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 2ie0_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSV AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.723 174.700 0.038 0.000 1.109 2 T CA 0.000 62.120 62.100 0.033 0.000 1.349 2 T CB 0.000 68.883 68.868 0.025 0.000 0.612 3 G N 1.388 110.209 108.800 0.036 0.000 3.409 3 G HA2 0.262 4.224 3.960 0.003 0.000 0.686 3 G HA3 0.262 4.224 3.960 0.003 0.000 0.686 3 G C 0.565 175.505 174.900 0.066 0.000 1.017 3 G CA 0.038 45.161 45.100 0.039 0.000 0.854 3 G HN 1.849 nan 8.290 nan 0.000 0.508 4 L N 2.220 123.485 121.223 0.069 0.000 2.079 4 L HA 0.129 4.471 4.340 0.003 0.000 0.210 4 L C 2.194 179.142 176.870 0.130 0.000 1.081 4 L CA 2.223 57.134 54.840 0.118 0.000 0.752 4 L CB -0.113 42.002 42.059 0.094 0.000 0.896 4 L HN 0.666 nan 8.230 nan 0.000 0.433 5 L N -0.953 120.319 121.223 0.081 0.000 2.965 5 L HA 0.217 4.559 4.340 0.003 0.000 0.254 5 L C -0.145 176.751 176.870 0.043 0.000 1.220 5 L CA -0.494 54.383 54.840 0.062 0.000 1.023 5 L CB -0.121 41.965 42.059 0.046 0.000 1.355 5 L HN 0.059 nan 8.230 nan 0.000 0.545 6 D N 1.134 121.563 120.400 0.049 0.000 2.472 6 D HA 0.255 4.897 4.640 0.003 0.000 0.248 6 D C 1.310 177.626 176.300 0.026 0.000 1.174 6 D CA 1.705 55.725 54.000 0.035 0.000 0.883 6 D CB 0.705 41.530 40.800 0.042 0.000 1.149 6 D HN 0.369 nan 8.370 nan 0.000 0.488 7 G N 2.992 111.802 108.800 0.016 0.000 2.143 7 G HA2 -0.284 3.678 3.960 0.003 0.000 0.249 7 G HA3 -0.284 3.678 3.960 0.003 0.000 0.249 7 G C 0.197 175.101 174.900 0.007 0.000 0.981 7 G CA 0.059 45.165 45.100 0.010 0.000 0.665 7 G HN 0.534 nan 8.290 nan 0.000 0.528 8 K N 0.362 120.768 120.400 0.009 0.000 2.159 8 K HA 0.511 4.833 4.320 0.003 0.000 0.266 8 K C 0.385 176.986 176.600 0.001 0.000 0.975 8 K CA -0.717 55.574 56.287 0.006 0.000 0.865 8 K CB 1.201 33.708 32.500 0.012 0.000 1.087 8 K HN 0.181 nan 8.250 nan 0.000 0.446 9 R N 2.929 123.428 120.500 -0.003 0.000 2.265 9 R HA 0.439 4.781 4.340 0.003 0.000 0.319 9 R C -0.324 175.971 176.300 -0.008 0.000 1.006 9 R CA -0.325 55.771 56.100 -0.007 0.000 0.880 9 R CB 0.590 30.884 30.300 -0.009 0.000 1.077 9 R HN 0.474 nan 8.270 nan 0.000 0.454 10 I N 4.206 124.770 120.570 -0.010 0.000 2.512 10 I HA 0.170 4.342 4.170 0.003 0.000 0.287 10 I C -0.843 175.266 176.117 -0.013 0.000 1.069 10 I CA -1.093 60.202 61.300 -0.008 0.000 1.056 10 I CB 1.989 39.988 38.000 -0.001 0.000 1.229 10 I HN 0.267 nan 8.210 nan 0.000 0.429 11 L N 8.610 129.825 121.223 -0.013 0.000 2.305 11 L HA 0.594 4.936 4.340 0.003 0.000 0.281 11 L C -0.821 176.046 176.870 -0.004 0.000 1.085 11 L CA -0.174 54.658 54.840 -0.013 0.000 0.813 11 L CB 1.385 43.433 42.059 -0.018 0.000 1.157 11 L HN 0.339 nan 8.230 nan 0.000 0.436 12 V N 5.071 124.980 119.914 -0.008 0.000 2.482 12 V HA 0.483 4.605 4.120 0.003 0.000 0.295 12 V C 0.192 176.285 176.094 -0.002 0.000 1.026 12 V CA -0.488 61.812 62.300 0.000 0.000 0.856 12 V CB 1.706 33.520 31.823 -0.014 0.000 1.001 12 V HN 0.980 nan 8.190 nan 0.000 0.424 13 S N 2.605 118.305 115.700 0.000 0.000 2.713 13 S HA 0.808 5.280 4.470 0.003 0.000 0.283 13 S C 1.018 175.615 174.600 -0.006 0.000 1.161 13 S CA 0.110 58.301 58.200 -0.015 0.000 0.999 13 S CB 1.600 64.765 63.200 -0.058 0.000 1.039 13 S HN 2.225 nan 8.310 nan 0.000 0.548 14 G N -0.164 108.638 108.800 0.002 0.000 2.141 14 G HA2 -0.208 3.754 3.960 0.003 0.000 0.242 14 G HA3 -0.208 3.754 3.960 0.003 0.000 0.242 14 G C -0.070 174.873 174.900 0.070 0.000 0.982 14 G CA -0.015 45.099 45.100 0.023 0.000 0.662 14 G HN 0.783 nan 8.290 nan 0.000 0.527 15 I N 0.324 120.939 120.570 0.077 0.000 2.533 15 I HA 0.295 4.467 4.170 0.003 0.000 0.284 15 I C 1.396 177.573 176.117 0.101 0.000 1.109 15 I CA -0.223 61.145 61.300 0.115 0.000 1.412 15 I CB 0.981 39.062 38.000 0.135 0.000 1.396 15 I HN 0.100 nan 8.210 nan 0.000 0.543 16 I N 4.460 125.089 120.570 0.099 0.000 4.398 16 I HA 0.062 4.234 4.170 0.003 0.000 0.310 16 I C 0.857 177.000 176.117 0.044 0.000 1.232 16 I CA 0.855 62.199 61.300 0.073 0.000 1.312 16 I CB 0.627 38.680 38.000 0.087 0.000 1.347 16 I HN 0.718 nan 8.210 nan 0.000 0.454 17 T N -2.556 112.018 114.554 0.033 0.000 2.742 17 T HA 0.306 4.658 4.350 0.003 0.000 0.282 17 T C 0.294 174.905 174.700 -0.148 0.000 1.025 17 T CA 0.096 62.171 62.100 -0.041 0.000 1.020 17 T CB 1.121 69.966 68.868 -0.039 0.000 1.317 17 T HN 0.128 nan 8.240 nan 0.000 0.538 18 D N -0.091 120.098 120.400 -0.351 0.000 2.349 18 D HA 0.012 4.654 4.640 0.003 0.000 0.224 18 D C 1.545 177.536 176.300 -0.514 0.000 1.029 18 D CA 0.645 54.116 54.000 -0.882 0.000 0.879 18 D CB -0.324 39.915 40.800 -0.936 0.000 0.906 18 D HN 0.524 nan 8.370 nan 0.000 0.528 19 S N -1.482 114.132 115.700 -0.143 0.000 2.539 19 S HA 0.181 4.652 4.470 0.003 0.000 0.221 19 S C 0.635 175.337 174.600 0.169 0.000 0.987 19 S CA -0.644 57.605 58.200 0.082 0.000 0.929 19 S CB -0.142 63.082 63.200 0.040 0.000 0.832 19 S HN -0.008 nan 8.310 nan 0.000 0.492 20 S N 2.024 117.805 115.700 0.136 0.000 2.546 20 S HA 0.141 4.613 4.470 0.003 0.000 0.290 20 S C 1.544 176.321 174.600 0.296 0.000 1.290 20 S CA -0.255 58.056 58.200 0.186 0.000 1.069 20 S CB 1.048 64.350 63.200 0.169 0.000 0.846 20 S HN 0.314 nan 8.310 nan 0.000 0.495 21 V N 3.783 123.840 119.914 0.238 0.000 2.317 21 V HA -0.329 3.793 4.120 0.003 0.000 0.251 21 V C 2.494 178.730 176.094 0.236 0.000 1.065 21 V CA 2.412 64.858 62.300 0.243 0.000 1.049 21 V CB -1.254 30.663 31.823 0.158 0.000 0.651 21 V HN 1.013 nan 8.190 nan 0.000 0.450 22 A N -0.898 122.027 122.820 0.175 0.000 1.972 22 A HA -0.224 4.098 4.320 0.003 0.000 0.219 22 A C 2.071 179.710 177.584 0.091 0.000 1.169 22 A CA 1.860 53.967 52.037 0.117 0.000 0.635 22 A CB -0.681 18.371 19.000 0.087 0.000 0.810 22 A HN 0.539 nan 8.150 nan 0.000 0.446 23 F N 0.572 120.515 119.950 -0.011 0.000 2.095 23 F HA -0.233 4.295 4.527 0.003 0.000 0.298 23 F C 2.539 178.225 175.800 -0.190 0.000 1.104 23 F CA 2.272 60.197 58.000 -0.125 0.000 1.232 23 F CB -0.316 38.560 39.000 -0.206 0.000 0.987 23 F HN 0.400 nan 8.300 nan 0.000 0.475 24 H N -0.000 119.214 119.070 0.240 0.000 2.389 24 H HA -0.104 4.454 4.556 0.003 0.000 0.299 24 H C 2.506 177.842 175.328 0.013 0.000 1.081 24 H CA 1.956 58.080 56.048 0.127 0.000 1.345 24 H CB -0.557 29.289 29.762 0.140 0.000 1.393 24 H HN 0.340 nan 8.280 nan 0.000 0.520 25 I N 0.972 121.612 120.570 0.116 0.000 2.127 25 I HA -0.273 3.899 4.170 0.003 0.000 0.241 25 I C 2.930 179.031 176.117 -0.027 0.000 1.075 25 I CA 1.098 62.431 61.300 0.054 0.000 1.334 25 I CB -0.406 37.632 38.000 0.063 0.000 1.040 25 I HN 0.155 nan 8.210 nan 0.000 0.405 26 A N 0.804 123.561 122.820 -0.104 0.000 1.892 26 A HA -0.291 4.031 4.320 0.003 0.000 0.218 26 A C 2.465 179.918 177.584 -0.219 0.000 1.188 26 A CA 2.206 54.135 52.037 -0.180 0.000 0.631 26 A CB -0.778 18.064 19.000 -0.264 0.000 0.822 26 A HN 0.415 nan 8.150 nan 0.000 0.447 27 R N -0.458 119.854 120.500 -0.313 0.000 2.073 27 R HA -0.094 4.247 4.340 0.003 0.000 0.234 27 R C 1.906 178.150 176.300 -0.093 0.000 1.134 27 R CA 1.918 57.869 56.100 -0.248 0.000 0.952 27 R CB -0.436 29.701 30.300 -0.271 0.000 0.850 27 R HN 0.302 nan 8.270 nan 0.000 0.433 28 V N 1.227 121.118 119.914 -0.037 0.000 2.427 28 V HA -0.163 3.959 4.120 0.003 0.000 0.248 28 V C 2.533 178.624 176.094 -0.006 0.000 1.051 28 V CA 1.717 64.019 62.300 0.003 0.000 1.048 28 V CB -0.637 31.210 31.823 0.039 0.000 0.666 28 V HN 0.542 nan 8.190 nan 0.000 0.456 29 A N -0.564 122.245 122.820 -0.019 0.000 1.858 29 A HA -0.289 4.033 4.320 0.003 0.000 0.216 29 A C 2.196 179.768 177.584 -0.020 0.000 1.190 29 A CA 1.962 53.992 52.037 -0.011 0.000 0.617 29 A CB -0.535 18.455 19.000 -0.016 0.000 0.827 29 A HN 0.585 nan 8.150 nan 0.000 0.443 30 Q N -0.491 119.281 119.800 -0.047 0.000 2.096 30 Q HA -0.242 4.100 4.340 0.003 0.000 0.204 30 Q C 1.919 177.904 176.000 -0.026 0.000 0.982 30 Q CA 1.837 57.613 55.803 -0.044 0.000 0.850 30 Q CB -0.263 28.431 28.738 -0.073 0.000 0.901 30 Q HN 0.784 nan 8.270 nan 0.000 0.422 31 E N 0.078 120.265 120.200 -0.023 0.000 2.265 31 E HA -0.170 4.182 4.350 0.003 0.000 0.196 