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 1bzr_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 0.000 176.059 176.094 -0.058 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.838 31.823 0.025 0.000 1.184 2 L N 2.889 124.048 121.223 -0.108 0.000 2.350 2 L HA 0.659 4.963 4.340 -0.060 0.000 0.275 2 L C 0.850 177.647 176.870 -0.122 0.000 1.099 2 L CA 0.599 55.250 54.840 -0.314 0.000 0.808 2 L CB 1.785 43.237 42.059 -1.012 0.000 1.149 2 L HN 0.944 nan 8.230 nan 0.000 0.442 3 S N 0.676 116.309 115.700 -0.112 0.000 2.645 3 S HA 0.172 4.606 4.470 -0.060 0.000 0.266 3 S C 0.976 175.637 174.600 0.102 0.000 1.258 3 S CA -0.391 57.819 58.200 0.017 0.000 0.990 3 S CB 1.011 64.212 63.200 0.001 0.000 0.967 3 S HN 0.630 nan 8.310 nan 0.000 0.556 4 E N 1.652 121.951 120.200 0.165 0.000 2.097 4 E HA -0.077 4.237 4.350 -0.060 0.000 0.196 4 E C 2.009 178.696 176.600 0.144 0.000 1.000 4 E CA 2.033 58.556 56.400 0.204 0.000 0.804 4 E CB -1.195 28.581 29.700 0.127 0.000 0.740 4 E HN 0.850 nan 8.360 nan 0.000 0.454 5 G N 0.167 109.013 108.800 0.075 0.000 2.440 5 G HA2 -0.305 3.619 3.960 -0.060 0.000 0.218 5 G HA3 -0.305 3.619 3.960 -0.060 0.000 0.218 5 G C 1.480 176.398 174.900 0.030 0.000 1.154 5 G CA 0.913 46.043 45.100 0.051 0.000 0.767 5 G HN 0.390 nan 8.290 nan 0.000 0.552 6 E N -0.458 119.723 120.200 -0.031 0.000 2.047 6 E HA -0.126 4.188 4.350 -0.060 0.000 0.191 6 E C 2.219 178.751 176.600 -0.112 0.000 0.987 6 E CA 0.794 57.120 56.400 -0.123 0.000 0.799 6 E CB -0.214 29.337 29.700 -0.249 0.000 0.752 6 E HN 0.709 nan 8.360 nan 0.000 0.449 7 W N 1.502 122.795 121.300 -0.012 0.000 2.363 7 W HA -0.174 4.449 4.660 -0.062 0.000 0.296 7 W C 2.435 178.926 176.519 -0.047 0.000 1.212 7 W CA 0.692 58.020 57.345 -0.027 0.000 1.260 7 W CB 0.009 29.449 29.460 -0.033 0.000 1.131 7 W HN 0.131 nan 8.180 nan 0.000 0.530 8 Q N 0.146 120.047 119.800 0.169 0.000 2.124 8 Q HA -0.199 4.106 4.340 -0.060 0.000 0.202 8 Q C 2.186 178.202 176.000 0.026 0.000 0.977 8 Q CA 1.452 57.261 55.803 0.011 0.000 0.850 8 Q CB -0.591 28.164 28.738 0.029 0.000 0.901 8 Q HN 0.403 nan 8.270 nan 0.000 0.429 9 L N -0.194 121.088 121.223 0.098 0.000 2.046 9 L HA -0.198 4.106 4.340 -0.060 0.000 0.208 9 L C 2.353 179.325 176.870 0.170 0.000 1.077 9 L CA 0.807 55.729 54.840 0.137 0.000 0.747 9 L CB -0.491 41.615 42.059 0.077 0.000 0.896 9 L HN 0.105 nan 8.230 nan 0.000 0.432 10 V N 0.127 120.129 119.914 0.147 0.000 2.295 10 V HA -0.297 3.787 4.120 -0.060 0.000 0.246 10 V C 2.287 178.516 176.094 0.226 0.000 1.049 10 V CA 1.793 64.209 62.300 0.194 0.000 1.024 10 V CB -0.361 31.567 31.823 0.174 0.000 0.648 10 V HN 0.362 nan 8.190 nan 0.000 0.447 11 L N -1.408 119.914 121.223 0.165 0.000 2.313 11 L HA -0.058 4.247 4.340 -0.060 0.000 0.214 11 L C 2.569 179.519 176.870 0.134 0.000 1.119 11 L CA 0.730 55.650 54.840 0.134 0.000 0.809 11 L CB -0.704 41.371 42.059 0.027 0.000 0.933 11 L HN 0.386 nan 8.230 nan 0.000 0.449 12 H N -0.816 118.335 119.070 0.134 0.000 2.357 12 H HA -0.130 4.390 4.556 -0.059 0.000 0.301 12 H C 2.310 177.669 175.328 0.053 0.000 1.082 12 H CA 1.651 57.750 56.048 0.084 0.000 1.342 12 H CB -0.171 29.635 29.762 0.074 0.000 1.389 12 H HN 0.116 nan 8.280 nan 0.000 0.511 13 V N 0.431 120.472 119.914 0.212 0.000 2.427 13 V HA -0.170 3.914 4.120 -0.060 0.000 0.248 13 V C 2.210 178.282 176.094 -0.037 0.000 1.051 13 V CA 1.322 63.658 62.300 0.060 0.000 1.048 13 V CB -0.401 31.510 31.823 0.147 0.000 0.666 13 V HN 0.546 nan 8.190 nan 0.000 0.456 14 W N 0.432 121.690 121.300 -0.071 0.000 2.374 14 W HA -0.166 4.461 4.660 -0.056 0.000 0.288 14 W C 2.288 178.730 176.519 -0.128 0.000 1.218 14 W CA 1.610 58.886 57.345 -0.115 0.000 1.245 14 W CB -0.241 29.185 29.460 -0.057 0.000 1.126 14 W HN 0.425 nan 8.180 nan 0.000 0.545 15 A N 0.824 123.665 122.820 0.036 0.000 1.972 15 A HA -0.219 4.065 4.320 -0.060 0.000 0.219 15 A C 1.971 179.452 177.584 -0.171 0.000 1.169 15 A CA 1.618 53.637 52.037 -0.029 0.000 0.635 15 A CB -0.559 18.487 19.000 0.077 0.000 0.810 15 A HN 0.123 nan 8.150 nan 0.000 0.446 16 K N -0.251 119.999 120.400 -0.249 0.000 2.103 16 K HA 0.011 4.295 4.320 -0.060 0.000 0.204 16 K C 1.915 178.222 176.600 -0.489 0.000 1.052 16 K CA 1.106 57.193 56.287 -0.333 0.000 0.945 16 K CB -0.920 31.304 32.500 -0.459 0.000 0.722 16 K HN 0.346 nan 8.250 nan 0.000 0.443 17 V N 2.282 121.715 119.914 -0.802 0.000 2.324 17 V HA -0.230 3.854 4.120 -0.060 0.000 0.250 17 V C 2.032 177.625 176.094 -0.835 0.000 1.060 17 V CA 1.787 63.355 62.300 -1.219 0.000 1.042 17 V CB -0.494 30.337 31.823 -1.654 0.000 0.650 17 V HN 0.385 nan 8.190 nan 0.000 0.450 18 E N -0.101 119.728 120.200 -0.617 0.000 2.409 18 E HA -0.069 4.246 4.350 -0.060 0.000 0.198 18 E C 2.155 178.642 176.600 -0.189 0.000 1.024 18 E CA 0.805 57.001 56.400 -0.340 0.000 0.861 18 E CB -0.185 29.386 29.700 -0.214 0.000 0.788 18 E HN 0.633 nan 8.360 nan 0.000 0.521 19 A N 1.236 123.956 122.820 -0.166 0.000 2.119 19 A HA -0.116 4.168 4.320 -0.060 0.000 0.217 19 A C 0.925 178.495 177.584 -0.023 0.000 1.153 19 A CA 0.940 52.939 52.037 -0.064 0.000 0.692 19 A CB 0.313 19.296 19.000 -0.027 0.000 0.799 19 A HN 0.074 nan 8.150 nan 0.000 0.458 20 D N -1.389 119.001 120.400 -0.016 0.000 2.934 20 D HA 0.252 4.857 4.640 -0.060 0.000 0.249 20 D C 0.675 177.025 