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 1n3s_1_G DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHSFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 S N 0.469 116.171 115.700 0.003 0.000 3.571 2 S HA 0.565 5.035 4.470 -0.000 0.000 0.175 2 S C 0.183 174.784 174.600 0.002 0.000 0.907 2 S CA -0.189 58.010 58.200 -0.001 0.000 1.087 2 S CB -0.063 63.129 63.200 -0.014 0.000 1.471 2 S HN 0.403 nan 8.310 nan 0.000 0.877 3 L N 0.047 121.264 121.223 -0.010 0.000 2.778 3 L HA 0.687 5.027 4.340 -0.000 0.000 0.246 3 L C -0.248 176.619 176.870 -0.005 0.000 1.820 3 L CA -0.557 54.279 54.840 -0.006 0.000 1.986 3 L CB 1.247 43.282 42.059 -0.040 0.000 2.298 3 L HN 0.487 nan 8.230 nan 0.000 0.580 4 S N -1.759 113.931 115.700 -0.018 0.000 2.627 4 S HA 0.347 4.817 4.470 -0.000 0.000 0.283 4 S C 0.140 174.715 174.600 -0.042 0.000 1.127 4 S CA -0.628 57.565 58.200 -0.012 0.000 0.863 4 S CB 2.084 65.296 63.200 0.021 0.000 1.121 4 S HN 0.445 nan 8.310 nan 0.000 0.479 5 K N 1.123 121.508 120.400 -0.025 0.000 1.985 5 K HA -0.069 4.251 4.320 -0.000 0.000 0.210 5 K C 1.524 178.095 176.600 -0.049 0.000 1.047 5 K CA 1.845 58.113 56.287 -0.032 0.000 0.932 5 K CB -0.236 32.257 32.500 -0.012 0.000 0.716 5 K HN 0.567 nan 8.250 nan 0.000 0.439 6 E N 0.482 120.666 120.200 -0.027 0.000 2.153 6 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 6 E C 1.781 178.246 176.600 -0.226 0.000 0.988 6 E CA 1.164 57.548 56.400 -0.026 0.000 0.811 6 E CB -0.109 29.651 29.700 0.099 0.000 0.746 6 E HN 0.348 nan 8.360 nan 0.000 0.466 7 A N 0.823 123.428 122.820 -0.360 0.000 1.930 7 A HA -0.024 4.295 4.320 -0.000 0.000 0.217 7 A C 2.314 179.681 177.584 -0.362 0.000 1.175 7 A CA 1.580 53.182 52.037 -0.726 0.000 0.627 7 A CB -0.619 18.165 19.000 -0.360 0.000 0.815 7 A HN 0.292 nan 8.150 nan 0.000 0.443 8 A N 0.125 122.815 122.820 -0.217 0.000 1.872 8 A HA 0.028 4.348 4.320 -0.000 0.000 0.214 8 A C 2.128 179.655 177.584 -0.095 0.000 1.187 8 A CA 1.360 53.304 52.037 -0.156 0.000 0.614 8 A CB -0.647 18.283 19.000 -0.118 0.000 0.826 8 A HN 0.483 nan 8.150 nan 0.000 0.442 9 L N -0.570 120.603 121.223 -0.084 0.000 2.012 9 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 9 L C 2.428 179.285 176.870 -0.022 0.000 1.073 9 L CA 1.156 55.971 54.840 -0.041 0.000 0.748 9 L CB -0.979 41.066 42.059 -0.024 0.000 0.891 9 L HN 0.193 nan 8.230 nan 0.000 0.431 10 V N -0.482 119.411 119.914 -0.036 0.000 2.358 10 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 10 V C 2.523 178.664 176.094 0.078 0.000 1.047 10 V CA 2.070 64.401 62.300 0.052 0.000 1.035 10 V CB -0.659 31.218 31.823 0.090 0.000 0.658 10 V HN 0.490 nan 8.190 nan 0.000 0.452 11 H N 0.511 119.523 119.070 -0.096 0.000 2.321 11 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 11 H C 2.326 177.580 175.328 -0.124 0.000 1.087 11 H CA 2.241 58.157 56.048 -0.219 0.000 1.319 11 H CB 0.113 29.527 29.762 -0.580 0.000 1.379 11 H HN 0.526 nan 8.280 nan 0.000 0.501 12 E N -0.321 119.882 120.200 0.006 0.000 2.106 12 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 12 E C 2.343 178.924 176.600 -0.033 0.000 0.984 12 E CA 0.632 57.027 56.400 -0.008 0.000 0.806 12 E CB -0.072 29.627 29.700 -0.003 0.000 0.750 12 E HN 0.596 nan 8.360 nan 0.000 0.458 13 A N 1.188 123.994 122.820 -0.024 0.000 1.930 13 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 13 A C 2.170 179.733 177.584 -0.035 0.000 1.175 13 A CA 0.932 52.958 52.037 -0.020 0.000 0.627 13 A CB -0.457 18.541 19.000 -0.002 0.000 0.815 13 A HN 0.108 nan 8.150 nan 0.000 0.443 14 L N -0.786 120.408 121.223 -0.049 0.000 2.072 14 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 14 L C 2.454 179.271 176.870 -0.088 0.000 1.079 14 L CA 0.710 55.511 54.840 -0.065 0.000 0.752 14 L CB -0.506 41.530 42.059 -0.039 0.000 0.906 14 L HN 0.210 nan 8.230 nan 0.000 0.436 15 V N 0.352 120.187 119.914 -0.132 0.000 2.407 15 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 15 V C 2.696 178.757 176.094 -0.056 0.000 1.055 15 V CA 1.713 63.949 62.300 -0.107 0.000 1.049 15 V CB -0.778 30.977 31.823 -0.113 0.000 0.662 15 V HN 0.471 nan 8.190 nan 0.000 0.455 16 A N -0.343 122.449 122.820 -0.046 0.000 2.121 16 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 16 A C 2.228 179.796 177.584 -0.028 0.000 1.154 16 A CA 1.462 53.481 52.037 -0.030 0.000 0.679 16 A CB -0.328 18.658 19.000 -0.024 0.000 0.795 16 A HN 0.531 nan 8.150 nan 0.000 0.458 17 R N -2.058 118.421 120.500 -0.034 0.000 2.437 17 R HA 0.302 4.642 4.340 -0.000 0.000 0.257 17 R C 0.993 177.275 176.300 -0.030 0.000 0.927 17 R CA 0.643 56.725 56.100 -0.030 0.000 1.078 17 R CB 0.452 30.732 30.300 -0.033 0.000 1.161 17 R HN 0.574 nan 8.270 nan 0.000 0.529 18 G N 1.028 109.808 108.800 -0.033 0.000 2.176 18 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 18 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 18 G C 0.384 175.266 174.900 -0.029 0.000 1.024 18 G CA 0.169 45.252 45.100 -0.028 0.000 0.755 18 G HN 0.305 nan 8.290 nan 0.000 0.507 19 L N -1.297 119.903 121.223 -0.038 0.000 2.640 19 L HA 0.457 4.796 4.340 -0.000 0.000 0.230 19 L C 1.017 177.877 176.870 -0.018 0.000 1.123 19 L CA 0.232 55.051 54.840 -0.035 0.000 0.900 19 L CB 0.267 42.291 42.059 -0.059 0.000 1.146 19 L HN 0.193 nan 8.230 nan 0.000 0.484 20 E N -0.661 119.517 120.200 -0.036 0.000 2.446 20 E HA 0.350 4.700 4.350 -0.000 0.000 0.276 20 E C -1.032 175.540 176.600 -0.047 0.000 0.969 20 E CA -0.392 55.987 56.400 -0.034 0.000 0.800 20 E CB 2.353 31.979 29.700 -0.123 0.000 1.341 20 E HN -0.262 nan 8.360 nan 0.000 0.460 21 T N 2.961 117.508 114.554 -0.012 0.000 2.832 21 T HA 0.357 4.707 4.350 -0.000 0.000 0.296 21 T C -2.287 172.431 174.700 0.030 0.000 0.968 21 T CA -1.002 61.107 62.100 0.015 0.000 1.107 21 T CB 0.837 69.734 68.868 0.048 0.000 0.916 21 T HN 0.083 nan 8.240 nan 0.000 0.517 22 P HA 0.169 nan 4.420 nan 0.000 0.269 22 P C -0.362 176.989 177.300 0.084 0.000 1.215 22 P CA -0.712 62.419 63.100 0.051 0.000 0.780 22 P CB 0.436 32.147 31.700 0.017 0.000 0.898 23 L N 3.249 124.526 121.223 0.091 0.000 2.453 23 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 23 L C 0.874 177.740 176.870 -0.007 0.000 1.182 23 L CA 0.854 55.700 54.840 0.010 0.000 0.858 23 L CB -0.346 41.674 42.059 -0.066 0.000 1.120 23 L HN 0.332 nan 8.230 nan 0.000 0.474 24 R N 2.869 123.358 120.500 -0.018 0.000 2.888 24 R HA 0.564 4.904 4.340 -0.000 0.000 0.266 24 R C -2.301 173.985 176.300 -0.023 0.000 1.020 24 R CA -1.838 54.252 56.100 -0.016 0.000 0.963 24 R CB 1.438 31.731 30.300 -0.011 0.000 1.197 24 R HN 0.436 nan 8.270 nan 0.000 0.481 25 P HA 0.078 nan 4.420 nan 0.000 0.264 25 P C -2.046 175.243 177.300 -0.018 0.000 1.183 25 P CA -0.644 62.447 63.100 -0.016 0.000 0.763 25 P CB 0.308 32.003 31.700 -0.009 0.000 0.807 26 P HA -0.320 nan 4.420 nan 0.000 0.224 26 P C 0.871 178.161 177.300 -0.016 0.000 1.156 26 P CA 1.324 64.418 63.100 -0.010 0.000 0.839 26 P CB -0.146 31.557 31.700 0.005 0.000 0.758 27 V N -3.402 116.495 119.914 -0.028 0.000 0.676 27 V HA -0.365 3.755 4.120 -0.000 0.000 0.092 27 V C 0.503 176.586 176.094 -0.018 0.000 1.006 27 V CA 2.482 64.732 62.300 -0.083 0.000 3.145 27 V CB -1.953 29.760 31.823 -0.182 0.000 0.316 27 V HN 0.749 nan 8.190 nan 0.000 0.284 28 H N -1.656 117.421 119.070 0.013 0.000 2.898 28 H HA 0.529 5.085 4.556 -0.000 0.000 0.259 28 H C -1.209 174.130 175.328 0.018 0.000 1.324 28 H CA -0.190 55.866 56.048 0.014 0.000 1.474 28 H CB 0.226 29.996 29.762 0.014 0.000 1.873 28 H HN 0.442 nan 8.280 nan 0.000 0.482 29 E N 2.439 122.778 120.200 0.233 0.000 2.026 29 E HA 0.188 4.538 4.350 -0.000 0.000 0.253 29 E C -0.046 176.683 176.600 0.215 0.000 1.056 29 E CA -0.688 55.808 56.400 0.161 0.000 0.927 29 E CB 0.440 30.193 29.700 0.090 0.000 1.172 29 E HN 0.565 nan 