31 E C 1.496 178.096 176.600 0.001 0.000 0.996 31 E CA 0.619 57.014 56.400 -0.008 0.000 0.832 31 E CB 0.156 29.855 29.700 -0.002 0.000 0.756 31 E HN 0.237 nan 8.360 nan 0.000 0.491 32 Q N -0.909 118.894 119.800 0.005 0.000 2.247 32 Q HA 0.137 4.479 4.340 0.003 0.000 0.204 32 Q C 0.927 176.939 176.000 0.020 0.000 0.872 32 Q CA 0.580 56.394 55.803 0.017 0.000 0.951 32 Q CB 1.502 30.256 28.738 0.027 0.000 1.099 32 Q HN 0.384 nan 8.270 nan 0.000 0.501 33 G N 0.227 109.032 108.800 0.009 0.000 2.159 33 G HA2 -0.219 3.742 3.960 0.003 0.000 0.227 33 G HA3 -0.219 3.742 3.960 0.003 0.000 0.227 33 G C 0.298 175.202 174.900 0.006 0.000 0.986 33 G CA 0.027 45.133 45.100 0.009 0.000 0.651 33 G HN 0.533 nan 8.290 nan 0.000 0.523 34 A N -0.187 122.634 122.820 0.003 0.000 2.340 34 A HA 0.710 5.032 4.320 0.003 0.000 0.268 34 A C 0.411 177.989 177.584 -0.011 0.000 1.100 34 A CA 0.085 52.122 52.037 -0.000 0.000 0.803 34 A CB 0.389 19.389 19.000 0.000 0.000 1.043 34 A HN 0.527 nan 8.150 nan 0.000 0.488 35 Q N 0.885 120.679 119.800 -0.010 0.000 2.314 35 Q HA 0.526 4.868 4.340 0.003 0.000 0.259 35 Q C -1.359 174.629 176.000 -0.020 0.000 0.951 35 Q CA -0.616 55.178 55.803 -0.016 0.000 0.909 35 Q CB 1.554 30.285 28.738 -0.011 0.000 1.236 35 Q HN 0.502 nan 8.270 nan 0.000 0.444 36 L N 2.207 123.413 121.223 -0.028 0.000 2.344 36 L HA 0.548 4.890 4.340 0.003 0.000 0.272 36 L C -0.478 176.375 176.870 -0.029 0.000 1.035 36 L CA -0.747 54.074 54.840 -0.032 0.000 0.807 36 L CB 1.980 44.011 42.059 -0.048 0.000 1.237 36 L HN 0.394 nan 8.230 nan 0.000 0.442 37 V N 3.507 123.405 119.914 -0.027 0.000 2.540 37 V HA 0.539 4.660 4.120 0.003 0.000 0.302 37 V C -0.214 175.864 176.094 -0.026 0.000 1.035 37 V CA -0.679 61.606 62.300 -0.025 0.000 0.873 37 V CB 1.929 33.738 31.823 -0.022 0.000 0.992 37 V HN 0.483 nan 8.190 nan 0.000 0.428 38 L N 3.868 125.076 121.223 -0.026 0.000 2.334 38 L HA 0.822 5.163 4.340 0.003 0.000 0.273 38 L C 0.280 177.140 176.870 -0.017 0.000 1.013 38 L CA -0.443 54.384 54.840 -0.022 0.000 0.816 38 L CB 2.269 44.315 42.059 -0.023 0.000 1.278 38 L HN 0.787 nan 8.230 nan 0.000 0.431 39 T N -1.338 113.211 114.554 -0.009 0.000 2.908 39 T HA 0.849 5.201 4.350 0.003 0.000 0.290 39 T C -0.237 174.472 174.700 0.015 0.000 1.034 39 T CA -0.704 61.393 62.100 -0.006 0.000 1.010 39 T CB 2.104 70.968 68.868 -0.007 0.000 1.068 39 T HN 0.786 nan 8.240 nan 0.000 0.481 40 G N 0.403 109.218 108.800 0.024 0.000 2.619 40 G HA2 0.554 4.515 3.960 0.003 0.000 0.296 40 G HA3 0.554 4.515 3.960 0.003 0.000 0.296 40 G C -0.517 174.451 174.900 0.114 0.000 1.334 40 G CA -0.904 44.230 45.100 0.057 0.000 0.934 40 G HN 0.654 nan 8.290 nan 0.000 0.476 41 F N 0.628 120.561 119.950 -0.029 0.000 2.202 41 F HA 0.274 4.802 4.527 0.002 0.000 0.279 41 F C 1.461 177.253 175.800 -0.014 0.000 1.077 41 F CA 1.913 59.900 58.000 -0.022 0.000 1.193 41 F CB 0.320 39.297 39.000 -0.039 0.000 1.090 41 F HN 0.455 nan 8.300 nan 0.000 0.516 42 D N -1.045 118.916 120.400 -0.732 0.000 2.403 42 D HA 0.169 4.811 4.640 0.003 0.000 0.280 42 D C 0.425 176.500 176.300 -0.374 0.000 1.091 42 D CA 0.181 53.699 54.000 -0.804 0.000 0.884 42 D CB 0.409 40.357 40.800 -1.421 0.000 1.427 42 D HN 0.169 nan 8.370 nan 0.000 0.504 43 R N 0.934 121.268 120.500 -0.276 0.000 3.559 43 R HA 0.299 4.641 4.340 0.003 0.000 0.273 43 R C 0.574 176.816 176.300 -0.096 0.000 1.423 43 R CA -0.215 55.792 56.100 -0.156 0.000 1.581 43 R CB 0.461 30.685 30.300 -0.126 0.000 1.338 43 R HN 0.097 nan 8.270 nan 0.000 0.667 44 L N 0.507 121.676 121.223 -0.090 0.000 2.141 44 L HA -0.084 4.258 4.340 0.003 0.000 0.209 44 L C 2.344 179.190 176.870 -0.040 0.000 1.094 44 L CA 1.677 56.482 54.840 -0.058 0.000 0.763 44 L CB -0.174 41.849 42.059 -0.059 0.000 0.908 44 L HN 0.343 nan 8.230 nan 0.000 0.437 45 R N -0.939 119.535 120.500 -0.042 0.000 2.066 45 R HA -0.176 4.166 4.340 0.003 0.000 0.232 45 R C 2.200 178.486 176.300 -0.023 0.000 1.131 45 R CA 1.569 57.651 56.100 -0.030 0.000 0.955 45 R CB -0.635 29.646 30.300 -0.031 0.000 0.851 45 R HN 0.218 nan 8.270 nan 0.000 0.432 46 L N 1.265 122.470 121.223 -0.029 0.000 1.990 46 L HA -0.201 4.141 4.340 0.003 0.000 0.213 46 L C 1.972 178.838 176.870 -0.007 0.000 1.072 46 L CA 1.851 56.678 54.840 -0.022 0.000 0.755 46 L CB -0.372 41.669 42.059 -0.030 0.000 0.889 46 L HN 0.144 nan 8.230 nan 0.000 0.432 47 I N -0.832 119.735 120.570 -0.006 0.000 2.286 47 I HA -0.262 3.910 4.170 0.003 0.000 0.248 47 I C 2.547 178.679 176.117 0.025 0.000 1.115 47 I CA 1.225 62.536 61.300 0.018 0.000 1.392 47 I CB -0.388 37.622 38.000 0.017 0.000 1.065 47 I HN 0.434 nan 8.210 nan 0.000 0.418 48 Q N 1.282 121.086 119.800 0.007 0.000 2.050 48 Q HA -0.217 4.124 4.340 0.003 0.000 0.202 48 Q C 2.322 178.334 176.000 0.019 0.000 0.980 48 Q CA 1.681 57.489 55.803 0.008 0.000 0.840 48 Q CB -0.334 28.402 28.738 -0.005 0.000 0.898 48 Q HN 0.231 nan 8.270 nan 0.000 0.424 49 R N -0.081 120.426 120.500 0.012 0.000 2.081 49 R HA -0.106 4.236 4.340 0.003 0.000 0.235 49 R C 1.898 178.216 176.300 0.031 0.000 1.131 49 R CA 1.350 57.458 56.100 0.014 0.000 0.960 49 R CB -0.354 29.946 30.300 -0.000 0.000 0.856 49 R HN 0.348 nan 8.270 nan 0.000 0.436 50 I N 1.140 121.733 120.570 0.038 0.000 2.127 50 I HA -0.239 3.933 4.170 0.003 0.000 0.241 50 I C 2.462 178.698 176.117 0.199 0.000 1.075 50 I CA 2.131 63.472 61.300 0.068 0.000 1.334 50 I CB -1.810 36.224 38.000 0.055 0.000 1.040 50 I HN 0.284 nan 8.210 nan 0.000 0.405 51 T N -2.258 112.394 114.554 0.164 0.000 3.035 51 T HA -0.094 4.258 4.350 0.003 0.000 0.268 51 T C 1.410 176.163 174.700 0.089 0.000 1.109 51 T CA 0.730 62.919 62.100 0.149 0.000 1.119 51 T CB -0.363 68.538 68.868 0.054 0.000 0.900 51 T HN 0.175 nan 8.240 nan 0.000 0.503 52 D N 1.358 121.803 120.400 0.075 0.000 2.265 52 D HA -0.053 4.589 4.640 0.003 0.000 0.208 52 D C 2.065 178.403 176.300 0.063 0.000 0.977 52 D CA 0.738 54.767 54.000 0.048 0.000 0.871 52 D CB -0.152 40.668 40.800 0.034 0.000 0.925 52 D HN 0.247 nan 8.370 nan 0.000 0.485 53 R N -0.173 120.404 120.500 0.127 0.000 2.275 53 R HA 0.093 4.435 4.340 0.003 0.000 0.199 53 R C 0.139 176.536 176.300 0.161 0.000 0.989 53 R CA -0.218 55.980 56.100 0.163 0.000 1.016 53 R CB -0.371 30.059 30.300 0.217 0.000 0.918 53 R HN 0.054 nan 8.270 nan 0.000 0.473 54 L N 2.098 123.350 121.223 0.048 0.000 2.483 54 L HA 0.063 4.405 4.340 0.003 0.000 0.276 54 L C -1.234 175.599 176.870 -0.062 0.000 1.213 54 L CA -1.306 53.453 54.840 -0.135 0.000 0.843 54 L CB 0.437 42.359 42.059 -0.228 0.000 1.107 54 L HN 0.063 nan 8.230 nan 0.000 0.487 55 P HA -0.018 nan 4.420 nan 0.000 0.231 55 P C -0.331 176.951 177.300 -0.030 0.000 1.158 55 P CA 0.724 63.805 63.100 -0.032 0.000 0.763 55 P CB 0.353 32.035 31.700 -0.029 0.000 0.805 56 A N -0.404 122.389 122.820 -0.045 0.000 2.587 56 A HA 0.574 4.896 4.320 0.003 0.000 0.293 56 A C -0.896 176.666 177.584 -0.038 0.000 1.087 56 A CA -0.894 51.123 52.037 -0.034 0.000 0.692 56 A CB 1.299 20.278 19.000 -0.034 0.000 1.291 56 A HN -0.085 nan 8.150 nan 0.000 0.407 57 K N 0.413 120.798 120.400 -0.026 0.000 2.295 57 K HA 0.694 5.016 4.320 0.003 0.000 0.270 57 K C -0.211 176.371 176.600 -0.030 0.000 1.011 57 K CA 0.593 56.865 56.287 -0.024 0.000 0.953 57 K CB 0.761 33.252 32.500 -0.016 0.000 0.956 57 K HN 1.448 nan 8.250 nan 0.000 0.477 58 A N 2.521 125.323 122.820 -0.030 0.000 2.427 58 A HA 0.528 4.850 4.320 0.003 0.000 0.298 58 A C -2.712 174.856 177.584 -0.026 0.000 1.036 58 A CA -1.711 50.307 52.037 -0.032 0.000 0.701 58 A CB 0.927 19.899 19.000 -0.045 0.000 1.250 58 A HN 0.676 nan 8.150 nan 0.000 0.412 59 P HA 0.300 nan 4.420 nan 0.000 0.268 59 P C -0.796 176.490 177.300 -0.024 0.000 1.204 59 P CA 0.018 63.105 63.100 -0.022 0.000 0.768 59 P CB 0.661 32.348 31.700 -0.021 0.000 0.842 60 L N 4.600 125.809 121.223 -0.024 0.000 2.313 60 L HA 0.468 4.810 4.340 0.003 0.000 0.283 60 L C -1.256 175.594 176.870 -0.033 0.000 1.013 60 L CA -0.557 54.269 54.840 -0.024 0.000 0.816 60 L CB 0.904 42.952 42.059 -0.019 0.000 1.236 60 L HN 0.080 nan 8.230 nan 0.000 0.419 61 L N 3.893 125.093 121.223 -0.038 0.000 2.342 