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 3m3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIHI RLFKSHPETL EKHDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTELT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFESEA 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 0.000 176.063 176.094 -0.051 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.847 31.823 0.041 0.000 1.184 2 L N 2.992 124.158 121.223 -0.095 0.000 2.322 2 L HA 0.709 5.052 4.340 0.004 0.000 0.279 2 L C 0.623 177.412 176.870 -0.136 0.000 1.036 2 L CA 0.456 55.109 54.840 -0.312 0.000 0.807 2 L CB 1.857 43.297 42.059 -1.031 0.000 1.226 2 L HN 0.882 nan 8.230 nan 0.000 0.433 3 S N 0.565 116.191 115.700 -0.123 0.000 2.593 3 S HA 0.095 4.568 4.470 0.004 0.000 0.269 3 S C 1.050 175.701 174.600 0.086 0.000 1.334 3 S CA -0.229 57.971 58.200 -0.001 0.000 1.015 3 S CB 0.867 64.056 63.200 -0.018 0.000 0.912 3 S HN 0.671 nan 8.310 nan 0.000 0.541 4 E N 2.175 122.477 120.200 0.169 0.000 2.097 4 E HA -0.091 4.261 4.350 0.004 0.000 0.196 4 E C 2.004 178.702 176.600 0.163 0.000 1.000 4 E CA 2.059 58.594 56.400 0.225 0.000 0.804 4 E CB -1.136 28.648 29.700 0.139 0.000 0.740 4 E HN 0.870 nan 8.360 nan 0.000 0.454 5 G N -0.011 108.837 108.800 0.079 0.000 2.408 5 G HA2 -0.273 3.689 3.960 0.004 0.000 0.217 5 G HA3 -0.273 3.689 3.960 0.004 0.000 0.217 5 G C 1.414 176.336 174.900 0.037 0.000 1.150 5 G CA 0.785 45.918 45.100 0.054 0.000 0.776 5 G HN 0.359 nan 8.290 nan 0.000 0.542 6 E N -0.312 119.868 120.200 -0.033 0.000 2.077 6 E HA -0.158 4.194 4.350 0.004 0.000 0.193 6 E C 2.182 178.722 176.600 -0.100 0.000 0.989 6 E CA 0.885 57.210 56.400 -0.124 0.000 0.800 6 E CB -0.215 29.327 29.700 -0.264 0.000 0.746 6 E HN 0.721 nan 8.360 nan 0.000 0.452 7 W N 1.451 122.771 121.300 0.033 0.000 2.338 7 W HA -0.223 4.445 4.660 0.013 0.000 0.304 7 W C 2.519 179.068 176.519 0.051 0.000 1.212 7 W CA 1.051 58.416 57.345 0.034 0.000 1.264 7 W CB -0.083 29.390 29.460 0.021 0.000 1.142 7 W HN 0.125 nan 8.180 nan 0.000 0.512 8 Q N 0.228 120.190 119.800 0.271 0.000 2.124 8 Q HA -0.185 4.158 4.340 0.004 0.000 0.202 8 Q C 2.101 178.216 176.000 0.191 0.000 0.977 8 Q CA 1.551 57.471 55.803 0.195 0.000 0.850 8 Q CB -0.802 28.014 28.738 0.129 0.000 0.901 8 Q HN 0.389 nan 8.270 nan 0.000 0.429 9 L N 0.124 121.439 121.223 0.154 0.000 2.046 9 L HA -0.178 4.164 4.340 0.004 0.000 0.208 9 L C 2.334 179.342 176.870 0.231 0.000 1.077 9 L CA 0.745 55.686 54.840 0.169 0.000 0.747 9 L CB -0.485 41.632 42.059 0.097 0.000 0.896 9 L HN 0.118 nan 8.230 nan 0.000 0.432 10 V N 0.085 120.126 119.914 0.211 0.000 2.343 10 V HA -0.271 3.851 4.120 0.004 0.000 0.247 10 V C 2.289 178.549 176.094 0.277 0.000 1.051 10 V CA 1.624 64.073 62.300 0.249 0.000 1.036 10 V CB -0.302 31.669 31.823 0.245 0.000 0.654 10 V HN 0.362 nan 8.190 nan 0.000 0.451 11 L N -0.837 120.548 121.223 0.269 0.000 2.240 11 L HA -0.084 4.259 4.340 0.004 0.000 0.211 11 L C 2.502 179.502 176.870 0.217 0.000 1.106 11 L CA 1.205 56.188 54.840 0.239 0.000 0.793 11 L CB -0.666 41.507 42.059 0.190 0.000 0.927 11 L HN 0.451 nan 8.230 nan 0.000 0.446 12 H N 0.477 119.625 119.070 0.130 0.000 2.357 12 H HA -0.144 4.414 4.556 0.002 0.000 0.301 12 H C 2.065 177.419 175.328 0.043 0.000 1.082 12 H CA 2.085 58.180 56.048 0.078 0.000 1.342 12 H CB -0.002 29.803 29.762 0.073 0.000 1.389 12 H HN 0.149 nan 8.280 nan 0.000 0.511 13 V N -1.968 117.924 119.914 -0.038 0.000 2.548 13 V HA -0.140 3.982 4.120 0.004 0.000 0.249 13 V C 2.333 178.291 176.094 -0.226 0.000 1.055 13 V CA 1.531 63.704 62.300 -0.212 0.000 1.065 13 V CB -1.014 30.787 31.823 -0.036 0.000 0.681 13 V HN 0.569 nan 8.190 nan 0.000 0.462 14 W N 1.147 122.333 121.300 -0.190 0.000 2.374 14 W HA -0.131 4.531 4.660 0.002 0.000 0.288 14 W C 2.494 178.876 176.519 -0.229 0.000 1.218 14 W CA 2.045 59.272 57.345 -0.197 0.000 1.245 14 W CB -0.117 29.284 29.460 -0.098 0.000 1.126 14 W HN 0.463 nan 8.180 nan 0.000 0.545 15 A N 0.737 123.494 122.820 -0.105 0.000 1.978 15 A HA -0.230 4.092 4.320 0.004 0.000 0.220 15 A C 1.948 179.341 177.584 -0.317 0.000 1.170 15 A CA 1.639 53.578 52.037 -0.162 0.000 0.636 15 A CB -0.568 18.374 19.000 -0.096 0.000 0.810 15 A HN 0.068 nan 8.150 nan 0.000 0.448 16 K N -0.178 119.936 120.400 -0.477 0.000 2.097 16 K HA -0.031 4.291 4.320 0.004 0.000 0.205 16 K C 1.920 178.155 176.600 -0.608 0.000 1.050 16 K CA 1.260 57.204 56.287 -0.572 0.000 0.938 16 K CB -1.151 30.741 32.500 -1.014 0.000 0.718 16 K HN 0.360 nan 8.250 nan 0.000 0.442 17 V N 2.094 121.456 119.914 -0.920 0.000 2.407 17 V HA -0.201 3.921 4.120 0.004 0.000 0.248 17 V C 2.049 177.647 176.094 -0.827 0.000 1.055 17 V CA 1.674 63.171 62.300 -1.339 0.000 1.049 17 V CB -0.477 30.202 31.823 -1.907 0.000 0.662 17 V HN 0.376 nan 8.190 nan 0.000 0.455 18 E N 0.243 120.080 120.200 -0.605 0.000 2.347 18 E HA -0.091 4.261 4.350 0.004 0.000 0.196 18 E C 2.255 178.747 176.600 -0.181 0.000 1.008 18 E CA 0.928 57.139 56.400 -0.315 0.000 0.852 18 E CB -0.216 29.382 29.700 -0.170 0.000 0.783 18 E HN 0.622 nan 8.360 nan 0.000 0.505 19 A N 1.463 124.181 122.820 -0.169 0.000 2.019 19 A HA -0.145 4.177 4.320 0.004 0.000 0.219 19 A C 1.078 178.643 177.584 -0.033 0.000 1.164 19 A CA 1.236 53.227 52.037 -0.076 0.000 0.644 19 A CB 0.221 19.191 19.000 -0.050 0.000 0.805 19 A HN 0.109 nan 8.150 nan 0.000 0.449 20 D N -1.483 118.906 120.400 -0.019 0.000 2.668 20 D HA 0.305 4.947 4.640 0.004 0.000 0.247 20 D C 0.638 176.986 176.300 0.081 0.000 1.268 20 D CA -0.234 53.795 54.000 0.047 0.000 0.842 20 D CB 0.377 41.225 40.800 0.080 0.000 1.399 20 D HN -0.108 nan 8.370 nan 0.000 0.530 21 V N 1.671 121.569 119.914 -0.027 0.000 2.343 21 V HA -0.155 3.968 4.120 0.004 0.000 0.247 21 V C 2.637 178.741 176.094 0.016 0.000 1.051 21 V CA 2.138 64.406 62.300 -0.054 0.000 1.036 21 V CB -0.728 31.060 31.823 -0.058 0.000 0.654 21 V HN 0.551 nan 8.190 nan 0.000 0.451 22 A N 0.753 123.579 122.820 0.011 0.000 1.908 22 A HA -0.121 4.201 4.320 0.004 0.000 0.218 22 A C 2.437 180.019 177.584 -0.003 0.000 1.181 22 A CA 2.079 54.117 52.037 0.002 0.000 0.627 22 A CB -1.309 17.687 19.000 -0.007 0.000 0.818 22 A HN 0.531 nan 8.150 nan 0.000 0.445 23 G N -1.406 107.389 108.800 -0.008 0.000 2.418 23 G HA2 -0.253 3.709 3.960 0.004 0.000 0.217 23 G HA3 -0.253 3.709 3.960 0.004 0.000 0.217 23 G C 1.498 176.333 174.900 -0.109 0.000 1.158 23 G CA 1.063 46.119 45.100 -0.072 0.000 0.771 23 G HN 0.733 nan 8.290 nan 0.000 0.545 24 H N 0.499 119.507 119.070 -0.103 0.000 2.387 24 H HA -0.067 4.491 4.556 0.003 0.000 0.299 24 H C 2.924 178.203 175.328 -0.081 0.000 1.090 24 H CA 1.107 57.084 56.048 -0.118 0.000 1.332 24 H CB -0.331 29.319 29.762 -0.186 0.000 1.386 24 H HN 0.408 nan 8.280 nan 0.000 0.516 25 G N 0.641 109.485 108.800 0.072 0.000 2.418 25 G HA2 -0.250 3.712 3.960 0.004 0.000 0.217 25 G HA3 -0.250 3.712 3.960 0.004 0.000 0.217 25 G C 1.625 176.576 174.900 0.085 0.000 1.158 25 G CA 0.442 45.594 45.100 0.087 0.000 0.771 25 G HN 0.406 nan 8.290 nan 0.000 0.545 26 Q N 0.085 119.885 119.800 -0.001 0.000 2.050 26 Q HA -0.099 4.243 4.340 0.004 0.000 0.202 26 Q C 2.264 178.231 176.000 -0.056 0.000 0.980 26 Q CA 1.409 57.187 55.803 -0.041 0.000 0.840 26 Q CB -0.103 28.598 28.738 -0.062 0.000 0.898 26 Q HN 0.330 nan 8.270 nan 0.000 0.424 27 D N 0.559 120.916 120.400 -0.072 0.000 2.144 27 D HA -0.125 4.517 4.640 0.004 0.000 0.199 27 D C 1.790 178.038 176.300 -0.087 0.000 0.984 27 D CA 0.952 54.901 54.000 -0.085 0.000 0.834 27 D CB -0.127 40.606 40.800 -0.113 0.000 0.955 27 D HN 0.242 nan 8.370 nan 0.000 0.465 28 I N 0.068 120.588 120.570 -0.083 0.000 2.252 28 I HA -0.256 3.916 4.170 0.004 0.000 0.245 28 I C 2.096 178.036 176.117 -0.296 0.000 1.102 28 I CA 1.137 62.352 61.300 -0.140 0.000 1.385 28 I CB -0.166 37.763 38.000 -0.117 0.000 1.064 28 I HN 0.040 nan 8.210 nan 0.000 0.414 29 H N 0.233 119.098 119.070 -0.342 0.000 2.389 29 H HA -0.078 4.482 4.556 0.006 0.000 0.299 29 H C 2.248 177.091 175.328 -0.807 0.000 1.081 29 H CA 1.610 57.199 56.048 -0.764 0.000 1.345 29 H CB 0.017 29.299 29.762 -0.800 0.000 1.393 29 H HN 0.243 nan 8.280 nan 0.000 0.520 30 I N 0.010 120.415 120.570 -0.274 0.000 2.252 30 I HA -0.243 3.929 4.170 0.004 0.000 0.245 30 I C 2.566 178.617 176.117 -0.111 0.000 1.102 30 I CA 1.051 62.279 61.300 -0.121 0.000 1.385 30 I CB -0.071 37.894 38.000 -0.057 0.000 1.064 30 I HN 0.144 nan 8.210 nan 0.000 0.414 31 R N 1.376 121.790 120.500 -0.144 0.000 2.073 31 R HA -0.189 4.153 4.340 0.004 0.000 0.234 31 R C 2.145 178.373 176.300 -0.120 0.000 1.134 31 R CA 1.675 57.692 56.100 -0.138 0.000 0.952 31 R CB -0.949 29.268 30.300 -0.138 0.000 0.850 31 R HN 0.163 nan 8.270 nan 0.000 0.433 32 L N -0.162 120.966 121.223 -0.158 0.000 2.012 32 L HA -0.112 4.231 4.340 0.004 0.000 0.210 32 L C 1.974 178.883 176.870 0.065 0.000 1.073 32 L CA 1.812 56.611 54.840 -0.068 0.000 0.748 32 L CB -0.793 41.139 42.059 -0.211 0.000 0.891 32 L HN 0.175 nan 8.230 nan 0.000 0.431 33 F N -0.039 119.886 119.950 -0.041 0.000 2.186 33 F HA -0.133 4.396 4.527 0.004 0.000 0.299 33 F C 2.338 178.097 175.800 -0.069 0.000 1.090 33 F CA 1.122 59.097 58.000 -0.041 0.000 1.307 33 F CB -0.960 38.017 39.000 -0.040 0.000 1.019 33 F HN 0.153 nan 8.300 nan 0.000 0.489 34 K N -0.403 120.054 120.400 0.094 0.000 2.044 34 K HA -0.038 4.284 4.320 0.004 0.000 0.204 34 K C 2.187 178.714 176.600 -0.121 0.000 1.049 34 K CA 1.426 57.703 56.287 -0.016 0.000 0.945 34 K CB -0.481 31.993 32.500 -0.043 0.000 0.724 34 K HN -0.040 nan 8.250 nan 0.000 0.440 35 S N 0.122 115.707 115.700 -0.192 0.000 2.423 35 S HA -0.070 4.402 4.470 0.004 0.000 0.231 35 S C -0.000 174.129 174.600 -0.785 0.000 1.014 35 S CA 1.004 58.939 58.200 -0.442 0.000 0.965 35 S CB -0.103 62.828 63.200 -0.447 0.000 0.785 35 S HN 0.356 nan 8.310 nan 0.000 0.495 36 H N -0.954 117.971 119.070 -0.241 0.000 2.538 36 H HA 0.268 4.826 4.556 0.003 0.000 0.239 36 H C -2.391 172.843 175.328 -0.157 0.000 1.401 36 H CA -1.386 54.456 56.048 -0.343 0.000 1.499 36 H CB 0.959 30.303 29.762 -0.696 0.000 1.624 36 H HN 0.047 nan 8.280 nan 0.000 0.524 37 P HA -0.209 nan 4.420 nan 0.000 0.221 37 P C 1.531 178.852 177.300 0.034 0.000 1.145 37 P CA 1.004 64.110 63.100 0.010 0.000 0.795 37 P CB 0.452 32.142 31.700 -0.017 0.000 0.775 38 E N -0.756 119.463 120.200 0.032 0.000 2.265 38 E HA -0.136 4.216 4.350 0.004 0.000 0.196 38 E C 1.143 177.825 176.600 0.137 0.000 0.996 38 E CA 1.364 57.818 56.400 0.089 0.000 0.832 38 E CB -1.658 28.114 29.700 0.119 0.000 0.756 38 E HN 0.175 nan 8.360 nan 0.000 0.491 39 T N 1.398 116.004 114.554 0.086 0.000 2.904 