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 3k78_1_A DATA FIRST_RESID 3 DATA SEQUENCE VFNYEIETTS VIPAARLFKA FILDGDNLVP KVAPQAISSV ENIEGNGGPG DATA SEQUENCE TIKKINFPEG FPFKYVKDRV DEVDHTNFKY NYSVIEGGPV GDTLEKISNE DATA SEQUENCE IKIVATPDGG CVLKISNKYH TKGNHEVKAE QVKASKEMGE TLLRAVESYL DATA SEQUENCE LAHSDA 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.813 176.094 -0.468 0.000 1.182 3 V CA 0.000 62.088 62.300 -0.353 0.000 1.235 3 V CB 0.000 31.577 31.823 -0.410 0.000 1.184 4 F N 3.135 123.083 119.950 -0.003 0.000 2.458 4 F HA 0.595 5.156 4.527 0.057 0.000 0.336 4 F C 0.552 176.358 175.800 0.010 0.000 1.114 4 F CA -0.531 57.469 58.000 0.001 0.000 0.987 4 F CB 1.729 40.827 39.000 0.163 0.000 1.130 4 F HN 0.407 nan 8.300 nan 0.000 0.458 5 N N 3.641 122.303 118.700 -0.062 0.000 2.417 5 N HA 0.307 5.084 4.740 0.061 0.000 0.274 5 N C -1.584 173.764 175.510 -0.270 0.000 0.987 5 N CA -0.541 52.469 53.050 -0.068 0.000 0.912 5 N CB 1.708 40.151 38.487 -0.073 0.000 1.177 5 N HN 0.513 nan 8.380 nan 0.000 0.490 6 Y N 0.291 120.694 120.300 0.172 0.000 2.391 6 Y HA 0.333 4.916 4.550 0.056 0.000 0.341 6 Y C 0.189 176.154 175.900 0.108 0.000 0.965 6 Y CA -0.762 57.428 58.100 0.150 0.000 1.067 6 Y CB 1.974 40.559 38.460 0.208 0.000 1.199 6 Y HN 0.295 nan 8.280 nan 0.000 0.450 7 E N 4.039 124.365 120.200 0.210 0.000 2.222 7 E HA 0.730 5.117 4.350 0.061 0.000 0.267 7 E C -1.178 175.506 176.600 0.139 0.000 0.884 7 E CA -0.645 55.843 56.400 0.147 0.000 0.764 7 E CB 2.660 32.417 29.700 0.094 0.000 1.169 7 E HN 0.496 nan 8.360 nan 0.000 0.413 8 I N 1.116 121.761 120.570 0.125 0.000 3.074 8 I HA 0.353 4.560 4.170 0.061 0.000 0.310 8 I C -0.568 175.605 176.117 0.094 0.000 1.153 8 I CA -0.842 60.523 61.300 0.107 0.000 0.993 8 I CB 2.402 40.469 38.000 0.111 0.000 1.237 8 I HN 0.411 nan 8.210 nan 0.000 0.443 9 E N 1.090 121.337 120.200 0.078 0.000 2.312 9 E HA 0.598 4.984 4.350 0.061 0.000 0.267 9 E C -1.264 175.371 176.600 0.060 0.000 0.894 9 E CA -0.787 55.655 56.400 0.070 0.000 0.773 9 E CB 2.962 32.697 29.700 0.057 0.000 1.241 9 E HN 0.457 nan 8.360 nan 0.000 0.432 10 T N 0.671 115.258 114.554 0.056 0.000 2.906 10 T HA 0.501 4.887 4.350 0.061 0.000 0.295 10 T C -1.127 173.584 174.700 0.019 0.000 1.061 10 T CA -0.529 61.592 62.100 0.036 0.000 1.000 10 T CB 1.555 70.445 68.868 0.038 0.000 1.103 10 T HN 0.578 nan 8.240 nan 0.000 0.486 11 T N 0.240 114.796 114.554 0.003 0.000 2.885 11 T HA 0.779 5.166 4.350 0.061 0.000 0.285 11 T C -0.413 174.271 174.700 -0.027 0.000 1.019 11 T CA -0.772 61.324 62.100 -0.007 0.000 1.010 11 T CB 1.652 70.518 68.868 -0.003 0.000 1.022 11 T HN 0.551 nan 8.240 nan 0.000 0.466 12 S N 0.777 116.456 115.700 -0.034 0.000 2.599 12 S HA 0.523 5.030 4.470 0.061 0.000 0.287 12 S C 0.674 175.252 174.600 -0.037 0.000 1.105 12 S CA -0.766 57.406 58.200 -0.047 0.000 0.899 12 S CB 1.723 64.880 63.200 -0.071 0.000 1.100 12 S HN 0.590 nan 8.310 nan 0.000 0.482 13 V N 2.826 122.719 119.914 -0.035 0.000 3.129 13 V HA 0.171 4.328 4.120 0.061 0.000 0.259 13 V C 0.532 176.607 176.094 -0.031 0.000 1.116 13 V CA 0.521 62.804 62.300 -0.029 0.000 1.127 13 V CB -0.319 31.489 31.823 -0.025 0.000 0.742 13 V HN 0.645 nan 8.190 nan 0.000 0.474 14 I N 2.846 123.394 120.570 -0.037 0.000 2.575 14 I HA 0.230 4.436 4.170 0.061 0.000 0.285 14 I C -1.918 174.172 176.117 -0.045 0.000 1.085 14 I CA -2.894 58.385 61.300 -0.035 0.000 1.403 14 I CB 0.398 38.380 38.000 -0.029 0.000 1.409 14 I HN 0.099 nan 8.210 nan 0.000 0.557 15 P HA 0.048 nan 4.420 nan 0.000 0.269 15 P C 0.270 177.500 177.300 -0.118 0.000 1.215 15 P CA -0.188 62.874 63.100 -0.063 0.000 0.780 15 P CB 0.782 32.460 31.700 -0.037 0.000 0.898 16 A N 2.929 125.624 122.820 -0.208 0.000 1.933 16 A HA -0.118 4.238 4.320 0.061 0.000 0.218 16 A C 2.266 179.406 177.584 -0.740 0.000 1.175 16 A CA 2.140 53.917 52.037 -0.435 0.000 0.628 16 A CB -1.545 17.144 19.000 -0.519 0.000 0.814 16 A HN 0.594 nan 8.150 nan 0.000 0.444 17 A N -0.727 121.783 122.820 -0.516 0.000 1.968 17 A HA -0.085 4.272 4.320 0.061 0.000 0.217 17 A C 2.246 179.925 177.584 0.158 0.000 1.169 17 A CA 1.476 53.476 52.037 -0.063 0.000 0.638 17 A CB -0.400 18.798 19.000 0.329 0.000 0.812 17 A HN 0.526 nan 8.150 nan 0.000 0.446 18 R N -0.973 119.561 120.500 0.057 0.000 2.075 18 R HA -0.006 4.371 4.340 0.061 0.000 0.226 18 R C 2.039 178.403 176.300 0.107 0.000 1.114 18 R CA 1.306 57.460 56.100 0.090 0.000 0.972 18 R CB -0.334 29.994 30.300 0.047 0.000 0.869 18 R HN 0.436 nan 8.270 nan 0.000 0.437 19 L N 0.349 121.608 121.223 0.060 0.000 2.083 19 L HA -0.123 4.254 4.340 0.061 0.000 0.209 19 L C 1.978 178.966 176.870 0.196 0.000 1.083 19 L CA 1.516 56.410 54.840 0.090 0.000 0.752 19 L CB -0.515 41.554 42.059 0.016 0.000 0.899 19 L HN 0.135 nan 8.230 nan 0.000 0.433 20 F N 0.243 120.223 119.950 0.049 0.000 2.161 20 F HA -0.251 4.309 4.527 0.055 0.000 0.300 20 F C 2.467 178.378 175.800 0.184 0.000 1.089 20 F CA 2.033 60.143 58.000 0.182 0.000 1.282 20 F CB -0.102 39.170 39.000 0.453 0.000 1.010 20 F HN 0.049 nan 8.300 nan 0.000 0.485 21 K N 0.325 120.904 120.400 0.299 0.000 2.044 21 K HA 0.061 4.418 4.320 0.061 0.000 0.204 21 K C 2.074 178.704 176.600 0.050 0.000 1.049 21 K CA 1.386 57.772 56.287 0.165 0.000 0.945 21 K CB -0.636 31.985 32.500 0.201 0.000 0.724 21 K HN 0.181 nan 8.250 nan 0.000 0.440 22 A N -0.682 122.197 122.820 