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 1hgc_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 6.077 127.315 121.223 0.026 0.000 2.361 2 L HA 0.518 4.876 4.340 0.030 0.000 0.278 2 L C 1.005 177.883 176.870 0.013 0.000 1.113 2 L CA 0.390 55.248 54.840 0.030 0.000 0.849 2 L CB 1.419 43.509 42.059 0.051 0.000 1.155 2 L HN 0.818 nan 8.230 nan 0.000 0.452 3 S N 3.499 119.204 115.700 0.008 0.000 2.645 3 S HA 0.374 4.862 4.470 0.030 0.000 0.266 3 S C -1.792 172.806 174.600 -0.003 0.000 1.258 3 S CA -1.203 56.997 58.200 0.001 0.000 0.990 3 S CB 1.194 64.393 63.200 -0.002 0.000 0.967 3 S HN 0.393 nan 8.310 nan 0.000 0.556 4 P HA 0.029 nan 4.420 nan 0.000 0.220 4 P C 1.346 178.638 177.300 -0.013 0.000 1.148 4 P CA 1.607 64.701 63.100 -0.010 0.000 0.803 4 P CB -0.246 31.449 31.700 -0.008 0.000 0.782 5 A N -0.176 122.638 122.820 -0.011 0.000 1.897 5 A HA -0.170 4.168 4.320 0.030 0.000 0.215 5 A C 2.023 179.599 177.584 -0.013 0.000 1.181 5 A CA 1.693 53.723 52.037 -0.012 0.000 0.620 5 A CB -1.240 17.754 19.000 -0.011 0.000 0.821 5 A HN 0.057 nan 8.150 nan 0.000 0.443 6 D N 0.152 120.546 120.400 -0.010 0.000 2.078 6 D HA -0.140 4.518 4.640 0.030 0.000 0.193 6 D C 1.922 178.205 176.300 -0.030 0.000 0.990 6 D CA 1.462 55.459 54.000 -0.006 0.000 0.827 6 D CB -0.313 40.493 40.800 0.011 0.000 0.975 6 D HN 0.448 nan 8.370 nan 0.000 0.451 7 K N 0.107 120.486 120.400 -0.036 0.000 2.063 7 K HA -0.107 4.230 4.320 0.030 0.000 0.208 7 K C 2.223 178.778 176.600 -0.075 0.000 1.048 7 K CA 1.293 57.538 56.287 -0.069 0.000 0.928 7 K CB -0.332 32.140 32.500 -0.047 0.000 0.713 7 K HN 0.083 nan 8.250 nan 0.000 0.442 8 T N 1.544 116.072 114.554 -0.043 0.000 2.708 8 T HA -0.101 4.267 4.350 0.030 0.000 0.266 8 T C 1.611 176.296 174.700 -0.026 0.000 1.037 8 T CA 1.350 63.431 62.100 -0.031 0.000 1.146 8 T CB -0.252 68.605 68.868 -0.018 0.000 0.865 8 T HN 0.206 nan 8.240 nan 0.000 0.435 9 N N 1.206 119.892 118.700 -0.023 0.000 2.104 9 N HA -0.103 4.655 4.740 0.030 0.000 0.190 9 N C 2.164 177.669 175.510 -0.008 0.000 1.024 9 N CA 1.476 54.522 53.050 -0.007 0.000 0.853 9 N CB -0.751 37.734 38.487 -0.003 0.000 1.008 9 N HN 0.474 nan 8.380 nan 0.000 0.424 10 V N -0.677 119.196 119.914 -0.069 0.000 2.453 10 V HA -0.056 4.082 4.120 0.030 0.000 0.247 10 V C 1.997 178.042 176.094 -0.081 0.000 1.048 10 V CA 1.260 63.475 62.300 -0.142 0.000 1.049 10 V CB -0.485 31.061 31.823 -0.462 0.000 0.672 10 V HN 0.079 nan 8.190 nan 0.000 0.457 11 K N 1.042 121.390 120.400 -0.086 0.000 2.063 11 K HA -0.116 4.222 4.320 0.030 0.000 0.208 11 K C 2.424 179.056 176.600 0.053 0.000 1.048 11 K CA 1.704 57.979 56.287 -0.020 0.000 0.928 11 K CB -0.597 31.881 32.500 -0.035 0.000 0.713 11 K HN 0.651 nan 8.250 nan 0.000 0.442 12 A N 1.736 124.579 122.820 0.038 0.000 1.824 12 A HA -0.159 4.178 4.320 0.030 0.000 0.215 12 A C 2.443 180.079 177.584 0.086 0.000 1.209 12 A CA 2.095 54.163 52.037 0.051 0.000 0.614 12 A CB -1.135 17.887 19.000 0.037 0.000 0.852 12 A HN 0.330 nan 8.150 nan 0.000 0.447 13 A N -1.735 121.152 122.820 0.111 0.000 1.903 13 A HA -0.276 4.062 4.320 0.030 0.000 0.219 13 A C 2.200 179.891 177.584 0.178 0.000 1.191 13 A CA 1.759 53.888 52.037 0.154 0.000 0.638 13 A CB -1.163 17.958 19.000 0.202 0.000 0.823 13 A HN 0.834 nan 8.150 nan 0.000 0.451 14 W N 0.278 121.589 121.300 0.018 0.000 2.358 14 W HA -0.144 4.535 4.660 0.031 0.000 0.303 14 W C 2.314 178.853 176.519 0.034 0.000 1.208 14 W CA 1.499 58.860 57.345 0.027 0.000 1.274 14 W CB -0.503 28.939 29.460 -0.031 0.000 1.138 14 W HN 0.435 nan 8.180 nan 0.000 0.515 15 G N 0.686 109.560 108.800 0.124 0.000 2.440 15 G HA2 -0.290 3.688 3.960 0.030 0.000 0.218 15 G HA3 -0.290 3.688 3.960 0.030 0.000 0.218 15 G C 1.548 176.429 174.900 -0.032 0.000 1.154 15 G CA 0.800 45.921 45.100 0.036 0.000 0.767 15 G HN 0.036 nan 8.290 nan 0.000 0.552 16 K N 0.290 120.683 120.400 -0.010 0.000 2.360 16 K HA 0.042 4.380 4.320 0.030 0.000 0.201 16 K C 2.495 179.082 176.600 -0.023 0.000 1.046 16 K CA 0.328 56.612 56.287 -0.004 0.000 0.945 16 K CB -0.232 32.284 32.500 0.026 0.000 0.750 16 K HN 0.324 nan 8.250 nan 0.000 0.464 17 V N 0.123 119.950 119.914 -0.146 0.000 2.379 17 V HA -0.125 4.012 4.120 0.030 0.000 0.245 17 V C 1.945 177.932 176.094 -0.178 0.000 1.044 17 V CA 1.529 63.722 62.300 -0.179 0.000 1.036 17 V CB -0.918 30.540 31.823 -0.608 0.000 0.664 17 V HN 0.537 nan 8.190 nan 0.000 0.453 18 G N 0.802 109.456 108.800 -0.243 0.000 2.699 18 G HA2 -0.461 3.517 3.960 0.030 0.000 0.351 18 G HA3 -0.461 3.517 3.960 0.030 0.000 0.351 18 G C 1.396 176.154 174.900 -0.236 0.000 1.191 18 G CA 1.434 46.430 45.100 -0.174 0.000 0.953 18 G HN 1.031 nan 8.290 nan 0.000 0.557 19 A N -1.076 121.595 122.820 -0.248 0.000 2.070 19 A HA 0.014 4.352 4.320 0.030 0.000 0.220 19 A C 1.867 179.057 177.584 -0.656 0.000 1.159 19 A CA 2.153 53.931 52.037 -0.433 0.000 0.656 19 A CB -0.525 18.179 19.000 -0.493 0.000 0.800 19 A HN 0.788 nan 8.150 nan 0.000 0.453 20 H N -1.251 117.515 119.070 -0.507 0.000 2.551 20 H HA 0.328 4.902 4.556 0.030 0.000 0.271 20 H C 2.288 177.046 175.328 -0.951 0.000 0.984 20 H CA 0.502 56.052 56.048 -0.829 0.000 1.164 20 H CB -0.102 28.806 29.762 -1.423 0.000 1.437 20 H HN 0.543 nan 8.280 nan 0.000 0.550 21 A N 1.569 124.052 122.820 -0.562 0.000 1.909 21 A HA -0.261 4.077 4.320 0.030 0.000 0.221 21 A C 2.744 180.232 177.584 -0.159 0.000 1.223 21 A CA 2.160 53.991 52.037 -0.343 0.000 0.658 21 A CB -1.372 17.509 19.000 -0.199 0.000 0.831 21 A HN 0.484 nan 8.150 nan 0.000 0.462 22 G N -0.983 107.729 108.800 -0.145 0.000 2.491 22 G HA2 -0.259 3.718 3.960 0.030 0.000 0.218 22 G HA3 -0.259 3.718 3.960 0.030 0.000 0.218 22 G C 1.343 176.204 174.900 -0.065 0.000 1.180 22 G CA 1.434 46.493 45.100 -0.068 0.000 0.774 22 G HN 0.527 nan 8.290 nan 0.000 0.562 23 E N 0.002 120.115 120.200 -0.145 0.000 2.097 23 E HA -0.132 4.235 4.350 0.030 0.000 0.196 23 E C 2.299 178.917 176.600 0.031 0.000 1.000 23 E CA 1.090 57.442 56.400 -0.079 0.000 0.804 23 E CB -0.413 29.217 29.700 -0.115 0.000 0.740 23 E HN 0.579 nan 8.360 nan 0.000 0.454 24 Y N -0.254 119.972 120.300 -0.122 0.000 2.263 24 Y HA 0.064 4.632 4.550 0.029 0.000 0.292 24 Y C 2.427 178.282 175.900 -0.075 0.000 1.130 24 Y CA 0.914 58.907 58.100 -0.177 0.000 1.179 24 Y CB -1.248 37.083 38.460 -0.215 0.000 0.998 24 Y HN 0.111 nan 8.280 nan 0.000 0.532 25 G N -0.109 108.773 108.800 0.138 0.000 2.459 25 G HA2 -0.237 3.741 3.960 0.030 0.000 0.217 25 G HA3 -0.237 3.741 3.960 0.030 0.000 0.217 25 G C 1.979 176.910 174.900 0.050 0.000 1.183 25 G CA 1.406 46.565 45.100 0.099 0.000 0.776 25 G HN 0.454 nan 8.290 nan 0.000 0.552 26 A N 0.507 123.360 122.820 0.055 0.000 1.933 26 A HA -0.020 4.318 4.320 0.030 0.000 0.218 26 A C 2.166 179.776 177.584 0.044 0.000 1.175 26 A CA 2.020 54.095 52.037 0.063 0.000 0.628 26 A CB -0.428 18.619 19.000 0.079 0.000 0.814 26 A HN 0.509 nan 8.150 nan 0.000 0.444 27 E N -0.139 120.085 120.200 0.040 0.000 2.150 27 E HA -0.074 4.294 4.350 0.030 0.000 0.193 27 E C 2.087 178.668 176.600 -0.032 0.000 0.985 27 E CA 0.860 57.268 56.400 0.014 0.000 0.814 27 E CB -0.228 29.481 29.700 0.015 0.000 0.752 27 E HN 0.540 nan 8.360 nan 0.000 0.466 28 A N 1.167 123.964 122.820 -0.038 0.000 1.877 28 A HA -0.153 4.184 4.320 0.030 0.000 0.216 28 A C 2.190 179.686 177.584 -0.145 0.000 1.186 28 A CA 1.123 53.117 52.037 -0.072 0.000 0.620 28 A CB -0.695 18.284 19.000 -0.035 0.000 0.822 28 A HN 0.304 nan 8.150 nan 0.000 0.443 29 L N -0.932 120.184 121.223 -0.179 0.000 2.012 29 L HA -0.222 4.136 4.340 0.030 0.000 0.210 29 L C 2.701 179.279 176.870 -0.488 0.000 1.073 29 L CA 1.921 56.505 54.840 -0.426 0.000 0.748 29 L CB -0.499 41.391 42.059 -0.280 0.000 0.891 29 L HN 0.549 nan 8.230 nan 0.000 0.431 30 E N 0.099 120.217 120.200 -0.137 0.000 2.106 30 E HA -0.210 4.158 4.350 0.030 0.000 0.192 30 E C 2.351 178.931 176.600 -0.034 0.000 0.984 30 E CA 0.926 57.329 56.400 0.005 0.000 0.806 30 E CB 0.165 29.878 29.700 0.022 0.000 0.750 30 E HN 0.384 nan 8.360 nan 0.000 0.458 31 R N -0.088 120.367 120.500 -0.076 0.000 2.090 31 R HA -0.053 4.305 4.340 0.030 0.000 0.228 31 R C 2.464 178.745 176.300 -0.031 0.000 1.110 31 R CA 1.347 57.411 56.100 -0.061 0.000 0.973 31 R CB -0.234 30.026 30.300 -0.067 0.000 0.869 31 R HN 0.273 nan 8.270 nan 0.000 0.440 32 M N 0.056 119.624 119.600 -0.054 0.000 2.132 32 M HA -0.137 4.361 4.480 0.030 0.000 0.263 32 M C 1.225 177.593 176.300 0.113 0.000 1.065 32 M CA 1.713 57.064 55.300 0.084 0.000 1.122 32 M CB 0.014 32.540 32.600 -0.122 0.000 1.365 32 M HN 0.017 nan 8.290 nan 0.000 0.411 33 F N 0.798 120.783 119.950 0.058 0.000 2.171 33 F HA -0.170 4.373 4.527 0.027 0.000 0.300 33 F C 2.072 177.879 175.800 0.011 0.000 1.090 33 F CA 1.300 59.316 58.000 0.028 0.000 1.293 33 F CB -0.957 38.029 39.000 -0.024 0.000 1.013 33 F HN 0.167 nan 8.300 nan 0.000 0.486 34 L N -1.701 119.616 121.223 0.156 0.000 2.162 34 L HA -0.087 4.271 4.340 0.030 0.000 0.205 34 L C 2.323 179.140 176.870 -0.089 0.000 1.086 34 L CA 0.874 55.733 54.840 0.031 0.000 0.778 34 L CB -0.597 41.458 42.059 -0.007 0.000 0.928 34 L HN -0.021 nan 8.230 nan 0.000 0.446 35 S N -0.557 115.012 115.700 -0.219 0.000 2.395 35 S HA 0.059 4.547 4.470 0.030 0.000 0.225 35 S C 0.302 174.386 174.600 -0.861 0.000 1.027 35 S CA 0.776 58.594 58.200 -0.636 0.000 0.965 35 S CB 0.058 62.685 63.200 -0.954 0.000 0.812 35 S HN 0.181 nan 8.310 nan 0.000 0.482 36 F N 1.415 121.409 119.950 0.075 0.000 2.550 36 F HA 0.383 4.929 4.527 0.031 0.000 0.348 36 F C -2.142 173.737 175.800 0.131 0.000 1.219 36 F CA -2.394 55.659 58.000 0.088 0.000 1.203 36 F CB 1.171 