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 2bw9_1_M DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIWI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GNFGADAQGA 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 0.000 176.068 176.094 -0.044 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.829 31.823 0.009 0.000 1.184 2 L N 3.378 124.554 121.223 -0.078 0.000 2.399 2 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 2 L C 0.909 177.718 176.870 -0.101 0.000 1.114 2 L CA 0.566 55.243 54.840 -0.271 0.000 0.804 2 L CB 1.771 43.292 42.059 -0.897 0.000 1.146 2 L HN 0.933 nan 8.230 nan 0.000 0.451 3 S N 0.031 115.663 115.700 -0.113 0.000 2.652 3 S HA 0.225 4.695 4.470 -0.000 0.000 0.270 3 S C 0.880 175.547 174.600 0.112 0.000 1.243 3 S CA -0.435 57.775 58.200 0.017 0.000 0.999 3 S CB 1.147 64.341 63.200 -0.010 0.000 0.973 3 S HN 0.608 nan 8.310 nan 0.000 0.544 4 E N 1.650 121.954 120.200 0.173 0.000 2.118 4 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 4 E C 1.961 178.660 176.600 0.164 0.000 0.992 4 E CA 1.913 58.448 56.400 0.225 0.000 0.804 4 E CB -1.129 28.653 29.700 0.137 0.000 0.741 4 E HN 0.853 nan 8.360 nan 0.000 0.458 5 G N 0.264 109.112 108.800 0.079 0.000 2.418 5 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 5 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 5 G C 1.412 176.328 174.900 0.027 0.000 1.158 5 G CA 0.837 45.963 45.100 0.044 0.000 0.771 5 G HN 0.379 nan 8.290 nan 0.000 0.545 6 E N -0.435 119.745 120.200 -0.033 0.000 2.072 6 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 6 E C 2.208 178.751 176.600 -0.095 0.000 0.985 6 E CA 0.629 56.955 56.400 -0.123 0.000 0.801 6 E CB -0.203 29.339 29.700 -0.263 0.000 0.750 6 E HN 0.703 nan 8.360 nan 0.000 0.452 7 W N 1.511 122.821 121.300 0.016 0.000 2.358 7 W HA -0.175 4.485 4.660 0.000 0.000 0.303 7 W C 2.586 179.127 176.519 0.037 0.000 1.208 7 W CA 0.320 57.677 57.345 0.020 0.000 1.274 7 W CB 0.056 29.523 29.460 0.013 0.000 1.138 7 W HN 0.053 nan 8.180 nan 0.000 0.515 8 Q N 0.289 120.246 119.800 0.261 0.000 2.084 8 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 8 Q C 2.219 178.324 176.000 0.176 0.000 0.978 8 Q CA 1.412 57.324 55.803 0.181 0.000 0.844 8 Q CB -1.035 27.768 28.738 0.108 0.000 0.898 8 Q HN 0.454 nan 8.270 nan 0.000 0.426 9 L N -0.228 121.075 121.223 0.133 0.000 2.083 9 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 9 L C 2.424 179.418 176.870 0.207 0.000 1.083 9 L CA 0.720 55.646 54.840 0.144 0.000 0.752 9 L CB -0.505 41.594 42.059 0.067 0.000 0.899 9 L HN 0.038 nan 8.230 nan 0.000 0.433 10 V N -0.313 119.717 119.914 0.193 0.000 2.270 10 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 10 V C 2.344 178.602 176.094 0.273 0.000 1.043 10 V CA 1.222 63.659 62.300 0.229 0.000 1.014 10 V CB -0.342 31.606 31.823 0.209 0.000 0.645 10 V HN 0.287 nan 8.190 nan 0.000 0.447 11 L N -0.192 121.193 121.223 0.269 0.000 2.201 11 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 11 L C 2.366 179.380 176.870 0.240 0.000 1.105 11 L CA 1.979 56.966 54.840 0.245 0.000 0.775 11 L CB -1.819 40.352 42.059 0.187 0.000 0.913 11 L HN 0.533 nan 8.230 nan 0.000 0.440 12 H N -0.503 118.647 119.070 0.134 0.000 2.395 12 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 12 H C 2.143 177.502 175.328 0.052 0.000 1.070 12 H CA 1.662 57.760 56.048 0.084 0.000 1.356 12 H CB 0.134 29.940 29.762 0.073 0.000 1.401 12 H HN 0.011 nan 8.280 nan 0.000 0.524 13 V N 0.098 120.017 119.914 0.008 0.000 2.591 13 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 13 V C 2.043 178.026 176.094 -0.185 0.000 1.053 13 V CA 1.345 63.562 62.300 -0.138 0.000 1.068 13 V CB -0.525 31.349 31.823 0.085 0.000 0.689 13 V HN 0.684 nan 8.190 nan 0.000 0.462 14 W N 0.527 121.730 121.300 -0.162 0.000 2.402 14 W HA -0.117 4.543 4.660 0.000 0.000 0.286 14 W C 2.191 178.583 176.519 -0.213 0.000 1.221 14 W CA 1.398 58.635 57.345 -0.179 0.000 1.257 14 W CB -0.164 29.246 29.460 -0.084 0.000 1.120 14 W HN 0.420 nan 8.180 nan 0.000 0.551 15 A N 0.615 123.384 122.820 -0.085 0.000 2.070 15 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 15 A C 1.946 179.359 177.584 -0.285 0.000 1.159 15 A CA 1.299 53.252 52.037 -0.139 0.000 0.656 15 A CB -0.427 18.534 19.000 -0.065 0.000 0.800 15 A HN 0.052 nan 8.150 nan 0.000 0.453 16 K N -0.329 119.819 120.400 -0.420 0.000 2.076 16 K HA 0.031 4.351 4.320 -0.000 0.000 0.204 16 K C 1.959 178.232 176.600 -0.545 0.000 1.051 16 K CA 1.122 57.129 56.287 -0.467 0.000 0.949 16 K CB -1.022 31.046 32.500 -0.720 0.000 0.726 16 K HN 0.324 nan 8.250 nan 0.000 0.443 17 V N 2.338 121.749 119.914 -0.839 0.000 2.332 17 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 17 V C 1.975 177.512 176.094 -0.929 0.000 1.055 17 V CA 1.775 63.313 62.300 -1.269 0.000 1.038 17 V CB -0.526 30.357 31.823 -1.567 0.000 0.651 17 V HN 0.392 nan 8.190 nan 0.000 0.450 18 E N 0.200 119.984 120.200 -0.693 0.000 2.401 18 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 18 E C 2.117 178.579 176.600 -0.230 0.000 1.023 18 E CA 0.917 57.081 56.400 -0.393 0.000 0.859 18 E CB -0.244 29.311 29.700 -0.241 0.000 0.780 18 E HN 0.644 nan 8.360 nan 0.000 0.523 19 A N 1.327 124.018 122.820 -0.215 0.000 2.119 19 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 19 A C 0.896 178.451 177.584 -0.048 0.000 1.153 19 A CA 0.951 52.929 52.037 -0.098 0.000 0.692 19 A CB 0.311 19.273 19.000 -0.064 0.000 0.799 19 A HN 0.118 nan 8.150 nan 0.000 