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 2bv8_1_O DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA SADSQGRFLS NGELQSINGR YQRATASLEA ARSLTSNAER DATA SEQUENCE LISGAAQSVY SKFPYTTQMQ GPNYAADATG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE VGATGPMDEY LIAGLSEINR SFELSPSWYI EALEYIKDSH ALSGQAANEA DATA SEQUENCE NTYLDYAINA LS 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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 K N 3.240 123.583 120.400 -0.095 0.000 2.262 2 K HA 0.527 4.847 4.320 0.000 0.000 0.282 2 K C -0.707 175.850 176.600 -0.072 0.000 1.066 2 K CA 0.172 56.416 56.287 -0.072 0.000 0.901 2 K CB 0.934 33.397 32.500 -0.062 0.000 1.089 2 K HN 0.761 nan 8.250 nan 0.000 0.476 3 T N 0.696 115.215 114.554 -0.059 0.000 2.864 3 T HA 0.385 4.735 4.350 0.000 0.000 0.289 3 T C -2.286 172.384 174.700 -0.050 0.000 1.082 3 T CA -1.773 60.294 62.100 -0.053 0.000 1.009 3 T CB 1.629 70.469 68.868 -0.048 0.000 1.234 3 T HN 0.182 nan 8.240 nan 0.000 0.526 4 P HA 0.125 nan 4.420 nan 0.000 0.220 4 P C 1.304 178.561 177.300 -0.073 0.000 1.148 4 P CA 0.756 63.818 63.100 -0.064 0.000 0.803 4 P CB -0.075 31.576 31.700 -0.081 0.000 0.782 5 I N -1.085 119.442 120.570 -0.071 0.000 2.400 5 I HA -0.137 4.033 4.170 0.000 0.000 0.248 5 I C 2.271 178.362 176.117 -0.042 0.000 1.109 5 I CA 1.717 62.979 61.300 -0.063 0.000 1.425 5 I CB -1.202 36.768 38.000 -0.051 0.000 1.094 5 I HN 0.035 nan 8.210 nan 0.000 0.425 6 T N -1.636 112.895 114.554 -0.039 0.000 2.867 6 T HA -0.206 4.144 4.350 0.000 0.000 0.268 6 T C 1.675 176.354 174.700 -0.036 0.000 1.057 6 T CA 1.369 63.448 62.100 -0.035 0.000 1.136 6 T CB -0.354 68.491 68.868 -0.038 0.000 0.874 6 T HN 0.421 nan 8.240 nan 0.000 0.466 7 E N 1.550 121.727 120.200 -0.039 0.000 2.072 7 E HA -0.039 4.311 4.350 0.000 0.000 0.191 7 E C 2.463 179.044 176.600 -0.032 0.000 0.985 7 E CA 0.946 57.325 56.400 -0.035 0.000 0.801 7 E CB -0.501 29.177 29.700 -0.036 0.000 0.750 7 E HN 0.614 nan 8.360 nan 0.000 0.452 8 A N 1.065 123.864 122.820 -0.035 0.000 1.877 8 A HA -0.170 4.150 4.320 0.000 0.000 0.216 8 A C 2.174 179.744 177.584 -0.024 0.000 1.186 8 A CA 1.440 53.460 52.037 -0.029 0.000 0.620 8 A CB -0.665 18.314 19.000 -0.035 0.000 0.822 8 A HN 0.346 nan 8.150 nan 0.000 0.443 9 I N -0.248 120.306 120.570 -0.026 0.000 2.113 9 I HA -0.303 3.867 4.170 0.000 0.000 0.238 9 I C 3.024 179.122 176.117 -0.032 0.000 1.070 9 I CA 1.174 62.458 61.300 -0.026 0.000 1.332 9 I CB -0.465 37.520 38.000 -0.024 0.000 1.044 9 I HN 0.356 nan 8.210 nan 0.000 0.402 10 A N 0.127 122.929 122.820 -0.031 0.000 1.948 10 A HA -0.250 4.070 4.320 0.000 0.000 0.220 10 A C 2.471 180.037 177.584 -0.029 0.000 1.177 10 A CA 2.514 54.533 52.037 -0.030 0.000 0.636 10 A CB -0.818 18.165 19.000 -0.029 0.000 0.815 10 A HN 0.439 nan 8.150 nan 0.000 0.449 11 S N -0.394 115.290 115.700 -0.026 0.000 2.355 11 S HA 0.015 4.485 4.470 0.000 0.000 0.222 11 S C 2.358 176.944 174.600 -0.024 0.000 1.031 11 S CA 1.133 59.320 58.200 -0.022 0.000 0.993 11 S CB -0.520 62.669 63.200 -0.018 0.000 0.859 11 S HN 0.830 nan 8.310 nan 0.000 0.453 12 A N 1.712 124.516 122.820 -0.026 0.000 1.883 12 A HA -0.200 4.120 4.320 0.000 0.000 0.217 12 A C 1.944 179.494 177.584 -0.057 0.000 1.186 12 A CA 2.024 54.041 52.037 -0.033 0.000 0.624 12 A CB -0.873 18.110 19.000 -0.029 0.000 0.822 12 A HN 0.455 nan 8.150 nan 0.000 0.444 13 D N -0.122 120.242 120.400 -0.060 0.000 2.084 13 D HA -0.159 4.481 4.640 0.000 0.000 0.194 13 D C 2.382 178.649 176.300 -0.054 0.000 0.990 13 D CA 2.159 56.117 54.000 -0.070 0.000 0.826 13 D CB -0.243 40.521 40.800 -0.060 0.000 0.971 13 D HN 0.449 nan 8.370 nan 0.000 0.453 14 S N -0.571 115.105 115.700 -0.040 0.000 2.423 14 S HA -0.247 4.223 4.470 0.000 0.000 0.238 14 S C 1.644 176.226 174.600 -0.030 0.000 1.028 14 S CA 1.295 59.477 58.200 -0.031 0.000 1.000 14 S CB -0.454 62.731 63.200 -0.024 0.000 0.797 14 S HN 0.417 nan 8.310 nan 0.000 0.487 15 Q N 0.164 119.945 119.800 -0.032 0.000 2.247 15 Q HA 0.369 4.709 4.340 0.000 0.000 0.204 15 Q C 0.995 176.974 176.000 -0.036 0.000 0.872 15 Q CA 0.135 55.922 55.803 -0.026 0.000 0.951 15 Q CB 0.403 29.131 28.738 -0.017 0.000 1.099 15 Q HN 0.730 nan 8.270 nan 0.000 0.501 16 G N 2.606 111.372 108.800 -0.057 0.000 2.305 16 G HA2 -0.339 3.621 3.960 0.000 0.000 0.287 16 G HA3 -0.339 3.621 3.960 0.000 0.000 0.287 16 G C -0.020 174.817 174.900 -0.106 0.000 1.036 16 G CA 0.999 46.050 45.100 -0.081 0.000 0.887 16 G HN 0.434 nan 8.290 nan 0.000 0.505 17 R N -2.148 118.283 120.500 -0.114 0.000 2.869 17 R HA 0.827 5.167 4.340 0.000 0.000 0.263 17 R C -0.516 175.678 176.300 -0.176 0.000 1.066 17 R CA -1.303 54.735 56.100 -0.103 0.000 0.960 17 R CB 0.898 31.204 30.300 0.011 0.000 1.221 17 R HN 0.006 nan 8.270 nan 0.000 0.474 18 F N 0.854 120.801 119.950 -0.004 0.000 2.382 18 F HA 0.309 4.836 4.527 -0.000 0.000 0.331 18 F C 0.738 176.535 175.800 -0.006 0.000 1.121 18 F CA -0.590 57.408 58.000 -0.004 0.000 1.183 18 F CB 0.634 39.632 39.000 -0.002 0.000 1.207 18 F HN 0.206 nan 8.300 nan 0.000 0.555 19 L N 1.540 122.870 121.223 0.179 0.000 2.516 19 L HA 0.057 4.397 4.340 0.000 0.000 0.288 19 L C 0.567 177.499 176.870 0.103 0.000 1.246 19 L CA 0.490 55.389 54.840 0.098 0.000 0.844 19 L CB 0.104 42.206 42.059 0.071 0.000 1.106 19 L HN 0.610 nan 8.230 nan 0.000 0.509 20 S N -0.056 115.680 115.700 0.059 0.000 2.726 20 S HA 0.220 4.690 4.470 0.000 0.000 0.308 20 S C 0.920 175.535 174.600 0.025 0.000 1.115 20 S CA -0.737 57.490 58.200 0.044 0.000 0.965 20 S CB 1.376 64.597 63.200 0.035 0.000 1.145 20 S HN 0.753 nan 8.310 nan 0.000 0.532 21 N N 0.627 119.337 118.700 