39 T HA -0.038 4.314 4.350 0.004 0.000 0.267 39 T C 1.708 176.660 174.700 0.419 0.000 1.059 39 T CA 0.859 63.139 62.100 0.299 0.000 1.137 39 T CB -0.165 68.892 68.868 0.314 0.000 0.879 39 T HN 0.095 nan 8.240 nan 0.000 0.467 40 L N 1.577 122.879 121.223 0.132 0.000 2.072 40 L HA 0.051 4.393 4.340 0.004 0.000 0.205 40 L C 2.311 179.143 176.870 -0.064 0.000 1.079 40 L CA 1.749 56.389 54.840 -0.334 0.000 0.752 40 L CB -0.628 41.089 42.059 -0.569 0.000 0.906 40 L HN 0.062 nan 8.230 nan 0.000 0.436 41 E N 0.067 120.290 120.200 0.037 0.000 2.130 41 E HA -0.236 4.116 4.350 0.004 0.000 0.196 41 E C 2.007 178.683 176.600 0.127 0.000 0.998 41 E CA 1.131 57.575 56.400 0.073 0.000 0.806 41 E CB -0.144 29.613 29.700 0.095 0.000 0.738 41 E HN 0.488 nan 8.360 nan 0.000 0.459 42 K N 0.339 120.878 120.400 0.231 0.000 2.288 42 K HA -0.063 4.259 4.320 0.004 0.000 0.201 42 K C 0.552 177.223 176.600 0.119 0.000 1.048 42 K CA 0.509 56.921 56.287 0.209 0.000 0.956 42 K CB -0.290 32.404 32.500 0.324 0.000 0.746 42 K HN 0.245 nan 8.250 nan 0.000 0.461 43 H N 0.956 120.091 119.070 0.109 0.000 2.799 43 H HA 0.021 4.579 4.556 0.003 0.000 0.225 43 H C 0.714 176.010 175.328 -0.055 0.000 1.904 43 H CA -0.187 55.903 56.048 0.069 0.000 1.344 43 H CB 0.168 30.077 29.762 0.244 0.000 1.744 43 H HN 0.074 nan 8.280 nan 0.000 0.542 44 D N 1.103 121.496 120.400 -0.012 0.000 2.218 44 D HA -0.180 4.462 4.640 0.004 0.000 0.204 44 D C 2.224 178.449 176.300 -0.126 0.000 0.976 44 D CA 0.873 54.846 54.000 -0.045 0.000 0.853 44 D CB 0.246 41.021 40.800 -0.042 0.000 0.939 44 D HN 0.503 nan 8.370 nan 0.000 0.481 45 R N -1.078 119.230 120.500 -0.321 0.000 2.237 45 R HA -0.067 4.275 4.340 0.004 0.000 0.219 45 R C 0.645 176.634 176.300 -0.518 0.000 1.080 45 R CA 0.926 56.708 56.100 -0.529 0.000 0.995 45 R CB -0.213 29.563 30.300 -0.874 0.000 0.875 45 R HN 0.157 nan 8.270 nan 0.000 0.462 46 F N -0.013 119.958 119.950 0.036 0.000 2.706 46 F HA 0.293 4.822 4.527 0.003 0.000 0.313 46 F C 1.579 177.237 175.800 -0.237 0.000 1.096 46 F CA -0.502 57.440 58.000 -0.096 0.000 1.219 46 F CB 0.317 39.246 39.000 -0.118 0.000 1.051 46 F HN -0.075 nan 8.300 nan 0.000 0.568 47 K N 1.083 121.486 120.400 0.004 0.000 2.442 47 K HA -0.148 4.175 4.320 0.004 0.000 0.198 47 K C 1.779 178.357 176.600 -0.036 0.000 1.042 47 K CA 1.209 57.452 56.287 -0.073 0.000 0.958 47 K CB -0.310 32.171 32.500 -0.032 0.000 0.766 47 K HN 0.437 nan 8.250 nan 0.000 0.474 48 H N -0.388 118.668 119.070 -0.022 0.000 2.555 48 H HA 0.010 4.568 4.556 0.004 0.000 0.269 48 H C -0.184 175.146 175.328 0.003 0.000 0.988 48 H CA -0.173 55.869 56.048 -0.010 0.000 1.178 48 H CB -0.054 29.705 29.762 -0.005 0.000 1.373 48 H HN 0.011 nan 8.280 nan 0.000 0.588 49 L N 2.769 123.733 121.223 -0.432 0.000 2.356 49 L HA 0.129 4.471 4.340 0.004 0.000 0.282 49 L C 1.108 177.900 176.870 -0.130 0.000 1.132 49 L CA 0.115 54.791 54.840 -0.273 0.000 0.923 49 L CB 1.244 43.148 42.059 -0.259 0.000 1.278 49 L HN -0.002 nan 8.230 nan 0.000 0.436 50 K N 0.412 120.771 120.400 -0.069 0.000 2.167 50 K HA 0.075 4.397 4.320 0.004 0.000 0.203 50 K C 0.917 177.500 176.600 -0.028 0.000 1.052 50 K CA 0.548 56.811 56.287 -0.041 0.000 0.956 50 K CB 0.156 32.647 32.500 -0.016 0.000 0.735 50 K HN 0.508 nan 8.250 nan 0.000 0.451 51 T N -1.101 113.440 114.554 -0.022 0.000 2.942 51 T HA 0.207 4.560 4.350 0.004 0.000 0.289 51 T C 0.626 175.323 174.700 -0.005 0.000 1.044 51 T CA -0.609 61.485 62.100 -0.011 0.000 1.023 51 T CB 1.203 70.066 68.868 -0.008 0.000 1.123 51 T HN 0.064 nan 8.240 nan 0.000 0.512 52 E N 0.929 121.128 120.200 -0.002 0.000 2.153 52 E HA -0.106 4.246 4.350 0.004 0.000 0.194 52 E C 2.090 178.686 176.600 -0.007 0.000 0.988 52 E CA 1.142 57.542 56.400 0.000 0.000 0.811 52 E CB -0.114 29.582 29.700 -0.006 0.000 0.746 52 E HN 0.676 nan 8.360 nan 0.000 0.466 53 A N 1.247 124.063 122.820 -0.008 0.000 1.930 53 A HA -0.213 4.110 4.320 0.004 0.000 0.217 53 A C 1.863 179.443 177.584 -0.008 0.000 1.175 53 A CA 1.318 53.350 52.037 -0.008 0.000 0.627 53 A CB -0.291 18.705 19.000 -0.006 0.000 0.815 53 A HN 0.153 nan 8.150 nan 0.000 0.443 54 E N -0.667 119.527 120.200 -0.009 0.000 2.106 54 E HA -0.139 4.214 4.350 0.004 0.000 0.192 54 E C 2.047 178.632 176.600 -0.024 0.000 0.984 54 E CA 1.252 57.644 56.400 -0.013 0.000 0.806 54 E CB -0.258 29.429 29.700 -0.022 0.000 0.750 54 E HN 0.637 nan 8.360 nan 0.000 0.458 55 M N 0.617 120.204 119.600 -0.022 0.000 2.080 55 M HA -0.196 4.286 4.480 0.004 0.000 0.260 55 M C 2.122 178.403 176.300 -0.031 0.000 1.068 55 M CA 1.438 56.728 55.300 -0.017 0.000 1.109 55 M CB -0.069 32.550 32.600 0.032 0.000 1.342 55 M HN -0.079 nan 8.290 nan 0.000 0.405 56 K N -0.101 120.285 120.400 -0.024 0.000 2.211 56 K HA -0.026 4.296 4.320 0.004 0.000 0.203 56 K C 1.853 178.439 176.600 -0.024 0.000 1.050 56 K CA 1.340 57.609 56.287 -0.029 0.000 0.945 56 K CB -0.187 32.298 32.500 -0.025 0.000 0.732 56 K HN 0.313 nan 8.250 nan 0.000 0.451 57 A N 1.058 123.870 122.820 -0.014 0.000 2.167 57 A HA -0.027 4.295 4.320 0.004 0.000 0.214 57 A C 1.218 178.805 177.584 0.005 0.000 1.151 57 A CA 0.297 52.332 52.037 -0.002 0.000 0.735 57 A CB -0.001 19.003 19.000 0.007 0.000 0.802 57 A HN 0.134 nan 8.150 nan 0.000 0.467 58 S N -0.014 115.683 115.700 -0.005 0.000 2.405 58 S HA 0.229 4.701 