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 3eh4_1_B DATA FIRST_RESID 3 DATA SEQUENCE DQHKAHKAIL AYEKGWLAFS LAMLFVFIAL IAYTLATHTA GVIPAGKLER DATA SEQUENCE VDPTTVRQEG PWADPAQAVV QTGPNQYTVY VLAFAFGYQP NPIEVPQGAE DATA SEQUENCE IVFKITSPDV IHGFHVEGTN INVEVLPGEV STVRYTFKRP GEYRIICNQY DATA SEQUENCE CGLGHQNMFG TIVVKE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.329 176.300 0.049 0.000 2.045 3 D CA 0.000 54.020 54.000 0.034 0.000 0.868 3 D CB 0.000 40.811 40.800 0.019 0.000 0.688 4 Q N 1.146 120.979 119.800 0.055 0.000 7.021 4 Q HA -0.275 4.065 4.340 0.001 0.000 0.333 4 Q C 0.025 176.083 176.000 0.097 0.000 1.638 4 Q CA 1.710 57.548 55.803 0.059 0.000 0.482 4 Q CB -1.315 27.447 28.738 0.040 0.000 0.170 4 Q HN 0.708 nan 8.270 nan 0.000 0.808 5 H N 0.317 119.401 119.070 0.024 0.000 2.592 5 H HA 0.220 4.777 4.556 0.001 0.000 0.265 5 H C 1.179 176.545 175.328 0.065 0.000 0.955 5 H CA 0.564 56.623 56.048 0.019 0.000 1.175 5 H CB 0.462 30.205 29.762 -0.032 0.000 1.433 5 H HN 0.256 nan 8.280 nan 0.000 0.537 6 K N -0.405 120.112 120.400 0.196 0.000 2.400 6 K HA 0.204 4.524 4.320 0.001 0.000 0.194 6 K C 1.086 177.760 176.600 0.124 0.000 1.033 6 K CA 0.624 56.995 56.287 0.139 0.000 1.021 6 K CB 0.674 33.221 32.500 0.079 0.000 0.808 6 K HN 0.067 nan 8.250 nan 0.000 0.505 7 A N 1.497 124.386 122.820 0.114 0.000 2.734 7 A HA 0.091 4.412 4.320 0.001 0.000 0.279 7 A C 0.710 178.363 177.584 0.113 0.000 1.386 7 A CA -0.073 52.010 52.037 0.076 0.000 0.987 7 A CB -0.683 18.338 19.000 0.035 0.000 1.041 7 A HN 0.524 nan 8.150 nan 0.000 0.569 8 H N -1.640 117.466 119.070 0.060 0.000 2.998 8 H HA 0.183 4.739 4.556 0.000 0.000 0.223 8 H C 1.674 177.060 175.328 0.097 0.000 0.906 8 H CA 0.241 56.323 56.048 0.057 0.000 1.014 8 H CB 0.360 30.134 29.762 0.020 0.000 1.389 8 H HN 0.173 nan 8.280 nan 0.000 0.467 9 K N 0.768 121.334 120.400 0.276 0.000 2.057 9 K HA 0.015 4.336 4.320 0.001 0.000 0.207 9 K C 2.024 178.709 176.600 0.141 0.000 1.049 9 K CA 1.228 57.633 56.287 0.198 0.000 0.931 9 K CB -0.335 32.262 32.500 0.162 0.000 0.714 9 K HN 0.350 nan 8.250 nan 0.000 0.440 10 A N 1.258 124.162 122.820 0.141 0.000 1.874 10 A HA -0.032 4.289 4.320 0.001 0.000 0.214 10 A C 2.276 179.997 177.584 0.229 0.000 1.189 10 A CA 0.883 53.038 52.037 0.197 0.000 0.615 10 A CB -0.495 18.581 19.000 0.127 0.000 0.830 10 A HN 0.161 nan 8.150 nan 0.000 0.443 11 I N -0.497 120.115 120.570 0.070 0.000 2.493 11 I HA -0.182 3.988 4.170 0.001 0.000 0.254 11 I C 2.205 178.347 176.117 0.041 0.000 1.160 11 I CA 1.054 62.365 61.300 0.019 0.000 1.445 11 I CB -0.009 37.958 38.000 -0.057 0.000 1.086 11 I HN 0.425 nan 8.210 nan 0.000 0.433 12 L N -0.251 120.962 121.223 -0.016 0.000 2.558 12 L HA 0.196 4.536 4.340 0.001 0.000 0.225 12 L C 2.111 179.016 176.870 0.058 0.000 1.128 12 L CA 0.725 55.557 54.840 -0.013 0.000 0.868 12 L CB -0.085 41.907 42.059 -0.111 0.000 1.006 12 L HN 0.093 nan 8.230 nan 0.000 0.454 13 A N -1.269 121.612 122.820 0.101 0.000 1.973 13 A HA 0.019 4.339 4.320 0.001 0.000 0.210 13 A C 1.777 179.361 177.584 0.001 0.000 1.200 13 A CA 0.455 52.515 52.037 0.038 0.000 0.707 13 A CB -0.627 18.374 19.000 0.000 0.000 0.862 13 A HN 0.441 nan 8.150 nan 0.000 0.461 14 Y N 0.301 120.621 120.300 0.033 0.000 2.128 14 Y HA -0.225 4.326 4.550 0.001 0.000 0.284 14 Y C 2.446 178.411 175.900 0.108 0.000 1.154 14 Y CA 1.888 60.018 58.100 0.050 0.000 1.149 14 Y CB -0.385 38.080 38.460 0.008 0.000 0.976 14 Y HN 0.399 nan 8.280 nan 0.000 0.505 15 E N 0.714 121.067 120.200 0.255 0.000 2.108 15 E HA -0.302 4.049 4.350 0.001 0.000 0.203 15 E C 2.156 178.860 176.600 0.173 0.000 1.022 15 E CA 2.068 58.596 56.400 0.214 0.000 0.823 15 E CB -0.202 29.573 29.700 0.125 0.000 0.744 15 E HN 0.339 nan 8.360 nan 0.000 0.456 16 K N -1.142 119.321 120.400 0.106 0.000 2.148 16 K HA -0.080 4.241 4.320 0.001 0.000 0.204 16 K C 1.988 178.633 176.600 0.074 0.000 1.050 16 K CA 1.324 57.650 56.287 0.064 0.000 0.942 16 K CB -0.232 32.286 32.500 0.029 0.000 0.724 16 K HN 0.245 nan 8.250 nan 0.000 0.446 17 G N 0.582 109.438 108.800 0.094 0.000 2.411 17 G HA2 -0.240 3.720 3.960 0.001 0.000 0.213 17 G HA3 -0.240 3.720 3.960 0.001 0.000 0.213 17 G C 1.300 176.336 174.900 0.228 0.000 1.166 17 G CA 0.150 45.309 45.100 0.099 0.000 0.802 17 G HN 0.552 nan 8.290 nan 0.000 0.533 18 W N 0.864 122.204 121.300 0.067 0.000 2.363 18 W HA -0.036 4.624 4.660 0.000 0.000 0.296 18 W C 1.932 178.530 176.519 0.131 0.000 1.212 18 W CA 0.516 57.919 57.345 0.095 0.000 1.260 18 W CB -0.111 29.389 29.460 0.066 0.000 1.131 18 W HN 0.175 nan 8.180 nan 0.000 0.530 19 L N 1.384 122.569 121.223 -0.064 0.000 1.994 19 L HA -0.218 4.123 4.340 0.001 0.000 0.208 19 L C 2.983 179.805 176.870 -0.080 0.000 1.071 19 L CA 2.322 57.066 54.840 -0.159 0.000 0.745 19 L CB -1.213 40.807 42.059 -0.065 0.000 0.892 19 L HN 0.009 nan 8.230 nan 0.000 0.431 20 A N -0.232 122.593 122.820 0.008 0.000 1.873 20 A HA -0.383 3.937 4.320 0.001 0.000 0.219 20 A C 2.208 179.816 177.584 0.040 0.000 1.269 20 A CA 2.502 54.558 52.037 0.031 0.000 0.671 20 A CB -1.456 17.579 19.000 0.059 0.000 0.842 20 A HN 0.474 nan 8.150 nan 0.000 0.460 21 F N 1.153 121.088 119.950 -0.025 0.000 2.091 21 F HA -0.237 4.291 4.527 0.001 0.000 0.299 21 F C 2.675 178.414 175.800 -0.102 0.000 1.103 21 F CA 2.306 60.301 58.000 -0.008 0.000 1.228 21 F CB -0.286 38.790 39.000 0.126 0.000 0.984 21 F HN 0.221 nan 8.300 nan 0.000 0.477 22 S N 0.606 116.265 115.700 -0.068 0.000 2.383 22 S HA -0.154 4.317 4.470 0.001 0.000 0.227 22 S C 1.990 176.448 174.600 -0.236 0.000 1.026 22 S CA 1.385 59.424 58.200 -0.268 0.000 0.981 22 S CB -0.498 62.348 63.200 -0.589 0.000 0.818 22 S HN 0.346 nan 8.310 