8.360 nan 0.000 0.445 30 M N 1.467 121.251 119.600 0.306 0.000 2.252 30 M HA -0.009 4.471 4.480 -0.000 0.000 0.329 30 M C -0.059 176.318 176.300 0.128 0.000 1.101 30 M CA 0.206 55.655 55.300 0.249 0.000 1.117 30 M CB 0.511 33.278 32.600 0.279 0.000 1.563 30 M HN 0.068 nan 8.290 nan 0.000 0.445 31 D N 2.618 123.073 120.400 0.092 0.000 2.434 31 D HA 0.024 4.664 4.640 -0.000 0.000 0.252 31 D C 0.793 177.136 176.300 0.072 0.000 1.185 31 D CA 0.457 54.498 54.000 0.067 0.000 0.886 31 D CB 0.549 41.378 40.800 0.048 0.000 1.148 31 D HN 0.857 nan 8.370 nan 0.000 0.483 32 N N 3.115 121.855 118.700 0.067 0.000 2.094 32 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 32 N C 0.999 176.551 175.510 0.070 0.000 1.023 32 N CA 1.542 54.633 53.050 0.068 0.000 0.857 32 N CB 0.152 38.674 38.487 0.059 0.000 1.013 32 N HN 0.543 nan 8.380 nan 0.000 0.426 33 E N -1.623 118.614 120.200 0.063 0.000 2.358 33 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 33 E C 1.299 177.937 176.600 0.064 0.000 1.010 33 E CA 0.996 57.434 56.400 0.065 0.000 0.856 33 E CB 0.135 29.866 29.700 0.051 0.000 0.795 33 E HN 0.424 nan 8.360 nan 0.000 0.504 34 T N 0.323 114.914 114.554 0.062 0.000 2.937 34 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 34 T C 1.743 176.489 174.700 0.077 0.000 1.051 34 T CA 0.395 62.531 62.100 0.060 0.000 1.141 34 T CB 0.044 68.945 68.868 0.055 0.000 0.879 34 T HN 0.068 nan 8.240 nan 0.000 0.459 35 R N 1.084 121.638 120.500 0.090 0.000 2.096 35 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 35 R C 2.485 178.857 176.300 0.120 0.000 1.127 35 R CA 1.131 57.296 56.100 0.108 0.000 0.968 35 R CB -0.101 30.265 30.300 0.109 0.000 0.861 35 R HN 0.333 nan 8.270 nan 0.000 0.440 36 K N 0.144 120.611 120.400 0.111 0.000 2.025 36 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 36 K C 2.248 178.924 176.600 0.126 0.000 1.049 36 K CA 1.837 58.197 56.287 0.122 0.000 0.933 36 K CB -0.047 32.529 32.500 0.126 0.000 0.714 36 K HN 0.171 nan 8.250 nan 0.000 0.438 37 S N 0.874 116.632 115.700 0.097 0.000 2.402 37 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 37 S C 1.987 176.616 174.600 0.048 0.000 1.021 37 S CA 0.791 59.029 58.200 0.063 0.000 0.974 37 S CB -0.400 62.819 63.200 0.031 0.000 0.800 37 S HN 0.174 nan 8.310 nan 0.000 0.484 38 L N 0.440 121.702 121.223 0.065 0.000 2.095 38 L HA 0.148 4.488 4.340 -0.000 0.000 0.204 38 L C 2.554 179.498 176.870 0.122 0.000 1.080 38 L CA 0.962 55.836 54.840 0.057 0.000 0.759 38 L CB -0.442 41.676 42.059 0.097 0.000 0.914 38 L HN 0.286 nan 8.230 nan 0.000 0.439 39 I N -0.147 120.531 120.570 0.180 0.000 2.315 39 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 39 I C 2.768 178.995 176.117 0.184 0.000 1.117 39 I CA 1.040 62.483 61.300 0.238 0.000 1.404 39 I CB -0.384 37.765 38.000 0.247 0.000 1.071 39 I HN 0.178 nan 8.210 nan 0.000 0.419 40 A N 0.896 123.792 122.820 0.125 0.000 1.902 40 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 40 A C 2.430 180.050 177.584 0.060 0.000 1.181 40 A CA 1.876 53.969 52.037 0.094 0.000 0.623 40 A CB -1.385 17.679 19.000 0.106 0.000 0.818 40 A HN 0.454 nan 8.150 nan 0.000 0.443 41 G N -1.740 107.070 108.800 0.018 0.000 2.422 41 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 41 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 41 G C 1.528 176.388 174.900 -0.067 0.000 1.146 41 G CA 1.042 46.108 45.100 -0.057 0.000 0.769 41 G HN 0.644 nan 8.290 nan 0.000 0.547 42 H N -0.500 118.602 119.070 0.054 0.000 2.428 42 H HA 0.122 4.678 4.556 -0.000 0.000 0.296 42 H C 2.575 177.936 175.328 0.055 0.000 1.062 42 H CA 0.838 56.918 56.048 0.054 0.000 1.350 42 H CB 0.089 29.890 29.762 0.065 0.000 1.403 42 H HN 0.192 nan 8.280 nan 0.000 0.533 43 M N -0.066 119.638 119.600 0.173 0.000 2.254 43 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 43 M C 2.078 178.422 176.300 0.073 0.000 1.066 43 M CA 0.865 56.233 55.300 0.115 0.000 1.123 43 M CB -0.898 31.755 32.600 0.088 0.000 1.388 43 M HN 0.085 nan 8.290 nan 0.000 0.425 44 T N 0.511 115.100 114.554 0.057 0.000 2.821 44 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 44 T C 1.693 176.414 174.700 0.035 0.000 1.046 44 T CA 1.077 63.197 62.100 0.033 0.000 1.139 44 T CB 0.016 68.893 68.868 0.015 0.000 0.871 44 T HN 0.304 nan 8.240 nan 0.000 0.454 45 E N 0.822 121.051 120.200 0.048 0.000 2.107 45 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 45 E C 2.233 178.866 176.600 0.056 0.000 0.982 45 E CA 0.528 56.959 56.400 0.052 0.000 0.809 45 E CB -0.312 29.431 29.700 0.071 0.000 0.756 45 E HN 0.508 nan 8.360 nan 0.000 0.459 46 I N 0.701 121.312 120.570 0.068 0.000 2.226 46 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 46 I C 2.491 178.632 176.117 0.040 0.000 1.100 46 I CA 1.051 62.385 61.300 0.056 0.000 1.374 46 I CB -0.191 37.849 38.000 0.067 0.000 1.057 46 I HN 0.058 nan 8.210 nan 0.000 0.413 47 M N -0.537 119.086 119.600 0.037 0.000 2.319 47 M HA -0.198 4.282 4.480 -0.000 0.000 0.265 47 M C 2.194 178.507 176.300 0.021 0.000 1.068 47 M CA 1.551 56.867 55.300 0.026 0.000 1.118 47 M CB -0.245 32.369 32.600 0.022 0.000 1.395 47 M HN 0.242 nan 8.290 nan 0.000 0.435 48 Q N 0.267 120.081 119.800 0.023 0.000 2.172 48 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 48 Q C 1.620 177.631 176.000 0.018 0.000 0.964 48 Q CA 0.916 56.730 55.803 0.018 0.000 0.855 48 Q CB 0.045 28.793 28.738 0.017 0.000 0.918 48 Q HN 0.522 nan 8.270 nan 0.000 0.444 49 L N 0.205 121.441 121.223 0.022 0.000 2.599 49 L HA 0.031 4.371 4.340 -0.000 0.000 0.230 49 L C 1.210 178.090 176.870 0.018 0.000 1.141 49 L CA 0.245 55.096 54.840 0.020 0.000 0.877 49 L CB 0.180 42.253 42.059 0.023 0.000 1.009 49 L HN 0.186 nan 8.230 nan 0.000 0.447 50 L N -0.602 120.631 121.223 0.017 0.000 2.808 50 L HA 0.234 4.574 4.340 -0.000 0.000 0.246 50 L C 0.227 177.105 176.870 0.013 0.000 1.153 50 L CA -0.155 54.694 54.840 0.016 0.000 0.956 50 L CB 0.143 42.213 42.059 0.018 0.000 1.270 50 L HN 0.283 nan 8.230 nan 0.000 0.528 51 N N 1.035 119.742 118.700 0.012 0.000 2.754 51 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 51 N C -0.511 175.004 175.510 0.008 0.000 1.093 51 N CA 0.807 53.863 53.050 0.010 0.000 0.699 51 N CB -1.444 37.048 38.487 0.008 0.000 1.016 51 N HN 0.300 nan 8.380 nan 0.000 0.552 52 L N 0.416 121.644 121.223 0.009 0.000 2.295 52 L HA 0.286 4.626 4.340 -0.000 0.000 0.285 52 L C 0.960 177.833 176.870 0.006 0.000 1.035 52 L CA -0.601 54.243 54.840 0.007 0.000 0.806 52 L CB 1.386 43.450 42.059 0.008 0.000 1.214 52 L HN 0.001 nan 8.230 nan 0.000 0.426 53 D N 3.947 124.350 120.400 0.004 0.000 2.342 53 D HA 0.057 4.697 4.640 -0.000 0.000 0.260 53 D C 0.698 176.999 176.300 0.002 0.000 1.278 53 D CA -0.005 53.997 54.000 0.003 0.000 0.910 53 D CB 1.030 41.832 40.800 0.002 0.000 1.079 53 D HN 0.520 nan 8.370 nan 0.000 0.496 54 L N 3.366 124.591 121.223 0.003 0.000 2.591 54 L HA 0.043 4.383 4.340 -0.000 0.000 0.228 54 L C 2.241 179.111 176.870 0.000 0.000 1.133 54 L CA 0.055 54.896 54.840 0.002 0.000 0.880 54 L CB 0.045 42.107 42.059 0.003 0.000 1.033 54 L HN 0.405 nan 8.230 nan 0.000 0.450 55 A N -0.962 121.858 122.820 -0.000 0.000 2.169 55 A HA -0.092 4.228 4.320 -0.000 0.000 0.212 55 A C 0.673 178.256 177.584 -0.002 0.000 1.153 55 A CA 0.086 52.122 52.037 -0.002 0.000 0.756 55 A CB -0.355 18.644 19.000 -0.002 0.000 0.813 55 A HN 0.318 nan 8.150 nan 0.000 0.471 56 D N 0.867 121.266 120.400 -0.001 0.000 2.383 56 D HA 0.102 4.742 4.640 -0.000 0.000 0.252 56 D C 0.800 177.099 176.300 -0.002 0.000 1.166 56 D CA 0.132 54.131 54.000 -0.002 0.000 0.879 56 D CB 0.678 41.478 40.800 -0.001 0.000 1.164 56 D HN 0.378 nan 8.370 nan 0.000 0.462 57 D N 1.772 122.170 120.400 -0.003 0.000 2.411 57 D HA -0.158 4.482 4.640 -0.000 0.000 0.226 57 D C 0.972 177.270 176.300 -0.003 0.000 0.988 57 D CA 0.349 54.347 54.000 -0.003 0.000 0.938 57 D CB 0.281 41.079 40.800 -0.003 0.000 0.883 57 D HN 0.205 nan 8.370 nan 0.000 0.525 58 S N -0.497 115.201 115.700 -0.003 0.000 2.566 58 S HA 0.155 4.625 4.470 -0.000 0.000 0.234 58 S C 1.810 176.408 174.600 -0.005 0.000 1.075 58 S CA -0.437 57.760 58.200 -0.005 0.000 0.926 58 S CB 0.057 63.253 63.200 -0.007 0.000 0.811 58 S HN 0.146 nan 8.310 nan 0.000 0.518 59 L N 1.432 122.653 121.223 -0.003 0.000 2.478 59 L HA 0.168 4.508 4.340 -0.000 0.000 0.223 59 L C 2.319 179.190 176.870 0.002 0.000 1.140 59 L CA 0.440 55.279 54.840 -0.002 0.000 0.842 59 L CB -0.276 41.783 42.059 -0.001 0.000 0.953 59 L HN 0.449 nan 8.230 nan 0.000 0.452 60 M N -0.367 119.235 119.600 0.003 0.000 2.175 60 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 60 M C 1.703 178.012 176.300 0.015 0.000 1.063 60 M CA 1.610 56.913 55.300 0.005 0.000 1.119 60 M CB 0.175 32.775 32.600 0.001 0.000 1.377 60 M HN 0.119 nan 8.290 nan 0.000 0.415 61 E N -0.691 119.520 120.200 0.019 0.000 2.478 61 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 61 E C 1.741 178.362 176.600 0.036 0.000 1.045 61 E CA 0.743 57.169 56.400 0.042 0.000 0.868 61 E CB -0.149 29.574 29.700 0.038 0.000 0.885 61 E HN 0.514 nan 8.360 nan 0.000 0.505 62 T N 1.546 116.105 114.554 0.008 0.000 2.720 62 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 62 T C -0.850 173.839 174.700 -0.019 0.000 1.037 62 T CA 1.167 63.257 62.100 -0.017 0.000 1.144 62 T CB -1.069 67.787 68.868 -0.020 0.000 0.864 62 T HN 0.160 nan 8.240 nan 0.000 0.444 63 P HA -0.068 nan 4.420 nan 0.000 0.219 63 P C 1.175 178.503 177.300 0.046 0.000 1.150 63 P CA 0.994 64.108 63.100 0.023 0.000 0.814 63 P CB -0.031 31.694 31.700 0.041 0.000 0.787 64 H N 0.027 119.076 119.070 -0.035 0.000 2.389 64 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 64 H C 1.899 177.192 175.328 -0.057 0.000 1.081 64 H CA 1.539 57.567 56.048 -0.034 0.000 1.345 64 H CB -0.168 29.578 29.762 -0.026 0.000 1.393 64 H HN -0.080 nan 8.280 nan 0.000 0.520 65 R N -0.409 119.983 120.500 -0.181 0.000 2.090 65 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 65 R C 2.382 178.520 176.300 -0.270 0.000 1.110 65 R CA 1.428 57.376 56.100 -0.253 0.000 0.973 65 R CB -0.052 30.152 30.300 -0.160 0.000 0.869 65 R HN 0.365 nan 8.270 nan 0.000 0.440 66 I N 0.492 120.909 120.570 -0.256 0.000 2.493 66 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 66 I C 2.443 178.271 176.117 -0.481 0.000 1.160 66 I CA 0.826 61.872 61.300 -0.424 0.000 1.445 66 I CB -0.256 37.533 38.000 -0.351 0.000 1.086 66 I HN 0.175 nan 8.210 nan 0.000 0.433 67 A N 0.460 123.147 122.820 -0.222 0.000 1.872 67 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 67 A C 2.360 179.890 177.584 -0.090 0.000 1.187 67 A CA 1.135 53.131 52.037 -0.069 0.000 0.614 67 A CB -0.310 18.709 19.000 0.032 0.000 0.826 67 A HN 0.113 nan 8.150 nan 0.000 0.442 68 K N -0.683 119.597 120.400 -0.200 0.000 2.147 68 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 68 K C 1.958 178.462 176.600 -0.161 0.000 1.049 68 K CA 1.446 57.618 56.287 -0.192 0.000 0.936 68 K CB -0.308 32.003 32.500 -0.314 0.000 0.722 68 K HN 0.611 nan 8.250 nan 0.000 0.446 69 M N -0.657 118.804 119.600 -0.231 0.000 2.077 69 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 69 M C 1.687 177.863 176.300 -0.206 0.000 1.070 69 M CA 1.538 56.682 55.300 -0.260 0.000 1.125 69 M CB -0.143 32.228 32.600 -0.381 0.000 1.339 69 M HN 0.000 nan 8.290 nan 0.000 0.409 70 Y N -0.324 119.824 120.300 -0.253 0.000 2.224 70 Y HA -0.140 4.410 4.550 -0.000 0.000 0.289 70 Y C 2.361 178.225 175.900 -0.060 0.000 1.146 70 Y CA 1.063 59.005 58.100 -0.263 0.000 1.182 70 Y CB -1.215 37.220 38.460 -0.043 0.000 0.983 70 Y HN 0.097 nan 8.280 nan 0.000 0.524 71 V N -0.527 119.469 119.914 0.137 0.000 2.426 71 V HA -0.115 4.005 4.120 -0.000 0.000 0.242 71 V C 1.360 177.491 176.094 0.061 0.000 1.036 71 V CA 1.906 64.273 62.300 0.112 0.000 1.044 71 V CB -0.170 31.712 31.823 0.098 0.000 0.688 71 V HN 0.249 nan 8.190 nan 0.000 0.462 72 D N -1.252 119.155 120.400 0.012 0.000 2.449 72 D HA 0.107 4.747 4.640 -0.000 0.000 0.210 72 D C 1.504 177.788 176.300 -0.028 0.000 1.094 72 D CA 0.244 54.243 54.000 -0.002 0.000 0.846 72 D CB 1.060 41.854 40.800 -0.010 0.000 1.003 72 D HN 0.534 nan 8.370 nan 0.000 0.504 73 E N 0.695 120.857 120.200 -0.063 0.000 2.406 73 E HA 0.126 4.476 4.350 -0.000 0.000 0.200 73 E C 2.169 178.707 176.600 -0.103 0.000 1.034 73 E CA -0.137 56.211 56.400 -0.087 0.000 1.057 73 E CB 0.198 29.829 29.700 -0.116 0.000 1.751 73 E HN 0.066 nan 8.360 nan 0.000 0.525 74 I N -0.972 119.485 120.570 -0.189 0.000 2.756 74 I HA -0.029 4.141 4.170 -0.000 0.000 0.262 74 I C 0.733 176.809 176.117 -0.068 0.000 1.225 74 I CA 1.093 62.263 61.300 -0.217 0.000 1.472 74 I CB 0.057 37.836 38.000 -0.369 0.000 1.094 74 I HN -0.050 nan 8.210 nan 0.000 0.454 75 F N 1.802 121.702 119.950 -0.082 0.000 2.772 75 F HA 0.296 4.823 4.527 -0.000 0.000 0.302 75 F C 2.155 177.874 175.800 -0.135 0.000 1.136 75 F CA -0.927 56.996 58.000 -0.128 0.000 1.322 75 F CB -0.654 38.273 39.000 -0.122 0.000 0.967 75 F HN 0.139 nan 8.300 nan 0.000 0.513 76 S N -1.140 114.575 115.700 0.025 0.000 2.474 76 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 76 S C 2.199 176.696 174.600 -0.171 0.000 0.997 76 S CA 0.986 59.166 58.200 -0.035 0.000 0.949 76 S CB -0.590 62.594 63.200 -0.026 0.000 0.766 76 S HN 0.369 nan 8.310 nan 0.000 0.517 77 G N 1.019 109.587 108.800 -0.386 0.000 2.848 77 G HA2 0.202 4.162 3.960 -0.000 0.000 0.208 77 G HA3 0.202 4.162 3.960 -0.000 0.000 0.208 77 G C 1.127 175.510 174.900 -0.861 0.000 1.152 77 G CA 0.031 44.492 45.100 -1.066 0.000 0.789 77 G HN 0.530 nan 8.290 nan 0.000 0.531 78 L N -0.320 120.717 121.223 -0.309 0.000 2.418 78 L HA 0.164 4.504 4.340 -0.000 0.000 0.218 78 L C 0.428 177.360 176.870 0.103 0.000 1.125 78 L CA 0.171 54.961 54.840 -0.084 0.000 0.835 78 L CB 0.210 42.240 42.059 -0.048 0.000 0.953 78 L HN 0.046 nan 8.230 nan 0.000 0.454 79 D N -1.529 118.927 120.400 0.094 0.000 2.381 79 D HA 0.092 4.732 4.640 -0.000 0.000 0.235 79 D C 0.178 176.697 176.300 0.364 0.000 1.068 79 D CA -0.513 53.624 54.000 0.227 0.000 0.832 79 D CB 0.958 41.843 40.800 0.142 0.000 1.101 79 D HN -0.064 nan 8.370 nan 0.000 0.515 80 Y N 2.178 122.643 120.300 0.275 0.000 2.619 80 Y HA 0.134 4.684 4.550 -0.000 0.000 0.308 80 Y C 1.998 177.984 175.900 0.145 0.000 1.192 80 Y CA 0.479 58.737 58.100 0.264 0.000 1.319 80 Y CB -0.135 38.370 38.460 0.076 0.000 1.030 80 Y HN 0.575 nan 8.280 nan 0.000 0.517 81 A N -0.327 122.641 122.820 0.247 0.000 2.072 81 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 81 A C 1.847 179.517 177.584 0.143 0.000 1.156 81 A CA 0.919 53.047 52.037 0.152 0.000 0.701 81 A CB -0.164 18.904 19.000 0.114 0.000 0.816 81 A HN 0.305 nan 8.150 nan 0.000 0.458 82 N N -0.954 117.867 118.700 0.201 0.000 2.398 82 N HA 0.078 4.818 4.740 -0.000 0.000 0.188 82 N C -0.268 175.316 175.510 0.124 0.000 1.122 82 N CA -0.077 53.082 53.050 0.182 0.000 0.866 82 N CB -0.177 38.435 38.487 0.208 0.000 0.970 82 N HN 0.459 nan 8.380 nan 0.000 0.462 83 F N 4.144 123.960 119.950 -0.222 0.000 2.578 83 F HA 0.100 4.627 4.527 0.000 0.000 0.376 83 F C -1.488 174.115 175.800 -0.327 0.000 1.085 83 F CA -1.730 55.862 58.000 -0.680 0.000 1.260 83 F CB 0.400 38.982 39.000 -0.696 0.000 1.095 83 F HN 0.008 nan 8.300 nan 0.000 0.573 84 P HA -0.004 nan 4.420 nan 0.000 0.268 84 P C -1.367 175.842 177.300 -0.151 0.000 1.205 84 P CA -0.213 62.672 63.100 -0.358 0.000 0.771 84 P CB 0.488 31.919 31.700 -0.450 0.000 0.858 85 K N 3.097 123.459 120.400 -0.063 0.000 2.237 85 K HA 0.188 4.508 4.320 -0.000 0.000 0.283 85 K C 0.335 176.928 176.600 -0.011 0.000 1.080 85 K CA -0.365 