40.216 39.000 0.075 0.000 1.436 36 F HN -0.039 nan 8.300 nan 0.000 0.541 37 P HA -0.156 nan 4.420 nan 0.000 0.225 37 P C 1.563 178.977 177.300 0.190 0.000 1.148 37 P CA 1.420 64.629 63.100 0.182 0.000 0.779 37 P CB -0.155 31.603 31.700 0.097 0.000 0.780 38 T N -3.000 111.678 114.554 0.207 0.000 2.995 38 T HA -0.106 4.261 4.350 0.030 0.000 0.269 38 T C 1.749 176.594 174.700 0.241 0.000 1.091 38 T CA 1.814 64.020 62.100 0.176 0.000 1.128 38 T CB -1.683 67.280 68.868 0.158 0.000 0.891 38 T HN 0.230 nan 8.240 nan 0.000 0.492 39 T N 0.064 114.825 114.554 0.345 0.000 2.962 39 T HA 0.041 4.408 4.350 0.030 0.000 0.270 39 T C 1.791 176.854 174.700 0.605 0.000 1.088 39 T CA 0.760 63.151 62.100 0.485 0.000 1.127 39 T CB -0.481 68.621 68.868 0.391 0.000 0.883 39 T HN 0.455 nan 8.240 nan 0.000 0.493 40 K N 1.436 122.080 120.400 0.406 0.000 2.283 40 K HA -0.043 4.295 4.320 0.030 0.000 0.202 40 K C 2.582 179.267 176.600 0.141 0.000 1.048 40 K CA 1.474 57.885 56.287 0.207 0.000 0.948 40 K CB -0.471 32.035 32.500 0.010 0.000 0.742 40 K HN 0.677 nan 8.250 nan 0.000 0.458 41 T N -1.630 112.951 114.554 0.046 0.000 2.946 41 T HA -0.185 4.183 4.350 0.030 0.000 0.271 41 T C 1.421 175.941 174.700 -0.299 0.000 1.104 41 T CA 1.046 63.040 62.100 -0.176 0.000 1.114 41 T CB -0.318 68.370 68.868 -0.300 0.000 0.867 41 T HN 0.199 nan 8.240 nan 0.000 0.513 42 Y N -0.122 120.216 120.300 0.063 0.000 2.500 42 Y HA 0.424 4.987 4.550 0.021 0.000 0.270 42 Y C 0.525 176.160 175.900 -0.441 0.000 1.134 42 Y CA -0.843 57.159 58.100 -0.163 0.000 1.293 42 Y CB 0.212 38.551 38.460 -0.203 0.000 1.063 42 Y HN 0.246 nan 8.280 nan 0.000 0.534 43 F N 0.022 119.959 119.950 -0.023 0.000 2.688 43 F HA 0.357 4.903 4.527 0.031 0.000 0.376 43 F C -1.853 173.832 175.800 -0.192 0.000 1.428 43 F CA -2.370 55.440 58.000 -0.317 0.000 1.156 43 F CB 0.489 39.075 39.000 -0.691 0.000 1.141 43 F HN -0.130 nan 8.300 nan 0.000 0.521 44 P HA -0.173 nan 4.420 nan 0.000 0.226 44 P C 1.069 178.470 177.300 0.167 0.000 1.153 44 P CA 1.578 64.744 63.100 0.110 0.000 0.777 44 P CB -0.145 31.599 31.700 0.072 0.000 0.794 45 H N -3.318 115.807 119.070 0.092 0.000 2.551 45 H HA 0.234 4.808 4.556 0.029 0.000 0.271 45 H C -0.035 175.485 175.328 0.319 0.000 0.984 45 H CA -0.648 55.492 56.048 0.154 0.000 1.164 45 H CB -0.631 29.212 29.762 0.135 0.000 1.437 45 H HN -0.017 nan 8.280 nan 0.000 0.550 46 F N 2.171 121.934 119.950 -0.311 0.000 2.432 46 F HA 0.245 4.792 4.527 0.034 0.000 0.329 46 F C 0.314 176.038 175.800 -0.126 0.000 1.076 46 F CA -1.944 55.916 58.000 -0.232 0.000 1.018 46 F CB 1.510 40.393 39.000 -0.194 0.000 1.201 46 F HN 0.057 nan 8.300 nan 0.000 0.489 47 D N 2.116 122.548 120.400 0.053 0.000 2.312 47 D HA 0.248 4.906 4.640 0.030 0.000 0.252 47 D C 0.146 176.461 176.300 0.025 0.000 1.150 47 D CA 0.108 54.117 54.000 0.015 0.000 0.870 47 D CB 0.630 41.423 40.800 -0.012 0.000 1.153 47 D HN 0.501 nan 8.370 nan 0.000 0.457 48 L N 2.727 123.938 121.223 -0.021 0.000 2.667 48 L HA 0.137 4.495 4.340 0.030 0.000 0.232 48 L C 0.884 177.760 176.870 0.009 0.000 1.138 48 L CA -0.342 54.455 54.840 -0.071 0.000 0.921 48 L CB -0.300 41.566 42.059 -0.321 0.000 1.180 48 L HN 0.447 nan 8.230 nan 0.000 0.487 49 S N -1.429 114.289 115.700 0.030 0.000 2.580 49 S HA -0.037 4.451 4.470 0.030 0.000 0.266 49 S C 0.197 174.879 174.600 0.137 0.000 1.354 49 S CA -0.397 57.844 58.200 0.069 0.000 1.008 49 S CB 0.485 63.711 63.200 0.044 0.000 0.898 49 S HN 0.266 nan 8.310 nan 0.000 0.555 50 H N 0.921 120.008 119.070 0.028 0.000 3.004 50 H HA 0.348 4.922 4.556 0.030 0.000 0.316 50 H C 1.534 176.879 175.328 0.029 0.000 1.014 50 H CA 0.812 56.882 56.048 0.037 0.000 1.454 50 H CB -0.307 29.473 29.762 0.031 0.000 1.472 50 H HN 1.287 nan 8.280 nan 0.000 0.571 51 G N 3.816 112.773 108.800 0.262 0.000 2.176 51 G HA2 -0.278 3.700 3.960 0.030 0.000 0.252 51 G HA3 -0.278 3.700 3.960 0.030 0.000 0.252 51 G C 0.425 175.332 174.900 0.012 0.000 1.024 51 G CA 0.613 45.705 45.100 -0.013 0.000 0.755 51 G HN 1.055 nan 8.290 nan 0.000 0.507 52 S N -0.709 115.031 115.700 0.066 0.000 2.579 52 S HA 0.657 5.144 4.470 0.030 0.000 0.275 52 S C 1.703 176.307 174.600 0.007 0.000 1.345 52 S CA 0.544 58.756 58.200 0.020 0.000 1.031 52 S CB 1.724 64.939 63.200 0.025 0.000 0.892 52 S HN 1.714 nan 8.310 nan 0.000 0.529 53 A N 2.029 124.827 122.820 -0.036 0.000 2.021 53 A HA 0.048 4.386 4.320 0.030 0.000 0.216 53 A C 2.287 179.820 177.584 -0.086 0.000 1.163 53 A CA 0.857 52.867 52.037 -0.045 0.000 0.676 53 A CB -0.715 18.253 19.000 -0.053 0.000 0.818 53 A HN 0.928 nan 8.150 nan 0.000 0.453 54 Q N -0.377 119.309 119.800 -0.191 0.000 1.990 54 Q HA -0.119 4.239 4.340 0.030 0.000 0.200 54 Q C 2.166 178.033 176.000 -0.221 0.000 0.980 54 Q CA 1.806 57.323 55.803 -0.476 0.000 0.832 54 Q CB -0.336 27.853 28.738 -0.914 0.000 0.897 54 Q HN 0.449 nan 8.270 nan 0.000 0.427 55 V N 1.552 121.480 119.914 0.024 0.000 2.252 55 V HA -0.332 3.806 4.120 0.030 0.000 0.249 55 V C 2.157 178.378 176.094 0.212 0.000 1.056 55 V CA 1.960 64.438 62.300 0.296 0.000 1.022 55 V CB -0.568 31.426 31.823 0.285 0.000 0.641 55 V HN 0.337 nan 8.190 nan 0.000 0.445 56 K N 0.081 120.549 120.400 0.113 0.000 2.001 56 K HA -0.188 4.150 4.320 0.030 0.000 0.214 56 K C 2.283 178.933 176.600 0.084 0.000 1.050 56 K CA 1.793 58.129 56.287 0.082 0.000 0.934 56 K CB -0.909 31.617 32.500 0.042 0.000 0.718 56 K HN 0.564 nan 8.250 nan 0.000 0.443 57 G N 0.480 109.319 108.800 0.066 0.000 2.446 57 G HA2 -0.316 3.662 3.960 0.030 0.000 0.217 57 G HA3 -0.316 3.662 3.960 0.030 0.000 0.217 57 G C 1.340 176.338 174.900 0.162 0.000 1.168 57 G CA 1.407 46.555 45.100 0.080 0.000 0.771 57 G HN 0.367 nan 8.290 nan 0.000 0.551 58 H N 0.862 120.028 119.070 0.160 0.000 2.387 58 H HA -0.008 4.566 4.556 0.030 0.000 0.299 58 H C 2.691 178.139 175.328 0.200 0.000 1.090 58 H CA 1.751 57.969 56.048 0.283 0.000 1.332 58 H CB -0.583 29.530 29.762 0.585 0.000 1.386 58 H HN 0.247 nan 8.280 nan 0.000 0.516 59 G N 0.469 109.335 108.800 0.111 0.000 2.491 59 G HA2 -0.347 3.631 3.960 0.030 0.000 0.218 59 G HA3 -0.347 3.631 3.960 0.030 0.000 0.218 59 G C 1.722 176.630 174.900 0.014 0.000 1.180 59 G CA 0.900 46.023 45.100 0.038 0.000 0.774 59 G HN 0.414 nan 8.290 nan 0.000 0.562 60 K N 0.496 120.914 120.400 0.029 0.000 2.147 60 K HA -0.073 4.265 4.320 0.030 0.000 0.205 60 K C 2.498 179.117 176.600 0.032 0.000 1.049 60 K CA 1.224 57.529 56.287 0.030 0.000 0.936 60 K CB -0.155 32.361 32.500 0.027 0.000 0.722 60 K HN 0.242 nan 8.250 nan 0.000 0.446 61 K N 0.104 120.506 120.400 0.003 0.000 1.985 61 K HA -0.123 4.215 4.320 0.030 0.000 0.210 61 K C 2.040 178.635 176.600 -0.007 0.000 1.047 61 K CA 1.609 57.898 56.287 0.004 0.000 0.932 61 K CB -0.136 32.358 32.500 -0.011 0.000 0.716 61 K HN -0.058 nan 8.250 nan 0.000 0.439 62 V N 1.341 121.196 119.914 -0.098 0.000 2.287 62 V HA -0.303 3.835 4.120 0.030 0.000 0.248 62 V C 2.319 178.457 176.094 0.073 0.000 1.053 62 V CA 2.078 64.358 62.300 -0.034 0.000 1.027 62 V CB -0.823 30.941 31.823 -0.099 0.000 0.646 62 V HN 0.421 nan 8.190 nan 0.000 0.447 63 A N 0.156 123.046 122.820 0.116 0.000 1.873 63 A HA -0.315 4.023 4.320 0.030 0.000 0.218 63 A C 2.009 179.767 177.584 0.290 0.000 1.193 63 A CA 2.321 54.515 52.037 0.262 0.000 0.629 63 A CB -0.835 18.279 19.000 0.190 0.000 0.826 63 A HN 0.554 nan 8.150 nan 0.000 0.447 64 D N -0.137 120.368 120.400 0.175 0.000 2.182 64 D HA -0.060 4.598 4.640 0.030 0.000 0.201 64 D C 2.168 178.552 176.300 0.141 0.000 0.986 64 D CA 1.466 55.562 54.000 0.161 0.000 0.847 64 D CB -0.424 40.440 40.800 0.108 0.000 0.942 64 D HN 0.465 nan 8.370 nan 0.000 0.467 65 A N 0.517 123.401 122.820 0.106 0.000 1.930 65 A HA -0.121 4.217 4.320 0.030 0.000 0.217 65 A C 2.092 179.704 177.584 0.047 0.000 1.175 65 A CA 0.751 52.834 52.037 0.077 0.000 0.627 65 A CB -0.509 18.532 19.000 0.067 0.000 0.815 65 A HN 0.128 nan 8.150 nan 0.000 0.443 66 L N -0.183 121.053 121.223 0.021 0.000 2.046 66 L HA -0.111 4.247 4.340 0.030 0.000 0.208 66 L C 2.664 179.382 176.870 -0.253 0.000 1.077 66 L CA 2.348 57.103 54.840 -0.142 0.000 0.747 66 L CB -1.390 40.534 42.059 -0.224 0.000 0.896 66 L HN 0.370 nan 8.230 nan 0.000 0.432 67 T N -0.828 113.726 114.554 0.001 0.000 2.746 67 T HA -0.201 4.167 4.350 0.030 0.000 0.267 67 T C 1.700 176.434 174.700 0.058 0.000 1.039 67 T CA 1.616 63.797 62.100 0.135 0.000 1.142 67 T CB -0.272 68.855 68.868 0.431 0.000 0.866 67 T HN 0.369 nan 8.240 nan 0.000 0.444 68 N N 1.275 120.040 118.700 0.108 0.000 2.223 68 N HA -0.025 4.733 4.740 0.030 0.000 0.185 68 N C 1.809 177.441 175.510 0.205 0.000 1.016 68 N CA 1.378 54.536 53.050 0.179 0.000 0.863 68 N CB -0.325 38.262 38.487 0.165 0.000 0.983 68 N HN 0.342 nan 8.380 nan 0.000 0.429 69 A N -0.060 122.828 122.820 0.113 0.000 1.897 69 A HA -0.003 4.334 4.320 0.030 0.000 0.215 69 A C 2.367 180.023 177.584 0.120 0.000 1.181 69 A CA 1.388 53.518 52.037 0.156 0.000 0.620 69 A CB -0.816 18.267 19.000 0.138 0.000 0.821 69 A HN 0.172 nan 8.150 nan 0.000 0.443 70 V N 0.120 120.003 119.914 -0.052 0.000 2.287 70 V HA -0.290 3.848 4.120 0.030 0.000 0.248 70 V C 3.056 179.045 176.094 -0.174 0.000 1.053 70 V CA 2.050 64.190 62.300 -0.265 0.000 1.027 70 V CB -1.341 30.221 31.823 -0.435 0.000 0.646 70 V HN 0.604 nan 8.190 nan 0.000 0.447 71 A N -0.964 121.757 122.820 -0.164 0.000 1.933 71 A HA -0.194 4.144 4.320 0.030 0.000 0.218 71 A C 1.687 178.936 177.584 -0.558 0.000 1.175 71 A CA 1.552 53.387 52.037 -0.337 0.000 0.628 71 A CB -0.521 18.268 19.000 -0.352 0.000 0.814 71 A HN 0.731 nan 8.150 nan 0.000 0.444 72 H N -1.088 117.986 119.070 0.007 0.000 2.507 72 