0.016 0.000 2.192 21 N HA -0.149 4.591 4.740 0.000 0.000 0.188 21 N C 1.583 177.096 175.510 0.005 0.000 1.013 21 N CA 1.338 54.393 53.050 0.009 0.000 0.863 21 N CB -0.447 38.043 38.487 0.006 0.000 0.990 21 N HN 0.706 nan 8.380 nan 0.000 0.430 22 G N 0.571 109.373 108.800 0.004 0.000 2.422 22 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 22 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 22 G C 1.347 176.241 174.900 -0.010 0.000 1.146 22 G CA 0.732 45.831 45.100 -0.002 0.000 0.769 22 G HN 0.404 nan 8.290 nan 0.000 0.547 23 E N 0.227 120.423 120.200 -0.007 0.000 2.158 23 E HA 0.100 4.450 4.350 0.000 0.000 0.191 23 E C 2.509 179.092 176.600 -0.028 0.000 0.982 23 E CA 0.140 56.529 56.400 -0.018 0.000 0.823 23 E CB -0.207 29.487 29.700 -0.010 0.000 0.766 23 E HN 0.368 nan 8.360 nan 0.000 0.468 24 L N 0.682 121.898 121.223 -0.012 0.000 2.046 24 L HA -0.247 4.093 4.340 0.000 0.000 0.208 24 L C 2.455 179.308 176.870 -0.028 0.000 1.077 24 L CA 1.429 56.261 54.840 -0.013 0.000 0.747 24 L CB -0.482 41.584 42.059 0.011 0.000 0.896 24 L HN 0.209 nan 8.230 nan 0.000 0.432 25 Q N -0.701 119.088 119.800 -0.018 0.000 2.096 25 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 25 Q C 2.475 178.450 176.000 -0.041 0.000 0.982 25 Q CA 1.990 57.782 55.803 -0.019 0.000 0.850 25 Q CB -0.215 28.516 28.738 -0.011 0.000 0.901 25 Q HN 0.441 nan 8.270 nan 0.000 0.422 26 S N 0.555 116.225 115.700 -0.050 0.000 2.356 26 S HA -0.155 4.315 4.470 0.000 0.000 0.223 26 S C 1.921 176.450 174.600 -0.118 0.000 1.032 26 S CA 1.007 59.167 58.200 -0.066 0.000 1.005 26 S CB -0.241 62.924 63.200 -0.057 0.000 0.867 26 S HN 0.339 nan 8.310 nan 0.000 0.449 27 I N 2.162 122.636 120.570 -0.159 0.000 2.286 27 I HA -0.173 3.997 4.170 0.000 0.000 0.248 27 I C 2.504 178.357 176.117 -0.440 0.000 1.115 27 I CA 1.490 62.599 61.300 -0.319 0.000 1.392 27 I CB -0.578 37.234 38.000 -0.314 0.000 1.065 27 I HN 0.465 nan 8.210 nan 0.000 0.418 28 N N 1.413 119.990 118.700 -0.205 0.000 2.149 28 N HA -0.156 4.584 4.740 0.000 0.000 0.188 28 N C 1.897 177.390 175.510 -0.029 0.000 1.019 28 N CA 1.801 54.818 53.050 -0.054 0.000 0.857 28 N CB -0.433 38.069 38.487 0.026 0.000 0.997 28 N HN 0.278 nan 8.380 nan 0.000 0.426 29 G N 0.516 109.280 108.800 -0.060 0.000 2.422 29 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 29 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 29 G C 1.647 176.530 174.900 -0.028 0.000 1.146 29 G CA 0.579 45.661 45.100 -0.030 0.000 0.769 29 G HN 0.283 nan 8.290 nan 0.000 0.547 30 R N -0.319 120.124 120.500 -0.094 0.000 2.073 30 R HA -0.058 4.282 4.340 0.000 0.000 0.229 30 R C 2.205 178.533 176.300 0.048 0.000 1.120 30 R CA 1.027 57.087 56.100 -0.066 0.000 0.967 30 R CB -0.759 29.451 30.300 -0.151 0.000 0.862 30 R HN 0.378 nan 8.270 nan 0.000 0.436 31 Y N 1.625 121.930 120.300 0.009 0.000 2.207 31 Y HA -0.145 4.405 4.550 0.000 0.000 0.287 31 Y C 2.591 178.497 175.900 0.009 0.000 1.156 31 Y CA 1.017 59.123 58.100 0.008 0.000 1.182 31 Y CB -0.571 37.893 38.460 0.006 0.000 0.979 31 Y HN 0.114 nan 8.280 nan 0.000 0.521 32 Q N -0.333 119.565 119.800 0.164 0.000 2.119 32 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 32 Q C 2.324 178.364 176.000 0.068 0.000 0.972 32 Q CA 1.282 57.141 55.803 0.094 0.000 0.847 32 Q CB -0.301 28.474 28.738 0.061 0.000 0.903 32 Q HN 0.310 nan 8.270 nan 0.000 0.433 33 R N 0.744 121.281 120.500 0.062 0.000 2.200 33 R HA 0.129 4.469 4.340 0.000 0.000 0.208 33 R C 1.892 178.229 176.300 0.061 0.000 1.033 33 R CA 0.952 57.082 56.100 0.049 0.000 1.000 33 R CB -0.453 29.869 30.300 0.036 0.000 0.906 33 R HN 0.182 nan 8.270 nan 0.000 0.462 34 A N -0.630 122.239 122.820 0.082 0.000 1.978 34 A HA -0.160 4.160 4.320 0.000 0.000 0.220 34 A C 2.048 179.668 177.584 0.061 0.000 1.170 34 A CA 2.090 54.177 52.037 0.084 0.000 0.636 34 A CB -0.947 18.124 19.000 0.118 0.000 0.810 34 A HN 0.401 nan 8.150 nan 0.000 0.448 35 T N -0.089 114.496 114.554 0.051 0.000 2.788 35 T HA 0.007 4.357 4.350 0.000 0.000 0.268 35 T C 2.197 176.915 174.700 0.031 0.000 1.044 35 T CA 1.493 63.614 62.100 0.035 0.000 1.139 35 T CB -0.344 68.540 68.868 0.028 0.000 0.867 35 T HN 0.612 nan 8.240 nan 0.000 0.454 36 A N 1.157 123.996 122.820 0.033 0.000 1.898 36 A HA -0.050 4.270 4.320 0.000 0.000 0.216 36 A C 2.591 180.195 177.584 0.033 0.000 1.181 36 A CA 1.834 53.887 52.037 0.027 0.000 0.620 36 A CB -0.775 18.239 19.000 0.024 0.000 0.819 36 A HN 0.452 nan 8.150 nan 0.000 0.442 37 S N 0.233 115.964 115.700 0.051 0.000 2.359 37 S HA -0.121 4.349 4.470 0.000 0.000 0.224 37 S C 1.825 176.453 174.600 0.047 0.000 1.035 37 S CA 1.554 59.794 58.200 0.067 0.000 1.018 37 S CB -0.508 62.745 63.200 0.088 0.000 0.876 37 S HN 0.498 nan 8.310 nan 0.000 0.448 38 L N 1.168 122.416 121.223 0.041 0.000 2.093 38 L HA -0.101 4.239 4.340 0.000 0.000 0.208 38 L C 2.758 179.643 176.870 0.024 0.000 1.085 38 L CA 1.288 56.148 54.840 0.033 0.000 0.755 38 L CB -0.513 41.566 42.059 0.033 0.000 0.904 38 L HN 0.427 nan 8.230 nan 0.000 0.435 39 E N 0.608 120.820 120.200 0.020 0.000 2.077 39 E HA -0.241 4.109 4.350 0.000 0.000 0.193 39 E C 2.220 178.822 176.600 0.004 0.000 0.989 39 E CA 1.244 57.652 56.400 0.013 0.000 0.800 39 E CB 0.042 29.749 29.700 0.011 0.000 0.746 39 E HN 0.440 nan 8.360 nan 0.000 0.452 40 A N 1.344 124.163 122.820 -0.002 0.000 1.877 40 A HA -0.098 4.222 4.320 0.000 0.000 0.216 40 A C 2.445 180.021 177.584 -0.013 0.000 1.186 40 A CA 1.892 53.912 52.037 -0.028 0.000 0.620 40 A CB -0.907 18.076 19.000 -0.029 0.000 0.822 40 A HN 0.428 nan 8.150 nan 0.000 0.443 41 A N -0.424 122.401 122.820 0.008 0.000 1.908 41 A HA -0.211 