55.920 56.287 -0.003 0.000 0.965 85 K CB -0.109 32.389 32.500 -0.003 0.000 1.098 85 K HN 0.363 nan 8.250 nan 0.000 0.434 86 I N 3.386 123.969 120.570 0.021 0.000 2.556 86 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 86 I C 0.870 176.998 176.117 0.018 0.000 1.114 86 I CA 0.155 61.464 61.300 0.016 0.000 1.418 86 I CB 0.281 38.318 38.000 0.063 0.000 1.394 86 I HN 0.504 nan 8.210 nan 0.000 0.552 87 T N 5.678 120.237 114.554 0.008 0.000 2.809 87 T HA 0.707 5.057 4.350 -0.000 0.000 0.284 87 T C -0.460 174.251 174.700 0.018 0.000 0.992 87 T CA -0.784 61.324 62.100 0.013 0.000 0.957 87 T CB 1.313 70.188 68.868 0.010 0.000 0.942 87 T HN 0.324 nan 8.240 nan 0.000 0.439 88 L N 4.511 125.747 121.223 0.022 0.000 2.313 88 L HA 0.615 4.955 4.340 -0.000 0.000 0.283 88 L C 0.046 176.935 176.870 0.032 0.000 1.013 88 L CA -1.319 53.538 54.840 0.029 0.000 0.816 88 L CB 1.559 43.634 42.059 0.027 0.000 1.236 88 L HN 0.685 nan 8.230 nan 0.000 0.419 89 I N -0.503 120.092 120.570 0.041 0.000 2.359 89 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 89 I C 0.227 176.370 176.117 0.042 0.000 0.987 89 I CA -0.698 60.625 61.300 0.038 0.000 1.225 89 I CB 1.483 39.506 38.000 0.037 0.000 1.366 89 I HN 0.662 nan 8.210 nan 0.000 0.466 90 E N 4.492 124.713 120.200 0.033 0.000 2.558 90 E HA -0.162 4.188 4.350 -0.000 0.000 0.255 90 E C 0.017 176.637 176.600 0.033 0.000 0.968 90 E CA 0.065 56.484 56.400 0.031 0.000 0.939 90 E CB 0.414 30.128 29.700 0.024 0.000 0.921 90 E HN 0.678 nan 8.360 nan 0.000 0.477 91 N N 4.305 123.027 118.700 0.037 0.000 2.819 91 N HA -0.020 4.720 4.740 -0.000 0.000 0.284 91 N C 0.185 175.709 175.510 0.024 0.000 1.196 91 N CA 0.143 53.214 53.050 0.035 0.000 1.114 91 N CB 0.288 38.801 38.487 0.042 0.000 1.437 91 N HN 0.379 nan 8.380 nan 0.000 0.518 92 K N 1.297 121.709 120.400 0.021 0.000 2.228 92 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 92 K C 0.939 177.547 176.600 0.013 0.000 1.051 92 K CA 1.037 57.334 56.287 0.016 0.000 0.960 92 K CB 0.121 32.630 32.500 0.015 0.000 0.743 92 K HN 0.467 nan 8.250 nan 0.000 0.458 93 M N 0.795 120.403 119.600 0.014 0.000 2.595 93 M HA 0.055 4.535 4.480 -0.000 0.000 0.248 93 M C -0.122 176.183 176.300 0.007 0.000 1.119 93 M CA 0.779 56.085 55.300 0.010 0.000 1.079 93 M CB -0.187 32.419 32.600 0.010 0.000 1.472 93 M HN -0.109 nan 8.290 nan 0.000 0.501 94 K N -1.040 119.366 120.400 0.010 0.000 3.048 94 K HA -0.128 4.192 4.320 -0.000 0.000 0.274 94 K C -0.711 175.890 176.600 0.003 0.000 1.098 94 K CA 0.375 56.666 56.287 0.008 0.000 0.807 94 K CB -2.773 29.730 32.500 0.005 0.000 1.217 94 K HN 0.237 nan 8.250 nan 0.000 0.477 95 V N 2.697 122.613 119.914 0.002 0.000 2.479 95 V HA -0.109 4.011 4.120 -0.000 0.000 0.284 95 V C 1.238 177.323 176.094 -0.015 0.000 0.981 95 V CA 1.157 63.452 62.300 -0.009 0.000 1.139 95 V CB 0.007 31.822 31.823 -0.014 0.000 0.947 95 V HN 0.347 nan 8.190 nan 0.000 0.468 96 D N 2.955 123.343 120.400 -0.019 0.000 2.395 96 D HA 0.147 4.787 4.640 -0.000 0.000 0.226 96 D C 0.379 176.656 176.300 -0.037 0.000 1.146 96 D CA -0.197 53.788 54.000 -0.024 0.000 0.830 96 D CB 0.653 41.441 40.800 -0.020 0.000 0.958 96 D HN 0.492 nan 8.370 nan 0.000 0.501 97 E N 0.592 120.765 120.200 -0.045 0.000 2.339 97 E HA 0.414 4.764 4.350 -0.000 0.000 0.262 97 E C 0.149 176.702 176.600 -0.079 0.000 0.934 97 E CA -0.895 55.474 56.400 -0.051 0.000 0.802 97 E CB 2.222 31.902 29.700 -0.034 0.000 1.275 97 E HN 0.215 nan 8.360 nan 0.000 0.427 98 M N -0.653 118.914 119.600 -0.055 0.000 2.314 98 M HA 0.562 5.042 4.480 -0.000 0.000 0.342 98 M C -0.750 175.501 176.300 -0.081 0.000 1.171 98 M CA -0.743 54.519 55.300 -0.064 0.000 1.098 98 M CB 1.085 33.719 32.600 0.055 0.000 1.559 98 M HN -0.029 nan 8.290 nan 0.000 0.459 99 V N 2.380 122.183 119.914 -0.184 0.000 2.495 99 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 99 V C -0.399 175.695 176.094 0.001 0.000 1.031 99 V CA -0.413 61.803 62.300 -0.139 0.000 0.871 99 V CB 1.818 33.457 31.823 -0.308 0.000 0.988 99 V HN 1.031 nan 8.190 nan 0.000 0.432 100 T N 3.754 118.355 114.554 0.079 0.000 2.881 100 T HA 0.515 4.865 4.350 -0.000 0.000 0.291 100 T C -0.591 174.185 174.700 0.126 0.000 0.990 100 T CA -0.458 61.726 62.100 0.139 0.000 0.976 100 T CB 1.705 70.677 68.868 0.174 0.000 0.970 100 T HN 0.304 nan 8.240 nan 0.000 0.438 101 V N 5.600 125.596 119.914 0.136 0.000 2.313 101 V HA 0.465 4.585 4.120 -0.000 0.000 0.278 101 V C 0.576 176.731 176.094 0.102 0.000 1.017 101 V CA -0.924 61.440 62.300 0.106 0.000 0.823 101 V CB 0.470 32.352 31.823 0.099 0.000 1.010 101 V HN 0.778 nan 8.190 nan 0.000 0.443 102 R N 2.548 123.102 120.500 0.091 0.000 2.700 102 R HA 0.431 4.771 4.340 -0.000 0.000 0.253 102 R C -0.419 175.915 176.300 0.056 0.000 1.091 102 R CA -0.521 55.627 56.100 0.080 0.000 1.104 102 R CB 0.533 30.890 30.300 0.095 0.000 1.202 102 R HN 0.562 nan 8.270 nan 0.000 0.532 103 D N 0.211 120.637 120.400 0.042 0.000 2.701 103 D HA -0.167 4.473 4.640 -0.000 0.000 0.235 103 D C -0.298 176.013 176.300 0.019 0.000 1.155 103 D CA 0.940 54.953 54.000 0.023 0.000 0.649 103 D CB -1.151 39.656 40.800 0.011 0.000 1.050 103 D HN 0.486 nan 8.370 nan 0.000 0.425 104 I N 0.683 121.270 120.570 0.028 0.000 2.533 104 I HA -0.035 4.135 4.170 -0.000 0.000 0.284 104 I C 1.247 177.375 176.117 0.018 0.000 1.109 104 I CA 0.228 61.542 61.300 0.025 0.000 1.412 104 I CB 0.696 38.716 38.000 0.034 0.000 1.396 104 I HN -0.200 nan 8.210 nan 0.000 0.543 105 T N 8.037 122.597 114.554 0.010 0.000 2.829 105 T HA 0.206 4.556 4.350 -0.000 0.000 0.293 105 T C -0.281 174.426 174.700 0.011 0.000 0.970 105 T CA 0.172 62.276 62.100 0.007 0.000 1.168 105 T CB -0.034 68.834 68.868 -0.000 0.000 0.911 105 T HN 0.316 nan 8.240 nan 0.000 0.535 106 L N 5.184 126.415 121.223 0.013 0.000 2.372 106 L HA 0.578 4.918 4.340 -0.000 0.000 0.274 106 L C -0.146 176.730 176.870 0.010 0.000 0.988 106 L CA -0.484 54.366 54.840 0.016 0.000 0.833 106 L CB 1.549 43.622 42.059 0.024 0.000 1.236 106 L HN 0.682 nan 8.230 nan 0.000 0.410 107 T N 0.714 115.270 114.554 0.003 0.000 2.815 107 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 107 T C -0.409 174.288 174.700 -0.005 0.000 1.000 107 T CA -0.548 61.551 62.100 -0.002 0.000 0.958 107 T CB 1.606 70.467 68.868 -0.012 0.000 0.944 107 T HN 0.500 nan 8.240 nan 0.000 0.442 108 S N 1.891 117.587 115.700 -0.006 0.000 2.811 108 S HA 0.884 5.354 4.470 -0.000 0.000 0.311 108 S C -1.059 173.546 174.600 0.008 0.000 1.152 108 S CA -0.617 57.582 58.200 -0.001 0.000 0.864 108 S CB 1.732 64.923 63.200 -0.015 0.000 1.226 108 S HN 0.891 nan 8.310 nan 0.000 0.541 109 T N 1.396 115.970 114.554 0.033 0.000 2.921 109 T HA 0.391 4.741 4.350 -0.000 0.000 0.297 109 T C -0.259 174.475 174.700 0.056 0.000 1.013 109 T CA -0.611 61.528 62.100 0.065 0.000 0.990 109 T CB 0.316 69.274 68.868 0.149 0.000 1.023 109 T HN 0.963 nan 8.240 nan 0.000 0.447 110 C N 2.631 121.989 119.300 0.097 0.000 2.632 110 C HA 0.376 4.836 4.460 -0.000 0.000 0.415 110 C C 1.894 177.037 174.990 0.256 0.000 1.332 110 C CA -0.445 58.672 59.018 0.164 0.000 1.874 110 C CB -0.553 27.314 27.740 0.212 0.000 2.596 110 C HN 1.111 nan 8.230 nan 0.000 0.590 111 E N 1.068 121.425 120.200 0.262 0.000 2.347 111 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 111 E C 1.047 177.832 176.600 0.308 0.000 1.008 111 E CA 1.375 57.936 56.400 0.268 0.000 0.852 111 E CB -0.328 29.446 29.700 0.124 0.000 0.783 111 E HN 0.929 nan 8.360 nan 0.000 0.505 112 H N 0.327 119.506 119.070 0.182 0.000 2.395 112 H HA 0.148 4.704 4.556 -0.000 0.000 0.299 112 H C 1.061 176.465 175.328 0.127 0.000 1.070 112 H CA 1.653 57.778 56.048 0.128 0.000 1.356 112 H CB 0.458 30.281 29.762 0.102 0.000 1.401 112 H HN 0.121 nan 8.280 nan 0.000 0.524 113 S N -0.908 114.987 115.700 0.326 