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 3k9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIEIRKLSI EDLETLIEVA RESWKWTYAG IYSEEYIESW IREKYSKEKL DATA SEQUENCE LNEIVRSQSN LDILFLGAFA DSTLIGFIEL KIIANKAELL RLYLKPEYTH DATA SEQUENCE KKIGKTLLLE AEKIMKKKGI LECRLYVHRQ NSVGFSFYYK NGFKVEDTDG DATA SEQUENCE SDFIMEKKY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 S N 4.804 120.544 115.700 0.066 0.000 2.498 2 S HA 0.771 5.249 4.470 0.013 0.000 0.317 2 S C -1.209 173.433 174.600 0.071 0.000 1.090 2 S CA -0.527 57.709 58.200 0.059 0.000 1.089 2 S CB 0.820 64.047 63.200 0.046 0.000 0.997 2 S HN 0.546 nan 8.310 nan 0.000 0.470 3 I N 4.851 125.463 120.570 0.072 0.000 2.339 3 I HA 0.431 4.609 4.170 0.013 0.000 0.290 3 I C 0.008 176.178 176.117 0.088 0.000 0.994 3 I CA -0.076 61.274 61.300 0.084 0.000 1.191 3 I CB 1.533 39.579 38.000 0.077 0.000 1.343 3 I HN 0.560 nan 8.210 nan 0.000 0.458 4 E N 6.560 126.832 120.200 0.121 0.000 2.195 4 E HA 0.518 4.876 4.350 0.013 0.000 0.271 4 E C -0.865 175.847 176.600 0.187 0.000 0.923 4 E CA -0.697 55.769 56.400 0.110 0.000 0.790 4 E CB 2.723 32.451 29.700 0.047 0.000 1.155 4 E HN 0.241 nan 8.360 nan 0.000 0.402 5 I N 2.880 123.536 120.570 0.143 0.000 2.404 5 I HA 0.429 4.606 4.170 0.013 0.000 0.293 5 I C 0.273 176.474 176.117 0.141 0.000 0.992 5 I CA -0.560 60.845 61.300 0.175 0.000 1.149 5 I CB 1.173 39.251 38.000 0.129 0.000 1.315 5 I HN 0.564 nan 8.210 nan 0.000 0.446 6 R N 3.554 124.166 120.500 0.186 0.000 2.712 6 R HA 0.503 4.851 4.340 0.013 0.000 0.272 6 R C -1.191 175.195 176.300 0.143 0.000 1.032 6 R CA -1.132 55.033 56.100 0.109 0.000 0.874 6 R CB 1.443 31.742 30.300 -0.001 0.000 1.256 6 R HN 0.242 nan 8.270 nan 0.000 0.468 7 K N 1.364 121.818 120.400 0.090 0.000 2.489 7 K HA 0.063 4.391 4.320 0.013 0.000 0.278 7 K C -0.090 176.553 176.600 0.072 0.000 1.000 7 K CA 0.103 56.442 56.287 0.086 0.000 1.012 7 K CB 0.281 32.822 32.500 0.069 0.000 0.903 7 K HN 0.305 nan 8.250 nan 0.000 0.485 8 L N 1.917 123.152 121.223 0.020 0.000 2.452 8 L HA 0.092 4.440 4.340 0.013 0.000 0.267 8 L C 0.744 177.605 176.870 -0.016 0.000 1.188 8 L CA 0.181 55.001 54.840 -0.033 0.000 0.821 8 L CB 0.938 42.811 42.059 -0.311 0.000 1.102 8 L HN 0.809 nan 8.230 nan 0.000 0.470 9 S N 1.059 116.757 115.700 -0.003 0.000 2.697 9 S HA 0.412 4.889 4.470 0.013 0.000 0.289 9 S C 0.661 175.259 174.600 -0.004 0.000 1.149 9 S CA -0.742 57.459 58.200 0.002 0.000 0.850 9 S CB 1.166 64.367 63.200 0.003 0.000 1.151 9 S HN 0.668 nan 8.310 nan 0.000 0.491 10 I N -0.695 119.876 120.570 0.001 0.000 2.493 10 I HA -0.061 4.116 4.170 0.013 0.000 0.254 10 I C 1.860 177.976 176.117 -0.001 0.000 1.160 10 I CA 1.692 62.991 61.300 -0.002 0.000 1.445 10 I CB -0.685 37.316 38.000 0.002 0.000 1.086 10 I HN 0.894 nan 8.210 nan 0.000 0.433 11 E N 0.949 121.152 120.200 0.005 0.000 2.338 11 E HA -0.185 4.172 4.350 0.013 0.000 0.197 11 E C 0.895 177.509 176.600 0.024 0.000 1.007 11 E CA 1.018 57.425 56.400 0.011 0.000 0.849 11 E CB -0.440 29.266 29.700 0.010 0.000 0.774 11 E HN 0.550 nan 8.360 nan 0.000 0.506 12 D N 0.658 121.074 120.400 0.027 0.000 2.349 12 D HA -0.021 4.627 4.640 0.013 0.000 0.224 12 D C 1.648 177.930 176.300 -0.030 0.000 1.029 12 D CA 0.091 54.107 54.000 0.026 0.000 0.879 12 D CB 0.233 41.059 40.800 0.044 0.000 0.906 12 D HN 0.186 nan 8.370 nan 0.000 0.528 13 L N 1.406 122.614 121.223 -0.025 0.000 1.994 13 L HA -0.202 4.145 4.340 0.013 0.000 0.208 13 L C 1.789 178.642 176.870 -0.028 0.000 1.071 13 L CA 1.965 56.786 54.840 -0.032 0.000 0.745 13 L CB -0.210 41.839 42.059 -0.017 0.000 0.892 13 L HN -0.232 nan 8.230 nan 0.000 0.431 14 E N -0.733 119.456 120.200 -0.017 0.000 2.106 14 E HA -0.154 4.204 4.350 0.013 0.000 0.192 14 E C 2.163 178.751 176.600 -0.020 0.000 0.984 14 E CA 1.690 58.082 56.400 -0.013 0.000 0.806 14 E CB -0.609 29.087 29.700 -0.007 0.000 0.750 14 E HN 0.744 nan 8.360 nan 0.000 0.458 15 T N -0.697 113.841 114.554 -0.026 0.000 2.904 15 T HA -0.072 4.285 4.350 0.013 0.000 0.267 15 T C 1.874 176.541 174.700 -0.056 0.000 1.059 15 T CA 0.601 62.680 62.100 -0.036 0.000 1.137 15 T CB -0.319 68.528 68.868 -0.035 0.000 0.879 15 T HN 0.064 nan 8.240 nan 0.000 0.467 16 L N 1.080 122.254 121.223 -0.082 0.000 2.042 16 L HA 0.113 4.461 4.340 0.013 0.000 0.210 16 L C 2.369 179.186 176.870 -0.088 0.000 1.076 16 L CA 1.487 56.251 54.840 -0.128 0.000 0.749 16 L CB -0.609 41.317 42.059 -0.222 0.000 0.893 16 L HN 0.319 nan 8.230 nan 0.000 0.432 17 I N -0.789 119.754 120.570 -0.046 0.000 2.286 17 I HA -0.234 3.944 4.170 0.013 0.000 0.248 17 I C 2.303 178.379 176.117 -0.068 0.000 1.115 17 I CA 0.890 62.166 61.300 -0.041 0.000 1.392 17 I CB -0.411 37.590 38.000 0.002 0.000 1.065 17 I HN 0.273 nan 8.210 nan 0.000 0.418 18 E N 0.484 120.663 120.200 -0.035 0.000 2.072 18 E HA -0.103 4.254 4.350 0.013 0.000 0.190 18 E C 2.447 179.046 176.600 -0.002 0.000 0.982 18 E CA 0.881 57.270 56.400 -0.017 0.000 0.803 18 E CB -0.563 29.132 29.700 -0.008 0.000 0.755 18 E HN 0.277 nan 8.360 nan 0.000 0.453 19 V N 1.877 121.799 119.914 0.013 0.000 2.233 19 V HA -0.310 3.818 4.120 0.013 0.000 0.247 19 V C 2.435 178.592 176.094 0.106 0.000 1.050 19 V CA 2.112 64.453 62.300 0.068 0.000 1.010 19 V CB -1.086 30.813 31.823 0.127 0.000 0.637 19 V HN 0.279 nan 8.190 nan 0.000 0.444 20 A N -0.042 122.826 122.820 0.079 0.000 1.873 20 A HA -0.329 3.999 4.320 0.013 0.000 0.218 20 A C 2.423 179.947 177.584 -0.100 0.000 1.193 20 A CA 2.504 54.475 52.037 -0.110 0.000 0.629 20 A CB -0.713 17.780 19.000 -0.846 