4.109 4.320 0.000 0.000 0.218 41 A C 2.275 179.868 177.584 0.015 0.000 1.181 41 A CA 1.896 53.941 52.037 0.013 0.000 0.627 41 A CB -0.527 18.489 19.000 0.026 0.000 0.818 41 A HN 0.553 nan 8.150 nan 0.000 0.445 42 R N -0.642 119.868 120.500 0.017 0.000 2.073 42 R HA -0.121 4.219 4.340 0.000 0.000 0.234 42 R C 2.591 178.902 176.300 0.018 0.000 1.134 42 R CA 1.744 57.856 56.100 0.019 0.000 0.952 42 R CB -0.326 29.985 30.300 0.019 0.000 0.850 42 R HN 0.544 nan 8.270 nan 0.000 0.433 43 S N 0.295 116.002 115.700 0.013 0.000 2.355 43 S HA -0.079 4.391 4.470 0.000 0.000 0.222 43 S C 2.009 176.624 174.600 0.025 0.000 1.031 43 S CA 1.052 59.262 58.200 0.018 0.000 0.993 43 S CB -0.210 62.997 63.200 0.012 0.000 0.859 43 S HN 0.352 nan 8.310 nan 0.000 0.453 44 L N 0.818 122.050 121.223 0.015 0.000 2.042 44 L HA -0.108 4.232 4.340 0.000 0.000 0.210 44 L C 2.809 179.698 176.870 0.031 0.000 1.076 44 L CA 1.704 56.562 54.840 0.030 0.000 0.749 44 L CB -1.185 40.885 42.059 0.018 0.000 0.893 44 L HN 0.365 nan 8.230 nan 0.000 0.432 45 T N -1.175 113.391 114.554 0.020 0.000 2.777 45 T HA -0.145 4.205 4.350 0.000 0.000 0.266 45 T C 2.125 176.840 174.700 0.026 0.000 1.040 45 T CA 1.597 63.709 62.100 0.019 0.000 1.141 45 T CB -0.111 68.769 68.868 0.020 0.000 0.868 45 T HN 0.261 nan 8.240 nan 0.000 0.444 46 S N 1.739 117.456 115.700 0.028 0.000 2.402 46 S HA -0.033 4.437 4.470 0.000 0.000 0.229 46 S C 1.529 176.149 174.600 0.033 0.000 1.021 46 S CA 0.916 59.133 58.200 0.028 0.000 0.974 46 S CB -0.285 62.931 63.200 0.027 0.000 0.800 46 S HN 0.586 nan 8.310 nan 0.000 0.484 47 N N 0.508 119.233 118.700 0.041 0.000 2.238 47 N HA 0.386 5.126 4.740 0.000 0.000 0.222 47 N C 1.299 176.843 175.510 0.057 0.000 1.133 47 N CA 0.292 53.372 53.050 0.050 0.000 0.854 47 N CB 0.259 38.783 38.487 0.062 0.000 1.041 47 N HN 0.291 nan 8.380 nan 0.000 0.510 48 A N 1.082 123.930 122.820 0.047 0.000 1.892 48 A HA -0.248 4.072 4.320 0.000 0.000 0.218 48 A C 2.137 179.748 177.584 0.045 0.000 1.188 48 A CA 1.613 53.678 52.037 0.047 0.000 0.631 48 A CB -0.361 18.659 19.000 0.032 0.000 0.822 48 A HN 0.245 nan 8.150 nan 0.000 0.447 49 E N -0.016 120.205 120.200 0.035 0.000 2.038 49 E HA -0.223 4.127 4.350 0.000 0.000 0.195 49 E C 2.195 178.813 176.600 0.032 0.000 1.000 49 E CA 1.786 58.202 56.400 0.026 0.000 0.803 49 E CB -0.327 29.386 29.700 0.021 0.000 0.750 49 E HN 0.592 nan 8.360 nan 0.000 0.448 50 R N -0.120 120.406 120.500 0.044 0.000 2.083 50 R HA -0.127 4.213 4.340 0.000 0.000 0.237 50 R C 2.457 178.811 176.300 0.090 0.000 1.137 50 R CA 1.674 57.809 56.100 0.058 0.000 0.951 50 R CB -0.440 29.898 30.300 0.063 0.000 0.851 50 R HN 0.272 nan 8.270 nan 0.000 0.434 51 L N 0.382 121.670 121.223 0.109 0.000 2.056 51 L HA -0.144 4.196 4.340 0.000 0.000 0.207 51 L C 2.511 179.454 176.870 0.123 0.000 1.078 51 L CA 1.165 56.110 54.840 0.175 0.000 0.749 51 L CB -0.311 41.840 42.059 0.154 0.000 0.901 51 L HN 0.268 nan 8.230 nan 0.000 0.433 52 I N -0.932 119.672 120.570 0.056 0.000 2.252 52 I HA -0.252 3.918 4.170 0.000 0.000 0.245 52 I C 2.570 178.646 176.117 -0.068 0.000 1.102 52 I CA 1.052 62.355 61.300 0.004 0.000 1.385 52 I CB -0.223 37.781 38.000 0.006 0.000 1.064 52 I HN 0.167 nan 8.210 nan 0.000 0.414 53 S N 0.739 116.408 115.700 -0.053 0.000 2.368 53 S HA -0.091 4.379 4.470 0.000 0.000 0.224 53 S C 2.118 176.604 174.600 -0.188 0.000 1.029 53 S CA 1.358 59.505 58.200 -0.088 0.000 0.988 53 S CB -0.630 62.549 63.200 -0.036 0.000 0.838 53 S HN 0.624 nan 8.310 nan 0.000 0.462 54 G N 1.229 109.906 108.800 -0.205 0.000 2.408 54 G HA2 0.013 3.973 3.960 0.000 0.000 0.217 54 G HA3 0.013 3.973 3.960 0.000 0.000 0.217 54 G C 1.524 175.717 174.900 -1.178 0.000 1.150 54 G CA 0.850 45.647 45.100 -0.506 0.000 0.776 54 G HN 0.552 nan 8.290 nan 0.000 0.542 55 A N 1.437 123.764 122.820 -0.823 0.000 1.858 55 A HA 0.245 4.565 4.320 0.000 0.000 0.216 55 A C 2.862 180.123 177.584 -0.538 0.000 1.190 55 A CA 2.374 54.038 52.037 -0.622 0.000 0.617 55 A CB -1.023 17.889 19.000 -0.147 0.000 0.827 55 A HN 0.814 nan 8.150 nan 0.000 0.443 56 A N -1.155 121.381 122.820 -0.474 0.000 1.917 56 A HA -0.268 4.052 4.320 0.000 0.000 0.219 56 A C 2.166 179.154 177.584 -0.993 0.000 1.182 56 A CA 2.376 53.996 52.037 -0.694 0.000 0.633 56 A CB -0.578 18.142 19.000 -0.466 0.000 0.819 56 A HN 0.530 nan 8.150 nan 0.000 0.448 57 Q N -0.089 119.368 119.800 -0.571 0.000 2.119 57 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 57 Q C 2.259 178.068 176.000 -0.319 0.000 0.972 57 Q CA 1.949 57.556 55.803 -0.327 0.000 0.847 57 Q CB -0.596 28.034 28.738 -0.180 0.000 0.903 57 Q HN 0.570 nan 8.270 nan 0.000 0.433 58 S N -1.451 113.994 115.700 -0.425 0.000 2.382 58 S HA -0.083 4.387 4.470 0.000 0.000 0.228 58 S C 1.744 176.243 174.600 -0.167 0.000 1.027 58 S CA 1.187 59.235 58.200 -0.254 0.000 0.991 58 S CB -0.186 62.859 63.200 -0.258 0.000 0.823 58 S HN 0.289 nan 8.310 nan 0.000 0.469 59 V N 0.932 120.670 119.914 -0.292 0.000 2.379 59 V HA -0.083 4.037 4.120 0.000 0.000 0.245 59 V C 2.123 178.181 176.094 -0.061 0.000 1.044 59 V CA 1.526 63.739 62.300 -0.145 0.000 1.036 59 V CB -0.947 30.652 31.823 -0.373 0.000 0.664 59 V HN 0.515 nan 8.190 nan 0.000 0.453 60 Y N 0.995 121.220 120.300 -0.125 0.000 2.181 60 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 60 Y C 2.863 178.705 175.900 -0.097 0.000 1.146 60 Y CA 1.084 59.096 58.100 -0.147 0.000 1.164 60 Y CB -1.333 37.033 38.460 -0.157 0.000 0.982 60 Y HN 0.201 nan 8.280 nan 0.000 0.515 61 S N -0.228 115.501 115.700 0.049 0.000 2.355 61 S HA -0.189 4.281 4.470 0.000 0.000 0.222 61 S C 2.035 176.608 174.600 -0.045 0.000 1.031 