0.000 2.817 113 S HA 0.139 4.609 4.470 -0.000 0.000 0.262 113 S C -0.503 174.315 174.600 0.364 0.000 1.051 113 S CA -0.364 57.982 58.200 0.244 0.000 1.185 113 S CB 0.708 64.030 63.200 0.203 0.000 1.152 113 S HN 0.254 nan 8.310 nan 0.000 0.653 114 F N 1.255 121.295 119.950 0.150 0.000 3.093 114 F HA -0.175 4.352 4.527 -0.000 0.000 0.287 114 F C -0.028 175.879 175.800 0.179 0.000 0.882 114 F CA -0.121 57.997 58.000 0.196 0.000 1.063 114 F CB -2.227 36.901 39.000 0.213 0.000 1.097 114 F HN 0.045 nan 8.300 nan 0.000 0.604 115 V N -0.517 119.575 119.914 0.297 0.000 2.630 115 V HA 0.409 4.529 4.120 -0.000 0.000 0.305 115 V C 0.925 177.116 176.094 0.161 0.000 1.046 115 V CA -0.997 61.428 62.300 0.207 0.000 0.934 115 V CB 1.973 33.922 31.823 0.209 0.000 1.003 115 V HN 0.189 nan 8.190 nan 0.000 0.451 116 T N 5.161 119.792 114.554 0.128 0.000 2.933 116 T HA 0.220 4.570 4.350 -0.000 0.000 0.306 116 T C -0.137 174.673 174.700 0.184 0.000 1.045 116 T CA 0.845 63.013 62.100 0.113 0.000 1.143 116 T CB -0.207 68.674 68.868 0.022 0.000 1.003 116 T HN 0.389 nan 8.240 nan 0.000 0.540 117 I N 2.889 123.495 120.570 0.060 0.000 2.439 117 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 117 I C -0.411 175.715 176.117 0.015 0.000 1.023 117 I CA -0.794 60.463 61.300 -0.071 0.000 1.100 117 I CB 1.792 39.610 38.000 -0.303 0.000 1.238 117 I HN 0.520 nan 8.210 nan 0.000 0.445 118 D N 5.257 125.707 120.400 0.083 0.000 2.280 118 D HA 0.653 5.293 4.640 -0.000 0.000 0.236 118 D C -0.138 176.185 176.300 0.038 0.000 1.082 118 D CA 0.046 54.103 54.000 0.095 0.000 0.834 118 D CB 1.416 42.340 40.800 0.208 0.000 1.100 118 D HN 0.664 nan 8.370 nan 0.000 0.486 119 G N 2.330 111.145 108.800 0.025 0.000 2.725 119 G HA2 0.588 4.548 3.960 -0.000 0.000 0.288 119 G HA3 0.588 4.548 3.960 -0.000 0.000 0.288 119 G C -1.306 173.607 174.900 0.020 0.000 1.399 119 G CA -0.790 44.323 45.100 0.021 0.000 0.859 119 G HN 0.272 nan 8.290 nan 0.000 0.479 120 K N -0.154 120.258 120.400 0.021 0.000 2.443 120 K HA 0.707 5.027 4.320 -0.000 0.000 0.252 120 K C -0.781 175.834 176.600 0.026 0.000 0.933 120 K CA -0.594 55.704 56.287 0.019 0.000 0.792 120 K CB 2.328 34.834 32.500 0.011 0.000 1.185 120 K HN 0.752 nan 8.250 nan 0.000 0.425 121 A N 1.789 124.629 122.820 0.033 0.000 2.340 121 A HA 0.759 5.079 4.320 -0.000 0.000 0.331 121 A C -0.612 177.008 177.584 0.059 0.000 1.140 121 A CA -0.491 51.575 52.037 0.048 0.000 0.801 121 A CB 1.058 20.088 19.000 0.051 0.000 1.234 121 A HN 0.519 nan 8.150 nan 0.000 0.469 122 T N 1.347 115.954 114.554 0.088 0.000 2.841 122 T HA 0.566 4.916 4.350 -0.000 0.000 0.285 122 T C -0.922 173.904 174.700 0.211 0.000 0.991 122 T CA -0.315 61.864 62.100 0.131 0.000 0.966 122 T CB 1.248 70.162 68.868 0.077 0.000 0.962 122 T HN 0.503 nan 8.240 nan 0.000 0.438 123 V N 2.373 122.391 119.914 0.174 0.000 2.531 123 V HA 0.870 4.990 4.120 -0.000 0.000 0.301 123 V C -0.358 175.800 176.094 0.106 0.000 1.034 123 V CA -0.769 61.586 62.300 0.093 0.000 0.865 123 V CB 1.640 33.494 31.823 0.051 0.000 0.995 123 V HN 1.102 nan 8.190 nan 0.000 0.424 124 A N 4.855 127.618 122.820 -0.095 0.000 2.414 124 A HA 1.027 5.347 4.320 -0.000 0.000 0.306 124 A C -1.371 176.134 177.584 -0.132 0.000 1.054 124 A CA -0.556 51.429 52.037 -0.086 0.000 0.724 124 A CB 1.830 20.740 19.000 -0.149 0.000 1.267 124 A HN 1.460 nan 8.150 nan 0.000 0.418 125 Y N -0.776 119.521 120.300 -0.004 0.000 2.656 125 Y HA 0.778 5.328 4.550 -0.000 0.000 0.334 125 Y C -1.721 174.319 175.900 0.233 0.000 1.179 125 Y CA -1.617 56.566 58.100 0.138 0.000 1.050 125 Y CB 0.944 39.429 38.460 0.041 0.000 1.308 125 Y HN 0.495 nan 8.280 nan 0.000 0.456 126 I N 3.496 124.186 120.570 0.200 0.000 2.382 126 I HA 0.423 4.593 4.170 -0.000 0.000 0.285 126 I C -2.594 173.566 176.117 0.072 0.000 1.007 126 I CA -2.203 59.095 61.300 -0.003 0.000 1.142 126 I CB 1.877 39.883 38.000 0.011 0.000 1.289 126 I HN 0.387 nan 8.210 nan 0.000 0.453 127 P HA 0.083 nan 4.420 nan 0.000 0.268 127 P C -0.081 177.279 177.300 0.101 0.000 1.204 127 P CA -0.055 63.131 63.100 0.143 0.000 0.768 127 P CB 1.270 33.001 31.700 0.051 0.000 0.842 128 K N 2.196 122.669 120.400 0.123 0.000 2.629 128 K HA 0.074 4.394 4.320 -0.000 0.000 0.239 128 K C 0.469 177.106 176.600 0.061 0.000 1.102 128 K CA 0.255 56.586 56.287 0.073 0.000 1.019 128 K CB 0.074 32.615 32.500 0.069 0.000 1.481 128 K HN 0.239 nan 8.250 nan 0.000 0.455 129 D N 0.614 121.051 120.400 0.062 0.000 2.379 129 D HA 0.069 4.709 4.640 -0.000 0.000 0.208 129 D C -0.363 175.971 176.300 0.057 0.000 1.065 129 D CA 0.241 54.270 54.000 0.049 0.000 0.848 129 D CB 1.001 41.823 40.800 0.036 0.000 0.949 129 D HN 0.235 nan 8.370 nan 0.000 0.509 130 S N -0.502 115.246 115.700 0.081 0.000 2.536 130 S HA 0.559 5.029 4.470 -0.000 0.000 0.271 130 S C -0.765 173.924 174.600 0.147 0.000 1.134 130 S CA -0.816 57.436 58.200 0.087 0.000 0.897 130 S CB 2.537 65.773 63.200 0.060 0.000 1.094 130 S HN -0.187 nan 8.310 nan 0.000 0.473 131 V N 3.337 123.334 119.914 0.138 0.000 2.350 131 V HA 0.450 4.570 4.120 -0.000 0.000 0.285 131 V C 0.069 176.253 176.094 0.150 0.000 1.014 131 V CA -0.705 61.720 62.300 0.208 0.000 0.831 131 V CB 1.133 33.042 31.823 0.144 0.000 1.000 131 V HN 0.973 nan 8.190 nan 0.000 0.433 132 I N 3.511 124.167 120.570 0.143 0.000 2.638 132 I HA 0.502 4.672 4.170 -0.000 0.000 0.286 132 I C 1.203 177.363 176.117 0.071 0.000 1.088 132 I CA 0.083 61.406 61.300 0.038 0.000 1.397 132 I CB 1.019 38.958 38.000 -0.102 0.000 1.414 132 I HN 0.754 nan 8.210 nan 0.000 0.566 133 G N 6.767 115.589 108.800 0.036 0.000 2.272 133 G HA2 0.103 4.063 3.960 -0.000 0.000 0.247 133 G HA3 0.103 4.063 3.960 -0.000 0.000 0.247 133 G C 0.840 175.761 174.900 0.035 0.000 1.272 133 G CA -0.377 44.743 45.100 0.034 0.000 0.921 133 G HN 0.820 nan 8.290 nan 0.000 0.495 134 L N 2.514 123.768 121.223 0.052 0.000 2.021 134 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 134 L C 3.186 180.073 176.870 0.029 0.000 1.074 134 L CA 2.080 56.953 54.840 0.056 0.000 0.760 134 L CB -0.461 41.630 42.059 0.055 0.000 0.889 134 L HN 0.723 nan 8.230 nan 0.000 0.433 135 S N -1.067 114.639 115.700 0.011 0.000 2.447 135 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 135 S C 1.861 176.445 174.600 -0.026 0.000 1.006 135 S CA 0.459 58.656 58.200 -0.005 0.000 0.957 135 S CB -0.178 63.016 63.200 -0.010 0.000 0.773 135 S HN 0.287 nan 8.310 nan 0.000 0.507 136 K N 1.629 122.009 120.400 -0.034 0.000 2.211 136 K HA 0.185 4.505 4.320 -0.000 0.000 0.203 136 K C 1.907 178.463 176.600 -0.074 0.000 1.050 136 K CA 0.793 57.037 56.287 -0.071 0.000 0.945 136 K CB -0.719 31.741 32.500 -0.067 0.000 0.732 136 K HN 0.514 nan 8.250 nan 0.000 0.451 137 I N 1.527 122.075 120.570 -0.036 0.000 2.252 137 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 137 I C 1.875 177.988 176.117 -0.007 0.000 1.102 137 I CA 1.000 62.287 61.300 -0.021 0.000 1.385 137 I CB -0.337 37.670 38.000 0.012 0.000 1.064 137 I HN 0.224 nan 8.210 nan 0.000 0.414 138 N N 1.023 119.720 118.700 -0.006 0.000 2.188 138 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 138 N C 1.922 177.421 175.510 -0.019 0.000 1.018 138 N CA 1.077 54.126 53.050 -0.001 0.000 0.858 138 N CB -0.143 38.343 38.487 -0.001 0.000 0.989 138 N HN 0.432 nan 8.380 nan 0.000 0.426 139 R N 0.715 121.182 120.500 -0.055 0.000 2.090 139 R HA 0.078 4.418 4.340 -0.000 0.000 0.228 139 R C 2.212 178.433 176.300 -0.130 0.000 1.110 139 R CA 0.638 56.680 56.100 -0.097 0.000 0.973 139 R CB -0.215 30.001 30.300 -0.141 0.000 0.869 139 R HN 0.212 nan 8.270 nan 0.000 0.440 140 I N 0.339 120.828 120.570 -0.134 0.000 2.315 140 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 140 I C 2.194 178.411 176.117 0.167 0.000 1.117 140 I CA 0.934 62.181 61.300 -0.088 0.000 1.404 