61 L HA 0.527 4.869 4.340 0.003 0.000 0.271 61 L C -0.062 176.764 176.870 -0.074 0.000 1.008 61 L CA -0.372 54.434 54.840 -0.056 0.000 0.818 61 L CB 1.683 43.711 42.059 -0.050 0.000 1.296 61 L HN 0.639 nan 8.230 nan 0.000 0.427 62 E N 2.124 122.246 120.200 -0.130 0.000 2.259 62 E HA 0.450 4.802 4.350 0.003 0.000 0.281 62 E C -1.479 174.979 176.600 -0.237 0.000 1.037 62 E CA -0.491 55.800 56.400 -0.181 0.000 0.854 62 E CB 0.936 30.480 29.700 -0.261 0.000 1.051 62 E HN 0.439 nan 8.360 nan 0.000 0.409 63 L N 5.429 126.618 121.223 -0.057 0.000 2.518 63 L HA 0.310 4.652 4.340 0.003 0.000 0.262 63 L C -1.649 175.370 176.870 0.249 0.000 0.982 63 L CA -0.553 54.326 54.840 0.066 0.000 0.873 63 L CB 1.671 43.753 42.059 0.037 0.000 1.198 63 L HN 0.445 nan 8.230 nan 0.000 0.427 64 D N 3.733 124.471 120.400 0.563 0.000 2.396 64 D HA 0.147 4.789 4.640 0.003 0.000 0.225 64 D C 0.879 177.225 176.300 0.077 0.000 1.121 64 D CA -0.120 54.083 54.000 0.338 0.000 0.853 64 D CB 1.728 42.788 40.800 0.434 0.000 1.043 64 D HN 0.345 nan 8.370 nan 0.000 0.500 65 V N 4.057 123.919 119.914 -0.087 0.000 2.720 65 V HA -0.192 3.929 4.120 0.003 0.000 0.256 65 V C 2.011 178.011 176.094 -0.156 0.000 1.082 65 V CA 1.663 63.920 62.300 -0.072 0.000 1.101 65 V CB -0.338 31.436 31.823 -0.081 0.000 0.693 65 V HN 0.642 nan 8.190 nan 0.000 0.479 66 Q N -0.755 118.840 119.800 -0.341 0.000 2.472 66 Q HA -0.112 4.230 4.340 0.003 0.000 0.208 66 Q C 1.800 177.708 176.000 -0.153 0.000 0.958 66 Q CA 0.795 56.338 55.803 -0.433 0.000 0.932 66 Q CB -0.114 28.338 28.738 -0.478 0.000 1.007 66 Q HN 0.755 nan 8.270 nan 0.000 0.508 67 N N 0.743 119.354 118.700 -0.148 0.000 2.054 67 N HA -0.233 4.508 4.740 0.003 0.000 0.193 67 N C 0.799 176.251 175.510 -0.095 0.000 1.066 67 N CA 1.991 54.910 53.050 -0.218 0.000 0.853 67 N CB 0.274 38.391 38.487 -0.617 0.000 1.048 67 N HN 0.062 nan 8.380 nan 0.000 0.431 68 E N -2.461 117.715 120.200 -0.039 0.000 3.551 68 E HA -0.152 4.200 4.350 0.003 0.000 0.133 68 E C 0.821 177.438 176.600 0.029 0.000 0.669 68 E CA 0.981 57.397 56.400 0.026 0.000 2.996 68 E CB -1.667 28.051 29.700 0.030 0.000 1.248 68 E HN 0.310 nan 8.360 nan 0.000 0.753 69 E N 0.467 120.666 120.200 -0.001 0.000 2.107 69 E HA -0.118 4.234 4.350 0.003 0.000 0.191 69 E C 1.673 178.351 176.600 0.130 0.000 0.982 69 E CA 1.719 58.145 56.400 0.044 0.000 0.809 69 E CB -0.238 29.479 29.700 0.028 0.000 0.756 69 E HN 0.668 nan 8.360 nan 0.000 0.459 70 H N -0.361 118.725 119.070 0.026 0.000 2.319 70 H HA -0.137 4.421 4.556 0.003 0.000 0.299 70 H C 2.096 177.435 175.328 0.018 0.000 1.092 70 H CA 0.917 56.978 56.048 0.023 0.000 1.302 70 H CB 0.262 30.042 29.762 0.030 0.000 1.373 70 H HN 0.108 nan 8.280 nan 0.000 0.497 71 L N 0.687 122.003 121.223 0.155 0.000 2.046 71 L HA -0.124 4.218 4.340 0.003 0.000 0.208 71 L C 2.725 179.631 176.870 0.059 0.000 1.077 71 L CA 1.648 56.539 54.840 0.086 0.000 0.747 71 L CB -1.355 40.751 42.059 0.078 0.000 0.896 71 L HN 0.273 nan 8.230 nan 0.000 0.432 72 A N -0.854 122.003 122.820 0.062 0.000 1.933 72 A HA -0.165 4.157 4.320 0.003 0.000 0.218 72 A C 2.394 180.002 177.584 0.039 0.000 1.175 72 A CA 1.922 53.985 52.037 0.044 0.000 0.628 72 A CB -0.534 18.491 19.000 0.043 0.000 0.814 72 A HN 0.562 nan 8.150 nan 0.000 0.444 73 S N -1.467 114.264 115.700 0.051 0.000 2.503 73 S HA 0.252 4.724 4.470 0.003 0.000 0.217 73 S C 0.521 175.134 174.600 0.022 0.000 0.999 73 S CA -0.173 58.049 58.200 0.037 0.000 0.914 73 S CB -0.553 62.675 63.200 0.046 0.000 0.782 73 S HN 0.317 nan 8.310 nan 0.000 0.520 74 L N 1.956 123.195 121.223 0.026 0.000 2.456 74 L HA 0.564 4.905 4.340 0.003 0.000 0.272 74 L C 0.785 177.654 176.870 -0.002 0.000 1.189 74 L CA 1.131 55.975 54.840 0.007 0.000 0.846 74 L CB 0.657 42.724 42.059 0.012 0.000 1.111 74 L HN 0.463 nan 8.230 nan 0.000 0.475 75 A N 3.278 126.091 122.820 -0.012 0.000 1.423 75 A HA -0.159 4.163 4.320 0.003 0.000 0.206 75 A C 1.594 179.173 177.584 -0.008 0.000 0.579 75 A CA 0.770 52.798 52.037 -0.015 0.000 1.148 75 A CB -2.355 16.636 19.000 -0.014 0.000 1.449 75 A HN 1.137 nan 8.150 nan 0.000 0.718 76 G N -0.451 108.348 108.800 -0.002 0.000 2.433 76 G HA2 -0.137 3.825 3.960 0.003 0.000 0.216 76 G HA3 -0.137 3.825 3.960 0.003 0.000 0.216 76 G C 1.387 176.284 174.900 -0.005 0.000 1.186 76 G CA 1.465 46.564 45.100 -0.001 0.000 0.779 76 G HN 0.787 nan 8.290 nan 0.000 0.543 77 R N -0.187 120.308 120.500 -0.007 0.000 2.105 77 R HA -0.040 4.302 4.340 0.003 0.000 0.239 77 R C 2.631 178.921 176.300 -0.017 0.000 1.135 77 R CA 1.314 57.405 56.100 -0.014 0.000 0.967 77 R CB -0.601 29.686 30.300 -0.022 0.000 0.861 77 R HN 0.373 nan 8.270 nan 0.000 0.442 78 V N 0.842 120.746 119.914 -0.016 0.000 2.591 78 V HA -0.153 3.969 4.120 0.003 0.000 0.249 78 V C 2.362 178.448 176.094 -0.014 0.000 1.053 78 V CA 2.319 64.609 62.300 -0.018 0.000 1.068 78 V CB -0.181 31.629 31.823 -0.021 0.000 0.689 78 V HN 0.495 nan 8.190 nan 0.000 0.462 79 T N -2.046 112.501 114.554 -0.011 0.000 2.821 79 T HA -0.212 4.140 4.350 0.003 0.000 0.267 79 T C 1.855 176.551 174.700 -0.008 0.000 1.046 79 T CA 1.770 63.865 62.100 -0.008 0.000 1.139 79 T CB -0.550 68.315 68.868 -0.005 0.000 0.871 79 T HN 0.731 nan 8.240 nan 0.000 0.454 80 E N 1.377 121.572 120.200 -0.008 0.000 2.049 80 E HA -0.177 4.175 4.350 0.003 0.000 0.198 80 E C 2.463 179.057 176.600 -0.010 0.000 1.007 80 E CA 1.351 57.746 56.400 -0.008 0.000 0.809 80 E CB -0.600 29.095 29.700 -0.008 0.000 0.749 80 E HN 0.674 nan 8.360 nan 0.000 0.450 81 A N 1.162 123.974 122.820 -0.013 0.000 1.972 81 A HA -0.148 4.173 4.320 0.003 0.000 0.219 81 A C 2.189 179.766 177.584 -0.013 0.000 1.169 81 A CA 1.666 53.694 52.037 -0.014 0.000 0.635 81 A CB -0.702 18.287 19.000 -0.018 0.000 0.810 81 A HN 0.587 nan 8.150 nan 0.000 0.446 82 I N -5.262 115.302 120.570 -0.011 0.000 4.070 82 I HA 0.519 4.691 4.170 0.003 0.000 0.328 82 I C 0.769 176.882 176.117 -0.008 0.000 1.298 82 I CA 0.372 61.665 61.300 -0.010 0.000 1.173 82 I CB 0.073 38.066 38.000 -0.011 0.000 1.051 82 I HN 0.412 nan 8.210 nan 0.000 0.409 83 G N 2.196 110.992 108.800 -0.007 0.000 3.225 83 G HA2 0.168 4.130 3.960 0.003 0.000 0.686 83 G HA3 0.168 4.130 3.960 0.003 0.000 0.686 83 G C -0.105 174.793 174.900 -0.003 0.000 1.105 83 G CA -0.544 44.553 45.100 -0.005 0.000 0.831 83 G HN 0.784 nan 8.290 nan 0.000 0.578 84 A N 1.069 123.887 122.820 -0.002 0.000 2.587 84 A HA 0.630 4.952 4.320 0.003 0.000 0.233 84 A C 2.194 179.778 177.584 0.000 0.000 1.049 84 A CA 2.445 54.482 52.037 -0.000 0.000 0.754 84 A CB 0.032 19.033 19.000 0.000 0.000 0.977 84 A HN 2.999 nan 8.150 nan 0.000 0.509 85 G N 1.613 110.414 108.800 0.002 0.000 2.212 85 G HA2 -0.290 3.672 3.960 0.003 0.000 0.266 85 G HA3 -0.290 3.672 3.960 0.003 0.000 0.266 85 G C 0.086 174.987 174.900 0.002 0.000 0.978 85 G CA 0.682 45.784 45.100 0.003 0.000 0.632 85 G HN 1.036 nan 8.290 nan 0.000 0.537 86 N N 0.193 118.893 118.700 0.000 0.000 2.430 86 N HA 0.596 5.338 4.740 0.003 0.000 0.292 86 N C -0.211 175.298 175.510 -0.002 0.000 1.051 86 N CA -0.519 52.530 53.050 -0.001 0.000 0.917 86 N CB 1.292 39.778 38.487 -0.003 0.000 1.164 86 N HN 0.202 nan 8.380 nan 0.000 0.484 87 K N 1.204 121.604 120.400 -0.001 0.000 2.295 87 K HA 0.469 4.791 4.320 0.003 0.000 0.239 87 K C -0.592 176.003 176.600 -0.009 0.000 0.991 87 K CA -0.798 55.486 56.287 -0.004 0.000 0.845 87 K CB 1.710 34.212 32.500 0.003 0.000 1.197 87 K HN 0.233 nan 8.250 nan 0.000 0.441 88 L N 1.901 123.114 121.223 -0.017 0.000 2.485 88 L HA -0.021 4.321 4.340 0.003 0.000 0.275 88 L C 0.625 177.484 176.870 -0.018 0.000 1.207 88 L CA 0.365 55.193 54.840 -0.021 0.000 0.855 88 L CB 0.320 42.359 42.059 -0.034 0.000 1.114 88 L HN 0.701 nan 8.230 nan 0.000 0.485 89 D N 1.384 121.776 120.400 -0.013 0.000 2.423 89 D HA 0.164 4.806 4.640 0.003 0.000 0.212 89 D C 0.623 176.918 176.300 -0.008 0.000 1.060 89 D CA 0.406 54.401 54.000 -0.009 0.000 0.872 89 D CB 1.230 42.028 40.800 -0.004 0.000 1.012 89 D HN 0.656 nan 8.370 nan 0.000 0.503 90 G N 0.256 109.051 108.800 -0.009 0.000 2.719 90 G HA2 0.510 4.472 3.960 0.003 0.000 0.298 