0.458 20 D N -1.735 118.637 120.400 -0.047 0.000 2.934 20 D HA 0.132 4.772 4.640 -0.000 0.000 0.249 20 D C 0.477 176.822 176.300 0.074 0.000 1.293 20 D CA 0.133 54.160 54.000 0.045 0.000 0.812 20 D CB 0.192 41.059 40.800 0.110 0.000 1.439 20 D HN -0.090 nan 8.370 nan 0.000 0.555 21 V N 2.259 122.138 119.914 -0.059 0.000 2.332 21 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 21 V C 2.100 178.187 176.094 -0.011 0.000 1.055 21 V CA 2.779 65.022 62.300 -0.094 0.000 1.038 21 V CB -0.328 31.439 31.823 -0.093 0.000 0.651 21 V HN 0.512 nan 8.190 nan 0.000 0.450 22 A N 0.028 122.854 122.820 0.009 0.000 1.877 22 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 22 A C 2.389 179.980 177.584 0.011 0.000 1.186 22 A CA 1.971 54.019 52.037 0.020 0.000 0.620 22 A CB -1.486 17.528 19.000 0.024 0.000 0.822 22 A HN 0.690 nan 8.150 nan 0.000 0.443 23 G N -1.484 107.320 108.800 0.006 0.000 2.408 23 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 23 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 23 G C 1.378 176.210 174.900 -0.114 0.000 1.150 23 G CA 1.271 46.337 45.100 -0.056 0.000 0.776 23 G HN 0.687 nan 8.290 nan 0.000 0.542 24 H N 0.110 119.102 119.070 -0.130 0.000 2.389 24 H HA 0.065 4.621 4.556 -0.000 0.000 0.299 24 H C 2.804 178.014 175.328 -0.198 0.000 1.081 24 H CA 1.213 57.158 56.048 -0.172 0.000 1.345 24 H CB -0.282 29.341 29.762 -0.232 0.000 1.393 24 H HN 0.340 nan 8.280 nan 0.000 0.520 25 G N 0.179 108.941 108.800 -0.063 0.000 2.418 25 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 25 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 25 G C 1.461 176.262 174.900 -0.165 0.000 1.158 25 G CA 0.721 45.713 45.100 -0.181 0.000 0.771 25 G HN 0.406 nan 8.290 nan 0.000 0.545 26 Q N 0.052 119.838 119.800 -0.024 0.000 2.050 26 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 26 Q C 2.278 178.272 176.000 -0.010 0.000 0.980 26 Q CA 1.418 57.246 55.803 0.042 0.000 0.840 26 Q CB -0.120 28.628 28.738 0.016 0.000 0.898 26 Q HN 0.325 nan 8.270 nan 0.000 0.424 27 D N 0.563 120.913 120.400 -0.083 0.000 2.117 27 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 27 D C 1.810 178.047 176.300 -0.104 0.000 0.987 27 D CA 0.963 54.907 54.000 -0.093 0.000 0.829 27 D CB -0.133 40.583 40.800 -0.139 0.000 0.961 27 D HN 0.247 nan 8.370 nan 0.000 0.460 28 I N -0.611 119.851 120.570 -0.181 0.000 2.202 28 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 28 I C 2.279 178.234 176.117 -0.269 0.000 1.091 28 I CA 0.922 62.067 61.300 -0.258 0.000 1.368 28 I CB -0.269 37.489 38.000 -0.404 0.000 1.058 28 I HN 0.110 nan 8.210 nan 0.000 0.410 29 W N 1.119 122.262 121.300 -0.262 0.000 2.333 29 W HA -0.200 4.459 4.660 -0.001 0.000 0.316 29 W C 2.544 178.782 176.519 -0.468 0.000 1.215 29 W CA 0.525 57.577 57.345 -0.488 0.000 1.278 29 W CB -0.261 28.998 29.460 -0.334 0.000 1.154 29 W HN 0.011 nan 8.180 nan 0.000 0.486 30 I N 0.078 120.690 120.570 0.071 0.000 2.208 30 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 30 I C 2.528 178.639 176.117 -0.010 0.000 1.097 30 I CA 1.317 62.657 61.300 0.066 0.000 1.363 30 I CB -0.592 37.432 38.000 0.039 0.000 1.051 30 I HN -0.053 nan 8.210 nan 0.000 0.413 31 R N 1.383 121.842 120.500 -0.068 0.000 2.081 31 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 31 R C 2.122 178.354 176.300 -0.114 0.000 1.131 31 R CA 1.616 57.647 56.100 -0.114 0.000 0.960 31 R CB -0.750 29.470 30.300 -0.132 0.000 0.856 31 R HN 0.279 nan 8.270 nan 0.000 0.436 32 L N -0.468 120.674 121.223 -0.135 0.000 2.027 32 L HA -0.000 4.340 4.340 -0.000 0.000 0.206 32 L C 1.720 178.578 176.870 -0.020 0.000 1.074 32 L CA 1.763 56.543 54.840 -0.101 0.000 0.745 32 L CB -0.626 41.330 42.059 -0.173 0.000 0.898 32 L HN 0.144 nan 8.230 nan 0.000 0.433 33 F N -0.159 119.840 119.950 0.082 0.000 2.365 33 F HA -0.057 4.469 4.527 -0.001 0.000 0.300 33 F C 2.235 178.014 175.800 -0.035 0.000 1.090 33 F CA 0.675 58.689 58.000 0.022 0.000 1.408 33 F CB -0.851 38.140 39.000 -0.014 0.000 1.060 33 F HN 0.080 nan 8.300 nan 0.000 0.534 34 K N -0.291 120.165 120.400 0.094 0.000 2.137 34 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 34 K C 2.167 178.701 176.600 -0.110 0.000 1.052 34 K CA 0.806 57.089 56.287 -0.007 0.000 0.961 34 K CB -0.725 31.755 32.500 -0.034 0.000 0.741 34 K HN 0.114 nan 8.250 nan 0.000 0.452 35 S N 0.213 115.799 115.700 -0.191 0.000 2.395 35 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 35 S C 0.485 174.639 174.600 -0.745 0.000 1.027 35 S CA 0.698 58.629 58.200 -0.448 0.000 0.965 35 S CB -0.032 62.886 63.200 -0.471 0.000 0.812 35 S HN 0.316 nan 8.310 nan 0.000 0.482 36 H N -0.301 118.668 119.070 -0.168 0.000 2.429 36 H HA 0.263 4.819 4.556 -0.000 0.000 0.231 36 H C -2.376 172.932 175.328 -0.032 0.000 1.416 36 H CA -1.634 54.284 56.048 -0.217 0.000 1.443 36 H CB 0.774 30.239 29.762 -0.496 0.000 1.591 36 H HN 0.143 nan 8.280 nan 0.000 0.507 37 P HA -0.236 nan 4.420 nan 0.000 0.218 37 P C 1.817 179.185 177.300 0.113 0.000 1.146 37 P CA 1.330 64.490 63.100 0.098 0.000 0.820 37 P CB 0.402 32.125 31.700 0.038 0.000 0.778 38 E N -0.256 120.009 120.200 0.110 0.000 2.204 38 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 38 E C 1.496 178.184 176.600 0.148 0.000 0.990 38 E CA 2.118 58.601 56.400 0.137 0.000 0.821 38 E CB -1.683 28.129 29.700 0.186 0.000 0.750 38 E HN 0.333 nan 8.360 nan 0.000 0.477 39 T N -0.131 114.474 114.554 0.085 0.000 2.867 39 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 