140 I CB -0.058 37.927 38.000 -0.024 0.000 1.071 140 I HN -0.058 nan 8.210 nan 0.000 0.419 141 V N 0.087 120.072 119.914 0.119 0.000 2.307 141 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 141 V C 2.380 178.549 176.094 0.125 0.000 1.045 141 V CA 1.596 63.984 62.300 0.147 0.000 1.024 141 V CB -0.570 31.301 31.823 0.080 0.000 0.651 141 V HN 0.434 nan 8.190 nan 0.000 0.449 142 Q N -1.275 118.559 119.800 0.058 0.000 2.297 142 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 142 Q C 1.998 177.996 176.000 -0.003 0.000 0.962 142 Q CA 1.266 57.082 55.803 0.021 0.000 0.879 142 Q CB -0.248 28.488 28.738 -0.002 0.000 0.947 142 Q HN 0.699 nan 8.270 nan 0.000 0.462 143 F N 0.390 120.227 119.950 -0.190 0.000 2.039 143 F HA -0.197 4.330 4.527 -0.000 0.000 0.294 143 F C 1.680 177.296 175.800 -0.308 0.000 1.130 143 F CA 1.288 59.079 58.000 -0.349 0.000 1.189 143 F CB -0.469 38.142 39.000 -0.648 0.000 0.983 143 F HN -0.080 nan 8.300 nan 0.000 0.471 144 F N 0.657 120.591 119.950 -0.025 0.000 2.333 144 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 144 F C 2.454 178.184 175.800 -0.116 0.000 1.083 144 F CA 0.957 58.900 58.000 -0.094 0.000 1.395 144 F CB -1.346 37.701 39.000 0.079 0.000 1.056 144 F HN 0.121 nan 8.300 nan 0.000 0.529 145 A N -1.045 121.814 122.820 0.064 0.000 1.930 145 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 145 A C 1.422 178.993 177.584 -0.023 0.000 1.176 145 A CA 0.617 52.671 52.037 0.028 0.000 0.632 145 A CB -0.383 18.635 19.000 0.031 0.000 0.819 145 A HN 0.101 nan 8.150 nan 0.000 0.445 146 Q N 1.187 120.935 119.800 -0.086 0.000 3.159 146 Q HA 0.331 4.671 4.340 -0.000 0.000 0.280 146 Q C -0.453 175.517 176.000 -0.049 0.000 1.403 146 Q CA 0.578 56.345 55.803 -0.061 0.000 0.957 146 Q CB -0.599 28.076 28.738 -0.105 0.000 1.729 146 Q HN 0.556 nan 8.270 nan 0.000 0.551 147 R N 0.063 120.561 120.500 -0.004 0.000 2.712 147 R HA 0.404 4.744 4.340 -0.000 0.000 0.272 147 R C -2.873 173.281 176.300 -0.244 0.000 1.032 147 R CA -2.061 53.946 56.100 -0.156 0.000 0.874 147 R CB 1.541 31.736 30.300 -0.175 0.000 1.256 147 R HN -0.007 nan 8.270 nan 0.000 0.468 148 P HA 0.103 nan 4.420 nan 0.000 0.275 148 P C -0.949 176.250 177.300 -0.168 0.000 1.276 148 P CA -0.023 62.784 63.100 -0.489 0.000 0.782 148 P CB 0.802 32.092 31.700 -0.683 0.000 0.851 149 Q N 1.611 121.385 119.800 -0.043 0.000 2.359 149 Q HA 0.591 4.931 4.340 -0.000 0.000 0.275 149 Q C -0.785 175.273 176.000 0.097 0.000 1.082 149 Q CA -0.925 54.891 55.803 0.023 0.000 0.849 149 Q CB 2.560 31.310 28.738 0.020 0.000 1.377 149 Q HN 0.094 nan 8.270 nan 0.000 0.452 150 V N 1.815 121.787 119.914 0.097 0.000 2.483 150 V HA 0.142 4.262 4.120 -0.000 0.000 0.297 150 V C 1.139 177.290 176.094 0.095 0.000 1.027 150 V CA -0.367 62.008 62.300 0.124 0.000 0.855 150 V CB 1.671 33.568 31.823 0.123 0.000 0.995 150 V HN 0.785 nan 8.190 nan 0.000 0.424 151 Q N 2.209 122.086 119.800 0.128 0.000 2.096 151 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 151 Q C 1.548 177.583 176.000 0.059 0.000 0.982 151 Q CA 2.350 58.220 55.803 0.112 0.000 0.850 151 Q CB 0.324 29.177 28.738 0.192 0.000 0.901 151 Q HN 0.885 nan 8.270 nan 0.000 0.422 152 E N -0.152 120.074 120.200 0.043 0.000 2.106 152 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 152 E C 1.858 178.463 176.600 0.008 0.000 0.984 152 E CA 0.953 57.365 56.400 0.020 0.000 0.806 152 E CB -0.153 29.555 29.700 0.013 0.000 0.750 152 E HN 0.205 nan 8.360 nan 0.000 0.458 153 R N 0.446 120.954 120.500 0.014 0.000 2.066 153 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 153 R C 2.212 178.493 176.300 -0.032 0.000 1.131 153 R CA 1.011 57.108 56.100 -0.005 0.000 0.955 153 R CB -0.351 29.957 30.300 0.013 0.000 0.851 153 R HN 0.219 nan 8.270 nan 0.000 0.432 154 L N 1.156 122.375 121.223 -0.006 0.000 2.012 154 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 154 L C 1.928 178.769 176.870 -0.049 0.000 1.073 154 L CA 2.205 57.038 54.840 -0.012 0.000 0.748 154 L CB -0.975 41.106 42.059 0.036 0.000 0.891 154 L HN 0.174 nan 8.230 nan 0.000 0.431 155 T N -0.755 113.785 114.554 -0.024 0.000 2.720 155 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 155 T C 1.851 176.510 174.700 -0.068 0.000 1.037 155 T CA 1.486 63.569 62.100 -0.027 0.000 1.144 155 T CB -0.205 68.663 68.868 0.000 0.000 0.864 155 T HN 0.383 nan 8.240 nan 0.000 0.444 156 Q N 0.933 120.687 119.800 -0.076 0.000 2.119 156 Q HA -0.028 4.312 4.340 -0.000 0.000 0.201 156 Q C 2.472 178.373 176.000 -0.164 0.000 0.972 156 Q CA 1.260 57.006 55.803 -0.094 0.000 0.847 156 Q CB -0.297 28.401 28.738 -0.068 0.000 0.903 156 Q HN 0.656 nan 8.270 nan 0.000 0.433 157 Q N -0.044 119.607 119.800 -0.249 0.000 2.124 157 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 157 Q C 2.131 177.757 176.000 -0.624 0.000 0.977 157 Q CA 1.039 56.539 55.803 -0.505 0.000 0.850 157 Q CB -0.067 28.228 28.738 -0.737 0.000 0.901 157 Q HN 0.372 nan 8.270 nan 0.000 0.429 158 I N 0.018 120.351 120.570 -0.395 0.000 2.286 158 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 158 I C 2.211 178.255 176.117 -0.122 0.000 1.104 158 I CA 0.468 61.650 61.300 -0.196 0.000 1.397 158 I CB -0.166 37.803 38.000 -0.052 0.000 1.072 158 I HN 0.203 nan 8.210 nan 0.000 0.417 159 L N 0.934 122.082 121.223 -0.124 0.000 1.989 159 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 159 L C 2.371 179.192 176.870 -0.081 0.000 1.071 159 L CA 1.992 56.772 54.840 -0.100 0.000 0.749 159 L CB -0.439 41.564 42.059 -0.093 0.000 0.890 159 L HN 0.079 nan 8.230 nan 0.000 0.431 160 I N 0.021 120.537 120.570 -0.090 0.000 2.226 160 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 160 I C 2.694 178.793 176.117 -0.029 0.000 1.100 160 I CA 1.449 62.713 61.300 -0.061 0.000 1.374 160 I CB -1.928 36.029 38.000 -0.071 0.000 1.057 160 I HN 0.402 nan 8.210 nan 0.000 0.413 161 A N 1.075 123.878 122.820 -0.028 0.000 1.877 161 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 161 A C 2.403 180.031 177.584 0.073 0.000 1.186 161 A CA 1.396 53.489 52.037 0.094 0.000 0.620 161 A CB -0.876 18.264 19.000 0.233 0.000 0.822 161 A HN 0.393 nan 8.150 nan 0.000 0.443 162 L N -0.942 120.286 121.223 0.009 0.000 2.093 162 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 162 L C 2.894 179.724 176.870 -0.066 0.000 1.085 162 L CA 1.378 56.185 54.840 -0.055 0.000 0.755 162 L CB -0.555 41.438 42.059 -0.111 0.000 0.904 162 L HN 0.480 nan 8.230 nan 0.000 0.435 163 Q N -0.587 119.189 119.800 -0.040 0.000 2.084 163 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 163 Q C 2.193 178.189 176.000 -0.006 0.000 0.978 163 Q CA 2.141 57.932 55.803 -0.020 0.000 0.844 163 Q CB -0.215 28.515 28.738 -0.012 0.000 0.898 163 Q HN 0.520 nan 8.270 nan 0.000 0.426 164 T N 1.325 115.881 114.554 0.003 0.000 2.777 164 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 164 T C 1.903 176.612 174.700 0.015 0.000 1.040 164 T CA 0.779 62.887 62.100 0.013 0.000 1.141 164 T CB -0.166 68.716 68.868 0.022 0.000 0.868 164 T HN 0.159 nan 8.240 nan 0.000 0.444 165 L N 0.137 121.372 121.223 0.019 0.000 2.093 165 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 165 L C 2.292 179.158 176.870 -0.007 0.000 1.085 165 L CA 1.073 55.924 54.840 0.018 0.000 0.755 165 L CB -0.404 41.676 42.059 0.034 0.000 0.904 165 L HN 0.239 nan 8.230 nan 0.000 0.435 166 L N -0.919 120.284 121.223 -0.033 0.000 2.375 166 L HA 0.146 4.486 4.340 -0.000 0.000 0.215 166 L C 1.417 178.297 176.870 0.018 0.000 1.108 166 L CA 0.579 55.402 54.840 -0.028 0.000 0.830 166 L CB -0.296 41.705 42.059 -0.098 0.000 0.959 166 L HN 0.428 nan 8.230 nan 0.000 0.457 167 G N 0.835 109.644 108.800 0.015 0.000 2.176 167 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 167 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 167 G C 