nan 0.000 0.472 23 L N 1.174 122.310 121.223 -0.146 0.000 2.056 23 L HA -0.094 4.247 4.340 0.001 0.000 0.207 23 L C 2.709 179.639 176.870 0.100 0.000 1.078 23 L CA 1.160 55.996 54.840 -0.005 0.000 0.749 23 L CB -0.623 41.512 42.059 0.127 0.000 0.901 23 L HN 0.308 nan 8.230 nan 0.000 0.433 24 A N -0.550 122.240 122.820 -0.050 0.000 1.917 24 A HA -0.311 4.010 4.320 0.001 0.000 0.219 24 A C 2.340 179.778 177.584 -0.244 0.000 1.182 24 A CA 2.311 54.270 52.037 -0.130 0.000 0.633 24 A CB -0.565 18.271 19.000 -0.273 0.000 0.819 24 A HN 0.436 nan 8.150 nan 0.000 0.448 25 M N -0.823 118.520 119.600 -0.430 0.000 2.077 25 M HA -0.083 4.398 4.480 0.001 0.000 0.261 25 M C 1.574 177.492 176.300 -0.636 0.000 1.070 25 M CA 1.395 56.344 55.300 -0.586 0.000 1.125 25 M CB -0.199 32.064 32.600 -0.562 0.000 1.339 25 M HN 0.301 nan 8.290 nan 0.000 0.409 26 L N 0.015 120.982 121.223 -0.426 0.000 2.263 26 L HA -0.198 4.143 4.340 0.001 0.000 0.216 26 L C 2.044 178.720 176.870 -0.323 0.000 1.111 26 L CA 1.786 56.426 54.840 -0.334 0.000 0.773 26 L CB -1.900 39.968 42.059 -0.319 0.000 0.906 26 L HN 0.300 nan 8.230 nan 0.000 0.439 27 F N -1.146 118.697 119.950 -0.179 0.000 2.270 27 F HA -0.043 4.484 4.527 0.001 0.000 0.295 27 F C 2.352 178.100 175.800 -0.087 0.000 1.087 27 F CA 0.518 58.455 58.000 -0.106 0.000 1.365 27 F CB -0.653 38.283 39.000 -0.108 0.000 1.056 27 F HN -0.198 nan 8.300 nan 0.000 0.506 28 V N 0.407 120.319 119.914 -0.004 0.000 2.231 28 V HA -0.373 3.748 4.120 0.001 0.000 0.248 28 V C 2.268 178.430 176.094 0.113 0.000 1.054 28 V CA 2.094 64.380 62.300 -0.022 0.000 1.015 28 V CB -1.098 30.635 31.823 -0.150 0.000 0.638 28 V HN 0.287 nan 8.190 nan 0.000 0.444 29 F N -0.178 119.770 119.950 -0.003 0.000 2.115 29 F HA -0.275 4.253 4.527 0.000 0.000 0.300 29 F C 2.325 178.120 175.800 -0.008 0.000 1.092 29 F CA 1.676 59.668 58.000 -0.012 0.000 1.245 29 F CB -0.575 38.402 39.000 -0.038 0.000 0.995 29 F HN 0.160 nan 8.300 nan 0.000 0.481 30 I N 0.214 120.869 120.570 0.142 0.000 2.202 30 I HA -0.252 3.918 4.170 0.001 0.000 0.242 30 I C 2.767 178.958 176.117 0.123 0.000 1.091 30 I CA 1.032 62.392 61.300 0.099 0.000 1.368 30 I CB -0.877 37.154 38.000 0.052 0.000 1.058 30 I HN 0.072 nan 8.210 nan 0.000 0.410 31 A N 1.298 124.200 122.820 0.137 0.000 1.908 31 A HA -0.164 4.156 4.320 0.001 0.000 0.218 31 A C 2.328 180.002 177.584 0.149 0.000 1.181 31 A CA 1.616 53.726 52.037 0.123 0.000 0.627 31 A CB -0.882 18.175 19.000 0.096 0.000 0.818 31 A HN 0.391 nan 8.150 nan 0.000 0.445 32 L N -0.809 120.516 121.223 0.170 0.000 2.072 32 L HA -0.111 4.230 4.340 0.001 0.000 0.205 32 L C 2.461 179.423 176.870 0.153 0.000 1.079 32 L CA 0.999 55.961 54.840 0.203 0.000 0.752 32 L CB -0.447 41.737 42.059 0.208 0.000 0.906 32 L HN 0.357 nan 8.230 nan 0.000 0.436 33 I N -0.000 120.635 120.570 0.108 0.000 2.163 33 I HA -0.326 3.845 4.170 0.001 0.000 0.243 33 I C 2.797 178.942 176.117 0.046 0.000 1.085 33 I CA 1.332 62.660 61.300 0.045 0.000 1.347 33 I CB -0.472 37.546 38.000 0.030 0.000 1.044 33 I HN 0.216 nan 8.210 nan 0.000 0.408 34 A N 0.138 123.008 122.820 0.083 0.000 1.902 34 A HA -0.291 4.030 4.320 0.001 0.000 0.217 34 A C 2.313 179.972 177.584 0.125 0.000 1.181 34 A CA 1.634 53.722 52.037 0.086 0.000 0.623 34 A CB -1.076 17.980 19.000 0.093 0.000 0.818 34 A HN 0.537 nan 8.150 nan 0.000 0.443 35 Y N 2.149 122.464 120.300 0.025 0.000 2.114 35 Y HA -0.286 4.264 4.550 0.001 0.000 0.282 35 Y C 2.824 178.729 175.900 0.008 0.000 1.165 35 Y CA 2.443 60.555 58.100 0.019 0.000 1.148 35 Y CB -1.198 37.276 38.460 0.024 0.000 0.972 35 Y HN 0.462 nan 8.280 nan 0.000 0.504 36 T N -1.642 112.761 114.554 -0.252 0.000 2.803 36 T HA -0.199 4.151 4.350 0.001 0.000 0.269 36 T C 1.771 176.362 174.700 -0.182 0.000 1.052 36 T CA 1.392 63.294 62.100 -0.329 0.000 1.136 36 T CB -0.857 67.884 68.868 -0.211 0.000 0.864 36 T HN 0.226 nan 8.240 nan 0.000 0.467 37 L N 1.344 122.520 121.223 -0.078 0.000 2.633 37 L HA 0.472 4.812 4.340 0.001 0.000 0.235 37 L C 1.126 177.982 176.870 -0.024 0.000 1.163 37 L CA 0.226 55.043 54.840 -0.038 0.000 0.859 37 L CB -0.938 41.119 42.059 -0.003 0.000 0.973 37 L HN 0.584 nan 8.230 nan 0.000 0.451 38 A N -1.274 121.527 122.820 -0.031 0.000 2.768 38 A HA 0.678 4.998 4.320 0.001 0.000 0.299 38 A C -0.330 177.238 177.584 -0.026 0.000 1.171 38 A CA -0.200 51.832 52.037 -0.007 0.000 0.759 38 A CB 0.401 19.422 19.000 0.035 0.000 1.267 38 A HN 0.161 nan 8.150 nan 0.000 0.421 39 T N -0.771 113.744 114.554 -0.064 0.000 2.718 39 T HA 0.410 4.760 4.350 0.001 0.000 0.306 39 T C 1.011 175.691 174.700 -0.033 0.000 1.485 39 T CA -0.135 61.934 62.100 -0.052 0.000 0.997 39 T CB 0.535 69.278 68.868 -0.209 0.000 1.504 39 T HN 0.729 nan 8.240 nan 0.000 0.497 40 H N 0.161 119.194 119.070 -0.061 0.000 2.387 40 H HA -0.129 4.428 4.556 0.001 0.000 0.299 40 H C 1.933 177.221 175.328 -0.066 0.000 1.099 40 H CA 2.208 58.217 56.048 -0.066 0.000 1.315 40 H CB -1.508 28.203 29.762 -0.085 0.000 1.380 40 H HN 0.811 nan 8.280 nan 0.000 0.513 41 T N -1.197 113.051 114.554 -0.511 0.000 2.918 41 T HA -0.014 4.337 4.350 0.001 0.000 0.271 41 T C 2.145 176.760 174.700 -0.141 0.000 1.104 41 T CA 1.263 63.171 62.100 -0.319 0.000 1.114 41 T CB -0.634 68.023 68.868 -0.351 0.000 0.855 41 T HN 0.545 nan 8.240 nan 0.000 0.518 42 A N 1.077 123.827 122.820 -0.117 0.000 2.119 42 A HA 0.412 4.732 4.320 0.001 0.000 0.217 42 A C 2.627 180.201 177.584 -0.017 0.000 1.153 42 A CA 0.997 52.995 52.037 -0.063 0.000 0.692 42 A CB -1.334 17.633 19.000 -0.054 0.000 0.799 42 A HN 0.616 nan 8.150 nan 0.000 0.458 43 G N 0.164 108.967 108.800 0.004 0.000 2.475 43 G HA2 -0.204 3.757 3.960 0.001 0.000 0.220 43 G HA3 -0.204 