4.470 0.004 0.000 0.291 58 S C 0.900 175.499 174.600 -0.001 0.000 1.137 58 S CA -0.220 57.987 58.200 0.012 0.000 1.061 58 S CB 0.650 63.845 63.200 -0.009 0.000 1.001 58 S HN 0.461 nan 8.310 nan 0.000 0.507 59 E N 3.641 123.859 120.200 0.030 0.000 2.110 59 E HA -0.143 4.209 4.350 0.004 0.000 0.193 59 E C 1.350 177.976 176.600 0.045 0.000 0.988 59 E CA 1.696 58.113 56.400 0.029 0.000 0.804 59 E CB -0.041 29.684 29.700 0.041 0.000 0.745 59 E HN 0.818 nan 8.360 nan 0.000 0.458 60 D N -0.617 119.846 120.400 0.105 0.000 2.183 60 D HA -0.127 4.515 4.640 0.004 0.000 0.203 60 D C 1.893 178.225 176.300 0.053 0.000 0.969 60 D CA 0.518 54.631 54.000 0.189 0.000 0.842 60 D CB -0.147 40.870 40.800 0.362 0.000 0.957 60 D HN 0.241 nan 8.370 nan 0.000 0.484 61 L N 0.779 121.835 121.223 -0.279 0.000 2.046 61 L HA -0.143 4.200 4.340 0.004 0.000 0.208 61 L C 2.102 178.759 176.870 -0.355 0.000 1.077 61 L CA 1.777 56.133 54.840 -0.807 0.000 0.747 61 L CB -0.776 40.860 42.059 -0.704 0.000 0.896 61 L HN 0.084 nan 8.230 nan 0.000 0.432 62 K N 0.712 121.006 120.400 -0.176 0.000 2.057 62 K HA -0.228 4.094 4.320 0.004 0.000 0.207 62 K C 2.201 178.771 176.600 -0.049 0.000 1.049 62 K CA 2.051 58.279 56.287 -0.098 0.000 0.931 62 K CB -0.053 32.415 32.500 -0.054 0.000 0.714 62 K HN 0.533 nan 8.250 nan 0.000 0.440 63 K N -0.816 119.585 120.400 0.002 0.000 2.097 63 K HA -0.245 4.077 4.320 0.004 0.000 0.206 63 K C 2.124 178.768 176.600 0.074 0.000 1.049 63 K CA 1.885 58.202 56.287 0.049 0.000 0.933 63 K CB -0.588 31.963 32.500 0.086 0.000 0.717 63 K HN 0.290 nan 8.250 nan 0.000 0.442 64 H N 0.944 120.009 119.070 -0.007 0.000 2.387 64 H HA -0.009 4.549 4.556 0.003 0.000 0.299 64 H C 2.132 177.468 175.328 0.013 0.000 1.090 64 H CA 2.126 58.198 56.048 0.040 0.000 1.332 64 H CB -0.482 29.319 29.762 0.064 0.000 1.386 64 H HN 0.367 nan 8.280 nan 0.000 0.516 65 G N -0.138 108.553 108.800 -0.182 0.000 2.408 65 G HA2 -0.199 3.764 3.960 0.004 0.000 0.217 65 G HA3 -0.199 3.764 3.960 0.004 0.000 0.217 65 G C 1.815 176.697 174.900 -0.031 0.000 1.150 65 G CA 0.982 46.028 45.100 -0.091 0.000 0.776 65 G HN 0.390 nan 8.290 nan 0.000 0.542 66 V N 1.035 120.937 119.914 -0.019 0.000 2.343 66 V HA -0.186 3.936 4.120 0.004 0.000 0.247 66 V C 3.143 179.245 176.094 0.013 0.000 1.051 66 V CA 2.324 64.628 62.300 0.008 0.000 1.036 66 V CB -0.939 30.892 31.823 0.013 0.000 0.654 66 V HN 0.375 nan 8.190 nan 0.000 0.451 67 T N -0.392 114.161 114.554 -0.001 0.000 2.684 67 T HA -0.231 4.121 4.350 0.004 0.000 0.267 67 T C 1.835 176.539 174.700 0.007 0.000 1.036 67 T CA 1.878 63.989 62.100 0.018 0.000 1.148 67 T CB -0.230 68.666 68.868 0.047 0.000 0.863 67 T HN 0.589 nan 8.240 nan 0.000 0.436 68 E N 0.302 120.467 120.200 -0.059 0.000 2.072 68 E HA -0.042 4.310 4.350 0.004 0.000 0.190 68 E C 2.137 178.760 176.600 0.038 0.000 0.982 68 E CA 0.781 57.175 56.400 -0.010 0.000 0.803 68 E CB -0.159 29.524 29.700 -0.029 0.000 0.755 68 E HN 0.268 nan 8.360 nan 0.000 0.453 69 L N 0.599 121.867 121.223 0.075 0.000 2.141 69 L HA -0.120 4.223 4.340 0.004 0.000 0.209 69 L C 2.389 179.383 176.870 0.207 0.000 1.094 69 L CA 1.436 56.386 54.840 0.183 0.000 0.763 69 L CB -0.630 41.533 42.059 0.174 0.000 0.908 69 L HN 0.073 nan 8.230 nan 0.000 0.437 70 T N -0.443 114.181 114.554 0.118 0.000 2.708 70 T HA -0.198 4.154 4.350 0.004 0.000 0.266 70 T C 2.025 176.758 174.700 0.055 0.000 1.037 70 T CA 1.422 63.583 62.100 0.101 0.000 1.146 70 T CB -0.308 68.597 68.868 0.063 0.000 0.865 70 T HN 0.426 nan 8.240 nan 0.000 0.435 71 A N 1.174 124.008 122.820 0.024 0.000 1.898 71 A HA 0.007 4.329 4.320 0.004 0.000 0.216 71 A C 2.229 179.750 177.584 -0.106 0.000 1.181 71 A CA 1.224 53.249 52.037 -0.019 0.000 0.620 71 A CB -0.793 18.209 19.000 0.003 0.000 0.819 71 A HN 0.404 nan 8.150 nan 0.000 0.442 72 L N 0.271 121.409 121.223 -0.141 0.000 2.046 72 L HA -0.036 4.306 4.340 0.004 0.000 0.208 72 L C 2.383 178.966 176.870 -0.478 0.000 1.077 72 L CA 2.390 57.023 54.840 -0.346 0.000 0.747 72 L CB -1.174 40.690 42.059 -0.325 0.000 0.896 72 L HN 0.300 nan 8.230 nan 0.000 0.432 73 G N -1.076 107.519 108.800 -0.342 0.000 2.440 73 G HA2 -0.274 3.688 3.960 0.004 0.000 0.218 73 G HA3 -0.274 3.688 3.960 0.004 0.000 0.218 73 G C 1.617 176.338 174.900 -0.298 0.000 1.154 73 G CA 0.902 45.701 45.100 -0.502 0.000 0.767 73 G HN 0.659 nan 8.290 nan 0.000 0.552 74 A N 0.706 123.438 122.820 -0.146 0.000 1.908 74 A HA 0.002 4.324 4.320 0.004 0.000 0.218 74 A C 2.402 179.904 177.584 -0.138 0.000 1.181 74 A CA 1.404 53.377 52.037 -0.107 0.000 0.627 74 A CB -0.370 18.597 19.000 -0.054 0.000 0.818 74 A HN 0.386 nan 8.150 nan 0.000 0.445 75 I N -0.355 120.113 120.570 -0.171 0.000 2.179 75 I HA -0.281 3.891 4.170 0.004 0.000 0.242 75 I C 2.397 178.419 176.117 -0.158 0.000 1.088 75 I CA 1.308 62.526 61.300 -0.136 0.000 1.357 75 I CB -0.320 37.551 38.000 -0.215 0.000 1.051 75 I HN 0.297 nan 8.210 nan 0.000 0.409 76 L N 0.211 121.261 121.223 -0.288 0.000 2.046 76 L HA -0.215 4.127 4.340 0.004 0.000 0.208 76 L C 2.416 179.125 176.870 -0.268 0.000 1.077 76 L CA 1.454 56.151 54.840 -0.239 0.000 0.747 76 L CB -0.596 41.218 42.059 -0.409 0.000 0.896 76 L HN 0.164 nan 8.230 nan 0.000 0.432 77 K N 0.283 120.538 120.400 -0.242 0.000 2.280 77 K HA -0.163 4.159 4.320 0.004 0.000 0.202 77 K