0.099 0.000 1.930 22 A HA -0.007 4.350 4.320 0.061 0.000 0.215 22 A C 2.051 179.693 177.584 0.096 0.000 1.176 22 A CA 1.073 53.169 52.037 0.099 0.000 0.632 22 A CB -0.582 18.521 19.000 0.171 0.000 0.819 22 A HN 0.402 nan 8.150 nan 0.000 0.445 23 F N -0.089 119.809 119.950 -0.087 0.000 2.317 23 F HA 0.147 4.705 4.527 0.052 0.000 0.290 23 F C 1.782 177.431 175.800 -0.252 0.000 1.075 23 F CA 0.597 58.519 58.000 -0.131 0.000 1.380 23 F CB 0.192 39.145 39.000 -0.079 0.000 1.093 23 F HN 0.078 nan 8.300 nan 0.000 0.524 24 I N -0.456 119.894 120.570 -0.366 0.000 2.927 24 I HA -0.029 4.178 4.170 0.061 0.000 0.268 24 I C 2.188 177.871 176.117 -0.723 0.000 1.153 24 I CA 0.879 61.729 61.300 -0.750 0.000 1.459 24 I CB -1.212 36.193 38.000 -0.993 0.000 1.149 24 I HN 0.136 nan 8.210 nan 0.000 0.443 25 L N 0.243 121.169 121.223 -0.495 0.000 2.202 25 L HA 0.004 4.381 4.340 0.061 0.000 0.205 25 L C 0.788 177.536 176.870 -0.202 0.000 1.083 25 L CA 0.982 55.640 54.840 -0.302 0.000 0.790 25 L CB -0.119 41.862 42.059 -0.130 0.000 0.942 25 L HN 0.141 nan 8.230 nan 0.000 0.452 26 D N -0.319 119.977 120.400 -0.173 0.000 2.538 26 D HA 0.117 4.794 4.640 0.061 0.000 0.231 26 D C 1.699 177.902 176.300 -0.162 0.000 1.229 26 D CA 0.322 54.242 54.000 -0.133 0.000 0.828 26 D CB 0.767 41.521 40.800 -0.076 0.000 1.035 26 D HN 0.148 nan 8.370 nan 0.000 0.495 27 G N 1.460 110.115 108.800 -0.242 0.000 2.469 27 G HA2 -0.290 3.707 3.960 0.061 0.000 0.219 27 G HA3 -0.290 3.707 3.960 0.061 0.000 0.219 27 G C 1.292 176.060 174.900 -0.221 0.000 1.150 27 G CA 0.744 45.678 45.100 -0.276 0.000 0.763 27 G HN 0.154 nan 8.290 nan 0.000 0.561 28 D N 0.814 121.088 120.400 -0.211 0.000 2.149 28 D HA -0.097 4.580 4.640 0.061 0.000 0.198 28 D C 2.330 178.544 176.300 -0.143 0.000 0.990 28 D CA 0.868 54.765 54.000 -0.172 0.000 0.839 28 D CB -0.163 40.548 40.800 -0.148 0.000 0.948 28 D HN 0.273 nan 8.370 nan 0.000 0.460 29 N N 0.279 118.898 118.700 -0.134 0.000 2.148 29 N HA -0.077 4.700 4.740 0.061 0.000 0.186 29 N C 1.893 177.320 175.510 -0.139 0.000 1.031 29 N CA 0.322 53.300 53.050 -0.119 0.000 0.848 29 N CB -0.437 37.990 38.487 -0.101 0.000 1.005 29 N HN 0.147 nan 8.380 nan 0.000 0.427 30 L N 1.188 122.316 121.223 -0.158 0.000 2.240 30 L HA 0.096 4.472 4.340 0.061 0.000 0.211 30 L C 1.826 178.586 176.870 -0.183 0.000 1.106 30 L CA 0.785 55.495 54.840 -0.216 0.000 0.793 30 L CB -0.075 41.844 42.059 -0.233 0.000 0.927 30 L HN -0.138 nan 8.230 nan 0.000 0.446 31 V N 0.358 120.197 119.914 -0.126 0.000 2.346 31 V HA -0.029 4.128 4.120 0.061 0.000 0.244 31 V C -0.285 175.764 176.094 -0.075 0.000 1.037 31 V CA 1.282 63.536 62.300 -0.075 0.000 1.029 31 V CB -1.804 29.980 31.823 -0.065 0.000 0.663 31 V HN 0.275 nan 8.190 nan 0.000 0.454 32 P HA -0.161 nan 4.420 nan 0.000 0.218 32 P C 1.466 178.724 177.300 -0.071 0.000 1.146 32 P CA 1.513 64.563 63.100 -0.083 0.000 0.813 32 P CB -0.058 31.584 31.700 -0.097 0.000 0.778 33 K N -0.565 119.777 120.400 -0.097 0.000 2.076 33 K HA -0.017 4.340 4.320 0.061 0.000 0.204 33 K C 1.882 178.434 176.600 -0.080 0.000 1.051 33 K CA 1.614 57.842 56.287 -0.097 0.000 0.949 33 K CB -0.476 31.935 32.500 -0.149 0.000 0.726 33 K HN 0.153 nan 8.250 nan 0.000 0.443 34 V N -2.619 117.235 119.914 -0.101 0.000 3.471 34 V HA 0.335 4.492 4.120 0.061 0.000 0.258 34 V C 0.846 176.940 176.094 0.001 0.000 1.192 34 V CA 0.394 62.665 62.300 -0.050 0.000 1.116 34 V CB 0.350 32.127 31.823 -0.077 0.000 0.792 34 V HN 0.097 nan 8.190 nan 0.000 0.459 35 A N 1.550 124.370 122.820 -0.000 0.000 3.297 35 A HA 0.664 5.021 4.320 0.061 0.000 0.304 35 A C -1.358 176.240 177.584 0.024 0.000 0.963 35 A CA -0.770 51.284 52.037 0.030 0.000 0.935 35 A CB 0.301 19.333 19.000 0.053 0.000 1.093 35 A HN 0.386 nan 8.150 nan 0.000 0.480 36 P HA -0.121 nan 4.420 nan 0.000 0.233 36 P C 0.718 178.047 177.300 0.048 0.000 1.167 36 P CA 0.885 63.995 63.100 0.017 0.000 0.770 36 P CB 0.239 31.948 31.700 0.015 0.000 0.837 37 Q N -0.850 118.998 119.800 0.079 0.000 2.415 37 Q HA 0.234 4.611 4.340 0.061 0.000 0.206 37 Q C 1.448 177.572 176.000 0.207 0.000 0.946 37 Q CA 0.570 56.458 55.803 0.142 0.000 0.951 37 Q CB 0.065 28.882 28.738 0.132 0.000 1.026 37 Q HN 0.257 nan 8.270 nan 0.000 0.510 38 A N -0.197 122.682 122.820 0.098 0.000 1.999 38 A HA 0.235 4.591 4.320 0.061 0.000 0.190 38 A C 0.188 177.728 177.584 -0.072 0.000 1.737 38 A CA -0.103 51.955 52.037 0.034 0.000 1.257 38 A CB 1.210 20.287 19.000 0.128 0.000 1.401 38 A HN 0.144 nan 8.150 nan 0.000 0.430 39 I N 1.879 122.418 120.570 -0.052 0.000 2.468 39 I HA 0.220 4.426 4.170 0.061 0.000 0.284 39 I C 1.157 177.206 176.117 -0.114 0.000 1.038 39 I CA 0.244 61.465 61.300 -0.132 0.000 1.083 39 I CB 1.216 39.135 38.000 -0.136 0.000 1.223 39 I HN 0.287 nan 8.210 nan 0.000 0.443 40 S N 4.060 119.685 115.700 -0.126 0.000 2.406 40 S HA 0.034 4.540 4.470 0.061 0.000 0.228 40 S C 0.759 175.302 174.600 -0.095 0.000 1.020 40 S CA 0.643 58.797 58.200 -0.077 0.000 0.965 40 S CB 0.063 63.236 63.200 -0.045 0.000 0.798 40 S HN 0.806 nan 8.310 nan 0.000 0.488 41 S N -1.056 114.559 115.700 -0.143 0.000 2.615 41 S HA 0.645 5.152 4.470 0.061 0.000 0.268 41 S C -1.601 172.892 174.600 -0.179 0.000 1.146 41 S CA -0.810 57.307 58.200 -0.138 0.000 0.818 41 S CB 1.417 64.552 63.200 -0.109 0.000 1.111 41 S HN 0.399 nan 8.310 nan 0.000 0.465 42 V N 1.308 121.130 119.914 -0.154 0.000 2.638 42 V HA 0.611 4.768 4.120 0.061 0.000 0.306 42 V C -0.637 175.381 176.094 -0.127 0.000 1.052 42 V CA -0.544 61.661 62.300 -0.158 0.000 0.885 42 V CB 1.621 33.347 31.823 -0.162 0.000 0.999 42 V HN 0.959 nan 8.190 nan 0.000 0.424 43 E N 2.277 122.402 120.200 -0.124 0.000 2.221 43 E HA 0.375 4.762 4.350 0.061 0.000 0.268 43 E C -0.480 176.067 176.600 -0.088 0.000 0.933 43 E CA -0.622 55.716 56.400 -0.104 0.000 0.809 43 E CB 2.137 31.768 29.700 -0.114 0.000 1.190 43 E HN 0.673 nan 8.360 nan 0.000 0.406 44 N N 2.765 121.422 118.700 -0.072 0.000 2.538 44 N HA 0.062 4.839 4.740 0.061 0.000 0.291 44 N C 0.851 176.333 175.510 -0.047 0.000 1.323 44 N CA 0.015 53.031 53.050 -0.057 0.000 0.934 44 N CB -0.025 38.432 38.487 -0.050 0.000 1.255 44 N HN 0.495 nan 8.380 nan 0.000 0.509 45 I N -0.067 120.472 120.570 -0.053 0.000 3.363 45 I HA -0.417 3.789 4.170 0.061 0.000 0.192 45 I C 0.601 176.699 176.117 -0.032 0.000 0.778 45 I CA 1.968 63.241 61.300 -0.044 0.000 1.105 45 I CB -1.641 36.335 38.000 -0.041 0.000 0.877 45 I HN 0.640 nan 8.210 nan 0.000 0.324 46 E N -1.270 118.916 120.200 -0.025 0.000 2.432 46 E HA 0.574 4.960 4.350 0.061 0.000 0.279 46 E C -0.218 176.375 176.600 -0.012 0.000 1.099 46 E CA -0.342 56.048 56.400 -0.018 0.000 0.859 46 E CB 0.842 30.533 29.700 -0.015 0.000 1.402 46 E HN 0.737 nan 8.360 nan 0.000 0.451 47 G N 1.105 109.900 108.800 -0.008 0.000 2.862 47 G HA2 -0.094 3.903 3.960 0.061 0.000 0.686 47 G HA3 -0.094 3.903 3.960 0.061 0.000 0.686 47 G C -0.793 174.107 174.900 0.000 0.000 1.134 47 G CA -0.391 44.707 45.100 -0.002 0.000 0.791 47 G HN 1.183 nan 8.290 nan 0.000 0.592 48 N N 1.911 120.614 118.700 0.005 0.000 2.968 48 N HA 0.553 5.330 4.740 0.061 0.000 0.271 48 N C 1.437 176.961 175.510 0.023 0.000 1.174 48 N CA 1.112 54.167 53.050 0.008 0.000 1.096 48 N CB 0.935 39.427 38.487 0.008 0.000 1.403 48 N HN 2.208 nan 8.380 nan 0.000 0.522 49 G N 0.876 109.692 108.800 0.027 0.000 2.536 49 G HA2 -0.036 3.961 3.960 0.061 0.000 0.280 49 G HA3 -0.036 3.961 3.960 0.061 0.000 0.280 49 G C 0.515 175.451 174.900 0.059 0.000 1.152 49 G CA 0.386 45.521 45.100 0.059 0.000 0.970 49 G HN 1.439 nan 8.290 nan 0.000 0.549 50 G N 0.208 109.053 108.800 0.076 0.000 2.977 50 G HA2 0.087 4.084 3.960 0.061 0.000 0.953 50 G HA3 0.087 4.084 3.960 0.061 0.000 0.953 50 G C -0.486 174.421 174.900 0.013 0.000 1.435 50 G CA 0.969 46.097 45.100 0.047 0.000 1.010 50 G HN 0.959 nan 8.290 nan 0.000 0.547 51 P HA -0.299 nan 4.420 nan 0.000 0.216 51 P C 2.115 179.402 177.300 -0.022 0.000 1.062 51 P CA 3.117 66.201 63.100 -0.027 0.000 0.995 51 P CB -0.467 31.220 31.700 -0.023 0.000 0.762 52 G N -1.939 106.853 108.800 -0.012 0.000 2.469 52 G HA2 -0.227 3.770 3.960 0.061 0.000 0.220 52 G HA3 -0.227 3.770 3.960 0.061 0.000 0.220 52 G C 0.242 175.140 174.900 -0.004 0.000 1.136 52 G CA 1.164 46.258 45.100 -0.009 0.000 0.759 52 G HN 0.295 nan 8.290 nan 0.000 0.562 53 T N 1.249 115.804 114.554 0.002 0.000 2.723 53 T HA 0.045 4.432 4.350 0.061 0.000 0.260 53 T C 0.218 174.924 174.700 0.009 0.000 1.019 53 T CA 0.687 62.792 62.100 0.007 0.000 1.155 53 T CB 0.300 69.180 68.868 0.019 0.000 1.024 53 T HN 0.116 nan 8.240 nan 0.000 0.491 54 I N 3.852 124.423 120.570 0.002 0.000 2.441 54 I HA 0.443 4.650 4.170 0.061 0.000 0.295 54 I C 0.315 176.425 176.117 -0.011 0.000 0.994 54 I CA -0.815 60.486 61.300 0.003 0.000 1.144 54 I CB 1.661 39.660 38.000 -0.001 0.000 1.314 54 I HN 0.453 nan 8.210 nan 0.000 0.445 55 K N 5.563 125.956 120.400 -0.012 0.000 2.426 55 K HA 0.555 4.912 4.320 0.061 0.000 0.251 55 K C -1.268 175.305 176.600 -0.046 0.000 0.941 55 K CA -1.085 55.177 56.287 -0.042 0.000 0.808 55 K CB 2.729 35.195 32.500 -0.056 0.000 1.265 55 K HN 0.404 nan 8.250 nan 0.000 0.432 56 K N 2.694 123.044 120.400 -0.083 0.000 2.339 56 K HA 0.365 4.722 4.320 0.061 0.000 0.264 56 K C -0.450 176.064 176.600 -0.142 0.000 0.986 56 K CA -0.804 55.424 56.287 -0.099 0.000 0.866 56 K CB 0.987 33.379 32.500 -0.181 0.000 1.103 56 K HN 0.352 nan 8.250 nan 0.000 0.441 57 I N 3.110 123.592 120.570 -0.148 0.000 2.379 57 I HA 0.115 4.322 4.170 0.061 0.000 0.290 57 I C 0.014 175.871 176.117 -0.434 0.000 1.063 57 I CA -0.298 60.809 61.300 -0.322 0.000 1.351 57 I CB -0.197 37.574 38.000 -0.382 0.000 1.410 57 I HN 0.446 nan 8.210 nan 0.000 0.505 58 N N 6.806 125.253 118.700 -0.422 0.000 2.421 58 N HA 0.467 5.244 4.740 0.061 0.000 0.285 58 N C -0.727 174.485 175.510 -0.496 0.000 1.027 58 N CA -0.294 52.564 53.050 -0.320 0.000 0.918 58 N CB 1.838 40.232 38.487 -0.154 0.000 1.152 58 N HN 0.266 nan 8.380 nan 0.000 0.485 59 F N 1.284 121.209 119.950 -0.041 0.000 2.440 59 F HA 0.435 4.998 4.527 0.059 0.000 0.328 59 F C -1.611 174.107 175.800 -0.137 0.000 1.070 59 F CA -2.064 55.799 58.000 -0.229 0.000 1.011 59 F CB 0.856 39.673 39.000 -0.306 0.000 1.226 59 F HN 0.238 nan 8.300 nan 0.000 0.491 60 P HA 0.013 nan 4.420 nan 0.000 0.267 60 P C -0.933 176.596 177.300 0.382 0.000 1.200 60 P CA -0.178 63.044 63.100 0.202 0.000 0.772 60 P CB 0.355 32.251 31.700 0.326 0.000 0.855 61 E N 1.226 121.575 120.200 0.248 0.000 2.568 61 E HA 0.121 4.508 4.350 0.061 0.000 0.262 61 E C 1.233 177.962 176.600 0.215 0.000 0.961 61 E CA 1.093 57.613 56.400 0.200 0.000 0.945 61 E CB -0.324 29.448 29.700 0.120 0.000 0.924 61 E HN 0.810 nan 8.360 nan 0.000 0.467 62 G N 2.817 111.705 108.800 