3.757 3.960 0.001 0.000 0.220 43 G C 1.567 176.508 174.900 0.069 0.000 1.125 43 G CA 1.515 46.642 45.100 0.045 0.000 0.755 43 G HN 1.058 nan 8.290 nan 0.000 0.565 44 V N 0.356 120.314 119.914 0.073 0.000 3.026 44 V HA 0.125 4.246 4.120 0.001 0.000 0.265 44 V C 1.287 177.391 176.094 0.018 0.000 1.121 44 V CA 0.214 62.545 62.300 0.052 0.000 1.142 44 V CB -0.602 31.233 31.823 0.020 0.000 0.730 44 V HN 0.313 nan 8.190 nan 0.000 0.503 45 I N 2.635 123.211 120.570 0.010 0.000 2.662 45 I HA 0.188 4.358 4.170 0.001 0.000 0.285 45 I C -1.824 174.299 176.117 0.010 0.000 1.161 45 I CA -1.460 59.840 61.300 0.001 0.000 1.415 45 I CB -0.184 37.814 38.000 -0.003 0.000 1.385 45 I HN 0.205 nan 8.210 nan 0.000 0.552 46 P HA -0.036 nan 4.420 nan 0.000 0.261 46 P C -0.137 177.171 177.300 0.014 0.000 1.173 46 P CA -0.067 63.039 63.100 0.010 0.000 0.760 46 P CB 0.423 32.124 31.700 0.001 0.000 0.783 47 A N 3.796 126.629 122.820 0.021 0.000 2.603 47 A HA 0.176 4.497 4.320 0.001 0.000 0.235 47 A C 1.908 179.502 177.584 0.017 0.000 1.035 47 A CA 0.733 52.782 52.037 0.021 0.000 0.755 47 A CB -0.517 18.499 19.000 0.027 0.000 0.954 47 A HN 0.719 nan 8.150 nan 0.000 0.511 48 G N 1.774 110.582 108.800 0.014 0.000 2.404 48 G HA2 -0.118 3.842 3.960 0.001 0.000 0.215 48 G HA3 -0.118 3.842 3.960 0.001 0.000 0.215 48 G C 0.941 175.850 174.900 0.014 0.000 1.174 48 G CA 0.712 45.819 45.100 0.012 0.000 0.780 48 G HN 0.768 nan 8.290 nan 0.000 0.537 49 K N 0.554 120.965 120.400 0.018 0.000 2.485 49 K HA 0.157 4.477 4.320 0.001 0.000 0.277 49 K C 0.199 176.814 176.600 0.025 0.000 0.990 49 K CA -0.217 56.083 56.287 0.021 0.000 0.994 49 K CB 0.291 32.805 32.500 0.023 0.000 0.906 49 K HN 0.051 nan 8.250 nan 0.000 0.488 50 L N 2.496 123.733 121.223 0.024 0.000 2.453 50 L HA 0.160 4.501 4.340 0.001 0.000 0.261 50 L C 0.226 177.119 176.870 0.038 0.000 1.179 50 L CA 0.305 55.161 54.840 0.026 0.000 0.813 50 L CB 0.685 42.755 42.059 0.020 0.000 1.110 50 L HN 0.750 nan 8.230 nan 0.000 0.466 51 E N 2.183 122.411 120.200 0.046 0.000 2.565 51 E HA 0.196 4.547 4.350 0.001 0.000 0.343 51 E C -1.286 175.358 176.600 0.073 0.000 0.968 51 E CA -0.730 55.713 56.400 0.071 0.000 0.773 51 E CB 0.766 30.524 29.700 0.097 0.000 1.513 51 E HN 0.373 nan 8.360 nan 0.000 0.384 52 R N 1.278 121.816 120.500 0.064 0.000 2.457 52 R HA 0.586 4.926 4.340 0.001 0.000 0.284 52 R C 0.044 176.390 176.300 0.076 0.000 1.024 52 R CA -0.581 55.550 56.100 0.051 0.000 1.025 52 R CB 1.225 31.544 30.300 0.032 0.000 1.063 52 R HN 0.371 nan 8.270 nan 0.000 0.493 53 V N -2.554 117.395 119.914 0.058 0.000 3.181 53 V HA 0.446 4.567 4.120 0.001 0.000 0.308 53 V C -0.548 175.566 176.094 0.035 0.000 1.214 53 V CA -1.147 61.202 62.300 0.082 0.000 1.053 53 V CB 2.692 34.598 31.823 0.137 0.000 1.069 53 V HN 0.619 nan 8.190 nan 0.000 0.441 54 D N 2.421 122.847 120.400 0.042 0.000 2.317 54 D HA 0.398 5.039 4.640 0.001 0.000 0.234 54 D C -1.689 174.610 176.300 -0.001 0.000 1.112 54 D CA -1.602 52.407 54.000 0.016 0.000 0.840 54 D CB 2.532 43.345 40.800 0.022 0.000 1.078 54 D HN 0.472 nan 8.370 nan 0.000 0.486 55 P HA -0.135 nan 4.420 nan 0.000 0.217 55 P C 1.242 178.522 177.300 -0.033 0.000 1.150 55 P CA 1.272 64.343 63.100 -0.048 0.000 0.832 55 P CB 0.040 31.707 31.700 -0.056 0.000 0.787 56 T N -3.137 111.403 114.554 -0.022 0.000 3.023 56 T HA -0.048 4.303 4.350 0.001 0.000 0.266 56 T C 1.670 176.363 174.700 -0.010 0.000 1.093 56 T CA 1.569 63.657 62.100 -0.020 0.000 1.129 56 T CB -1.513 67.344 68.868 -0.018 0.000 0.899 56 T HN 0.236 nan 8.240 nan 0.000 0.491 57 T N -0.887 113.669 114.554 0.002 0.000 3.129 57 T HA 0.252 4.602 4.350 0.001 0.000 0.251 57 T C 1.673 176.391 174.700 0.031 0.000 1.117 57 T CA -0.112 61.996 62.100 0.013 0.000 1.034 57 T CB -0.250 68.630 68.868 0.020 0.000 0.968 57 T HN 0.159 nan 8.240 nan 0.000 0.526 58 V N 1.446 121.378 119.914 0.030 0.000 2.871 58 V HA 0.076 4.197 4.120 0.001 0.000 0.256 58 V C 2.550 178.700 176.094 0.094 0.000 1.082 58 V CA 1.134 63.482 62.300 0.080 0.000 1.105 58 V CB -0.409 31.434 31.823 0.033 0.000 0.713 58 V HN 0.507 nan 8.190 nan 0.000 0.473 59 R N 0.201 120.720 120.500 0.032 0.000 2.140 59 R HA 0.017 4.357 4.340 0.001 0.000 0.213 59 R C 1.399 177.707 176.300 0.013 0.000 1.059 59 R CA 0.592 56.702 56.100 0.017 0.000 1.000 59 R CB -0.098 30.178 30.300 -0.040 0.000 0.910 59 R HN 0.678 nan 8.270 nan 0.000 0.455 60 Q N 1.864 121.669 119.800 0.008 0.000 2.642 60 Q HA 0.096 4.436 4.340 0.001 0.000 0.319 60 Q C -0.977 175.029 176.000 0.011 0.000 1.030 60 Q CA -0.174 55.631 55.803 0.003 0.000 0.943 60 Q CB -0.257 28.479 28.738 -0.004 0.000 1.323 60 Q HN 0.262 nan 8.270 nan 0.000 0.419 61 E N -1.983 118.228 120.200 0.019 0.000 5.260 61 E HA 0.294 4.644 4.350 0.001 0.000 0.506 61 E C -0.498 176.114 176.600 0.021 0.000 1.238 61 E CA -0.341 56.064 56.400 0.007 0.000 2.604 61 E CB -0.841 28.860 29.700 0.002 0.000 0.869 61 E HN 0.701 nan 8.360 nan 0.000 0.320 62 G N 1.927 110.705 108.800 -0.037 0.000 2.566 62 G HA2 -0.056 3.905 3.960 0.001 0.000 0.599 62 G HA3 -0.056 3.905 3.960 0.001 0.000 0.599 62 G C -2.208 172.534 174.900 -0.264 0.000 1.292 62 G CA -0.301 44.736 45.100 -0.105 0.000 0.922 62 G HN 0.521 nan 8.290 nan 0.000 0.514 63 P HA 0.083 nan 4.420 nan 0.000 0.228 63 P C 0.629 177.452 177.300 -0.795 0.000 1.151 63 P CA 1.245 63.719 63.100 -1.042 0.000 0.770 63 P CB 0.113 30.481 31.700 -2.220 0.000 0.786 64 W N -1.024 120.171 121.300 -0.175 0.000 2.616 64 W HA 0.584 5.245 4.660 0.001 0.000 0.419 64 W C 0.777 177.281 176.519 -0.026 0.000 0.835 64 W CA -0.279 57.050 57.345 -0.026 0.000 2.483 64 W CB -0.222 29.271 29.460 0.055 0.000 1.289 64 W HN 0.006 nan 8.180 nan 0.000 0.755 65 A