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 2zhy_1_A DATA FIRST_RESID 30 DATA SEQUENCE DARIAAIGDV DELNSQIGVL LAEPLPDDVR AALSAIQHDL FDLGGELCIP DATA SEQUENCE GHAAITDAHL ARLDGWLAHY NGQLPPLEEF ILPGGARGAA LAHVCRTVCR DATA SEQUENCE RAERSIVALG ASEPLNAAPR RYVNRLSDLL FVLARVLNRA AGGADVL 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.298 176.300 -0.004 0.000 2.045 30 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 30 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 31 A N 1.385 124.203 122.820 -0.004 0.000 1.902 31 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 31 A C 2.099 179.680 177.584 -0.005 0.000 1.181 31 A CA 1.909 53.944 52.037 -0.003 0.000 0.623 31 A CB -0.423 18.575 19.000 -0.003 0.000 0.818 31 A HN 0.129 nan 8.150 nan 0.000 0.443 32 R N -0.487 120.008 120.500 -0.007 0.000 2.075 32 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 32 R C 1.872 178.165 176.300 -0.012 0.000 1.126 32 R CA 1.518 57.612 56.100 -0.010 0.000 0.963 32 R CB -0.269 30.025 30.300 -0.011 0.000 0.858 32 R HN 0.441 nan 8.270 nan 0.000 0.435 33 I N 1.088 121.652 120.570 -0.010 0.000 2.226 33 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 33 I C 2.486 178.598 176.117 -0.009 0.000 1.100 33 I CA 1.518 62.812 61.300 -0.010 0.000 1.374 33 I CB -1.519 36.477 38.000 -0.008 0.000 1.057 33 I HN 0.272 nan 8.210 nan 0.000 0.413 34 A N 0.862 123.678 122.820 -0.006 0.000 1.898 34 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 34 A C 2.582 180.164 177.584 -0.003 0.000 1.181 34 A CA 1.833 53.868 52.037 -0.003 0.000 0.620 34 A CB -0.702 18.297 19.000 -0.001 0.000 0.819 34 A HN 0.408 nan 8.150 nan 0.000 0.442 35 A N -0.013 122.804 122.820 -0.005 0.000 1.898 35 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 35 A C 2.109 179.687 177.584 -0.010 0.000 1.181 35 A CA 1.436 53.470 52.037 -0.004 0.000 0.620 35 A CB -0.594 18.402 19.000 -0.007 0.000 0.819 35 A HN 0.484 nan 8.150 nan 0.000 0.442 36 I N -0.265 120.295 120.570 -0.017 0.000 2.208 36 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 36 I C 2.692 178.799 176.117 -0.017 0.000 1.097 36 I CA 1.213 62.498 61.300 -0.026 0.000 1.363 36 I CB -0.618 37.362 38.000 -0.033 0.000 1.051 36 I HN 0.410 nan 8.210 nan 0.000 0.413 37 G N 0.279 109.074 108.800 -0.009 0.000 2.418 37 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 37 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 37 G C 1.282 176.185 174.900 0.004 0.000 1.158 37 G CA 0.842 45.940 45.100 -0.002 0.000 0.771 37 G HN 0.277 nan 8.290 nan 0.000 0.545 38 D N 0.164 120.567 120.400 0.006 0.000 2.144 38 D HA -0.070 4.569 4.640 -0.001 0.000 0.200 38 D C 2.763 179.073 176.300 0.018 0.000 0.978 38 D CA 0.516 54.523 54.000 0.013 0.000 0.833 38 D CB -0.309 40.500 40.800 0.014 0.000 0.961 38 D HN 0.183 nan 8.370 nan 0.000 0.470 39 V N 1.225 121.147 119.914 0.014 0.000 2.343 39 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 39 V C 2.180 178.288 176.094 0.024 0.000 1.051 39 V CA 1.785 64.097 62.300 0.020 0.000 1.036 39 V CB -0.379 31.445 31.823 0.001 0.000 0.654 39 V HN 0.100 nan 8.190 nan 0.000 0.451 40 D N -0.069 120.340 120.400 0.015 0.000 2.123 40 D HA -0.224 4.415 4.640 -0.001 0.000 0.196 40 D C 2.228 178.543 176.300 0.025 0.000 0.992 40 D CA 1.726 55.739 54.000 0.023 0.000 0.833 40 D CB -0.085 40.724 40.800 0.015 0.000 0.954 40 D HN 0.562 nan 8.370 nan 0.000 0.455 41 E N -0.844 119.369 120.200 0.021 0.000 2.077 41 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 41 E C 2.184 178.799 176.600 0.024 0.000 0.989 41 E CA 0.638 57.050 56.400 0.020 0.000 0.800 41 E CB -0.168 29.542 29.700 0.017 0.000 0.746 41 E HN 0.243 nan 8.360 nan 0.000 0.452 42 L N 1.621 122.862 121.223 0.030 0.000 2.017 42 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 42 L C 1.973 178.865 176.870 0.037 0.000 1.073 42 L CA 1.917 56.779 54.840 0.037 0.000 0.745 42 L CB -0.845 41.245 42.059 0.051 0.000 0.894 42 L HN 0.109 nan 8.230 nan 0.000 0.432 43 N N -0.663 118.062 118.700 0.042 0.000 2.149 43 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 43 N C 1.863 177.387 175.510 0.023 0.000 1.019 43 N CA 1.578 54.652 53.050 0.040 0.000 0.857 43 N CB -0.201 38.318 38.487 0.053 0.000 0.997 43 N HN 0.464 nan 8.380 nan 0.000 0.426 44 S N 0.247 115.960 115.700 0.021 0.000 2.383 44 S HA -0.053 4.417 4.470 -0.001 0.000 0.227 44 S C 1.730 176.335 174.600 0.008 0.000 1.026 44 S CA 0.689 58.896 58.200 0.012 0.000 0.981 44 S CB -0.125 63.083 63.200 0.014 0.000 0.818 44 S HN 0.392 nan 8.310 nan 0.000 0.472 45 Q N 0.712 120.519 119.800 0.012 0.000 2.119 45 Q HA 0.060 4.399 4.340 -0.001 0.000 0.201 45 Q C 2.113 178.113 176.000 0.001 0.000 0.972 45 Q CA 0.920 56.728 55.803 0.008 0.000 0.847 45 Q CB -0.392 28.354 28.738 0.014 0.000 0.903 45 Q HN 0.560 nan 8.270 nan 0.000 0.433 46 I N -0.083 120.488 120.570 0.003 0.000 2.394 46 I HA -0.158 4.012 4.170 -0.001 0.000 0.251 46 I C 2.184 178.293 176.117 -0.014 0.000 1.136 46 I CA 0.940 62.236 61.300 -0.008 0.000 1.425 46 I CB -0.476 37.525 38.000 0.002 0.000 1.079 46 I HN 0.183 nan 8.210 nan 0.000 0.425 47 G N 0.552 109.346 108.800 -0.010 0.000 2.432 47 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.219 47 