0.000 0.826 20 A HN 0.501 nan 8.150 nan 0.000 0.447 21 R N -0.254 120.176 120.500 -0.116 0.000 2.083 21 R HA -0.193 4.155 4.340 0.013 0.000 0.237 21 R C 2.092 178.457 176.300 0.109 0.000 1.137 21 R CA 2.013 58.104 56.100 -0.014 0.000 0.951 21 R CB -0.345 29.948 30.300 -0.012 0.000 0.851 21 R HN 0.716 nan 8.270 nan 0.000 0.434 22 E N -0.465 119.791 120.200 0.094 0.000 2.106 22 E HA -0.131 4.227 4.350 0.013 0.000 0.192 22 E C 1.997 178.714 176.600 0.194 0.000 0.984 22 E CA 1.184 57.658 56.400 0.122 0.000 0.806 22 E CB -0.032 29.707 29.700 0.066 0.000 0.750 22 E HN 0.243 nan 8.360 nan 0.000 0.458 23 S N -0.321 115.498 115.700 0.200 0.000 2.368 23 S HA -0.140 4.338 4.470 0.013 0.000 0.224 23 S C 1.476 176.280 174.600 0.341 0.000 1.029 23 S CA 0.807 59.174 58.200 0.278 0.000 0.988 23 S CB -0.171 63.195 63.200 0.277 0.000 0.838 23 S HN 0.359 nan 8.310 nan 0.000 0.462 24 W N 1.892 123.266 121.300 0.123 0.000 2.381 24 W HA 0.092 4.759 4.660 0.010 0.000 0.301 24 W C 2.414 179.108 176.519 0.292 0.000 1.205 24 W CA 0.943 58.440 57.345 0.253 0.000 1.285 24 W CB -0.210 29.322 29.460 0.119 0.000 1.133 24 W HN 0.260 nan 8.180 nan 0.000 0.521 25 K N -1.656 119.000 120.400 0.426 0.000 2.097 25 K HA -0.217 4.111 4.320 0.013 0.000 0.206 25 K C 1.815 178.574 176.600 0.264 0.000 1.049 25 K CA 1.627 58.104 56.287 0.317 0.000 0.933 25 K CB -0.670 31.976 32.500 0.243 0.000 0.717 25 K HN 0.193 nan 8.250 nan 0.000 0.442 26 W N 1.625 122.970 121.300 0.073 0.000 2.444 26 W HA -0.115 4.552 4.660 0.012 0.000 0.308 26 W C 1.899 178.369 176.519 -0.080 0.000 1.183 26 W CA 1.531 58.878 57.345 0.002 0.000 1.340 26 W CB -0.479 28.978 29.460 -0.005 0.000 1.138 26 W HN -0.130 nan 8.180 nan 0.000 0.510 27 T N -0.165 114.303 114.554 -0.144 0.000 2.788 27 T HA -0.237 4.121 4.350 0.013 0.000 0.268 27 T C 0.829 175.058 174.700 -0.785 0.000 1.044 27 T CA 1.541 63.239 62.100 -0.670 0.000 1.139 27 T CB -0.562 67.858 68.868 -0.746 0.000 0.867 27 T HN 0.148 nan 8.240 nan 0.000 0.454 28 Y N 0.371 120.515 120.300 -0.261 0.000 2.607 28 Y HA 0.629 5.186 4.550 0.012 0.000 0.266 28 Y C 2.048 177.831 175.900 -0.194 0.000 1.178 28 Y CA -0.890 57.038 58.100 -0.287 0.000 1.226 28 Y CB -0.565 37.792 38.460 -0.172 0.000 1.144 28 Y HN 0.156 nan 8.280 nan 0.000 0.528 29 A N 0.387 123.150 122.820 -0.095 0.000 1.917 29 A HA -0.183 4.144 4.320 0.013 0.000 0.219 29 A C 2.438 179.965 177.584 -0.095 0.000 1.182 29 A CA 2.017 54.018 52.037 -0.060 0.000 0.633 29 A CB -1.122 17.821 19.000 -0.096 0.000 0.819 29 A HN 0.493 nan 8.150 nan 0.000 0.448 30 G N -1.777 106.918 108.800 -0.176 0.000 3.088 30 G HA2 0.321 4.288 3.960 0.013 0.000 0.212 30 G HA3 0.321 4.288 3.960 0.013 0.000 0.212 30 G C 1.063 175.846 174.900 -0.195 0.000 1.173 30 G CA 0.680 45.684 45.100 -0.162 0.000 0.779 30 G HN 0.481 nan 8.290 nan 0.000 0.540 31 I N -2.066 118.351 120.570 -0.255 0.000 3.650 31 I HA 0.304 4.481 4.170 0.013 0.000 0.261 31 I C -0.097 175.716 176.117 -0.508 0.000 1.154 31 I CA -0.238 60.773 61.300 -0.480 0.000 1.418 31 I CB 0.466 38.013 38.000 -0.755 0.000 1.539 31 I HN -0.121 nan 8.210 nan 0.000 0.449 32 Y N 1.632 121.832 120.300 -0.167 0.000 2.496 32 Y HA 0.396 4.954 4.550 0.013 0.000 0.331 32 Y C 0.876 176.764 175.900 -0.020 0.000 1.140 32 Y CA -1.755 56.244 58.100 -0.168 0.000 1.166 32 Y CB 0.978 39.332 38.460 -0.178 0.000 1.249 32 Y HN -0.002 nan 8.280 nan 0.000 0.479 33 S N -0.323 115.500 115.700 0.205 0.000 2.593 33 S HA 0.079 4.557 4.470 0.013 0.000 0.269 33 S C 0.958 175.690 174.600 0.220 0.000 1.334 33 S CA -0.521 57.782 58.200 0.171 0.000 1.015 33 S CB 0.872 64.165 63.200 0.155 0.000 0.912 33 S HN 0.799 nan 8.310 nan 0.000 0.541 34 E N 1.062 121.359 120.200 0.161 0.000 2.097 34 E HA -0.224 4.134 4.350 0.013 0.000 0.196 34 E C 1.839 178.536 176.600 0.162 0.000 1.000 34 E CA 2.039 58.533 56.400 0.157 0.000 0.804 34 E CB -0.143 29.623 29.700 0.110 0.000 0.740 34 E HN 0.827 nan 8.360 nan 0.000 0.454 35 E N -0.546 119.743 120.200 0.149 0.000 2.072 35 E HA -0.196 4.162 4.350 0.013 0.000 0.191 35 E C 1.718 178.402 176.600 0.141 0.000 0.985 35 E CA 1.050 57.523 56.400 0.121 0.000 0.801 35 E CB -0.300 29.460 29.700 0.101 0.000 0.750 35 E HN 0.340 nan 8.360 nan 0.000 0.452 36 Y N 1.054 121.398 120.300 0.074 0.000 2.114 36 Y HA -0.270 4.288 4.550 0.012 0.000 0.282 36 Y C 1.900 177.841 175.900 0.068 0.000 1.165 36 Y CA 1.683 59.814 58.100 0.052 0.000 1.148 36 Y CB -0.086 38.389 38.460 0.025 0.000 0.972 36 Y HN -0.014 nan 8.280 nan 0.000 0.504 37 I N -0.158 120.612 120.570 0.333 0.000 2.179 37 I HA -0.272 3.906 4.170 0.013 0.000 0.242 37 I C 2.581 178.777 176.117 0.131 0.000 1.088 37 I CA 1.682 63.169 61.300 0.311 0.000 1.357 37 I CB -0.472 37.769 38.000 0.403 0.000 1.051 37 I HN 0.295 nan 8.210 nan 0.000 0.409 38 E N 0.820 121.081 120.200 0.100 0.000 2.106 38 E HA -0.166 4.192 4.350 0.013 0.000 0.192 38 E C 2.282 178.869 176.600 -0.022 0.000 0.984 38 E CA 1.327 57.751 56.400 0.041 0.000 0.806 38 E CB 0.110 29.836 29.700 0.044 0.000 0.750 38 E HN 0.358 nan 8.360 nan 0.000 0.458 39 S N 0.572 116.241 115.700 -0.052 0.000 2.368 39 S HA -0.134 4.343 4.470 0.013 0.000 0.225 39 S C 1.404 175.890 174.600 -0.189 0.000 1.030 39 S CA 0.932 59.057 58.200 -0.126 0.000 0.999 39 S CB -0.442 62.664 63.200 -0.156 0.000 0.844 39 S HN 0.486 nan 8.310 nan 0.000 0.459 40 W N 2.271 123.308 121.300 -0.438 0.000 2.355 40 W HA -0.136 4.530 4.660 0.011 0.000 0.309 40 W C 1.562 177.835 176.519 -0.410 0.000 1.206 40 W CA 1.020 58.031 57.345 -0.558 0.000 1.284 40 W CB -0.353 28.573 