N -0.012 122.861 122.820 0.089 0.000 1.999 65 A HA 0.049 4.369 4.320 0.001 0.000 0.200 65 A C 0.176 177.775 177.584 0.024 0.000 1.363 65 A CA 0.653 52.721 52.037 0.053 0.000 0.844 65 A CB 0.066 19.075 19.000 0.015 0.000 0.954 65 A HN 0.066 nan 8.150 nan 0.000 0.481 66 D N -0.121 120.283 120.400 0.007 0.000 2.453 66 D HA 0.357 4.997 4.640 0.001 0.000 0.238 66 D C -1.939 174.378 176.300 0.029 0.000 1.088 66 D CA -2.063 51.943 54.000 0.010 0.000 0.854 66 D CB 1.561 42.356 40.800 -0.008 0.000 1.076 66 D HN -0.002 nan 8.370 nan 0.000 0.533 67 P HA -0.113 nan 4.420 nan 0.000 0.226 67 P C 0.974 178.319 177.300 0.075 0.000 1.146 67 P CA 0.590 63.745 63.100 0.092 0.000 0.773 67 P CB 0.215 31.977 31.700 0.104 0.000 0.772 68 A N -0.158 122.690 122.820 0.046 0.000 2.119 68 A HA -0.089 4.231 4.320 0.001 0.000 0.216 68 A C 2.107 179.708 177.584 0.029 0.000 1.152 68 A CA 0.904 52.962 52.037 0.035 0.000 0.708 68 A CB -0.605 18.409 19.000 0.022 0.000 0.805 68 A HN 0.118 nan 8.150 nan 0.000 0.460 69 Q N -0.878 118.935 119.800 0.021 0.000 2.319 69 Q HA 0.240 4.581 4.340 0.001 0.000 0.202 69 Q C 1.976 177.997 176.000 0.035 0.000 0.896 69 Q CA 0.623 56.430 55.803 0.006 0.000 0.942 69 Q CB 0.103 28.819 28.738 -0.038 0.000 1.083 69 Q HN 0.654 nan 8.270 nan 0.000 0.510 70 A N 0.723 123.590 122.820 0.079 0.000 1.902 70 A HA -0.064 4.257 4.320 0.001 0.000 0.217 70 A C 1.272 178.952 177.584 0.160 0.000 1.181 70 A CA 0.836 52.967 52.037 0.156 0.000 0.623 70 A CB -0.134 18.978 19.000 0.187 0.000 0.818 70 A HN 0.144 nan 8.150 nan 0.000 0.443 71 V N 1.020 120.990 119.914 0.093 0.000 2.389 71 V HA 0.409 4.529 4.120 0.001 0.000 0.264 71 V C -0.103 176.049 176.094 0.097 0.000 1.049 71 V CA -0.052 62.289 62.300 0.069 0.000 0.932 71 V CB 0.478 32.301 31.823 -0.001 0.000 1.011 71 V HN 0.431 nan 8.190 nan 0.000 0.475 72 V N 4.817 124.811 119.914 0.135 0.000 2.525 72 V HA 0.523 4.643 4.120 0.001 0.000 0.299 72 V C -0.238 175.945 176.094 0.148 0.000 1.034 72 V CA -0.678 61.699 62.300 0.129 0.000 0.863 72 V CB 1.678 33.569 31.823 0.112 0.000 0.999 72 V HN 0.948 nan 8.190 nan 0.000 0.423 73 Q N 3.872 123.774 119.800 0.170 0.000 2.286 73 Q HA 0.227 4.567 4.340 0.001 0.000 0.290 73 Q C 0.883 176.849 176.000 -0.057 0.000 1.049 73 Q CA 1.188 56.996 55.803 0.008 0.000 0.923 73 Q CB 1.085 29.784 28.738 -0.065 0.000 1.183 73 Q HN 1.149 nan 8.270 nan 0.000 0.383 74 T N 0.279 114.762 114.554 -0.120 0.000 3.111 74 T HA 0.488 4.838 4.350 0.001 0.000 0.284 74 T C 0.186 174.815 174.700 -0.117 0.000 0.983 74 T CA 0.093 62.141 62.100 -0.087 0.000 0.900 74 T CB 0.601 69.440 68.868 -0.049 0.000 1.132 74 T HN 0.558 nan 8.240 nan 0.000 0.531 75 G N 1.442 110.128 108.800 -0.191 0.000 2.692 75 G HA2 0.592 4.553 3.960 0.001 0.000 0.291 75 G HA3 0.592 4.553 3.960 0.001 0.000 0.291 75 G C -2.426 172.347 174.900 -0.212 0.000 1.423 75 G CA -1.350 43.648 45.100 -0.170 0.000 0.843 75 G HN -0.197 nan 8.290 nan 0.000 0.486 76 P HA -0.111 nan 4.420 nan 0.000 0.216 76 P C 0.589 177.791 177.300 -0.163 0.000 1.153 76 P CA 1.168 64.190 63.100 -0.130 0.000 0.848 76 P CB 0.409 32.063 31.700 -0.077 0.000 0.787 77 N N -0.730 117.880 118.700 -0.150 0.000 2.598 77 N HA 0.119 4.859 4.740 0.001 0.000 0.309 77 N C -0.474 174.940 175.510 -0.159 0.000 1.645 77 N CA -0.174 52.798 53.050 -0.129 0.000 0.936 77 N CB 0.233 38.690 38.487 -0.050 0.000 1.323 77 N HN 0.031 nan 8.380 nan 0.000 0.497 78 Q N 1.235 120.825 119.800 -0.350 0.000 2.313 78 Q HA 0.211 4.551 4.340 0.001 0.000 0.260 78 Q C -2.080 173.638 176.000 -0.470 0.000 0.972 78 Q CA -0.618 55.023 55.803 -0.271 0.000 0.886 78 Q CB 1.069 29.713 28.738 -0.157 0.000 1.373 78 Q HN 0.188 nan 8.270 nan 0.000 0.416 79 Y N 0.827 121.093 120.300 -0.058 0.000 2.425 79 Y HA 0.508 5.059 4.550 0.001 0.000 0.344 79 Y C -0.110 175.712 175.900 -0.129 0.000 0.969 79 Y CA -0.853 57.201 58.100 -0.077 0.000 1.052 79 Y CB 2.814 41.230 38.460 -0.074 0.000 1.215 79 Y HN 0.452 nan 8.280 nan 0.000 0.451 80 T N 3.158 117.711 114.554 -0.001 0.000 2.795 80 T HA 0.477 4.827 4.350 0.001 0.000 0.282 80 T C -0.719 173.894 174.700 -0.146 0.000 0.980 80 T CA -0.568 61.450 62.100 -0.137 0.000 1.012 80 T CB 0.673 69.425 68.868 -0.194 0.000 0.936 80 T HN 0.336 nan 8.240 nan 0.000 0.457 81 V N 5.040 124.810 119.914 -0.240 0.000 2.293 81 V HA 0.264 4.384 4.120 0.001 0.000 0.275 81 V C -0.764 175.306 176.094 -0.039 0.000 1.021 81 V CA -0.982 61.248 62.300 -0.116 0.000 0.815 81 V CB 0.063 31.783 31.823 -0.171 0.000 1.025 81 V HN 0.818 nan 8.190 nan 0.000 0.448 82 Y N 3.707 124.045 120.300 0.063 0.000 2.650 82 Y HA 0.239 4.789 4.550 0.001 0.000 0.342 82 Y C 0.506 176.629 175.900 0.373 0.000 1.110 82 Y CA 0.220 58.427 58.100 0.179 0.000 1.438 82 Y CB 0.501 38.813 38.460 -0.246 0.000 1.181 82 Y HN 0.377 nan 8.280 nan 0.000 0.526 83 V N 6.014 126.249 119.914 0.535 0.000 2.483 83 V HA 0.376 4.496 4.120 0.001 0.000 0.295 83 V C -0.468 175.836 176.094 0.351 0.000 1.035 83 V CA -0.938 61.616 62.300 0.424 0.000 0.896 83 V CB 1.690 33.691 31.823 0.297 0.000 0.986 83 V HN 0.514 nan 8.190 nan 0.000 0.447 84 L N 4.437 125.863 121.223 0.339 0.000 2.346 84 L HA 0.952 5.293 4.340 0.001 0.000 0.276 84 L C -0.114 176.918 176.870 0.270 0.000 1.006 84 L CA -0.214 54.733 54.840 0.179 0.000 0.817 84 L CB 1.589 43.733 42.059 0.141 0.000 1.272 84 L HN 0.745 nan 8.230 nan 0.000 0.421 85 A N 5.015 127.911 122.820 0.128 0.000 2.330 85 A HA 0.829 5.150 4.320 0.001 0.000 0.313 85 A C -1.154 176.319 177.584 -0.185 0.000 1.124 85 A CA -0.388 51.562 52.037 -0.145 0.000 0.774 85 A CB 0.425 19.420 19.000 -0.009 0.000 1.198 85 A HN 0.816 nan 8.150 nan 0.000 0.465 86 F N -0.059 119.568 119.950 -0.539 0.000 2.685 86 F HA 0.766 