C 1.883 178.330 176.600 -0.255 0.000 1.047 77 K CA 1.031 57.199 56.287 -0.198 0.000 0.942 77 K CB -0.022 32.405 32.500 -0.122 0.000 0.739 77 K HN 0.224 nan 8.250 nan 0.000 0.457 78 K N 0.828 121.077 120.400 -0.251 0.000 2.486 78 K HA 0.010 4.332 4.320 0.004 0.000 0.194 78 K C -0.262 176.078 176.600 -0.433 0.000 1.033 78 K CA 0.316 56.456 56.287 -0.245 0.000 1.004 78 K CB 0.125 32.557 32.500 -0.113 0.000 0.798 78 K HN 0.002 nan 8.250 nan 0.000 0.495 79 K N -0.153 119.746 120.400 -0.835 0.000 3.419 79 K HA -0.260 4.062 4.320 0.004 0.000 0.272 79 K C 0.566 176.580 176.600 -0.978 0.000 0.973 79 K CA 0.182 55.376 56.287 -1.822 0.000 0.749 79 K CB -2.021 29.547 32.500 -1.554 0.000 1.403 79 K HN 0.600 nan 8.250 nan 0.000 0.456 80 G N 0.097 108.619 108.800 -0.464 0.000 2.299 80 G HA2 -0.344 3.619 3.960 0.004 0.000 0.237 80 G HA3 -0.344 3.619 3.960 0.004 0.000 0.237 80 G C 0.022 174.580 174.900 -0.569 0.000 1.027 80 G CA 0.385 45.321 45.100 -0.273 0.000 0.619 80 G HN 0.567 nan 8.290 nan 0.000 0.513 81 H N 1.913 120.733 119.070 -0.417 0.000 2.640 81 H HA 0.379 4.938 4.556 0.004 0.000 0.220 81 H C 1.406 176.622 175.328 -0.187 0.000 1.852 81 H CA 0.167 56.044 56.048 -0.285 0.000 1.275 81 H CB -0.959 28.693 29.762 -0.183 0.000 1.675 81 H HN 0.771 nan 8.280 nan 0.000 0.523 82 H N -0.501 118.665 119.070 0.160 0.000 2.528 82 H HA 0.207 4.764 4.556 0.001 0.000 0.282 82 H C 1.157 176.547 175.328 0.104 0.000 1.097 82 H CA -0.248 55.848 56.048 0.081 0.000 1.121 82 H CB 0.708 30.507 29.762 0.063 0.000 1.590 82 H HN 0.388 nan 8.280 nan 0.000 0.553 83 E N 1.822 122.207 120.200 0.307 0.000 2.097 83 E HA -0.202 4.151 4.350 0.004 0.000 0.196 83 E C 2.251 178.943 176.600 0.154 0.000 1.000 83 E CA 1.433 57.972 56.400 0.233 0.000 0.804 83 E CB 0.073 29.888 29.700 0.191 0.000 0.740 83 E HN 0.595 nan 8.360 nan 0.000 0.454 84 A N 1.235 124.119 122.820 0.107 0.000 1.883 84 A HA -0.224 4.098 4.320 0.004 0.000 0.217 84 A C 2.053 179.676 177.584 0.064 0.000 1.186 84 A CA 1.620 53.691 52.037 0.056 0.000 0.624 84 A CB -0.448 18.555 19.000 0.006 0.000 0.822 84 A HN 0.177 nan 8.150 nan 0.000 0.444 85 E N -0.707 119.540 120.200 0.078 0.000 2.107 85 E HA -0.058 4.294 4.350 0.004 0.000 0.191 85 E C 1.961 178.609 176.600 0.080 0.000 0.982 85 E CA 0.630 57.069 56.400 0.065 0.000 0.809 85 E CB -0.307 29.423 29.700 0.049 0.000 0.756 85 E HN 0.476 nan 8.360 nan 0.000 0.459 86 L N 1.040 122.327 121.223 0.105 0.000 2.093 86 L HA -0.137 4.205 4.340 0.004 0.000 0.208 86 L C 2.299 179.219 176.870 0.085 0.000 1.085 86 L CA 1.441 56.337 54.840 0.093 0.000 0.755 86 L CB -0.282 41.832 42.059 0.090 0.000 0.904 86 L HN -0.021 nan 8.230 nan 0.000 0.435 87 K N -0.494 119.955 120.400 0.082 0.000 2.001 87 K HA -0.174 4.148 4.320 0.004 0.000 0.214 87 K C -0.529 176.110 176.600 0.065 0.000 1.050 87 K CA 2.067 58.394 56.287 0.067 0.000 0.934 87 K CB -1.107 31.427 32.500 0.056 0.000 0.718 87 K HN 0.281 nan 8.250 nan 0.000 0.443 88 P HA -0.169 nan 4.420 nan 0.000 0.217 88 P C 1.204 178.574 177.300 0.116 0.000 1.150 88 P CA 0.993 64.139 63.100 0.077 0.000 0.832 88 P CB 0.078 31.823 31.700 0.076 0.000 0.787 89 L N 0.066 121.365 121.223 0.126 0.000 2.046 89 L HA -0.074 4.268 4.340 0.004 0.000 0.208 89 L C 2.651 179.636 176.870 0.191 0.000 1.077 89 L CA 1.765 56.699 54.840 0.157 0.000 0.747 89 L CB -2.019 40.080 42.059 0.065 0.000 0.896 89 L HN -0.065 nan 8.230 nan 0.000 0.432 90 A N -1.415 121.485 122.820 0.133 0.000 1.877 90 A HA -0.284 4.039 4.320 0.004 0.000 0.216 90 A C 2.260 179.872 177.584 0.048 0.000 1.186 90 A CA 1.794 53.919 52.037 0.147 0.000 0.620 90 A CB -0.524 18.545 19.000 0.115 0.000 0.822 90 A HN 0.503 nan 8.150 nan 0.000 0.443 91 Q N -0.148 119.675 119.800 0.039 0.000 2.002 91 Q HA -0.198 4.145 4.340 0.004 0.000 0.204 91 Q C 2.564 178.539 176.000 -0.042 0.000 0.988 91 Q CA 2.642 58.435 55.803 -0.017 0.000 0.843 91 Q CB -0.214 28.526 28.738 0.002 0.000 0.908 91 Q HN 0.856 nan 8.270 nan 0.000 0.420 92 S N -0.987 114.730 115.700 0.027 0.000 2.387 92 S HA -0.157 4.315 4.470 0.004 0.000 0.226 92 S C 1.588 176.095 174.600 -0.156 0.000 1.026 92 S CA 1.237 59.379 58.200 -0.097 0.000 0.972 92 S CB -0.403 62.802 63.200 0.008 0.000 0.814 92 S HN 0.430 nan 8.310 nan 0.000 0.477 93 H N 1.715 120.804 119.070 0.032 0.000 2.428 93 H HA 0.399 4.958 4.556 0.004 0.000 0.296 93 H C 2.446 177.741 175.328 -0.056 0.000 1.062 93 H CA 1.169 57.307 56.048 0.150 0.000 1.350 93 H CB -0.538 29.405 29.762 0.303 0.000 1.403 93 H HN 0.581 nan 8.280 nan 0.000 0.533 94 A N -0.112 122.542 122.820 -0.276 0.000 1.854 94 A HA -0.134 4.188 4.320 0.004 0.000 0.214 94 A C 2.381 179.775 177.584 -0.317 0.000 1.192 94 A CA 2.100 53.707 52.037 -0.717 0.000 0.611 94 A CB -0.739 17.671 19.000 -0.983 0.000 0.832 94 A HN 0.546 nan 8.150 nan 0.000 0.442 95 T N -3.819 110.598 114.554 -0.228 0.000 3.015 95 T HA 0.234 4.586 4.350 0.004 0.000 0.250 95 T C 1.581 176.187 174.700 -0.156 0.000 1.057 95 T CA 0.923 62.932 62.100 -0.151 0.000 1.066 95 T CB 0.173 68.974 68.868 -0.112 0.000 0.959 95 T HN 0.398 nan 8.240 nan 0.000 0.488 96 K N -0.004 120.249 120.400 -0.245 0.000 2.267 96 K HA 0.265 4.587 4.320 0.004 0.000 0.213 96 K C 2.273 178.724 176.600 -0.247 0.000 1.060 96 K CA 0.400 56.507 56.287 -0.299 0.000 0.935 96 K CB 0.006 32.216 32.500 -0.483 0.000 