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.219 47 G C 1.686 176.577 174.900 -0.014 0.000 1.135 47 G CA 0.670 45.761 45.100 -0.015 0.000 0.767 47 G HN 0.246 nan 8.290 nan 0.000 0.550 48 V N 0.603 120.511 119.914 -0.011 0.000 2.453 48 V HA -0.082 4.037 4.120 -0.001 0.000 0.247 48 V C 2.614 178.698 176.094 -0.016 0.000 1.048 48 V CA 1.448 63.742 62.300 -0.010 0.000 1.049 48 V CB -0.297 31.523 31.823 -0.006 0.000 0.672 48 V HN 0.364 nan 8.190 nan 0.000 0.457 49 L N -0.192 121.018 121.223 -0.021 0.000 2.093 49 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 49 L C 2.087 178.936 176.870 -0.035 0.000 1.085 49 L CA 1.797 56.618 54.840 -0.032 0.000 0.755 49 L CB -0.594 41.439 42.059 -0.044 0.000 0.904 49 L HN 0.207 nan 8.230 nan 0.000 0.435 50 L N -0.349 120.855 121.223 -0.032 0.000 2.362 50 L HA -0.090 4.250 4.340 -0.001 0.000 0.219 50 L C 2.257 179.114 176.870 -0.023 0.000 1.134 50 L CA 0.762 55.584 54.840 -0.030 0.000 0.807 50 L CB -0.608 41.436 42.059 -0.025 0.000 0.927 50 L HN 0.398 nan 8.230 nan 0.000 0.447 51 A N -1.346 121.462 122.820 -0.020 0.000 2.238 51 A HA 0.043 4.363 4.320 -0.001 0.000 0.208 51 A C 0.827 178.402 177.584 -0.016 0.000 1.177 51 A CA 0.333 52.361 52.037 -0.015 0.000 0.804 51 A CB -0.130 18.863 19.000 -0.012 0.000 0.823 51 A HN 0.170 nan 8.150 nan 0.000 0.482 52 E N 0.252 120.440 120.200 -0.020 0.000 2.232 52 E HA 0.402 4.752 4.350 -0.001 0.000 0.265 52 E C -2.750 173.837 176.600 -0.022 0.000 1.001 52 E CA -2.305 54.083 56.400 -0.021 0.000 0.870 52 E CB 0.220 29.904 29.700 -0.026 0.000 1.175 52 E HN 0.010 nan 8.360 nan 0.000 0.407 53 P HA 0.238 nan 4.420 nan 0.000 0.271 53 P C -0.737 176.548 177.300 -0.025 0.000 1.216 53 P CA 0.231 63.320 63.100 -0.018 0.000 0.771 53 P CB 0.473 32.165 31.700 -0.014 0.000 0.864 54 L N 3.878 125.087 121.223 -0.024 0.000 2.469 54 L HA 0.529 4.868 4.340 -0.001 0.000 0.256 54 L C -2.470 174.388 176.870 -0.020 0.000 1.006 54 L CA -2.405 52.415 54.840 -0.033 0.000 0.832 54 L CB 2.008 44.039 42.059 -0.047 0.000 1.421 54 L HN 0.148 nan 8.230 nan 0.000 0.410 55 P HA 0.117 nan 4.420 nan 0.000 0.271 55 P C -0.262 177.046 177.300 0.014 0.000 1.218 55 P CA -0.313 62.792 63.100 0.009 0.000 0.780 55 P CB 0.653 32.369 31.700 0.026 0.000 0.901 56 D N 1.252 121.668 120.400 0.025 0.000 2.116 56 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 56 D C 1.371 177.694 176.300 0.038 0.000 0.998 56 D CA 1.517 55.533 54.000 0.026 0.000 0.836 56 D CB -0.398 40.420 40.800 0.029 0.000 0.951 56 D HN 0.569 nan 8.370 nan 0.000 0.449 57 D N 0.942 121.387 120.400 0.075 0.000 2.117 57 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 57 D C 2.175 178.532 176.300 0.095 0.000 0.987 57 D CA 0.688 54.759 54.000 0.117 0.000 0.829 57 D CB -0.724 40.195 40.800 0.199 0.000 0.961 57 D HN 0.147 nan 8.370 nan 0.000 0.460 58 V N 0.963 120.910 119.914 0.055 0.000 2.358 58 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 58 V C 2.902 178.920 176.094 -0.126 0.000 1.047 58 V CA 1.832 64.072 62.300 -0.100 0.000 1.035 58 V CB -0.767 30.965 31.823 -0.151 0.000 0.658 58 V HN 0.193 nan 8.190 nan 0.000 0.452 59 R N 0.400 120.861 120.500 -0.066 0.000 2.091 59 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 59 R C 2.271 178.542 176.300 -0.049 0.000 1.136 59 R CA 1.800 57.867 56.100 -0.054 0.000 0.959 59 R CB -0.467 29.819 30.300 -0.023 0.000 0.856 59 R HN 0.477 nan 8.270 nan 0.000 0.437 60 A N 0.652 123.453 122.820 -0.032 0.000 1.902 60 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 60 A C 2.370 179.915 177.584 -0.065 0.000 1.181 60 A CA 1.688 53.722 52.037 -0.004 0.000 0.623 60 A CB -0.819 18.206 19.000 0.041 0.000 0.818 60 A HN 0.561 nan 8.150 nan 0.000 0.443 61 A N -0.172 122.490 122.820 -0.263 0.000 1.858 61 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 61 A C 2.173 179.495 177.584 -0.436 0.000 1.190 61 A CA 1.500 53.090 52.037 -0.745 0.000 0.617 61 A CB -0.697 17.547 19.000 -1.260 0.000 0.827 61 A HN 0.466 nan 8.150 nan 0.000 0.443 62 L N -0.257 120.803 121.223 -0.272 0.000 2.079 62 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 62 L C 2.850 179.710 176.870 -0.017 0.000 1.081 62 L CA 1.518 56.279 54.840 -0.132 0.000 0.752 62 L CB -0.483 41.507 42.059 -0.114 0.000 0.896 62 L HN 0.342 nan 8.230 nan 0.000 0.433 63 S N -0.138 115.571 115.700 0.014 0.000 2.368 63 S HA -0.144 4.325 4.470 -0.001 0.000 0.225 63 S C 2.191 176.960 174.600 0.281 0.000 1.030 63 S CA 1.186 59.455 58.200 0.116 0.000 0.999 63 S CB -0.260 63.008 63.200 0.115 0.000 0.844 63 S HN 0.507 nan 8.310 nan 0.000 0.459 64 A N 1.326 124.291 122.820 0.242 0.000 1.930 64 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 64 A C 2.040 179.867 177.584 0.404 0.000 1.175 64 A CA 0.998 53.246 52.037 0.352 0.000 0.627 64 A CB -0.670 18.574 19.000 0.406 0.000 0.815 64 A HN 0.479 nan 8.150 nan 0.000 0.443 65 I N -0.413 120.340 120.570 0.305 0.000 2.286 65 I HA -0.319 3.850 4.170 -0.001 0.000 0.248 65 I C 2.749 179.011 176.117 0.241 0.000 1.115 65 I CA 1.354 62.849 61.300 0.325 0.000 1.392 65 I CB -0.372 37.759 38.000 0.218 0.000 1.065 65 I HN 0.444 nan 8.210 nan 0.000 0.418 66 Q N -0.094 119.798 119.800 0.153 0.000 2.135 66 Q HA -0.251 4.089 4.340 -0.001 0.000 