39 T C 1.977 176.945 174.700 0.446 0.000 1.057 39 T CA 1.020 63.213 62.100 0.154 0.000 1.136 39 T CB -0.402 68.585 68.868 0.198 0.000 0.874 39 T HN 0.133 nan 8.240 nan 0.000 0.466 40 L N 1.488 122.900 121.223 0.315 0.000 2.191 40 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 40 L C 2.311 179.271 176.870 0.150 0.000 1.103 40 L CA 1.675 56.529 54.840 0.022 0.000 0.769 40 L CB -0.831 40.986 42.059 -0.403 0.000 0.908 40 L HN 0.128 nan 8.230 nan 0.000 0.438 41 E N -0.080 120.210 120.200 0.151 0.000 2.265 41 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 41 E C 1.871 178.548 176.600 0.127 0.000 0.996 41 E CA 0.598 57.073 56.400 0.125 0.000 0.832 41 E CB -0.158 29.619 29.700 0.127 0.000 0.756 41 E HN 0.505 nan 8.360 nan 0.000 0.491 42 K N -0.051 120.447 120.400 0.163 0.000 2.296 42 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 42 K C 0.503 176.993 176.600 -0.183 0.000 1.048 42 K CA 0.227 56.511 56.287 -0.005 0.000 0.966 42 K CB -0.187 32.295 32.500 -0.030 0.000 0.754 42 K HN 0.096 nan 8.250 nan 0.000 0.466 43 F N 2.480 122.451 119.950 0.035 0.000 2.406 43 F HA 0.129 4.656 4.527 -0.000 0.000 0.358 43 F C 1.015 176.752 175.800 -0.105 0.000 1.161 43 F CA -0.559 57.418 58.000 -0.039 0.000 1.185 43 F CB 0.585 39.624 39.000 0.066 0.000 1.421 43 F HN -0.100 nan 8.300 nan 0.000 0.576 44 D N 1.229 121.620 120.400 -0.016 0.000 2.309 44 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 44 D C 2.187 178.423 176.300 -0.107 0.000 0.968 44 D CA 0.911 54.884 54.000 -0.045 0.000 0.882 44 D CB 0.059 40.821 40.800 -0.064 0.000 0.918 44 D HN 0.485 nan 8.370 nan 0.000 0.503 45 R N -0.736 119.611 120.500 -0.255 0.000 2.246 45 R HA 0.015 4.355 4.340 -0.000 0.000 0.199 45 R C 0.811 176.808 176.300 -0.505 0.000 0.984 45 R CA 0.560 56.356 56.100 -0.508 0.000 1.015 45 R CB 0.216 29.994 30.300 -0.870 0.000 0.930 45 R HN 0.041 nan 8.270 nan 0.000 0.475 46 F N -0.256 119.724 119.950 0.050 0.000 2.817 46 F HA 0.190 4.717 4.527 -0.000 0.000 0.333 46 F C 1.315 177.007 175.800 -0.180 0.000 1.085 46 F CA -0.452 57.492 58.000 -0.094 0.000 1.170 46 F CB 0.291 39.078 39.000 -0.355 0.000 1.066 46 F HN -0.099 nan 8.300 nan 0.000 0.564 47 K N 1.166 121.619 120.400 0.087 0.000 2.442 47 K HA -0.193 4.127 4.320 -0.000 0.000 0.198 47 K C 1.465 178.065 176.600 -0.000 0.000 1.044 47 K CA 1.850 58.139 56.287 0.003 0.000 0.948 47 K CB -0.781 31.743 32.500 0.041 0.000 0.762 47 K HN 0.447 nan 8.250 nan 0.000 0.472 48 H N 0.917 119.961 119.070 -0.042 0.000 2.548 48 H HA 0.149 4.705 4.556 -0.000 0.000 0.268 48 H C 0.458 175.762 175.328 -0.039 0.000 0.975 48 H CA -0.299 55.728 56.048 -0.036 0.000 1.195 48 H CB -0.465 29.280 29.762 -0.028 0.000 1.397 48 H HN 0.083 nan 8.280 nan 0.000 0.572 49 L N 2.274 123.118 121.223 -0.632 0.000 2.477 49 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 49 L C 1.183 177.911 176.870 -0.236 0.000 1.157 49 L CA 0.119 54.681 54.840 -0.464 0.000 0.889 49 L CB 0.839 42.640 42.059 -0.430 0.000 1.158 49 L HN 0.166 nan 8.230 nan 0.000 0.473 50 K N 1.144 121.454 120.400 -0.151 0.000 2.168 50 K HA 0.060 4.380 4.320 -0.000 0.000 0.201 50 K C 0.842 177.399 176.600 -0.070 0.000 1.049 50 K CA 0.771 57.005 56.287 -0.088 0.000 0.974 50 K CB 0.284 32.753 32.500 -0.051 0.000 0.792 50 K HN 0.782 nan 8.250 nan 0.000 0.463 51 T N -2.107 112.408 114.554 -0.065 0.000 2.927 51 T HA 0.188 4.538 4.350 -0.000 0.000 0.286 51 T C 0.913 175.589 174.700 -0.039 0.000 1.040 51 T CA -0.871 61.203 62.100 -0.043 0.000 1.010 51 T CB 2.208 71.058 68.868 -0.031 0.000 1.177 51 T HN 0.112 nan 8.240 nan 0.000 0.546 52 E N 0.048 120.235 120.200 -0.022 0.000 2.150 52 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 52 E C 2.195 178.785 176.600 -0.017 0.000 0.985 52 E CA 1.019 57.413 56.400 -0.010 0.000 0.814 52 E CB -0.486 29.210 29.700 -0.007 0.000 0.752 52 E HN 0.743 nan 8.360 nan 0.000 0.466 53 A N 1.504 124.312 122.820 -0.020 0.000 1.877 53 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 53 A C 1.947 179.517 177.584 -0.024 0.000 1.186 53 A CA 1.727 53.753 52.037 -0.019 0.000 0.620 53 A CB -0.555 18.435 19.000 -0.017 0.000 0.822 53 A HN 0.344 nan 8.150 nan 0.000 0.443 54 E N -0.677 119.502 120.200 -0.036 0.000 2.077 54 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 54 E C 2.106 178.669 176.600 -0.061 0.000 0.989 54 E CA 1.477 57.848 56.400 -0.048 0.000 0.800 54 E CB -0.318 29.336 29.700 -0.076 0.000 0.746 54 E HN 0.681 nan 8.360 nan 0.000 0.452 55 M N 0.645 120.205 119.600 -0.067 0.000 2.086 55 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 55 M C 2.402 178.678 176.300 -0.041 0.000 1.067 55 M CA 1.379 56.636 55.300 -0.072 0.000 1.116 55 M CB -0.150 32.436 32.600 -0.024 0.000 1.348 55 M HN -0.110 nan 8.290 nan 0.000 0.407 56 K N 0.180 120.568 120.400 -0.020 0.000 2.209 56 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 56 K C 1.689 178.284 176.600 -0.009 0.000 1.048 56 K CA 1.345 57.626 56.287 -0.011 0.000 0.940 56 K CB -0.005 32.489 32.500 -0.011 0.000 0.729 56 K HN 0.327 nan 8.250 nan 0.000 0.451 57 A N 0.002 122.815 122.820 -0.011 0.000 2.132 57 A HA 0.042 4.362 4.320 -0.000 0.000 0.213 57 A C 0.921 178.510 177.584 0.009 0.000 1.154 57 A CA 0.156 52.192 52.037 -0.000 0.000 0.753 57 A CB 0.057 19.057 19.000 0.001 0.000 0.826 57 A HN 0.216 nan 8.150 nan 0.000 0.469 58 S N 0.242 115.941 115.700 -0.002 0.000 2.481 58 S HA 0.110 4.579 4.470 -0.000 0.000 0.282 58 S C 0.963 175.582 174.600 0.032 0.000 1.243 