H HA 0.234 4.808 4.556 0.030 0.000 0.281 72 H C 1.326 176.666 175.328 0.019 0.000 1.160 72 H CA 0.167 56.223 56.048 0.013 0.000 0.981 72 H CB 0.064 29.837 29.762 0.018 0.000 1.665 72 H HN 0.231 nan 8.280 nan 0.000 0.554 73 V N 0.755 120.694 119.914 0.041 0.000 2.546 73 V HA -0.228 3.910 4.120 0.030 0.000 0.254 73 V C 1.335 177.464 176.094 0.059 0.000 1.076 73 V CA 2.069 64.400 62.300 0.051 0.000 1.087 73 V CB 0.068 31.869 31.823 -0.037 0.000 0.674 73 V HN 0.450 nan 8.190 nan 0.000 0.470 74 D N -0.971 119.459 120.400 0.049 0.000 2.339 74 D HA 0.040 4.698 4.640 0.030 0.000 0.217 74 D C 0.537 176.868 176.300 0.051 0.000 1.050 74 D CA 0.728 54.753 54.000 0.042 0.000 0.856 74 D CB 0.436 41.253 40.800 0.028 0.000 0.922 74 D HN 0.558 nan 8.370 nan 0.000 0.518 75 D N -0.361 120.084 120.400 0.075 0.000 2.914 75 D HA 0.116 4.774 4.640 0.030 0.000 0.349 75 D C 1.650 177.985 176.300 0.057 0.000 1.540 75 D CA -0.068 53.968 54.000 0.060 0.000 0.778 75 D CB 0.189 41.029 40.800 0.067 0.000 1.213 75 D HN -0.195 nan 8.370 nan 0.000 0.451 76 M N 0.232 119.871 119.600 0.063 0.000 2.089 76 M HA -0.111 4.387 4.480 0.030 0.000 0.257 76 M C -0.763 175.541 176.300 0.007 0.000 1.071 76 M CA 1.903 57.233 55.300 0.050 0.000 1.096 76 M CB -1.560 31.064 32.600 0.040 0.000 1.330 76 M HN 0.108 nan 8.290 nan 0.000 0.403 77 P HA -0.159 nan 4.420 nan 0.000 0.217 77 P C 0.467 177.755 177.300 -0.019 0.000 1.151 77 P CA 1.642 64.731 63.100 -0.019 0.000 0.849 77 P CB -0.352 31.338 31.700 -0.017 0.000 0.787 78 N N -1.074 117.615 118.700 -0.018 0.000 2.368 78 N HA 0.052 4.810 4.740 0.030 0.000 0.176 78 N C 1.767 177.241 175.510 -0.061 0.000 1.021 78 N CA 0.703 53.734 53.050 -0.032 0.000 0.888 78 N CB -0.472 37.997 38.487 -0.030 0.000 0.995 78 N HN 0.010 nan 8.380 nan 0.000 0.437 79 A N 0.619 123.397 122.820 -0.069 0.000 1.969 79 A HA 0.026 4.364 4.320 0.030 0.000 0.218 79 A C 1.570 179.123 177.584 -0.051 0.000 1.169 79 A CA 1.001 52.964 52.037 -0.122 0.000 0.635 79 A CB -0.289 18.663 19.000 -0.079 0.000 0.810 79 A HN 0.215 nan 8.150 nan 0.000 0.445 80 L N 0.161 121.371 121.223 -0.022 0.000 2.857 80 L HA 0.069 4.427 4.340 0.030 0.000 0.249 80 L C 2.182 179.051 176.870 -0.002 0.000 1.172 80 L CA 0.557 55.393 54.840 -0.006 0.000 0.980 80 L CB 0.089 42.138 42.059 -0.017 0.000 1.299 80 L HN 0.464 nan 8.230 nan 0.000 0.535 81 S N 1.025 116.720 115.700 -0.008 0.000 2.365 81 S HA -0.285 4.203 4.470 0.030 0.000 0.225 81 S C 2.217 176.826 174.600 0.015 0.000 1.039 81 S CA 1.249 59.449 58.200 -0.000 0.000 1.033 81 S CB -0.362 62.838 63.200 -0.001 0.000 0.887 81 S HN 0.393 nan 8.310 nan 0.000 0.447 82 A N 1.508 124.341 122.820 0.021 0.000 1.908 82 A HA 0.023 4.361 4.320 0.030 0.000 0.218 82 A C 2.266 179.884 177.584 0.056 0.000 1.181 82 A CA 1.699 53.758 52.037 0.036 0.000 0.627 82 A CB -0.867 18.154 19.000 0.034 0.000 0.818 82 A HN 0.492 nan 8.150 nan 0.000 0.445 83 L N 0.163 121.433 121.223 0.078 0.000 2.156 83 L HA -0.062 4.296 4.340 0.030 0.000 0.208 83 L C 2.663 179.655 176.870 0.203 0.000 1.095 83 L CA 2.207 57.145 54.840 0.163 0.000 0.770 83 L CB -0.391 41.758 42.059 0.149 0.000 0.914 83 L HN 0.401 nan 8.230 nan 0.000 0.439 84 S N -1.124 114.624 115.700 0.079 0.000 2.406 84 S HA -0.129 4.359 4.470 0.030 0.000 0.228 84 S C 1.575 176.155 174.600 -0.033 0.000 1.020 84 S CA 0.948 59.172 58.200 0.040 0.000 0.965 84 S CB -0.396 62.791 63.200 -0.021 0.000 0.798 84 S HN 0.439 nan 8.310 nan 0.000 0.488 85 D N 1.697 122.062 120.400 -0.058 0.000 2.084 85 D HA -0.071 4.587 4.640 0.030 0.000 0.194 85 D C 1.962 178.141 176.300 -0.203 0.000 0.990 85 D CA 0.844 54.740 54.000 -0.174 0.000 0.826 85 D CB -0.427 40.385 40.800 0.020 0.000 0.971 85 D HN 0.259 nan 8.370 nan 0.000 0.453 86 L N 0.542 121.742 121.223 -0.038 0.000 1.989 86 L HA -0.213 4.145 4.340 0.030 0.000 0.211 86 L C 2.216 179.022 176.870 -0.108 0.000 1.071 86 L CA 1.915 56.724 54.840 -0.052 0.000 0.749 86 L CB -0.462 41.582 42.059 -0.025 0.000 0.890 86 L HN 0.034 nan 8.230 nan 0.000 0.431 87 H N -0.729 118.342 119.070 0.002 0.000 2.357 87 H HA 0.008 4.580 4.556 0.027 0.000 0.301 87 H C 2.160 177.406 175.328 -0.136 0.000 1.082 87 H CA 1.534 57.634 56.048 0.086 0.000 1.342 87 H CB -0.405 29.555 29.762 0.331 0.000 1.389 87 H HN 0.518 nan 8.280 nan 0.000 0.511 88 A N 0.353 123.058 122.820 -0.192 0.000 1.898 88 A HA -0.156 4.182 4.320 0.030 0.000 0.216 88 A C 1.420 178.697 177.584 -0.512 0.000 1.181 88 A CA 1.698 53.305 52.037 -0.717 0.000 0.620 88 A CB -0.189 18.552 19.000 -0.431 0.000 0.819 88 A HN 0.467 nan 8.150 nan 0.000 0.442 89 H N -1.932 117.034 119.070 -0.172 0.000 2.639 89 H HA 0.223 4.795 4.556 0.026 0.000 0.267 89 H C 1.701 176.963 175.328 -0.111 0.000 0.958 89 H CA 1.163 57.132 56.048 -0.132 0.000 1.221 89 H CB 0.303 30.021 29.762 -0.073 0.000 1.446 89 H HN 