0.204 66 Q C 2.139 178.145 176.000 0.010 0.000 0.981 66 Q CA 1.777 57.601 55.803 0.035 0.000 0.856 66 Q CB -0.222 28.465 28.738 -0.086 0.000 0.902 66 Q HN 0.650 nan 8.270 nan 0.000 0.425 67 H N 0.275 119.411 119.070 0.109 0.000 2.389 67 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 67 H C 1.598 177.021 175.328 0.158 0.000 1.081 67 H CA 1.300 57.420 56.048 0.120 0.000 1.345 67 H CB 0.019 29.841 29.762 0.100 0.000 1.393 67 H HN 0.211 nan 8.280 nan 0.000 0.520 68 D N 0.425 120.977 120.400 0.252 0.000 2.097 68 D HA -0.125 4.514 4.640 -0.001 0.000 0.195 68 D C 2.163 178.391 176.300 -0.120 0.000 0.989 68 D CA 0.844 54.865 54.000 0.035 0.000 0.827 68 D CB -0.330 40.509 40.800 0.065 0.000 0.966 68 D HN 0.306 nan 8.370 nan 0.000 0.456 69 L N -0.341 120.878 121.223 -0.006 0.000 2.131 69 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 69 L C 2.318 179.201 176.870 0.022 0.000 1.092 69 L CA 0.500 55.328 54.840 -0.019 0.000 0.759 69 L CB -0.354 41.745 42.059 0.067 0.000 0.903 69 L HN -0.030 nan 8.230 nan 0.000 0.435 70 F N 1.429 121.345 119.950 -0.056 0.000 2.102 70 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 70 F C 2.211 177.989 175.800 -0.035 0.000 1.105 70 F CA 1.763 59.739 58.000 -0.039 0.000 1.239 70 F CB -0.156 38.826 39.000 -0.030 0.000 0.991 70 F HN 0.117 nan 8.300 nan 0.000 0.474 71 D N 0.412 120.850 120.400 0.063 0.000 2.144 71 D HA -0.184 4.456 4.640 -0.001 0.000 0.200 71 D C 2.424 178.627 176.300 -0.162 0.000 0.978 71 D CA 1.217 55.191 54.000 -0.044 0.000 0.833 71 D CB -0.711 40.077 40.800 -0.021 0.000 0.961 71 D HN 0.376 nan 8.370 nan 0.000 0.470 72 L N 0.753 121.847 121.223 -0.216 0.000 2.017 72 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 72 L C 2.300 179.072 176.870 -0.164 0.000 1.073 72 L CA 1.895 56.597 54.840 -0.230 0.000 0.745 72 L CB -0.564 41.331 42.059 -0.272 0.000 0.894 72 L HN 0.069 nan 8.230 nan 0.000 0.432 73 G N -1.112 107.591 108.800 -0.161 0.000 2.418 73 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 73 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 73 G C 1.456 176.254 174.900 -0.171 0.000 1.158 73 G CA 0.607 45.615 45.100 -0.153 0.000 0.771 73 G HN 0.568 nan 8.290 nan 0.000 0.545 74 G N 0.222 108.883 108.800 -0.231 0.000 2.432 74 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.219 74 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.219 74 G C 1.528 176.426 174.900 -0.004 0.000 1.135 74 G CA 1.149 46.153 45.100 -0.159 0.000 0.767 74 G HN 0.551 nan 8.290 nan 0.000 0.550 75 E N -0.013 120.155 120.200 -0.052 0.000 2.112 75 E HA 0.017 4.366 4.350 -0.001 0.000 0.190 75 E C 2.450 179.015 176.600 -0.058 0.000 0.979 75 E CA 0.171 56.520 56.400 -0.084 0.000 0.814 75 E CB -0.160 29.415 29.700 -0.208 0.000 0.762 75 E HN 0.435 nan 8.360 nan 0.000 0.460 76 L N 0.697 121.880 121.223 -0.066 0.000 2.131 76 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 76 L C 2.822 179.674 176.870 -0.030 0.000 1.092 76 L CA 0.832 55.644 54.840 -0.047 0.000 0.759 76 L CB -0.540 41.490 42.059 -0.048 0.000 0.903 76 L HN 0.423 nan 8.230 nan 0.000 0.435 77 C N 0.544 119.825 119.300 -0.031 0.000 3.083 77 C HA 0.028 4.487 4.460 -0.001 0.000 0.291 77 C C 1.611 176.600 174.990 -0.003 0.000 1.277 77 C CA -0.411 58.593 59.018 -0.023 0.000 1.748 77 C CB -0.480 27.235 27.740 -0.042 0.000 2.149 77 C HN 0.189 nan 8.230 nan 0.000 0.480 78 I N 3.892 124.473 120.570 0.019 0.000 2.587 78 I HA 0.164 4.334 4.170 -0.001 0.000 0.284 78 I C -1.838 174.314 176.117 0.058 0.000 1.134 78 I CA -0.893 60.429 61.300 0.036 0.000 1.410 78 I CB 0.244 38.267 38.000 0.040 0.000 1.392 78 I HN 0.432 nan 8.210 nan 0.000 0.545 79 P HA 0.137 nan 4.420 nan 0.000 0.280 79 P C 0.635 177.961 177.300 0.044 0.000 1.244 79 P CA 0.163 63.279 63.100 0.027 0.000 0.784 79 P CB 1.471 33.178 31.700 0.013 0.000 0.913 80 G N 1.602 110.425 108.800 0.038 0.000 2.176 80 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.253 80 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.253 80 G C 0.010 174.960 174.900 0.084 0.000 0.979 80 G CA 0.460 45.586 45.100 0.044 0.000 0.641 80 G HN 0.912 nan 8.290 nan 0.000 0.530 81 H N 0.445 119.505 119.070 -0.016 0.000 2.539 81 H HA 0.777 5.332 4.556 -0.002 0.000 0.332 81 H C -0.114 175.201 175.328 -0.023 0.000 1.031 81 H CA 0.205 56.242 56.048 -0.017 0.000 1.206 81 H CB 1.206 30.954 29.762 -0.023 0.000 1.446 81 H HN 0.661 nan 8.280 nan 0.000 0.496 82 A N 3.564 126.092 122.820 -0.488 0.000 2.331 82 A HA 0.700 5.019 4.320 -0.001 0.000 0.320 82 A C 0.169 177.455 177.584 -0.497 0.000 1.138 82 A CA -0.069 51.713 52.037 -0.426 0.000 0.790 82 A CB 0.967 19.863 19.000 -0.172 0.000 1.206 82 A HN 0.971 nan 8.150 nan 0.000 0.470 83 A N 2.340 124.918 122.820 -0.403 0.000 2.226 83 A HA 0.430 4.749 4.320 -0.001 0.000 0.207 83 A C 0.304 177.796 177.584 -0.153 0.000 1.293 83 A CA 0.290 52.197 52.037 -0.217 0.000 0.968 83 A CB 0.218 19.112 19.000 -0.177 0.000 1.044 83 A HN 0.590 nan 8.150 nan 0.000 0.493 84 I N 2.727 123.164 120.570 -0.222 0.000 2.325 84 I HA 0.324 4.493 4.170 -0.001 0.000 0.291 84 I C 0.680 176.823 176.117 0.043 0.000 1.019 84 I CA 0.416 61.563 61.300 -0.255 0.000 1.302 84 I CB 0.338 38.170 38.000 -0.281 0.000 1.401 