61 S CA 1.458 59.658 58.200 0.000 0.000 0.993 61 S CB -0.241 62.946 63.200 -0.021 0.000 0.859 61 S HN 0.390 nan 8.310 nan 0.000 0.453 62 K N 0.007 120.352 120.400 -0.091 0.000 2.155 62 K HA 0.009 4.329 4.320 0.000 0.000 0.203 62 K C -0.594 175.708 176.600 -0.496 0.000 1.052 62 K CA 0.864 56.965 56.287 -0.309 0.000 0.948 62 K CB 0.074 32.323 32.500 -0.418 0.000 0.728 62 K HN 0.291 nan 8.250 nan 0.000 0.448 63 F N 1.021 120.983 119.950 0.020 0.000 2.531 63 F HA 0.273 4.800 4.527 -0.000 0.000 0.333 63 F C -1.781 173.912 175.800 -0.178 0.000 1.292 63 F CA -2.264 55.747 58.000 0.019 0.000 1.184 63 F CB 1.540 40.472 39.000 -0.114 0.000 1.426 63 F HN -0.042 nan 8.300 nan 0.000 0.559 64 P HA -0.288 nan 4.420 nan 0.000 0.216 64 P C 1.545 178.834 177.300 -0.018 0.000 1.150 64 P CA 1.978 65.094 63.100 0.028 0.000 0.843 64 P CB -0.171 31.563 31.700 0.057 0.000 0.787 65 Y N 1.062 121.349 120.300 -0.022 0.000 2.207 65 Y HA -0.173 4.377 4.550 -0.000 0.000 0.287 65 Y C 2.389 178.138 175.900 -0.252 0.000 1.156 65 Y CA 1.850 59.880 58.100 -0.117 0.000 1.182 65 Y CB -2.630 35.781 38.460 -0.082 0.000 0.979 65 Y HN 0.024 nan 8.280 nan 0.000 0.521 66 T N -3.637 110.426 114.554 -0.818 0.000 2.833 66 T HA -0.190 4.160 4.350 0.000 0.000 0.269 66 T C 1.767 176.255 174.700 -0.352 0.000 1.054 66 T CA 1.684 63.408 62.100 -0.627 0.000 1.135 66 T CB -1.004 67.354 68.868 -0.850 0.000 0.869 66 T HN 0.487 nan 8.240 nan 0.000 0.466 67 T N -0.263 114.086 114.554 -0.341 0.000 3.107 67 T HA 0.182 4.532 4.350 0.000 0.000 0.249 67 T C 1.763 176.326 174.700 -0.228 0.000 1.096 67 T CA 0.085 61.972 62.100 -0.354 0.000 1.012 67 T CB -0.188 68.396 68.868 -0.473 0.000 0.977 67 T HN 0.224 nan 8.240 nan 0.000 0.527 68 Q N -0.081 119.606 119.800 -0.187 0.000 2.442 68 Q HA 0.362 4.702 4.340 0.000 0.000 0.228 68 Q C 0.486 176.416 176.000 -0.116 0.000 0.902 68 Q CA 0.327 56.057 55.803 -0.121 0.000 0.933 68 Q CB 0.241 28.936 28.738 -0.071 0.000 1.071 68 Q HN 0.497 nan 8.270 nan 0.000 0.562 69 M N 2.037 121.516 119.600 -0.202 0.000 2.219 69 M HA 0.063 4.543 4.480 0.000 0.000 0.353 69 M C 0.123 176.403 176.300 -0.034 0.000 1.304 69 M CA 0.416 55.584 55.300 -0.220 0.000 1.115 69 M CB 0.635 32.854 32.600 -0.635 0.000 1.664 69 M HN -0.022 nan 8.290 nan 0.000 0.459 70 Q N 1.417 121.243 119.800 0.044 0.000 2.394 70 Q HA 0.578 4.918 4.340 0.000 0.000 0.248 70 Q C 0.208 176.345 176.000 0.228 0.000 0.992 70 Q CA -0.008 55.858 55.803 0.105 0.000 0.888 70 Q CB 1.218 29.994 28.738 0.064 0.000 1.257 70 Q HN 0.943 nan 8.270 nan 0.000 0.462 71 G N 1.447 110.360 108.800 0.188 0.000 2.453 71 G HA2 -0.083 3.877 3.960 0.000 0.000 0.665 71 G HA3 -0.083 3.877 3.960 0.000 0.000 0.665 71 G C -2.470 172.501 174.900 0.119 0.000 1.411 71 G CA -0.797 44.411 45.100 0.181 0.000 0.889 71 G HN 0.423 nan 8.290 nan 0.000 0.651 72 P HA -0.161 nan 4.420 nan 0.000 0.217 72 P C 1.295 178.593 177.300 -0.005 0.000 1.150 72 P CA 1.320 64.442 63.100 0.037 0.000 0.832 72 P CB -0.005 31.725 31.700 0.051 0.000 0.787 73 N N -1.299 117.358 118.700 -0.073 0.000 2.588 73 N HA -0.134 4.606 4.740 0.000 0.000 0.190 73 N C -0.481 174.742 175.510 -0.479 0.000 1.094 73 N CA 0.343 53.247 53.050 -0.243 0.000 0.921 73 N CB -0.087 38.183 38.487 -0.360 0.000 0.959 73 N HN 0.137 nan 8.380 nan 0.000 0.448 74 Y N -0.933 119.388 120.300 0.034 0.000 2.446 74 Y HA 0.498 5.048 4.550 0.000 0.000 0.345 74 Y C 0.317 176.126 175.900 -0.152 0.000 0.984 74 Y CA -1.294 56.753 58.100 -0.087 0.000 1.058 74 Y CB 1.751 40.173 38.460 -0.063 0.000 1.220 74 Y HN -0.080 nan 8.280 nan 0.000 0.455 75 A N 1.566 124.337 122.820 -0.082 0.000 2.604 75 A HA 0.439 4.759 4.320 0.000 0.000 0.248 75 A C 1.425 178.853 177.584 -0.259 0.000 1.466 75 A CA 0.713 52.643 52.037 -0.179 0.000 1.222 75 A CB -1.228 17.660 19.000 -0.186 0.000 0.945 75 A HN 0.873 nan 8.150 nan 0.000 0.600 76 A N 0.390 123.135 122.820 -0.126 0.000 1.878 76 A HA 0.080 4.400 4.320 0.000 0.000 0.213 76 A C 1.149 178.655 177.584 -0.131 0.000 1.192 76 A CA 0.927 52.882 52.037 -0.138 0.000 0.619 76 A CB -0.230 18.741 19.000 -0.049 0.000 0.837 76 A HN 0.660 nan 8.150 nan 0.000 0.446 77 D N -0.832 119.521 120.400 -0.080 0.000 2.411 77 D HA 0.426 5.066 4.640 0.000 0.000 0.251 77 D C 1.094 177.343 176.300 -0.085 0.000 1.201 77 D CA 0.205 54.165 54.000 -0.066 0.000 0.996 77 D CB 1.175 41.957 40.800 -0.030 0.000 1.101 77 D HN 0.092 nan 8.370 nan 0.000 0.504 78 A N 0.292 123.073 122.820 -0.065 0.000 1.898 78 A HA -0.125 4.195 4.320 0.000 0.000 0.216 78 A C 2.218 179.771 177.584 -0.052 0.000 1.181 78 A CA 1.732 53.731 52.037 -0.063 0.000 0.620 78 A CB -0.966 18.007 19.000 -0.046 0.000 0.819 78 A HN 0.654 nan 8.150 nan 0.000 0.442 79 T N -0.333 114.197 114.554 -0.039 0.000 2.746 79 T HA -0.030 4.320 4.350 0.000 0.000 0.267 79 T C 1.959 176.636 174.700 -0.037 0.000 1.039 79 T CA 1.509 63.590 62.100 -0.032 0.000 1.142 79 T CB -0.561 68.296 68.868 -0.019 0.000 0.866 79 T HN 0.582 nan 8.240 nan 0.000 0.444 80 G N 1.419 110.194 108.800 -0.042 0.000 2.440 80 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 80 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 80 G C 1.630 176.495 174.900 -0.059 0.000 1.154 80 G CA 0.653 45.724 45.100 -0.048 0.000 0.767 80 G HN 0.417 nan 8.290 nan 0.000 0.552 81 K N 0.408 120.759 120.400 -0.083 0.000 2.148 81 K HA 0.119 4.439 4.320 0.000 0.000 0.204 81 K C 2.886 179.485 176.600 -0.002 0.000 1.050 81 K CA 0.780 57.036 56.287 -0.050 0.000 0.942 81 K CB -0.099 32.310 32.500 -0.150 0.000 0.724 81 K HN 0.283 nan 8.250 nan 0.000 0.446 82 A N 1.766 124.568 122.820 -0.031 0.000 1.929 82 A HA -0.123 4.197 4.320 0.000 0.000 0.216 82 