0.562 nan 8.280 nan 0.000 0.512 90 K N 0.478 120.871 120.400 -0.012 0.000 2.312 90 K HA 0.166 4.504 4.320 0.030 0.000 0.206 90 K C 1.838 178.395 176.600 -0.073 0.000 1.121 90 K CA 0.041 56.306 56.287 -0.036 0.000 0.923 90 K CB 0.545 33.024 32.500 -0.034 0.000 1.162 90 K HN -0.015 nan 8.250 nan 0.000 0.478 91 L N 0.822 121.978 121.223 -0.111 0.000 2.023 91 L HA 0.026 4.384 4.340 0.030 0.000 0.205 91 L C 0.449 177.296 176.870 -0.038 0.000 1.073 91 L CA 0.871 55.646 54.840 -0.108 0.000 0.745 91 L CB -0.333 41.599 42.059 -0.212 0.000 0.900 91 L HN 0.251 nan 8.230 nan 0.000 0.435 92 R N -0.452 119.998 120.500 -0.083 0.000 3.333 92 R HA -0.130 4.228 4.340 0.030 0.000 0.256 92 R C -0.659 175.726 176.300 0.142 0.000 1.010 92 R CA -0.157 55.882 56.100 -0.103 0.000 0.680 92 R CB -2.133 28.117 30.300 -0.082 0.000 1.102 92 R HN 0.081 nan 8.270 nan 0.000 0.440 93 V N 0.831 120.857 119.914 0.186 0.000 2.637 93 V HA -0.010 4.128 4.120 0.030 0.000 0.296 93 V C 1.252 177.522 176.094 0.292 0.000 1.046 93 V CA -0.158 62.107 62.300 -0.057 0.000 1.066 93 V CB 1.078 32.681 31.823 -0.368 0.000 0.968 93 V HN 0.250 nan 8.190 nan 0.000 0.483 94 D N 6.154 126.704 120.400 0.249 0.000 2.450 94 D HA 0.036 4.694 4.640 0.030 0.000 0.247 94 D C -1.510 174.915 176.300 0.208 0.000 1.162 94 D CA -1.173 52.994 54.000 0.278 0.000 0.879 94 D CB 1.785 42.743 40.800 0.264 0.000 1.163 94 D HN 0.277 nan 8.370 nan 0.000 0.472 95 P HA -0.203 nan 4.420 nan 0.000 0.218 95 P C 1.485 178.859 177.300 0.124 0.000 1.150 95 P CA 0.488 63.627 63.100 0.064 0.000 0.841 95 P CB 0.222 31.831 31.700 -0.152 0.000 0.784 96 V N -0.532 119.426 119.914 0.073 0.000 2.720 96 V HA -0.261 3.877 4.120 0.030 0.000 0.256 96 V C 1.483 177.578 176.094 0.001 0.000 1.082 96 V CA 2.113 64.432 62.300 0.032 0.000 1.101 96 V CB -1.225 30.616 31.823 0.030 0.000 0.693 96 V HN 0.134 nan 8.190 nan 0.000 0.479 97 N N -0.606 118.092 118.700 -0.004 0.000 2.396 97 N HA -0.019 4.739 4.740 0.030 0.000 0.180 97 N C 1.441 176.808 175.510 -0.239 0.000 1.028 97 N CA 1.157 54.124 53.050 -0.139 0.000 0.893 97 N CB -0.246 38.110 38.487 -0.218 0.000 0.967 97 N HN 0.532 nan 8.380 nan 0.000 0.440 98 F N 1.530 121.395 119.950 -0.142 0.000 2.269 98 F HA -0.072 4.469 4.527 0.023 0.000 0.301 98 F C 1.957 177.671 175.800 -0.144 0.000 1.082 98 F CA 1.022 58.929 58.000 -0.155 0.000 1.360 98 F CB -0.012 38.874 39.000 -0.191 0.000 1.041 98 F HN -0.001 nan 8.300 nan 0.000 0.512 99 K N 0.022 120.420 120.400 -0.004 0.000 2.103 99 K HA -0.041 4.296 4.320 0.030 0.000 0.204 99 K C 1.968 178.481 176.600 -0.144 0.000 1.052 99 K CA 1.035 57.285 56.287 -0.061 0.000 0.945 99 K CB -0.317 32.136 32.500 -0.079 0.000 0.722 99 K HN 0.307 nan 8.250 nan 0.000 0.443 100 L N 0.746 121.808 121.223 -0.269 0.000 2.109 100 L HA -0.127 4.231 4.340 0.030 0.000 0.207 100 L C 2.411 179.146 176.870 -0.225 0.000 1.086 100 L CA 0.405 54.947 54.840 -0.496 0.000 0.760 100 L CB -0.423 41.221 42.059 -0.691 0.000 0.910 100 L HN 0.132 nan 8.230 nan 0.000 0.437 101 L N -0.515 120.605 121.223 -0.172 0.000 2.072 101 L HA -0.100 4.258 4.340 0.030 0.000 0.205 101 L C 2.563 179.401 176.870 -0.054 0.000 1.079 101 L CA 1.667 56.434 54.840 -0.123 0.000 0.752 101 L CB -0.570 41.383 42.059 -0.177 0.000 0.906 101 L HN 0.035 nan 8.230 nan 0.000 0.436 102 S N -1.044 114.636 115.700 -0.032 0.000 2.359 102 S HA -0.271 4.216 4.470 0.030 0.000 0.224 102 S C 1.969 176.606 174.600 0.063 0.000 1.035 102 S CA 1.404 59.611 58.200 0.013 0.000 1.018 102 S CB -0.697 62.514 63.200 0.018 0.000 0.876 102 S HN 0.702 nan 8.310 nan 0.000 0.448 103 H N 0.034 119.095 119.070 -0.015 0.000 2.319 103 H HA -0.135 4.439 4.556 0.030 0.000 0.299 103 H C 2.052 177.404 175.328 0.040 0.000 1.092 103 H CA 1.815 57.879 56.048 0.027 0.000 1.302 103 H CB -0.325 29.450 29.762 0.021 0.000 1.373 103 H HN 0.406 nan 8.280 nan 0.000 0.497 104 C N 0.610 119.862 119.300 -0.081 0.000 2.435 104 C HA -0.092 4.386 4.460 0.030 0.000 0.279 104 C C 2.846 177.760 174.990 -0.125 0.000 1.321 104 C CA 0.275 59.221 59.018 -0.120 0.000 1.752 104 C CB -1.015 26.723 27.740 -0.003 0.000 1.959 104 C HN 0.493 nan 8.230 nan 0.000 0.500 105 L N -0.252 120.930 121.223 -0.068 0.000 2.179 105 L HA 0.052 4.410 4.340 0.030 0.000 0.208 105 L C 2.123 178.964 176.870 -0.048 0.000 1.096 105 L CA 1.467 56.297 54.840 -0.017 0.000 0.779 105 L CB -0.813 41.272 42.059 0.043 0.000 0.922 105 L HN 0.148 nan 8.230 nan 0.000 0.443 106 L N -1.737 119.438 121.223 -0.081 0.000 2.044 106 L HA -0.107 4.250 4.340 0.030 0.000 0.205 106 L C 2.443 179.099 176.870 -0.358 0.000 1.075 106 L CA 1.385 56.154 54.840 -0.118 0.000 0.747 106 L CB -0.709 41.355 42.059 0.009 0.000 0.903 106 L HN 0.014 nan 8.230 nan 0.000 0.435 107 V N -1.103 118.597 119.914 -0.356 0.000 2.237 107 V HA -0.324 3.814 4.120 0.030 0.000 0.245 