29.460 -0.888 0.000 1.145 40 W HN 0.198 nan 8.180 nan 0.000 0.502 41 I N 0.843 121.362 120.570 -0.085 0.000 2.179 41 I HA -0.280 3.898 4.170 0.013 0.000 0.242 41 I C 2.599 178.688 176.117 -0.047 0.000 1.088 41 I CA 1.586 62.867 61.300 -0.031 0.000 1.357 41 I CB -1.665 36.306 38.000 -0.048 0.000 1.051 41 I HN 0.060 nan 8.210 nan 0.000 0.409 42 R N 0.822 121.269 120.500 -0.089 0.000 2.096 42 R HA -0.177 4.171 4.340 0.013 0.000 0.235 42 R C 2.027 178.237 176.300 -0.151 0.000 1.127 42 R CA 1.555 57.598 56.100 -0.094 0.000 0.968 42 R CB 0.148 30.395 30.300 -0.087 0.000 0.861 42 R HN 0.491 nan 8.270 nan 0.000 0.440 43 E N -0.580 119.470 120.200 -0.249 0.000 2.099 43 E HA -0.063 4.295 4.350 0.013 0.000 0.191 43 E C 1.878 178.231 176.600 -0.411 0.000 0.962 43 E CA 0.586 56.795 56.400 -0.319 0.000 0.826 43 E CB 0.172 29.647 29.700 -0.375 0.000 0.788 43 E HN 0.039 nan 8.360 nan 0.000 0.461 44 K N 0.098 120.139 120.400 -0.599 0.000 2.228 44 K HA -0.012 4.316 4.320 0.013 0.000 0.202 44 K C 0.611 176.794 176.600 -0.695 0.000 1.051 44 K CA 0.830 56.666 56.287 -0.752 0.000 0.960 44 K CB 0.087 31.898 32.500 -1.147 0.000 0.743 44 K HN 0.130 nan 8.250 nan 0.000 0.458 45 Y N 0.467 120.604 120.300 -0.271 0.000 2.720 45 Y HA 0.224 4.783 4.550 0.015 0.000 0.277 45 Y C 0.180 176.001 175.900 -0.133 0.000 1.144 45 Y CA -0.881 57.121 58.100 -0.164 0.000 1.221 45 Y CB -0.127 38.254 38.460 -0.132 0.000 1.163 45 Y HN -0.130 nan 8.280 nan 0.000 0.537 46 S N -0.568 115.087 115.700 -0.076 0.000 2.566 46 S HA 0.007 4.485 4.470 0.013 0.000 0.280 46 S C 1.370 175.943 174.600 -0.045 0.000 1.343 46 S CA -0.511 57.651 58.200 -0.063 0.000 1.036 46 S CB 1.146 64.288 63.200 -0.097 0.000 0.866 46 S HN 0.490 nan 8.310 nan 0.000 0.526 47 K N 1.484 121.866 120.400 -0.031 0.000 2.059 47 K HA -0.207 4.121 4.320 0.013 0.000 0.212 47 K C 2.047 178.626 176.600 -0.035 0.000 1.050 47 K CA 2.261 58.533 56.287 -0.025 0.000 0.927 47 K CB -0.290 32.197 32.500 -0.021 0.000 0.714 47 K HN 0.680 nan 8.250 nan 0.000 0.447 48 E N 0.580 120.752 120.200 -0.047 0.000 2.047 48 E HA -0.134 4.224 4.350 0.013 0.000 0.191 48 E C 1.842 178.406 176.600 -0.060 0.000 0.987 48 E CA 1.161 57.532 56.400 -0.048 0.000 0.799 48 E CB 0.008 29.677 29.700 -0.052 0.000 0.752 48 E HN 0.183 nan 8.360 nan 0.000 0.449 49 K N 0.405 120.753 120.400 -0.087 0.000 2.026 49 K HA -0.081 4.247 4.320 0.013 0.000 0.208 49 K C 2.012 178.553 176.600 -0.098 0.000 1.048 49 K CA 0.969 57.187 56.287 -0.115 0.000 0.929 49 K CB -0.146 32.248 32.500 -0.176 0.000 0.713 49 K HN 0.067 nan 8.250 nan 0.000 0.439 50 L N 0.915 122.089 121.223 -0.082 0.000 2.046 50 L HA -0.203 4.144 4.340 0.013 0.000 0.208 50 L C 2.448 179.333 176.870 0.024 0.000 1.077 50 L CA 0.985 55.811 54.840 -0.022 0.000 0.747 50 L CB -0.391 41.670 42.059 0.005 0.000 0.896 50 L HN 0.280 nan 8.230 nan 0.000 0.432 51 L N -0.084 121.140 121.223 0.001 0.000 2.013 51 L HA -0.311 4.037 4.340 0.013 0.000 0.212 51 L C 2.402 179.282 176.870 0.016 0.000 1.073 51 L CA 1.833 56.678 54.840 0.008 0.000 0.753 51 L CB -0.538 41.517 42.059 -0.007 0.000 0.890 51 L HN 0.396 nan 8.230 nan 0.000 0.432 52 N N -0.013 118.684 118.700 -0.005 0.000 2.104 52 N HA -0.223 4.525 4.740 0.013 0.000 0.190 52 N C 1.708 177.222 175.510 0.007 0.000 1.024 52 N CA 1.626 54.671 53.050 -0.009 0.000 0.853 52 N CB 0.049 38.516 38.487 -0.034 0.000 1.008 52 N HN 0.319 nan 8.380 nan 0.000 0.424 53 E N -0.307 119.899 120.200 0.011 0.000 2.072 53 E HA -0.089 4.269 4.350 0.013 0.000 0.191 53 E C 2.029 178.724 176.600 0.157 0.000 0.985 53 E CA 0.966 57.379 56.400 0.021 0.000 0.801 53 E CB -0.064 29.609 29.700 -0.045 0.000 0.750 53 E HN 0.448 nan 8.360 nan 0.000 0.452 54 I N 0.648 121.356 120.570 0.229 0.000 2.179 54 I HA -0.267 3.911 4.170 0.013 0.000 0.242 54 I C 2.284 178.485 176.117 0.139 0.000 1.088 54 I CA 0.871 62.312 61.300 0.235 0.000 1.357 54 I CB -0.215 37.845 38.000 0.101 0.000 1.051 54 I HN 0.012 nan 8.210 nan 0.000 0.409 55 V N 0.650 120.612 119.914 0.080 0.000 2.358 55 V HA -0.249 3.879 4.120 0.013 0.000 0.246 55 V C 2.536 178.662 176.094 0.052 0.000 1.047 55 V CA 1.715 64.046 62.300 0.052 0.000 1.035 55 V CB -0.779 31.061 31.823 0.027 0.000 0.658 55 V HN 0.354 nan 8.190 nan 0.000 0.452 56 R N 0.905 121.433 120.500 0.048 0.000 2.083 56 R HA -0.176 4.172 4.340 0.013 0.000 0.237 56 R C 2.597 178.931 176.300 0.057 0.000 1.137 56 R CA 1.846 57.967 56.100 0.035 0.000 0.951 56 R CB -0.642 29.664 30.300 0.010 0.000 0.851 56 R HN 0.673 nan 8.270 nan 0.000 0.434 57 S N 0.029 115.790 115.700 0.102 0.000 2.469 57 S HA -0.191 4.287 4.470 0.013 0.000 0.238 57 S C 1.876 176.547 174.600 0.118 0.000 0.998 57 S CA 1.162 59.448 58.200 0.143 0.000 0.957 57 S CB 0.043 63.428 63.200 0.308 0.000 0.764 57 S HN 0.250 nan 8.310 nan 0.000 0.514 58 Q N 1.069 120.923 119.800 0.090 0.000 2.163 58 Q HA 0.163 4.511 4.340 0.013 0.000 0.198 58 Q C 1.836 177.866 176.000 0.050 0.000 0.954 58 Q CA 1.491 57.335 55.803 0.067 0.000 0.851 58 Q CB 0.068 28.837 28.738 0.052 0.000 0.928 58 Q HN 0.704 nan 8.270 nan 0.000 0.459 59 S N -0.177 115.549 115.700 0.043 0.000 2.540 59 S HA 0.166 4.644 4.470 0.013 0.000 0.218 59 S C 0.213 174.831 174.600 0.031 0.000 0.977 59 S CA -0.360 57.859 58.200 0.031 0.000 0.918 59 S CB 0.267 63.482 63.200 0.024 0.000 0.806 59 S HN 0.158 nan 8.310 nan 0.000 0.496 60 N N 1.500 120.223 118.700 0.039 0.000 2.518 60 N HA 0.372 5.119 4.740 0.013 0.000 0.254 60 N C 0.373 175.908 175.510 0.042 0.000 0.979 60 N CA -0.289 52.782 53.050 0.034 0.000 0.930 60 N CB 0.923 