A C 1.852 179.407 177.584 -0.049 0.000 1.176 82 A CA 1.159 53.176 52.037 -0.034 0.000 0.628 82 A CB -0.087 18.891 19.000 -0.036 0.000 0.816 82 A HN 0.069 nan 8.150 nan 0.000 0.444 83 K N -0.452 119.920 120.400 -0.045 0.000 2.026 83 K HA -0.151 4.169 4.320 0.000 0.000 0.208 83 K C 2.164 178.739 176.600 -0.042 0.000 1.048 83 K CA 1.302 57.556 56.287 -0.055 0.000 0.929 83 K CB -1.129 31.350 32.500 -0.036 0.000 0.713 83 K HN 0.559 nan 8.250 nan 0.000 0.439 84 C N 1.255 120.546 119.300 -0.014 0.000 2.413 84 C HA -0.110 4.350 4.460 0.000 0.000 0.277 84 C C 2.926 177.899 174.990 -0.028 0.000 1.228 84 C CA 1.420 60.433 59.018 -0.008 0.000 1.731 84 C CB -0.985 26.751 27.740 -0.007 0.000 2.042 84 C HN 0.556 nan 8.230 nan 0.000 0.468 85 A N 0.422 123.222 122.820 -0.034 0.000 1.940 85 A HA -0.218 4.102 4.320 0.000 0.000 0.219 85 A C 2.395 179.920 177.584 -0.099 0.000 1.176 85 A CA 1.898 53.900 52.037 -0.058 0.000 0.631 85 A CB -0.837 18.141 19.000 -0.036 0.000 0.814 85 A HN 0.768 nan 8.150 nan 0.000 0.446 86 R N -0.287 120.119 120.500 -0.157 0.000 2.073 86 R HA -0.187 4.153 4.340 0.000 0.000 0.234 86 R C 1.372 177.338 176.300 -0.556 0.000 1.134 86 R CA 2.020 57.909 56.100 -0.352 0.000 0.952 86 R CB -0.483 29.597 30.300 -0.367 0.000 0.850 86 R HN 0.430 nan 8.270 nan 0.000 0.433 87 D N 0.656 120.892 120.400 -0.274 0.000 2.117 87 D HA -0.149 4.491 4.640 0.000 0.000 0.197 87 D C 1.982 178.427 176.300 0.241 0.000 0.987 87 D CA 1.374 55.368 54.000 -0.011 0.000 0.829 87 D CB -0.228 40.791 40.800 0.364 0.000 0.961 87 D HN 0.343 nan 8.370 nan 0.000 0.460 88 I N 0.774 121.459 120.570 0.192 0.000 2.286 88 I HA -0.166 4.004 4.170 0.000 0.000 0.248 88 I C 2.465 178.693 176.117 0.185 0.000 1.115 88 I CA 1.316 62.744 61.300 0.214 0.000 1.392 88 I CB -0.440 37.592 38.000 0.053 0.000 1.065 88 I HN 0.026 nan 8.210 nan 0.000 0.418 89 G N -0.131 108.704 108.800 0.058 0.000 2.443 89 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 89 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 89 G C 1.427 176.426 174.900 0.164 0.000 1.131 89 G CA 0.399 45.535 45.100 0.060 0.000 0.775 89 G HN 0.231 nan 8.290 nan 0.000 0.547 90 Y N -0.152 120.194 120.300 0.077 0.000 2.200 90 Y HA -0.004 4.546 4.550 0.000 0.000 0.290 90 Y C 2.531 178.422 175.900 -0.016 0.000 1.137 90 Y CA -0.007 58.090 58.100 -0.004 0.000 1.163 90 Y CB -1.032 37.400 38.460 -0.047 0.000 0.988 90 Y HN 0.272 nan 8.280 nan 0.000 0.518 91 Y N -0.972 119.439 120.300 0.184 0.000 2.181 91 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 91 Y C 2.431 178.374 175.900 0.073 0.000 1.146 91 Y CA 1.254 59.425 58.100 0.119 0.000 1.164 91 Y CB -0.705 37.834 38.460 0.131 0.000 0.982 91 Y HN 0.083 nan 8.280 nan 0.000 0.515 92 L N 0.323 121.678 121.223 0.219 0.000 2.027 92 L HA -0.143 4.197 4.340 0.000 0.000 0.206 92 L C 2.503 179.364 176.870 -0.016 0.000 1.074 92 L CA 1.692 56.599 54.840 0.111 0.000 0.745 92 L CB -0.667 41.450 42.059 0.096 0.000 0.898 92 L HN 0.062 nan 8.230 nan 0.000 0.433 93 R N -1.287 119.168 120.500 -0.075 0.000 2.091 93 R HA -0.185 4.155 4.340 0.000 0.000 0.238 93 R C 2.110 178.050 176.300 -0.601 0.000 1.136 93 R CA 1.880 57.780 56.100 -0.332 0.000 0.959 93 R CB -0.124 30.016 30.300 -0.266 0.000 0.856 93 R HN 0.298 nan 8.270 nan 0.000 0.437 94 M N -0.075 119.353 119.600 -0.287 0.000 2.159 94 M HA -0.114 4.366 4.480 0.000 0.000 0.263 94 M C 2.257 178.504 176.300 -0.089 0.000 1.063 94 M CA 1.155 56.378 55.300 -0.127 0.000 1.110 94 M CB -0.721 31.886 32.600 0.011 0.000 1.374 94 M HN 0.059 nan 8.290 nan 0.000 0.411 95 V N 0.697 120.583 119.914 -0.047 0.000 2.287 95 V HA -0.277 3.843 4.120 0.000 0.000 0.248 95 V C 2.686 178.716 176.094 -0.107 0.000 1.053 95 V CA 2.353 64.638 62.300 -0.026 0.000 1.027 95 V CB -1.770 30.103 31.823 0.083 0.000 0.646 95 V HN 0.621 nan 8.190 nan 0.000 0.447 96 T N -2.040 112.440 114.554 -0.123 0.000 2.788 96 T HA -0.239 4.111 4.350 0.000 0.000 0.268 96 T C 1.845 176.544 174.700 -0.002 0.000 1.044 96 T CA 1.685 63.735 62.100 -0.083 0.000 1.139 96 T CB -0.566 68.247 68.868 -0.091 0.000 0.867 96 T HN 0.409 nan 8.240 nan 0.000 0.454 97 Y N 1.242 121.507 120.300 -0.059 0.000 2.181 97 Y HA 0.033 4.583 4.550 -0.000 0.000 0.288 97 Y C 3.226 179.022 175.900 -0.173 0.000 1.146 97 Y CA -0.624 57.435 58.100 -0.068 0.000 1.164 97 Y CB -1.498 36.960 38.460 -0.003 0.000 0.982 97 Y HN 0.343 nan 8.280 nan 0.000 0.515 98 C N -0.162 119.039 119.300 -0.164 0.000 2.413 98 C HA -0.170 4.290 4.460 0.000 0.000 0.276 98 C C 2.867 177.529 174.990 -0.547 0.000 1.248 98 C CA 0.714 59.409 59.018 -0.538 0.000 1.742 98 C CB -1.529 25.495 27.740 -1.193 0.000 2.017 98 C HN 0.490 nan 8.230 nan 0.000 0.481 99 L N 0.131 121.128 121.223 -0.378 0.000 2.083 99 L HA -0.123 4.217 4.340 0.000 0.000 0.209 99 L C 2.603 179.461 176.870 -0.019 0.000 1.083 99 L CA 1.142 55.923 54.840 -0.098 0.000 0.752 99 L CB -0.635 41.423 42.059 -0.002 0.000 0.899 99 L HN 0.187 nan 8.230 nan 0.000 0.433 100 V N -0.277 119.631 119.914 -0.010 0.000 2.358 100 V HA -0.195 3.925 4.120 0.000 0.000 0.246 100 V C 2.218 178.320 176.094 0.014 0.000 1.047 100 V CA 1.791 64.108 62.300 0.028 0.000 1.035 100 V CB -0.029 31.835 31.823 0.069 0.000 0.658 100 V HN 0.474 nan 8.190 nan 0.000 0.452 101 V N -1.649 118.253 119.914 -0.019 0.000 3.649 101 V HA 0.486 4.606 4.120 0.000 0.000 0.275 101 V C 1.443 177.528 176.094 -0.014 0.000 1.281 101 V CA 0.714 63.000 62.300 -0.022 0.000 1.143 101 V CB -0.538 31.254 31.823 -0.052 0.000 0.892 101 V HN 0.750 nan 8.190 nan 0.000 0.441 102 G N -0.423 108.376 108.800 -0.002 0.000 2.198 102 G HA2 0.184 4.144 3.960 0.000 0.000 0.257 102 G HA3 0.184 4.144 