0.076 174.996 174.900 0.033 0.000 1.024 167 G CA 0.408 45.522 45.100 0.023 0.000 0.755 167 G HN 0.324 nan 8.290 nan 0.000 0.507 168 T N -1.153 113.425 114.554 0.041 0.000 2.900 168 T HA 0.528 4.878 4.350 -0.000 0.000 0.303 168 T C 0.620 175.353 174.700 0.055 0.000 1.142 168 T CA -0.694 61.440 62.100 0.057 0.000 1.007 168 T CB 1.663 70.590 68.868 0.098 0.000 1.156 168 T HN -0.040 nan 8.240 nan 0.000 0.490 169 N N 1.067 119.801 118.700 0.056 0.000 2.424 169 N HA -0.003 4.737 4.740 -0.000 0.000 0.178 169 N C 0.051 175.625 175.510 0.107 0.000 1.060 169 N CA 0.220 53.304 53.050 0.056 0.000 0.901 169 N CB 0.037 38.548 38.487 0.040 0.000 0.979 169 N HN 0.454 nan 8.380 nan 0.000 0.451 170 N N 1.515 120.302 118.700 0.145 0.000 2.814 170 N HA 0.041 4.781 4.740 -0.000 0.000 0.304 170 N C -0.688 175.077 175.510 0.426 0.000 1.211 170 N CA 0.286 53.500 53.050 0.273 0.000 1.158 170 N CB 0.282 38.856 38.487 0.146 0.000 1.458 170 N HN -0.082 nan 8.380 nan 0.000 0.519 171 V N -0.127 119.939 119.914 0.254 0.000 2.841 171 V HA 0.807 4.927 4.120 -0.000 0.000 0.310 171 V C -0.516 175.324 176.094 -0.423 0.000 1.090 171 V CA -1.129 61.141 62.300 -0.050 0.000 0.930 171 V CB 2.120 33.912 31.823 -0.052 0.000 1.014 171 V HN 0.411 nan 8.190 nan 0.000 0.425 172 A N 3.317 125.602 122.820 -0.891 0.000 2.398 172 A HA 0.916 5.236 4.320 -0.000 0.000 0.301 172 A C -1.419 175.684 177.584 -0.802 0.000 1.041 172 A CA -0.540 50.805 52.037 -1.153 0.000 0.711 172 A CB 1.944 19.512 19.000 -2.387 0.000 1.240 172 A HN 0.736 nan 8.150 nan 0.000 0.420 173 V N 1.281 120.961 119.914 -0.390 0.000 2.588 173 V HA 0.778 4.898 4.120 -0.000 0.000 0.304 173 V C -0.039 176.114 176.094 0.098 0.000 1.042 173 V CA -0.426 61.821 62.300 -0.088 0.000 0.877 173 V CB 1.913 33.694 31.823 -0.072 0.000 0.996 173 V HN 0.946 nan 8.190 nan 0.000 0.425 174 S N 4.921 120.754 115.700 0.222 0.000 2.571 174 S HA 0.791 5.261 4.470 -0.000 0.000 0.284 174 S C -1.157 173.500 174.600 0.094 0.000 1.128 174 S CA -0.429 57.880 58.200 0.181 0.000 0.970 174 S CB 1.032 64.355 63.200 0.206 0.000 1.039 174 S HN 0.557 nan 8.310 nan 0.000 0.485 175 I N 3.380 123.987 120.570 0.061 0.000 2.418 175 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 175 I C -1.044 175.095 176.117 0.038 0.000 1.008 175 I CA -0.638 60.691 61.300 0.047 0.000 1.104 175 I CB 2.012 40.041 38.000 0.049 0.000 1.264 175 I HN 0.529 nan 8.210 nan 0.000 0.438 176 D N 5.745 126.162 120.400 0.028 0.000 2.303 176 D HA 0.740 5.380 4.640 -0.000 0.000 0.236 176 D C -0.936 175.385 176.300 0.035 0.000 1.068 176 D CA -0.061 53.952 54.000 0.022 0.000 0.830 176 D CB 1.457 42.260 40.800 0.004 0.000 1.109 176 D HN 0.652 nan 8.370 nan 0.000 0.496 177 A N 2.706 125.559 122.820 0.056 0.000 2.549 177 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 177 A C -1.459 176.187 177.584 0.103 0.000 1.061 177 A CA -0.701 51.378 52.037 0.070 0.000 0.690 177 A CB 1.662 20.705 19.000 0.072 0.000 1.287 177 A HN 0.349 nan 8.150 nan 0.000 0.402 178 V N 3.029 122.966 119.914 0.038 0.000 2.398 178 V HA 0.351 4.471 4.120 -0.000 0.000 0.286 178 V C -0.386 175.671 176.094 -0.062 0.000 1.026 178 V CA -0.383 61.893 62.300 -0.040 0.000 0.868 178 V CB 1.167 32.878 31.823 -0.186 0.000 0.982 178 V HN 0.873 nan 8.190 nan 0.000 0.443 179 H N 4.759 123.719 119.070 -0.185 0.000 2.519 179 H HA 0.222 4.778 4.556 -0.000 0.000 0.316 179 H C -0.263 174.957 175.328 -0.181 0.000 1.065 179 H CA -0.251 55.736 56.048 -0.103 0.000 1.264 179 H CB 1.430 31.163 29.762 -0.049 0.000 1.413 179 H HN 0.664 nan 8.280 nan 0.000 0.465 180 Y N 1.004 121.364 120.300 0.100 0.000 2.571 180 Y HA -0.156 4.394 4.550 -0.000 0.000 0.294 180 Y C 2.491 178.441 175.900 0.083 0.000 1.141 180 Y CA 0.519 58.664 58.100 0.075 0.000 1.308 180 Y CB 0.018 38.508 38.460 0.049 0.000 1.002 180 Y HN 0.664 nan 8.280 nan 0.000 0.551 181 C N -3.460 115.956 119.300 0.193 0.000 2.562 181 C HA 0.203 4.663 4.460 -0.000 0.000 0.266 181 C C 1.839 176.881 174.990 0.087 0.000 1.382 181 C CA -0.199 58.907 59.018 0.147 0.000 1.742 181 C CB -1.321 26.514 27.740 0.158 0.000 1.812 181 C HN 0.248 nan 8.230 nan 0.000 0.559 182 V N 0.712 120.660 119.914 0.058 0.000 2.908 182 V HA 0.054 4.174 4.120 -0.000 0.000 0.240 182 V C 2.709 178.796 176.094 -0.012 0.000 1.117 182 V CA 1.499 63.800 62.300 0.002 0.000 1.133 182 V CB -0.435 31.362 31.823 -0.043 0.000 0.857 182 V HN 0.501 nan 8.190 nan 0.000 0.478 183 K N 1.181 121.554 120.400 -0.044 0.000 2.021 183 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 183 K C 1.804 178.433 176.600 0.048 0.000 1.047 183 K CA 1.453 57.707 56.287 -0.055 0.000 0.943 183 K CB -0.167 32.191 32.500 -0.238 0.000 0.725 183 K HN 0.375 nan 8.250 nan 0.000 0.439 184 A N 0.824 123.726 122.820 0.137 0.000 2.308 184 A HA 0.163 4.483 4.320 -0.000 0.000 0.217 184 A C 0.515 178.165 177.584 0.110 0.000 1.216 184 A CA -0.224 51.912 52.037 0.165 0.000 0.864 184 A CB 0.060 19.221 19.000 0.269 0.000 0.902 184 A HN 0.242 nan 8.150 nan 0.000 0.499 185 R N -2.695 117.858 120.500 0.088 0.000 2.692 185 R HA 0.474 4.814 4.340 -0.000 0.000 0.269 185 R C 0.697 177.026 176.300 0.050 0.000 1.030 185 R CA 0.277 56.418 56.100 0.069 0.000 0.882 185 R CB 0.739 31.089 30.300 0.082 0.000 1.250 185 R HN 0.811 nan 8.270 nan 0.000 0.465 186 G N 2.593 111.417 108.800 0.040 0.000 2.687 186 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.303 186 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.303 186 G C 0.574 175.485 174.900 0.019 0.000 1.209 186 G CA 0.560 45.677 45.100 0.028 0.000 0.968 186 G HN 0.578 nan 8.290 nan 0.000 0.549 187 I N 2.811 123.388 120.570 0.011 0.000 2.676 187 I HA 0.172 4.342 4.170 -0.000 0.000 0.259 187 I C 1.610 177.730 176.117 0.005 0.000 1.194 187 I CA 1.547 62.848 61.300 0.003 0.000 1.473 187 I CB -0.552 37.444 38.000 -0.008 0.000 1.096 187 I HN 0.532 nan 8.210 nan 0.000 0.443 188 R N 1.277 121.784 120.500 0.012 0.000 3.333 188 R HA -0.212 4.128 4.340 -0.000 0.000 0.256 188 R C -0.290 176.013 176.300 0.004 0.000 1.010 188 R CA 0.719 56.829 56.100 0.016 0.000 0.680 188 R CB -2.393 27.921 30.300 0.023 0.000 1.102 188 R HN 0.428 nan 8.270 nan 0.000 0.440 189 D N 0.077 120.472 120.400 -0.009 0.000 2.352 189 D HA 0.268 4.908 4.640 -0.000 0.000 0.245 189 D C 1.024 177.308 176.300 -0.027 0.000 1.224 189 D CA 0.510 54.498 54.000 -0.019 0.000 0.879 189 D CB 0.970 41.752 40.800 -0.030 0.000 1.057 189 D HN 0.397 nan 8.370 nan 0.000 0.491 190 A N 2.766 125.577 122.820 -0.014 0.000 2.119 190 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 190 A C 1.865 179.436 177.584 -0.022 0.000 1.152 190 A CA 1.434 53.463 52.037 -0.012 0.000 0.708 190 A CB -0.072 18.933 19.000 0.008 0.000 0.805 190 A HN 0.598 nan 8.150 nan 0.000 0.460 191 T N -2.382 112.158 114.554 -0.023 0.000 3.015 191 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 191 T C 1.148 175.829 174.700 -0.031 0.000 1.057 191 T CA 0.579 62.665 62.100 -0.022 0.000 1.066 191 T CB -0.701 68.158 68.868 -0.015 0.000 0.959 191 T HN 0.515 nan 8.240 nan 0.000 0.488 192 S N 1.440 117.116 115.700 -0.040 0.000 2.584 192 S HA 0.644 5.114 4.470 -0.000 0.000 0.270 192 S C -0.077 174.493 174.600 -0.050 0.000 1.346 192 S CA -0.411 57.762 58.200 -0.045 0.000 1.018 192 S CB 0.753 63.922 63.200 -0.052 0.000 0.899 192 S HN 1.048 nan 8.310 nan 0.000 0.542 193 A N 1.437 124.232 122.820 -0.041 0.000 2.574 193 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 193 A C -0.436 177.131 177.584 -0.028 0.000 1.062 193 A CA -0.887 51.134 52.037 -0.027 0.000 0.686 193 A CB 1.386 20.377 19.000 -0.015 0.000 1.285 193 A HN 0.808 nan 8.150 nan 0.000 0.403 194 T N 2.060 116.606 114.554 -0.012 0.000 2.794 194 T HA 0.639 4.989 4.350 -0.000 0.000 0.280 194 T C -0.318 174.386 174.700 0.007 0.000 0.987 194 T CA -0.120 61.966 62.100 -0.024 0.000 0.993 194 T CB 1.267 70.090 68.868 -0.076 0.000 0.939 194 T HN 0.603 nan 8.240 nan 0.000 0.449 195 T N 3.004 117.555 114.554 -0.004 0.000 2.786 195 T HA 0.587 4.937 4.350 -0.000 0.000 0.283 195 T C 0.055 174.761 174.700 0.010 0.000 0.992 195 T CA -0.842 61.260 62.100 0.004 0.000 0.954 195 T CB 0.989 69.849 68.868 -0.013 0.000 0.934 195 T HN 0.707 nan 8.240 nan 0.000 0.440 196 T N -0.156 114.414 114.554 0.026 0.000 2.833 196 T HA 0.612 4.962 4.350 -0.000 0.000 0.297 196 T C -0.024 174.703 174.700 0.045 0.000 1.015 196 T CA -0.886 61.231 62.100 0.029 0.000 0.963 196 T CB 0.971 69.856 68.868 0.029 0.000 0.955 196 T HN 0.572 nan 8.240 nan 0.000 0.449 197 T N 0.627 115.214 114.554 0.055 0.000 2.797 197 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 197 T C -0.428 174.313 174.700 0.067 0.000 0.991 197 T CA -0.646 61.511 62.100 0.096 0.000 0.979 197 T CB 1.245 70.203 68.868 0.151 0.000 0.943 197 T HN 0.473 nan 8.240 nan 0.000 0.444 198 S N 4.039 119.761 115.700 0.037 0.000 2.669 198 S HA 0.504 4.974 4.470 -0.000 0.000 0.315 198 S C -0.266 174.299 174.600 -0.058 0.000 1.106 198 S CA -0.768 57.428 58.200 -0.007 0.000 1.107 198 S CB 0.199 63.382 63.200 -0.029 0.000 0.990 198 S HN 0.678 nan 8.310 nan 0.000 0.471 199 L N 2.667 123.879 121.223 -0.019 0.000 2.325 199 L HA 0.871 5.211 4.340 -0.000 0.000 0.279 199 L C 0.711 177.589 176.870 0.014 0.000 1.054 199 L CA -0.592 54.233 54.840 -0.025 0.000 0.804 199 L CB 1.394 43.501 42.059 0.080 0.000 1.200 199 L HN 0.684 nan 8.230 nan 0.000 0.436 200 G N 0.005 108.834 108.800 0.047 0.000 2.660 200 G HA2 0.587 4.547 3.960 -0.000 0.000 0.294 200 G HA3 0.587 4.547 3.960 -0.000 0.000 0.294 200 G C -0.119 174.870 174.900 0.148 0.000 1.369 200 G CA -0.024 45.119 45.100 0.070 0.000 0.912 200 G HN 0.936 nan 8.290 nan 0.000 0.479 201 G N -0.213 108.639 108.800 0.087 0.000 2.583 201 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.292 201 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.292 201 G C 1.323 176.237 174.900 0.023 0.000 1.203 201 G CA 0.523 45.660 45.100 0.062 0.000 0.987 201 G HN 1.231 nan 8.290 nan 0.000 0.554 202 L N 0.049 121.236 121.223 -0.061 0.000 2.275 202 L HA 0.102 4.442 4.340 -0.000 0.000 0.215 202 L C 2.739 179.483 176.870 -0.211 0.000 1.119 202 L CA 1.073 55.806 54.840 -0.178 0.000 0.790 202 L CB -0.400 41.483 42.059 -0.292 0.000 0.919 202 L HN 0.390 nan 8.230 nan 0.000 0.443 203 F N -0.093 119.839 119.950 -0.031 0.000 2.604 203 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 203 F C 2.393 178.189 175.800 -0.007 0.000 1.131 203 F CA 1.015 58.998 58.000 -0.029 0.000 1.457 203 F CB -0.154 38.780 39.000 -0.109 0.000 1.095 203 F HN -0.006 nan 8.300 nan 0.000 0.574 204 K N -0.245 120.236 120.400 0.135 0.000 2.324 204 K HA -0.016 4.304 4.320 -0.000 0.000 0.222 204 K C 2.411 179.031 176.600 0.033 0.000 1.107 204 K CA 0.903 57.241 56.287 0.084 0.000 0.873 204 K CB -0.295 32.246 32.500 0.069 0.000 1.270 204 K HN 0.087 nan 8.250 nan 0.000 0.456 205 S N 0.620 116.328 115.700 0.013 0.000 2.354 205 S HA -0.107 4.363 4.470 -0.000 0.000 0.219 205 S C 1.274 175.855 174.600 -0.032 0.000 1.035 205 S CA 1.162 59.357 58.200 -0.009 0.000 1.037 205 S CB -0.652 62.541 63.200 -0.012 0.000 0.956 205 S HN 0.211 nan 8.310 nan 0.000 0.428 206 S N 0.957 116.625 115.700 -0.055 0.000 2.531 206 S HA 0.231 4.701 4.470 -0.000 0.000 0.279 206 S C 0.854 175.394 174.600 -0.100 0.000 1.305 206 S CA -0.424 57.728 58.200 -0.079 0.000 1.058 206 S CB 1.110 64.248 63.200 -0.102 0.000 0.899 206 S HN 0.515 nan 8.310 nan 0.000 0.493 207 Q N 4.499 124.229 119.800 -0.116 0.000 2.170 207 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 207 Q C 1.719 177.560 176.000 -0.266 0.000 0.976 207 Q CA 2.128 57.815 55.803 -0.194 0.000 0.858 207 Q CB -0.433 28.210 28.738 -0.159 0.000 0.907 207 Q HN 0.844 nan 8.270 nan 0.000 0.433 208 N N -0.964 117.637 118.700 -0.165 0.000 1.997 208 N HA -0.144 4.596 4.740 -0.000 0.000 0.198 208 N C 1.187 176.638 175.510 -0.098 0.000 1.063 208 N CA 2.661 55.638 53.050 -0.123 0.000 0.860 208 N CB -0.743 37.686 38.487 -0.098 0.000 1.063 208 N HN 0.288 nan 8.380 nan 0.000 0.424 209 T N -0.152 114.319 114.554 -0.139 0.000 3.113 209 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 209 T C 1.757 176.455 174.700 -0.003 0.000 1.143 209 T CA 0.401 62.393 62.100 -0.180 0.000 1.090 209 T CB -0.105 68.466 68.868 -0.496 0.000 0.922 209 T HN 0.286 nan 8.240 nan 0.000 0.521 210 R N 0.749 121.270 120.500 0.036 0.000 2.073 210 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 210 R C 1.922 178.430 176.300 0.348 0.000 1.120 210 R CA 1.246 57.463 56.100 0.195 0.000 0.967 210 R CB -0.147 30.186 30.300 0.056 0.000 0.862 210 R HN 0.572 nan 8.270 nan 0.000 0.436 211 H N -0.886 118.263 119.070 0.133 0.000 2.548 211 H HA 0.057 4.613 4.556 -0.000 0.000 0.268 211 H C 1.321 176.720 175.328 0.119 0.000 0.975 211 H CA 0.310 56.422 56.048 0.107 0.000 1.195 211 H CB 0.493 30.291 29.762 0.060 0.000 1.397 211 H HN 0.386 nan 8.280 nan 0.000 0.572 212 E N 0.376 120.739 120.200 0.272 0.000 2.158 212 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 212 E C 1.266 178.049 176.600 0.305 0.000 0.982 212 E CA 0.605 57.144 56.400 0.232 0.000 0.823 212 E CB 0.167 29.975 29.700 0.180 0.000 0.766 212 E HN 0.353 nan 8.360 nan 0.000 0.468 213 F N 0.984 121.078 119.950 0.240 0.000 2.148 213 F HA 0.038 4.565 4.527 -0.000 0.000 0.285 213 F C 1.854 177.706 175.800 0.085 0.000 1.092 213 F CA 0.700 58.810 58.000 0.184 0.000 1.218 213 F CB -0.406 38.720 39.000 0.209 0.000 1.059 213 F HN -0.165 nan 8.300 nan 0.000 0.490 214 L N 0.794 122.046 121.223 0.049 0.000 2.283 214 L HA -0.270 4.070 4.340 -0.000 0.000 0.217 214 L C 2.695 179.457 176.870 -0.181 0.000 1.104 214 L CA 1.706 56.470 54.840 -0.126 0.000 0.772 214 L CB -0.634 41.480 42.059 0.092 0.000 0.899 214 L HN 0.264 nan 8.230 nan 0.000 0.439 215 R N 0.215 120.649 120.500 -0.109 0.000 2.090 215 R HA 0.011 4.351 4.340 -0.000 0.000 0.219 215 R C 1.878 178.076 176.300 -0.170 0.000 1.100 215 R CA 0.993 57.029 56.100 -0.107 0.000 0.991 215 R CB -0.050 30.233 30.300 -0.029 0.000 0.893 215 R HN 0.263 nan 8.270 nan 0.000 0.443 216 A N 1.486 124.207 122.820 -0.166 0.000 2.291 216 A HA 0.223 4.543 4.320 -0.000 0.000 0.220 216 A C 0.183 177.494 177.584 -0.455 0.000 1.262 216 A CA -0.119 51.802 52.037 -0.193 0.000 0.867 216 A CB 0.027 19.037 19.000 0.016 0.000 0.888 216 A HN 0.087 nan 8.150 nan 0.000 0.487 217 V N 0.586 120.181 119.914 -0.531 0.000 2.539 217 V HA 0.437 4.557 4.120 -0.000 0.000 0.292 217 V C 0.721 176.542 176.094 -0.454 0.000 1.045 217 V CA -0.789 61.179 62.300 -0.553 0.000 0.945 217 V CB 1.027 32.456 31.823 -0.656 0.000 0.993 217 V HN 0.665 nan 8.190 nan 0.000 0.464 218 R N 3.400 123.699 120.500 -0.334 0.000 2.448 218 R HA -0.125 4.215 4.340 -0.000 0.000 0.336 218 R C -1.369 174.813 176.300 -0.196 0.000 1.038 218 R CA 0.173 56.155 56.100 -0.196 0.000 0.804 218 R CB -1.018 29.201 30.300 -0.135 0.000 2.350 218 R HN 0.901 nan 8.270 nan 0.000 0.484 219 H N 2.112 121.176 119.070 -0.009 0.000 2.679 219 H HA 0.401 4.957 4.556 -0.000 0.000 0.367 219 H C -0.437 174.926 175.328 0.057 0.000 1.162 219 H CA -0.438 55.623 56.048 0.022 0.000 1.181 219 H CB 1.520 31.285 29.762 0.005 0.000 1.693 219 H HN 0.372 nan 8.280 nan 0.000 0.538 220 H N 3.304 122.454 119.070 0.134 0.000 2.638 220 H HA 0.186 4.742 4.556 -0.000 0.000 0.317 220 H C -0.319 175.026 175.328 0.028 0.000 1.006 220 H CA -0.343 55.741 56.048 0.059 0.000 1.222 220 H CB 0.154 29.941 29.762 0.041 0.000 1.419 220 H HN 0.753 nan 8.280 nan 0.000 0.489 221 N N 0.000 118.636 118.700 -0.106 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 221 N CB 0.000 38.492 38.487 0.007 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667