176.300 0.084 0.000 1.293 20 D CA -0.203 53.833 54.000 0.060 0.000 0.812 20 D CB 0.211 41.087 40.800 0.127 0.000 1.439 20 D HN -0.117 nan 8.370 nan 0.000 0.555 21 V N 1.239 121.133 119.914 -0.033 0.000 2.343 21 V HA -0.164 3.920 4.120 -0.060 0.000 0.247 21 V C 2.595 178.690 176.094 0.001 0.000 1.051 21 V CA 2.222 64.481 62.300 -0.068 0.000 1.036 21 V CB -0.639 31.142 31.823 -0.070 0.000 0.654 21 V HN 0.527 nan 8.190 nan 0.000 0.451 22 A N 0.544 123.369 122.820 0.008 0.000 1.930 22 A HA -0.035 4.249 4.320 -0.060 0.000 0.217 22 A C 2.410 179.991 177.584 -0.005 0.000 1.175 22 A CA 1.818 53.857 52.037 0.003 0.000 0.627 22 A CB -1.146 17.855 19.000 0.002 0.000 0.815 22 A HN 0.519 nan 8.150 nan 0.000 0.443 23 G N -1.186 107.613 108.800 -0.001 0.000 2.402 23 G HA2 -0.200 3.724 3.960 -0.060 0.000 0.216 23 G HA3 -0.200 3.724 3.960 -0.060 0.000 0.216 23 G C 1.375 176.221 174.900 -0.090 0.000 1.162 23 G CA 1.255 46.321 45.100 -0.057 0.000 0.777 23 G HN 0.672 nan 8.290 nan 0.000 0.539 24 H N 0.174 119.185 119.070 -0.099 0.000 2.353 24 H HA 0.035 4.555 4.556 -0.060 0.000 0.300 24 H C 2.827 178.094 175.328 -0.101 0.000 1.090 24 H CA 1.386 57.368 56.048 -0.110 0.000 1.327 24 H CB -0.357 29.312 29.762 -0.156 0.000 1.383 24 H HN 0.351 nan 8.280 nan 0.000 0.508 25 G N -0.122 108.695 108.800 0.029 0.000 2.418 25 G HA2 -0.299 3.625 3.960 -0.060 0.000 0.217 25 G HA3 -0.299 3.625 3.960 -0.060 0.000 0.217 25 G C 1.596 176.448 174.900 -0.080 0.000 1.158 25 G CA 0.711 45.796 45.100 -0.024 0.000 0.771 25 G HN 0.394 nan 8.290 nan 0.000 0.545 26 Q N -0.093 119.658 119.800 -0.082 0.000 2.050 26 Q HA -0.135 4.169 4.340 -0.060 0.000 0.202 26 Q C 2.108 178.025 176.000 -0.137 0.000 0.980 26 Q CA 1.621 57.353 55.803 -0.118 0.000 0.840 26 Q CB -0.045 28.637 28.738 -0.094 0.000 0.898 26 Q HN 0.331 nan 8.270 nan 0.000 0.424 27 D N 0.118 120.450 120.400 -0.114 0.000 2.144 27 D HA -0.142 4.462 4.640 -0.060 0.000 0.199 27 D C 1.807 178.040 176.300 -0.110 0.000 0.984 27 D CA 0.990 54.924 54.000 -0.110 0.000 0.834 27 D CB -0.123 40.609 40.800 -0.113 0.000 0.955 27 D HN 0.327 nan 8.370 nan 0.000 0.465 28 I N 0.325 120.837 120.570 -0.098 0.000 2.202 28 I HA -0.210 3.924 4.170 -0.060 0.000 0.242 28 I C 2.368 178.359 176.117 -0.210 0.000 1.091 28 I CA 0.648 61.892 61.300 -0.092 0.000 1.368 28 I CB -0.082 37.896 38.000 -0.036 0.000 1.058 28 I HN -0.028 nan 8.210 nan 0.000 0.410 29 L N 0.251 121.284 121.223 -0.316 0.000 2.056 29 L HA -0.203 4.101 4.340 -0.060 0.000 0.207 29 L C 2.511 178.903 176.870 -0.796 0.000 1.078 29 L CA 1.424 55.864 54.840 -0.667 0.000 0.749 29 L CB -0.426 41.224 42.059 -0.682 0.000 0.901 29 L HN 0.218 nan 8.230 nan 0.000 0.433 30 I N -0.319 120.012 120.570 -0.399 0.000 2.226 30 I HA -0.310 3.824 4.170 -0.060 0.000 0.245 30 I C 2.816 178.832 176.117 -0.169 0.000 1.100 30 I CA 1.188 62.358 61.300 -0.216 0.000 1.374 30 I CB -0.277 37.648 38.000 -0.123 0.000 1.057 30 I HN 0.237 nan 8.210 nan 0.000 0.413 31 R N 1.120 121.517 120.500 -0.171 0.000 2.081 31 R HA -0.210 4.094 4.340 -0.060 0.000 0.235 31 R C 2.305 178.537 176.300 -0.114 0.000 1.131 31 R CA 1.431 57.449 56.100 -0.136 0.000 0.960 31 R CB -0.371 29.857 30.300 -0.120 0.000 0.856 31 R HN 0.221 nan 8.270 nan 0.000 0.436 32 L N 0.029 121.160 121.223 -0.152 0.000 2.012 32 L HA -0.127 4.177 4.340 -0.060 0.000 0.210 32 L C 1.761 178.668 176.870 0.063 0.000 1.073 32 L CA 1.807 56.614 54.840 -0.054 0.000 0.748 32 L CB -0.588 41.375 42.059 -0.159 0.000 0.891 32 L HN 0.147 nan 8.230 nan 0.000 0.431 33 F N 0.185 120.116 119.950 -0.031 0.000 2.186 33 F HA -0.113 4.377 4.527 -0.061 0.000 0.299 33 F C 2.409 178.165 175.800 -0.073 0.000 1.090 33 F CA 1.090 59.063 58.000 -0.045 0.000 1.307 33 F CB -1.051 37.900 39.000 -0.081 0.000 1.019 33 F HN 0.135 nan 8.300 nan 0.000 0.489 34 K N 0.042 120.488 120.400 0.077 0.000 2.103 34 K HA -0.078 4.206 4.320 -0.060 0.000 0.204 34 K C 2.251 178.781 176.600 -0.117 0.000 1.052 34 K CA 1.491 57.764 56.287 -0.024 0.000 0.945 34 K CB -0.312 32.156 32.500 -0.055 0.000 0.722 34 K HN 0.287 nan 8.250 nan 0.000 0.443 35 S N 0.148 115.739 115.700 -0.181 0.000 2.414 35 S HA -0.081 4.353 4.470 -0.060 0.000 0.227 35 S C 0.760 174.933 174.600 -0.712 0.000 1.022 35 S CA 0.465 58.408 58.200 -0.429 0.000 0.958 35 S CB -0.107 62.846 63.200 -0.412 0.000 0.797 35 S HN 0.235 nan 8.310 nan 0.000 0.493 36 H N 1.114 120.076 119.070 -0.180 0.000 2.488 36 H HA 0.331 4.856 4.556 -0.052 0.000 0.237 36 H C -2.523 172.753 175.328 -0.086 0.000 1.395 36 H CA -1.652 54.252 56.048 -0.239 0.000 1.491 36 H CB 1.275 30.755 29.762 -0.470 0.000 1.567 36 H HN 0.269 nan 8.280 nan 0.000 0.508 37 P HA -0.178 nan 4.420 nan 0.000 0.221 37 P C 1.734 179.058 177.300 0.041 0.000 1.145 37 P CA 0.974 64.091 63.100 0.028 0.000 0.795 37 P CB 0.410 32.107 31.700 -0.005 0.000 0.775 38 E N 0.133 120.362 120.200 0.049 0.000 2.204 38 E HA -0.182 4.133 4.350 -0.060 0.000 0.195 38 E C 1.418 178.053 176.600 0.058 0.000 0.990 38 E CA 2.071 58.517 56.400 0.077 0.000 0.821 38 E CB -1.655 28.128 29.700 0.137 0.000 0.750 38 E HN 0.325 nan 8.360 nan 0.000 0.477 39 T N -0.330 114.220 114.554 -0.006 0.000 2.867 39 T HA -0.103 4.211 4.350 -0.060 0.000 0.268 39 T C 1.999 176.884 174.700 0.309 0.000 1.057 39 T CA 0.935 63.084 62.100 0.083 0.000 1.136 39 T CB -0.399 