39.428 38.487 0.029 0.000 1.152 60 N HN 0.112 nan 8.380 nan 0.000 0.505 61 L N 1.225 122.469 121.223 0.036 0.000 2.275 61 L HA -0.026 4.321 4.340 0.013 0.000 0.215 61 L C 0.576 177.470 176.870 0.039 0.000 1.119 61 L CA 0.818 55.681 54.840 0.038 0.000 0.790 61 L CB 0.088 42.165 42.059 0.029 0.000 0.919 61 L HN 0.396 nan 8.230 nan 0.000 0.443 62 D N 0.000 120.421 120.400 0.035 0.000 2.340 62 D HA 0.207 4.855 4.640 0.013 0.000 0.220 62 D C 0.457 176.781 176.300 0.040 0.000 1.039 62 D CA 0.543 54.563 54.000 0.034 0.000 0.866 62 D CB 0.479 41.295 40.800 0.026 0.000 0.913 62 D HN 0.261 nan 8.370 nan 0.000 0.523 63 I N 1.465 122.064 120.570 0.048 0.000 2.382 63 I HA 0.150 4.328 4.170 0.013 0.000 0.286 63 I C -0.938 175.240 176.117 0.102 0.000 1.002 63 I CA -0.795 60.539 61.300 0.056 0.000 1.135 63 I CB 1.609 39.628 38.000 0.032 0.000 1.288 63 I HN -0.386 nan 8.210 nan 0.000 0.448 64 L N 7.516 128.814 121.223 0.125 0.000 2.272 64 L HA 0.435 4.782 4.340 0.013 0.000 0.289 64 L C -0.752 176.297 176.870 0.298 0.000 1.032 64 L CA -0.141 54.808 54.840 0.181 0.000 0.810 64 L CB 0.686 42.838 42.059 0.155 0.000 1.205 64 L HN 0.342 nan 8.230 nan 0.000 0.422 65 F N 5.349 125.371 119.950 0.120 0.000 2.771 65 F HA 0.589 5.126 4.527 0.017 0.000 0.365 65 F C -1.143 174.751 175.800 0.157 0.000 1.169 65 F CA -1.088 57.000 58.000 0.147 0.000 1.093 65 F CB 0.847 39.913 39.000 0.109 0.000 1.363 65 F HN 0.199 nan 8.300 nan 0.000 0.496 66 L N 3.804 125.202 121.223 0.293 0.000 2.342 66 L HA 0.878 5.226 4.340 0.013 0.000 0.271 66 L C 0.430 177.393 176.870 0.155 0.000 1.008 66 L CA -1.187 53.763 54.840 0.183 0.000 0.818 66 L CB 2.111 44.288 42.059 0.195 0.000 1.296 66 L HN 0.599 nan 8.230 nan 0.000 0.427 67 G N 0.514 109.401 108.800 0.145 0.000 2.420 67 G HA2 0.684 4.651 3.960 0.013 0.000 0.331 67 G HA3 0.684 4.651 3.960 0.013 0.000 0.331 67 G C -1.112 173.815 174.900 0.046 0.000 1.168 67 G CA -0.548 44.562 45.100 0.017 0.000 0.936 67 G HN 0.722 nan 8.290 nan 0.000 0.479 68 A N 1.054 123.796 122.820 -0.131 0.000 2.260 68 A HA 0.743 5.071 4.320 0.013 0.000 0.314 68 A C -1.181 176.243 177.584 -0.265 0.000 1.257 68 A CA -0.506 51.493 52.037 -0.063 0.000 0.871 68 A CB 0.229 19.194 19.000 -0.058 0.000 1.166 68 A HN 0.490 nan 8.150 nan 0.000 0.522 69 F N 1.915 121.841 119.950 -0.039 0.000 2.402 69 F HA 0.555 5.088 4.527 0.011 0.000 0.355 69 F C 0.700 176.464 175.800 -0.061 0.000 1.123 69 F CA -0.458 57.505 58.000 -0.061 0.000 1.021 69 F CB 2.033 41.011 39.000 -0.036 0.000 1.160 69 F HN 0.638 nan 8.300 nan 0.000 0.451 70 A N 3.004 125.831 122.820 0.011 0.000 2.294 70 A HA 0.439 4.767 4.320 0.013 0.000 0.316 70 A C -0.022 177.601 177.584 0.064 0.000 1.359 70 A CA -0.607 51.443 52.037 0.021 0.000 0.956 70 A CB -0.180 18.780 19.000 -0.066 0.000 1.155 70 A HN 0.854 nan 8.150 nan 0.000 0.544 71 D N 2.791 123.242 120.400 0.084 0.000 2.697 71 D HA -0.269 4.379 4.640 0.013 0.000 0.235 71 D C 0.855 177.201 176.300 0.077 0.000 1.167 71 D CA 1.899 55.942 54.000 0.071 0.000 0.656 71 D CB -1.376 39.464 40.800 0.067 0.000 1.025 71 D HN 1.724 nan 8.370 nan 0.000 0.419 72 S N -3.801 111.964 115.700 0.110 0.000 2.857 72 S HA -0.240 4.238 4.470 0.013 0.000 0.268 72 S C 0.321 175.055 174.600 0.223 0.000 1.297 72 S CA 1.769 60.045 58.200 0.127 0.000 1.280 72 S CB -1.639 61.590 63.200 0.048 0.000 1.562 72 S HN 0.413 nan 8.310 nan 0.000 0.661 73 T N 3.121 117.770 114.554 0.158 0.000 2.767 73 T HA 0.628 4.986 4.350 0.013 0.000 0.284 73 T C -0.198 174.467 174.700 -0.059 0.000 0.973 73 T CA -0.289 61.853 62.100 0.070 0.000 0.996 73 T CB 1.421 70.283 68.868 -0.009 0.000 0.927 73 T HN 0.553 nan 8.240 nan 0.000 0.456 74 L N 5.195 126.304 121.223 -0.190 0.000 2.562 74 L HA 0.215 4.562 4.340 0.013 0.000 0.271 74 L C 0.509 177.132 176.870 -0.412 0.000 1.167 74 L CA 0.315 54.775 54.840 -0.632 0.000 0.917 74 L CB -0.072 41.633 42.059 -0.590 0.000 1.187 74 L HN 0.698 nan 8.230 nan 0.000 0.482 75 I N 1.998 122.296 120.570 -0.454 0.000 4.147 75 I HA 0.730 4.908 4.170 0.013 0.000 0.329 75 I C 0.449 176.420 176.117 -0.243 0.000 1.424 75 I CA 0.091 61.140 61.300 -0.418 0.000 1.127 75 I CB 0.069 37.548 38.000 -0.867 0.000 1.128 75 I HN 0.518 nan 8.210 nan 0.000 0.417 76 G N 0.746 109.446 108.800 -0.167 0.000 2.466 76 G HA2 0.597 4.565 3.960 0.013 0.000 0.291 76 G HA3 0.597 4.565 3.960 0.013 0.000 0.291 76 G C -1.638 173.303 174.900 0.069 0.000 1.460 76 G CA -0.434 44.626 45.100 -0.067 0.000 0.791 76 G HN 0.366 nan 8.290 nan 0.000 0.505 77 F N -1.347 118.617 119.950 0.024 0.000 2.741 77 F HA 0.875 5.409 4.527 0.010 0.000 0.313 77 F C -1.507 174.408 175.800 0.192 0.000 1.153 77 F CA -1.496 56.546 58.000 0.071 0.000 0.931 77 F CB 1.681 40.717 39.000 0.060 0.000 1.335 77 F HN 0.639 nan 8.300 nan 0.000 0.460 78 I N 0.954 121.792 120.570 0.447 0.000 2.722 78 I HA 0.477 4.655 4.170 0.013 0.000 0.295 78 I C -1.828 174.643 176.117 0.590 0.000 1.161 78 I CA -0.424 61.107 61.300 0.385 0.000 1.032 78 I CB 2.237 40.378 38.000 0.235 0.000 1.244 78 I HN 0.933 nan 8.210 nan 0.000 0.421 79 E N 7.061 127.551 120.200 0.483 0.000 2.224 79 E HA 0.621 4.978 4.350 0.013 0.000 0.265 79 E C -2.067 174.656 176.600 0.204 0.000 0.878 79 E CA -0.603 55.997 56.400 0.333 0.000 0.759 79 E CB 1.808 31.583 29.700 0.124 0.000 1.164 79 E HN 0.468 nan 8.360 nan 0.000 0.414 80 L N 3.117 124.435 121.223 0.158 0.000 2.401 80 L HA 0.554 4.902 4.340 0.013 0.000 0.266 80 L C -0.728 176.191 176.870 0.082 0.000 0.991 80 L CA -0.808 54.108 54.840 0.126 0.000 0.818 80 L CB 1.936 44.080 42.059 0.142 