5.294 4.527 0.001 0.000 0.315 86 F C 0.402 175.854 175.800 -0.581 0.000 1.126 86 F CA -1.038 56.744 58.000 -0.363 0.000 0.950 86 F CB 1.207 40.080 39.000 -0.212 0.000 1.360 86 F HN 0.803 nan 8.300 nan 0.000 0.469 87 A N 1.821 124.442 122.820 -0.332 0.000 2.470 87 A HA 0.177 4.497 4.320 0.001 0.000 0.290 87 A C -0.077 177.052 177.584 -0.758 0.000 1.120 87 A CA 1.154 52.598 52.037 -0.987 0.000 1.013 87 A CB -2.203 16.184 19.000 -1.021 0.000 0.914 87 A HN 1.307 nan 8.150 nan 0.000 0.525 88 F N -1.349 118.356 119.950 -0.408 0.000 2.482 88 F HA -0.203 4.325 4.527 0.001 0.000 0.321 88 F C 0.931 176.479 175.800 -0.420 0.000 0.626 88 F CA 0.198 58.020 58.000 -0.297 0.000 1.642 88 F CB -1.487 37.465 39.000 -0.081 0.000 2.098 88 F HN 1.043 nan 8.300 nan 0.000 0.295 89 G N -1.198 107.034 108.800 -0.948 0.000 2.645 89 G HA2 0.634 4.595 3.960 0.001 0.000 0.292 89 G HA3 0.634 4.595 3.960 0.001 0.000 0.292 89 G C -1.928 172.095 174.900 -1.461 0.000 1.415 89 G CA -0.874 43.690 45.100 -0.895 0.000 0.785 89 G HN -0.006 nan 8.290 nan 0.000 0.483 90 Y N -0.352 119.749 120.300 -0.332 0.000 2.487 90 Y HA 0.680 5.230 4.550 0.001 0.000 0.337 90 Y C 0.492 176.574 175.900 0.304 0.000 1.076 90 Y CA -0.581 57.515 58.100 -0.007 0.000 1.115 90 Y CB 2.406 40.915 38.460 0.082 0.000 1.235 90 Y HN 0.356 nan 8.280 nan 0.000 0.468 91 Q N 4.122 124.240 119.800 0.528 0.000 2.337 91 Q HA 0.397 4.737 4.340 0.001 0.000 0.270 91 Q C -2.585 173.625 176.000 0.351 0.000 1.043 91 Q CA -2.349 53.693 55.803 0.398 0.000 0.794 91 Q CB 2.610 31.550 28.738 0.336 0.000 1.281 91 Q HN 0.324 nan 8.270 nan 0.000 0.446 92 P HA 0.083 nan 4.420 nan 0.000 0.274 92 P C -0.882 176.549 177.300 0.219 0.000 1.260 92 P CA -0.262 62.965 63.100 0.212 0.000 0.793 92 P CB 0.676 32.472 31.700 0.159 0.000 1.048 93 N N 0.216 119.017 118.700 0.169 0.000 2.812 93 N HA 0.278 5.018 4.740 0.001 0.000 0.262 93 N C -2.811 172.760 175.510 0.102 0.000 1.241 93 N CA -1.210 51.929 53.050 0.149 0.000 0.854 93 N CB 0.191 38.789 38.487 0.184 0.000 1.506 93 N HN 0.157 nan 8.380 nan 0.000 0.576 94 P HA 0.515 nan 4.420 nan 0.000 0.282 94 P C -0.359 176.986 177.300 0.075 0.000 1.287 94 P CA -0.472 62.667 63.100 0.066 0.000 0.792 94 P CB 1.302 33.023 31.700 0.035 0.000 1.163 95 I N 0.416 121.027 120.570 0.068 0.000 2.355 95 I HA 0.221 4.391 4.170 0.001 0.000 0.288 95 I C 0.217 176.335 176.117 0.001 0.000 0.999 95 I CA -0.537 60.808 61.300 0.075 0.000 1.163 95 I CB 1.049 39.148 38.000 0.164 0.000 1.316 95 I HN 0.263 nan 8.210 nan 0.000 0.454 96 E N 6.525 126.707 120.200 -0.029 0.000 2.156 96 E HA 0.544 4.894 4.350 0.001 0.000 0.279 96 E C -0.954 175.559 176.600 -0.145 0.000 0.965 96 E CA -0.656 55.696 56.400 -0.080 0.000 0.789 96 E CB 2.468 32.129 29.700 -0.065 0.000 1.098 96 E HN 0.417 nan 8.360 nan 0.000 0.397 97 V N 0.058 119.860 119.914 -0.187 0.000 2.971 97 V HA 0.633 4.753 4.120 0.001 0.000 0.309 97 V C -2.840 173.134 176.094 -0.200 0.000 1.130 97 V CA -2.811 59.343 62.300 -0.244 0.000 0.964 97 V CB 1.992 33.690 31.823 -0.209 0.000 1.029 97 V HN 0.474 nan 8.190 nan 0.000 0.427 98 P HA 0.303 nan 4.420 nan 0.000 0.282 98 P C -0.613 176.695 177.300 0.012 0.000 1.249 98 P CA -0.277 62.771 63.100 -0.087 0.000 0.806 98 P CB 1.001 32.649 31.700 -0.087 0.000 0.984 99 Q N 0.839 120.666 119.800 0.046 0.000 2.584 99 Q HA 0.284 4.624 4.340 0.001 0.000 0.218 99 Q C 1.033 177.094 176.000 0.102 0.000 1.079 99 Q CA 0.130 55.995 55.803 0.105 0.000 1.008 99 Q CB -0.597 28.204 28.738 0.105 0.000 1.267 99 Q HN 0.732 nan 8.270 nan 0.000 0.586 100 G N -0.387 108.473 108.800 0.100 0.000 2.284 100 G HA2 -0.378 3.583 3.960 0.001 0.000 0.268 100 G HA3 -0.378 3.583 3.960 0.001 0.000 0.268 100 G C 0.299 175.241 174.900 0.070 0.000 0.980 100 G CA 0.429 45.567 45.100 0.063 0.000 0.631 100 G HN 1.204 nan 8.290 nan 0.000 0.548 101 A N 0.087 122.983 122.820 0.125 0.000 2.327 101 A HA 0.641 4.962 4.320 0.001 0.000 0.283 101 A C 0.389 178.052 177.584 0.133 0.000 1.127 101 A CA -0.060 52.069 52.037 0.154 0.000 0.810 101 A CB 0.508 19.687 19.000 0.299 0.000 1.066 101 A HN 0.407 nan 8.150 nan 0.000 0.492 102 E N 1.181 121.428 120.200 0.079 0.000 2.292 102 E HA 0.161 4.511 4.350 0.001 0.000 0.265 102 E C -1.047 175.613 176.600 0.100 0.000 1.093 102 E CA 0.109 56.548 56.400 0.065 0.000 0.922 102 E CB 0.070 29.782 29.700 0.019 0.000 1.001 102 E HN 0.432 nan 8.360 nan 0.000 0.444 103 I N 4.861 125.512 120.570 0.134 0.000 2.297 103 I HA 0.064 4.234 4.170 0.001 0.000 0.291 103 I C -0.211 175.897 176.117 -0.015 0.000 1.033 103 I CA -0.395 60.901 61.300 -0.006 0.000 1.253 103 I CB 1.437 39.350 38.000 -0.146 0.000 1.396 103 I HN 0.168 nan 8.210 nan 0.000 0.476 104 V N 7.559 127.426 119.914 -0.079 0.000 2.389 104 V HA 0.242 4.363 4.120 0.001 0.000 0.264 104 V C -0.105 175.923 176.094 -0.109 0.000 1.049 104 V CA -0.276 62.013 62.300 -0.018 0.000 0.932 104 V CB -0.219 31.579 31.823 -0.041 0.000 1.011 104 V HN 0.342 nan 8.190 nan 0.000 0.475 105 F N 4.619 124.580 119.950 0.018 0.000 2.404 105 F HA 0.487 5.014 4.527 0.001 0.000 0.345 105 F C 0.837 176.587 175.800 -0.082 0.000 1.110 105 F CA -0.458 57.529 58.000 -0.023 0.000 1.130 105 F CB 1.235 40.227 39.000 -0.013 0.000 1.129 105 F HN 0.290 nan 8.300 nan 0.000 0.500 106 K N 6.296 126.736 120.400 0.066 0.000 2.575 106 K HA 0.444 4.764 4.320 0.001 0.000 0.236 106 K C -1.003 175.760 176.600 0.272 0.000 0.976 106 K CA -0.362 55.981 56.287 0.094 0.000 0.985 106 K CB 1.506 33.977 32.500 -0.047 0.000 1.198 106 K HN 0.422 nan 8.250 nan 0.000 0.464 107 I N 0.382 120.986 120.570 0.057 0.000 2.676 107 I HA 0.525 4.696 4.170 0.001 0.000 0.309 107 I C 0.535 176.532 176.117 -0.201 0.000 0.990 107 I CA -0.634 60.615 61.300 -0.085 0.000 1.168 107 I CB 1.602 39.410 38.000 -0.320 0.000 1.343 107 I HN 0.493 nan 8.210 nan 0.000 0.482 108 T N 1.435 115.784 114.554 -0.341 0.000 2.677 108 T HA 0.401 4.752 4.350 0.001 0.000 0.305 108 T C -1.667 172.873 174.700 -0.268 0.000 1.569 108 T CA -0.436 61.425 62.100 -0.398 0.000 0.984 108 T CB 1.619 70.031 68.868 -0.761 0.000 1.629 108 T HN 0.867 nan 8.240 nan 0.000 0.494 109 S N 1.269 116.851 115.700 -0.197 0.000 2.575 109 S HA 0.672 5.142 4.470 0.001 0.000 0.278 109 S C -2.475 172.078 174.600 -0.077 0.000 1.139 109 S CA -1.226 56.941 58.200 -0.056 0.000 0.954 109 S CB 2.268 65.487 63.200 0.033 0.000 1.054 109 S HN 0.569 nan 8.310 nan 0.000 0.483 110 P HA 0.215 nan 4.420 nan 0.000 0.257 110 P C -0.315 176.963 177.300 -0.035 0.000 1.281 110 P CA 0.353 63.428 63.100 -0.041 0.000 0.826 110 P CB 0.087 31.765 31.700 -0.036 0.000 1.237 111 D N -0.496 119.884 120.400 -0.034 0.000 2.912 111 D HA 0.096 4.736 4.640 0.001 0.000 0.170 111 D C 0.392 176.611 176.300 -0.135 0.000 1.484 111 D CA 0.126 54.084 54.000 -0.069 0.000 1.542 111 D CB -0.192 40.573 40.800 -0.059 0.000 1.344 111 D HN -0.053 nan 8.370 nan 0.000 0.222 112 V N -0.752 119.017 119.914 -0.241 0.000 3.074 112 V HA 0.562 4.682 4.120 0.001 0.000 0.314 112 V C 0.289 176.048 176.094 -0.559 0.000 1.117 112 V CA -1.411 60.679 62.300 -0.350 0.000 1.014 112 V CB 1.820 33.421 31.823 -0.370 0.000 1.057 112 V HN 0.295 nan 8.190 nan 0.000 0.438 113 I N 2.817 123.141 120.570 -0.411 0.000 2.815 113 I HA 0.197 4.367 4.170 0.001 0.000 0.291 113 I C 0.200 175.991 176.117 -0.543 0.000 1.209 113 I CA 0.625 61.717 61.300 -0.347 0.000 1.431 113 I CB -0.142 37.742 38.000 -0.192 0.000 1.351 113 I HN 0.667 nan 8.210 nan 0.000 0.585 114 H N 3.255 122.296 119.070 -0.049 0.000 2.865 114 H HA 0.470 5.026 4.556 0.001 0.000 0.372 114 H C 0.035 175.401 175.328 0.063 0.000 1.173 114 H CA -0.723 55.318 56.048 -0.011 0.000 1.147 114 H CB 1.909 31.648 29.762 -0.038 0.000 1.805 114 H HN 0.697 nan 8.280 nan 0.000 0.553 115 G N 0.122 109.082 108.800 0.266 0.000 2.425 115 G HA2 0.407 4.367 3.960 0.001 0.000 0.302 115 G HA3 0.407 4.367 3.960 0.001 0.000 0.302 115 G C -1.393 173.735 174.900 0.380 0.000 1.159 115 G CA -0.326 44.922 45.100 0.248 0.000 0.865 115 G HN 0.406 nan 8.290 nan 0.000 0.515 116 F N 1.888 121.907 119.950 0.115 0.000 2.676 116 F HA 0.371 4.898 4.527 0.001 0.000 0.371 116 F C -0.294 175.515 175.800 0.016 0.000 1.141 116 F CA -0.832 57.207 58.000 0.065 0.000 1.133 116 F CB 0.965 39.994 39.000 0.048 0.000 1.376 116 F HN 0.568 nan 8.300 nan 0.000 0.491 117 H N 5.293 124.204 119.070 -0.264 0.000 2.685 117 H HA 0.495 5.051 4.556 0.001 0.000 0.307 117 H C -1.263 173.871 175.328 -0.323 0.000 1.017 117 H CA -0.818 55.104 56.048 -0.210 0.000 1.237 117 H CB 1.348 31.052 29.762 -0.097 0.000 1.409 117 H HN 0.302 nan 8.280 nan 0.000 0.488 118 V N 5.903 125.686 119.914 -0.218 0.000 2.338 118 V HA -0.026 4.094 4.120 0.001 0.000 0.255 118 V C 0.639 176.641 176.094 -0.153 0.000 1.082 118 V CA -0.225 61.914 62.300 -0.268 0.000 0.951 118 V CB 0.320 31.974 31.823 -0.281 0.000 1.102 118 V HN 0.835 nan 8.190 nan 0.000 0.489 119 E N 3.492 123.561 120.200 -0.218 0.000 2.900 119 E HA 0.108 4.458 4.350 0.001 0.000 0.259 119 E C 1.394 178.022 176.600 0.046 0.000 0.918 119 E CA 1.254 57.558 56.400 -0.160 0.000 0.960 119 E CB 0.147 29.767 29.700 -0.133 0.000 0.908 119 E HN 1.004 nan 8.360 nan 0.000 0.511 120 G N 2.728 111.550 108.800 0.036 0.000 2.195 120 G HA2 -0.280 3.680 3.960 0.001 0.000 0.246 120 G HA3 -0.280 3.680 3.960 0.001 0.000 0.246 120 G C 0.275 175.266 174.900 0.152 0.000 0.984 120 G CA 0.474 45.650 45.100 0.126 0.000 0.633 120 G HN 0.870 nan 8.290 nan 0.000 0.525 121 T N -2.953 111.623 114.554 0.035 0.000 2.887 121 T HA 0.569 4.920 4.350 0.001 0.000 0.292 121 T C 0.649 175.263 174.700 -0.143 0.000 1.087 121 T CA 0.148 62.166 62.100 -0.136 0.000 1.009 121 T CB 1.283 69.799 68.868 -0.588 0.000 1.203 121 T HN 0.061 nan 8.240 nan 0.000 0.518 122 N N -0.062 118.533 118.700 -0.174 0.000 2.521 122 N HA 0.169 4.909 4.740 0.001 0.000 0.188 122 N C -0.010 175.402 175.510 -0.163 0.000 1.146 122 N CA -0.024 52.963 53.050 -0.105 0.000 0.893 122 N CB -0.323 38.143 38.487 -0.035 0.000 0.975 122 N HN 0.549 nan 8.380 nan 0.000 0.451 123 I N 1.480 121.867 120.570 -0.304 0.000 2.494 123 I HA 0.019 4.190 4.170 0.001 0.000 0.289 123 I C 0.044 176.113 176.117 -0.079 0.000 1.106 123 I CA 0.114 61.274 61.300 -0.234 0.000 1.369 123 I CB 0.003 37.774 38.000 -0.381 0.000 1.410 123 I HN 0.059 nan 8.210 nan 0.000 0.523 124 N N 6.756 125.413 118.700 -0.072 0.000 2.621 124 N HA 0.407 5.147 4.740 0.001 0.000 0.271 124 N C -1.766 173.713 175.510 -0.051 0.000 1.181 124 N CA -0.265 52.715 53.050 -0.116 0.000 0.805 124 N CB 1.747 40.054 38.487 -0.299 0.000 1.351 124 N HN 0.359 nan 8.380 nan 0.000 0.539 125 V N 1.798 121.740 119.914 0.047 0.000 2.888 125 V HA 0.562 4.683 4.120 0.001 0.000 0.309 125 V C -0.824 175.313 176.094 0.071 0.000 1.114 125 V CA -0.621 61.703 62.300 0.039 0.000 0.940 125 V CB 2.038 33.873 31.823 0.020 0.000 1.021 125 V HN 0.418 nan 8.190 nan 0.000 0.426 126 E N 3.337 123.555 120.200 0.031 0.000 2.343 126 E HA 0.447 4.797 4.350 0.001 0.000 0.269 126 E C -1.061 175.553 176.600 0.023 0.000 1.047 126 E CA -0.230 56.189 56.400 0.032 0.000 0.874 126 E CB 2.011 31.712 29.700 0.002 0.000 1.033 126 E HN 0.551 nan 8.360 nan 0.000 0.409 127 V N 4.113 124.045 119.914 0.031 0.000 2.357 127 V HA 0.152 4.272 4.120 0.001 0.000 0.281 127 V C -0.726 175.347 176.094 -0.034 0.000 1.015 127 V CA -0.755 61.551 62.300 0.010 0.000 0.827 127 V CB 0.970 32.841 31.823 0.080 0.000 1.018 127 V HN 0.391 nan 8.190 nan 0.000 0.432 128 