58 S CA 0.040 58.252 58.200 0.021 0.000 1.078 58 S CB 0.597 63.791 63.200 -0.010 0.000 0.916 58 S HN 0.458 nan 8.310 nan 0.000 0.495 59 E N 3.748 123.985 120.200 0.061 0.000 2.152 59 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 59 E C 1.150 177.810 176.600 0.101 0.000 0.983 59 E CA 1.534 57.975 56.400 0.068 0.000 0.818 59 E CB 0.024 29.762 29.700 0.064 0.000 0.758 59 E HN 0.749 nan 8.360 nan 0.000 0.467 60 D N -0.245 120.244 120.400 0.149 0.000 2.117 60 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 60 D C 1.881 178.327 176.300 0.244 0.000 0.982 60 D CA 0.645 54.791 54.000 0.244 0.000 0.828 60 D CB -0.172 40.835 40.800 0.344 0.000 0.967 60 D HN 0.200 nan 8.370 nan 0.000 0.464 61 L N 1.436 122.656 121.223 -0.006 0.000 2.083 61 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 61 L C 2.063 178.882 176.870 -0.085 0.000 1.083 61 L CA 1.688 56.227 54.840 -0.502 0.000 0.752 61 L CB -0.385 41.233 42.059 -0.735 0.000 0.899 61 L HN -0.146 nan 8.230 nan 0.000 0.433 62 K N -0.477 119.939 120.400 0.028 0.000 2.057 62 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 62 K C 2.123 178.807 176.600 0.141 0.000 1.050 62 K CA 1.494 57.838 56.287 0.095 0.000 0.935 62 K CB -0.035 32.503 32.500 0.064 0.000 0.715 62 K HN 0.311 nan 8.250 nan 0.000 0.439 63 K N -0.626 119.867 120.400 0.154 0.000 2.057 63 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 63 K C 2.205 178.956 176.600 0.252 0.000 1.049 63 K CA 1.595 57.988 56.287 0.177 0.000 0.931 63 K CB -0.291 32.313 32.500 0.173 0.000 0.714 63 K HN 0.268 nan 8.250 nan 0.000 0.440 64 H N 0.296 119.492 119.070 0.210 0.000 2.389 64 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 64 H C 1.942 177.498 175.328 0.380 0.000 1.081 64 H CA 1.687 57.910 56.048 0.292 0.000 1.345 64 H CB -0.444 29.512 29.762 0.323 0.000 1.393 64 H HN 0.251 nan 8.280 nan 0.000 0.520 65 G N -0.309 108.724 108.800 0.388 0.000 2.422 65 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 65 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 65 G C 1.833 176.770 174.900 0.060 0.000 1.146 65 G CA 1.122 46.396 45.100 0.290 0.000 0.769 65 G HN 0.381 nan 8.290 nan 0.000 0.547 66 V N 0.970 120.936 119.914 0.087 0.000 2.343 66 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 66 V C 3.141 179.269 176.094 0.057 0.000 1.051 66 V CA 2.298 64.631 62.300 0.055 0.000 1.036 66 V CB -0.919 30.945 31.823 0.068 0.000 0.654 66 V HN 0.381 nan 8.190 nan 0.000 0.451 67 T N 0.111 114.712 114.554 0.078 0.000 2.746 67 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 67 T C 1.947 176.673 174.700 0.044 0.000 1.039 67 T CA 1.684 63.835 62.100 0.085 0.000 1.142 67 T CB -0.233 68.729 68.868 0.157 0.000 0.866 67 T HN 0.287 nan 8.240 nan 0.000 0.444 68 V N 1.549 121.445 119.914 -0.031 0.000 2.237 68 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 68 V C 2.526 178.617 176.094 -0.005 0.000 1.046 68 V CA 1.540 63.825 62.300 -0.024 0.000 1.007 68 V CB -0.708 31.078 31.823 -0.061 0.000 0.638 68 V HN 0.429 nan 8.190 nan 0.000 0.445 69 L N -0.228 120.995 121.223 -0.002 0.000 2.131 69 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 69 L C 2.580 179.556 176.870 0.177 0.000 1.092 69 L CA 1.760 56.662 54.840 0.103 0.000 0.759 69 L CB -0.889 41.200 42.059 0.049 0.000 0.903 69 L HN 0.417 nan 8.230 nan 0.000 0.435 70 T N -0.229 114.387 114.554 0.103 0.000 2.777 70 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 70 T C 2.029 176.768 174.700 0.065 0.000 1.040 70 T CA 1.223 63.385 62.100 0.103 0.000 1.141 70 T CB -0.140 68.774 68.868 0.077 0.000 0.868 70 T HN 0.445 nan 8.240 nan 0.000 0.444 71 A N 1.292 124.137 122.820 0.042 0.000 1.902 71 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 71 A C 2.225 179.769 177.584 -0.066 0.000 1.181 71 A CA 1.172 53.216 52.037 0.012 0.000 0.623 71 A CB -0.759 18.264 19.000 0.039 0.000 0.818 71 A HN 0.395 nan 8.150 nan 0.000 0.443 72 L N 0.117 121.272 121.223 -0.114 0.000 2.093 72 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 72 L C 2.363 178.997 176.870 -0.393 0.000 1.085 72 L CA 2.218 56.881 54.840 -0.296 0.000 0.755 72 L CB -1.079 40.796 42.059 -0.305 0.000 0.904 72 L HN 0.292 nan 8.230 nan 0.000 0.435 73 G N -1.022 107.629 108.800 -0.248 0.000 2.418 73 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 73 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 73 G C 1.611 176.373 174.900 -0.231 0.000 1.158 73 G CA 0.775 45.668 45.100 -0.344 0.000 0.771 73 G HN 0.620 nan 8.290 nan 0.000 0.545 74 A N 0.590 123.349 122.820 -0.101 0.000 1.933 74 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 74 A C 2.395 179.924 177.584 -0.091 0.000 1.175 74 A CA 1.240 53.237 52.037 -0.066 0.000 0.628 74 A CB -0.314 18.675 19.000 -0.018 0.000 0.814 74 A HN 0.396 nan 8.150 nan 0.000 0.444 75 I N -0.450 120.047 120.570 -0.122 0.000 2.163 75 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 75 I C 2.370 178.431 176.117 -0.093 0.000 1.081 75 I CA 1.182 62.437 61.300 -0.075 0.000 1.353 75 I CB -0.358 37.568 38.000 -0.123 0.000 1.054 75 I HN 0.294 nan 8.210 nan 0.000 0.407 76 L N 0.505 121.595 121.223 -0.221 0.000 2.079 76 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 76 L C 2.353 179.069 176.870 -0.256 0.000 1.081 76 L CA 1.538 56.264 54.840 -0.191 0.000 0.752 76 L CB -0.632 41.191 42.059 -0.394 0.000 0.896 76 L HN 0.200 nan 8.230 nan 0.000 0.433 77 K N -0.249 120.010 120.400 -0.236 0.000 2.442 77 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 