0.000 1.321 80 L HN 0.350 nan 8.230 nan 0.000 0.413 81 K N 1.888 122.330 120.400 0.071 0.000 2.221 81 K HA 0.742 5.069 4.320 0.013 0.000 0.258 81 K C -1.211 175.424 176.600 0.058 0.000 0.944 81 K CA -0.193 56.124 56.287 0.050 0.000 0.823 81 K CB 1.627 34.148 32.500 0.034 0.000 1.113 81 K HN 0.438 nan 8.250 nan 0.000 0.431 82 I N 4.875 125.473 120.570 0.047 0.000 2.354 82 I HA 0.426 4.604 4.170 0.013 0.000 0.292 82 I C -0.631 175.508 176.117 0.037 0.000 0.989 82 I CA -0.491 60.835 61.300 0.043 0.000 1.188 82 I CB 0.952 38.972 38.000 0.033 0.000 1.342 82 I HN 0.391 nan 8.210 nan 0.000 0.457 83 I N 5.219 125.813 120.570 0.040 0.000 2.619 83 I HA 0.429 4.607 4.170 0.013 0.000 0.292 83 I C 0.589 176.727 176.117 0.036 0.000 1.100 83 I CA -0.908 60.413 61.300 0.035 0.000 1.043 83 I CB 2.082 40.105 38.000 0.038 0.000 1.239 83 I HN 0.719 nan 8.210 nan 0.000 0.420 84 A N 4.919 127.756 122.820 0.029 0.000 2.665 84 A HA -0.283 4.045 4.320 0.013 0.000 0.301 84 A C 1.153 178.754 177.584 0.029 0.000 1.509 84 A CA 1.320 53.374 52.037 0.028 0.000 0.789 84 A CB -1.571 17.447 19.000 0.030 0.000 1.024 84 A HN 1.092 nan 8.150 nan 0.000 0.460 85 N N -2.247 116.469 118.700 0.027 0.000 2.741 85 N HA -0.175 4.573 4.740 0.013 0.000 0.251 85 N C -0.281 175.248 175.510 0.031 0.000 1.112 85 N CA 2.207 55.272 53.050 0.024 0.000 0.750 85 N CB -0.934 37.565 38.487 0.020 0.000 1.119 85 N HN 0.943 nan 8.380 nan 0.000 0.561 86 K N -0.180 120.246 120.400 0.043 0.000 2.259 86 K HA 0.735 5.063 4.320 0.013 0.000 0.249 86 K C -0.423 176.218 176.600 0.068 0.000 0.942 86 K CA -0.407 55.916 56.287 0.060 0.000 0.816 86 K CB 1.812 34.353 32.500 0.068 0.000 1.155 86 K HN 0.171 nan 8.250 nan 0.000 0.428 87 A N 1.733 124.605 122.820 0.086 0.000 2.312 87 A HA 0.330 4.658 4.320 0.013 0.000 0.326 87 A C -0.794 176.871 177.584 0.134 0.000 1.172 87 A CA -0.433 51.663 52.037 0.099 0.000 0.821 87 A CB 0.745 19.801 19.000 0.094 0.000 1.166 87 A HN 0.809 nan 8.150 nan 0.000 0.493 88 E N 2.068 122.346 120.200 0.129 0.000 2.176 88 E HA 0.461 4.819 4.350 0.013 0.000 0.267 88 E C -1.485 175.204 176.600 0.149 0.000 0.893 88 E CA -0.516 55.975 56.400 0.152 0.000 0.761 88 E CB 1.242 31.030 29.700 0.147 0.000 1.133 88 E HN 0.668 nan 8.360 nan 0.000 0.409 89 L N 7.023 128.339 121.223 0.155 0.000 2.295 89 L HA 0.230 4.578 4.340 0.013 0.000 0.288 89 L C 0.165 177.120 176.870 0.143 0.000 1.079 89 L CA -0.138 54.785 54.840 0.139 0.000 0.830 89 L CB 0.314 42.423 42.059 0.083 0.000 1.200 89 L HN 0.858 nan 8.230 nan 0.000 0.438 90 L N 3.960 125.284 121.223 0.168 0.000 2.249 90 L HA 0.221 4.568 4.340 0.013 0.000 0.207 90 L C 0.676 177.714 176.870 0.279 0.000 1.090 90 L CA 0.370 55.327 54.840 0.195 0.000 0.802 90 L CB 0.018 42.168 42.059 0.152 0.000 0.947 90 L HN 0.558 nan 8.230 nan 0.000 0.453 91 R N 0.110 120.786 120.500 0.294 0.000 2.522 91 R HA 0.544 4.892 4.340 0.013 0.000 0.273 91 R C -2.069 174.359 176.300 0.214 0.000 1.133 91 R CA -0.429 55.919 56.100 0.413 0.000 0.969 91 R CB 2.037 32.725 30.300 0.647 0.000 1.235 91 R HN -0.127 nan 8.270 nan 0.000 0.433 92 L N 4.306 125.449 121.223 -0.133 0.000 2.661 92 L HA 0.506 4.854 4.340 0.013 0.000 0.263 92 L C -2.239 174.185 176.870 -0.743 0.000 0.956 92 L CA -0.294 54.354 54.840 -0.320 0.000 0.918 92 L CB 1.387 43.359 42.059 -0.144 0.000 1.280 92 L HN 0.636 nan 8.230 nan 0.000 0.416 93 Y N 4.927 124.914 120.300 -0.520 0.000 2.433 93 Y HA 0.704 5.261 4.550 0.011 0.000 0.337 93 Y C -0.703 174.957 175.900 -0.400 0.000 1.026 93 Y CA -0.698 57.153 58.100 -0.416 0.000 1.037 93 Y CB 2.143 40.407 38.460 -0.326 0.000 1.245 93 Y HN 0.422 nan 8.280 nan 0.000 0.443 94 L N 2.474 123.641 121.223 -0.093 0.000 2.319 94 L HA 0.559 4.907 4.340 0.013 0.000 0.267 94 L C -0.251 176.604 176.870 -0.025 0.000 1.011 94 L CA -1.430 53.360 54.840 -0.083 0.000 0.818 94 L CB 1.685 43.678 42.059 -0.111 0.000 1.316 94 L HN 0.488 nan 8.230 nan 0.000 0.432 95 K N 1.717 122.103 120.400 -0.023 0.000 2.524 95 K HA -0.005 4.323 4.320 0.013 0.000 0.279 95 K C -1.638 174.888 176.600 -0.122 0.000 0.993 95 K CA -1.076 55.204 56.287 -0.012 0.000 1.030 95 K CB 0.722 33.271 32.500 0.081 0.000 0.891 95 K HN 0.265 nan 8.250 nan 0.000 0.488 96 P HA -0.230 nan 4.420 nan 0.000 0.216 96 P C 0.659 177.587 177.300 -0.620 0.000 1.150 96 P CA 1.303 63.872 63.100 -0.884 0.000 0.843 96 P CB 0.169 31.055 31.700 -1.357 0.000 0.787 97 E N -1.675 118.308 120.200 -0.362 0.000 2.482 97 E HA -0.131 4.227 4.350 0.013 0.000 0.196 97 E C 0.745 177.093 176.600 -0.419 0.000 1.047 97 E CA 0.915 57.106 56.400 -0.348 0.000 0.869 97 E CB -0.795 28.724 29.700 -0.302 0.000 0.836 97 E HN 0.409 nan 8.360 nan 0.000 0.520 98 Y N 2.098 122.280 120.300 -0.197 0.000 2.458 98 Y HA 0.083 4.642 4.550 0.014 0.000 0.256 98 Y C 1.173 176.991 175.900 -0.136 0.000 1.159 98 Y CA 0.082 58.100 58.100 -0.136 0.000 1.261 98 Y CB 0.495 38.887 38.460 -0.114 0.000 1.119 98 Y HN -0.023 nan 8.280 nan 0.000 0.524 99 T N -2.752 111.747 114.554 -0.092 0.000 2.828 99 T HA 0.060 4.418 4.350 0.013 0.000 0.290 99 T C 0.420 175.138 174.700 0.030 0.000 1.019 99 T CA -0.048 62.005 62.100 -0.078 0.000 1.031 99 T CB 0.690 69.481 68.868 -0.128 0.000 1.001 99 T HN 0.457 nan 8.240 nan 0.000 0.531 100 H N -0.020 119.007 119.070 -0.073 0.000 2.936 100 H HA -0.130 4.435 4.556 0.014 0.000 0.276 100 H C -0.064 175.248 175.328 -0.025 0.000 1.216 100 H CA 1.184 57.210 56.048 -0.036 0.000 1.132 100 H CB -1.339 28.406 29.762 -0.028 0.000 1.303 100 H HN 0.870 nan 8.280 nan 0.000 0.370 101 K N 0.615 121.075 120.400 