107 V C 2.441 178.337 176.094 -0.329 0.000 1.046 107 V CA 2.191 64.271 62.300 -0.366 0.000 1.007 107 V CB -1.010 30.609 31.823 -0.341 0.000 0.638 107 V HN 0.472 nan 8.190 nan 0.000 0.445 108 T N 0.669 115.076 114.554 -0.244 0.000 2.592 108 T HA -0.280 4.088 4.350 0.030 0.000 0.267 108 T C 1.855 176.384 174.700 -0.285 0.000 1.060 108 T CA 2.210 64.191 62.100 -0.199 0.000 1.167 108 T CB -0.455 68.307 68.868 -0.177 0.000 0.863 108 T HN 0.287 nan 8.240 nan 0.000 0.431 109 L N 0.475 121.484 121.223 -0.357 0.000 2.012 109 L HA -0.157 4.200 4.340 0.030 0.000 0.210 109 L C 3.072 179.627 176.870 -0.525 0.000 1.073 109 L CA 1.427 56.034 54.840 -0.388 0.000 0.748 109 L CB -0.776 41.159 42.059 -0.205 0.000 0.891 109 L HN 0.286 nan 8.230 nan 0.000 0.431 110 A N 0.014 122.306 122.820 -0.880 0.000 1.908 110 A HA -0.186 4.152 4.320 0.030 0.000 0.218 110 A C 2.393 179.687 177.584 -0.484 0.000 1.181 110 A CA 1.862 53.235 52.037 -1.107 0.000 0.627 110 A CB -0.655 17.582 19.000 -1.272 0.000 0.818 110 A HN 0.431 nan 8.150 nan 0.000 0.445 111 A N -2.444 120.141 122.820 -0.391 0.000 2.167 111 A HA 0.010 4.348 4.320 0.030 0.000 0.214 111 A C 1.780 179.085 177.584 -0.465 0.000 1.151 111 A CA 1.101 52.933 52.037 -0.342 0.000 0.735 111 A CB -0.517 18.297 19.000 -0.311 0.000 0.802 111 A HN 0.698 nan 8.150 nan 0.000 0.467 112 H N -1.673 117.186 119.070 -0.352 0.000 3.017 112 H HA 0.315 4.888 4.556 0.030 0.000 0.255 112 H C -0.095 175.092 175.328 -0.234 0.000 0.990 112 H CA 0.280 56.125 56.048 -0.339 0.000 1.205 112 H CB 0.580 29.947 29.762 -0.658 0.000 1.460 112 H HN 0.320 nan 8.280 nan 0.000 0.478 113 L N 2.752 123.904 121.223 -0.119 0.000 2.960 113 L HA 0.209 4.567 4.340 0.030 0.000 0.274 113 L C -1.762 175.112 176.870 0.007 0.000 1.327 113 L CA -1.366 53.452 54.840 -0.037 0.000 0.860 113 L CB 1.035 43.096 42.059 0.002 0.000 1.239 113 L HN -0.064 nan 8.230 nan 0.000 0.551 114 P HA -0.344 nan 4.420 nan 0.000 0.214 114 P C 1.604 178.948 177.300 0.072 0.000 1.164 114 P CA 2.293 65.401 63.100 0.014 0.000 0.942 114 P CB 0.315 32.001 31.700 -0.023 0.000 0.791 115 A N 0.806 123.652 122.820 0.043 0.000 1.917 115 A HA -0.228 4.110 4.320 0.030 0.000 0.219 115 A C 2.092 179.717 177.584 0.068 0.000 1.182 115 A CA 2.340 54.405 52.037 0.047 0.000 0.633 115 A CB -1.169 17.847 19.000 0.027 0.000 0.819 115 A HN 0.433 nan 8.150 nan 0.000 0.448 116 E N -1.621 118.631 120.200 0.086 0.000 2.371 116 E HA -0.033 4.335 4.350 0.030 0.000 0.194 116 E C 0.331 177.021 176.600 0.151 0.000 1.012 116 E CA 0.024 56.483 56.400 0.098 0.000 0.860 116 E CB -0.288 29.468 29.700 0.093 0.000 0.811 116 E HN 0.559 nan 8.360 nan 0.000 0.502 117 F N 3.378 123.333 119.950 0.009 0.000 2.666 117 F HA 0.164 4.709 4.527 0.029 0.000 0.362 117 F C 0.190 176.015 175.800 0.042 0.000 1.190 117 F CA -0.023 57.987 58.000 0.016 0.000 1.328 117 F CB -0.174 38.810 39.000 -0.026 0.000 1.682 117 F HN -0.299 nan 8.300 nan 0.000 0.623 118 T N 3.114 117.607 114.554 -0.102 0.000 2.860 118 T HA 0.097 4.465 4.350 0.030 0.000 0.299 118 T C -1.233 173.337 174.700 -0.216 0.000 1.045 118 T CA -1.073 60.962 62.100 -0.108 0.000 1.071 118 T CB 1.415 70.258 68.868 -0.041 0.000 0.985 118 T HN 0.155 nan 8.240 nan 0.000 0.537 119 P HA -0.087 nan 4.420 nan 0.000 0.216 119 P C 0.947 178.155 177.300 -0.153 0.000 1.150 119 P CA 1.005 64.024 63.100 -0.135 0.000 0.843 119 P CB 0.093 31.744 31.700 -0.081 0.000 0.787 120 A N -1.213 121.540 122.820 -0.110 0.000 2.021 120 A HA -0.043 4.295 4.320 0.030 0.000 0.216 120 A C 2.196 179.736 177.584 -0.074 0.000 1.163 120 A CA 1.065 53.053 52.037 -0.083 0.000 0.676 120 A CB -1.292 17.677 19.000 -0.053 0.000 0.818 120 A HN 0.024 nan 8.150 nan 0.000 0.453 121 V N -0.696 119.159 119.914 -0.098 0.000 2.488 121 V HA -0.224 3.914 4.120 0.030 0.000 0.246 121 V C 2.345 178.402 176.094 -0.061 0.000 1.046 121 V CA 1.996 64.261 62.300 -0.058 0.000 1.053 121 V CB -0.990 30.816 31.823 -0.028 0.000 0.679 121 V HN 0.854 nan 8.190 nan 0.000 0.458 122 H N 0.434 119.249 119.070 -0.425 0.000 2.321 122 H HA -0.163 4.410 4.556 0.029 0.000 0.300 122 H C 2.264 177.509 175.328 -0.139 0.000 1.087 122 H CA 1.411 57.154 56.048 -0.509 0.000 1.319 122 H CB 0.129 29.361 29.762 -0.882 0.000 1.379 122 H HN 0.404 nan 8.280 nan 0.000 0.501 123 A N 0.210 122.974 122.820 -0.092 0.000 1.902 123 A HA -0.174 4.164 4.320 0.030 0.000 0.217 123 A C 2.608 180.201 177.584 0.015 0.000 1.181 123 A CA 1.755 53.732 52.037 -0.100 0.000 0.623 123 A CB -0.860 18.064 19.000 -0.126 0.000 0.818 123 A HN 0.486 nan 8.150 nan 0.000 0.443 124 S N -0.240 115.479 115.700 0.033 0.000 2.343 124 S HA -0.114 4.374 4.470 0.030 0.000 0.219 124 S C 1.863 176.551 174.600 0.146 0.000 1.033 124 S CA 1.592 59.831 58.200 0.066 0.000 1.014 124 S CB -0.501 62.722 63.200 0.038 0.000 0.915 124 S HN 0.495 nan 8.310 