0.147 0.000 2.258 62 G HA2 -0.292 3.705 3.960 0.061 0.000 0.233 62 G HA3 -0.292 3.705 3.960 0.061 0.000 0.233 62 G C 0.029 174.915 174.900 -0.022 0.000 1.006 62 G CA -0.421 44.699 45.100 0.034 0.000 0.620 62 G HN 0.444 nan 8.290 nan 0.000 0.511 63 F N 1.926 121.880 119.950 0.007 0.000 2.529 63 F HA 0.414 4.977 4.527 0.061 0.000 0.365 63 F C -0.030 175.716 175.800 -0.089 0.000 1.102 63 F CA -0.873 57.109 58.000 -0.031 0.000 1.271 63 F CB 0.890 39.901 39.000 0.018 0.000 1.120 63 F HN -0.100 nan 8.300 nan 0.000 0.579 64 P HA -0.182 nan 4.420 nan 0.000 0.216 64 P C -0.447 176.557 177.300 -0.493 0.000 1.150 64 P CA 1.536 64.448 63.100 -0.313 0.000 0.843 64 P CB 0.073 31.535 31.700 -0.398 0.000 0.787 65 F N -1.540 118.433 119.950 0.037 0.000 2.495 65 F HA 0.322 4.886 4.527 0.063 0.000 0.327 65 F C 1.556 177.454 175.800 0.163 0.000 1.103 65 F CA -0.877 57.145 58.000 0.037 0.000 0.949 65 F CB 1.668 40.657 39.000 -0.018 0.000 1.142 65 F HN -0.414 nan 8.300 nan 0.000 0.457 66 K N 1.966 122.549 120.400 0.305 0.000 2.148 66 K HA -0.048 4.309 4.320 0.061 0.000 0.204 66 K C -0.810 176.084 176.600 0.491 0.000 1.050 66 K CA 1.224 57.718 56.287 0.344 0.000 0.942 66 K CB 0.089 32.766 32.500 0.294 0.000 0.724 66 K HN 0.694 nan 8.250 nan 0.000 0.446 67 Y N -3.152 117.362 120.300 0.357 0.000 2.774 67 Y HA 0.408 4.995 4.550 0.060 0.000 0.346 67 Y C -1.330 174.700 175.900 0.217 0.000 1.222 67 Y CA -2.008 56.219 58.100 0.212 0.000 1.088 67 Y CB 0.893 39.373 38.460 0.033 0.000 1.354 67 Y HN -0.235 nan 8.280 nan 0.000 0.455 68 V N -0.695 119.432 119.914 0.356 0.000 3.130 68 V HA 0.788 4.945 4.120 0.061 0.000 0.310 68 V C -1.605 174.645 176.094 0.260 0.000 1.158 68 V CA -1.562 60.887 62.300 0.248 0.000 1.029 68 V CB 2.432 34.370 31.823 0.192 0.000 1.057 68 V HN 0.865 nan 8.190 nan 0.000 0.436 69 K N 1.920 122.436 120.400 0.194 0.000 2.450 69 K HA 0.564 4.921 4.320 0.061 0.000 0.257 69 K C -1.612 175.053 176.600 0.109 0.000 0.953 69 K CA -0.621 55.744 56.287 0.130 0.000 0.844 69 K CB 1.722 34.295 32.500 0.122 0.000 1.103 69 K HN 0.775 nan 8.250 nan 0.000 0.429 70 D N 1.872 122.333 120.400 0.102 0.000 2.225 70 D HA 0.223 4.899 4.640 0.061 0.000 0.249 70 D C -0.420 175.948 176.300 0.113 0.000 1.052 70 D CA -0.253 53.846 54.000 0.164 0.000 0.909 70 D CB 1.228 42.126 40.800 0.163 0.000 1.186 70 D HN 0.251 nan 8.370 nan 0.000 0.431 71 R N 1.637 122.214 120.500 0.129 0.000 2.439 71 R HA 0.405 4.782 4.340 0.061 0.000 0.310 71 R C -1.160 175.180 176.300 0.066 0.000 0.955 71 R CA -0.710 55.429 56.100 0.065 0.000 0.853 71 R CB 0.952 31.266 30.300 0.023 0.000 1.171 71 R HN 0.174 nan 8.270 nan 0.000 0.449 72 V N 5.238 125.169 119.914 0.030 0.000 2.529 72 V HA -0.029 4.128 4.120 0.061 0.000 0.292 72 V C 0.361 176.400 176.094 -0.093 0.000 1.028 72 V CA 0.577 62.844 62.300 -0.055 0.000 1.074 72 V CB 1.184 32.989 31.823 -0.029 0.000 0.958 72 V HN 0.882 nan 8.190 nan 0.000 0.481 73 D N 2.710 123.011 120.400 -0.165 0.000 2.615 73 D HA 0.209 4.886 4.640 0.061 0.000 0.259 73 D C 0.449 176.668 176.300 -0.134 0.000 0.999 73 D CA 0.628 54.552 54.000 -0.126 0.000 0.938 73 D CB 0.778 41.505 40.800 -0.121 0.000 1.121 73 D HN 0.718 nan 8.370 nan 0.000 0.487 74 E N -0.357 119.721 120.200 -0.204 0.000 2.378 74 E HA 0.429 4.816 4.350 0.061 0.000 0.283 74 E C -1.566 174.926 176.600 -0.179 0.000 0.979 74 E CA -0.499 55.811 56.400 -0.149 0.000 0.795 74 E CB 3.364 33.009 29.700 -0.092 0.000 1.221 74 E HN -0.273 nan 8.360 nan 0.000 0.428 75 V N 1.535 121.388 119.914 -0.102 0.000 2.612 75 V HA 0.345 4.501 4.120 0.061 0.000 0.301 75 V C -1.215 174.786 176.094 -0.154 0.000 1.059 75 V CA -0.830 61.437 62.300 -0.055 0.000 0.886 75 V CB 1.902 33.695 31.823 -0.049 0.000 1.007 75 V HN 0.689 nan 8.190 nan 0.000 0.426 76 D N 2.331 122.672 120.400 -0.097 0.000 2.446 76 D HA 0.292 4.969 4.640 0.061 0.000 0.251 76 D C 0.819 176.965 176.300 -0.257 0.000 1.137 76 D CA -0.364 53.540 54.000 -0.160 0.000 0.890 76 D CB 0.740 41.483 40.800 -0.094 0.000 1.071 76 D HN 0.585 nan 8.370 nan 0.000 0.528 77 H N 1.892 120.932 119.070 -0.050 0.000 2.561 77 H HA 0.003 4.598 4.556 0.064 0.000 0.278 77 H C 0.988 176.029 175.328 -0.478 0.000 1.014 77 H CA 0.793 56.748 56.048 -0.155 0.000 1.211 77 H CB 0.248 30.016 29.762 0.010 0.000 1.365 77 H HN 0.364 nan 8.280 nan 0.000 0.594 78 T N 0.416 114.769 114.554 -0.334 0.000 2.983 78 T HA -0.024 4.363 4.350 0.061 0.000 0.250 78 T C 1.542 175.901 174.700 -0.568 0.000 1.037 78 T CA 0.565 62.441 62.100 -0.373 0.000 1.142 78 T CB 0.176 68.938 68.868 -0.176 0.000 0.876 78 T HN 0.289 nan 8.240 nan 0.000 0.455 79 N N 0.254 118.667 118.700 -0.479 0.000 2.203 79 N HA 0.270 5.047 4.740 0.061 0.000 0.207 79 N C -0.494 174.872 175.510 -0.241 0.000 1.130 79 N CA -0.333 52.542 53.050 -0.291 0.000 0.861 79 N CB -0.147 38.269 38.487 -0.118 0.000 1.005 79 N HN 0.292 nan 8.380 nan 0.000 0.507 80 F N 0.555 120.181 119.950 -0.539 0.000 3.027 80 F HA -0.312 4.242 4.527 0.046 0.000 0.276 80 F C 0.319 175.952 175.800 -0.278 0.000 0.967 80 F CA 0.428 57.809 58.000 -1.032 0.000 0.929 80 F CB -1.638 36.937 39.000 -0.708 0.000 0.873 80 F HN 0.070 nan 8.300 nan 0.000 0.787 81 K N 0.400 120.838 120.400 0.064 0.000 2.292 81 K HA 0.720 5.077 4.320 0.061 0.000 0.257 81 K C -1.491 175.353 176.600 0.407 0.000 0.940 81 K CA -1.024 55.418 56.287 0.259 0.000 0.811 81 K CB 2.572 35.146 32.500 0.124 