77 K C 1.739 178.200 176.600 -0.231 0.000 1.042 77 K CA 0.563 56.731 56.287 -0.198 0.000 0.958 77 K CB 0.058 32.488 32.500 -0.116 0.000 0.766 77 K HN 0.145 nan 8.250 nan 0.000 0.474 78 K N 0.904 121.170 120.400 -0.224 0.000 2.459 78 K HA 0.022 4.342 4.320 -0.000 0.000 0.193 78 K C -0.089 176.307 176.600 -0.340 0.000 1.030 78 K CA 0.280 56.457 56.287 -0.183 0.000 1.026 78 K CB 0.230 32.699 32.500 -0.051 0.000 0.809 78 K HN 0.081 nan 8.250 nan 0.000 0.504 79 K N 0.176 120.107 120.400 -0.781 0.000 3.278 79 K HA -0.264 4.056 4.320 -0.000 0.000 0.270 79 K C 0.665 176.739 176.600 -0.877 0.000 0.955 79 K CA 0.330 55.603 56.287 -1.690 0.000 0.723 79 K CB -1.833 29.793 32.500 -1.456 0.000 1.382 79 K HN 0.537 nan 8.250 nan 0.000 0.461 80 G N -0.097 108.436 108.800 -0.444 0.000 2.258 80 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.233 80 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.233 80 G C -0.041 174.404 174.900 -0.758 0.000 1.006 80 G CA 0.160 45.017 45.100 -0.405 0.000 0.620 80 G HN 0.579 nan 8.290 nan 0.000 0.511 81 H N 1.565 120.419 119.070 -0.360 0.000 2.557 81 H HA 0.244 4.801 4.556 0.001 0.000 0.236 81 H C 1.179 176.410 175.328 -0.162 0.000 1.676 81 H CA 0.641 56.541 56.048 -0.246 0.000 1.197 81 H CB -0.699 28.965 29.762 -0.165 0.000 1.604 81 H HN 0.841 nan 8.280 nan 0.000 0.509 82 H N -0.759 118.332 119.070 0.034 0.000 2.505 82 H HA 0.145 4.701 4.556 -0.000 0.000 0.286 82 H C 0.354 175.707 175.328 0.043 0.000 1.072 82 H CA -0.227 55.841 56.048 0.035 0.000 1.141 82 H CB 0.525 30.312 29.762 0.041 0.000 1.550 82 H HN 0.169 nan 8.280 nan 0.000 0.547 83 E N 2.399 122.728 120.200 0.215 0.000 2.065 83 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 83 E C 2.476 179.149 176.600 0.121 0.000 1.016 83 E CA 1.899 58.399 56.400 0.167 0.000 0.818 83 E CB -0.267 29.488 29.700 0.092 0.000 0.749 83 E HN 0.610 nan 8.360 nan 0.000 0.453 84 A N 0.757 123.635 122.820 0.097 0.000 1.933 84 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 84 A C 1.955 179.585 177.584 0.077 0.000 1.175 84 A CA 1.719 53.800 52.037 0.073 0.000 0.628 84 A CB -0.444 18.590 19.000 0.055 0.000 0.814 84 A HN 0.140 nan 8.150 nan 0.000 0.444 85 E N -0.013 120.242 120.200 0.092 0.000 2.152 85 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 85 E C 1.864 178.511 176.600 0.078 0.000 0.983 85 E CA 0.613 57.062 56.400 0.081 0.000 0.818 85 E CB -0.237 29.511 29.700 0.080 0.000 0.758 85 E HN 0.618 nan 8.360 nan 0.000 0.467 86 L N 0.385 121.655 121.223 0.078 0.000 2.179 86 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 86 L C 2.122 179.026 176.870 0.057 0.000 1.096 86 L CA 0.886 55.753 54.840 0.045 0.000 0.779 86 L CB -0.291 41.763 42.059 -0.009 0.000 0.922 86 L HN 0.096 nan 8.230 nan 0.000 0.443 87 K N 0.328 120.768 120.400 0.066 0.000 2.001 87 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 87 K C -0.340 176.306 176.600 0.077 0.000 1.050 87 K CA 1.951 58.278 56.287 0.067 0.000 0.934 87 K CB -1.187 31.349 32.500 0.060 0.000 0.718 87 K HN 0.309 nan 8.250 nan 0.000 0.443 88 P HA -0.156 nan 4.420 nan 0.000 0.221 88 P C 1.444 178.824 177.300 0.133 0.000 1.150 88 P CA 1.036 64.192 63.100 0.093 0.000 0.800 88 P CB 0.104 31.856 31.700 0.088 0.000 0.787 89 L N 0.149 121.451 121.223 0.133 0.000 2.109 89 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 89 L C 2.544 179.531 176.870 0.194 0.000 1.086 89 L CA 1.702 56.636 54.840 0.156 0.000 0.760 89 L CB -1.424 40.679 42.059 0.074 0.000 0.910 89 L HN -0.111 nan 8.230 nan 0.000 0.437 90 A N -1.120 121.795 122.820 0.159 0.000 1.930 90 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 90 A C 2.285 179.999 177.584 0.216 0.000 1.175 90 A CA 1.646 53.838 52.037 0.259 0.000 0.627 90 A CB -0.605 18.515 19.000 0.200 0.000 0.815 90 A HN 0.618 nan 8.150 nan 0.000 0.443 91 Q N 0.466 120.341 119.800 0.125 0.000 2.020 91 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 91 Q C 2.306 178.299 176.000 -0.012 0.000 0.982 91 Q CA 2.543 58.369 55.803 0.039 0.000 0.838 91 Q CB -0.228 28.527 28.738 0.028 0.000 0.899 91 Q HN 0.765 nan 8.270 nan 0.000 0.423 92 S N -0.657 115.076 115.700 0.055 0.000 2.368 92 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 92 S C 1.598 176.088 174.600 -0.183 0.000 1.029 92 S CA 1.383 59.531 58.200 -0.087 0.000 0.988 92 S CB -0.652 62.588 63.200 0.067 0.000 0.838 92 S HN 0.532 nan 8.310 nan 0.000 0.462 93 H N 1.600 120.711 119.070 0.067 0.000 2.495 93 H HA 0.423 4.979 4.556 -0.000 0.000 0.287 93 H C 2.283 177.517 175.328 -0.158 0.000 1.033 93 H CA 0.965 57.114 56.048 0.168 0.000 1.307 93 H CB -0.389 29.589 29.762 0.359 0.000 1.401 93 H HN 0.601 nan 8.280 nan 0.000 0.555 94 A N -0.576 122.070 122.820 -0.290 0.000 1.887 94 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 94 A C 2.231 179.311 177.584 -0.840 0.000 1.198 94 A CA 1.405 52.882 52.037 -0.933 0.000 0.628 94 A CB -0.373 18.110 19.000 -0.861 0.000 0.847 94 A HN 0.362 nan 8.150 nan 0.000 0.449 95 T N -0.814 113.458 114.554 -0.469 0.000 2.976 95 T HA 0.035 4.385 4.350 -0.000 0.000 0.257 95 T C 1.926 176.424 174.700 -0.336 0.000 1.051 95 T CA 1.454 63.337 62.100 -0.360 0.000 1.141 95 T CB 0.090 68.822 68.868 -0.227 0.000 0.881 95 T HN 0.478 nan 8.240 nan 0.000 0.461 96 K N -0.219 119.940 120.400 -0.401 0.000 2.216 96 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 96 K C 2.162 178.537 176.600 -0.375 0.000 1.041 96 K CA 0.273 56.310 56.287 -0.418 0.000 0.966 96 K CB 0.162 32.326 32.500 -0.559 0.000 0.955 96 K HN 0.258 nan 8.250 nan 0.000 0.468 97 H N 1.195 120.118 119.070 -0.245 0.000 2.470 97 H HA 0.115 4.670 4.556 -0.000 0.000 0.289 97 H C -0.058 175.129 175.328 -0.235 0.000 1.033 97 H CA 0.748 56.640 56.048 -0.260 0.000 1.331 97 H CB 0.082 29.626 29.762 -0.364 0.000 1.414 97 H HN 0.145 nan 8.280 nan 0.000 0.545 98 K N 0.728 120.986 120.400 -0.236 0.000 3.393 98 K HA -0.117 4.203 4.320 -0.000 0.000 0.272 98 K C -0.884 175.661 176.600 -0.092 0.000 1.004 98 K CA 0.094 56.175 56.287 -0.343 0.000 0.764 98 K CB -1.259 31.106 32.500 -0.225 0.000 1.373 98 K HN 0.170 nan 8.250 nan 0.000 0.458 99 I N 2.169 122.757 120.570 0.030 0.000 2.297 99 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 99 I C -1.288 175.026 176.117 0.328 0.000 1.033 99 I CA -2.530 58.885 61.300 0.192 0.000 1.253 99 I CB 0.126 38.342 38.000 0.360 0.000 1.396 99 I HN 0.068 nan 8.210 nan 0.000 0.476 100 P HA 0.159 nan 4.420 nan 0.000 0.272 100 P C 1.096 178.438 177.300 0.071 0.000 1.230 100 P CA -0.389 62.754 63.100 0.071 0.000 0.788 100 P CB 1.602 33.165 31.700 -0.228 0.000 0.949 101 I N 1.090 121.687 120.570 0.044 0.000 2.335 101 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 101 I C 2.329 178.387 176.117 -0.098 0.000 1.129 101 I CA 1.668 62.935 61.300 -0.055 0.000 1.402 101 I CB -1.233 36.699 38.000 -0.114 0.000 1.069 101 I HN 0.577 nan 8.210 nan 0.000 0.424 102 K N 0.261 120.568 120.400 -0.156 0.000 2.160 102 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 102 K C 2.133 178.436 176.600 -0.496 0.000 1.047 102 K CA 1.550 57.641 56.287 -0.327 0.000 0.930 102 K CB -0.083 32.254 32.500 -0.272 0.000 0.720 102 K HN 0.169 nan 8.250 nan 0.000 0.450 103 Y N 0.557 120.643 120.300 -0.356 0.000 2.395 103 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 103 Y C 1.829 177.736 175.900 0.012 0.000 1.123 103 Y CA 0.433 58.446 58.100 -0.144 0.000 1.227 103 Y CB -0.221 38.322 38.460 0.139 0.000 1.012 103 Y HN 0.018 nan 8.280 nan 0.000 0.552 104 L N -0.595 120.727 121.223 0.165 0.000 2.217 104 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 104 L C 2.110 179.048 176.870 0.114 0.000 1.107 104 L CA 0.997 55.941 54.840 0.175 0.000 0.783 104 L CB -0.296 41.835 42.059 0.121 0.000 0.919 104 L HN 0.182 nan 8.230 nan 0.000 0.442 105 E N -0.149 120.047 120.200 -0.007 0.000 2.072 105 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 105 E C 2.174 178.855 176.600 0.135 0.000 0.982 105 E CA 1.022 57.425 56.400 0.005 0.000 0.803 105 E CB -0.041 29.596 29.700 -0.105 0.000 0.755 105 E HN 0.327 nan 8.360 nan 0.000 0.453 106 F N 0.914 120.871 119.950 0.012 0.000 2.134 106 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 106 F C 2.301 178.121 175.800 0.032 0.000 1.097 106 F CA 0.552 58.508 58.000 -0.072 0.000 1.264 106 F CB -0.717 38.108 39.000 -0.292 0.000 1.001 106 F HN 0.013 nan 8.300 nan 0.000 0.479 107 I N -1.081 119.645 120.570 0.261 0.000 2.546 107 I HA -0.227 3.943 4.170 -0.000 0.000 0.255 107 I C 2.196 178.373 176.117 0.099 0.000 1.163 107 I CA 0.729 62.118 61.300 0.149 0.000 1.457 107 I CB -0.171 37.913 38.000 0.141 0.000 1.092 107 I HN -0.010 nan 8.210 nan 0.000 0.434 108 S N 0.325 116.103 115.700 0.130 0.000 2.368 108 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 108 S C 1.838 176.513 174.600 0.125 0.000 1.029 108 S CA 1.528 59.794 58.200 0.112 0.000 0.988 108 S CB -0.233 63.040 63.200 0.122 0.000 0.838 108 S HN 0.533 nan 8.310 nan 0.000 0.462 109 E N 1.185 121.479 120.200 0.155 0.000 2.118 109 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 109 E C 2.049 178.734 176.600 0.143 0.000 0.992 109 E CA 1.059 57.557 56.400 0.163 0.000 0.804 109 E CB -0.214 29.609 29.700 0.205 0.000 0.741 109 E HN 0.481 nan 8.360 nan 0.000 0.458 110 A N 0.936 123.819 122.820 0.105 0.000 1.930 110 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 110 A C 2.141 179.754 177.584 0.048 0.000 1.175 110 A CA 1.020 53.086 52.037 0.047 0.000 0.627 110 A CB -0.487 18.499 19.000 -0.022 0.000 0.815 110 A HN 0.318 nan 8.150 nan 0.000 0.443 111 I N -0.327 120.264 120.570 0.035 0.000 2.179 111 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 111 I C 2.306 178.456 176.117 0.055 0.000 1.088 111 I CA 1.360 62.676 61.300 0.027 0.000 1.357 111 I CB -0.294 37.733 38.000 0.046 0.000 1.051 111 I HN 0.305 nan 8.210 nan 0.000 0.409 112 I N -0.180 120.469 120.570 0.132 0.000 2.226 112 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 112 I C 2.722 178.959 176.117 0.200 0.000 1.100 112 I CA 1.344 62.775 61.300 0.218 0.000 1.374 112 I CB -0.665 37.504 38.000 0.281 0.000 1.057 112 I HN 0.379 nan 8.210 nan 0.000 0.413 113 H N 0.841 119.964 119.070 0.089 0.000 2.353 113 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 113 H C 2.262 177.620 175.328 0.049 0.000 1.090 113 H CA 1.943 58.039 56.048 0.079 0.000 1.327 113 H CB 0.097 29.881 29.762 0.037 0.000 1.383 113 H HN 0.123 nan 8.280 nan 0.000 0.508 114 V N 1.330 121.317 119.914 0.121 0.000 2.358 114 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 114 V C 3.029 179.055 176.094 -0.114 0.000 1.047 114 V CA 1.339 63.641 62.300 0.004 0.000 1.035 114 V CB -0.545 31.267 31.823 -0.018 0.000 0.658 114 V HN 0.308 nan 8.190 nan 0.000 0.452 115 L N -0.588 120.517 121.223 -0.196 0.000 2.093 115 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 115 L C 2.622 179.258 176.870 -0.389 0.000 1.085 115 L CA 1.846 56.437 54.840 -0.416 0.000 0.755 115 L CB -0.875 40.552 42.059 -1.053 0.000 0.904 