90 G HA3 0.510 4.472 3.960 0.003 0.000 0.298 90 G C -1.412 173.483 174.900 -0.008 0.000 1.411 90 G CA -0.321 44.778 45.100 -0.001 0.000 0.991 90 G HN -0.078 nan 8.290 nan 0.000 0.509 91 V N 1.230 121.143 119.914 -0.001 0.000 2.623 91 V HA 0.556 4.677 4.120 0.003 0.000 0.304 91 V C -0.544 175.578 176.094 0.046 0.000 1.054 91 V CA -0.741 61.559 62.300 0.000 0.000 0.882 91 V CB 1.920 33.718 31.823 -0.041 0.000 1.002 91 V HN 0.640 nan 8.190 nan 0.000 0.424 92 V N 4.193 124.143 119.914 0.060 0.000 2.378 92 V HA 0.405 4.526 4.120 0.003 0.000 0.288 92 V C -0.301 175.881 176.094 0.146 0.000 1.016 92 V CA -0.588 61.776 62.300 0.106 0.000 0.840 92 V CB 1.459 33.325 31.823 0.072 0.000 0.994 92 V HN 0.894 nan 8.190 nan 0.000 0.431 93 H N 3.857 123.005 119.070 0.129 0.000 2.594 93 H HA 0.412 4.969 4.556 0.003 0.000 0.304 93 H C -0.380 175.021 175.328 0.123 0.000 1.068 93 H CA 0.028 56.167 56.048 0.152 0.000 1.308 93 H CB 1.642 31.600 29.762 0.327 0.000 1.409 93 H HN 0.590 nan 8.280 nan 0.000 0.460 94 S N 7.021 122.701 115.700 -0.033 0.000 2.327 94 S HA 0.367 4.839 4.470 0.003 0.000 0.203 94 S C -0.613 173.949 174.600 -0.064 0.000 1.326 94 S CA -0.514 57.702 58.200 0.027 0.000 1.248 94 S CB -0.662 62.573 63.200 0.058 0.000 1.199 94 S HN 0.587 nan 8.310 nan 0.000 0.422 95 I N 1.662 122.106 120.570 -0.211 0.000 2.466 95 I HA 0.705 4.877 4.170 0.003 0.000 0.289 95 I C 0.327 176.470 176.117 0.042 0.000 1.026 95 I CA -0.643 60.542 61.300 -0.192 0.000 1.078 95 I CB 2.159 39.857 38.000 -0.504 0.000 1.249 95 I HN 0.465 nan 8.210 nan 0.000 0.429 96 G N 5.032 113.897 108.800 0.109 0.000 2.698 96 G HA2 0.741 4.703 3.960 0.003 0.000 0.293 96 G HA3 0.741 4.703 3.960 0.003 0.000 0.293 96 G C -2.109 172.961 174.900 0.283 0.000 1.437 96 G CA -0.436 44.777 45.100 0.188 0.000 0.852 96 G HN 0.365 nan 8.290 nan 0.000 0.499 97 F N 0.771 120.769 119.950 0.079 0.000 2.680 97 F HA 0.711 5.239 4.527 0.001 0.000 0.315 97 F C -1.729 174.126 175.800 0.092 0.000 1.099 97 F CA -0.994 57.050 58.000 0.074 0.000 1.033 97 F CB 2.328 41.338 39.000 0.016 0.000 1.285 97 F HN 0.605 nan 8.300 nan 0.000 0.457 98 M N 8.879 128.048 119.600 -0.718 0.000 2.165 98 M HA 0.579 5.061 4.480 0.003 0.000 0.283 98 M C -2.648 173.127 176.300 -0.875 0.000 0.978 98 M CA -2.340 52.637 55.300 -0.539 0.000 0.948 98 M CB 1.801 34.344 32.600 -0.094 0.000 1.599 98 M HN 0.284 nan 8.290 nan 0.000 0.450 99 P HA 0.159 nan 4.420 nan 0.000 0.293 99 P C -0.834 176.374 177.300 -0.153 0.000 1.285 99 P CA -0.072 62.828 63.100 -0.332 0.000 0.775 99 P CB 0.372 32.038 31.700 -0.057 0.000 1.351 100 Q N -1.464 118.307 119.800 -0.048 0.000 2.333 100 Q HA 0.234 4.575 4.340 0.003 0.000 0.266 100 Q C 1.510 177.505 176.000 -0.007 0.000 1.053 100 Q CA -0.292 55.505 55.803 -0.010 0.000 0.890 100 Q CB -0.456 28.289 28.738 0.012 0.000 1.337 100 Q HN 0.548 nan 8.270 nan 0.000 0.474 101 T N -1.665 112.899 114.554 0.016 0.000 2.544 101 T HA -0.161 4.191 4.350 0.003 0.000 0.264 101 T C 1.015 175.754 174.700 0.066 0.000 1.096 101 T CA 1.005 63.131 62.100 0.043 0.000 1.181 101 T CB -1.230 67.676 68.868 0.063 0.000 0.864 101 T HN 0.890 nan 8.240 nan 0.000 0.415 102 G N 2.950 111.818 108.800 0.113 0.000 2.900 102 G HA2 0.128 4.090 3.960 0.003 0.000 0.335 102 G HA3 0.128 4.090 3.960 0.003 0.000 0.335 102 G C -0.094 174.930 174.900 0.206 0.000 0.194 102 G CA 0.686 45.937 45.100 0.252 0.000 1.227 102 G HN 1.265 nan 8.290 nan 0.000 0.354 103 M N 0.175 119.925 119.600 0.250 0.000 7.311 103 M HA 0.064 4.546 4.480 0.003 0.000 0.110 103 M C 0.735 177.070 176.300 0.058 0.000 0.480 103 M CA 0.638 56.009 55.300 0.118 0.000 1.311 103 M CB -0.867 31.759 32.600 0.043 0.000 0.422 103 M HN 1.880 nan 8.290 nan 0.000 0.584 104 G N 1.173 109.959 108.800 -0.024 0.000 2.630 104 G HA2 0.376 4.338 3.960 0.003 0.000 0.236 104 G HA3 0.376 4.338 3.960 0.003 0.000 0.236 104 G C 1.065 175.961 174.900 -0.006 0.000 1.248 104 G CA -0.002 45.073 45.100 -0.042 0.000 0.844 104 G HN 0.934 nan 8.290 nan 0.000 0.588 105 I N 0.419 120.987 120.570 -0.004 0.000 2.074 105 I HA -0.216 3.956 4.170 0.003 0.000 0.238 105 I C 0.904 177.017 176.117 -0.007 0.000 1.037 105 I CA 1.649 62.940 61.300 -0.015 0.000 1.301 105 I CB -0.201 37.798 38.000 -0.002 0.000 1.016 105 I HN 0.404 nan 8.210 nan 0.000 0.400 106 N N -1.698 117.023 118.700 0.035 0.000 3.126 106 N HA 0.221 4.963 4.740 0.003 0.000 0.233 106 N C -2.906 172.664 175.510 0.099 0.000 1.069 106 N CA -1.091 51.992 53.050 0.054 0.000 1.071 106 N CB 1.345 39.863 38.487 0.052 0.000 1.683 106 N HN -0.308 nan 8.380 nan 0.000 0.586 107 P HA 0.054 nan 4.420 nan 0.000 0.258 107 P C 0.829 178.258 177.300 0.215 0.000 1.187 107 P CA -0.055 63.121 63.100 0.128 0.000 0.767 107 P CB -0.026 31.758 31.700 0.140 0.000 0.770 108 F N 4.701 124.667 119.950 0.026 0.000 2.076 108 F HA -0.327 4.202 4.527 0.004 0.000 0.294 108 F C 1.526 177.603 175.800 0.462 0.000 1.078 108 F CA 1.920 59.977 58.000 0.095 0.000 1.247 108 F CB -0.636 38.186 39.000 -0.298 0.000 0.984 108 F HN 0.201 nan 8.300 nan 0.000 0.491 109 F N 0.514 120.598 119.950 0.223 0.000 2.451 109 F HA -0.100 4.429 4.527 0.002 0.000 0.299 109 F C 2.106 177.949 175.800 0.072 0.000 1.101 109 F CA 1.173 59.244 58.000 0.118 0.000 1.436 109 F CB -1.027 38.064 39.000 0.152 0.000 1.074 109 F HN 0.061 nan 8.300 nan 0.000 0.553 110 D N -0.382 120.183 120.400 0.275 0.000 2.350 110 D HA 0.148 4.789 4.640 0.003 0.000 0.213 110 D C 0.974 177.317 176.300 0.072 0.000 1.031 110 D CA 0.227 54.316 54.000 0.150 0.000 0.861 110 D CB -0.113 40.766 40.800 0.131 0.000 0.926 110 D HN 0.027 nan 8.370 nan 0.000 0.520 111 A N 2.812 125.667 122.820 0.058 0.000 2.484 111 A HA 0.329 4.651 4.320 0.003 0.000 0.268 111 A C -2.045 175.425 177.584 -0.190 0.000 1.114 111 A CA -0.878 51.097 52.037 -0.103 0.000 0.780 111 A CB -0.025 18.812 19.000 -0.272 0.000 1.061 111 A HN -0.053 nan 8.150 nan 0.000 0.505 112 P HA -0.009 nan 4.420 nan 0.000 0.272 112 P C 0.243 177.433 177.300 -0.184 0.000 1.223 112 P CA -0.087 62.944 63.100 -0.116 0.000 0.784 112 P CB 0.479 32.138 31.700 -0.069 0.000 0.923 113 Y N 2.709 122.864 120.300 -0.243 0.000 2.256 113 Y HA -0.213 4.339 4.550 0.003 0.000 0.288 113 Y C 2.466 178.247 175.900 -0.199 0.000 1.155 113 Y CA 2.094 60.032 58.100 -0.270 0.000 1.203 113 Y CB -1.013 37.327 38.460 -0.201 0.000 0.980 113 Y HN 0.474 nan 8.280 nan 0.000 0.530 114 A N -0.023 122.674 122.820 -0.204 0.000 1.940 114 A HA -0.224 4.098 4.320 0.003 0.000 0.219 114 A C 1.989 179.418 177.584 -0.259 0.000 1.176 114 A CA 2.150 54.057 52.037 -0.217 0.000 0.631 114 A CB -0.728 18.220 19.000 -0.087 0.000 0.814 114 A HN 0.511 nan 8.150 nan 0.000 0.446 115 D N -0.387 119.869 120.400 -0.239 0.000 2.103 115 D HA -0.069 4.573 4.640 0.003 0.000 0.199 115 D C 2.165 178.294 176.300 -0.284 0.000 0.978 115 D CA 1.418 55.298 54.000 -0.199 0.000 0.829 115 D CB -0.636 40.067 40.800 -0.161 0.000 0.981 115 D HN 0.197 nan 8.370 nan 0.000 0.464 116 V N 0.982 120.612 119.914 -0.474 0.000 2.282 116 V HA -0.264 3.858 4.120 0.003 0.000 0.249 116 V C 2.615 178.444 176.094 -0.440 0.000 1.057 116 V CA 2.077 64.065 62.300 -0.520 0.000 1.032 116 V CB -0.719 30.595 31.823 -0.849 0.000 0.645 116 V HN 0.194 nan 8.190 nan 0.000 0.447 117 S N -0.825 114.423 115.700 -0.754 0.000 2.368 117 S HA -0.276 4.196 4.470 0.003 0.000 0.225 117 S C 2.109 176.587 174.600 -0.204 0.000 1.030 117 S CA 2.149 59.986 58.200 -0.606 0.000 0.999 117 S CB -0.266 62.412 63.200 -0.870 0.000 0.844 117 S HN 0.623 nan 8.310 nan 0.000 0.459 118 K N 0.210 120.528 120.400 -0.136 0.000 2.032 118 K HA -0.063 4.259 4.320 0.003 0.000 0.209 118 K C 2.174 178.843 176.600 0.116 0.000 1.048 118 K CA 1.563 57.873 56.287 0.038 0.000 0.927 118 K CB -0.949 31.599 32.500 0.079 0.000 0.712 118 K HN 0.423 nan 8.250 nan 0.000 0.441 119 G N 1.100 109.935 108.800 0.059 0.000 2.440 119 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 119 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 119 G C 1.504 176.483 174.900 0.132 0.000 1.154 119 G CA 1.130 46.288 45.100 0.097 0.000 0.767 119 G HN 0.306 nan 8.290 nan 0.000 0.552 120 I N -0.488 