0.000 1.120 81 K HN 0.143 nan 8.250 nan 0.000 0.428 82 Y N 2.613 123.081 120.300 0.279 0.000 2.331 82 Y HA 0.348 4.928 4.550 0.051 0.000 0.326 82 Y C -1.700 174.308 175.900 0.181 0.000 1.020 82 Y CA -0.773 57.453 58.100 0.211 0.000 1.136 82 Y CB 1.692 40.256 38.460 0.172 0.000 1.157 82 Y HN 0.777 nan 8.280 nan 0.000 0.444 83 N N 5.500 124.072 118.700 -0.214 0.000 2.419 83 N HA 0.393 5.170 4.740 0.061 0.000 0.277 83 N C -1.580 173.766 175.510 -0.273 0.000 1.006 83 N CA -0.422 52.533 53.050 -0.158 0.000 0.923 83 N CB 1.117 39.538 38.487 -0.110 0.000 1.140 83 N HN 0.564 nan 8.380 nan 0.000 0.488 84 Y N -1.302 118.852 120.300 -0.243 0.000 2.609 84 Y HA 0.817 5.400 4.550 0.055 0.000 0.342 84 Y C -1.108 174.745 175.900 -0.078 0.000 1.058 84 Y CA -1.201 56.792 58.100 -0.179 0.000 1.055 84 Y CB 1.112 39.524 38.460 -0.081 0.000 1.292 84 Y HN 0.280 nan 8.280 nan 0.000 0.476 85 S N 1.078 116.695 115.700 -0.139 0.000 2.521 85 S HA 0.595 5.101 4.470 0.061 0.000 0.295 85 S C -1.312 173.260 174.600 -0.048 0.000 1.098 85 S CA -0.862 57.221 58.200 -0.195 0.000 0.999 85 S CB 1.789 64.917 63.200 -0.121 0.000 1.034 85 S HN 0.612 nan 8.310 nan 0.000 0.483 86 V N 4.530 124.395 119.914 -0.081 0.000 2.455 86 V HA 0.233 4.390 4.120 0.061 0.000 0.273 86 V C 1.050 177.143 176.094 -0.001 0.000 1.045 86 V CA -0.057 62.255 62.300 0.021 0.000 0.976 86 V CB 0.130 31.965 31.823 0.019 0.000 0.993 86 V HN 0.928 nan 8.190 nan 0.000 0.475 87 I N 0.919 121.504 120.570 0.024 0.000 4.187 87 I HA 0.547 4.754 4.170 0.061 0.000 0.326 87 I C 0.573 176.702 176.117 0.020 0.000 1.302 87 I CA 0.270 61.575 61.300 0.009 0.000 1.196 87 I CB 0.616 38.621 38.000 0.009 0.000 1.095 87 I HN 0.638 nan 8.210 nan 0.000 0.411 88 E N 0.979 121.202 120.200 0.040 0.000 2.390 88 E HA 0.525 4.912 4.350 0.061 0.000 0.280 88 E C -0.672 175.942 176.600 0.024 0.000 0.992 88 E CA -0.174 56.254 56.400 0.046 0.000 0.790 88 E CB 2.217 31.976 29.700 0.099 0.000 1.248 88 E HN 0.378 nan 8.360 nan 0.000 0.447 89 G N 0.821 109.583 108.800 -0.064 0.000 2.690 89 G HA2 0.328 4.325 3.960 0.061 0.000 0.686 89 G HA3 0.328 4.325 3.960 0.061 0.000 0.686 89 G C 0.544 175.278 174.900 -0.276 0.000 1.277 89 G CA -0.154 44.789 45.100 -0.263 0.000 0.799 89 G HN 1.546 nan 8.290 nan 0.000 0.613 90 G N 0.700 109.292 108.800 -0.347 0.000 2.574 90 G HA2 -0.021 3.976 3.960 0.061 0.000 0.286 90 G HA3 -0.021 3.976 3.960 0.061 0.000 0.286 90 G C -0.255 174.317 174.900 -0.547 0.000 1.212 90 G CA 1.159 45.789 45.100 -0.783 0.000 0.979 90 G HN 1.573 nan 8.290 nan 0.000 0.557 91 P HA 0.107 nan 4.420 nan 0.000 0.233 91 P C 1.969 179.175 177.300 -0.158 0.000 1.167 91 P CA 1.267 64.203 63.100 -0.274 0.000 0.770 91 P CB -0.072 31.487 31.700 -0.235 0.000 0.837 92 V N 1.131 120.952 119.914 -0.155 0.000 2.255 92 V HA -0.191 3.966 4.120 0.061 0.000 0.247 92 V C 2.823 178.893 176.094 -0.040 0.000 1.051 92 V CA 2.614 64.875 62.300 -0.065 0.000 1.018 92 V CB -1.855 29.938 31.823 -0.051 0.000 0.641 92 V HN 0.200 nan 8.190 nan 0.000 0.445 93 G N -1.008 107.766 108.800 -0.044 0.000 2.448 93 G HA2 -0.154 3.843 3.960 0.061 0.000 0.218 93 G HA3 -0.154 3.843 3.960 0.061 0.000 0.218 93 G C 1.158 176.046 174.900 -0.021 0.000 1.135 93 G CA 0.882 45.969 45.100 -0.020 0.000 0.784 93 G HN 0.537 nan 8.290 nan 0.000 0.543 94 D N -0.100 120.277 120.400 -0.038 0.000 2.414 94 D HA 0.010 4.686 4.640 0.061 0.000 0.237 94 D C 2.550 178.795 176.300 -0.092 0.000 0.975 94 D CA 1.731 55.703 54.000 -0.046 0.000 0.917 94 D CB -0.374 40.406 40.800 -0.033 0.000 1.061 94 D HN 0.387 nan 8.370 nan 0.000 0.480 95 T N -1.767 112.687 114.554 -0.166 0.000 3.044 95 T HA 0.427 4.814 4.350 0.061 0.000 0.260 95 T C 0.634 175.254 174.700 -0.132 0.000 1.019 95 T CA -0.222 61.685 62.100 -0.321 0.000 0.921 95 T CB 0.279 68.559 68.868 -0.981 0.000 1.053 95 T HN -0.093 nan 8.240 nan 0.000 0.533 96 L N 0.208 121.413 121.223 -0.029 0.000 2.376 96 L HA 0.562 4.939 4.340 0.061 0.000 0.258 96 L C 0.663 177.573 176.870 0.066 0.000 1.013 96 L CA -0.879 54.009 54.840 0.080 0.000 0.822 96 L CB 2.768 44.892 42.059 0.109 0.000 1.388 96 L HN -0.081 nan 8.230 nan 0.000 0.413 97 E N 0.490 120.755 120.200 0.108 0.000 2.162 97 E HA 0.189 4.576 4.350 0.061 0.000 0.193 97 E C -0.466 176.152 176.600 0.031 0.000 0.953 97 E CA 0.555 56.992 56.400 0.062 0.000 0.849 97 E CB 0.774 30.516 29.700 0.070 0.000 0.810 97 E HN 0.382 nan 8.360 nan 0.000 0.470 98 K N 0.158 120.601 120.400 0.072 0.000 2.625 98 K HA 0.426 4.783 4.320 0.061 0.000 0.284 98 K C -1.449 175.216 176.600 0.108 0.000 0.984 98 K CA -0.465 55.832 56.287 0.016 0.000 0.865 98 K CB 1.926 34.351 32.500 -0.125 0.000 1.468 98 K HN -0.114 nan 8.250 nan 0.000 0.407 99 I N 1.578 122.150 120.570 0.004 0.000 2.410 99 I HA 0.227 4.434 4.170 0.061 0.000 0.286 99 I C -0.673 175.344 176.117 -0.166 0.000 1.009 99 I CA -0.610 60.636 61.300 -0.089 0.000 1.111 99 I CB 2.073 39.956 38.000 -0.195 0.000 1.262 99 I HN 0.371 nan 8.210 nan 0.000 0.443 100 S N 5.923 121.551 115.700 -0.120 0.000 2.438 100 S HA 0.461 4.968 4.470 0.061 0.000 0.316 100 S C -0.384 174.071 174.600 -0.241 0.000 1.084 100 S CA -0.866 57.234 58.200 -0.166 0.000 1.107 100 S CB 0.549 63.742 63.200 -0.012 0.000 0.981 100 S HN 0.488 nan 8.310 nan 0.000 0.466 101 N N 2.519 120.982 118.700 -0.395 0.000 2.384 101 N HA 0.427 5.204 4.740 0.061 0.000 0.301 101 N C -0.523 174.908 175.510 -0.131 