3.960 0.000 0.000 0.257 102 G C 0.160 175.105 174.900 0.075 0.000 1.042 102 G CA 0.282 45.416 45.100 0.057 0.000 0.791 102 G HN 2.004 nan 8.290 nan 0.000 0.502 103 A N -2.171 120.663 122.820 0.025 0.000 2.540 103 A HA 0.910 5.230 4.320 0.000 0.000 0.291 103 A C 0.991 178.540 177.584 -0.058 0.000 1.083 103 A CA 0.707 52.770 52.037 0.043 0.000 0.650 103 A CB -0.204 18.783 19.000 -0.023 0.000 1.292 103 A HN 1.569 nan 8.150 nan 0.000 0.435 104 T N -2.158 112.363 114.554 -0.055 0.000 3.088 104 T HA 0.197 4.547 4.350 0.000 0.000 0.259 104 T C 1.841 176.471 174.700 -0.116 0.000 1.122 104 T CA 1.766 63.771 62.100 -0.159 0.000 1.095 104 T CB -0.471 68.116 68.868 -0.470 0.000 0.930 104 T HN 1.701 nan 8.240 nan 0.000 0.508 105 G N 3.054 111.785 108.800 -0.115 0.000 2.624 105 G HA2 -0.235 3.725 3.960 0.000 0.000 0.221 105 G HA3 -0.235 3.725 3.960 0.000 0.000 0.221 105 G C -0.521 174.237 174.900 -0.236 0.000 1.169 105 G CA 1.180 46.194 45.100 -0.142 0.000 0.771 105 G HN 0.491 nan 8.290 nan 0.000 0.598 106 P HA -0.065 nan 4.420 nan 0.000 0.216 106 P C 2.021 179.169 177.300 -0.254 0.000 1.153 106 P CA 1.177 64.043 63.100 -0.390 0.000 0.848 106 P CB -0.141 31.517 31.700 -0.069 0.000 0.787 107 M N -0.715 118.842 119.600 -0.072 0.000 2.200 107 M HA -0.123 4.357 4.480 0.000 0.000 0.265 107 M C 1.102 177.409 176.300 0.013 0.000 1.066 107 M CA 1.761 57.073 55.300 0.020 0.000 1.127 107 M CB -0.342 32.330 32.600 0.121 0.000 1.379 107 M HN -0.190 nan 8.290 nan 0.000 0.420 108 D N 0.217 120.621 120.400 0.008 0.000 2.117 108 D HA -0.208 4.432 4.640 0.000 0.000 0.197 108 D C 1.737 178.004 176.300 -0.055 0.000 0.987 108 D CA 1.442 55.457 54.000 0.024 0.000 0.829 108 D CB -0.243 40.575 40.800 0.030 0.000 0.961 108 D HN 0.584 nan 8.370 nan 0.000 0.460 109 E N -0.722 119.371 120.200 -0.178 0.000 2.060 109 E HA -0.127 4.223 4.350 0.000 0.000 0.189 109 E C 1.550 178.113 176.600 -0.062 0.000 0.974 109 E CA 0.540 56.815 56.400 -0.209 0.000 0.808 109 E CB 0.100 29.529 29.700 -0.452 0.000 0.768 109 E HN 0.212 nan 8.360 nan 0.000 0.453 110 Y N -0.334 119.938 120.300 -0.047 0.000 2.490 110 Y HA 0.143 4.693 4.550 0.000 0.000 0.285 110 Y C 1.794 177.619 175.900 -0.124 0.000 1.117 110 Y CA 0.334 58.384 58.100 -0.083 0.000 1.262 110 Y CB 0.071 38.488 38.460 -0.072 0.000 1.043 110 Y HN 0.129 nan 8.280 nan 0.000 0.553 111 L N -2.035 119.201 121.223 0.022 0.000 2.678 111 L HA 0.216 4.556 4.340 0.000 0.000 0.211 111 L C 1.646 178.465 176.870 -0.085 0.000 1.043 111 L CA 0.425 55.207 54.840 -0.097 0.000 0.881 111 L CB -0.102 41.820 42.059 -0.228 0.000 1.361 111 L HN -0.107 nan 8.230 nan 0.000 0.484 112 I N 1.457 122.000 120.570 -0.045 0.000 2.353 112 I HA -0.062 4.108 4.170 0.000 0.000 0.248 112 I C 1.292 177.400 176.117 -0.016 0.000 1.119 112 I CA 0.564 61.848 61.300 -0.026 0.000 1.417 112 I CB -0.299 37.701 38.000 0.000 0.000 1.078 112 I HN 0.238 nan 8.210 nan 0.000 0.421 113 A N 1.155 123.969 122.820 -0.009 0.000 2.484 113 A HA 0.390 4.710 4.320 0.000 0.000 0.268 113 A C 1.339 178.923 177.584 0.000 0.000 1.114 113 A CA 0.658 52.693 52.037 -0.003 0.000 0.780 113 A CB -0.636 18.363 19.000 -0.002 0.000 1.061 113 A HN 0.724 nan 8.150 nan 0.000 0.505 114 G N 1.438 110.240 108.800 0.003 0.000 2.176 114 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 114 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 114 G C 0.796 175.704 174.900 0.015 0.000 0.979 114 G CA 0.601 45.708 45.100 0.012 0.000 0.641 114 G HN 1.352 nan 8.290 nan 0.000 0.530 115 L N 1.646 122.869 121.223 -0.000 0.000 2.012 115 L HA 0.132 4.472 4.340 0.000 0.000 0.210 115 L C 2.751 179.628 176.870 0.012 0.000 1.073 115 L CA 3.267 58.105 54.840 -0.003 0.000 0.748 115 L CB -0.930 41.117 42.059 -0.019 0.000 0.891 115 L HN 0.407 nan 8.230 nan 0.000 0.431 116 S N -0.953 114.751 115.700 0.006 0.000 2.368 116 S HA -0.212 4.258 4.470 0.000 0.000 0.225 116 S C 1.805 176.414 174.600 0.015 0.000 1.030 116 S CA 1.576 59.780 58.200 0.005 0.000 0.999 116 S CB -0.218 62.981 63.200 -0.003 0.000 0.844 116 S HN 0.636 nan 8.310 nan 0.000 0.459 117 E N 0.656 120.868 120.200 0.020 0.000 2.072 117 E HA -0.027 4.323 4.350 0.000 0.000 0.191 117 E C 1.895 178.530 176.600 0.057 0.000 0.985 117 E CA 1.048 57.462 56.400 0.022 0.000 0.801 117 E CB -0.254 29.458 29.700 0.021 0.000 0.750 117 E HN 0.411 nan 8.360 nan 0.000 0.452 118 I N 1.362 121.995 120.570 0.106 0.000 2.202 118 I HA -0.216 3.954 4.170 0.000 0.000 0.242 118 I C 1.633 177.896 176.117 0.243 0.000 1.091 118 I CA 1.176 62.618 61.300 0.237 0.000 1.368 118 I CB -0.574 37.545 38.000 0.197 0.000 1.058 118 I HN 0.064 nan 8.210 nan 0.000 0.410 119 N N 0.156 118.932 118.700 0.126 0.000 2.166 119 N HA -0.195 4.545 4.740 0.000 0.000 0.186 119 N C 2.012 177.556 175.510 0.056 0.000 1.019 119 N CA 1.030 54.138 53.050 0.096 0.000 0.856 119 N CB -0.349 38.160 38.487 0.037 0.000 0.993 119 N HN 0.360 nan 8.380 nan 0.000 0.426 120 R N 0.505 121.021 120.500 0.027 0.000 2.057 120 R HA 0.073 4.413 4.340 0.000 0.000 0.229 120 R C 2.051 178.330 176.300 -0.036 0.000 1.136 120 R CA 1.425 57.519 56.100 -0.010 0.000 0.952 120 R CB -0.109 30.180 30.300 -0.019 0.000 0.848 120 R HN 0.036 nan 8.270 nan 0.000 0.430 121 S N 0.202 115.858 115.700 -0.073 0.000 2.359 121 S HA -0.108 4.362 4.470 0.000 0.000 0.224 121 S C 1.317 175.718 174.600 -0.332 0.000 1.035 121 S CA 1.347 59.396 58.200 -0.252 0.000 1.018 121 S CB -0.207 62.736 63.200 -0.427 0.000 0.876 121 S HN 0.308 nan 8.310 nan 0.000 0.448 122 F N 1.208 121.163 119.950 0.008 0.000 2.732 122 F HA 0.243 4.770 4.527 0.000 0.000 0.303 122 F C 0.693 176.494 175.800 0.001 0.000 1.110 122 F CA -0.171 57.837 