68.572 68.868 0.170 0.000 0.874 39 T HN 0.120 nan 8.240 nan 0.000 0.466 40 L N 1.771 123.063 121.223 0.116 0.000 2.131 40 L HA 0.063 4.367 4.340 -0.060 0.000 0.210 40 L C 2.461 179.361 176.870 0.049 0.000 1.092 40 L CA 1.879 56.602 54.840 -0.195 0.000 0.759 40 L CB -0.975 40.806 42.059 -0.462 0.000 0.903 40 L HN 0.271 nan 8.230 nan 0.000 0.435 41 E N -0.585 119.662 120.200 0.078 0.000 2.333 41 E HA -0.183 4.131 4.350 -0.060 0.000 0.198 41 E C 1.785 178.445 176.600 0.100 0.000 1.007 41 E CA 0.852 57.302 56.400 0.083 0.000 0.845 41 E CB -0.028 29.724 29.700 0.086 0.000 0.766 41 E HN 0.290 nan 8.360 nan 0.000 0.507 42 K N -0.382 120.096 120.400 0.130 0.000 2.432 42 K HA -0.013 4.271 4.320 -0.060 0.000 0.196 42 K C -0.319 176.178 176.600 -0.173 0.000 1.038 42 K CA 0.297 56.577 56.287 -0.013 0.000 0.986 42 K CB 0.046 32.522 32.500 -0.040 0.000 0.782 42 K HN 0.141 nan 8.250 nan 0.000 0.485 43 F N 1.640 121.604 119.950 0.024 0.000 2.293 43 F HA 0.145 4.636 4.527 -0.060 0.000 0.370 43 F C 0.999 176.741 175.800 -0.097 0.000 1.090 43 F CA -0.715 57.263 58.000 -0.036 0.000 1.133 43 F CB 1.028 40.081 39.000 0.089 0.000 1.360 43 F HN -0.151 nan 8.300 nan 0.000 0.489 44 D N 1.121 121.529 120.400 0.013 0.000 2.182 44 D HA -0.184 4.420 4.640 -0.060 0.000 0.201 44 D C 2.281 178.552 176.300 -0.048 0.000 0.986 44 D CA 1.109 55.102 54.000 -0.011 0.000 0.847 44 D CB -0.032 40.748 40.800 -0.033 0.000 0.942 44 D HN 0.457 nan 8.370 nan 0.000 0.467 45 R N -0.745 119.641 120.500 -0.190 0.000 2.152 45 R HA -0.109 4.195 4.340 -0.060 0.000 0.232 45 R C 0.914 176.991 176.300 -0.371 0.000 1.117 45 R CA 1.060 56.904 56.100 -0.428 0.000 0.981 45 R CB 0.018 29.777 30.300 -0.902 0.000 0.870 45 R HN 0.131 nan 8.270 nan 0.000 0.451 46 F N -0.628 119.378 119.950 0.094 0.000 2.746 46 F HA 0.193 4.684 4.527 -0.061 0.000 0.320 46 F C 1.222 176.887 175.800 -0.224 0.000 1.097 46 F CA -0.349 57.589 58.000 -0.103 0.000 1.195 46 F CB 0.363 39.212 39.000 -0.252 0.000 1.056 46 F HN -0.049 nan 8.300 nan 0.000 0.562 47 K N 0.844 121.283 120.400 0.065 0.000 2.486 47 K HA -0.095 4.189 4.320 -0.060 0.000 0.194 47 K C 1.437 178.037 176.600 -0.000 0.000 1.033 47 K CA 1.253 57.533 56.287 -0.011 0.000 1.004 47 K CB -0.712 31.805 32.500 0.027 0.000 0.798 47 K HN 0.394 nan 8.250 nan 0.000 0.495 48 H N 0.836 119.911 119.070 0.009 0.000 2.547 48 H HA 0.111 4.631 4.556 -0.059 0.000 0.272 48 H C 0.224 175.558 175.328 0.009 0.000 0.989 48 H CA -0.115 55.938 56.048 0.008 0.000 1.214 48 H CB -0.427 29.343 29.762 0.014 0.000 1.389 48 H HN 0.122 nan 8.280 nan 0.000 0.577 49 L N 1.917 122.871 121.223 -0.448 0.000 2.319 49 L HA 0.156 4.461 4.340 -0.060 0.000 0.280 49 L C 1.067 177.848 176.870 -0.149 0.000 1.099 49 L CA -0.178 54.478 54.840 -0.307 0.000 0.828 49 L CB 1.318 43.179 42.059 -0.330 0.000 1.150 49 L HN 0.086 nan 8.230 nan 0.000 0.442 50 K N 0.730 121.082 120.400 -0.081 0.000 2.325 50 K HA 0.122 4.407 4.320 -0.060 0.000 0.203 50 K C 0.690 177.264 176.600 -0.044 0.000 1.128 50 K CA 0.364 56.620 56.287 -0.053 0.000 0.931 50 K CB 0.477 32.961 32.500 -0.027 0.000 1.125 50 K HN 0.740 nan 8.250 nan 0.000 0.487 51 T N -0.957 113.576 114.554 -0.036 0.000 2.934 51 T HA 0.178 4.492 4.350 -0.060 0.000 0.283 51 T C 1.011 175.694 174.700 -0.029 0.000 1.005 51 T CA -0.691 61.393 62.100 -0.027 0.000 1.041 51 T CB 2.359 71.215 68.868 -0.019 0.000 1.042 51 T HN 0.164 nan 8.240 nan 0.000 0.505 52 E N 0.873 121.058 120.200 -0.026 0.000 2.085 52 E HA -0.163 4.151 4.350 -0.060 0.000 0.194 52 E C 2.270 178.853 176.600 -0.028 0.000 0.994 52 E CA 1.285 57.669 56.400 -0.027 0.000 0.801 52 E CB -0.546 29.136 29.700 -0.030 0.000 0.743 52 E HN 0.823 nan 8.360 nan 0.000 0.453 53 A N 0.899 123.705 122.820 -0.024 0.000 1.933 53 A HA -0.237 4.047 4.320 -0.060 0.000 0.218 53 A C 1.909 179.483 177.584 -0.017 0.000 1.175 53 A CA 1.724 53.749 52.037 -0.020 0.000 0.628 53 A CB -0.486 18.506 19.000 -0.015 0.000 0.814 53 A HN 0.337 nan 8.150 nan 0.000 0.444 54 E N -0.654 119.535 120.200 -0.017 0.000 2.072 54 E HA -0.161 4.154 4.350 -0.060 0.000 0.191 54 E C 2.103 178.687 176.600 -0.028 0.000 0.985 54 E CA 1.424 57.816 56.400 -0.014 0.000 0.801 54 E CB -0.270 29.418 29.700 -0.019 0.000 0.750 54 E HN 0.671 nan 8.360 nan 0.000 0.452 55 M N 0.605 120.179 119.600 -0.044 0.000 2.117 55 M HA -0.183 4.262 4.480 -0.060 0.000 0.262 55 M C 2.118 178.385 176.300 -0.055 0.000 1.065 55 M CA 1.491 56.757 55.300 -0.057 0.000 1.114 55 M CB -0.197 32.381 32.600 -0.037 0.000 1.361 55 M HN -0.065 nan 8.290 nan 0.000 0.408 56 K N 0.184 120.558 120.400 -0.043 0.000 2.211 56 K HA -0.040 4.244 4.320 -0.060 0.000 0.203 56 K C 1.887 178.471 176.600 -0.027 0.000 1.050 56 K CA 1.271 57.532 56.287 -0.042 0.000 0.945 56 K CB -0.133 32.344 32.500 -0.038 0.000 0.732 56 K HN 0.302 nan 8.250 nan 0.000 0.451 57 A N 0.840 123.651 122.820 -0.013 0.000 2.178 57 A HA 0.008 4.293 4.320 -0.060 0.000 0.211 57 A C 1.050 178.645 177.584 0.019 0.000 1.157 57 A CA 0.096 52.135 52.037 0.003 0.000 0.780 57 A CB 0.146 19.152 19.000 0.011 0.000 0.828 57 A HN 0.129 nan 8.150 nan 0.000 0.476 58 S N -0.007 115.705 115.700 0.019 0.000 2.448 58 S HA 0.217 4.652 4.470 -0.060 0.000 0.279 58 S C 0.906 175.537 174.600 0.051 0.000 1.195 58 S CA -0.179 58.055 58.200 0.056 0.000 1.051 58 S CB 0.827 64.064 