0.100 0.000 2.592 101 K HA 0.160 4.487 4.320 0.013 0.000 0.203 101 K C 0.926 177.566 176.600 0.066 0.000 1.070 101 K CA -0.023 56.315 56.287 0.085 0.000 1.062 101 K CB 0.897 33.431 32.500 0.057 0.000 0.814 101 K HN 0.102 nan 8.250 nan 0.000 0.502 102 K N -0.341 120.091 120.400 0.053 0.000 3.446 102 K HA -0.221 4.107 4.320 0.013 0.000 0.312 102 K C 0.786 177.424 176.600 0.063 0.000 1.329 102 K CA 0.866 57.194 56.287 0.069 0.000 0.935 102 K CB -2.299 30.244 32.500 0.071 0.000 1.281 102 K HN 0.288 nan 8.250 nan 0.000 0.457 103 I N 0.215 120.806 120.570 0.035 0.000 2.315 103 I HA -0.157 4.021 4.170 0.013 0.000 0.248 103 I C 2.535 178.650 176.117 -0.003 0.000 1.117 103 I CA 1.795 63.111 61.300 0.026 0.000 1.404 103 I CB -0.334 37.679 38.000 0.022 0.000 1.071 103 I HN 0.395 nan 8.210 nan 0.000 0.419 104 G N 0.735 109.488 108.800 -0.079 0.000 2.402 104 G HA2 -0.257 3.711 3.960 0.013 0.000 0.216 104 G HA3 -0.257 3.711 3.960 0.013 0.000 0.216 104 G C 1.699 176.669 174.900 0.117 0.000 1.162 104 G CA 0.573 45.566 45.100 -0.179 0.000 0.777 104 G HN 0.276 nan 8.290 nan 0.000 0.539 105 K N -0.123 120.444 120.400 0.278 0.000 2.103 105 K HA -0.109 4.219 4.320 0.013 0.000 0.207 105 K C 2.554 179.276 176.600 0.202 0.000 1.048 105 K CA 1.732 58.221 56.287 0.337 0.000 0.930 105 K CB -0.218 32.423 32.500 0.235 0.000 0.716 105 K HN 0.295 nan 8.250 nan 0.000 0.444 106 T N 1.564 116.200 114.554 0.137 0.000 2.777 106 T HA -0.095 4.262 4.350 0.013 0.000 0.266 106 T C 1.783 176.555 174.700 0.120 0.000 1.040 106 T CA 1.104 63.270 62.100 0.111 0.000 1.141 106 T CB -0.110 68.809 68.868 0.086 0.000 0.868 106 T HN 0.139 nan 8.240 nan 0.000 0.444 107 L N 0.323 121.616 121.223 0.115 0.000 2.012 107 L HA -0.088 4.259 4.340 0.013 0.000 0.210 107 L C 2.457 179.428 176.870 0.169 0.000 1.073 107 L CA 0.924 55.839 54.840 0.126 0.000 0.748 107 L CB -0.534 41.579 42.059 0.090 0.000 0.891 107 L HN 0.209 nan 8.230 nan 0.000 0.431 108 L N -0.300 121.057 121.223 0.222 0.000 2.042 108 L HA -0.234 4.114 4.340 0.013 0.000 0.210 108 L C 2.294 179.291 176.870 0.211 0.000 1.076 108 L CA 1.763 56.765 54.840 0.270 0.000 0.749 108 L CB -0.412 41.872 42.059 0.374 0.000 0.893 108 L HN 0.126 nan 8.230 nan 0.000 0.432 109 L N -0.990 120.337 121.223 0.174 0.000 2.141 109 L HA -0.145 4.203 4.340 0.013 0.000 0.209 109 L C 2.581 179.517 176.870 0.110 0.000 1.094 109 L CA 0.816 55.736 54.840 0.133 0.000 0.763 109 L CB -0.579 41.546 42.059 0.110 0.000 0.908 109 L HN 0.285 nan 8.230 nan 0.000 0.437 110 E N 0.148 120.416 120.200 0.112 0.000 2.072 110 E HA -0.161 4.197 4.350 0.013 0.000 0.191 110 E C 2.310 178.966 176.600 0.095 0.000 0.985 110 E CA 1.287 57.745 56.400 0.097 0.000 0.801 110 E CB -0.187 29.575 29.700 0.103 0.000 0.750 110 E HN 0.442 nan 8.360 nan 0.000 0.452 111 A N 1.621 124.512 122.820 0.119 0.000 1.865 111 A HA -0.233 4.094 4.320 0.013 0.000 0.217 111 A C 2.044 179.665 177.584 0.062 0.000 1.191 111 A CA 1.788 53.892 52.037 0.111 0.000 0.623 111 A CB -0.586 18.506 19.000 0.153 0.000 0.826 111 A HN 0.226 nan 8.150 nan 0.000 0.444 112 E N -0.586 119.655 120.200 0.069 0.000 2.204 112 E HA -0.202 4.156 4.350 0.013 0.000 0.195 112 E C 2.043 178.621 176.600 -0.037 0.000 0.990 112 E CA 1.255 57.646 56.400 -0.015 0.000 0.821 112 E CB -0.127 29.625 29.700 0.086 0.000 0.750 112 E HN 0.721 nan 8.360 nan 0.000 0.477 113 K N 1.218 121.628 120.400 0.018 0.000 2.097 113 K HA -0.154 4.174 4.320 0.013 0.000 0.206 113 K C 1.947 178.547 176.600 -0.001 0.000 1.049 113 K CA 1.136 57.431 56.287 0.014 0.000 0.933 113 K CB -0.022 32.500 32.500 0.036 0.000 0.717 113 K HN 0.066 nan 8.250 nan 0.000 0.442 114 I N 0.729 121.304 120.570 0.007 0.000 2.286 114 I HA -0.240 3.937 4.170 0.013 0.000 0.245 114 I C 2.458 178.560 176.117 -0.024 0.000 1.104 114 I CA 1.032 62.336 61.300 0.006 0.000 1.397 114 I CB -0.150 37.870 38.000 0.032 0.000 1.072 114 I HN 0.209 nan 8.210 nan 0.000 0.417 115 M N 0.365 119.928 119.600 -0.061 0.000 2.108 115 M HA -0.274 4.213 4.480 0.013 0.000 0.261 115 M C 2.403 178.620 176.300 -0.138 0.000 1.066 115 M CA 1.857 57.081 55.300 -0.126 0.000 1.107 115 M CB -0.436 32.014 32.600 -0.249 0.000 1.356 115 M HN 0.104 nan 8.290 nan 0.000 0.406 116 K N 1.304 121.623 120.400 -0.134 0.000 2.032 116 K HA -0.228 4.099 4.320 0.013 0.000 0.209 116 K C 1.908 178.482 176.600 -0.043 0.000 1.048 116 K CA 2.007 58.241 56.287 -0.089 0.000 0.927 116 K CB -0.085 32.385 32.500 -0.050 0.000 0.712 116 K HN 0.399 nan 8.250 nan 0.000 0.441 117 K N 0.327 120.711 120.400 -0.027 0.000 2.211 117 K HA -0.135 4.193 4.320 0.013 0.000 0.203 117 K C 1.624 178.217 176.600 -0.011 0.000 1.050 117 K CA 1.454 57.734 56.287 -0.011 0.000 0.945 117 K CB 0.011 32.511 32.500 -0.001 0.000 0.732 117 K HN 0.037 nan 8.250 nan 0.000 0.451 118 K N -0.098 120.291 120.400 -0.019 0.000 2.365 118 K HA 0.052 4.379 4.320 0.013 0.000 0.197 118 K C 0.753 177.344 176.600 -0.016 0.000 1.042 118 K CA 0.632 56.911 56.287 -0.014 0.000 0.987 118 K CB 0.234 32.727 32.500 -0.013 0.000 0.779 118 K HN 0.516 nan 8.250 nan 0.000 0.484 119 G N 1.470 110.254 108.800 -0.028 0.000 2.131 119 G HA2 -0.210 3.758 3.960 0.013 0.000 0.223 119 G HA3 -0.210 3.758 3.960 0.013 0.000 0.223 119 G C -0.169 174.716 174.900 -0.025 0.000 0.990 119 G CA -0.479 44.609 45.100 -0.020 0.000 0.671 119 G HN 0.073 nan 8.290 nan 0.000 0.521 120 I N 0.642 121.176 120.570 -0.060 0.000 2.533 120 I HA 0.291 4.469 4.170 0.013 0.000 0.284 120 I C 1.512 177.594 176.117 -0.058 0.000 1.109 120 I CA 0.085 61.349 61.300 -0.061 0.000 1.412 