0.000 1.133 101 N CA -0.645 52.216 53.050 -0.316 0.000 0.853 101 N CB 1.745 39.921 38.487 -0.518 0.000 1.241 101 N HN 0.717 nan 8.380 nan 0.000 0.502 102 E N 1.076 121.282 120.200 0.010 0.000 2.293 102 E HA 0.498 4.884 4.350 0.061 0.000 0.270 102 E C -1.355 175.363 176.600 0.197 0.000 0.879 102 E CA -0.540 55.927 56.400 0.112 0.000 0.756 102 E CB 1.509 31.252 29.700 0.072 0.000 1.208 102 E HN 0.448 nan 8.360 nan 0.000 0.428 103 I N 3.520 124.263 120.570 0.287 0.000 2.406 103 I HA 0.355 4.562 4.170 0.061 0.000 0.290 103 I C -0.432 175.865 176.117 0.300 0.000 0.999 103 I CA -0.722 60.754 61.300 0.293 0.000 1.124 103 I CB 1.812 40.010 38.000 0.330 0.000 1.289 103 I HN 0.343 nan 8.210 nan 0.000 0.441 104 K N 7.621 128.162 120.400 0.235 0.000 2.507 104 K HA 0.563 4.919 4.320 0.061 0.000 0.253 104 K C -1.096 175.618 176.600 0.191 0.000 0.969 104 K CA -0.496 55.918 56.287 0.213 0.000 0.908 104 K CB 1.006 33.595 32.500 0.150 0.000 1.127 104 K HN 0.532 nan 8.250 nan 0.000 0.437 105 I N 4.614 125.319 120.570 0.224 0.000 2.474 105 I HA 0.190 4.396 4.170 0.061 0.000 0.287 105 I C -0.017 176.131 176.117 0.053 0.000 1.048 105 I CA -0.789 60.584 61.300 0.122 0.000 1.383 105 I CB 1.347 39.390 38.000 0.072 0.000 1.412 105 I HN 0.273 nan 8.210 nan 0.000 0.531 106 V N 2.827 122.750 119.914 0.015 0.000 2.789 106 V HA 0.871 5.027 4.120 0.061 0.000 0.311 106 V C -0.023 176.054 176.094 -0.028 0.000 1.073 106 V CA -0.889 61.415 62.300 0.007 0.000 0.921 106 V CB 1.434 33.277 31.823 0.034 0.000 1.009 106 V HN 0.808 nan 8.190 nan 0.000 0.426 107 A N 3.111 125.914 122.820 -0.029 0.000 2.354 107 A HA 0.766 5.123 4.320 0.061 0.000 0.269 107 A C 0.625 178.201 177.584 -0.014 0.000 1.109 107 A CA 0.315 52.330 52.037 -0.038 0.000 0.800 107 A CB 0.431 19.414 19.000 -0.028 0.000 1.045 107 A HN 1.677 nan 8.150 nan 0.000 0.489 108 T N -0.341 114.202 114.554 -0.018 0.000 2.943 108 T HA 0.572 4.959 4.350 0.061 0.000 0.284 108 T C -2.121 172.575 174.700 -0.006 0.000 1.015 108 T CA -1.643 60.453 62.100 -0.008 0.000 1.042 108 T CB 1.288 70.151 68.868 -0.008 0.000 1.055 108 T HN 0.289 nan 8.240 nan 0.000 0.500 109 P HA 0.023 nan 4.420 nan 0.000 0.225 109 P C 0.724 178.023 177.300 -0.002 0.000 1.148 109 P CA 0.588 63.688 63.100 -0.000 0.000 0.779 109 P CB 0.065 31.766 31.700 0.002 0.000 0.780 110 D N -1.107 119.290 120.400 -0.005 0.000 2.144 110 D HA -0.023 4.654 4.640 0.061 0.000 0.200 110 D C 1.765 178.060 176.300 -0.008 0.000 0.978 110 D CA 1.813 55.809 54.000 -0.006 0.000 0.833 110 D CB -0.492 40.303 40.800 -0.007 0.000 0.961 110 D HN 0.239 nan 8.370 nan 0.000 0.470 111 G N -0.712 108.081 108.800 -0.011 0.000 2.205 111 G HA2 -0.094 3.903 3.960 0.061 0.000 0.180 111 G HA3 -0.094 3.903 3.960 0.061 0.000 0.180 111 G C 0.691 175.577 174.900 -0.024 0.000 1.004 111 G CA 0.157 45.248 45.100 -0.015 0.000 0.670 111 G HN 0.656 nan 8.290 nan 0.000 0.496 112 G N -0.831 107.954 108.800 -0.024 0.000 2.695 112 G HA2 0.771 4.768 3.960 0.061 0.000 0.213 112 G HA3 0.771 4.768 3.960 0.061 0.000 0.213 112 G C 0.375 175.250 174.900 -0.041 0.000 1.406 112 G CA 0.365 45.446 45.100 -0.031 0.000 1.049 112 G HN 1.827 nan 8.290 nan 0.000 0.573 113 C N -3.331 115.946 119.300 -0.039 0.000 3.306 113 C HA 0.762 5.259 4.460 0.061 0.000 0.335 113 C C -1.033 173.943 174.990 -0.022 0.000 1.382 113 C CA -0.945 58.047 59.018 -0.044 0.000 1.254 113 C CB 1.089 28.783 27.740 -0.078 0.000 1.555 113 C HN 0.668 nan 8.230 nan 0.000 0.463 114 V N 1.766 121.675 119.914 -0.008 0.000 2.588 114 V HA 0.585 4.742 4.120 0.061 0.000 0.304 114 V C -0.844 175.273 176.094 0.038 0.000 1.042 114 V CA -0.262 62.047 62.300 0.015 0.000 0.877 114 V CB 1.515 33.351 31.823 0.022 0.000 0.996 114 V HN 0.762 nan 8.190 nan 0.000 0.425 115 L N 5.317 126.574 121.223 0.057 0.000 2.264 115 L HA 0.494 4.871 4.340 0.061 0.000 0.289 115 L C 0.257 177.192 176.870 0.108 0.000 1.044 115 L CA -0.062 54.840 54.840 0.103 0.000 0.807 115 L CB 0.881 43.017 42.059 0.128 0.000 1.192 115 L HN 0.496 nan 8.230 nan 0.000 0.425 116 K N 5.182 125.654 120.400 0.119 0.000 2.263 116 K HA 0.588 4.944 4.320 0.061 0.000 0.272 116 K C -0.836 175.844 176.600 0.134 0.000 1.033 116 K CA -0.289 56.065 56.287 0.112 0.000 0.884 116 K CB 1.387 33.944 32.500 0.094 0.000 1.107 116 K HN 0.456 nan 8.250 nan 0.000 0.460 117 I N 1.678 122.327 120.570 0.131 0.000 2.354 117 I HA 0.142 4.349 4.170 0.061 0.000 0.292 117 I C -0.011 176.178 176.117 0.121 0.000 0.989 117 I CA -0.545 60.840 61.300 0.143 0.000 1.188 117 I CB 1.835 39.931 38.000 0.160 0.000 1.342 117 I HN 0.452 nan 8.210 nan 0.000 0.457 118 S N 5.727 121.489 115.700 0.103 0.000 2.498 118 S HA 0.531 5.038 4.470 0.061 0.000 0.317 118 S C -0.818 173.803 174.600 0.036 0.000 1.090 118 S CA -0.685 57.561 58.200 0.077 0.000 1.089 118 S CB 0.539 63.773 63.200 0.057 0.000 0.997 118 S HN 0.673 nan 8.310 nan 0.000 0.470 119 N N 3.438 122.168 118.700 0.050 0.000 2.354 119 N HA 0.424 5.201 4.740 0.061 0.000 0.287 119 N C -1.389 174.076 175.510 -0.075 0.000 1.016 119 N CA -0.873 52.131 53.050 -0.076 0.000 0.871 119 N CB 1.678 40.113 38.487 -0.087 0.000 1.299 119 N HN 0.456 nan 8.380 nan 0.000 0.482 120 K N 1.965 122.242 120.400 -0.206 0.000 2.270 120 K HA 0.393 4.749 4.320 0.061 0.000 0.255 120 K C -1.352 175.103 176.600 -0.242 0.000 0.936 120 K CA -0.684 55.529 56.287 -0.123 0.000 0.809 120 K CB 1.628 34.071 32.500 -0.095 0.000 1.131 120 K HN 0.446 nan 8.250 nan 0.000 0.427 121 Y N 1.044 121.406 120.300 0.103 0.000 2.328 121 Y HA 0.236 4.823 4.550 0.063 0.000 0.336 121 Y C -0.286 175.657 175.900 0.071 0.000 0.960 121 Y CA -0.888 57.315 58.100 0.171 0.000 1.134 121 Y CB 1.161 39.778 38.460 0.262 0.000 1.166 121 Y HN 0.516 nan 8.280 nan 0.000 0.464 122 H N 0.791 119.997 119.070 0.226 0.000 2.640 122 H HA 0.352 4.943 4.556 0.060 0.000 0.297 122 H C 0.130 175.574 175.328 0.194 0.000 1.073 122 H CA -0.823 55.317 56.048 0.154 0.000 1.305 122 H CB 0.685 30.488 29.762 0.069 0.000 1.404 122 H HN 0.648 nan 8.280 nan 0.000 0.459 123 T N 0.603 115.331 114.554 0.291 0.000 2.902 123 T HA 0.407 4.793 4.350 0.061 0.000 0.280 123 T C 0.355 175.174 174.700 0.198 0.000 0.992 123 T CA -1.211 61.067 62.100 0.296 0.000 1.015 123 T CB 1.481 70.594 68.868 0.407 0.000 1.044 123 T HN 0.375 nan 8.240 nan 0.000 0.520 124 K N 0.371 120.873 120.400 0.170 0.000 2.090 124 K HA 0.495 4.852 4.320 0.061 0.000 0.250 124 K C 1.581 178.254 176.600 0.122 0.000 1.004 124 K CA -0.166 56.187 56.287 0.110 0.000 0.919 124 K CB 0.367 32.903 32.500 0.061 0.000 1.045 124 K HN 0.904 nan 8.250 nan 0.000 0.471 125 G N 2.262 111.114 108.800 0.087 0.000 2.699 125 G HA2 -0.406 3.591 3.960 0.061 0.000 0.408 125 G HA3 -0.406 3.591 3.960 0.061 0.000 0.408 125 G C 0.330 175.290 174.900 0.100 0.000 1.112 125 G CA 1.452 46.600 45.100 0.081 0.000 0.885 125 G HN 0.849 nan 8.290 nan 0.000 0.690 126 N N 0.212 118.980 118.700 0.113 0.000 2.467 126 N HA 0.225 5.002 4.740 0.061 0.000 0.278 126 N C -0.124 175.487 175.510 0.168 0.000 1.306 126 N CA 0.038 53.161 53.050 0.121 0.000 0.905 126 N CB -0.086 38.449 38.487 0.080 0.000 1.236 126 N HN 0.752 nan 8.380 nan 0.000 0.509 127 H N 0.554 119.690 119.070 0.110 0.000 2.722 127 H HA 0.209 4.801 4.556 0.061 0.000 0.328 127 H C 0.507 175.932 175.328 0.162 0.000 1.067 127 H CA 0.160 56.267 56.048 0.099 0.000 1.447 127 H CB 0.900 30.709 29.762 0.078 0.000 1.469 127 H HN 0.223 nan 8.280 nan 0.000 0.544 128 E N 2.444 122.425 120.200 -0.365 0.000 4.428 128 E HA 0.249 4.636 4.350 0.061 0.000 0.575 128 E C -0.575 175.494 176.600 -0.885 0.000 0.701 128 E CA 0.603 56.777 56.400 -0.378 0.000 3.828 128 E CB 0.379 29.861 29.700 -0.363 0.000 2.242 128 E HN 0.468 nan 8.360 nan 0.000 0.355 129 V N -1.757 117.529 119.914 -1.047 0.000 4.730 129 V HA 0.143 4.299 4.120 0.061 0.000 0.236 129 V C -1.221 174.479 176.094 -0.657 0.000 1.105 129 V CA -1.003 60.790 62.300 -0.844 0.000 1.288 129 V CB -0.011 31.287 31.823 -0.875 0.000 0.671 129 V HN 0.388 nan 8.190 nan 0.000 0.464 130 K N 2.896 123.046 120.400 -0.418 0.000 2.295 130 K HA 0.667 5.024 4.320 0.061 0.000 0.270 130 K C 1.609 178.059 176.600 -0.250 0.000 1.011 130 K CA 0.213 56.353 56.287 -0.246 0.000 0.953 130 K CB 1.771 34.165 32.500 -0.176 0.000 0.956 130 K HN 1.059 nan 8.250 nan 0.000 0.477 131 A N 3.395 126.163 122.820 -0.086 0.000 1.986 131 A HA -0.224 4.133 4.320 0.061 0.000 0.220 131 A C 1.736 179.217 177.584 -0.171 0.000 1.171 131 A CA 1.598 53.565 52.037 -0.116 0.000 0.640 131 A CB -0.389 18.700 19.000 0.148 0.000 0.811 131 A HN 0.889 nan 8.150 nan 0.000 0.451 132 E N -0.471 119.656 120.200 -0.120 0.000 2.153 132 E HA -0.233 4.154 4.350 0.061 0.000 0.194 132 E C 2.200 178.721 176.600 -0.131 0.000 0.988 132 E CA 1.351 57.691 56.400 -0.100 0.000 0.811 132 E CB -0.200 29.459 29.700 -0.068 0.000 0.746 132 E HN 0.779 nan 8.360 nan 0.000 0.466 133 Q N 0.377 120.068 119.800 -0.182 0.000 2.119 133 Q HA -0.111 4.266 4.340 0.061 0.000 0.201 133 Q C 2.509 178.381 176.000 -0.213 0.000 0.972 133 Q CA 1.525 57.220 55.803 -0.181 0.000 0.847 133 Q CB -0.154 28.478 28.738 -0.175 0.000 0.903 133 Q HN 0.320 nan 8.270 nan 0.000 0.433 134 V N 0.002 119.709 119.914 -0.344 0.000 3.078 134 V HA -0.139 4.018 4.120 0.061 0.000 0.265 134 V C 0.534 176.543 176.094 -0.142 0.000 1.122 134 V CA 0.906 63.015 62.300 -0.318 0.000 1.141 134 V CB -0.872 30.602 31.823 -0.581 0.000 0.735 134 V HN 0.219 nan 8.190 nan 0.000 0.498 135 K N 1.222 121.551 120.400 -0.118 0.000 2.307 135 K HA 0.735 5.091 4.320 0.061 0.000 0.240 135 K C 0.326 176.908 176.600 -0.030 0.000 1.214 135 K CA 0.538 56.794 56.287 -0.051 0.000 1.149 135 K CB 0.641 33.118 32.500 -0.038 0.000 1.668 135 K HN 0.360 nan 8.250 nan 0.000 0.314 136 A N 0.846 123.661 122.820 -0.009 0.000 1.784 136 A HA -0.089 4.268 4.320 0.061 0.000 0.185 136 A C 1.829 179.441 177.584 0.045 0.000 1.964 136 A CA 0.267 52.315 52.037 0.018 0.000 1.540 136 A CB -0.468 18.539 19.000 0.011 0.000 1.588 136 A HN 0.457 nan 8.150 nan 0.000 0.320 137 S N 1.110 116.838 115.700 0.047 0.000 2.370 137 S HA -0.231 4.276 4.470 0.061 0.000 0.226 137 S C 1.936 176.596 174.600 0.101 0.000 1.033 137 S CA 1.934 60.187 58.200 0.089 0.000 1.011 137 S CB -0.407 62.864 63.200 0.119 0.000 0.852 137 S HN 0.551 nan 8.310 nan 0.000 0.457 138 K N 1.065 121.513 120.400 0.079 0.000 2.057 138 K HA -0.097 4.260 4.320 0.061 0.000 0.206 138 K C 2.231 178.880 176.600 0.082 0.000 1.050 138 K CA 1.533 57.871 56.287 0.084 0.000 0.935 138 K CB -0.244 32.294 32.500 0.062 0.000 0.715 138 K HN 0.567 nan 8.250 nan 0.000 0.439 139 E N 0.292 120.532 120.200 0.066 0.000 2.110 139 E HA -0.240 4.147 4.350 0.061 0.000 0.193 139 E C 1.938 178.592 176.600 0.090 0.000 0.988 139 E CA 1.646 58.085 56.400 0.066 0.000 0.804 139 E CB -0.123 29.607 29.700 