84 I HN 0.374 nan 8.210 nan 0.000 0.485 85 T N 0.910 115.668 114.554 0.340 0.000 2.807 85 T HA 0.371 4.721 4.350 -0.001 0.000 0.277 85 T C 0.756 175.566 174.700 0.183 0.000 1.006 85 T CA -0.601 61.624 62.100 0.209 0.000 1.006 85 T CB 1.816 70.776 68.868 0.154 0.000 1.274 85 T HN 0.387 nan 8.240 nan 0.000 0.569 86 D N 0.412 120.865 120.400 0.089 0.000 2.149 86 D HA -0.043 4.596 4.640 -0.001 0.000 0.198 86 D C 2.299 178.620 176.300 0.036 0.000 0.990 86 D CA 1.737 55.772 54.000 0.058 0.000 0.839 86 D CB -0.715 40.099 40.800 0.024 0.000 0.948 86 D HN 0.718 nan 8.370 nan 0.000 0.460 87 A N 0.681 123.493 122.820 -0.014 0.000 1.940 87 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 87 A C 1.923 179.442 177.584 -0.108 0.000 1.176 87 A CA 1.375 53.350 52.037 -0.104 0.000 0.631 87 A CB -0.745 18.144 19.000 -0.185 0.000 0.814 87 A HN 0.352 nan 8.150 nan 0.000 0.446 88 H N -0.180 118.920 119.070 0.050 0.000 2.357 88 H HA -0.037 4.519 4.556 0.000 0.000 0.301 88 H C 2.074 177.492 175.328 0.150 0.000 1.082 88 H CA 1.694 57.825 56.048 0.138 0.000 1.342 88 H CB -0.286 29.594 29.762 0.198 0.000 1.389 88 H HN 0.448 nan 8.280 nan 0.000 0.511 89 L N 0.151 121.516 121.223 0.237 0.000 2.093 89 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 89 L C 2.934 179.816 176.870 0.020 0.000 1.085 89 L CA 0.804 55.717 54.840 0.122 0.000 0.755 89 L CB -0.530 41.590 42.059 0.102 0.000 0.904 89 L HN 0.178 nan 8.230 nan 0.000 0.435 90 A N 0.324 123.137 122.820 -0.013 0.000 1.933 90 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 90 A C 2.459 179.951 177.584 -0.153 0.000 1.175 90 A CA 1.716 53.711 52.037 -0.070 0.000 0.628 90 A CB -0.537 18.417 19.000 -0.077 0.000 0.814 90 A HN 0.337 nan 8.150 nan 0.000 0.444 91 R N -0.393 119.978 120.500 -0.216 0.000 2.075 91 R HA -0.011 4.328 4.340 -0.001 0.000 0.232 91 R C 1.949 177.933 176.300 -0.527 0.000 1.126 91 R CA 1.306 57.110 56.100 -0.494 0.000 0.963 91 R CB -0.345 29.621 30.300 -0.557 0.000 0.858 91 R HN 0.527 nan 8.270 nan 0.000 0.435 92 L N 0.487 121.611 121.223 -0.166 0.000 2.027 92 L HA -0.191 4.149 4.340 -0.001 0.000 0.206 92 L C 1.872 178.781 176.870 0.063 0.000 1.074 92 L CA 1.268 56.146 54.840 0.063 0.000 0.745 92 L CB -0.556 41.496 42.059 -0.011 0.000 0.898 92 L HN 0.233 nan 8.230 nan 0.000 0.433 93 D N 0.265 120.660 120.400 -0.007 0.000 2.149 93 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 93 D C 2.077 178.389 176.300 0.020 0.000 0.990 93 D CA 1.547 55.556 54.000 0.015 0.000 0.839 93 D CB -0.359 40.435 40.800 -0.009 0.000 0.948 93 D HN 0.364 nan 8.370 nan 0.000 0.460 94 G N 0.169 108.927 108.800 -0.071 0.000 2.421 94 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 94 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 94 G C 1.377 176.314 174.900 0.061 0.000 1.171 94 G CA 0.398 45.445 45.100 -0.087 0.000 0.775 94 G HN 0.213 nan 8.290 nan 0.000 0.543 95 W N 0.753 122.112 121.300 0.098 0.000 2.363 95 W HA 0.118 4.777 4.660 -0.002 0.000 0.296 95 W C 2.521 179.200 176.519 0.268 0.000 1.212 95 W CA 0.255 57.721 57.345 0.202 0.000 1.260 95 W CB -1.062 28.565 29.460 0.277 0.000 1.131 95 W HN 0.163 nan 8.180 nan 0.000 0.530 96 L N 0.154 121.613 121.223 0.394 0.000 1.994 96 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 96 L C 2.721 179.718 176.870 0.211 0.000 1.071 96 L CA 1.769 56.775 54.840 0.276 0.000 0.745 96 L CB -1.288 40.876 42.059 0.174 0.000 0.892 96 L HN -0.139 nan 8.230 nan 0.000 0.431 97 A N -0.665 122.249 122.820 0.156 0.000 1.883 97 A HA -0.331 3.988 4.320 -0.001 0.000 0.217 97 A C 2.104 179.752 177.584 0.107 0.000 1.186 97 A CA 2.213 54.313 52.037 0.105 0.000 0.624 97 A CB -0.920 18.122 19.000 0.071 0.000 0.822 97 A HN 0.576 nan 8.150 nan 0.000 0.444 98 H N -1.722 117.356 119.070 0.013 0.000 2.267 98 H HA -0.188 4.367 4.556 -0.001 0.000 0.297 98 H C 1.802 177.053 175.328 -0.129 0.000 1.080 98 H CA 2.395 58.382 56.048 -0.102 0.000 1.278 98 H CB -0.532 29.104 29.762 -0.211 0.000 1.365 98 H HN 0.504 nan 8.280 nan 0.000 0.489 99 Y N 0.296 120.549 120.300 -0.080 0.000 2.242 99 Y HA -0.105 4.445 4.550 -0.001 0.000 0.291 99 Y C 2.573 178.414 175.900 -0.098 0.000 1.137 99 Y CA 1.531 59.533 58.100 -0.164 0.000 1.181 99 Y CB -0.639 37.803 38.460 -0.029 0.000 0.989 99 Y HN 0.375 nan 8.280 nan 0.000 0.527 100 N N -0.779 117.989 118.700 0.114 0.000 2.244 100 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 100 N C 2.077 177.601 175.510 0.024 0.000 1.016 100 N CA 0.771 53.867 53.050 0.077 0.000 0.866 100 N CB -0.368 38.175 38.487 0.093 0.000 0.980 100 N HN 0.374 nan 8.380 nan 0.000 0.430 101 G N 0.030 108.823 108.800 -0.013 0.000 2.534 101 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.217 101 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.217 101 G C 1.237 176.107 174.900 -0.049 0.000 1.128 101 G CA 0.256 45.340 45.100 -0.026 0.000 0.784 101 G HN 0.340 nan 8.290 nan 0.000 0.542 102 Q N -0.770 118.979 119.800 -0.084 0.000 2.451 102 Q HA 0.295 4.635 4.340 -0.001 0.000 0.206 102 Q C 0.007 175.991 176.000 -0.026 0.000 0.947 102 Q CA 0.146 55.905 55.803 -0.075 0.000 0.937 102 Q CB 0.232 28.902 28.738 -0.113 0.000 1.025 102 Q HN 0.363 nan 8.270 nan 0.000 0.511 103 L N 1.174 122.391 