L N 7.458 128.647 121.223 -0.057 0.000 2.275 128 L HA 0.568 4.908 4.340 0.001 0.000 0.288 128 L C -2.289 174.527 176.870 -0.090 0.000 1.046 128 L CA -2.416 52.379 54.840 -0.076 0.000 0.805 128 L CB 1.218 43.242 42.059 -0.058 0.000 1.193 128 L HN 0.342 nan 8.230 nan 0.000 0.426 129 P HA 0.223 nan 4.420 nan 0.000 0.258 129 P C 0.796 178.049 177.300 -0.079 0.000 1.187 129 P CA 0.626 63.667 63.100 -0.098 0.000 0.767 129 P CB 0.512 32.152 31.700 -0.099 0.000 0.770 130 G N 1.648 110.398 108.800 -0.084 0.000 2.201 130 G HA2 -0.158 3.803 3.960 0.001 0.000 0.212 130 G HA3 -0.158 3.803 3.960 0.001 0.000 0.212 130 G C -0.018 174.856 174.900 -0.043 0.000 0.994 130 G CA 0.054 45.121 45.100 -0.055 0.000 0.644 130 G HN 0.634 nan 8.290 nan 0.000 0.508 131 E N -0.441 119.722 120.200 -0.062 0.000 2.416 131 E HA 0.719 5.069 4.350 0.001 0.000 0.273 131 E C -0.846 175.720 176.600 -0.057 0.000 0.935 131 E CA -0.670 55.709 56.400 -0.035 0.000 0.784 131 E CB 2.221 31.908 29.700 -0.022 0.000 1.301 131 E HN 0.503 nan 8.360 nan 0.000 0.454 132 V N 2.326 122.241 119.914 0.001 0.000 2.407 132 V HA 0.444 4.565 4.120 0.001 0.000 0.291 132 V C -0.548 175.563 176.094 0.028 0.000 1.018 132 V CA -0.870 61.446 62.300 0.025 0.000 0.842 132 V CB 1.509 33.448 31.823 0.193 0.000 0.996 132 V HN 0.688 nan 8.190 nan 0.000 0.426 133 S N 3.166 118.862 115.700 -0.007 0.000 2.545 133 S HA 0.451 4.921 4.470 0.001 0.000 0.275 133 S C 0.287 174.895 174.600 0.014 0.000 1.299 133 S CA -0.277 57.919 58.200 -0.007 0.000 1.048 133 S CB 0.860 64.035 63.200 -0.041 0.000 0.938 133 S HN 0.793 nan 8.310 nan 0.000 0.496 134 T N 3.227 117.797 114.554 0.027 0.000 2.934 134 T HA 0.462 4.812 4.350 0.001 0.000 0.328 134 T C 0.292 175.026 174.700 0.056 0.000 1.068 134 T CA -0.618 61.510 62.100 0.046 0.000 1.018 134 T CB 0.422 69.316 68.868 0.043 0.000 1.009 134 T HN 0.484 nan 8.240 nan 0.000 0.471 135 V N 1.180 121.146 119.914 0.088 0.000 3.438 135 V HA 0.792 4.912 4.120 0.001 0.000 0.298 135 V C -0.081 176.132 176.094 0.198 0.000 1.148 135 V CA -1.230 61.133 62.300 0.105 0.000 0.994 135 V CB 1.565 33.420 31.823 0.053 0.000 1.236 135 V HN 0.743 nan 8.190 nan 0.000 0.455 136 R N -0.214 120.423 120.500 0.228 0.000 2.658 136 R HA 0.436 4.776 4.340 0.001 0.000 0.287 136 R C -2.513 173.966 176.300 0.297 0.000 1.209 136 R CA -0.378 55.873 56.100 0.251 0.000 1.046 136 R CB 1.638 32.017 30.300 0.132 0.000 1.247 136 R HN 0.958 nan 8.270 nan 0.000 0.405 137 Y N 0.893 121.302 120.300 0.181 0.000 2.562 137 Y HA 0.449 5.000 4.550 0.001 0.000 0.345 137 Y C -1.122 174.780 175.900 0.004 0.000 1.045 137 Y CA -0.425 57.689 58.100 0.024 0.000 1.028 137 Y CB 2.761 41.141 38.460 -0.134 0.000 1.297 137 Y HN 0.380 nan 8.280 nan 0.000 0.463 138 T N 5.692 119.822 114.554 -0.705 0.000 2.934 138 T HA 0.367 4.717 4.350 0.001 0.000 0.328 138 T C -1.153 173.223 174.700 -0.540 0.000 1.068 138 T CA -0.432 61.437 62.100 -0.386 0.000 1.018 138 T CB -0.387 68.363 68.868 -0.197 0.000 1.009 138 T HN 0.315 nan 8.240 nan 0.000 0.471 139 F N 2.585 122.488 119.950 -0.078 0.000 2.543 139 F HA 0.245 4.773 4.527 0.001 0.000 0.375 139 F C 1.664 177.490 175.800 0.042 0.000 1.075 139 F CA -0.312 57.724 58.000 0.060 0.000 1.225 139 F CB 0.715 39.757 39.000 0.069 0.000 1.099 139 F HN 0.391 nan 8.300 nan 0.000 0.561 140 K N 2.868 123.399 120.400 0.218 0.000 2.358 140 K HA 0.257 4.578 4.320 0.001 0.000 0.200 140 K C 0.089 176.797 176.600 0.180 0.000 1.030 140 K CA -0.049 56.323 56.287 0.143 0.000 1.097 140 K CB 0.647 33.193 32.500 0.077 0.000 0.862 140 K HN 0.536 nan 8.250 nan 0.000 0.534 141 R N 1.286 121.953 120.500 0.279 0.000 2.574 141 R HA 0.293 4.633 4.340 0.001 0.000 0.288 141 R C -2.885 173.590 176.300 0.291 0.000 1.004 141 R CA -1.962 54.282 56.100 0.241 0.000 0.895 141 R CB 1.842 32.273 30.300 0.220 0.000 1.191 141 R HN -0.111 nan 8.270 nan 0.000 0.444 142 P HA 0.388 nan 4.420 nan 0.000 0.272 142 P C -0.212 177.188 177.300 0.166 0.000 1.240 142 P CA -0.159 63.037 63.100 0.159 0.000 0.791 142 P CB 1.010 32.760 31.700 0.083 0.000 0.978 143 G N -0.187 108.709 108.800 0.159 0.000 2.352 143 G HA2 0.308 4.269 3.960 0.001 0.000 0.283 143 G HA3 0.308 4.269 3.960 0.001 0.000 0.283 143 G C -1.812 173.137 174.900 0.083 0.000 1.308 143 G CA -0.666 44.462 45.100 0.047 0.000 0.892 143 G HN 0.672 nan 8.290 nan 0.000 0.504 144 E N -0.994 119.187 120.200 -0.031 0.000 2.191 144 E HA 0.723 5.074 4.350 0.001 0.000 0.274 144 E C -1.735 174.843 176.600 -0.037 0.000 0.948 144 E CA -0.903 55.521 56.400 0.040 0.000 0.802 144 E CB 1.975 31.671 29.700 -0.007 0.000 1.137 144 E HN 0.455 nan 8.360 nan 0.000 0.397 145 Y N 0.891 121.155 120.300 -0.059 0.000 2.391 145 Y HA 0.359 4.909 4.550 0.001 0.000 0.341 145 Y C 0.241 176.086 175.900 -0.092 0.000 0.965 145 Y CA -1.061 57.008 58.100 -0.052 0.000 1.067 145 Y CB 1.926 40.380 38.460 -0.010 0.000 1.199 145 Y HN 0.512 nan 8.280 nan 0.000 0.450 146 R N 3.385 123.904 120.500 0.031 0.000 2.490 146 R HA 0.555 4.895 4.340 0.001 0.000 0.278 146 R C -1.075 175.171 176.300 -0.089 0.000 1.069 146 R CA -0.331 55.759 56.100 -0.017 0.000 1.080 146 R CB 0.555 30.843 30.300 -0.020 0.000 1.030 146 R HN 0.787 nan 8.270 nan 0.000 0.491 147 I N 5.479 125.951 120.570 -0.164 0.000 2.354 147 I HA 0.284 4.455 4.170 0.001 0.000 0.292 147 I C -0.152 175.810 176.117 -0.259 0.000 0.989 147 I CA -0.633 60.406 61.300 -0.434 0.000 1.188 147 I CB 1.563 39.032 38.000 -0.884 0.000 1.342 147 I HN 0.484 nan 8.210 nan 0.000 0.457 148 I N 5.693 126.104 120.570 -0.265 0.000 2.404 148 I HA 0.219 4.389 4.170 0.001 0.000 0.293 148 I C -0.007 176.034 176.117 -0.127 0.000 0.992 148 I CA -0.545 60.613 61.300 -0.236 0.000 1.149 148 I CB 1.994 39.885 