63.200 0.061 0.000 0.948 58 S HN 0.433 nan 8.310 nan 0.000 0.493 59 E N 3.808 124.051 120.200 0.072 0.000 2.152 59 E HA -0.084 4.230 4.350 -0.060 0.000 0.192 59 E C 1.291 177.955 176.600 0.107 0.000 0.983 59 E CA 1.454 57.896 56.400 0.069 0.000 0.818 59 E CB -0.116 29.621 29.700 0.062 0.000 0.758 59 E HN 0.827 nan 8.360 nan 0.000 0.467 60 D N -0.915 119.584 120.400 0.165 0.000 2.144 60 D HA -0.142 4.462 4.640 -0.060 0.000 0.199 60 D C 1.767 178.266 176.300 0.331 0.000 0.984 60 D CA 0.670 54.823 54.000 0.256 0.000 0.834 60 D CB -0.077 40.905 40.800 0.304 0.000 0.955 60 D HN 0.225 nan 8.370 nan 0.000 0.465 61 L N 0.944 122.268 121.223 0.168 0.000 2.017 61 L HA -0.080 4.225 4.340 -0.060 0.000 0.208 61 L C 2.111 178.939 176.870 -0.070 0.000 1.073 61 L CA 1.816 56.521 54.840 -0.224 0.000 0.745 61 L CB -0.665 41.123 42.059 -0.453 0.000 0.894 61 L HN -0.078 nan 8.230 nan 0.000 0.432 62 K N -0.559 119.832 120.400 -0.014 0.000 2.063 62 K HA -0.234 4.051 4.320 -0.060 0.000 0.208 62 K C 2.198 178.826 176.600 0.046 0.000 1.048 62 K CA 1.708 57.994 56.287 -0.002 0.000 0.928 62 K CB -0.070 32.432 32.500 0.004 0.000 0.713 62 K HN 0.283 nan 8.250 nan 0.000 0.442 63 K N -0.759 119.701 120.400 0.101 0.000 2.057 63 K HA -0.212 4.072 4.320 -0.060 0.000 0.207 63 K C 2.217 178.919 176.600 0.170 0.000 1.049 63 K CA 1.779 58.143 56.287 0.128 0.000 0.931 63 K CB -0.257 32.336 32.500 0.155 0.000 0.714 63 K HN 0.275 nan 8.250 nan 0.000 0.440 64 H N -0.156 119.000 119.070 0.144 0.000 2.423 64 H HA -0.013 4.506 4.556 -0.061 0.000 0.297 64 H C 1.894 177.284 175.328 0.103 0.000 1.075 64 H CA 1.559 57.716 56.048 0.182 0.000 1.342 64 H CB -0.350 29.623 29.762 0.353 0.000 1.395 64 H HN 0.281 nan 8.280 nan 0.000 0.530 65 G N -0.354 108.448 108.800 0.003 0.000 2.442 65 G HA2 -0.224 3.701 3.960 -0.060 0.000 0.219 65 G HA3 -0.224 3.701 3.960 -0.060 0.000 0.219 65 G C 1.799 176.671 174.900 -0.046 0.000 1.141 65 G CA 1.132 46.196 45.100 -0.061 0.000 0.763 65 G HN 0.368 nan 8.290 nan 0.000 0.554 66 V N 0.884 120.789 119.914 -0.014 0.000 2.343 66 V HA -0.180 3.904 4.120 -0.060 0.000 0.247 66 V C 3.132 179.223 176.094 -0.005 0.000 1.051 66 V CA 2.313 64.614 62.300 0.002 0.000 1.036 66 V CB -0.945 30.891 31.823 0.022 0.000 0.654 66 V HN 0.377 nan 8.190 nan 0.000 0.451 67 T N 0.126 114.657 114.554 -0.037 0.000 2.684 67 T HA -0.177 4.137 4.350 -0.060 0.000 0.267 67 T C 1.952 176.613 174.700 -0.064 0.000 1.036 67 T CA 1.759 63.831 62.100 -0.046 0.000 1.148 67 T CB -0.249 68.577 68.868 -0.070 0.000 0.863 67 T HN 0.286 nan 8.240 nan 0.000 0.436 68 V N 1.414 121.241 119.914 -0.145 0.000 2.295 68 V HA -0.102 3.982 4.120 -0.060 0.000 0.246 68 V C 2.495 178.602 176.094 0.022 0.000 1.049 68 V CA 1.508 63.775 62.300 -0.056 0.000 1.024 68 V CB -0.631 31.156 31.823 -0.060 0.000 0.648 68 V HN 0.437 nan 8.190 nan 0.000 0.447 69 L N -0.496 120.759 121.223 0.054 0.000 2.156 69 L HA -0.129 4.175 4.340 -0.060 0.000 0.208 69 L C 2.620 179.616 176.870 0.210 0.000 1.095 69 L CA 1.626 56.571 54.840 0.175 0.000 0.770 69 L CB -0.915 41.225 42.059 0.136 0.000 0.914 69 L HN 0.371 nan 8.230 nan 0.000 0.439 70 T N 0.107 114.730 114.554 0.115 0.000 2.746 70 T HA -0.182 4.132 4.350 -0.060 0.000 0.267 70 T C 2.012 176.757 174.700 0.074 0.000 1.039 70 T CA 1.438 63.601 62.100 0.105 0.000 1.142 70 T CB -0.162 68.746 68.868 0.067 0.000 0.866 70 T HN 0.451 nan 8.240 nan 0.000 0.444 71 A N 1.121 123.970 122.820 0.048 0.000 1.898 71 A HA 0.024 4.308 4.320 -0.060 0.000 0.216 71 A C 2.231 179.793 177.584 -0.036 0.000 1.181 71 A CA 1.176 53.228 52.037 0.024 0.000 0.620 71 A CB -0.797 18.230 19.000 0.045 0.000 0.819 71 A HN 0.397 nan 8.150 nan 0.000 0.442 72 L N 0.212 121.390 121.223 -0.074 0.000 2.046 72 L HA -0.020 4.284 4.340 -0.060 0.000 0.208 72 L C 2.378 179.012 176.870 -0.394 0.000 1.077 72 L CA 2.240 56.923 54.840 -0.262 0.000 0.747 72 L CB -1.035 40.849 42.059 -0.292 0.000 0.896 72 L HN 0.307 nan 8.230 nan 0.000 0.432 73 G N -1.169 107.484 108.800 -0.245 0.000 2.418 73 G HA2 -0.245 3.679 3.960 -0.060 0.000 0.217 73 G HA3 -0.245 3.679 3.960 -0.060 0.000 0.217 73 G C 1.607 176.370 174.900 -0.228 0.000 1.158 73 G CA 0.748 45.630 45.100 -0.364 0.000 0.771 73 G HN 0.619 nan 8.290 nan 0.000 0.545 74 A N 0.570 123.334 122.820 -0.093 0.000 1.933 74 A HA 0.062 4.346 4.320 -0.060 0.000 0.218 74 A C 2.384 179.918 177.584 -0.084 0.000 1.175 74 A CA 1.226 53.227 52.037 -0.060 0.000 0.628 74 A CB -0.306 18.686 19.000 -0.012 0.000 0.814 74 A HN 0.389 nan 8.150 nan 0.000 0.444 75 I N -0.443 120.062 120.570 -0.109 0.000 2.202 75 I HA -0.234 3.901 4.170 -0.060 0.000 0.242 75 I C 2.342 178.403 176.117 -0.093 0.000 1.091 75 I CA 1.045 62.306 61.300 -0.065 0.000 1.368 75 I CB -0.287 37.665 38.000 -0.080 0.000 1.058 75 I HN 0.279 nan 8.210 nan 0.000 0.410 76 L N 0.415 121.498 121.223 -0.234 0.000 2.079 76 L HA -0.225 4.079 4.340 -0.060 0.000 0.210 76 L C 2.310 179.029 176.870 -0.252 0.000 1.081 76 L CA 1.491 56.202 54.840 -0.214 0.000 0.752 76 L CB -0.569 41.229 42.059 -0.435 0.000 0.896 76 L HN 0.192 nan 8.230 nan 0.000 0.433 77 K N -0.286 119.974 120.400 -0.233 0.000 2.442 77 K HA -0.089 4.196 4.320 -0.060 0.000 0.198 77 K C 1.703 178.169 176.600 -0.224 0.000 1.042 77 K CA 0.486 56.655 56.287 -0.197 0.000 0.958 77 K CB 0.112 32.542 32.500 -0.116 