121.223 -0.009 0.000 2.388 103 L HA 0.498 4.837 4.340 -0.001 0.000 0.264 103 L C -2.346 174.528 176.870 0.006 0.000 0.998 103 L CA -2.377 52.462 54.840 -0.001 0.000 0.817 103 L CB 1.820 43.880 42.059 0.001 0.000 1.338 103 L HN -0.114 nan 8.230 nan 0.000 0.414 104 P HA 0.265 nan 4.420 nan 0.000 0.275 104 P C -2.630 174.680 177.300 0.016 0.000 1.228 104 P CA -1.277 61.827 63.100 0.007 0.000 0.786 104 P CB -0.050 31.651 31.700 0.002 0.000 0.927 105 P HA 0.024 nan 4.420 nan 0.000 0.265 105 P C -0.124 177.193 177.300 0.027 0.000 1.187 105 P CA -0.077 63.041 63.100 0.029 0.000 0.766 105 P CB 0.162 31.873 31.700 0.019 0.000 0.820 106 L N 3.747 125.002 121.223 0.052 0.000 2.455 106 L HA 0.015 4.355 4.340 -0.001 0.000 0.272 106 L C 1.562 178.431 176.870 -0.001 0.000 1.174 106 L CA 0.617 55.486 54.840 0.050 0.000 0.869 106 L CB 0.061 42.197 42.059 0.129 0.000 1.130 106 L HN 0.450 nan 8.230 nan 0.000 0.474 107 E N 2.892 123.078 120.200 -0.023 0.000 2.201 107 E HA 0.086 4.435 4.350 -0.001 0.000 0.193 107 E C -0.301 176.227 176.600 -0.120 0.000 0.957 107 E CA 0.510 56.874 56.400 -0.060 0.000 0.858 107 E CB 0.116 29.793 29.700 -0.040 0.000 0.816 107 E HN 0.595 nan 8.360 nan 0.000 0.475 108 E N 0.269 120.412 120.200 -0.095 0.000 2.320 108 E HA 0.374 4.724 4.350 -0.001 0.000 0.264 108 E C -0.606 175.945 176.600 -0.080 0.000 0.923 108 E CA -1.094 55.225 56.400 -0.135 0.000 0.796 108 E CB 0.917 30.597 29.700 -0.034 0.000 1.262 108 E HN -0.041 nan 8.360 nan 0.000 0.428 109 F N 1.233 121.210 119.950 0.045 0.000 2.506 109 F HA 0.177 4.704 4.527 -0.001 0.000 0.351 109 F C 1.054 176.890 175.800 0.060 0.000 1.136 109 F CA -0.244 57.790 58.000 0.058 0.000 1.298 109 F CB 0.154 39.174 39.000 0.034 0.000 1.145 109 F HN 0.257 nan 8.300 nan 0.000 0.593 110 I N 0.909 121.661 120.570 0.302 0.000 2.846 110 I HA 0.649 4.818 4.170 -0.001 0.000 0.307 110 I C -1.439 174.738 176.117 0.101 0.000 1.053 110 I CA -1.040 60.360 61.300 0.167 0.000 1.050 110 I CB 2.069 40.151 38.000 0.136 0.000 1.239 110 I HN 0.301 nan 8.210 nan 0.000 0.439 111 L N 4.041 125.272 121.223 0.014 0.000 2.334 111 L HA 0.556 4.895 4.340 -0.001 0.000 0.275 111 L C -2.200 174.553 176.870 -0.195 0.000 1.036 111 L CA -1.888 52.916 54.840 -0.059 0.000 0.807 111 L CB 1.441 43.477 42.059 -0.039 0.000 1.231 111 L HN 0.459 nan 8.230 nan 0.000 0.438 112 P HA 0.243 nan 4.420 nan 0.000 0.270 112 P C -0.143 177.005 177.300 -0.254 0.000 1.242 112 P CA 0.377 63.081 63.100 -0.660 0.000 0.768 112 P CB 1.108 32.546 31.700 -0.437 0.000 0.820 113 G N 1.164 109.897 108.800 -0.110 0.000 2.352 113 G HA2 0.493 4.452 3.960 -0.001 0.000 0.283 113 G HA3 0.493 4.452 3.960 -0.001 0.000 0.283 113 G C -0.427 174.501 174.900 0.047 0.000 1.308 113 G CA 0.661 45.771 45.100 0.016 0.000 0.892 113 G HN 0.800 nan 8.290 nan 0.000 0.504 114 G N -0.936 107.877 108.800 0.022 0.000 2.456 114 G HA2 0.493 4.452 3.960 -0.001 0.000 0.204 114 G HA3 0.493 4.452 3.960 -0.001 0.000 0.204 114 G C 0.715 175.620 174.900 0.008 0.000 1.193 114 G CA 1.238 46.346 45.100 0.013 0.000 1.220 114 G HN 2.484 nan 8.290 nan 0.000 0.565 115 A N 0.234 123.054 122.820 0.001 0.000 2.406 115 A HA 0.627 4.946 4.320 -0.001 0.000 0.243 115 A C 1.618 179.200 177.584 -0.003 0.000 1.082 115 A CA 1.312 53.345 52.037 -0.006 0.000 0.786 115 A CB 0.324 19.314 19.000 -0.016 0.000 1.029 115 A HN 1.231 nan 8.150 nan 0.000 0.495 116 R N 1.087 121.584 120.500 -0.006 0.000 2.091 116 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 116 R C 2.010 178.304 176.300 -0.011 0.000 1.136 116 R CA 2.113 58.211 56.100 -0.004 0.000 0.959 116 R CB -0.744 29.552 30.300 -0.006 0.000 0.856 116 R HN 0.879 nan 8.270 nan 0.000 0.437 117 G N -0.227 108.559 108.800 -0.024 0.000 2.418 117 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.217 117 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.217 117 G C 1.498 176.364 174.900 -0.056 0.000 1.158 117 G CA 0.796 45.871 45.100 -0.042 0.000 0.771 117 G HN 0.502 nan 8.290 nan 0.000 0.545 118 A N 1.140 123.931 122.820 -0.047 0.000 1.898 118 A HA 0.311 4.630 4.320 -0.001 0.000 0.216 118 A C 2.821 180.415 177.584 0.017 0.000 1.181 118 A CA 2.182 54.185 52.037 -0.057 0.000 0.620 118 A CB -0.785 18.200 19.000 -0.025 0.000 0.819 118 A HN 0.771 nan 8.150 nan 0.000 0.442 119 A N -0.759 122.098 122.820 0.061 0.000 1.902 119 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 119 A C 1.989 179.619 177.584 0.077 0.000 1.181 119 A CA 1.665 53.766 52.037 0.106 0.000 0.623 119 A CB -0.487 18.546 19.000 0.055 0.000 0.818 119 A HN 0.386 nan 8.150 nan 0.000 0.443 120 L N -0.504 120.731 121.223 0.021 0.000 2.093 120 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 120 L C 2.907 179.769 176.870 -0.014 0.000 1.085 120 L CA 1.684 56.527 54.840 0.005 0.000 0.755 120 L CB -1.211 40.841 42.059 -0.013 0.000 0.904 120 L HN 0.411 nan 8.230 nan 0.000 0.435 121 A N -1.689 121.091 122.820 -0.066 0.000 1.933 121 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 121 A C 2.187 179.697 177.584 -0.124 0.000 1.175 121 A CA 1.349 53.306 52.037 -0.133 0.000 0.628 121 A CB -0.681 18.178 19.000 -0.235 0.000 0.814 121 A HN 0.484 nan 8.150 nan 0.000 0.444 122 H N -0.747 118.321 119.070 -0.003 