58.000 0.014 0.000 1.355 122 F CB -0.607 38.416 39.000 0.039 0.000 1.081 122 F HN 0.075 nan 8.300 nan 0.000 0.565 123 E N 0.926 121.181 120.200 0.092 0.000 2.297 123 E HA -0.225 4.125 4.350 0.000 0.000 0.228 123 E C -0.605 175.989 176.600 -0.011 0.000 1.213 123 E CA 0.023 56.437 56.400 0.024 0.000 0.712 123 E CB -1.816 27.896 29.700 0.020 0.000 1.202 123 E HN 0.389 nan 8.360 nan 0.000 0.376 124 L N 0.478 121.701 121.223 0.000 0.000 2.307 124 L HA 0.346 4.686 4.340 0.000 0.000 0.282 124 L C 0.759 177.330 176.870 -0.499 0.000 1.051 124 L CA -0.503 54.272 54.840 -0.108 0.000 0.804 124 L CB 1.680 43.902 42.059 0.272 0.000 1.197 124 L HN -0.004 nan 8.230 nan 0.000 0.431 125 S N 2.866 117.694 115.700 -1.453 0.000 2.489 125 S HA 0.295 4.765 4.470 0.000 0.000 0.277 125 S C -1.646 172.621 174.600 -0.554 0.000 1.230 125 S CA -1.391 56.144 58.200 -1.109 0.000 1.053 125 S CB 1.229 63.446 63.200 -1.638 0.000 0.955 125 S HN 0.357 nan 8.310 nan 0.000 0.488 126 P HA -0.061 nan 4.420 nan 0.000 0.218 126 P C 1.292 178.581 177.300 -0.018 0.000 1.148 126 P CA 0.974 64.074 63.100 -0.000 0.000 0.822 126 P CB 0.085 31.772 31.700 -0.022 0.000 0.784 127 S N -1.739 113.862 115.700 -0.163 0.000 2.399 127 S HA -0.158 4.312 4.470 0.000 0.000 0.231 127 S C 1.499 176.030 174.600 -0.115 0.000 1.022 127 S CA 0.891 59.043 58.200 -0.081 0.000 0.983 127 S CB -0.898 62.285 63.200 -0.028 0.000 0.803 127 S HN 0.254 nan 8.310 nan 0.000 0.480 128 W N 0.847 121.864 121.300 -0.472 0.000 2.381 128 W HA 0.024 4.684 4.660 0.000 0.000 0.301 128 W C 1.902 178.148 176.519 -0.454 0.000 1.205 128 W CA 0.151 57.082 57.345 -0.689 0.000 1.285 128 W CB -1.548 27.406 29.460 -0.843 0.000 1.133 128 W HN 0.406 nan 8.180 nan 0.000 0.521 129 Y N -0.027 120.285 120.300 0.021 0.000 2.263 129 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 129 Y C 2.515 178.325 175.900 -0.151 0.000 1.130 129 Y CA 1.041 59.045 58.100 -0.160 0.000 1.179 129 Y CB -1.160 37.099 38.460 -0.334 0.000 0.998 129 Y HN -0.187 nan 8.280 nan 0.000 0.532 130 I N 0.009 120.629 120.570 0.083 0.000 2.208 130 I HA -0.298 3.872 4.170 0.000 0.000 0.245 130 I C 2.486 178.659 176.117 0.093 0.000 1.097 130 I CA 1.809 63.153 61.300 0.073 0.000 1.363 130 I CB -0.238 37.816 38.000 0.090 0.000 1.051 130 I HN 0.196 nan 8.210 nan 0.000 0.413 131 E N 1.527 121.811 120.200 0.139 0.000 2.077 131 E HA -0.210 4.140 4.350 0.000 0.000 0.193 131 E C 2.041 178.708 176.600 0.112 0.000 0.989 131 E CA 1.797 58.299 56.400 0.170 0.000 0.800 131 E CB -0.162 29.733 29.700 0.325 0.000 0.746 131 E HN 0.422 nan 8.360 nan 0.000 0.452 132 A N 0.251 123.096 122.820 0.042 0.000 1.930 132 A HA -0.056 4.264 4.320 0.000 0.000 0.217 132 A C 2.296 179.937 177.584 0.095 0.000 1.175 132 A CA 1.251 53.302 52.037 0.022 0.000 0.627 132 A CB -0.629 18.328 19.000 -0.071 0.000 0.815 132 A HN 0.338 nan 8.150 nan 0.000 0.443 133 L N -0.415 120.841 121.223 0.056 0.000 2.093 133 L HA -0.161 4.179 4.340 0.000 0.000 0.208 133 L C 2.591 179.524 176.870 0.104 0.000 1.085 133 L CA 1.204 56.093 54.840 0.081 0.000 0.755 133 L CB -0.476 41.615 42.059 0.054 0.000 0.904 133 L HN 0.364 nan 8.230 nan 0.000 0.435 134 E N -0.518 119.741 120.200 0.098 0.000 2.077 134 E HA -0.269 4.081 4.350 0.000 0.000 0.193 134 E C 2.024 178.660 176.600 0.060 0.000 0.989 134 E CA 1.430 57.875 56.400 0.075 0.000 0.800 134 E CB -0.397 29.349 29.700 0.077 0.000 0.746 134 E HN 0.514 nan 8.360 nan 0.000 0.452 135 Y N 1.555 121.854 120.300 -0.001 0.000 2.128 135 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 135 Y C 2.238 178.125 175.900 -0.022 0.000 1.154 135 Y CA 1.479 59.568 58.100 -0.019 0.000 1.149 135 Y CB -0.336 38.107 38.460 -0.028 0.000 0.976 135 Y HN -0.093 nan 8.280 nan 0.000 0.505 136 I N 0.315 120.966 120.570 0.135 0.000 2.208 136 I HA -0.360 3.810 4.170 0.000 0.000 0.245 136 I C 2.338 178.436 176.117 -0.033 0.000 1.097 136 I CA 1.765 63.117 61.300 0.087 0.000 1.363 136 I CB -0.417 37.695 38.000 0.187 0.000 1.051 136 I HN 0.206 nan 8.210 nan 0.000 0.413 137 K N 0.516 120.909 120.400 -0.011 0.000 2.063 137 K HA -0.203 4.117 4.320 0.000 0.000 0.208 137 K C 1.475 177.821 176.600 -0.424 0.000 1.048 137 K CA 1.662 57.903 56.287 -0.077 0.000 0.928 137 K CB -0.205 32.302 32.500 0.012 0.000 0.713 137 K HN 0.327 nan 8.250 nan 0.000 0.442 138 D N -0.329 119.866 120.400 -0.341 0.000 2.363 138 D HA -0.011 4.629 4.640 0.000 0.000 0.220 138 D C 0.870 176.896 176.300 -0.456 0.000 0.994 138 D CA 0.779 54.557 54.000 -0.369 0.000 0.890 138 D CB 0.425 41.055 40.800 -0.283 0.000 0.906 138 D HN 0.053 nan 8.370 nan 0.000 0.530 139 S N -0.587 114.794 115.700 -0.532 0.000 2.666 139 S HA 0.001 4.471 4.470 0.000 0.000 0.239 139 S C 1.274 175.743 174.600 -0.219 0.000 1.031 139 S CA -0.451 57.499 58.200 -0.418 0.000 1.015 139 S CB 0.078 62.921 63.200 -0.596 0.000 0.981 139 S HN 0.408 nan 8.310 nan 0.000 0.547 140 H N 1.345 120.368 119.070 -0.078 0.000 2.495 140 H HA 0.528 5.084 4.556 0.000 0.000 0.287 140 H C 1.332 176.650 175.328 -0.018 0.000 1.033 140 H CA 0.496 56.530 56.048 -0.023 0.000 1.307 140 H CB -0.672 29.092 29.762 0.003 0.000 1.401 140 H HN 0.272 nan 8.280 nan 0.000 0.555 141 A N -0.494 122.358 122.820 0.055 0.000 2.847 141 A HA -0.226 4.094 4.320 0.000 0.000 0.263 141 A C 0.238 177.938 177.584 0.194 0.000 1.391 141 A CA 0.887 52.976 52.037 0.087 0.000 0.866 141 A CB -2.580 16.441 19.000 0.035 0.000 1.057 141 A HN 0.435 nan 8.150 nan 0.000 0.673 142 L N 0.353 121.826 121.223 0.417 0.000 2.453 142 L HA 0.530 4.870 4.340 0.000 0.000 0.261 142 L C 1.119 178.071 176.870 0.137 0.000 1.179 142 L CA 0.440 55.377 54.840 0.162 0.000 0.813 142 L CB 1.325 