nan 0.000 0.435 125 L N 1.047 122.389 121.223 0.197 0.000 2.083 125 L HA -0.167 4.191 4.340 0.030 0.000 0.209 125 L C 2.292 179.344 176.870 0.304 0.000 1.083 125 L CA 1.368 56.395 54.840 0.313 0.000 0.752 125 L CB -0.538 41.725 42.059 0.339 0.000 0.899 125 L HN 0.306 nan 8.230 nan 0.000 0.433 126 D N 0.126 120.677 120.400 0.252 0.000 2.117 126 D HA -0.197 4.460 4.640 0.030 0.000 0.197 126 D C 2.154 178.527 176.300 0.121 0.000 0.987 126 D CA 1.356 55.475 54.000 0.199 0.000 0.829 126 D CB 0.180 41.103 40.800 0.205 0.000 0.961 126 D HN 0.148 nan 8.370 nan 0.000 0.460 127 K N -0.803 119.667 120.400 0.116 0.000 2.097 127 K HA -0.090 4.248 4.320 0.030 0.000 0.205 127 K C 1.965 178.625 176.600 0.099 0.000 1.050 127 K CA 0.634 56.967 56.287 0.077 0.000 0.938 127 K CB -0.278 32.260 32.500 0.063 0.000 0.718 127 K HN 0.174 nan 8.250 nan 0.000 0.442 128 F N 2.298 122.248 119.950 0.000 0.000 2.026 128 F HA -0.211 4.335 4.527 0.033 0.000 0.296 128 F C 1.781 177.559 175.800 -0.035 0.000 1.133 128 F CA 1.470 59.456 58.000 -0.025 0.000 1.188 128 F CB -0.639 38.344 39.000 -0.028 0.000 0.968 128 F HN -0.134 nan 8.300 nan 0.000 0.476 129 L N 0.024 121.079 121.223 -0.280 0.000 2.129 129 L HA -0.249 4.109 4.340 0.030 0.000 0.212 129 L C 2.718 179.443 176.870 -0.242 0.000 1.087 129 L CA 1.223 55.847 54.840 -0.359 0.000 0.757 129 L CB -1.196 40.805 42.059 -0.097 0.000 0.896 129 L HN 0.357 nan 8.230 nan 0.000 0.434 130 A N -0.075 122.665 122.820 -0.133 0.000 1.930 130 A HA -0.176 4.162 4.320 0.030 0.000 0.217 130 A C 2.497 179.992 177.584 -0.149 0.000 1.175 130 A CA 1.804 53.778 52.037 -0.105 0.000 0.627 130 A CB -0.484 18.486 19.000 -0.050 0.000 0.815 130 A HN 0.524 nan 8.150 nan 0.000 0.443 131 S N -0.581 115.026 115.700 -0.156 0.000 2.414 131 S HA -0.056 4.432 4.470 0.030 0.000 0.227 131 S C 1.713 176.184 174.600 -0.216 0.000 1.022 131 S CA 1.068 59.180 58.200 -0.147 0.000 0.958 131 S CB -0.729 62.429 63.200 -0.069 0.000 0.797 131 S HN 0.198 nan 8.310 nan 0.000 0.493 132 V N 2.367 122.083 119.914 -0.331 0.000 2.295 132 V HA -0.173 3.965 4.120 0.030 0.000 0.246 132 V C 2.864 178.778 176.094 -0.300 0.000 1.049 132 V CA 2.188 64.280 62.300 -0.347 0.000 1.024 132 V CB -1.150 30.349 31.823 -0.540 0.000 0.648 132 V HN 0.541 nan 8.190 nan 0.000 0.447 133 S N -0.416 115.112 115.700 -0.287 0.000 2.359 133 S HA -0.228 4.260 4.470 0.030 0.000 0.224 133 S C 2.086 176.379 174.600 -0.512 0.000 1.035 133 S CA 2.063 60.041 58.200 -0.371 0.000 1.018 133 S CB -0.496 62.594 63.200 -0.183 0.000 0.876 133 S HN 0.681 nan 8.310 nan 0.000 0.448 134 T N 1.988 116.339 114.554 -0.338 0.000 2.720 134 T HA -0.070 4.298 4.350 0.030 0.000 0.268 134 T C 1.905 176.429 174.700 -0.293 0.000 1.037 134 T CA 1.202 63.124 62.100 -0.297 0.000 1.144 134 T CB -0.420 68.335 68.868 -0.187 0.000 0.864 134 T HN 0.163 nan 8.240 nan 0.000 0.444 135 V N 1.386 121.148 119.914 -0.253 0.000 2.343 135 V HA -0.091 4.047 4.120 0.030 0.000 0.247 135 V C 2.428 178.385 176.094 -0.228 0.000 1.051 135 V CA 1.424 63.607 62.300 -0.194 0.000 1.036 135 V CB -0.538 31.197 31.823 -0.147 0.000 0.654 135 V HN 0.466 nan 8.190 nan 0.000 0.451 136 L N 0.403 121.416 121.223 -0.351 0.000 2.217 136 L HA -0.083 4.274 4.340 0.030 0.000 0.211 136 L C 2.305 178.940 176.870 -0.392 0.000 1.107 136 L CA 1.909 56.529 54.840 -0.368 0.000 0.783 136 L CB -0.734 41.017 42.059 -0.512 0.000 0.919 136 L HN 0.577 nan 8.230 nan 0.000 0.442 137 T N -4.934 109.238 114.554 -0.637 0.000 3.105 137 T HA 0.035 4.403 4.350 0.030 0.000 0.253 137 T C 1.722 176.205 174.700 -0.361 0.000 1.047 137 T CA 0.384 62.016 62.100 -0.780 0.000 0.944 137 T CB 0.117 68.288 68.868 -1.161 0.000 1.016 137 T HN 0.296 nan 8.240 nan 0.000 0.544 138 S N 2.006 117.583 115.700 -0.205 0.000 2.423 138 S HA 0.009 4.497 4.470 0.030 0.000 0.231 138 S C 1.529 176.126 174.600 -0.005 0.000 1.014 138 S CA 0.285 58.424 58.200 -0.103 0.000 0.965 138 S CB -0.435 62.708 63.200 -0.094 0.000 0.785 138 S HN 0.601 nan 8.310 nan 0.000 0.495 139 K N -0.330 120.106 120.400 0.058 0.000 2.437 139 K HA 0.275 4.613 4.320 0.030 0.000 0.205 139 K C 0.333 177.040 176.600 0.179 0.000 1.026 139 K CA -0.254 56.089 56.287 0.093 0.000 1.153 139 K CB -0.021 32.494 32.500 0.024 0.000 0.863 139 K HN 0.231 nan 8.250 nan 0.000 0.502 140 Y N 1.963 122.239 120.300 -0.039 0.000 2.274 140 Y HA -0.166 4.395 4.550 0.018 0.000 0.290 140 Y C 1.006 176.930 175.900 0.041 0.000 1.145 140 Y CA 0.864 58.963 58.100 -0.001 0.000 1.203 140 Y CB 0.068 38.518 38.460 -0.017 0.000 0.984 140 Y HN 0.142 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.608 120.500 0.181 0.000 2.786 141 R HA 0.000 4.358 4.340 0.030 0.000 0.208 141 R CA 0.000 56.166 56.100 0.110 0.000 0.921 141 R CB 0.000 30.358 30.300 0.097 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535