1.096 96 K HN 0.211 nan 8.250 nan 0.000 0.468 97 H N 1.583 120.575 119.070 -0.130 0.000 2.470 97 H HA 0.144 4.702 4.556 0.003 0.000 0.289 97 H C -0.132 175.143 175.328 -0.090 0.000 1.033 97 H CA 0.739 56.699 56.048 -0.147 0.000 1.331 97 H CB 0.252 29.841 29.762 -0.289 0.000 1.414 97 H HN 0.025 nan 8.280 nan 0.000 0.545 98 K N 0.237 120.638 120.400 0.002 0.000 3.239 98 K HA -0.123 4.199 4.320 0.004 0.000 0.270 98 K C -0.716 175.895 176.600 0.019 0.000 1.083 98 K CA 0.200 56.481 56.287 -0.011 0.000 0.782 98 K CB -2.142 30.342 32.500 -0.027 0.000 1.290 98 K HN 0.228 nan 8.250 nan 0.000 0.474 99 I N 1.565 122.202 120.570 0.112 0.000 2.304 99 I HA 0.216 4.388 4.170 0.004 0.000 0.291 99 I C -1.744 174.398 176.117 0.042 0.000 1.018 99 I CA -2.809 58.542 61.300 0.086 0.000 1.260 99 I CB 0.446 38.621 38.000 0.293 0.000 1.390 99 I HN -0.086 nan 8.210 nan 0.000 0.475 100 P HA 0.165 nan 4.420 nan 0.000 0.271 100 P C 1.208 178.377 177.300 -0.217 0.000 1.218 100 P CA -0.385 62.557 63.100 -0.263 0.000 0.780 100 P CB 1.013 32.421 31.700 -0.487 0.000 0.901 101 I N 2.612 123.033 120.570 -0.248 0.000 2.264 101 I HA -0.249 3.923 4.170 0.004 0.000 0.248 101 I C 2.093 178.077 176.117 -0.221 0.000 1.111 101 I CA 1.895 63.011 61.300 -0.307 0.000 1.382 101 I CB -1.363 36.423 38.000 -0.356 0.000 1.060 101 I HN 0.515 nan 8.210 nan 0.000 0.418 102 K N 0.422 120.696 120.400 -0.211 0.000 2.152 102 K HA -0.213 4.109 4.320 0.004 0.000 0.206 102 K C 1.990 178.273 176.600 -0.528 0.000 1.048 102 K CA 1.598 57.692 56.287 -0.322 0.000 0.933 102 K CB -0.626 31.719 32.500 -0.258 0.000 0.721 102 K HN 0.124 nan 8.250 nan 0.000 0.447 103 Y N 0.701 120.695 120.300 -0.509 0.000 2.421 103 Y HA -0.007 4.544 4.550 0.000 0.000 0.292 103 Y C 1.730 177.542 175.900 -0.147 0.000 1.136 103 Y CA 0.184 58.077 58.100 -0.346 0.000 1.255 103 Y CB -0.344 38.142 38.460 0.043 0.000 0.991 103 Y HN 0.010 nan 8.280 nan 0.000 0.552 104 L N -0.014 121.227 121.223 0.029 0.000 2.156 104 L HA -0.125 4.218 4.340 0.004 0.000 0.208 104 L C 2.049 178.937 176.870 0.030 0.000 1.095 104 L CA 1.350 56.232 54.840 0.071 0.000 0.770 104 L CB -0.956 41.116 42.059 0.021 0.000 0.914 104 L HN 0.210 nan 8.230 nan 0.000 0.439 105 E N -1.131 119.013 120.200 -0.095 0.000 2.072 105 E HA -0.202 4.150 4.350 0.004 0.000 0.191 105 E C 2.129 178.755 176.600 0.043 0.000 0.985 105 E CA 1.013 57.378 56.400 -0.059 0.000 0.801 105 E CB -0.225 29.394 29.700 -0.135 0.000 0.750 105 E HN 0.276 nan 8.360 nan 0.000 0.452 106 F N 1.466 121.365 119.950 -0.085 0.000 2.095 106 F HA -0.166 4.362 4.527 0.001 0.000 0.298 106 F C 2.412 178.175 175.800 -0.061 0.000 1.104 106 F CA 1.336 59.208 58.000 -0.213 0.000 1.232 106 F CB -0.985 37.720 39.000 -0.492 0.000 0.987 106 F HN 0.040 nan 8.300 nan 0.000 0.475 107 E N 0.039 120.349 120.200 0.182 0.000 2.077 107 E HA -0.165 4.187 4.350 0.004 0.000 0.193 107 E C 2.336 178.998 176.600 0.104 0.000 0.989 107 E CA 1.633 58.102 56.400 0.116 0.000 0.800 107 E CB -0.147 29.630 29.700 0.128 0.000 0.746 107 E HN 0.179 nan 8.360 nan 0.000 0.452 108 S N 0.283 116.056 115.700 0.121 0.000 2.382 108 S HA -0.187 4.285 4.470 0.004 0.000 0.228 108 S C 1.657 176.336 174.600 0.131 0.000 1.027 108 S CA 1.403 59.676 58.200 0.122 0.000 0.991 108 S CB -0.261 63.011 63.200 0.120 0.000 0.823 108 S HN 0.347 nan 8.310 nan 0.000 0.469 109 E N 1.224 121.508 120.200 0.141 0.000 2.077 109 E HA -0.085 4.268 4.350 0.004 0.000 0.193 109 E C 2.366 179.046 176.600 0.133 0.000 0.989 109 E CA 1.059 57.549 56.400 0.151 0.000 0.800 109 E CB -0.249 29.557 29.700 0.176 0.000 0.746 109 E HN 0.510 nan 8.360 nan 0.000 0.452 110 A N 1.123 124.003 122.820 0.100 0.000 1.898 110 A HA -0.150 4.172 4.320 0.004 0.000 0.216 110 A C 2.189 179.811 177.584 0.062 0.000 1.181 110 A CA 0.988 53.058 52.037 0.054 0.000 0.620 110 A CB -0.557 18.439 19.000 -0.005 0.000 0.819 110 A HN 0.125 nan 8.150 nan 0.000 0.442 111 I N -0.318 120.292 120.570 0.067 0.000 2.179 111 I HA -0.271 3.901 4.170 0.004 0.000 0.242 111 I C 2.299 178.460 176.117 0.073 0.000 1.088 111 I CA 1.465 62.809 61.300 0.074 0.000 1.357 111 I CB -0.312 37.757 38.000 0.115 0.000 1.051 111 I HN 0.295 nan 8.210 nan 0.000 0.409 112 I N -0.283 120.370 120.570 0.139 0.000 2.315 112 I HA -0.325 3.848 4.170 0.004 0.000 0.248 112 I C 2.693 178.831 176.117 0.034 0.000 1.117 112 I CA 1.216 62.654 61.300 0.230 0.000 1.404 112 I CB -0.662 37.523 38.000 0.309 0.000 1.071 112 I HN 0.383 nan 8.210 nan 0.000 0.419 113 H N 0.971 119.950 119.070 -0.152 0.000 2.321 113 H HA -0.137 4.420 4.556 0.001 0.000 0.300 113 H C 2.292 177.347 175.328 -0.455 0.000 1.087 113 H CA 2.039 57.813 56.048 -0.456 0.000 1.319 113 H CB 0.110 29.753 29.762 -0.198 0.000 1.379 113 H HN 0.116 nan 8.280 nan 0.000 0.501 114 V N 1.066 120.891 119.914 -0.147 0.000 2.407 114 V HA -0.231 3.891 4.120 0.004 0.000 0.248 114 V C 2.774 178.734 176.094 -0.223 0.000 1.055 114 V CA 1.178 63.379 62.300 -0.165 0.000 1.049 114 V CB -0.524 31.271 31.823 -0.047 0.000 0.662 114 V HN 0.223 nan 8.190 nan 0.000 0.455 115 L N 0.434 121.518 121.223 -0.231 0.000 2.156 115 L HA -0.101 4.241 4.340 0.004 0.000 0.208 115 L C 2.484 179.209 176.870 -0.241 0.000 1.095 115 L CA 2.017 56.666 54.840 -0.318 0.000 0.770 115 L CB -1.023 40.576 42.059 -0.766 0.000 0.914 115 L HN 0.734 nan 8.230 