43.348 42.059 -0.059 0.000 1.110 142 L HN 0.757 nan 8.230 nan 0.000 0.466 143 S N -0.151 115.590 115.700 0.067 0.000 2.740 143 S HA 0.878 5.348 4.470 0.000 0.000 0.300 143 S C 0.136 174.757 174.600 0.034 0.000 1.147 143 S CA -0.257 57.975 58.200 0.054 0.000 0.871 143 S CB 1.447 64.670 63.200 0.039 0.000 1.173 143 S HN 1.133 nan 8.310 nan 0.000 0.510 144 G N 1.077 109.893 108.800 0.028 0.000 2.581 144 G HA2 -0.268 3.692 3.960 0.000 0.000 0.291 144 G HA3 -0.268 3.692 3.960 0.000 0.000 0.291 144 G C 0.478 175.387 174.900 0.015 0.000 1.277 144 G CA 0.697 45.808 45.100 0.019 0.000 0.959 144 G HN 0.742 nan 8.290 nan 0.000 0.554 145 Q N -0.181 119.625 119.800 0.011 0.000 2.364 145 Q HA 0.106 4.446 4.340 0.000 0.000 0.207 145 Q C 3.006 179.007 176.000 0.002 0.000 0.970 145 Q CA 2.047 57.854 55.803 0.006 0.000 0.888 145 Q CB -0.680 28.062 28.738 0.007 0.000 0.951 145 Q HN 0.911 nan 8.270 nan 0.000 0.469 146 A N 0.850 123.670 122.820 0.000 0.000 1.898 146 A HA -0.017 4.303 4.320 0.000 0.000 0.216 146 A C 2.295 179.849 177.584 -0.049 0.000 1.181 146 A CA 1.601 53.629 52.037 -0.015 0.000 0.620 146 A CB -0.501 18.490 19.000 -0.015 0.000 0.819 146 A HN 0.340 nan 8.150 nan 0.000 0.442 147 A N 0.240 123.041 122.820 -0.032 0.000 1.930 147 A HA -0.192 4.128 4.320 0.000 0.000 0.217 147 A C 2.021 179.603 177.584 -0.003 0.000 1.175 147 A CA 1.908 53.927 52.037 -0.031 0.000 0.627 147 A CB -0.662 18.399 19.000 0.102 0.000 0.815 147 A HN 0.543 nan 8.150 nan 0.000 0.443 148 N N 0.083 118.786 118.700 0.005 0.000 2.069 148 N HA -0.172 4.568 4.740 0.000 0.000 0.191 148 N C 1.664 177.158 175.510 -0.027 0.000 1.031 148 N CA 1.731 54.779 53.050 -0.003 0.000 0.852 148 N CB -0.284 38.198 38.487 -0.009 0.000 1.018 148 N HN 0.456 nan 8.380 nan 0.000 0.423 149 E N 0.474 120.661 120.200 -0.021 0.000 2.038 149 E HA -0.132 4.218 4.350 0.000 0.000 0.195 149 E C 1.894 178.522 176.600 0.047 0.000 1.000 149 E CA 1.186 57.583 56.400 -0.005 0.000 0.803 149 E CB -0.547 29.189 29.700 0.059 0.000 0.750 149 E HN 0.453 nan 8.360 nan 0.000 0.448 150 A N 2.098 124.930 122.820 0.020 0.000 1.865 150 A HA -0.224 4.096 4.320 0.000 0.000 0.217 150 A C 1.944 179.575 177.584 0.079 0.000 1.191 150 A CA 1.815 53.864 52.037 0.020 0.000 0.623 150 A CB -0.636 18.224 19.000 -0.232 0.000 0.826 150 A HN 0.175 nan 8.150 nan 0.000 0.444 151 N N -0.266 118.474 118.700 0.068 0.000 2.223 151 N HA -0.103 4.637 4.740 0.000 0.000 0.185 151 N C 1.708 177.260 175.510 0.069 0.000 1.016 151 N CA 1.791 54.911 53.050 0.117 0.000 0.863 151 N CB -0.871 37.688 38.487 0.121 0.000 0.983 151 N HN 0.530 nan 8.380 nan 0.000 0.429 152 T N 0.457 114.997 114.554 -0.023 0.000 2.708 152 T HA -0.119 4.231 4.350 0.000 0.000 0.266 152 T C 1.571 176.210 174.700 -0.101 0.000 1.037 152 T CA 1.137 63.160 62.100 -0.129 0.000 1.146 152 T CB -0.382 68.292 68.868 -0.324 0.000 0.865 152 T HN 0.240 nan 8.240 nan 0.000 0.435 153 Y N 1.088 121.434 120.300 0.077 0.000 2.242 153 Y HA 0.109 4.659 4.550 0.000 0.000 0.291 153 Y C 2.175 178.190 175.900 0.191 0.000 1.137 153 Y CA 0.310 58.477 58.100 0.112 0.000 1.181 153 Y CB -0.668 37.827 38.460 0.059 0.000 0.989 153 Y HN 0.144 nan 8.280 nan 0.000 0.527 154 L N -0.539 120.857 121.223 0.290 0.000 2.056 154 L HA -0.210 4.130 4.340 0.000 0.000 0.207 154 L C 1.931 178.924 176.870 0.205 0.000 1.078 154 L CA 1.301 56.286 54.840 0.241 0.000 0.749 154 L CB -0.439 41.741 42.059 0.201 0.000 0.901 154 L HN 0.142 nan 8.230 nan 0.000 0.433 155 D N -0.932 119.571 120.400 0.171 0.000 2.178 155 D HA -0.221 4.419 4.640 0.000 0.000 0.202 155 D C 1.912 178.311 176.300 0.166 0.000 0.974 155 D CA 1.128 55.209 54.000 0.135 0.000 0.841 155 D CB -0.048 40.809 40.800 0.094 0.000 0.953 155 D HN 0.309 nan 8.370 nan 0.000 0.478 156 Y N 1.727 122.077 120.300 0.084 0.000 2.181 156 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 156 Y C 2.249 178.223 175.900 0.122 0.000 1.146 156 Y CA 1.609 59.766 58.100 0.094 0.000 1.164 156 Y CB -0.300 38.240 38.460 0.132 0.000 0.982 156 Y HN -0.059 nan 8.280 nan 0.000 0.515 157 A N 0.226 123.178 122.820 0.219 0.000 1.898 157 A HA -0.153 4.167 4.320 0.000 0.000 0.216 157 A C 2.304 179.938 177.584 0.083 0.000 1.181 157 A CA 1.823 53.961 52.037 0.169 0.000 0.620 157 A CB -1.114 18.090 19.000 0.340 0.000 0.819 157 A HN 0.554 nan 8.150 nan 0.000 0.442 158 I N 0.192 120.812 120.570 0.083 0.000 2.264 158 I HA -0.284 3.886 4.170 0.000 0.000 0.248 158 I C 2.226 178.349 176.117 0.010 0.000 1.111 158 I CA 1.190 62.520 61.300 0.051 0.000 1.382 158 I CB -0.337 37.700 38.000 0.063 0.000 1.060 158 I HN 0.395 nan 8.210 nan 0.000 0.418 159 N N 0.717 119.399 118.700 -0.029 0.000 2.216 159 N HA -0.096 4.644 4.740 0.000 0.000 0.183 159 N C 1.898 177.342 175.510 -0.111 0.000 1.017 159 N CA 1.403 54.414 53.050 -0.066 0.000 0.861 159 N CB -0.050 38.389 38.487 -0.079 0.000 0.986 159 N HN 0.327 nan 8.380 nan 0.000 0.428 160 A N 1.004 123.716 122.820 -0.180 0.000 2.015 160 A HA -0.002 4.318 4.320 0.000 0.000 0.219 160 A C 2.137 179.689 177.584 -0.054 0.000 1.163 160 A CA 0.720 52.662 52.037 -0.159 0.000 0.646 160 A CB -0.407 18.470 19.000 -0.206 0.000 0.806 160 A HN 0.185 nan 8.150 nan 0.000 0.448 161 L N 0.052 121.267 121.223 -0.014 0.000 2.554 161 L HA 0.053 4.393 4.340 0.000 0.000 0.226 161 L C 1.002 177.874 176.870 0.004 0.000 1.137 161 L CA 0.513 55.361 54.840 0.014 0.000 0.863 161 L CB -0.119 41.967 42.059 0.045 0.000 0.985 161 L HN 0.554 nan 8.230 nan 0.000 0.451 162 S N 0.000 115.696 115.700 -0.006 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 162 S CB 0.000 63.206 63.200 0.011 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517