115 L HN 0.477 nan 8.230 nan 0.000 0.435 116 H N -0.273 118.634 119.070 -0.272 0.000 2.387 116 H HA -0.122 4.435 4.556 0.001 0.000 0.299 116 H C 2.236 177.523 175.328 -0.068 0.000 1.090 116 H CA 1.735 57.831 56.048 0.079 0.000 1.332 116 H CB 0.487 30.337 29.762 0.146 0.000 1.386 116 H HN 0.258 nan 8.280 nan 0.000 0.516 117 S N 0.228 115.825 115.700 -0.171 0.000 2.357 117 S HA -0.017 4.453 4.470 -0.000 0.000 0.221 117 S C 2.159 176.602 174.600 -0.262 0.000 1.031 117 S CA 0.707 58.772 58.200 -0.225 0.000 0.982 117 S CB 0.046 63.135 63.200 -0.186 0.000 0.853 117 S HN 0.466 nan 8.310 nan 0.000 0.458 118 R N 0.171 120.469 120.500 -0.336 0.000 2.200 118 R HA 0.112 4.452 4.340 -0.000 0.000 0.208 118 R C 0.143 176.006 176.300 -0.728 0.000 1.033 118 R CA 0.756 56.524 56.100 -0.554 0.000 1.000 118 R CB 0.071 29.930 30.300 -0.735 0.000 0.906 118 R HN 0.419 nan 8.270 nan 0.000 0.462 119 H N -0.211 118.786 119.070 -0.121 0.000 2.624 119 H HA 0.163 4.719 4.556 -0.000 0.000 0.233 119 H C -1.917 173.405 175.328 -0.010 0.000 1.376 119 H CA -1.699 54.306 56.048 -0.071 0.000 1.137 119 H CB 0.950 30.661 29.762 -0.085 0.000 1.867 119 H HN 0.075 nan 8.280 nan 0.000 0.547 120 P HA -0.125 nan 4.420 nan 0.000 0.218 120 P C 1.699 179.037 177.300 0.064 0.000 1.148 120 P CA 1.239 64.330 63.100 -0.015 0.000 0.822 120 P CB 0.049 31.672 31.700 -0.127 0.000 0.784 121 G N -0.136 108.707 108.800 0.071 0.000 2.448 121 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 121 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 121 G C 1.362 176.338 174.900 0.127 0.000 1.135 121 G CA 0.323 45.472 45.100 0.081 0.000 0.784 121 G HN 0.273 nan 8.290 nan 0.000 0.543 122 N N -0.684 118.121 118.700 0.175 0.000 2.234 122 N HA 0.166 4.906 4.740 -0.000 0.000 0.227 122 N C -0.933 174.775 175.510 0.330 0.000 1.151 122 N CA -0.247 52.936 53.050 0.222 0.000 0.865 122 N CB 0.807 39.370 38.487 0.127 0.000 1.066 122 N HN 0.195 nan 8.380 nan 0.000 0.515 123 F N 1.022 121.020 119.950 0.079 0.000 2.566 123 F HA 0.444 4.970 4.527 -0.000 0.000 0.347 123 F C 0.783 176.637 175.800 0.091 0.000 1.515 123 F CA -0.977 57.077 58.000 0.091 0.000 1.103 123 F CB 0.174 39.238 39.000 0.108 0.000 1.385 123 F HN -0.162 nan 8.300 nan 0.000 0.560 124 G N 0.466 109.266 108.800 -0.000 0.000 2.535 124 G HA2 0.400 4.360 3.960 -0.000 0.000 0.282 124 G HA3 0.400 4.360 3.960 -0.000 0.000 0.282 124 G C 1.062 175.877 174.900 -0.141 0.000 1.350 124 G CA -0.031 45.050 45.100 -0.032 0.000 1.039 124 G HN 0.506 nan 8.290 nan 0.000 0.509 125 A N -0.598 122.169 122.820 -0.088 0.000 1.892 125 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 125 A C 1.977 179.476 177.584 -0.142 0.000 1.188 125 A CA 2.279 54.249 52.037 -0.112 0.000 0.631 125 A CB -0.530 18.433 19.000 -0.061 0.000 0.822 125 A HN 0.594 nan 8.150 nan 0.000 0.447 126 D N -0.103 120.233 120.400 -0.107 0.000 2.117 126 D HA -0.041 4.599 4.640 -0.000 0.000 0.198 126 D C 2.288 178.509 176.300 -0.132 0.000 0.982 126 D CA 1.425 55.366 54.000 -0.098 0.000 0.828 126 D CB -0.372 40.392 40.800 -0.061 0.000 0.967 126 D HN 0.445 nan 8.370 nan 0.000 0.464 127 A N 1.064 123.792 122.820 -0.154 0.000 1.902 127 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 127 A C 2.165 179.530 177.584 -0.365 0.000 1.181 127 A CA 1.671 53.610 52.037 -0.164 0.000 0.623 127 A CB -0.723 18.232 19.000 -0.076 0.000 0.818 127 A HN 0.202 nan 8.150 nan 0.000 0.443 128 Q N -0.736 118.654 119.800 -0.683 0.000 2.119 128 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 128 Q C 2.057 177.893 176.000 -0.273 0.000 0.972 128 Q CA 1.423 56.768 55.803 -0.764 0.000 0.847 128 Q CB -0.493 27.825 28.738 -0.700 0.000 0.903 128 Q HN 0.611 nan 8.270 nan 0.000 0.433 129 G N 0.310 108.985 108.800 -0.208 0.000 2.440 129 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 129 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 129 G C 1.417 176.248 174.900 -0.115 0.000 1.154 129 G CA 0.938 45.962 45.100 -0.127 0.000 0.767 129 G HN 0.493 nan 8.290 nan 0.000 0.552 130 A N 0.125 122.871 122.820 -0.123 0.000 1.898 130 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 130 A C 2.320 179.837 177.584 -0.112 0.000 1.181 130 A CA 2.226 54.181 52.037 -0.137 0.000 0.620 130 A CB -0.365 18.566 19.000 -0.115 0.000 0.819 130 A HN 0.394 nan 8.150 nan 0.000 0.442 131 M N 0.650 120.241 119.600 -0.016 0.000 2.117 131 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 131 M C 1.675 178.002 176.300 0.045 0.000 1.065 131 M CA 2.214 57.564 55.300 0.083 0.000 1.114 131 M CB -0.872 31.920 32.600 0.320 0.000 1.361 131 M HN 0.509 nan 8.290 nan 0.000 0.408 132 N N 0.058 118.773 118.700 0.024 0.000 2.120 132 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 132 N C 1.734 177.234 175.510 -0.015 0.000 1.024 132 N CA 1.896 54.959 53.050 0.021 0.000 0.852 132 N CB -0.259 38.230 38.487 0.003 0.000 1.003 132 N HN 0.501 nan 8.380 nan 0.000 0.424 133 K N -0.445 119.914 120.400 -0.068 0.000 2.097 133 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 133 K C 1.828 178.357 176.600 -0.119 0.000 1.049 133 K CA 1.252 57.476 56.287 -0.104 0.000 0.933 133 K CB -0.261 32.142 32.500 -0.162 0.000 0.717 133 K HN 0.277 nan 8.250 nan 0.000 0.442 134 A N 0.960 123.685 122.820 -0.159 0.000 1.898 134 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 134 A C 2.043 179.649 177.584 0.038 0.000 1.181 134 A CA 1.137 53.093 52.037 -0.135 0.000 0.620 134 A CB -0.478 18.423 19.000 -0.166 0.000 0.819 134 A HN 0.298 