nan 0.000 0.439 116 H N -3.747 115.287 119.070 -0.059 0.000 2.512 116 H HA 0.145 4.701 4.556 0.001 0.000 0.279 116 H C 1.938 177.235 175.328 -0.053 0.000 0.999 116 H CA 0.937 57.079 56.048 0.157 0.000 1.283 116 H CB -0.619 29.357 29.762 0.356 0.000 1.421 116 H HN 0.075 nan 8.280 nan 0.000 0.554 117 S N 0.122 115.780 115.700 -0.070 0.000 2.414 117 S HA 0.070 4.543 4.470 0.004 0.000 0.227 117 S C 1.900 176.407 174.600 -0.155 0.000 1.022 117 S CA 0.695 58.834 58.200 -0.102 0.000 0.958 117 S CB 0.076 63.109 63.200 -0.280 0.000 0.797 117 S HN 0.473 nan 8.310 nan 0.000 0.493 118 R N -0.075 120.267 120.500 -0.263 0.000 2.189 118 R HA 0.155 4.497 4.340 0.004 0.000 0.203 118 R C 0.064 175.956 176.300 -0.681 0.000 1.012 118 R CA 0.653 56.451 56.100 -0.503 0.000 1.015 118 R CB 0.227 30.117 30.300 -0.684 0.000 0.938 118 R HN 0.376 nan 8.270 nan 0.000 0.472 119 H N -0.735 118.314 119.070 -0.035 0.000 2.616 119 H HA 0.208 4.765 4.556 0.003 0.000 0.229 119 H C -2.125 173.254 175.328 0.085 0.000 1.418 119 H CA -1.822 54.224 56.048 -0.002 0.000 1.248 119 H CB 1.159 30.884 29.762 -0.062 0.000 1.822 119 H HN -0.004 nan 8.280 nan 0.000 0.522 120 P HA -0.144 nan 4.420 nan 0.000 0.215 120 P C 1.801 179.202 177.300 0.169 0.000 1.163 120 P CA 1.516 64.711 63.100 0.158 0.000 0.894 120 P CB -0.057 31.688 31.700 0.075 0.000 0.791 121 G N -1.332 107.553 108.800 0.141 0.000 3.295 121 G HA2 -0.061 3.901 3.960 0.004 0.000 0.231 121 G HA3 -0.061 3.901 3.960 0.004 0.000 0.231 121 G C 0.337 175.344 174.900 0.178 0.000 1.277 121 G CA 0.173 45.351 45.100 0.131 0.000 1.013 121 G HN 0.172 nan 8.290 nan 0.000 0.509 122 D N -1.421 119.120 120.400 0.235 0.000 2.475 122 D HA 0.055 4.697 4.640 0.004 0.000 0.306 122 D C -0.573 175.963 176.300 0.392 0.000 1.304 122 D CA -0.336 53.836 54.000 0.287 0.000 0.862 122 D CB 0.415 41.323 40.800 0.180 0.000 1.306 122 D HN 0.165 nan 8.370 nan 0.000 0.494 123 F N 1.677 121.701 119.950 0.122 0.000 2.577 123 F HA 0.493 5.024 4.527 0.007 0.000 0.342 123 F C 0.727 176.576 175.800 0.082 0.000 1.479 123 F CA -0.818 57.250 58.000 0.114 0.000 1.110 123 F CB 0.522 39.609 39.000 0.146 0.000 1.306 123 F HN -0.201 nan 8.300 nan 0.000 0.554 124 G N 0.437 109.249 108.800 0.019 0.000 2.535 124 G HA2 0.406 4.368 3.960 0.004 0.000 0.282 124 G HA3 0.406 4.368 3.960 0.004 0.000 0.282 124 G C 1.073 175.861 174.900 -0.187 0.000 1.350 124 G CA -0.021 45.041 45.100 -0.064 0.000 1.039 124 G HN 0.464 nan 8.290 nan 0.000 0.509 125 A N -0.549 122.185 122.820 -0.143 0.000 1.917 125 A HA -0.116 4.206 4.320 0.004 0.000 0.219 125 A C 2.011 179.504 177.584 -0.152 0.000 1.182 125 A CA 2.428 54.373 52.037 -0.154 0.000 0.633 125 A CB -0.558 18.386 19.000 -0.094 0.000 0.819 125 A HN 0.532 nan 8.150 nan 0.000 0.448 126 D N -0.063 120.272 120.400 -0.108 0.000 2.097 126 D HA -0.037 4.605 4.640 0.004 0.000 0.195 126 D C 2.276 178.514 176.300 -0.104 0.000 0.989 126 D CA 1.643 55.591 54.000 -0.087 0.000 0.827 126 D CB -0.529 40.240 40.800 -0.050 0.000 0.966 126 D HN 0.426 nan 8.370 nan 0.000 0.456 127 A N 0.679 123.433 122.820 -0.110 0.000 1.902 127 A HA -0.242 4.080 4.320 0.004 0.000 0.217 127 A C 2.126 179.550 177.584 -0.266 0.000 1.181 127 A CA 1.601 53.594 52.037 -0.073 0.000 0.623 127 A CB -0.691 18.361 19.000 0.087 0.000 0.818 127 A HN 0.222 nan 8.150 nan 0.000 0.443 128 Q N -0.730 118.671 119.800 -0.665 0.000 2.096 128 Q HA -0.123 4.219 4.340 0.004 0.000 0.204 128 Q C 2.195 178.056 176.000 -0.232 0.000 0.982 128 Q CA 1.385 56.748 55.803 -0.733 0.000 0.850 128 Q CB -0.490 27.864 28.738 -0.641 0.000 0.901 128 Q HN 0.685 nan 8.270 nan 0.000 0.422 129 G N 0.497 109.194 108.800 -0.173 0.000 2.422 129 G HA2 -0.212 3.750 3.960 0.004 0.000 0.218 129 G HA3 -0.212 3.750 3.960 0.004 0.000 0.218 129 G C 1.470 176.319 174.900 -0.085 0.000 1.146 129 G CA 0.802 45.843 45.100 -0.098 0.000 0.769 129 G HN 0.421 nan 8.290 nan 0.000 0.547 130 A N 0.274 123.041 122.820 -0.088 0.000 1.898 130 A HA 0.063 4.385 4.320 0.004 0.000 0.216 130 A C 2.306 179.844 177.584 -0.076 0.000 1.181 130 A CA 2.127 54.098 52.037 -0.110 0.000 0.620 130 A CB -0.343 18.602 19.000 -0.091 0.000 0.819 130 A HN 0.382 nan 8.150 nan 0.000 0.442 131 M N 0.559 120.184 119.600 0.041 0.000 2.132 131 M HA -0.113 4.369 4.480 0.004 0.000 0.263 131 M C 1.786 178.136 176.300 0.083 0.000 1.065 131 M CA 1.901 57.278 55.300 0.129 0.000 1.122 131 M CB -0.720 32.095 32.600 0.359 0.000 1.365 131 M HN 0.563 nan 8.290 nan 0.000 0.411 132 N N -0.010 118.725 118.700 0.057 0.000 2.104 132 N HA -0.211 4.531 4.740 0.004 0.000 0.190 132 N C 1.716 177.235 175.510 0.014 0.000 1.024 132 N CA 1.467 54.546 53.050 0.047 0.000 0.853 132 N CB -0.055 38.449 38.487 0.029 0.000 1.008 132 N HN 0.457 nan 8.380 nan 0.000 0.424 133 K N 0.325 120.701 120.400 -0.038 0.000 2.057 133 K HA -0.046 4.276 4.320 0.004 0.000 0.207 133 K C 2.087 178.646 176.600 -0.070 0.000 1.049 133 K CA 1.145 57.389 56.287 -0.072 0.000 0.931 133 K CB -0.124 32.292 32.500 -0.140 0.000 0.714 133 K HN 0.193 nan 8.250 nan 0.000 0.440 134 A N 1.167 123.920 122.820 -0.112 0.000 1.902 134 A HA -0.131 4.191 4.320 0.004 0.000 0.217 134 A C 2.046 179.695 177.584 0.107 0.000 1.181 134 A CA 1.253 53.260 52.037 -0.051 0.000 0.623 134 A CB -0.542 18.411 19.000 -0.078 0.000 0.818 134 A HN 0.188 nan 8.150 nan 