0.000 0.766 77 K HN 0.124 nan 8.250 nan 0.000 0.474 78 K N 0.824 121.098 120.400 -0.210 0.000 2.418 78 K HA 0.015 4.299 4.320 -0.060 0.000 0.195 78 K C 0.022 176.407 176.600 -0.358 0.000 1.035 78 K CA 0.353 56.532 56.287 -0.180 0.000 1.003 78 K CB 0.164 32.635 32.500 -0.049 0.000 0.793 78 K HN 0.083 nan 8.250 nan 0.000 0.494 79 K N -0.049 119.891 120.400 -0.766 0.000 3.148 79 K HA -0.244 4.040 4.320 -0.060 0.000 0.267 79 K C 0.659 176.664 176.600 -0.991 0.000 0.996 79 K CA 0.319 55.612 56.287 -1.658 0.000 0.737 79 K CB -1.938 29.704 32.500 -1.429 0.000 1.308 79 K HN 0.517 nan 8.250 nan 0.000 0.470 80 G N -0.354 108.104 108.800 -0.570 0.000 2.258 80 G HA2 -0.311 3.613 3.960 -0.060 0.000 0.233 80 G HA3 -0.311 3.613 3.960 -0.060 0.000 0.233 80 G C -0.047 174.290 174.900 -0.938 0.000 1.006 80 G CA 0.409 45.164 45.100 -0.576 0.000 0.620 80 G HN 0.592 nan 8.290 nan 0.000 0.511 81 H N 1.115 119.951 119.070 -0.390 0.000 2.553 81 H HA 0.445 4.968 4.556 -0.055 0.000 0.222 81 H C 1.292 176.532 175.328 -0.147 0.000 1.779 81 H CA 0.355 56.250 56.048 -0.255 0.000 1.241 81 H CB -0.464 29.195 29.762 -0.171 0.000 1.647 81 H HN 0.773 nan 8.280 nan 0.000 0.523 82 H N -1.077 117.998 119.070 0.009 0.000 2.528 82 H HA 0.162 4.681 4.556 -0.063 0.000 0.282 82 H C 0.357 175.699 175.328 0.023 0.000 1.097 82 H CA -0.192 55.862 56.048 0.010 0.000 1.121 82 H CB 0.513 30.278 29.762 0.005 0.000 1.590 82 H HN 0.284 nan 8.280 nan 0.000 0.553 83 E N 2.256 122.584 120.200 0.212 0.000 2.070 83 E HA -0.164 4.150 4.350 -0.060 0.000 0.197 83 E C 2.429 179.091 176.600 0.104 0.000 1.004 83 E CA 1.702 58.196 56.400 0.156 0.000 0.805 83 E CB -0.179 29.578 29.700 0.094 0.000 0.744 83 E HN 0.613 nan 8.360 nan 0.000 0.451 84 A N 0.647 123.518 122.820 0.085 0.000 1.969 84 A HA -0.170 4.114 4.320 -0.060 0.000 0.218 84 A C 1.845 179.464 177.584 0.058 0.000 1.169 84 A CA 1.552 53.624 52.037 0.059 0.000 0.635 84 A CB -0.315 18.712 19.000 0.045 0.000 0.810 84 A HN 0.139 nan 8.150 nan 0.000 0.445 85 E N -0.660 119.582 120.200 0.069 0.000 2.122 85 E HA 0.059 4.373 4.350 -0.060 0.000 0.190 85 E C 1.865 178.492 176.600 0.045 0.000 0.977 85 E CA 0.618 57.052 56.400 0.056 0.000 0.820 85 E CB -0.166 29.567 29.700 0.055 0.000 0.770 85 E HN 0.576 nan 8.360 nan 0.000 0.462 86 L N 0.692 121.934 121.223 0.033 0.000 2.162 86 L HA -0.019 4.286 4.340 -0.060 0.000 0.205 86 L C 2.266 179.136 176.870 -0.000 0.000 1.086 86 L CA 1.041 55.867 54.840 -0.023 0.000 0.778 86 L CB -0.059 41.921 42.059 -0.132 0.000 0.928 86 L HN -0.003 nan 8.230 nan 0.000 0.446 87 K N 0.249 120.666 120.400 0.028 0.000 2.020 87 K HA -0.186 4.098 4.320 -0.060 0.000 0.212 87 K C -0.630 175.993 176.600 0.037 0.000 1.050 87 K CA 1.976 58.283 56.287 0.032 0.000 0.929 87 K CB -1.115 31.407 32.500 0.037 0.000 0.714 87 K HN 0.270 nan 8.250 nan 0.000 0.443 88 P HA -0.137 nan 4.420 nan 0.000 0.217 88 P C 1.453 178.804 177.300 0.085 0.000 1.150 88 P CA 0.815 63.948 63.100 0.054 0.000 0.832 88 P CB -0.037 31.696 31.700 0.056 0.000 0.787 89 L N -0.162 121.117 121.223 0.092 0.000 2.027 89 L HA -0.071 4.233 4.340 -0.060 0.000 0.206 89 L C 2.303 179.264 176.870 0.152 0.000 1.074 89 L CA 2.025 56.947 54.840 0.137 0.000 0.745 89 L CB -1.488 40.603 42.059 0.052 0.000 0.898 89 L HN -0.114 nan 8.230 nan 0.000 0.433 90 A N -1.103 121.764 122.820 0.077 0.000 1.902 90 A HA -0.271 4.014 4.320 -0.060 0.000 0.217 90 A C 2.191 179.828 177.584 0.088 0.000 1.181 90 A CA 1.930 54.048 52.037 0.136 0.000 0.623 90 A CB -0.625 18.435 19.000 0.101 0.000 0.818 90 A HN 0.660 nan 8.150 nan 0.000 0.443 91 Q N -0.001 119.819 119.800 0.034 0.000 2.084 91 Q HA -0.161 4.143 4.340 -0.060 0.000 0.202 91 Q C 2.535 178.478 176.000 -0.095 0.000 0.978 91 Q CA 2.025 57.805 55.803 -0.039 0.000 0.844 91 Q CB -0.301 28.426 28.738 -0.018 0.000 0.898 91 Q HN 0.872 nan 8.270 nan 0.000 0.426 92 S N -0.118 115.566 115.700 -0.026 0.000 2.368 92 S HA -0.180 4.254 4.470 -0.060 0.000 0.224 92 S C 1.595 176.023 174.600 -0.287 0.000 1.029 92 S CA 1.254 59.351 58.200 -0.172 0.000 0.988 92 S CB -0.452 62.701 63.200 -0.079 0.000 0.838 92 S HN 0.400 nan 8.310 nan 0.000 0.462 93 H N 1.837 120.869 119.070 -0.062 0.000 2.428 93 H HA 0.374 4.895 4.556 -0.059 0.000 0.296 93 H C 2.445 177.639 175.328 -0.224 0.000 1.062 93 H CA 1.226 57.294 56.048 0.034 0.000 1.350 93 H CB -0.542 29.339 29.762 0.198 0.000 1.403 93 H HN 0.586 nan 8.280 nan 0.000 0.533 94 A N -0.149 122.411 122.820 -0.433 0.000 1.874 94 A HA -0.120 4.164 4.320 -0.060 0.000 0.214 94 A C 2.396 179.309 177.584 -1.119 0.000 1.189 94 A CA 1.948 53.312 52.037 -1.122 0.000 0.615 94 A CB -0.707 17.467 19.000 -1.377 0.000 0.830 94 A HN 0.545 nan 8.150 nan 0.000 0.443 95 T N -3.729 110.432 114.554 -0.654 0.000 3.037 95 T HA 0.174 4.488 4.350 -0.060 0.000 0.252 95 T C 1.695 176.213 174.700 -0.304 0.000 1.073 95 T CA 1.169 63.015 62.100 -0.423 0.000 1.091 95 T CB 0.152 68.919 68.868 -0.168 0.000 0.935 95 T HN 0.402 nan 8.240 nan 0.000 0.488 96 K N -0.386 119.784 120.400 -0.384 0.000 2.225 96 K HA 0.107 4.391 4.320 -0.060 0.000 0.204 96 K C 2.087 178.480 176.600 -0.344 0.000 1.047 96 K CA 0.156 56.213 56.287 -0.383 0.000 0.970 96 K CB 0.211 32.393 32.500 -0.530 0.000 0.939 96 K HN 0.276 nan 8.250 nan 0.000 0.472 97 H N 1.186 120.106 119.070 -0.250 0.000 2.535 97 