120 I CB 1.179 39.122 38.000 -0.096 0.000 1.396 120 I HN 0.124 nan 8.210 nan 0.000 0.543 121 L N 5.609 126.860 121.223 0.047 0.000 2.808 121 L HA 0.400 4.748 4.340 0.013 0.000 0.246 121 L C 0.315 177.348 176.870 0.272 0.000 1.153 121 L CA 0.053 54.986 54.840 0.155 0.000 0.956 121 L CB 0.098 42.214 42.059 0.095 0.000 1.270 121 L HN 0.629 nan 8.230 nan 0.000 0.528 122 E N -0.283 120.069 120.200 0.252 0.000 2.363 122 E HA 0.317 4.675 4.350 0.013 0.000 0.281 122 E C -1.904 174.839 176.600 0.238 0.000 0.953 122 E CA -0.570 55.971 56.400 0.236 0.000 0.778 122 E CB 2.619 32.388 29.700 0.115 0.000 1.220 122 E HN -0.004 nan 8.360 nan 0.000 0.431 123 C N 4.812 124.277 119.300 0.276 0.000 2.431 123 C HA 0.734 5.202 4.460 0.013 0.000 0.321 123 C C -1.006 174.167 174.990 0.305 0.000 1.202 123 C CA -0.438 58.760 59.018 0.299 0.000 1.398 123 C CB 0.296 28.299 27.740 0.437 0.000 2.047 123 C HN 0.843 nan 8.230 nan 0.000 0.465 124 R N 4.199 124.851 120.500 0.253 0.000 2.873 124 R HA 0.962 5.310 4.340 0.013 0.000 0.264 124 R C -1.492 174.909 176.300 0.168 0.000 1.026 124 R CA -0.712 55.514 56.100 0.210 0.000 1.002 124 R CB 1.399 31.779 30.300 0.133 0.000 1.174 124 R HN 0.678 nan 8.270 nan 0.000 0.488 125 L N -2.346 118.915 121.223 0.063 0.000 2.622 125 L HA 0.546 4.894 4.340 0.013 0.000 0.258 125 L C -1.685 175.214 176.870 0.049 0.000 0.996 125 L CA -1.130 53.731 54.840 0.034 0.000 0.858 125 L CB 1.354 43.225 42.059 -0.313 0.000 1.449 125 L HN 0.644 nan 8.230 nan 0.000 0.411 126 Y N 1.053 121.364 120.300 0.017 0.000 2.352 126 Y HA 0.791 5.347 4.550 0.010 0.000 0.339 126 Y C -0.177 175.780 175.900 0.095 0.000 0.992 126 Y CA -1.034 57.111 58.100 0.074 0.000 1.100 126 Y CB 2.320 40.841 38.460 0.102 0.000 1.192 126 Y HN 0.624 nan 8.280 nan 0.000 0.458 127 V N 4.006 124.072 119.914 0.254 0.000 2.709 127 V HA 0.301 4.429 4.120 0.013 0.000 0.308 127 V C -0.687 175.524 176.094 0.195 0.000 1.062 127 V CA -0.653 61.816 62.300 0.282 0.000 0.901 127 V CB 1.508 33.567 31.823 0.395 0.000 1.003 127 V HN 0.816 nan 8.190 nan 0.000 0.425 128 H N 6.195 125.318 119.070 0.087 0.000 2.964 128 H HA 0.162 4.726 4.556 0.013 0.000 0.328 128 H C 1.446 176.646 175.328 -0.212 0.000 1.030 128 H CA 0.885 56.892 56.048 -0.068 0.000 1.445 128 H CB 1.080 30.815 29.762 -0.045 0.000 1.449 128 H HN 0.834 nan 8.280 nan 0.000 0.581 129 R N 3.286 123.491 120.500 -0.492 0.000 2.152 129 R HA -0.135 4.213 4.340 0.013 0.000 0.232 129 R C 0.798 176.968 176.300 -0.217 0.000 1.117 129 R CA 1.411 57.093 56.100 -0.696 0.000 0.981 129 R CB -0.085 29.476 30.300 -1.231 0.000 0.870 129 R HN 0.636 nan 8.270 nan 0.000 0.451 130 Q N 0.799 120.652 119.800 0.088 0.000 2.403 130 Q HA 0.042 4.390 4.340 0.013 0.000 0.203 130 Q C -0.032 175.905 176.000 -0.104 0.000 0.932 130 Q CA -0.058 55.722 55.803 -0.037 0.000 0.945 130 Q CB 0.140 28.815 28.738 -0.105 0.000 1.045 130 Q HN 0.191 nan 8.270 nan 0.000 0.511 131 N N 0.784 119.447 118.700 -0.062 0.000 2.739 131 N HA 0.013 4.760 4.740 0.013 0.000 0.266 131 N C 0.425 175.932 175.510 -0.005 0.000 1.168 131 N CA 0.101 53.069 53.050 -0.137 0.000 1.055 131 N CB 0.617 39.011 38.487 -0.154 0.000 1.393 131 N HN -0.083 nan 8.380 nan 0.000 0.514 132 S N 1.824 117.508 115.700 -0.026 0.000 2.382 132 S HA -0.092 4.386 4.470 0.013 0.000 0.228 132 S C 1.665 176.285 174.600 0.033 0.000 1.027 132 S CA 1.111 59.355 58.200 0.074 0.000 0.991 132 S CB 0.054 63.265 63.200 0.018 0.000 0.823 132 S HN 0.370 nan 8.310 nan 0.000 0.469 133 V N 1.235 121.098 119.914 -0.085 0.000 2.237 133 V HA -0.100 4.028 4.120 0.013 0.000 0.245 133 V C 2.732 178.749 176.094 -0.128 0.000 1.046 133 V CA 2.020 64.253 62.300 -0.112 0.000 1.007 133 V CB -1.567 30.152 31.823 -0.172 0.000 0.638 133 V HN 0.596 nan 8.190 nan 0.000 0.445 134 G N -1.183 107.526 108.800 -0.151 0.000 2.421 134 G HA2 -0.318 3.650 3.960 0.013 0.000 0.216 134 G HA3 -0.318 3.650 3.960 0.013 0.000 0.216 134 G C 1.642 176.510 174.900 -0.055 0.000 1.171 134 G CA 1.059 46.043 45.100 -0.192 0.000 0.775 134 G HN 0.493 nan 8.290 nan 0.000 0.543 135 F N 2.467 122.429 119.950 0.019 0.000 2.134 135 F HA -0.146 4.388 4.527 0.012 0.000 0.299 135 F C 3.030 178.854 175.800 0.041 0.000 1.097 135 F CA 1.995 60.102 58.000 0.179 0.000 1.264 135 F CB 0.043 39.194 39.000 0.251 0.000 1.001 135 F HN 0.274 nan 8.300 nan 0.000 0.479 136 S N -0.060 115.502 115.700 -0.230 0.000 2.406 136 S HA -0.229 4.249 4.470 0.013 0.000 0.228 136 S C 1.968 176.077 174.600 -0.819 0.000 1.020 136 S CA 0.813 58.472 58.200 -0.903 0.000 0.965 136 S CB -1.493 61.404 63.200 -0.505 0.000 0.798 136 S HN 0.554 nan 8.310 nan 0.000 0.488 137 F N 1.770 121.369 119.950 -0.584 0.000 2.134 137 F HA -0.080 4.453 4.527 0.011 0.000 0.299 137 F C 1.974 177.510 175.800 -0.440 0.000 1.097 137 F CA 1.269 58.951 58.000 -0.530 0.000 1.264 137 F CB -0.392 38.269 39.000 -0.566 0.000 1.001 137 F HN 0.100 nan 8.300 nan 0.000 0.479 138 Y N -0.021 120.068 120.300 -0.353 0.000 2.200 138 Y HA -0.200 4.359 4.550 0.015 0.000 0.290 138 Y C 2.418 178.201 175.900 -0.195 0.000 1.137 138 Y CA 1.433 59.327 58.100 -0.344 0.000 1.163 138 Y CB -1.741 36.543 38.460 -0.294 0.000 0.988 138 Y HN 0.426 nan 8.280 nan 0.000 0.518 139 Y N -0.309 119.878 120.300 -0.188 0.000 2.352 139 Y HA -0.036 4.522 4.550 0.012 0.000 0.292 139 Y C 1.719 177.515 175.900 -0.173 0.000 1.136 139 Y CA 0.974 58.945 58.100 -0.215 0.000 1.227 139 Y CB -0.581 37.648 38.460 -0.385 0.000 0.991 139 Y HN -0.125 nan 8.280 nan 0.000 0.545 140 K N 0.473 120.718 120.400 -0.259 0.000 2.459 140 K HA 0.045 