120.140 120.570 0.096 0.000 2.353 120 I HA -0.098 4.074 4.170 0.003 0.000 0.248 120 I C 2.523 178.765 176.117 0.207 0.000 1.119 120 I CA 0.760 62.140 61.300 0.133 0.000 1.417 120 I CB -0.353 37.706 38.000 0.098 0.000 1.078 120 I HN 0.141 nan 8.210 nan 0.000 0.421 121 H N 1.814 120.917 119.070 0.054 0.000 2.251 121 H HA -0.194 4.364 4.556 0.003 0.000 0.294 121 H C 2.196 177.623 175.328 0.165 0.000 1.078 121 H CA 2.157 58.256 56.048 0.085 0.000 1.246 121 H CB -0.337 29.420 29.762 -0.009 0.000 1.358 121 H HN 0.236 nan 8.280 nan 0.000 0.488 122 I N -0.447 120.261 120.570 0.230 0.000 2.286 122 I HA -0.187 3.985 4.170 0.003 0.000 0.245 122 I C 2.483 178.734 176.117 0.224 0.000 1.104 122 I CA 1.304 62.672 61.300 0.113 0.000 1.397 122 I CB -0.145 37.879 38.000 0.041 0.000 1.072 122 I HN 0.122 nan 8.210 nan 0.000 0.417 123 S N -0.032 115.807 115.700 0.232 0.000 2.446 123 S HA 0.163 4.635 4.470 0.003 0.000 0.225 123 S C 1.724 176.439 174.600 0.191 0.000 1.016 123 S CA 0.922 59.257 58.200 0.225 0.000 0.943 123 S CB 0.283 63.579 63.200 0.161 0.000 0.786 123 S HN 0.520 nan 8.310 nan 0.000 0.508 124 A N -0.266 122.667 122.820 0.189 0.000 1.989 124 A HA 0.346 4.668 4.320 0.003 0.000 0.201 124 A C 1.636 179.329 177.584 0.180 0.000 1.720 124 A CA -0.021 52.092 52.037 0.127 0.000 0.956 124 A CB -0.942 18.130 19.000 0.120 0.000 1.094 124 A HN 0.377 nan 8.150 nan 0.000 0.561 125 Y N 2.416 122.791 120.300 0.126 0.000 2.242 125 Y HA -0.191 4.361 4.550 0.004 0.000 0.291 125 Y C 2.689 178.684 175.900 0.158 0.000 1.137 125 Y CA 2.137 60.304 58.100 0.113 0.000 1.181 125 Y CB -0.060 38.432 38.460 0.053 0.000 0.989 125 Y HN 0.404 nan 8.280 nan 0.000 0.527 126 S N -1.013 114.877 115.700 0.317 0.000 2.440 126 S HA -0.303 4.169 4.470 0.003 0.000 0.238 126 S C 1.867 176.545 174.600 0.131 0.000 1.010 126 S CA 1.243 59.592 58.200 0.248 0.000 0.972 126 S CB -1.261 62.150 63.200 0.351 0.000 0.774 126 S HN 0.665 nan 8.310 nan 0.000 0.501 127 Y N 2.444 122.642 120.300 -0.170 0.000 2.200 127 Y HA 0.074 4.625 4.550 0.003 0.000 0.290 127 Y C 2.641 178.414 175.900 -0.213 0.000 1.137 127 Y CA 0.829 58.706 58.100 -0.372 0.000 1.163 127 Y CB -0.879 37.255 38.460 -0.544 0.000 0.988 127 Y HN 0.348 nan 8.280 nan 0.000 0.518 128 A N -1.063 121.630 122.820 -0.212 0.000 1.898 128 A HA -0.143 4.179 4.320 0.003 0.000 0.216 128 A C 2.412 179.795 177.584 -0.335 0.000 1.181 128 A CA 1.793 53.652 52.037 -0.297 0.000 0.620 128 A CB -1.099 17.684 19.000 -0.361 0.000 0.819 128 A HN 0.456 nan 8.150 nan 0.000 0.442 129 S N -0.173 115.304 115.700 -0.371 0.000 2.353 129 S HA -0.221 4.251 4.470 0.003 0.000 0.222 129 S C 2.081 176.604 174.600 -0.128 0.000 1.035 129 S CA 1.930 60.006 58.200 -0.206 0.000 1.025 129 S CB -0.452 62.711 63.200 -0.062 0.000 0.902 129 S HN 0.572 nan 8.310 nan 0.000 0.440 130 M N 0.961 120.492 119.600 -0.114 0.000 2.108 130 M HA -0.150 4.332 4.480 0.003 0.000 0.261 130 M C 2.527 178.709 176.300 -0.198 0.000 1.066 130 M CA 1.593 56.826 55.300 -0.112 0.000 1.107 130 M CB -0.686 31.885 32.600 -0.047 0.000 1.356 130 M HN 0.420 nan 8.290 nan 0.000 0.406 131 A N 0.282 122.916 122.820 -0.309 0.000 1.933 131 A HA -0.196 4.125 4.320 0.003 0.000 0.218 131 A C 2.173 179.618 177.584 -0.231 0.000 1.175 131 A CA 1.893 53.744 52.037 -0.309 0.000 0.628 131 A CB -0.656 18.121 19.000 -0.371 0.000 0.814 131 A HN 0.464 nan 8.150 nan 0.000 0.444 132 K N -0.184 120.107 120.400 -0.182 0.000 2.002 132 K HA -0.123 4.199 4.320 0.003 0.000 0.209 132 K C 2.164 178.701 176.600 -0.106 0.000 1.048 132 K CA 1.379 57.591 56.287 -0.125 0.000 0.930 132 K CB -0.389 32.054 32.500 -0.095 0.000 0.714 132 K HN 0.333 nan 8.250 nan 0.000 0.438 133 A N 0.860 123.626 122.820 -0.090 0.000 1.978 133 A HA -0.107 4.215 4.320 0.003 0.000 0.220 133 A C 1.996 179.530 177.584 -0.085 0.000 1.170 133 A CA 1.427 53.428 52.037 -0.061 0.000 0.636 133 A CB -0.299 18.680 19.000 -0.036 0.000 0.810 133 A HN 0.378 nan 8.150 nan 0.000 0.448 134 L N -1.683 119.461 121.223 -0.130 0.000 2.575 134 L HA 0.200 4.542 4.340 0.003 0.000 0.228 134 L C 2.126 178.873 176.870 -0.205 0.000 1.075 134 L CA -0.038 54.719 54.840 -0.137 0.000 0.867 134 L CB -0.131 41.855 42.059 -0.121 0.000 1.097 134 L HN 0.257 nan 8.230 nan 0.000 0.485 135 L N 0.800 121.826 121.223 -0.329 0.000 2.079 135 L HA -0.154 4.188 4.340 0.003 0.000 0.210 135 L C -0.355 176.166 176.870 -0.581 0.000 1.081 135 L CA 1.529 55.996 54.840 -0.622 0.000 0.752 135 L CB -1.363 40.102 42.059 -0.990 0.000 0.896 135 L HN 0.227 nan 8.230 nan 0.000 0.433 136 P HA -0.152 nan 4.420 nan 0.000 0.221 136 P C 1.011 178.315 177.300 0.007 0.000 1.145 136 P CA 1.347 64.448 63.100 0.001 0.000 0.795 136 P CB -0.138 31.579 31.700 0.027 0.000 0.775 137 I N -6.142 114.398 120.570 -0.050 0.000 3.637 137 I HA 0.361 4.533 4.170 0.003 0.000 0.342 137 I C 0.051 176.145 176.117 -0.040 0.000 1.545 137 I CA -0.264 61.020 61.300 -0.026 0.000 1.126 137 I CB -0.468 37.517 38.000 -0.024 0.000 1.375 137 I HN -0.274 nan 8.210 nan 0.000 0.467 138 M N 1.212 120.779 119.600 -0.055 0.000 2.508 138 M HA 0.448 4.930 4.480 0.003 0.000 0.327 138 M C -0.551 175.760 176.300 0.017 0.000 1.160 138 M CA -0.576 54.699 55.300 -0.042 0.000 0.980 138 M CB 1.626 34.167 32.600 -0.099 0.000 1.693 138 M HN 0.128 nan 8.290 nan 0.000 0.452 139 N N 2.407 121.115 118.700 0.013 0.000 2.529 139 N HA 0.363 5.104 4.740 0.003 0.000 0.278 139 N C -2.536 172.995 175.510 0.035 0.000 1.146 139 N CA -1.308 51.758 53.050 0.027 0.000 0.980 139 N CB 0.192 38.685 38.487 0.010 0.000 1.124 139 N HN 0.245 nan 8.380 nan 0.000 0.458 140 P HA 0.021 nan 4.420 nan 0.000 0.266 140 P C 0.850 178.157 177.300 0.011 0.000 1.186 140 P CA 0.739 63.860 63.100 0.035 0.000 0.767 140 P CB 0.349 32.062 31.700 0.022 0.000 0.820 141 G N 1.066 109.869 108.800 0.005 0.000 2.176 141 G HA2 -0.161 3.800 3.960 0.003 0.000 0.253 141 G HA3 -0.161 3.800 3.960 0.003 0.000 0.253 141 G C 0.638 175.532 174.900 -0.010 0.000 0.979 141 G CA -0.136 44.955 45.100 -0.015 0.000 0.641 141 G HN 0.897 nan 8.290 nan 0.000 0.530 142 G N -0.623 108.178 108.800 0.002 0.000 2.651 142 G HA2 0.578 4.540 3.960 0.003 0.000 0.260 142 G HA3 0.578 4.540 3.960 0.003 0.000 0.260 142 G C 0.059 174.959 174.900 -0.000 0.000 1.216 142 G CA 0.863 45.962 45.100 -0.003 0.000 0.913 142 G HN 1.409 nan 8.290 nan 0.000 0.535 143 S N -0.928 114.772 115.700 -0.001 0.000 2.614 143 S HA 0.539 5.010 4.470 0.003 0.000 0.275 143 S C -0.800 173.808 174.600 0.014 0.000 1.161 143 S CA -0.752 57.456 58.200 0.013 0.000 0.969 143 S CB 0.694 63.907 63.200 0.023 0.000 1.059 143 S HN 0.460 nan 8.310 nan 0.000 0.482 144 I N 4.380 124.965 120.570 0.026 0.000 2.378 144 I HA 0.566 4.738 4.170 0.003 0.000 0.291 144 I C -0.816 175.390 176.117 0.148 0.000 0.992 144 I CA -0.918 60.408 61.300 0.043 0.000 1.154 144 I CB 1.916 39.886 38.000 -0.050 0.000 1.315 144 I HN 0.316 nan 8.210 nan 0.000 0.448 145 V N 4.712 124.734 119.914 0.179 0.000 2.588 145 V HA 0.750 4.872 4.120 0.003 0.000 0.304 145 V C 0.328 176.582 176.094 0.267 0.000 1.042 145 V CA -0.497 61.908 62.300 0.176 0.000 0.877 145 V CB 1.729 33.611 31.823 0.099 0.000 0.996 145 V HN 0.902 nan 8.190 nan 0.000 0.425 146 G N 3.517 112.402 108.800 0.142 0.000 2.511 146 G HA2 0.693 4.655 3.960 0.003 0.000 0.318 146 G HA3 0.693 4.655 3.960 0.003 0.000 0.318 146 G C -0.919 173.978 174.900 -0.005 0.000 1.210 146 G CA -0.854 44.297 45.100 0.085 0.000 0.969 146 G HN 0.382 nan 8.290 nan 0.000 0.484 147 M N 1.398 121.045 119.600 0.078 0.000 2.209 147 M HA 0.408 4.890 4.480 0.003 0.000 0.355 147 M C -0.935 175.344 176.300 -0.034 0.000 1.171 147 M CA -0.820 54.504 55.300 0.041 0.000 1.069 147 M CB 1.236 33.897 32.600 0.101 0.000 1.622 147 M HN 0.622 nan 8.290 nan 0.000 0.459 148 D N 2.595 122.946 120.400 -0.082 0.000 2.493 148 D HA 0.744 5.385 4.640 0.003 0.000 0.239 148 D C -1.635 174.635 176.300 -0.049 0.000 1.049 148 D CA -0.194 53.708 54.000 -0.163 0.000 1.008 148 D CB 1.703 42.357 40.800 -0.243 0.000 1.398 148 D HN 0.329 nan 8.370 nan 0.000 0.513 149 F N -0.334 119.547 119.950 -0.115 0.000 2.588 149 F HA 0.482 5.010 4.527 