0.000 2.389 122 H HA -0.054 4.501 4.556 -0.001 0.000 0.299 122 H C 2.309 177.656 175.328 0.031 0.000 1.081 122 H CA 1.680 57.746 56.048 0.031 0.000 1.345 122 H CB -0.297 29.484 29.762 0.030 0.000 1.393 122 H HN 0.293 nan 8.280 nan 0.000 0.520 123 V N 0.141 120.130 119.914 0.125 0.000 2.343 123 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 123 V C 2.816 178.943 176.094 0.055 0.000 1.051 123 V CA 1.489 63.834 62.300 0.076 0.000 1.036 123 V CB -0.674 31.178 31.823 0.048 0.000 0.654 123 V HN 0.479 nan 8.190 nan 0.000 0.451 124 C N -0.413 118.908 119.300 0.033 0.000 2.413 124 C HA -0.172 4.287 4.460 -0.001 0.000 0.276 124 C C 2.916 177.928 174.990 0.037 0.000 1.248 124 C CA 1.468 60.500 59.018 0.023 0.000 1.742 124 C CB -1.189 26.550 27.740 -0.002 0.000 2.017 124 C HN 0.570 nan 8.230 nan 0.000 0.481 125 R N 1.173 121.701 120.500 0.047 0.000 2.080 125 R HA -0.188 4.151 4.340 -0.001 0.000 0.236 125 R C 2.258 178.603 176.300 0.076 0.000 1.137 125 R CA 2.575 58.718 56.100 0.073 0.000 0.943 125 R CB -0.689 29.690 30.300 0.132 0.000 0.846 125 R HN 0.702 nan 8.270 nan 0.000 0.431 126 T N -1.957 112.647 114.554 0.084 0.000 2.867 126 T HA -0.042 4.308 4.350 -0.001 0.000 0.268 126 T C 1.936 176.663 174.700 0.044 0.000 1.057 126 T CA 1.285 63.422 62.100 0.062 0.000 1.136 126 T CB -0.315 68.589 68.868 0.060 0.000 0.874 126 T HN 0.091 nan 8.240 nan 0.000 0.466 127 V N 0.565 120.505 119.914 0.043 0.000 2.548 127 V HA -0.085 4.035 4.120 -0.001 0.000 0.249 127 V C 3.035 179.152 176.094 0.039 0.000 1.055 127 V CA 1.168 63.489 62.300 0.035 0.000 1.065 127 V CB -0.849 30.993 31.823 0.032 0.000 0.681 127 V HN 0.757 nan 8.190 nan 0.000 0.462 128 C N 0.379 119.706 119.300 0.045 0.000 2.446 128 C HA -0.089 4.370 4.460 -0.001 0.000 0.277 128 C C 3.023 178.040 174.990 0.045 0.000 1.275 128 C CA 0.726 59.776 59.018 0.052 0.000 1.727 128 C CB -1.011 26.762 27.740 0.056 0.000 2.010 128 C HN 0.453 nan 8.230 nan 0.000 0.486 129 R N 0.651 121.174 120.500 0.038 0.000 2.096 129 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 129 R C 2.348 178.663 176.300 0.025 0.000 1.127 129 R CA 1.406 57.523 56.100 0.029 0.000 0.968 129 R CB -0.910 29.404 30.300 0.023 0.000 0.861 129 R HN 0.656 nan 8.270 nan 0.000 0.440 130 R N 0.515 121.030 120.500 0.025 0.000 2.081 130 R HA -0.054 4.285 4.340 -0.001 0.000 0.235 130 R C 2.036 178.349 176.300 0.021 0.000 1.131 130 R CA 1.623 57.735 56.100 0.020 0.000 0.960 130 R CB -0.298 30.014 30.300 0.020 0.000 0.856 130 R HN 0.172 nan 8.270 nan 0.000 0.436 131 A N 0.563 123.400 122.820 0.028 0.000 1.969 131 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 131 A C 2.034 179.636 177.584 0.031 0.000 1.169 131 A CA 1.575 53.630 52.037 0.030 0.000 0.635 131 A CB -0.543 18.482 19.000 0.040 0.000 0.810 131 A HN 0.636 nan 8.150 nan 0.000 0.445 132 E N -0.119 120.101 120.200 0.034 0.000 2.072 132 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 132 E C 2.201 178.814 176.600 0.022 0.000 0.985 132 E CA 0.815 57.234 56.400 0.033 0.000 0.801 132 E CB -0.113 29.607 29.700 0.033 0.000 0.750 132 E HN 0.597 nan 8.360 nan 0.000 0.452 133 R N 0.350 120.860 120.500 0.017 0.000 2.091 133 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 133 R C 2.785 179.091 176.300 0.010 0.000 1.136 133 R CA 1.719 57.825 56.100 0.011 0.000 0.959 133 R CB -0.371 29.934 30.300 0.009 0.000 0.856 133 R HN 0.251 nan 8.270 nan 0.000 0.437 134 S N 0.640 116.346 115.700 0.010 0.000 2.406 134 S HA -0.056 4.413 4.470 -0.001 0.000 0.228 134 S C 2.052 176.656 174.600 0.007 0.000 1.020 134 S CA 0.713 58.918 58.200 0.007 0.000 0.965 134 S CB -0.331 62.873 63.200 0.006 0.000 0.798 134 S HN 0.202 nan 8.310 nan 0.000 0.488 135 I N 1.345 121.922 120.570 0.011 0.000 2.315 135 I HA -0.107 4.063 4.170 -0.001 0.000 0.248 135 I C 2.411 178.533 176.117 0.009 0.000 1.117 135 I CA 0.878 62.184 61.300 0.010 0.000 1.404 135 I CB -0.344 37.667 38.000 0.018 0.000 1.071 135 I HN 0.210 nan 8.210 nan 0.000 0.419 136 V N 0.934 120.854 119.914 0.011 0.000 2.427 136 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 136 V C 2.678 178.775 176.094 0.005 0.000 1.051 136 V CA 1.893 64.198 62.300 0.009 0.000 1.048 136 V CB -0.861 30.968 31.823 0.009 0.000 0.666 136 V HN 0.488 nan 8.190 nan 0.000 0.456 137 A N -0.096 122.727 122.820 0.004 0.000 1.902 137 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 137 A C 2.154 179.738 177.584 0.001 0.000 1.181 137 A CA 2.077 54.115 52.037 0.002 0.000 0.623 137 A CB -0.551 18.450 19.000 0.002 0.000 0.818 137 A HN 0.473 nan 8.150 nan 0.000 0.443 138 L N 0.075 121.298 121.223 0.000 0.000 2.083 138 L HA 0.007 4.346 4.340 -0.001 0.000 0.209 138 L C 2.264 179.133 176.870 -0.002 0.000 1.083 138 L CA 2.332 57.170 54.840 -0.002 0.000 0.752 138 L CB -0.919 41.137 42.059 -0.005 0.000 0.899 138 L HN 0.263 nan 8.230 nan 0.000 0.433 139 G N -1.410 107.389 108.800 -0.001 0.000 2.484 139 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.218 139 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.218 139 G C 1.500 176.400 174.900 0.000 0.000 1.130 139 G CA 0.543 45.642 45.100 -0.001 0.000 0.784 139 G HN 0.611 nan 8.290 nan 0.000 0.543 140 A N 0.817 123.637 122.820 0.001 0.000 