4.373 4.320 0.013 0.000 0.193 140 K C 0.374 176.845 176.600 -0.214 0.000 1.030 140 K CA 0.351 56.515 56.287 -0.205 0.000 1.026 140 K CB 0.045 32.356 32.500 -0.316 0.000 0.809 140 K HN 0.373 nan 8.250 nan 0.000 0.504 141 N N 0.059 118.618 118.700 -0.235 0.000 2.401 141 N HA 0.070 4.818 4.740 0.013 0.000 0.264 141 N C 0.169 175.648 175.510 -0.052 0.000 1.238 141 N CA 0.451 53.401 53.050 -0.166 0.000 0.889 141 N CB 1.628 39.925 38.487 -0.317 0.000 1.196 141 N HN 0.290 nan 8.380 nan 0.000 0.511 142 G N 0.603 109.363 108.800 -0.067 0.000 2.176 142 G HA2 -0.272 3.696 3.960 0.013 0.000 0.253 142 G HA3 -0.272 3.696 3.960 0.013 0.000 0.253 142 G C -0.071 174.697 174.900 -0.220 0.000 0.979 142 G CA -0.297 44.705 45.100 -0.165 0.000 0.641 142 G HN 0.267 nan 8.290 nan 0.000 0.530 143 F N 1.494 121.389 119.950 -0.093 0.000 2.399 143 F HA 0.606 5.138 4.527 0.009 0.000 0.342 143 F C 0.899 176.655 175.800 -0.073 0.000 1.106 143 F CA -0.110 57.842 58.000 -0.079 0.000 1.196 143 F CB 1.050 40.017 39.000 -0.056 0.000 1.163 143 F HN -0.196 nan 8.300 nan 0.000 0.547 144 K N 2.210 122.662 120.400 0.087 0.000 2.318 144 K HA 0.508 4.836 4.320 0.013 0.000 0.249 144 K C -1.059 175.568 176.600 0.045 0.000 0.942 144 K CA -0.877 55.422 56.287 0.020 0.000 0.808 144 K CB 2.306 34.783 32.500 -0.038 0.000 1.189 144 K HN 0.270 nan 8.250 nan 0.000 0.428 145 V N 3.178 123.099 119.914 0.013 0.000 2.488 145 V HA 0.049 4.177 4.120 0.013 0.000 0.277 145 V C 1.077 177.147 176.094 -0.039 0.000 1.046 145 V CA 0.222 62.516 62.300 -0.010 0.000 0.986 145 V CB 0.840 32.584 31.823 -0.133 0.000 0.989 145 V HN 0.675 nan 8.190 nan 0.000 0.475 146 E N 2.179 122.364 120.200 -0.024 0.000 2.434 146 E HA 0.240 4.598 4.350 0.013 0.000 0.207 146 E C -0.123 176.464 176.600 -0.023 0.000 0.929 146 E CA 0.196 56.580 56.400 -0.026 0.000 1.001 146 E CB 0.993 30.682 29.700 -0.019 0.000 1.016 146 E HN 0.795 nan 8.360 nan 0.000 0.502 147 D N -0.532 119.860 120.400 -0.013 0.000 2.710 147 D HA 0.142 4.790 4.640 0.013 0.000 0.276 147 D C -1.301 175.042 176.300 0.073 0.000 1.267 147 D CA -0.220 53.786 54.000 0.011 0.000 0.772 147 D CB 1.449 42.243 40.800 -0.009 0.000 1.299 147 D HN -0.043 nan 8.370 nan 0.000 0.421 148 T N -1.268 113.340 114.554 0.090 0.000 2.908 148 T HA 0.735 5.093 4.350 0.013 0.000 0.290 148 T C -1.207 173.525 174.700 0.054 0.000 1.034 148 T CA -0.710 61.464 62.100 0.122 0.000 1.010 148 T CB 1.890 70.845 68.868 0.146 0.000 1.068 148 T HN 0.222 nan 8.240 nan 0.000 0.481 149 D N 0.474 120.901 120.400 0.045 0.000 2.386 149 D HA 0.543 5.191 4.640 0.013 0.000 0.247 149 D C 0.987 177.316 176.300 0.048 0.000 1.336 149 D CA 1.034 55.081 54.000 0.079 0.000 0.976 149 D CB 0.691 41.602 40.800 0.186 0.000 1.257 149 D HN 1.091 nan 8.370 nan 0.000 0.570 150 G N 2.948 111.756 108.800 0.014 0.000 2.591 150 G HA2 -0.345 3.623 3.960 0.013 0.000 0.298 150 G HA3 -0.345 3.623 3.960 0.013 0.000 0.298 150 G C 1.105 175.934 174.900 -0.118 0.000 1.195 150 G CA 0.716 45.801 45.100 -0.024 0.000 0.989 150 G HN 1.132 nan 8.290 nan 0.000 0.551 151 S N 0.726 116.316 115.700 -0.183 0.000 2.593 151 S HA 0.312 4.789 4.470 0.013 0.000 0.217 151 S C 0.275 174.503 174.600 -0.619 0.000 0.966 151 S CA 1.122 59.064 58.200 -0.430 0.000 0.914 151 S CB 0.169 63.070 63.200 -0.497 0.000 0.776 151 S HN 0.581 nan 8.310 nan 0.000 0.523 152 D N 0.973 121.180 120.400 -0.322 0.000 2.277 152 D HA 0.453 5.101 4.640 0.013 0.000 0.250 152 D C -0.752 175.420 176.300 -0.213 0.000 1.032 152 D CA -0.505 53.357 54.000 -0.231 0.000 0.947 152 D CB 0.734 41.595 40.800 0.100 0.000 1.159 152 D HN 0.252 nan 8.370 nan 0.000 0.460 153 F N 0.458 120.363 119.950 -0.075 0.000 2.421 153 F HA 0.407 4.941 4.527 0.012 0.000 0.337 153 F C 0.706 176.447 175.800 -0.099 0.000 1.105 153 F CA -0.996 56.959 58.000 -0.074 0.000 1.049 153 F CB 1.204 40.171 39.000 -0.055 0.000 1.139 153 F HN -0.054 nan 8.300 nan 0.000 0.479 154 I N 4.548 125.140 120.570 0.036 0.000 2.315 154 I HA 0.290 4.467 4.170 0.013 0.000 0.291 154 I C -0.319 175.775 176.117 -0.039 0.000 1.006 154 I CA -0.125 61.050 61.300 -0.208 0.000 1.265 154 I CB 1.053 38.847 38.000 -0.343 0.000 1.387 154 I HN 0.495 nan 8.210 nan 0.000 0.475 155 M N 5.890 125.480 119.600 -0.017 0.000 2.598 155 M HA 0.535 5.023 4.480 0.013 0.000 0.317 155 M C -0.792 175.607 176.300 0.165 0.000 1.179 155 M CA -0.598 54.756 55.300 0.089 0.000 0.936 155 M CB 2.347 35.016 32.600 0.114 0.000 1.713 155 M HN 0.448 nan 8.290 nan 0.000 0.460 156 E N 1.276 121.592 120.200 0.194 0.000 2.340 156 E HA 0.542 4.900 4.350 0.013 0.000 0.273 156 E C -1.454 175.115 176.600 -0.052 0.000 0.891 156 E CA -1.009 55.471 56.400 0.134 0.000 0.757 156 E CB 3.528 33.248 29.700 0.034 0.000 1.231 156 E HN 0.414 nan 8.360 nan 0.000 0.439 157 K N 2.014 122.235 120.400 -0.298 0.000 2.468 157 K HA 0.328 4.656 4.320 0.013 0.000 0.252 157 K C -1.171 175.138 176.600 -0.485 0.000 0.932 157 K CA -0.796 55.109 56.287 -0.637 0.000 0.794 157 K CB 1.185 32.856 32.500 -1.382 0.000 1.241 157 K HN 0.192 nan 8.250 nan 0.000 0.428 158 K N 2.796 122.909 120.400 -0.478 0.000 2.123 158 K HA 0.331 4.658 4.320 0.013 0.000 0.259 158 K C -0.802 175.481 176.600 -0.527 0.000 0.960 158 K CA -0.483 55.613 56.287 -0.318 0.000 0.872 158 K CB 1.106 33.500 32.500 -0.177 0.000 1.079 158 K HN 0.451 nan 8.250 nan 0.000 0.440 159 Y N 0.000 120.255 120.300 -0.076 0.000 2.660 159 Y HA 0.000 4.560 4.550 0.016 0.000 0.201 159 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 159 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758