H HA 0.162 4.680 4.556 -0.062 0.000 0.273 97 H C -0.110 175.086 175.328 -0.219 0.000 0.983 97 H CA 0.529 56.419 56.048 -0.263 0.000 1.238 97 H CB 0.252 29.777 29.762 -0.394 0.000 1.412 97 H HN 0.140 nan 8.280 nan 0.000 0.562 98 K N 0.777 121.073 120.400 -0.173 0.000 3.393 98 K HA -0.126 4.158 4.320 -0.060 0.000 0.272 98 K C -0.849 175.682 176.600 -0.115 0.000 1.004 98 K CA 0.138 56.304 56.287 -0.201 0.000 0.764 98 K CB -1.156 31.275 32.500 -0.116 0.000 1.373 98 K HN 0.152 nan 8.250 nan 0.000 0.458 99 I N 1.765 122.297 120.570 -0.062 0.000 2.315 99 I HA 0.238 4.372 4.170 -0.060 0.000 0.291 99 I C -1.614 174.502 176.117 -0.001 0.000 1.006 99 I CA -2.722 58.583 61.300 0.008 0.000 1.265 99 I CB 0.435 38.560 38.000 0.209 0.000 1.387 99 I HN 0.007 nan 8.210 nan 0.000 0.475 100 P HA 0.231 nan 4.420 nan 0.000 0.274 100 P C 1.213 178.416 177.300 -0.163 0.000 1.231 100 P CA -0.445 62.551 63.100 -0.173 0.000 0.790 100 P CB 1.326 32.792 31.700 -0.390 0.000 0.951 101 I N 0.940 121.412 120.570 -0.163 0.000 2.335 101 I HA -0.226 3.908 4.170 -0.060 0.000 0.251 101 I C 2.074 178.053 176.117 -0.230 0.000 1.129 101 I CA 1.743 62.876 61.300 -0.278 0.000 1.402 101 I CB -1.210 36.602 38.000 -0.314 0.000 1.069 101 I HN 0.468 nan 8.210 nan 0.000 0.424 102 K N 0.786 121.039 120.400 -0.245 0.000 2.152 102 K HA -0.210 4.075 4.320 -0.060 0.000 0.206 102 K C 2.013 178.274 176.600 -0.565 0.000 1.048 102 K CA 1.483 57.544 56.287 -0.376 0.000 0.933 102 K CB -0.283 32.016 32.500 -0.334 0.000 0.721 102 K HN 0.173 nan 8.250 nan 0.000 0.447 103 Y N 0.380 120.409 120.300 -0.453 0.000 2.439 103 Y HA -0.005 4.508 4.550 -0.061 0.000 0.292 103 Y C 1.746 177.580 175.900 -0.110 0.000 1.130 103 Y CA 0.448 58.378 58.100 -0.282 0.000 1.254 103 Y CB -0.411 38.070 38.460 0.035 0.000 1.000 103 Y HN 0.008 nan 8.280 nan 0.000 0.554 104 L N -0.366 120.879 121.223 0.037 0.000 2.141 104 L HA -0.168 4.136 4.340 -0.060 0.000 0.209 104 L C 2.440 179.339 176.870 0.049 0.000 1.094 104 L CA 1.371 56.250 54.840 0.066 0.000 0.763 104 L CB -0.417 41.629 42.059 -0.022 0.000 0.908 104 L HN 0.173 nan 8.230 nan 0.000 0.437 105 E N 0.428 120.587 120.200 -0.069 0.000 2.051 105 E HA -0.230 4.084 4.350 -0.060 0.000 0.192 105 E C 2.211 178.870 176.600 0.099 0.000 0.991 105 E CA 1.440 57.824 56.400 -0.027 0.000 0.799 105 E CB 0.002 29.637 29.700 -0.109 0.000 0.748 105 E HN 0.308 nan 8.360 nan 0.000 0.449 106 F N 0.931 120.862 119.950 -0.031 0.000 2.134 106 F HA -0.141 4.367 4.527 -0.032 0.000 0.299 106 F C 2.405 178.203 175.800 -0.003 0.000 1.097 106 F CA 0.717 58.638 58.000 -0.132 0.000 1.264 106 F CB -0.856 37.884 39.000 -0.432 0.000 1.001 106 F HN 0.125 nan 8.300 nan 0.000 0.479 107 I N -0.857 119.851 120.570 0.230 0.000 2.394 107 I HA -0.261 3.873 4.170 -0.060 0.000 0.251 107 I C 2.271 178.471 176.117 0.140 0.000 1.136 107 I CA 0.903 62.303 61.300 0.167 0.000 1.425 107 I CB -0.214 37.887 38.000 0.167 0.000 1.079 107 I HN 0.003 nan 8.210 nan 0.000 0.425 108 S N 0.716 116.502 115.700 0.144 0.000 2.370 108 S HA -0.187 4.248 4.470 -0.060 0.000 0.226 108 S C 1.809 176.494 174.600 0.141 0.000 1.033 108 S CA 1.285 59.560 58.200 0.125 0.000 1.011 108 S CB -0.268 63.006 63.200 0.124 0.000 0.852 108 S HN 0.473 nan 8.310 nan 0.000 0.457 109 E N 1.546 121.844 120.200 0.163 0.000 2.077 109 E HA -0.056 4.258 4.350 -0.060 0.000 0.193 109 E C 2.354 179.055 176.600 0.168 0.000 0.989 109 E CA 1.100 57.603 56.400 0.171 0.000 0.800 109 E CB -0.571 29.244 29.700 0.191 0.000 0.746 109 E HN 0.499 nan 8.360 nan 0.000 0.452 110 A N 1.160 124.067 122.820 0.145 0.000 1.902 110 A HA -0.151 4.134 4.320 -0.060 0.000 0.217 110 A C 2.354 180.014 177.584 0.125 0.000 1.181 110 A CA 1.137 53.239 52.037 0.109 0.000 0.623 110 A CB -0.656 18.379 19.000 0.058 0.000 0.818 110 A HN 0.175 nan 8.150 nan 0.000 0.443 111 I N -0.031 120.609 120.570 0.117 0.000 2.179 111 I HA -0.258 3.877 4.170 -0.060 0.000 0.242 111 I C 2.280 178.468 176.117 0.119 0.000 1.088 111 I CA 1.126 62.494 61.300 0.113 0.000 1.357 111 I CB -0.287 37.783 38.000 0.116 0.000 1.051 111 I HN 0.283 nan 8.210 nan 0.000 0.409 112 I N 0.061 120.732 120.570 0.168 0.000 2.226 112 I HA -0.346 3.789 4.170 -0.060 0.000 0.245 112 I C 2.652 178.902 176.117 0.222 0.000 1.100 112 I CA 1.736 63.176 61.300 0.234 0.000 1.374 112 I CB -1.242 36.923 38.000 0.276 0.000 1.057 112 I HN 0.450 nan 8.210 nan 0.000 0.413 113 H N 1.056 120.198 119.070 0.120 0.000 2.353 113 H HA -0.102 4.418 4.556 -0.061 0.000 0.300 113 H C 2.285 177.664 175.328 0.086 0.000 1.090 113 H CA 1.745 57.855 56.048 0.104 0.000 1.327 113 H CB 0.197 29.993 29.762 0.055 0.000 1.383 113 H HN 0.084 nan 8.280 nan 0.000 0.508 114 V N 1.010 121.024 119.914 0.168 0.000 2.407 114 V HA -0.234 3.850 4.120 -0.060 0.000 0.248 114 V C 2.830 178.897 176.094 -0.044 0.000 1.055 114 V CA 1.221 63.558 62.300 0.062 0.000 1.049 114 V CB -0.566 31.292 31.823 0.058 0.000 0.662 114 V HN 0.205 nan 8.190 nan 0.000 0.455 115 L N -0.485 120.681 121.223 -0.095 0.000 2.083 115 L HA -0.169 4.135 4.340 -0.060 0.000 0.209 115 L C 2.427 179.144 176.870 -0.255 0.000 1.083 115 L CA 2.137 56.810 54.840 -0.279 0.000 0.752 115 L CB -0.952 40.681 42.059 -0.710 0.000 0.899 115 L HN 0.473 nan 8.230 nan 0.000 0.433 116 H N -1.380 117.589 119.070 -0.168 0.000 2.357 116 H HA -0.108 