0.000 0.443 135 L N -0.289 120.986 121.223 0.088 0.000 2.156 135 L HA -0.146 4.196 4.340 0.004 0.000 0.208 135 L C 2.711 179.692 176.870 0.184 0.000 1.095 135 L CA 1.435 56.366 54.840 0.151 0.000 0.770 135 L CB -0.505 41.624 42.059 0.116 0.000 0.914 135 L HN 0.664 nan 8.230 nan 0.000 0.439 136 E N 1.115 121.375 120.200 0.100 0.000 2.072 136 E HA -0.261 4.091 4.350 0.004 0.000 0.191 136 E C 2.262 178.903 176.600 0.068 0.000 0.985 136 E CA 1.254 57.692 56.400 0.062 0.000 0.801 136 E CB -0.247 29.470 29.700 0.028 0.000 0.750 136 E HN 0.337 nan 8.360 nan 0.000 0.452 137 L N 1.048 122.331 121.223 0.102 0.000 2.013 137 L HA -0.184 4.158 4.340 0.004 0.000 0.212 137 L C 2.445 179.424 176.870 0.183 0.000 1.073 137 L CA 2.240 57.168 54.840 0.148 0.000 0.753 137 L CB -1.159 41.029 42.059 0.214 0.000 0.890 137 L HN 0.278 nan 8.230 nan 0.000 0.432 138 F N 0.745 120.726 119.950 0.052 0.000 2.065 138 F HA -0.265 4.262 4.527 0.000 0.000 0.298 138 F C 2.539 178.287 175.800 -0.087 0.000 1.112 138 F CA 2.183 60.135 58.000 -0.081 0.000 1.212 138 F CB -0.490 38.442 39.000 -0.113 0.000 0.975 138 F HN 0.078 nan 8.300 nan 0.000 0.476 139 R N 0.444 120.771 120.500 -0.289 0.000 2.073 139 R HA -0.139 4.203 4.340 0.004 0.000 0.234 139 R C 2.313 178.425 176.300 -0.313 0.000 1.134 139 R CA 1.653 57.504 56.100 -0.415 0.000 0.952 139 R CB -0.581 29.619 30.300 -0.167 0.000 0.850 139 R HN 0.319 nan 8.270 nan 0.000 0.433 140 K N 0.531 120.836 120.400 -0.159 0.000 2.103 140 K HA -0.159 4.163 4.320 0.004 0.000 0.207 140 K C 1.548 178.082 176.600 -0.110 0.000 1.048 140 K CA 1.512 57.734 56.287 -0.109 0.000 0.930 140 K CB -0.090 32.386 32.500 -0.040 0.000 0.716 140 K HN 0.160 nan 8.250 nan 0.000 0.444 141 D N 0.751 121.093 120.400 -0.096 0.000 2.123 141 D HA -0.073 4.569 4.640 0.004 0.000 0.200 141 D C 1.915 178.135 176.300 -0.134 0.000 0.976 141 D CA 0.635 54.608 54.000 -0.044 0.000 0.831 141 D CB -0.039 40.827 40.800 0.109 0.000 0.974 141 D HN 0.067 nan 8.370 nan 0.000 0.469 142 I N 1.203 121.576 120.570 -0.329 0.000 2.226 142 I HA -0.231 3.941 4.170 0.004 0.000 0.245 142 I C 2.389 178.352 176.117 -0.257 0.000 1.100 142 I CA 0.778 61.879 61.300 -0.332 0.000 1.374 142 I CB -0.836 36.792 38.000 -0.620 0.000 1.057 142 I HN -0.097 nan 8.210 nan 0.000 0.413 143 A N 0.994 123.616 122.820 -0.329 0.000 1.917 143 A HA -0.210 4.112 4.320 0.004 0.000 0.219 143 A C 2.575 180.112 177.584 -0.078 0.000 1.182 143 A CA 2.231 54.103 52.037 -0.275 0.000 0.633 143 A CB -0.757 18.110 19.000 -0.221 0.000 0.819 143 A HN 0.453 nan 8.150 nan 0.000 0.448 144 A N -0.587 122.201 122.820 -0.053 0.000 1.873 144 A HA -0.133 4.189 4.320 0.004 0.000 0.215 144 A C 2.140 179.746 177.584 0.037 0.000 1.186 144 A CA 1.700 53.735 52.037 -0.004 0.000 0.616 144 A CB -0.391 18.605 19.000 -0.006 0.000 0.823 144 A HN 0.498 nan 8.150 nan 0.000 0.442 145 K N -1.627 118.804 120.400 0.052 0.000 2.148 145 K HA -0.109 4.213 4.320 0.004 0.000 0.204 145 K C 1.823 178.506 176.600 0.139 0.000 1.050 145 K CA 1.195 57.530 56.287 0.081 0.000 0.942 145 K CB -0.319 32.228 32.500 0.078 0.000 0.724 145 K HN 0.549 nan 8.250 nan 0.000 0.446 146 Y N 1.943 122.221 120.300 -0.037 0.000 2.097 146 Y HA -0.227 4.329 4.550 0.010 0.000 0.282 146 Y C 2.148 178.037 175.900 -0.019 0.000 1.152 146 Y CA 1.311 59.398 58.100 -0.021 0.000 1.136 146 Y CB -0.270 38.176 38.460 -0.024 0.000 0.975 146 Y HN -0.019 nan 8.280 nan 0.000 0.498 147 K N 0.124 120.613 120.400 0.149 0.000 2.097 147 K HA -0.192 4.130 4.320 0.004 0.000 0.206 147 K C 1.793 178.403 176.600 0.016 0.000 1.049 147 K CA 1.778 58.105 56.287 0.066 0.000 0.933 147 K CB -0.297 32.229 32.500 0.043 0.000 0.717 147 K HN 0.555 nan 8.250 nan 0.000 0.442 148 E N 1.113 121.323 120.200 0.017 0.000 2.150 148 E HA -0.140 4.212 4.350 0.004 0.000 0.193 148 E C 1.942 178.522 176.600 -0.034 0.000 0.985 148 E CA 0.776 57.171 56.400 -0.008 0.000 0.814 148 E CB -0.265 29.436 29.700 0.001 0.000 0.752 148 E HN 0.252 nan 8.360 nan 0.000 0.466 149 L N 0.555 121.757 121.223 -0.034 0.000 2.478 149 L HA 0.086 4.428 4.340 0.004 0.000 0.223 149 L C 1.053 177.845 176.870 -0.130 0.000 1.140 149 L CA 0.484 55.281 54.840 -0.073 0.000 0.842 149 L CB -0.478 41.535 42.059 -0.076 0.000 0.953 149 L HN 0.273 nan 8.230 nan 0.000 0.452 150 G N -1.751 106.975 108.800 -0.122 0.000 2.661 150 G HA2 -0.183 3.779 3.960 0.004 0.000 0.685 150 G HA3 -0.183 3.779 3.960 0.004 0.000 0.685 150 G C -0.940 173.899 174.900 -0.101 0.000 1.298 150 G CA -0.799 44.169 45.100 -0.221 0.000 0.855 150 G HN 0.010 nan 8.290 nan 0.000 0.560 151 Y N -1.385 118.910 120.300 -0.009 0.000 2.610 151 Y HA -0.123 4.428 4.550 0.002 0.000 0.053 151 Y C 1.213 177.134 175.900 0.036 0.000 1.787 151 Y CA 0.484 58.581 58.100 -0.004 0.000 1.339 151 Y CB -1.039 37.401 38.460 -0.034 0.000 1.986 151 Y HN 0.914 nan 8.280 nan 0.000 0.271 152 Q N 1.725 121.654 119.800 0.215 0.000 2.394 152 Q HA 0.255 4.597 4.340 0.004 0.000 0.303 152 Q C 1.104 177.243 176.000 0.230 0.000 1.117 152 Q CA 0.976 56.877 55.803 0.164 0.000 0.966 152 Q CB 0.451 29.246 28.738 0.096 0.000 1.275 152 Q HN 0.800 nan 8.270 nan 0.000 0.429 153 G N 0.000 108.909 108.800 0.181 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 153 G CA 0.000 45.146 45.100 0.077 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925