38.000 -0.182 0.000 1.315 148 I HN 0.591 nan 8.210 nan 0.000 0.446 149 C N 6.709 125.941 119.300 -0.114 0.000 2.540 149 C HA 0.212 4.672 4.460 0.001 0.000 0.377 149 C C 1.095 176.182 174.990 0.161 0.000 1.274 149 C CA -0.562 58.515 59.018 0.099 0.000 1.718 149 C CB -1.333 26.478 27.740 0.118 0.000 2.391 149 C HN 0.880 nan 8.230 nan 0.000 0.565 150 N N 3.203 122.034 118.700 0.219 0.000 2.320 150 N HA 0.175 4.915 4.740 0.001 0.000 0.237 150 N C -0.503 175.138 175.510 0.218 0.000 1.129 150 N CA 0.001 53.199 53.050 0.246 0.000 0.854 150 N CB 0.052 38.653 38.487 0.190 0.000 1.083 150 N HN 0.755 nan 8.380 nan 0.000 0.504 151 Q N 0.489 120.418 119.800 0.216 0.000 2.290 151 Q HA 0.244 4.584 4.340 0.001 0.000 0.269 151 Q C -1.835 174.038 176.000 -0.211 0.000 1.016 151 Q CA -0.858 54.958 55.803 0.021 0.000 0.754 151 Q CB 0.739 29.499 28.738 0.036 0.000 1.247 151 Q HN 0.295 nan 8.270 nan 0.000 0.451 152 Y N 4.217 124.230 120.300 -0.479 0.000 2.677 152 Y HA 0.182 4.732 4.550 0.001 0.000 0.335 152 Y C 0.321 176.072 175.900 -0.249 0.000 1.162 152 Y CA 0.130 57.862 58.100 -0.613 0.000 1.483 152 Y CB 0.298 38.538 38.460 -0.366 0.000 1.209 152 Y HN 0.775 nan 8.280 nan 0.000 0.528 153 C N 4.135 122.982 119.300 -0.756 0.000 3.098 153 C HA 0.846 5.307 4.460 0.001 0.000 0.265 153 C C 0.746 175.539 174.990 -0.329 0.000 1.572 153 C CA -0.304 58.421 59.018 -0.488 0.000 1.788 153 C CB -1.134 26.573 27.740 -0.056 0.000 2.982 153 C HN 1.436 nan 8.230 nan 0.000 0.532 154 G N 1.106 109.416 108.800 -0.817 0.000 2.549 154 G HA2 -0.097 3.864 3.960 0.001 0.000 0.404 154 G HA3 -0.097 3.864 3.960 0.001 0.000 0.404 154 G C -0.093 174.830 174.900 0.039 0.000 1.292 154 G CA -0.263 44.742 45.100 -0.159 0.000 0.935 154 G HN 0.374 nan 8.290 nan 0.000 0.512 155 L N 1.369 122.582 121.223 -0.016 0.000 2.456 155 L HA 0.149 4.489 4.340 0.001 0.000 0.224 155 L C 2.946 179.523 176.870 -0.489 0.000 1.148 155 L CA 1.576 56.339 54.840 -0.129 0.000 0.825 155 L CB -0.397 41.623 42.059 -0.065 0.000 0.937 155 L HN 0.840 nan 8.230 nan 0.000 0.450 156 G N -1.425 106.510 108.800 -1.441 0.000 2.471 156 G HA2 -0.315 3.646 3.960 0.001 0.000 0.219 156 G HA3 -0.315 3.646 3.960 0.001 0.000 0.219 156 G C 1.235 175.801 174.900 -0.556 0.000 1.125 156 G CA 0.674 44.667 45.100 -1.844 0.000 0.775 156 G HN 0.417 nan 8.290 nan 0.000 0.548 157 H N 1.794 120.706 119.070 -0.264 0.000 2.278 157 H HA -0.277 4.280 4.556 0.001 0.000 0.287 157 H C 2.584 177.877 175.328 -0.057 0.000 1.107 157 H CA 2.597 58.644 56.048 -0.002 0.000 1.192 157 H CB -0.108 29.723 29.762 0.115 0.000 1.346 157 H HN 0.464 nan 8.280 nan 0.000 0.478 158 Q N 0.117 119.765 119.800 -0.254 0.000 2.437 158 Q HA -0.106 4.235 4.340 0.001 0.000 0.210 158 Q C 0.980 176.908 176.000 -0.120 0.000 0.972 158 Q CA 1.757 57.396 55.803 -0.273 0.000 0.903 158 Q CB -0.489 28.193 28.738 -0.093 0.000 0.967 158 Q HN 0.661 nan 8.270 nan 0.000 0.486 159 N N -0.392 118.254 118.700 -0.089 0.000 2.282 159 N HA 0.180 4.921 4.740 0.001 0.000 0.185 159 N C -0.021 175.561 175.510 0.119 0.000 1.099 159 N CA -0.206 52.901 53.050 0.095 0.000 0.878 159 N CB 0.344 38.856 38.487 0.041 0.000 0.993 159 N HN 0.147 nan 8.380 nan 0.000 0.481 160 M N 1.613 121.129 119.600 -0.140 0.000 2.435 160 M HA 0.174 4.654 4.480 0.001 0.000 0.338 160 M C -1.467 174.666 176.300 -0.278 0.000 1.628 160 M CA 0.596 55.813 55.300 -0.139 0.000 1.215 160 M CB -0.223 32.291 32.600 -0.145 0.000 1.905 160 M HN -0.108 nan 8.290 nan 0.000 0.457 161 F N 2.509 122.526 119.950 0.112 0.000 2.601 161 F HA 0.757 5.285 4.527 0.001 0.000 0.309 161 F C 0.385 176.290 175.800 0.175 0.000 1.089 161 F CA -0.661 57.408 58.000 0.115 0.000 0.940 161 F CB 2.021 41.026 39.000 0.009 0.000 1.273 161 F HN 0.558 nan 8.300 nan 0.000 0.450 162 G N 0.074 108.967 108.800 0.155 0.000 3.108 162 G HA2 0.729 4.690 3.960 0.001 0.000 0.268 162 G HA3 0.729 4.690 3.960 0.001 0.000 0.268 162 G C -1.540 173.342 174.900 -0.031 0.000 1.361 162 G CA -0.778 44.339 45.100 0.028 0.000 1.047 162 G HN 0.497 nan 8.290 nan 0.000 0.540 163 T N 0.002 114.548 114.554 -0.014 0.000 2.912 163 T HA 0.600 4.951 4.350 0.001 0.000 0.299 163 T C -0.824 173.879 174.700 0.004 0.000 1.052 163 T CA -0.135 61.965 62.100 -0.001 0.000 0.996 163 T CB 1.604 70.486 68.868 0.022 0.000 1.070 163 T HN 0.368 nan 8.240 nan 0.000 0.465 164 I N 2.095 122.671 120.570 0.010 0.000 2.466 164 I HA 0.473 4.644 4.170 0.001 0.000 0.289 164 I C -0.804 175.311 176.117 -0.003 0.000 1.026 164 I CA -1.081 60.208 61.300 -0.018 0.000 1.078 164 I CB 2.142 40.078 38.000 -0.107 0.000 1.249 164 I HN 0.272 nan 8.210 nan 0.000 0.429 165 V N 6.703 126.598 119.914 -0.033 0.000 2.398 165 V HA 0.325 4.445 4.120 0.001 0.000 0.286 165 V C -0.152 175.893 176.094 -0.083 0.000 1.026 165 V CA -0.713 61.577 62.300 -0.016 0.000 0.868 165 V CB 1.907 33.722 31.823 -0.013 0.000 0.982 165 V HN 0.499 nan 8.190 nan 0.000 0.443 166 V N 4.205 124.090 119.914 -0.048 0.000 2.347 166 V HA 0.556 4.676 4.120 0.001 0.000 0.280 166 V C -0.012 176.071 176.094 -0.019 0.000 1.021 166 V CA -0.820 61.417 62.300 -0.105 0.000 0.847 166 V CB 1.046 32.717 31.823 -0.252 0.000 0.990 166 V HN 0.850 nan 8.190 nan 0.000 0.444 167 K N 4.932 125.306 120.400 -0.044 0.000 2.412 167 K HA 0.175 4.496 4.320 0.001 0.000 0.284 167 K C 0.569 177.169 176.600 -0.000 0.000 1.046 167 K CA 0.260 56.532 56.287 -0.025 0.000 0.999 167 K CB 0.763 33.234 32.500 -0.048 0.000 0.941 167 K HN 0.989 nan 8.250 nan 0.000 0.474 168 E N 0.000 120.208 120.200 0.013 0.000 2.725 168 E HA 0.000 4.350 4.350 0.001 0.000 0.291 168 E CA 0.000 56.414 56.400 0.024 0.000 0.976 168 E CB 0.000 29.711 29.700 0.019 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440