4.413 4.556 -0.059 0.000 0.301 116 H C 2.343 177.620 175.328 -0.086 0.000 1.082 116 H CA 1.770 57.861 56.048 0.071 0.000 1.342 116 H CB 0.178 30.000 29.762 0.101 0.000 1.389 116 H HN 0.215 nan 8.280 nan 0.000 0.511 117 S N -0.072 115.552 115.700 -0.127 0.000 2.370 117 S HA -0.110 4.324 4.470 -0.060 0.000 0.226 117 S C 1.981 176.431 174.600 -0.250 0.000 1.033 117 S CA 1.496 59.590 58.200 -0.177 0.000 1.011 117 S CB -0.063 63.055 63.200 -0.137 0.000 0.852 117 S HN 0.473 nan 8.310 nan 0.000 0.457 118 R N -0.364 119.933 120.500 -0.338 0.000 2.237 118 R HA 0.151 4.455 4.340 -0.060 0.000 0.195 118 R C 0.090 175.895 176.300 -0.826 0.000 0.956 118 R CA 0.537 56.286 56.100 -0.585 0.000 1.029 118 R CB 0.235 30.102 30.300 -0.721 0.000 0.972 118 R HN 0.415 nan 8.270 nan 0.000 0.493 119 H N -0.170 118.837 119.070 -0.104 0.000 2.624 119 H HA 0.185 4.705 4.556 -0.060 0.000 0.233 119 H C -1.985 173.323 175.328 -0.032 0.000 1.376 119 H CA -1.668 54.347 56.048 -0.056 0.000 1.137 119 H CB 1.016 30.757 29.762 -0.035 0.000 1.867 119 H HN 0.044 nan 8.280 nan 0.000 0.547 120 P HA -0.121 nan 4.420 nan 0.000 0.219 120 P C 1.758 179.063 177.300 0.009 0.000 1.146 120 P CA 1.225 64.265 63.100 -0.101 0.000 0.808 120 P CB 0.038 31.625 31.700 -0.189 0.000 0.779 121 G N -0.404 108.416 108.800 0.033 0.000 2.464 121 G HA2 -0.127 3.797 3.960 -0.060 0.000 0.217 121 G HA3 -0.127 3.797 3.960 -0.060 0.000 0.217 121 G C 1.157 176.100 174.900 0.071 0.000 1.138 121 G CA 0.462 45.585 45.100 0.037 0.000 0.793 121 G HN 0.218 nan 8.290 nan 0.000 0.539 122 D N -1.016 119.460 120.400 0.126 0.000 2.395 122 D HA 0.136 4.740 4.640 -0.060 0.000 0.213 122 D C -0.515 175.941 176.300 0.260 0.000 1.110 122 D CA -0.260 53.825 54.000 0.142 0.000 0.835 122 D CB 0.598 41.461 40.800 0.105 0.000 0.965 122 D HN 0.233 nan 8.370 nan 0.000 0.505 123 F N 1.402 121.381 119.950 0.048 0.000 2.623 123 F HA 0.359 4.848 4.527 -0.063 0.000 0.361 123 F C 0.787 176.632 175.800 0.076 0.000 1.469 123 F CA -0.753 57.290 58.000 0.070 0.000 1.126 123 F CB 0.489 39.548 39.000 0.098 0.000 1.221 123 F HN -0.250 nan 8.300 nan 0.000 0.536 124 G N 0.448 109.233 108.800 -0.025 0.000 2.683 124 G HA2 0.328 4.252 3.960 -0.060 0.000 0.260 124 G HA3 0.328 4.252 3.960 -0.060 0.000 0.260 124 G C 1.081 175.869 174.900 -0.187 0.000 1.238 124 G CA 0.017 45.078 45.100 -0.066 0.000 0.934 124 G HN 0.529 nan 8.290 nan 0.000 0.534 125 A N -0.137 122.615 122.820 -0.115 0.000 1.940 125 A HA -0.111 4.174 4.320 -0.060 0.000 0.219 125 A C 2.059 179.548 177.584 -0.157 0.000 1.176 125 A CA 2.332 54.287 52.037 -0.136 0.000 0.631 125 A CB -0.525 18.431 19.000 -0.073 0.000 0.814 125 A HN 0.702 nan 8.150 nan 0.000 0.446 126 D N 0.515 120.845 120.400 -0.117 0.000 2.144 126 D HA -0.035 4.570 4.640 -0.060 0.000 0.200 126 D C 1.817 178.040 176.300 -0.129 0.000 0.978 126 D CA 1.490 55.431 54.000 -0.098 0.000 0.833 126 D CB -0.825 39.942 40.800 -0.056 0.000 0.961 126 D HN 0.398 nan 8.370 nan 0.000 0.470 127 A N 0.396 123.112 122.820 -0.173 0.000 1.968 127 A HA -0.188 4.096 4.320 -0.060 0.000 0.217 127 A C 2.281 179.629 177.584 -0.392 0.000 1.169 127 A CA 1.574 53.501 52.037 -0.184 0.000 0.638 127 A CB -0.800 18.141 19.000 -0.097 0.000 0.812 127 A HN 0.326 nan 8.150 nan 0.000 0.446 128 Q N -0.443 118.931 119.800 -0.711 0.000 2.084 128 Q HA -0.116 4.188 4.340 -0.060 0.000 0.202 128 Q C 2.042 177.918 176.000 -0.208 0.000 0.978 128 Q CA 1.649 57.075 55.803 -0.628 0.000 0.844 128 Q CB -0.523 27.898 28.738 -0.528 0.000 0.898 128 Q HN 0.565 nan 8.270 nan 0.000 0.426 129 G N 0.267 108.964 108.800 -0.170 0.000 2.418 129 G HA2 -0.267 3.657 3.960 -0.060 0.000 0.217 129 G HA3 -0.267 3.657 3.960 -0.060 0.000 0.217 129 G C 1.441 176.284 174.900 -0.095 0.000 1.158 129 G CA 0.916 45.954 45.100 -0.102 0.000 0.771 129 G HN 0.502 nan 8.290 nan 0.000 0.545 130 A N 0.183 122.939 122.820 -0.105 0.000 1.898 130 A HA 0.037 4.321 4.320 -0.060 0.000 0.216 130 A C 2.325 179.850 177.584 -0.098 0.000 1.181 130 A CA 2.208 54.170 52.037 -0.125 0.000 0.620 130 A CB -0.367 18.567 19.000 -0.110 0.000 0.819 130 A HN 0.379 nan 8.150 nan 0.000 0.442 131 M N 0.512 120.117 119.600 0.009 0.000 2.117 131 M HA -0.111 4.333 4.480 -0.060 0.000 0.262 131 M C 1.529 177.860 176.300 0.052 0.000 1.065 131 M CA 1.641 56.998 55.300 0.096 0.000 1.114 131 M CB -0.717 32.083 32.600 0.334 0.000 1.361 131 M HN 0.406 nan 8.290 nan 0.000 0.408 132 N N 0.370 119.094 118.700 0.039 0.000 2.104 132 N HA -0.172 4.532 4.740 -0.060 0.000 0.190 132 N C 1.620 177.123 175.510 -0.012 0.000 1.024 132 N CA 1.551 54.618 53.050 0.028 0.000 0.853 132 N CB -0.315 38.180 38.487 0.013 0.000 1.008 132 N HN 0.495 nan 8.380 nan 0.000 0.424 133 K N 0.729 121.090 120.400 -0.065 0.000 2.097 133 K HA 0.022 4.306 4.320 -0.060 0.000 0.206 133 K C 2.098 178.627 176.600 -0.119 0.000 1.049 133 K CA 1.113 57.338 56.287 -0.103 0.000 0.933 133 K CB -0.088 32.313 32.500 -0.165 0.000 0.717 133 K HN 0.120 nan 8.250 nan 0.000 0.442 134 A N 1.344 124.067 122.820 -0.162 0.000 1.902 134 A HA -0.115 4.169 4.320 -0.060 0.000 0.217 134 A C 2.088 179.692 177.584 0.034 0.000 1.181 134 A CA 1.231 53.194 52.037 -0.123 0.000 0.623 134 A CB -0.556 18.363 19.000 -0.135 0.000 0.818 134 A HN 0.151 nan 8.150 nan 0.000 0.443 135 L N -0.852 120.389 121.223 0.030 0.000 2.156 135 