nan 8.150 nan 0.000 0.442 135 L N -0.643 120.605 121.223 0.041 0.000 2.156 135 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 135 L C 2.448 179.408 176.870 0.149 0.000 1.095 135 L CA 1.162 56.067 54.840 0.109 0.000 0.770 135 L CB -0.515 41.592 42.059 0.081 0.000 0.914 135 L HN 0.453 nan 8.230 nan 0.000 0.439 136 E N 0.097 120.340 120.200 0.071 0.000 2.150 136 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 136 E C 2.109 178.733 176.600 0.040 0.000 0.985 136 E CA 0.845 57.270 56.400 0.041 0.000 0.814 136 E CB -0.078 29.627 29.700 0.008 0.000 0.752 136 E HN 0.289 nan 8.360 nan 0.000 0.466 137 L N 0.752 122.016 121.223 0.068 0.000 2.056 137 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 137 L C 2.147 179.097 176.870 0.133 0.000 1.078 137 L CA 1.440 56.340 54.840 0.101 0.000 0.749 137 L CB -0.536 41.611 42.059 0.147 0.000 0.901 137 L HN 0.039 nan 8.230 nan 0.000 0.433 138 F N 0.746 120.697 119.950 0.002 0.000 2.069 138 F HA -0.233 4.295 4.527 0.001 0.000 0.298 138 F C 2.551 178.279 175.800 -0.119 0.000 1.113 138 F CA 1.954 59.893 58.000 -0.102 0.000 1.214 138 F CB -0.443 38.492 39.000 -0.109 0.000 0.978 138 F HN 0.017 nan 8.300 nan 0.000 0.474 139 R N 0.322 120.672 120.500 -0.251 0.000 2.096 139 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 139 R C 2.378 178.493 176.300 -0.308 0.000 1.127 139 R CA 1.669 57.546 56.100 -0.371 0.000 0.968 139 R CB -0.550 29.673 30.300 -0.128 0.000 0.861 139 R HN 0.348 nan 8.270 nan 0.000 0.440 140 K N 0.879 121.177 120.400 -0.169 0.000 2.057 140 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 140 K C 1.221 177.736 176.600 -0.141 0.000 1.049 140 K CA 1.877 58.090 56.287 -0.123 0.000 0.931 140 K CB 0.077 32.545 32.500 -0.053 0.000 0.714 140 K HN 0.014 nan 8.250 nan 0.000 0.440 141 D N 0.542 120.857 120.400 -0.142 0.000 2.183 141 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 141 D C 1.846 178.014 176.300 -0.220 0.000 0.969 141 D CA 0.609 54.544 54.000 -0.109 0.000 0.842 141 D CB 0.094 40.912 40.800 0.029 0.000 0.957 141 D HN 0.198 nan 8.370 nan 0.000 0.484 142 I N 1.078 121.389 120.570 -0.432 0.000 2.286 142 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 142 I C 2.392 178.209 176.117 -0.500 0.000 1.104 142 I CA 0.568 61.551 61.300 -0.528 0.000 1.397 142 I CB -1.102 36.381 38.000 -0.861 0.000 1.072 142 I HN -0.121 nan 8.210 nan 0.000 0.417 143 A N 0.931 123.474 122.820 -0.462 0.000 1.972 143 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 143 A C 2.564 180.082 177.584 -0.109 0.000 1.169 143 A CA 1.887 53.729 52.037 -0.326 0.000 0.635 143 A CB -0.654 18.209 19.000 -0.229 0.000 0.810 143 A HN 0.414 nan 8.150 nan 0.000 0.446 144 A N -0.379 122.382 122.820 -0.100 0.000 1.877 144 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 144 A C 2.084 179.683 177.584 0.023 0.000 1.186 144 A CA 2.203 54.223 52.037 -0.029 0.000 0.620 144 A CB -0.410 18.572 19.000 -0.031 0.000 0.822 144 A HN 0.385 nan 8.150 nan 0.000 0.443 145 K N -1.252 119.162 120.400 0.024 0.000 2.057 145 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 145 K C 1.745 178.466 176.600 0.202 0.000 1.049 145 K CA 1.309 57.650 56.287 0.091 0.000 0.931 145 K CB -0.599 31.951 32.500 0.082 0.000 0.714 145 K HN 0.511 nan 8.250 nan 0.000 0.440 146 Y N 1.257 121.570 120.300 0.021 0.000 2.069 146 Y HA -0.284 4.265 4.550 -0.001 0.000 0.278 146 Y C 2.234 178.170 175.900 0.061 0.000 1.175 146 Y CA 1.519 59.669 58.100 0.083 0.000 1.134 146 Y CB -0.574 37.940 38.460 0.090 0.000 0.965 146 Y HN 0.094 nan 8.280 nan 0.000 0.498 147 K N 0.339 120.849 120.400 0.184 0.000 2.032 147 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 147 K C 1.933 178.573 176.600 0.067 0.000 1.048 147 K CA 1.916 58.254 56.287 0.085 0.000 0.927 147 K CB -0.170 32.356 32.500 0.044 0.000 0.712 147 K HN 0.390 nan 8.250 nan 0.000 0.441 148 E N 0.366 120.607 120.200 0.069 0.000 2.110 148 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 148 E C 1.840 178.468 176.600 0.047 0.000 0.988 148 E CA 1.073 57.503 56.400 0.049 0.000 0.804 148 E CB -0.006 29.722 29.700 0.047 0.000 0.745 148 E HN 0.339 nan 8.360 nan 0.000 0.458 149 L N -0.726 120.535 121.223 0.063 0.000 2.554 149 L HA 0.102 4.442 4.340 -0.000 0.000 0.226 149 L C 1.321 178.209 176.870 0.030 0.000 1.137 149 L CA 0.456 55.319 54.840 0.040 0.000 0.863 149 L CB 0.002 42.083 42.059 0.035 0.000 0.985 149 L HN 0.299 nan 8.230 nan 0.000 0.451 150 G N -0.580 108.249 108.800 0.048 0.000 2.130 150 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.216 150 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.216 150 G C -0.320 174.630 174.900 0.083 0.000 0.999 150 G CA -0.359 44.767 45.100 0.043 0.000 0.686 150 G HN 0.252 nan 8.290 nan 0.000 0.515 151 Y N 0.545 120.793 120.300 -0.087 0.000 2.331 151 Y HA 0.594 5.146 4.550 0.003 0.000 0.334 151 Y C 1.144 177.009 175.900 -0.058 0.000 0.960 151 Y CA -0.400 57.617 58.100 -0.139 0.000 1.130 151 Y CB 1.611 39.871 38.460 -0.334 0.000 1.164 151 Y HN 0.142 nan 8.280 nan 0.000 0.458 152 Q N 4.421 123.965 119.800 -0.426 0.000 2.084 152 Q HA 0.188 4.528 4.340 -0.000 0.000 0.202 152 Q C 0.771 176.515 176.000 -0.426 0.000 0.978 152 Q CA 1.519 57.113 55.803 -0.348 0.000 0.844 152 Q CB -0.190 28.382 28.738 -0.277 0.000 0.898 152 Q HN 1.148 nan 8.270 nan 0.000 0.426 153 G N 0.000 108.213 108.800 -0.978 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.824 45.100 -0.460 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925