 0.933 145 K CB -0.558 31.981 32.500 0.064 0.000 0.717 145 K HN 0.582 nan 8.250 nan 0.000 0.442 146 Y N 1.980 122.279 120.300 -0.003 0.000 2.128 146 Y HA -0.227 4.328 4.550 0.008 0.000 0.284 146 Y C 2.184 178.104 175.900 0.033 0.000 1.154 146 Y CA 1.148 59.276 58.100 0.047 0.000 1.149 146 Y CB -0.345 38.116 38.460 0.001 0.000 0.976 146 Y HN -0.009 nan 8.280 nan 0.000 0.505 147 K N 0.423 120.919 120.400 0.159 0.000 2.032 147 K HA -0.201 4.124 4.320 0.009 0.000 0.209 147 K C 1.874 178.509 176.600 0.058 0.000 1.048 147 K CA 1.701 58.031 56.287 0.071 0.000 0.927 147 K CB -0.697 31.823 32.500 0.033 0.000 0.712 147 K HN 0.495 nan 8.250 nan 0.000 0.441 148 E N 0.744 120.980 120.200 0.060 0.000 2.160 148 E HA -0.131 4.224 4.350 0.009 0.000 0.195 148 E C 1.866 178.490 176.600 0.042 0.000 0.991 148 E CA 0.784 57.210 56.400 0.043 0.000 0.810 148 E CB -0.143 29.583 29.700 0.042 0.000 0.742 148 E HN 0.227 nan 8.360 nan 0.000 0.466 149 L N -0.690 120.568 121.223 0.057 0.000 2.591 149 L HA 0.167 4.513 4.340 0.009 0.000 0.228 149 L C 1.303 178.183 176.870 0.017 0.000 1.133 149 L CA 0.316 55.175 54.840 0.032 0.000 0.880 149 L CB 0.142 42.220 42.059 0.032 0.000 1.033 149 L HN 0.274 nan 8.230 nan 0.000 0.450 150 G N -0.782 108.039 108.800 0.036 0.000 2.132 150 G HA2 -0.361 3.605 3.960 0.009 0.000 0.234 150 G HA3 -0.361 3.605 3.960 0.009 0.000 0.234 150 G C 0.413 175.356 174.900 0.071 0.000 0.989 150 G CA 0.323 45.442 45.100 0.032 0.000 0.676 150 G HN 0.292 nan 8.290 nan 0.000 0.522 151 Y N -0.323 119.909 120.300 -0.114 0.000 2.464 151 Y HA 0.363 4.919 4.550 0.010 0.000 0.288 151 Y C 2.015 177.855 175.900 -0.099 0.000 1.133 151 Y CA 2.004 59.995 58.100 -0.182 0.000 1.223 151 Y CB 0.263 38.464 38.460 -0.433 0.000 1.187 151 Y HN 0.329 nan 8.280 nan 0.000 0.539 152 Q N -0.965 118.793 119.800 -0.069 0.000 5.467 152 Q HA -0.096 4.249 4.340 0.009 0.000 0.277 152 Q C 0.358 176.274 176.000 -0.139 0.000 2.282 152 Q CA 1.943 57.678 55.803 -0.113 0.000 0.387 152 Q CB -1.976 26.682 28.738 -0.133 0.000 0.222 152 Q HN 0.686 nan 8.270 nan 0.000 0.654 153 G N 0.000 108.573 108.800 -0.378 0.000 5.446 153 G HA2 0.000 3.966 3.960 0.009 0.000 0.244 153 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 153 G CA 0.000 44.953 45.100 -0.245 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925