2.016 140 A HA 0.192 4.512 4.320 -0.001 0.000 0.217 140 A C 2.332 179.916 177.584 -0.000 0.000 1.162 140 A CA 1.903 53.941 52.037 0.001 0.000 0.662 140 A CB -0.113 18.887 19.000 0.001 0.000 0.812 140 A HN 0.684 nan 8.150 nan 0.000 0.450 141 S N -1.876 113.823 115.700 -0.001 0.000 2.629 141 S HA 0.395 4.864 4.470 -0.001 0.000 0.236 141 S C -0.093 174.506 174.600 -0.002 0.000 1.010 141 S CA -0.131 58.068 58.200 -0.001 0.000 0.981 141 S CB 0.119 63.318 63.200 -0.001 0.000 0.919 141 S HN 0.498 nan 8.310 nan 0.000 0.514 142 E N 1.020 121.219 120.200 -0.002 0.000 2.363 142 E HA 0.369 4.719 4.350 -0.001 0.000 0.281 142 E C -3.231 173.367 176.600 -0.003 0.000 0.953 142 E CA -2.204 54.194 56.400 -0.003 0.000 0.778 142 E CB 1.696 31.394 29.700 -0.004 0.000 1.220 142 E HN -0.039 nan 8.360 nan 0.000 0.431 143 P HA 0.023 nan 4.420 nan 0.000 0.258 143 P C -1.262 176.034 177.300 -0.007 0.000 1.214 143 P CA 0.208 63.306 63.100 -0.004 0.000 0.872 143 P CB 0.024 31.722 31.700 -0.003 0.000 0.890 144 L N 3.649 124.868 121.223 -0.007 0.000 2.386 144 L HA 0.475 4.814 4.340 -0.001 0.000 0.271 144 L C -0.152 176.712 176.870 -0.010 0.000 0.993 144 L CA -0.830 54.004 54.840 -0.011 0.000 0.819 144 L CB 1.589 43.643 42.059 -0.009 0.000 1.294 144 L HN 0.140 nan 8.230 nan 0.000 0.414 145 N N 2.634 121.324 118.700 -0.017 0.000 2.453 145 N HA 0.121 4.861 4.740 -0.001 0.000 0.253 145 N C 0.543 176.050 175.510 -0.005 0.000 1.252 145 N CA 0.752 53.793 53.050 -0.014 0.000 0.917 145 N CB 1.892 40.362 38.487 -0.027 0.000 1.117 145 N HN 0.827 nan 8.380 nan 0.000 0.442 146 A N 2.791 125.614 122.820 0.004 0.000 2.169 146 A HA 0.168 4.487 4.320 -0.001 0.000 0.212 146 A C 1.997 179.597 177.584 0.027 0.000 1.153 146 A CA 1.036 53.082 52.037 0.014 0.000 0.756 146 A CB -0.490 18.519 19.000 0.016 0.000 0.813 146 A HN 0.771 nan 8.150 nan 0.000 0.471 147 A N 1.086 123.921 122.820 0.025 0.000 1.908 147 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 147 A C 0.182 177.808 177.584 0.070 0.000 1.181 147 A CA 1.847 53.914 52.037 0.050 0.000 0.627 147 A CB -1.525 17.495 19.000 0.034 0.000 0.818 147 A HN 0.434 nan 8.150 nan 0.000 0.445 148 P HA -0.227 nan 4.420 nan 0.000 0.214 148 P C 1.638 178.993 177.300 0.092 0.000 1.163 148 P CA 1.902 65.023 63.100 0.034 0.000 0.883 148 P CB -0.192 31.502 31.700 -0.011 0.000 0.788 149 R N -0.066 120.472 120.500 0.063 0.000 2.092 149 R HA -0.022 4.318 4.340 -0.001 0.000 0.231 149 R C 2.119 178.465 176.300 0.075 0.000 1.119 149 R CA 1.228 57.366 56.100 0.063 0.000 0.970 149 R CB -0.822 29.500 30.300 0.037 0.000 0.864 149 R HN 0.103 nan 8.270 nan 0.000 0.440 150 R N -0.372 120.176 120.500 0.079 0.000 2.115 150 R HA -0.143 4.197 4.340 -0.001 0.000 0.230 150 R C 2.043 178.395 176.300 0.088 0.000 1.111 150 R CA 1.617 57.759 56.100 0.070 0.000 0.976 150 R CB -0.498 29.841 30.300 0.066 0.000 0.870 150 R HN 0.292 nan 8.270 nan 0.000 0.445 151 Y N 1.445 121.764 120.300 0.031 0.000 2.163 151 Y HA -0.230 4.319 4.550 -0.001 0.000 0.288 151 Y C 2.193 178.126 175.900 0.055 0.000 1.136 151 Y CA 1.673 59.802 58.100 0.048 0.000 1.147 151 Y CB -0.081 38.397 38.460 0.029 0.000 0.987 151 Y HN -0.101 nan 8.280 nan 0.000 0.509 152 V N -1.194 118.835 119.914 0.192 0.000 2.809 152 V HA -0.185 3.934 4.120 -0.001 0.000 0.256 152 V C 1.904 178.014 176.094 0.027 0.000 1.080 152 V CA 2.003 64.371 62.300 0.114 0.000 1.102 152 V CB -1.131 30.777 31.823 0.141 0.000 0.705 152 V HN 0.584 nan 8.190 nan 0.000 0.475 153 N N 0.841 119.553 118.700 0.019 0.000 2.142 153 N HA -0.180 4.560 4.740 -0.001 0.000 0.186 153 N C 2.176 177.676 175.510 -0.016 0.000 1.023 153 N CA 1.469 54.523 53.050 0.006 0.000 0.852 153 N CB -0.030 38.464 38.487 0.012 0.000 0.998 153 N HN 0.482 nan 8.380 nan 0.000 0.424 154 R N 0.205 120.675 120.500 -0.050 0.000 2.090 154 R HA -0.061 4.278 4.340 -0.001 0.000 0.228 154 R C 2.223 178.482 176.300 -0.068 0.000 1.110 154 R CA 0.619 56.683 56.100 -0.060 0.000 0.973 154 R CB -0.316 29.927 30.300 -0.095 0.000 0.869 154 R HN 0.214 nan 8.270 nan 0.000 0.440 155 L N 0.781 121.920 121.223 -0.141 0.000 2.083 155 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 155 L C 1.865 178.732 176.870 -0.005 0.000 1.083 155 L CA 1.760 56.546 54.840 -0.089 0.000 0.752 155 L CB -0.436 41.567 42.059 -0.094 0.000 0.899 155 L HN 0.009 nan 8.230 nan 0.000 0.433 156 S N -0.257 115.447 115.700 0.007 0.000 2.359 156 S HA -0.190 4.280 4.470 -0.001 0.000 0.224 156 S C 1.596 176.229 174.600 0.054 0.000 1.035 156 S CA 1.505 59.724 58.200 0.032 0.000 1.018 156 S CB -0.469 62.744 63.200 0.022 0.000 0.876 156 S HN 0.550 nan 8.310 nan 0.000 0.448 157 D N 0.959 121.384 120.400 0.042 0.000 2.178 157 D HA -0.029 4.611 4.640 -0.001 0.000 0.202 157 D C 1.866 178.244 176.300 0.130 0.000 0.974 157 D CA 0.486 54.532 54.000 0.077 0.000 0.841 157 D CB -0.320 40.509 40.800 0.047 0.000 0.953 157 D HN 0.219 nan 8.370 nan 0.000 0.478 158 L N 0.617 121.890 121.223 0.083 0.000 2.093 158 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 158 L C 2.067 178.941 176.870 0.006 0.000 1.085 158 L CA 1.242 56.126 54.840 0.073 0.000 0.755 158 L CB -0.475 41.633 42.059 0.082 0.000 0.904 158 L HN -0.032 nan 8.230 nan 0.000 0.435 159 L N -1.754 119.473 121.223 0.006 0.000 2.201 159 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 159 L C 2.357 179.185 176.870 -0.069 0.000 1.105 159 L CA 1.005 55.813 54.840 -0.054 0.000 0.775 159 L CB -0.601 41.443 42.059 -0.026 0.000 0.913 159 L HN 0.302 nan 8.230 nan 0.000 0.440 160 F N 0.276 120.159 119.950 -0.112 0.000 2.113 160 F HA -0.178 4.348 4.527 -0.002 0.000 0.297 160 F C 2.228 177.961 175.800 -0.112 0.000 1.103 160 F CA 1.515 59.454 58.000 -0.102 0.000 1.248 160 F CB -0.263 38.745 39.000 0.014 0.000 0.999 160 F HN -0.258 nan 8.300 nan 0.000 0.475 161 V N 0.891 120.807 119.914 0.004 0.000 2.343 161 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 161 V C 2.512 178.472 176.094 -0.224 0.000 1.051 161 V CA 1.876 64.121 62.300 -0.092 0.000 1.036 161 V CB -0.794 31.065 31.823 0.060 0.000 0.654 161 V HN 0.384 nan 8.190 nan 0.000 0.451 162 L N 0.045 121.107 121.223 -0.268 0.000 2.131 162 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 162 L C 2.713 179.392 176.870 -0.318 0.000 1.092 162 L CA 1.325 55.947 54.840 -0.364 0.000 0.759 162 L CB -0.765 41.069 42.059 -0.376 0.000 0.903 162 L HN 0.379 nan 8.230 nan 0.000 0.435 163 A N 0.368 122.964 122.820 -0.372 0.000 1.902 163 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 163 A C 2.386 179.797 177.584 -0.288 0.000 1.181 163 A CA 1.407 53.199 52.037 -0.408 0.000 0.623 163 A CB -0.415 18.082 19.000 -0.838 0.000 0.818 163 A HN 0.328 nan 8.150 nan 0.000 0.443 164 R N -0.690 119.617 120.500 -0.322 0.000 2.081 164 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 164 R C 2.017 178.228 176.300 -0.147 0.000 1.131 164 R CA 1.427 57.394 56.100 -0.223 0.000 0.960 164 R CB -0.641 29.512 30.300 -0.245 0.000 0.856 164 R HN 0.390 nan 8.270 nan 0.000 0.436 165 V N 1.690 121.509 119.914 -0.159 0.000 2.343 165 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 165 V C 2.305 178.338 176.094 -0.101 0.000 1.051 165 V CA 1.626 63.859 62.300 -0.112 0.000 1.036 165 V CB -0.396 31.336 31.823 -0.152 0.000 0.654 165 V HN 0.287 nan 8.190 nan 0.000 0.451 166 L N -0.092 121.051 121.223 -0.133 0.000 2.141 166 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 166 L C 2.444 179.271 176.870 -0.071 0.000 1.094 166 L CA 1.175 55.954 54.840 -0.101 0.000 0.763 166 L CB -0.665 41.323 42.059 -0.119 0.000 0.908 166 L HN 0.377 nan 8.230 nan 0.000 0.437 167 N N 0.255 118.910 118.700 -0.074 0.000 2.142 167 N HA -0.182 4.558 4.740 -0.001 0.000 0.186 167 N C 1.933 177.420 175.510 -0.038 0.000 1.023 167 N CA 1.099 54.120 53.050 -0.047 0.000 0.852 167 N CB -0.161 38.300 38.487 -0.044 0.000 0.998 167 N HN 0.278 nan 8.380 nan 0.000 0.424 168 R N 0.874 121.348 120.500 -0.042 0.000 2.075 168 R HA -0.000 4.339 4.340 -0.001 0.000 0.232 168 R C 1.967 178.254 176.300 -0.022 0.000 1.126 168 R CA 1.344 57.427 56.100 -0.029 0.000 0.963 168 R CB -0.208 30.076 30.300 -0.027 0.000 0.858 168 R HN 0.128 nan 8.270 nan 0.000 0.435 169 A N 0.614 123.419 122.820 -0.026 0.000 1.978 169 A HA -0.082 4.237 4.320 -0.001 0.000 0.220 169 A C 2.160 179.734 177.584 -0.016 0.000 1.170 169 A CA 1.629 53.655 52.037 -0.018 0.000 0.636 169 A CB -0.533 18.454 19.000 -0.022 0.000 0.810 169 A HN 0.531 nan 8.150 nan 0.000 0.448 170 A N -2.080 120.727 122.820 -0.021 0.000 2.238 170 A HA 0.410 4.730 4.320 -0.001 0.000 0.208 170 A C 1.800 179.377 177.584 -0.012 0.000 1.177 170 A CA 1.207 53.234 52.037 -0.017 0.000 0.804 170 A CB -0.796 18.192 19.000 -0.019 0.000 0.823 170 A HN 1.857 nan 8.150 nan 0.000 0.482 171 G N -2.419 106.374 108.800 -0.012 0.000 2.175 171 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.244 171 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.244 171 G C 0.714 175.608 174.900 -0.010 0.000 0.982 171 G CA 0.343 45.438 45.100 -0.009 0.000 0.641 171 G HN 1.344 nan 8.290 nan 0.000 0.527 172 G N -0.717 108.075 108.800 -0.012 0.000 2.828 172 G HA2 0.975 4.934 3.960 -0.001 0.000 0.244 172 G HA3 0.975 4.934 3.960 -0.001 0.000 0.244 172 G C -0.044 174.848 174.900 -0.014 0.000 1.365 172 G CA 0.338 45.431 45.100 -0.011 0.000 1.041 172 G HN 1.554 nan 8.290 nan 0.000 0.560 173 A N -1.172 121.641 122.820 -0.012 0.000 2.486 173 A HA 0.693 5.013 4.320 -0.001 0.000 0.289 173 A C -0.975 176.602 177.584 -0.012 0.000 1.176 173 A CA -0.670 51.360 52.037 -0.013 0.000 0.757 173 A CB 1.142 20.138 19.000 -0.008 0.000 1.337 173 A HN 0.498 nan 8.150 nan 0.000 0.423 174 D N 0.427 120.819 120.400 -0.014 0.000 2.339 174 D HA 0.340 4.980 4.640 -0.001 0.000 0.245 174 D C -0.161 176.141 176.300 0.003 0.000 1.115 174 D CA 0.168 54.164 54.000 -0.008 0.000 0.917 174 D CB 1.307 42.097 40.800 -0.016 0.000 1.192 174 D HN 0.159 nan 8.370 nan 0.000 0.428 175 V N 2.990 122.906 119.914 0.003 0.000 2.455 175 V HA 0.116 4.236 4.120 -0.001 0.000 0.273 175 V C 0.848 176.953 176.094 0.019 0.000 1.045 175 V CA -0.249 62.053 62.300 0.004 0.000 0.976 175 V CB 0.213 32.030 31.823 -0.010 0.000 0.993 175 V HN 0.264 nan 8.190 nan 0.000 0.475 176 L N 0.000 121.240 121.223 0.028 0.000 2.949 176 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 176 L CA 0.000 54.871 54.840 0.051 0.000 0.813 176 L CB 0.000 42.085 42.059 0.044 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502