0.002 0.000 0.314 149 F C -0.516 175.256 175.800 -0.046 0.000 1.069 149 F CA -1.335 56.600 58.000 -0.108 0.000 0.931 149 F CB 0.784 39.672 39.000 -0.186 0.000 1.260 149 F HN 0.058 nan 8.300 nan 0.000 0.465 150 D N 3.634 124.241 120.400 0.345 0.000 2.389 150 D HA 0.217 4.859 4.640 0.003 0.000 0.263 150 D C -2.018 174.452 176.300 0.283 0.000 1.255 150 D CA -1.749 52.420 54.000 0.281 0.000 0.914 150 D CB 0.920 41.919 40.800 0.333 0.000 1.116 150 D HN 0.424 nan 8.370 nan 0.000 0.502 151 P HA 0.100 nan 4.420 nan 0.000 0.276 151 P C 0.500 177.841 177.300 0.067 0.000 1.585 151 P CA -0.128 63.033 63.100 0.101 0.000 1.162 151 P CB 0.150 31.820 31.700 -0.051 0.000 1.556 152 S N -0.608 115.136 115.700 0.073 0.000 2.481 152 S HA 0.069 4.540 4.470 0.003 0.000 0.231 152 S C 0.929 175.544 174.600 0.024 0.000 0.996 152 S CA 0.038 58.264 58.200 0.044 0.000 0.942 152 S CB -0.398 62.832 63.200 0.051 0.000 0.768 152 S HN 0.114 nan 8.310 nan 0.000 0.520 153 R N 0.642 121.161 120.500 0.032 0.000 2.621 153 R HA 0.716 5.058 4.340 0.003 0.000 0.292 153 R C -0.498 175.810 176.300 0.013 0.000 0.969 153 R CA -0.416 55.687 56.100 0.005 0.000 0.887 153 R CB 1.787 32.081 30.300 -0.010 0.000 1.180 153 R HN 0.241 nan 8.270 nan 0.000 0.450 154 A N 3.946 126.746 122.820 -0.033 0.000 2.406 154 A HA 0.504 4.826 4.320 0.003 0.000 0.243 154 A C 0.259 177.827 177.584 -0.027 0.000 1.082 154 A CA -0.032 51.968 52.037 -0.062 0.000 0.786 154 A CB 0.328 19.232 19.000 -0.159 0.000 1.029 154 A HN 0.824 nan 8.150 nan 0.000 0.495 155 M N -0.624 118.969 119.600 -0.012 0.000 2.644 155 M HA 0.617 5.099 4.480 0.003 0.000 0.273 155 M C -3.073 173.224 176.300 -0.004 0.000 1.253 155 M CA -1.896 53.421 55.300 0.028 0.000 0.852 155 M CB 1.012 33.685 32.600 0.123 0.000 1.708 155 M HN 0.268 nan 8.290 nan 0.000 0.471 156 P HA 0.482 nan 4.420 nan 0.000 0.272 156 P C 0.277 177.528 177.300 -0.082 0.000 1.223 156 P CA 0.964 64.032 63.100 -0.053 0.000 0.784 156 P CB 1.010 32.679 31.700 -0.052 0.000 0.923 157 A N 0.953 123.699 122.820 -0.124 0.000 1.710 157 A HA -0.339 3.983 4.320 0.003 0.000 0.225 157 A C 1.623 179.067 177.584 -0.234 0.000 0.527 157 A CA 1.658 53.555 52.037 -0.233 0.000 1.123 157 A CB -2.900 15.861 19.000 -0.398 0.000 1.445 157 A HN 0.517 nan 8.150 nan 0.000 0.714 158 Y N 0.975 121.272 120.300 -0.005 0.000 2.421 158 Y HA -0.072 4.480 4.550 0.003 0.000 0.292 158 Y C 1.868 177.844 175.900 0.126 0.000 1.136 158 Y CA 0.991 59.127 58.100 0.060 0.000 1.255 158 Y CB -0.283 38.199 38.460 0.036 0.000 0.991 158 Y HN 0.654 nan 8.280 nan 0.000 0.552 159 N N -1.113 117.688 118.700 0.168 0.000 1.405 159 N HA -0.368 4.373 4.740 0.003 0.000 0.142 159 N C 1.035 176.610 175.510 0.108 0.000 0.378 159 N CA 2.278 55.371 53.050 0.072 0.000 1.141 159 N CB -1.591 36.990 38.487 0.157 0.000 1.420 159 N HN 0.512 nan 8.380 nan 0.000 0.427 160 W N 0.499 121.999 121.300 0.333 0.000 2.425 160 W HA 0.080 4.743 4.660 0.004 0.000 0.277 160 W C 2.672 179.309 176.519 0.196 0.000 1.231 160 W CA 0.686 58.185 57.345 0.257 0.000 1.248 160 W CB -0.286 29.251 29.460 0.127 0.000 1.117 160 W HN 0.348 nan 8.180 nan 0.000 0.568 161 M N 0.216 120.057 119.600 0.401 0.000 2.175 161 M HA -0.145 4.336 4.480 0.003 0.000 0.264 161 M C 1.948 178.410 176.300 0.270 0.000 1.063 161 M CA 1.970 57.476 55.300 0.344 0.000 1.119 161 M CB -0.997 31.868 32.600 0.442 0.000 1.377 161 M HN -0.211 nan 8.290 nan 0.000 0.415 162 T N -0.388 114.384 114.554 0.364 0.000 2.684 162 T HA -0.128 4.224 4.350 0.003 0.000 0.267 162 T C 1.862 176.595 174.700 0.055 0.000 1.036 162 T CA 1.787 64.010 62.100 0.204 0.000 1.148 162 T CB -0.667 68.373 68.868 0.287 0.000 0.863 162 T HN 0.243 nan 8.240 nan 0.000 0.436 163 V N 1.901 121.892 119.914 0.129 0.000 2.287 163 V HA -0.216 3.906 4.120 0.003 0.000 0.248 163 V C 2.940 179.124 176.094 0.149 0.000 1.053 163 V CA 1.749 64.148 62.300 0.165 0.000 1.027 163 V CB -1.323 30.695 31.823 0.326 0.000 0.646 163 V HN 0.558 nan 8.190 nan 0.000 0.447 164 A N -0.397 122.521 122.820 0.162 0.000 1.908 164 A HA -0.219 4.103 4.320 0.003 0.000 0.218 164 A C 2.284 179.852 177.584 -0.026 0.000 1.181 164 A CA 1.769 53.867 52.037 0.101 0.000 0.627 164 A CB -0.393 18.678 19.000 0.118 0.000 0.818 164 A HN 0.431 nan 8.150 nan 0.000 0.445 165 K N 0.272 120.567 120.400 -0.175 0.000 2.062 165 K HA -0.013 4.309 4.320 0.003 0.000 0.205 165 K C 2.288 178.771 176.600 -0.194 0.000 1.051 165 K CA 1.360 57.450 56.287 -0.328 0.000 0.941 165 K CB -0.753 31.265 32.500 -0.803 0.000 0.719 165 K HN 0.483 nan 8.250 nan 0.000 0.440 166 S N 1.603 117.240 115.700 -0.106 0.000 2.365 166 S HA -0.189 4.283 4.470 0.003 0.000 0.225 166 S C 2.186 176.787 174.600 0.003 0.000 1.039 166 S CA 1.469 59.650 58.200 -0.032 0.000 1.033 166 S CB -0.372 62.837 63.200 0.015 0.000 0.887 166 S HN 0.452 nan 8.310 nan 0.000 0.447 167 A N 1.626 124.468 122.820 0.036 0.000 1.908 167 A HA -0.052 4.270 4.320 0.003 0.000 0.218 167 A C 2.106 179.711 177.584 0.035 0.000 1.181 167 A CA 1.284 53.362 52.037 0.067 0.000 0.627 167 A CB -0.763 18.300 19.000 0.106 0.000 0.818 167 A HN 0.465 nan 8.150 nan 0.000 0.445 168 L N -0.459 120.745 121.223 -0.031 0.000 2.056 168 L HA -0.177 4.165 4.340 0.003 0.000 0.207 168 L C 2.391 179.170 176.870 -0.151 0.000 1.078 168 L CA 2.195 56.972 54.840 -0.106 0.000 0.749 168 L CB -0.633 41.317 42.059 -0.182 0.000 0.901 168 L HN 0.534 nan 8.230 nan 0.000 0.433 169 E N -0.802 119.316 120.200 -0.136 0.000 2.110 169 E HA -0.228 4.124 4.350 0.003 0.000 0.193 169 E C 2.225 178.796 176.600 -0.049 0.000 0.988 169 E CA 1.458 57.782 56.400 -0.126 0.000 0.804 169 E CB 0.001 29.640 29.700 -0.100 0.000 0.745 169 E HN 0.387 nan 8.360 nan 0.000 0.458 170 S N -0.011 115.702 115.700 0.021 0.000 2.371 170 S HA -0.095 4.376 4.470 0.003 0.000 0.224 170 S C 2.116 176.856 174.600 0.233 0.000 1.029 170 S CA 0.565 58.837 58.200 0.120 0.000 0.978 170 S CB -0.001 63.300 63.200 0.169 0.000 0.833 170 S HN 0.047 nan 8.310 nan 0.000 0.466 171 V N 2.773 122.794 119.914 0.178 0.000 2.332 171 V HA -0.194 3.928 4.120 0.003 0.000 0.248 171 V C 2.408 178.632 176.094 0.216 0.000 1.055 171 V CA 2.194 64.625 62.300 0.219 0.000 1.038 171 V CB -1.133 30.768 31.823 0.131 0.000 0.651 171 V HN 0.613 nan 8.190 nan 0.000 0.450 172 N N 0.441 119.176 118.700 0.058 0.000 2.094 172 N HA -0.222 4.520 4.740 0.003 0.000 0.191 172 N C 1.927 177.473 175.510 0.060 0.000 1.023 172 N CA 1.771 54.843 53.050 0.038 0.000 0.857 172 N CB -0.226 38.134 38.487 -0.213 0.000 1.013 172 N HN 0.411 nan 8.380 nan 0.000 0.426 173 R N -1.527 118.963 120.500 -0.016 0.000 2.115 173 R HA 0.008 4.350 4.340 0.003 0.000 0.226 173 R C 1.681 177.858 176.300 -0.204 0.000 1.100 173 R CA 1.146 57.163 56.100 -0.139 0.000 0.980 173 R CB -0.247 29.897 30.300 -0.261 0.000 0.875 173 R HN 0.280 nan 8.270 nan 0.000 0.445 174 F N -0.385 119.583 119.950 0.031 0.000 2.163 174 F HA -0.132 4.397 4.527 0.003 0.000 0.297 174 F C 2.275 178.094 175.800 0.033 0.000 1.094 174 F CA 0.799 58.817 58.000 0.031 0.000 1.290 174 F CB -0.496 38.521 39.000 0.028 0.000 1.017 174 F HN -0.239 nan 8.300 nan 0.000 0.483 175 V N 0.140 120.186 119.914 0.221 0.000 2.392 175 V HA -0.326 3.796 4.120 0.003 0.000 0.249 175 V C 2.601 178.748 176.094 0.089 0.000 1.059 175 V CA 1.691 64.064 62.300 0.122 0.000 1.051 175 V CB -1.417 30.482 31.823 0.126 0.000 0.658 175 V HN 0.365 nan 8.190 nan 0.000 0.455 176 A N 0.102 122.972 122.820 0.083 0.000 1.940 176 A HA -0.265 4.057 4.320 0.003 0.000 0.219 176 A C 2.389 180.001 177.584 0.046 0.000 1.176 176 A CA 2.052 54.117 52.037 0.048 0.000 0.631 176 A CB -0.477 18.531 19.000 0.013 0.000 0.814 176 A HN 0.550 nan 8.150 nan 0.000 0.446 177 R N -0.634 119.895 120.500 0.048 0.000 2.066 177 R HA -0.092 4.250 4.340 0.003 0.000 0.232 177 R C 2.101 178.453 176.300 0.087 0.000 1.131 177 R CA 1.314 57.447 56.100 0.055 0.000 0.955 177 R CB -0.320 30.022 30.300 0.070 0.000 0.851 177 R HN 0.482 nan 8.270 nan 0.000 0.432 178 E N 0.905 121.173 120.200 0.112 0.000 2.051 178 E HA -0.157 4.195 4.350 0.003 0.000 0.192 178 E C 2.018 178.739 176.600 0.201 0.000 0.991 178 E CA 1.490 57.976 