0.050 0.000 0.745 139 E HN 0.309 nan 8.360 nan 0.000 0.458 140 M N 0.442 120.106 119.600 0.107 0.000 2.077 140 M HA -0.024 4.493 4.480 0.061 0.000 0.261 140 M C 2.119 178.511 176.300 0.154 0.000 1.070 140 M CA 2.245 57.627 55.300 0.136 0.000 1.125 140 M CB -0.708 31.974 32.600 0.137 0.000 1.339 140 M HN 0.040 nan 8.290 nan 0.000 0.409 141 G N -0.185 108.711 108.800 0.161 0.000 2.446 141 G HA2 -0.228 3.768 3.960 0.061 0.000 0.217 141 G HA3 -0.228 3.768 3.960 0.061 0.000 0.217 141 G C 1.527 176.533 174.900 0.178 0.000 1.168 141 G CA 0.982 46.206 45.100 0.206 0.000 0.771 141 G HN 0.515 nan 8.290 nan 0.000 0.551 142 E N 0.265 120.534 120.200 0.115 0.000 2.070 142 E HA -0.130 4.256 4.350 0.061 0.000 0.197 142 E C 2.825 179.456 176.600 0.052 0.000 1.004 142 E CA 1.617 58.057 56.400 0.066 0.000 0.805 142 E CB -0.712 29.020 29.700 0.054 0.000 0.744 142 E HN 0.366 nan 8.360 nan 0.000 0.451 143 T N 1.801 116.402 114.554 0.079 0.000 2.708 143 T HA -0.102 4.284 4.350 0.061 0.000 0.266 143 T C 2.088 176.839 174.700 0.084 0.000 1.037 143 T CA 0.900 63.047 62.100 0.078 0.000 1.146 143 T CB -0.215 68.715 68.868 0.102 0.000 0.865 143 T HN 0.121 nan 8.240 nan 0.000 0.435 144 L N 0.387 121.693 121.223 0.138 0.000 2.141 144 L HA -0.028 4.349 4.340 0.061 0.000 0.209 144 L C 2.437 179.372 176.870 0.108 0.000 1.094 144 L CA 0.745 55.710 54.840 0.208 0.000 0.763 144 L CB -0.524 41.739 42.059 0.340 0.000 0.908 144 L HN 0.251 nan 8.230 nan 0.000 0.437 145 L N -0.485 120.684 121.223 -0.091 0.000 2.072 145 L HA -0.098 4.278 4.340 0.061 0.000 0.205 145 L C 2.709 179.424 176.870 -0.258 0.000 1.079 145 L CA 1.511 56.055 54.840 -0.493 0.000 0.752 145 L CB -0.528 41.300 42.059 -0.385 0.000 0.906 145 L HN 0.025 nan 8.230 nan 0.000 0.436 146 R N 0.407 120.846 120.500 -0.102 0.000 2.081 146 R HA 0.021 4.398 4.340 0.061 0.000 0.235 146 R C 2.272 178.562 176.300 -0.016 0.000 1.131 146 R CA 1.368 57.439 56.100 -0.048 0.000 0.960 146 R CB -1.506 28.788 30.300 -0.011 0.000 0.856 146 R HN 0.544 nan 8.270 nan 0.000 0.436 147 A N 0.425 123.249 122.820 0.007 0.000 1.877 147 A HA -0.107 4.249 4.320 0.061 0.000 0.216 147 A C 2.444 180.067 177.584 0.064 0.000 1.186 147 A CA 1.728 53.792 52.037 0.044 0.000 0.620 147 A CB -0.629 18.404 19.000 0.056 0.000 0.822 147 A HN 0.103 nan 8.150 nan 0.000 0.443 148 V N 0.118 120.050 119.914 0.028 0.000 2.427 148 V HA -0.242 3.915 4.120 0.061 0.000 0.248 148 V C 2.492 178.647 176.094 0.103 0.000 1.051 148 V CA 2.181 64.524 62.300 0.073 0.000 1.048 148 V CB -0.734 31.121 31.823 0.053 0.000 0.666 148 V HN 0.758 nan 8.190 nan 0.000 0.456 149 E N -0.094 120.097 120.200 -0.015 0.000 2.106 149 E HA -0.216 4.170 4.350 0.061 0.000 0.192 149 E C 2.420 179.041 176.600 0.034 0.000 0.984 149 E CA 1.352 57.746 56.400 -0.011 0.000 0.806 149 E CB -0.095 29.565 29.700 -0.067 0.000 0.750 149 E HN 0.520 nan 8.360 nan 0.000 0.458 150 S N -0.610 115.123 115.700 0.055 0.000 2.368 150 S HA -0.193 4.313 4.470 0.061 0.000 0.224 150 S C 1.808 176.472 174.600 0.106 0.000 1.029 150 S CA 1.277 59.513 58.200 0.060 0.000 0.988 150 S CB -0.429 62.806 63.200 0.059 0.000 0.838 150 S HN 0.579 nan 8.310 nan 0.000 0.462 151 Y N 1.512 121.844 120.300 0.054 0.000 2.242 151 Y HA 0.057 4.643 4.550 0.059 0.000 0.291 151 Y C 1.771 177.779 175.900 0.181 0.000 1.137 151 Y CA 1.411 59.601 58.100 0.149 0.000 1.181 151 Y CB -0.312 38.244 38.460 0.161 0.000 0.989 151 Y HN 0.203 nan 8.280 nan 0.000 0.527 152 L N -0.039 121.168 121.223 -0.026 0.000 2.217 152 L HA -0.157 4.220 4.340 0.061 0.000 0.211 152 L C 2.275 179.074 176.870 -0.118 0.000 1.107 152 L CA 0.797 55.545 54.840 -0.154 0.000 0.783 152 L CB -0.423 41.652 42.059 0.027 0.000 0.919 152 L HN 0.351 nan 8.230 nan 0.000 0.442 153 L N -0.333 120.847 121.223 -0.071 0.000 2.093 153 L HA -0.119 4.258 4.340 0.061 0.000 0.208 153 L C 2.742 179.547 176.870 -0.109 0.000 1.085 153 L CA 1.092 55.890 54.840 -0.070 0.000 0.755 153 L CB -0.639 41.394 42.059 -0.045 0.000 0.904 153 L HN 0.190 nan 8.230 nan 0.000 0.435 154 A N -1.741 120.987 122.820 -0.154 0.000 2.119 154 A HA -0.118 4.238 4.320 0.061 0.000 0.216 154 A C 1.743 179.098 177.584 -0.381 0.000 1.152 154 A CA 0.911 52.798 52.037 -0.249 0.000 0.708 154 A CB -0.460 18.373 19.000 -0.278 0.000 0.805 154 A HN 0.419 nan 8.150 nan 0.000 0.460 155 H N -0.270 118.635 119.070 -0.276 0.000 2.542 155 H HA 0.077 4.670 4.556 0.061 0.000 0.283 155 H C 2.021 177.232 175.328 -0.196 0.000 1.059 155 H CA 0.691 56.560 56.048 -0.298 0.000 1.162 155 H CB 0.202 29.605 29.762 -0.598 0.000 1.539 155 H HN 0.694 nan 8.280 nan 0.000 0.543 156 S N 1.039 116.703 115.700 -0.060 0.000 2.724 156 S HA -0.343 4.164 4.470 0.061 0.000 0.348 156 S C 1.407 175.993 174.600 -0.023 0.000 1.374 156 S CA 2.351 60.527 58.200 -0.040 0.000 1.101 156 S CB -0.513 62.669 63.200 -0.030 0.000 1.222 156 S HN 0.353 nan 8.310 nan 0.000 0.442 157 D N 2.856 123.251 120.400 -0.008 0.000 2.317 157 D HA 0.462 5.139 4.640 0.061 0.000 0.211 157 D C 1.130 177.431 176.300 0.002 0.000 0.966 157 D CA 1.000 55.001 54.000 0.002 0.000 0.876 157 D CB -0.491 40.316 40.800 0.011 0.000 0.927 157 D HN 0.795 nan 8.370 nan 0.000 0.519 158 A N 0.000 122.809 122.820 -0.019 0.000 2.254 158 A HA 0.000 4.357 4.320 0.061 0.000 0.244 158 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 158 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486