L HA -0.129 4.175 4.340 -0.060 0.000 0.208 135 L C 2.518 179.476 176.870 0.147 0.000 1.095 135 L CA 1.097 55.989 54.840 0.086 0.000 0.770 135 L CB -0.515 41.580 42.059 0.059 0.000 0.914 135 L HN 0.451 nan 8.230 nan 0.000 0.439 136 E N 0.151 120.396 120.200 0.075 0.000 2.077 136 E HA -0.257 4.057 4.350 -0.060 0.000 0.193 136 E C 2.125 178.763 176.600 0.063 0.000 0.989 136 E CA 1.123 57.554 56.400 0.052 0.000 0.800 136 E CB -0.128 29.581 29.700 0.015 0.000 0.746 136 E HN 0.256 nan 8.360 nan 0.000 0.452 137 L N 0.750 122.025 121.223 0.086 0.000 2.017 137 L HA -0.176 4.128 4.340 -0.060 0.000 0.208 137 L C 2.145 179.120 176.870 0.175 0.000 1.073 137 L CA 1.554 56.471 54.840 0.129 0.000 0.745 137 L CB -0.663 41.497 42.059 0.169 0.000 0.894 137 L HN 0.078 nan 8.230 nan 0.000 0.432 138 F N 0.568 120.533 119.950 0.024 0.000 2.065 138 F HA -0.263 4.235 4.527 -0.049 0.000 0.298 138 F C 2.560 178.301 175.800 -0.099 0.000 1.112 138 F CA 1.985 59.937 58.000 -0.080 0.000 1.212 138 F CB -0.370 38.573 39.000 -0.095 0.000 0.975 138 F HN 0.031 nan 8.300 nan 0.000 0.476 139 R N 0.345 120.784 120.500 -0.101 0.000 2.081 139 R HA -0.178 4.127 4.340 -0.060 0.000 0.235 139 R C 2.420 178.590 176.300 -0.217 0.000 1.131 139 R CA 1.618 57.574 56.100 -0.241 0.000 0.960 139 R CB -0.582 29.667 30.300 -0.085 0.000 0.856 139 R HN 0.347 nan 8.270 nan 0.000 0.436 140 K N 0.926 121.264 120.400 -0.105 0.000 2.057 140 K HA -0.181 4.104 4.320 -0.060 0.000 0.207 140 K C 1.144 177.692 176.600 -0.085 0.000 1.049 140 K CA 1.959 58.201 56.287 -0.075 0.000 0.931 140 K CB 0.040 32.527 32.500 -0.020 0.000 0.714 140 K HN 0.014 nan 8.250 nan 0.000 0.440 141 D N 0.765 121.118 120.400 -0.079 0.000 2.149 141 D HA -0.084 4.520 4.640 -0.060 0.000 0.201 141 D C 1.963 178.181 176.300 -0.137 0.000 0.972 141 D CA 0.643 54.612 54.000 -0.052 0.000 0.835 141 D CB 0.013 40.855 40.800 0.071 0.000 0.966 141 D HN 0.196 nan 8.370 nan 0.000 0.476 142 I N 1.199 121.590 120.570 -0.298 0.000 2.226 142 I HA -0.207 3.927 4.170 -0.060 0.000 0.245 142 I C 2.369 178.327 176.117 -0.264 0.000 1.100 142 I CA 0.760 61.861 61.300 -0.332 0.000 1.374 142 I CB -0.937 36.700 38.000 -0.604 0.000 1.057 142 I HN -0.098 nan 8.210 nan 0.000 0.413 143 A N 0.874 123.517 122.820 -0.296 0.000 1.933 143 A HA -0.137 4.148 4.320 -0.060 0.000 0.218 143 A C 2.562 180.121 177.584 -0.041 0.000 1.175 143 A CA 1.883 53.790 52.037 -0.217 0.000 0.628 143 A CB -0.654 18.237 19.000 -0.182 0.000 0.814 143 A HN 0.435 nan 8.150 nan 0.000 0.444 144 A N -0.319 122.481 122.820 -0.032 0.000 1.933 144 A HA -0.132 4.152 4.320 -0.060 0.000 0.218 144 A C 2.070 179.686 177.584 0.053 0.000 1.175 144 A CA 2.279 54.323 52.037 0.013 0.000 0.628 144 A CB -0.352 18.651 19.000 0.005 0.000 0.814 144 A HN 0.431 nan 8.150 nan 0.000 0.444 145 K N -1.099 119.342 120.400 0.068 0.000 2.057 145 K HA -0.102 4.182 4.320 -0.060 0.000 0.206 145 K C 1.646 178.356 176.600 0.182 0.000 1.050 145 K CA 1.391 57.740 56.287 0.104 0.000 0.935 145 K CB -0.666 31.888 32.500 0.090 0.000 0.715 145 K HN 0.428 nan 8.250 nan 0.000 0.439 146 Y N 1.286 121.585 120.300 -0.001 0.000 2.151 146 Y HA -0.204 4.332 4.550 -0.024 0.000 0.284 146 Y C 2.276 178.215 175.900 0.065 0.000 1.166 146 Y CA 1.764 59.894 58.100 0.050 0.000 1.163 146 Y CB -0.497 37.978 38.460 0.026 0.000 0.974 146 Y HN 0.145 nan 8.280 nan 0.000 0.511 147 K N 0.466 120.978 120.400 0.188 0.000 2.057 147 K HA -0.244 4.040 4.320 -0.060 0.000 0.207 147 K C 2.173 178.809 176.600 0.059 0.000 1.049 147 K CA 1.684 58.029 56.287 0.096 0.000 0.931 147 K CB -0.210 32.324 32.500 0.057 0.000 0.714 147 K HN 0.404 nan 8.250 nan 0.000 0.440 148 E N 0.592 120.827 120.200 0.059 0.000 2.058 148 E HA -0.203 4.112 4.350 -0.060 0.000 0.194 148 E C 1.770 178.384 176.600 0.024 0.000 0.997 148 E CA 1.285 57.706 56.400 0.035 0.000 0.801 148 E CB -0.034 29.688 29.700 0.037 0.000 0.746 148 E HN 0.372 nan 8.360 nan 0.000 0.450 149 L N -0.742 120.509 121.223 0.046 0.000 2.554 149 L HA 0.153 4.457 4.340 -0.060 0.000 0.226 149 L C 1.312 178.156 176.870 -0.043 0.000 1.137 149 L CA 0.470 55.331 54.840 0.036 0.000 0.863 149 L CB 0.268 42.392 42.059 0.109 0.000 0.985 149 L HN 0.465 nan 8.230 nan 0.000 0.451 150 G N -1.067 107.698 108.800 -0.058 0.000 2.130 150 G HA2 -0.311 3.613 3.960 -0.060 0.000 0.216 150 G HA3 -0.311 3.613 3.960 -0.060 0.000 0.216 150 G C 0.072 174.781 174.900 -0.318 0.000 0.999 150 G CA -0.293 44.697 45.100 -0.184 0.000 0.686 150 G HN 0.321 nan 8.290 nan 0.000 0.515 151 Y N -0.539 119.732 120.300 -0.049 0.000 2.557 151 Y HA 0.317 4.826 4.550 -0.069 0.000 0.247 151 Y C 2.191 178.145 175.900 0.090 0.000 1.164 151 Y CA 0.669 58.740 58.100 -0.050 0.000 1.218 151 Y CB 0.566 38.865 38.460 -0.267 0.000 1.210 151 Y HN 0.429 nan 8.280 nan 0.000 0.529 152 Q N 0.478 120.404 119.800 0.211 0.000 2.187 152 Q HA 0.251 4.555 4.340 -0.060 0.000 0.199 152 Q C 0.967 177.025 176.000 0.097 0.000 0.957 152 Q CA 1.053 56.964 55.803 0.179 0.000 0.857 152 Q CB 0.204 29.006 28.738 0.107 0.000 0.929 152 Q HN 0.493 nan 8.270 nan 0.000 0.453 153 G N 0.000 108.834 108.800 0.057 0.000 5.446 153 G HA2 0.000 3.924 3.960 -0.060 0.000 0.244 153 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 153 G CA 0.000 45.118 45.100 0.030 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925