56.400 0.143 0.000 0.799 178 E CB -0.349 29.420 29.700 0.115 0.000 0.748 178 E HN 0.347 nan 8.360 nan 0.000 0.449 179 A N 1.172 124.065 122.820 0.121 0.000 1.972 179 A HA -0.048 4.274 4.320 0.003 0.000 0.219 179 A C 2.486 180.176 177.584 0.177 0.000 1.169 179 A CA 1.747 53.850 52.037 0.110 0.000 0.635 179 A CB -1.027 17.985 19.000 0.020 0.000 0.810 179 A HN 0.332 nan 8.150 nan 0.000 0.446 180 G N 0.012 108.883 108.800 0.118 0.000 2.450 180 G HA2 -0.246 3.716 3.960 0.003 0.000 0.220 180 G HA3 -0.246 3.716 3.960 0.003 0.000 0.220 180 G C 1.607 176.551 174.900 0.073 0.000 1.130 180 G CA 1.111 46.258 45.100 0.079 0.000 0.760 180 G HN 0.619 nan 8.290 nan 0.000 0.557 181 K N -0.634 119.812 120.400 0.078 0.000 2.148 181 K HA -0.045 4.277 4.320 0.003 0.000 0.204 181 K C 1.772 178.289 176.600 -0.139 0.000 1.050 181 K CA 0.925 57.182 56.287 -0.051 0.000 0.942 181 K CB -0.191 32.242 32.500 -0.112 0.000 0.724 181 K HN 0.473 nan 8.250 nan 0.000 0.446 182 Y N 0.016 120.311 120.300 -0.008 0.000 2.490 182 Y HA 0.127 4.679 4.550 0.003 0.000 0.281 182 Y C 1.423 177.315 175.900 -0.013 0.000 1.174 182 Y CA 0.384 58.477 58.100 -0.011 0.000 1.295 182 Y CB 0.376 38.828 38.460 -0.014 0.000 1.062 182 Y HN 0.225 nan 8.280 nan 0.000 0.522 183 G N 0.291 109.161 108.800 0.116 0.000 2.143 183 G HA2 -0.259 3.703 3.960 0.003 0.000 0.248 183 G HA3 -0.259 3.703 3.960 0.003 0.000 0.248 183 G C -0.287 174.650 174.900 0.061 0.000 0.991 183 G CA 0.250 45.387 45.100 0.062 0.000 0.689 183 G HN 0.145 nan 8.290 nan 0.000 0.522 184 V N 0.453 120.419 119.914 0.087 0.000 2.435 184 V HA 0.577 4.698 4.120 0.003 0.000 0.290 184 V C 0.896 177.011 176.094 0.035 0.000 1.030 184 V CA -0.870 61.458 62.300 0.046 0.000 0.881 184 V CB 1.532 33.365 31.823 0.017 0.000 0.983 184 V HN 0.407 nan 8.190 nan 0.000 0.445 185 R N 2.150 122.663 120.500 0.023 0.000 2.490 185 R HA 0.575 4.916 4.340 0.003 0.000 0.278 185 R C -0.060 176.262 176.300 0.037 0.000 1.069 185 R CA -0.019 56.097 56.100 0.027 0.000 1.080 185 R CB 1.183 31.497 30.300 0.023 0.000 1.030 185 R HN 0.705 nan 8.270 nan 0.000 0.491 186 S N 1.524 117.257 115.700 0.054 0.000 2.647 186 S HA 0.505 4.977 4.470 0.003 0.000 0.300 186 S C -1.323 173.332 174.600 0.091 0.000 1.129 186 S CA -0.789 57.476 58.200 0.108 0.000 1.029 186 S CB 0.441 63.722 63.200 0.134 0.000 1.007 186 S HN 0.690 nan 8.310 nan 0.000 0.484 187 N N 2.297 121.051 118.700 0.091 0.000 2.525 187 N HA 0.656 5.398 4.740 0.003 0.000 0.270 187 N C -2.017 173.458 175.510 -0.059 0.000 1.321 187 N CA -0.784 52.267 53.050 0.002 0.000 0.797 187 N CB 1.011 39.497 38.487 -0.001 0.000 1.529 187 N HN 0.341 nan 8.380 nan 0.000 0.491 188 L N 0.915 122.051 121.223 -0.146 0.000 2.334 188 L HA 0.600 4.942 4.340 0.003 0.000 0.273 188 L C -0.876 175.882 176.870 -0.187 0.000 1.013 188 L CA -0.932 53.782 54.840 -0.210 0.000 0.816 188 L CB 1.912 43.792 42.059 -0.298 0.000 1.278 188 L HN 0.341 nan 8.230 nan 0.000 0.431 189 V N 2.453 122.278 119.914 -0.149 0.000 2.334 189 V HA 0.633 4.755 4.120 0.003 0.000 0.281 189 V C 0.192 176.186 176.094 -0.166 0.000 1.016 189 V CA -0.886 61.331 62.300 -0.138 0.000 0.832 189 V CB 1.344 33.148 31.823 -0.032 0.000 0.999 189 V HN 0.852 nan 8.190 nan 0.000 0.439 190 A N 4.845 127.485 122.820 -0.299 0.000 2.310 190 A HA 0.790 5.112 4.320 0.003 0.000 0.300 190 A C 0.483 178.029 177.584 -0.064 0.000 1.269 190 A CA -0.007 51.894 52.037 -0.226 0.000 0.909 190 A CB 0.247 18.960 19.000 -0.478 0.000 1.144 190 A HN 1.140 nan 8.150 nan 0.000 0.540 191 A N 2.641 125.455 122.820 -0.010 0.000 2.295 191 A HA 0.769 5.091 4.320 0.003 0.000 0.318 191 A C 0.841 178.265 177.584 -0.265 0.000 1.134 191 A CA 0.057 52.082 52.037 -0.020 0.000 0.827 191 A CB 0.504 19.550 19.000 0.076 0.000 1.136 191 A HN 1.404 nan 8.150 nan 0.000 0.493 192 G N 0.206 108.535 108.800 -0.785 0.000 2.653 192 G HA2 0.512 4.474 3.960 0.003 0.000 0.265 192 G HA3 0.512 4.474 3.960 0.003 0.000 0.265 192 G C -2.486 171.887 174.900 -0.878 0.000 1.237 192 G CA -1.214 42.850 45.100 -1.727 0.000 0.946 192 G HN 0.591 nan 8.290 nan 0.000 0.522 193 P HA 0.238 nan 4.420 nan 0.000 0.271 193 P C -0.748 176.622 177.300 0.117 0.000 1.220 193 P CA 0.088 62.975 63.100 -0.354 0.000 0.768 193 P CB 1.232 32.704 31.700 -0.381 0.000 0.848 194 I N 3.907 124.509 120.570 0.054 0.000 2.509 194 I HA 0.267 4.438 4.170 0.003 0.000 0.293 194 I C 0.937 177.067 176.117 0.022 0.000 1.020 194 I CA -1.031 60.303 61.300 0.056 0.000 1.088 194 I CB 1.933 39.966 38.000 0.056 0.000 1.267 194 I HN 0.183 nan 8.210 nan 0.000 0.430 195 R N 3.457 123.954 120.500 -0.005 0.000 3.247 195 R HA 0.190 4.532 4.340 0.003 0.000 0.212 195 R C 0.072 176.379 176.300 0.012 0.000 1.604 195 R CA -0.048 56.053 56.100 0.002 0.000 1.279 195 R CB -0.508 29.783 30.300 -0.014 0.000 1.277 195 R HN 0.536 nan 8.270 nan 0.000 0.669 196 T N 1.130 115.705 114.554 0.034 0.000 2.849 196 T HA 0.159 4.511 4.350 0.003 0.000 0.284 196 T C 1.925 176.651 174.700 0.044 0.000 1.004 196 T CA -0.541 61.590 62.100 0.052 0.000 1.021 196 T CB 0.997 69.909 68.868 0.074 0.000 1.013 196 T HN 0.412 nan 8.240 nan 0.000 0.527 197 L N 1.870 123.119 121.223 0.044 0.000 2.012 197 L HA -0.146 4.196 4.340 0.003 0.000 0.210 197 L C 2.676 179.574 176.870 0.047 0.000 1.073 197 L CA 2.093 56.954 54.840 0.036 0.000 0.748 197 L CB -0.816 41.260 42.059 0.029 0.000 0.891 197 L HN 0.871 nan 8.230 nan 0.000 0.431 198 A N -0.475 122.385 122.820 0.067 0.000 1.917 198 A HA -0.283 4.039 4.320 0.003 0.000 0.219 198 A C 2.150 179.771 177.584 0.062 0.000 1.182 198 A CA 2.086 54.168 52.037 0.076 0.000 0.633 198 A CB -0.435 18.629 19.000 0.107 0.000 0.819 198 A HN 0.451 nan 8.150 nan 0.000 0.448 199 M N 0.127 119.765 119.600 0.064 0.000 2.132 199 M HA -0.067 4.415 4.480 0.003 0.000 0.263 199 M C 2.295 178.613 176.300 0.030 0.000 1.065 199 M CA 1.853 57.186 55.300 0.055 0.000 1.122 199 M CB -1.800 30.838 32.600 0.062 0.000 1.365 199 M HN 0.419 nan 8.290 nan 0.000 0.411 200 S N 1.016 116.731 115.700 0.026 0.000 2.383 200 S HA -0.018 4.454 4.470 0.003 0.000 0.227 200 S C 2.153 176.760 174.600 0.012 0.000 1.026 200 S CA 1.121 59.330 58.200 0.014 0.000 0.981 200 S CB -0.474 62.733 63.200 0.010 0.000 0.818 200 S HN 0.549 nan 8.310 nan 0.000 0.472 201 A N 2.281 125.112 122.820 0.018 0.000 1.877 201 A HA -0.080 4.242 4.320 0.003 0.000 0.216 201 A C 2.006 179.594 177.584 0.007 0.000 1.186 201 A CA 1.288 53.335 52.037 0.016 0.000 0.620 201 A CB -0.656 18.360 19.000 0.026 0.000 0.822 201 A HN 0.394 nan 8.150 nan 0.000 0.443 202 I N 0.353 120.925 120.570 0.003 0.000 2.163 202 I HA -0.196 3.976 4.170 0.003 0.000 0.243 202 I C 2.714 178.814 176.117 -0.027 0.000 1.085 202 I CA 1.875 63.163 61.300 -0.021 0.000 1.347 202 I CB -1.612 36.359 38.000 -0.047 0.000 1.044 202 I HN 0.362 nan 8.210 nan 0.000 0.408 203 V N 0.563 120.466 119.914 -0.018 0.000 2.759 203 V HA 0.023 4.145 4.120 0.003 0.000 0.256 203 V C 2.084 178.173 176.094 -0.010 0.000 1.080 203 V CA 1.792 64.082 62.300 -0.016 0.000 1.101 203 V CB -1.173 30.647 31.823 -0.005 0.000 0.698 203 V HN 0.361 nan 8.190 nan 0.000 0.477 204 G N -0.410 108.387 108.800 -0.005 0.000 2.920 204 G HA2 0.366 4.327 3.960 0.003 0.000 0.208 204 G HA3 0.366 4.327 3.960 0.003 0.000 0.208 204 G C 1.225 176.122 174.900 -0.004 0.000 1.159 204 G CA 0.358 45.456 45.100 -0.002 0.000 0.784 204 G HN 1.681 nan 8.290 nan 0.000 0.535 205 G N -1.155 107.640 108.800 -0.008 0.000 2.134 205 G HA2 0.052 4.014 3.960 0.003 0.000 0.209 205 G HA3 0.052 4.014 3.960 0.003 0.000 0.209 205 G C 1.186 176.083 174.900 -0.004 0.000 0.993 205 G CA 0.828 45.923 45.100 -0.008 0.000 0.669 205 G HN 1.013 nan 8.290 nan 0.000 0.519 206 A N -0.643 122.176 122.820 -0.002 0.000 1.940 206 A HA 0.290 4.612 4.320 0.003 0.000 0.219 206 A C 1.964 179.550 177.584 0.003 0.000 1.176 206 A CA 2.011 54.051 52.037 0.005 0.000 0.631 206 A CB -0.131 18.876 19.000 0.012 0.000 0.814 206 A HN 0.953 nan 8.150 nan 0.000 0.446 207 L N -1.390 119.828 121.223 -0.009 0.000 2.741 207 L HA 0.431 4.773 4.340 0.003 0.000 0.237 207 L C 0.867 177.729 176.870 -0.014 0.000 1.178 207 L CA 0.935 55.768 54.840 -0.012 0.000 0.973 207 L CB -0.393 41.650 42.059 -0.028 0.000 1.255 207 L HN 0.664 nan 8.230 nan 0.000 0.498 208 G N -0.689 108.105 108.800 -0.011 0.000 2.570 208 G HA2 -0.141 3.820 3.960 0.003 0.000 0.686 208 G HA3 -0.141 3.820 3.960 0.003 0.000 0.686 208 G C 0.306 175.196 174.900 -0.016 0.000 1.257 208 G CA -0.099 44.995 45.100 -0.010 0.000 0.846 208 G HN 0.026 nan 8.290 nan 0.000 0.627 209 E N 0.313 120.505 120.200 -0.012 0.000 2.028 209 E HA -0.098 4.253 4.350 0.003 0.000 0.191 209 E C 2.438 179.025 176.600 -0.020 0.000 0.988 209 E CA 2.442 58.834 56.400 -0.013 0.000 0.799 209 E CB -0.079 29.616 29.700 -0.008 0.000 0.755 209 E HN 0.579 nan 8.360 nan 0.000 0.447 210 E N 0.861 121.049 120.200 -0.021 0.000 2.110 210 E HA -0.102 4.250 4.350 0.003 0.000 0.193 210 E C 2.064 178.636 176.600 -0.045 0.000 0.988 210 E CA 1.267 57.650 56.400 -0.027 0.000 0.804 210 E CB -1.241 28.446 29.700 -0.022 0.000 0.745 210 E HN 0.303 nan 8.360 nan 0.000 0.458 211 A N 1.616 124.404 122.820 -0.054 0.000 1.883 211 A HA -0.090 4.231 4.320 0.003 0.000 0.217 211 A C 2.568 180.094 177.584 -0.097 0.000 1.186 211 A CA 2.345 54.328 52.037 -0.090 0.000 0.624 211 A CB -1.418 17.529 19.000 -0.089 0.000 0.822 211 A HN 0.400 nan 8.150 nan 0.000 0.444 212 G N -0.876 107.886 108.800 -0.064 0.000 2.402 212 G HA2 0.059 4.020 3.960 0.003 0.000 0.216 212 G HA3 0.059 4.020 3.960 0.003 0.000 0.216 212 G C 1.757 176.634 174.900 -0.038 0.000 1.162 212 G CA 1.399 46.469 45.100 -0.051 0.000 0.777 212 G HN 0.834 nan 8.290 nan 0.000 0.539 213 A N 0.598 123.400 122.820 -0.031 0.000 1.908 213 A HA -0.153 4.169 4.320 0.003 0.000 0.218 213 A C 2.338 179.909 177.584 -0.021 0.000 1.181 213 A CA 2.091 54.116 52.037 -0.020 0.000 0.627 213 A CB -0.472 18.518 19.000 -0.017 0.000 0.818 213 A HN 0.467 nan 8.150 nan 0.000 0.445 214 Q N -0.656 119.120 119.800 -0.041 0.000 2.046 214 Q HA -0.050 4.292 4.340 0.003 0.000 0.200 214 Q C 2.049 178.030 176.000 -0.032 0.000 0.975 214 Q CA 1.497 57.275 55.803 -0.043 0.000 0.836 214 Q CB -0.276 28.416 28.738 -0.075 0.000 0.896 214 Q HN 0.732 nan 8.270 nan 0.000 0.428 215 I N 0.411 120.941 120.570 -0.067 0.000 2.394 215 I HA -0.278 3.893 4.170 0.003 0.000 0.251 215 I C 2.521 178.651 176.117 0.022 0.000 1.136 215 I CA 1.059 62.336 61.300 -0.038 0.000 1.425 215 I CB -0.182 37.759 38.000 -0.098 0.000 1.079 215 I HN 0.319 nan 8.210 nan 0.000 0.425 216 Q N 1.094 120.901 119.800 0.012 0.000 2.119 216 Q HA -0.159 4.183 4.340 0.003 0.000 0.201 216 Q C 2.355 178.386 176.000 0.051 0.000 0.972 216 Q CA 1.320 57.141 55.803 0.030 0.000 0.847 216 Q CB 0.079 28.827 28.738 0.016 0.000 0.903 216 Q HN 0.488 nan 8.270 nan 0.000 0.433 217 L N 0.333 121.581 121.223 0.041 0.000 2.056 217 L HA -0.179 4.163 4.340 0.003 0.000 0.207 217 L C 2.421 179.343 176.870 0.088 0.000 1.078 217 L CA 0.528 55.399 54.840 0.051 0.000 0.749 217 L CB -0.489 41.588 42.059 0.030 0.000 0.901 217 L HN 0.421 nan 8.230 nan 0.000 0.433 218 L N 0.324 121.611 121.223 0.106 0.000 1.994 218 L HA -0.241 4.101 4.340 0.003 0.000 0.208 218 L C 2.318 179.339 176.870 0.251 0.000 1.071 218 L CA 2.024 56.975 54.840 0.184 0.000 0.745 218 L CB -0.675 41.499 42.059 0.192 0.000 0.892 218 L HN 0.363 nan 8.230 nan 0.000 0.431 219 E N -0.164 120.140 120.200 0.173 0.000 2.085 219 E HA -0.263 4.089 4.350 0.003 0.000 0.194 219 E C 1.940 178.682 176.600 0.237 0.000 0.994 219 E CA 1.846 58.359 56.400 0.188 0.000 0.801 219 E CB -0.007 29.765 29.700 0.120 0.000 0.743 219 E HN 0.648 nan 8.360 nan 0.000 0.453 220 E N -0.190 120.110 120.200 0.166 0.000 2.046 220 E HA -0.106 4.246 4.350 0.003 0.000 0.190 220 E C 2.257 178.950 176.600 0.154 0.000 0.982 220 E CA 0.851 57.337 56.400 0.144 0.000 0.800 220 E CB -0.220 29.534 29.700 0.090 0.000 0.756 220 E HN 0.298 nan 8.360 nan 0.000 0.449 221 G N 1.184 110.069 108.800 0.141 0.000 2.432 221 G HA2 -0.217 3.745 3.960 0.003 0.000 0.219 221 G HA3 -0.217 3.745 3.960 0.003 0.000 0.219 221 G C 0.205 175.168 174.900 0.106 0.000 1.135 221 G CA -0.090 45.065 45.100 0.092 0.000 0.767 221 G HN 0.140 nan 8.290 nan 0.000 0.550 222 W N 0.908 122.214 121.300 0.011 0.000 2.238 222 W HA 0.405 5.067 4.660 0.003 0.000 0.321 222 W C 0.796 177.375 176.519 0.100 0.000 1.293 222 W CA 0.884 58.228 57.345 -0.001 0.000 1.204 222 W CB 1.089 30.508 29.460 -0.068 0.000 1.167 222 W HN 0.444 nan 8.180 nan 0.000 0.553 223 D N 0.382 121.025 120.400 0.406 0.000 2.954 223 D HA -0.276 4.366 4.640 0.003 0.000 0.238 223 D C 1.507 177.912 176.300 0.174 0.000 0.925 223 D CA 1.706 55.905 54.000 0.333 0.000 1.960 223 D CB -1.270 39.712 40.800 0.304 0.000 1.294 223 D HN 0.530 nan 8.370 nan 0.000 0.616 224 Q N 0.315 120.187 119.800 0.121 0.000 2.030 224 Q HA -0.065 4.276 4.340 0.003 0.000 0.204 224 Q C 2.275 178.282 176.000 0.013 0.000 0.986 224 Q CA 1.666 57.503 55.803 0.055 0.000 0.843 224 Q CB -0.136 28.624 28.738 0.037 0.000 0.904 224 Q HN 0.393 nan 8.270 nan 0.000 0.420 225 R N 0.568 121.045 120.500 -0.038 0.000 2.075 225 R HA 0.036 4.378 4.340 0.003 0.000 0.232 225 R C 0.727 176.969 176.300 -0.098 0.000 1.126 225 R CA 0.539 56.570 56.100 -0.116 0.000 0.963 225 R CB -0.372 29.777 30.300 -0.251 0.000 0.858 225 R HN 0.130 nan 8.270 nan 0.000 0.435 226 A N 2.536 125.325 122.820 -0.052 0.000 2.540 226 A HA 0.046 4.368 4.320 0.003 0.000 0.264 226 A C -1.713 175.904 177.584 0.054 0.000 1.080 226 A CA -0.792 51.269 52.037 0.040 0.000 0.776 226 A CB 0.057 19.193 19.000 0.227 0.000 1.011 226 A HN 0.071 nan 8.150 nan 0.000 0.514 227 P HA -0.121 nan 4.420 nan 0.000 0.225 227 P C 0.820 178.153 177.300 0.056 0.000 1.148 227 P CA 1.109 64.225 63.100 0.026 0.000 0.779 227 P CB -0.012 31.691 31.700 0.005 0.000 0.780 228 I N -6.504 114.123 120.570 0.095 0.000 4.009 228 I HA 0.503 4.675 4.170 0.003 0.000 0.331 228 I C 0.570 176.769 176.117 0.137 0.000 1.462 228 I CA -0.385 60.977 61.300 0.103 0.000 1.117 228 I CB -0.198 37.866 38.000 0.108 0.000 1.091 228 I HN -0.086 nan 8.210 nan 0.000 0.410 229 G N 1.450 110.351 108.800 0.168 0.000 2.814 229 G HA2 -0.269 3.693 3.960 0.003 0.000 0.677 229 G HA3 -0.269 3.693 3.960 0.003 0.000 0.677 229 G C -1.303 173.820 174.900 0.372 0.000 1.429 229 G CA -0.185 45.041 45.100 0.211 0.000 0.868 229 G HN 0.531 nan 8.290 nan 0.000 0.553 230 W N 2.049 123.432 121.300 0.138 0.000 2.900 230 W HA 0.560 5.222 4.660 0.003 0.000 0.336 230 W C -0.985 175.575 176.519 0.069 0.000 1.064 230 W CA -0.927 56.505 57.345 0.144 0.000 1.237 230 W CB 2.063 31.701 29.460 0.296 0.000 1.391 230 W HN 0.623 nan 8.180 nan 0.000 0.468 231 N N 6.414 124.740 118.700 -0.623 0.000 2.546 231 N HA 0.085 4.827 4.740 0.003 0.000 0.238 231 N C 1.278 176.270 175.510 -0.862 0.000 0.984 231 N CA -0.261 52.464 53.050 -0.542 0.000 0.935 231 N CB 0.852 39.120 38.487 -0.365 0.000 1.122 231 N HN 0.577 nan 8.380 nan 0.000 0.510 232 M N 1.824 121.098 119.600 -0.544 0.000 2.446 232 M HA -0.054 4.428 4.480 0.003 0.000 0.263 232 M C 0.237 176.411 176.300 -0.211 0.000 1.066 232 M CA 1.418 56.555 55.300 -0.271 0.000 1.087 232 M CB -0.162 32.440 32.600 0.003 0.000 1.406 232 M HN 0.185 nan 8.290 nan 0.000 0.459 233 K N 0.537 120.809 120.400 -0.213 0.000 2.459 233 K HA 0.038 4.360 4.320 0.003 0.000 0.193 233 K C -0.308 176.162 176.600 -0.217 0.000 1.030 233 K CA 0.225 56.414 56.287 -0.162 0.000 1.026 233 K CB 0.103 32.536 32.500 -0.112 0.000 0.809 233 K HN 0.293 nan 8.250 nan 0.000 0.504 234 D N 0.057 120.267 120.400 -0.317 0.000 2.461 234 D HA 0.225 4.867 4.640 0.003 0.000 0.240 234 D C 0.139 176.211 176.300 -0.380 0.000 1.094 234 D CA -0.365 53.437 54.000 -0.329 0.000 0.868 234 D CB 1.440 42.061 40.800 -0.298 0.000 1.062 234 D HN 0.049 nan 8.370 nan 0.000 0.530 235 A N 2.786 125.362 122.820 -0.406 0.000 2.206 235 A HA -0.003 4.318 4.320 0.003 0.000 0.211 235 A C 1.868 179.337 177.584 -0.193 0.000 1.158 235 A CA 0.763 52.612 52.037 -0.313 0.000 0.761 235 A CB -0.203 18.567 19.000 -0.382 0.000 0.801 235 A HN 0.568 nan 8.150 nan 0.000 0.473 236 T N 1.190 115.624 114.554 -0.201 0.000 2.737 236 T HA -0.072 4.280 4.350 0.003 0.000 0.265 236 T C -0.269 174.420 174.700 -0.018 0.000 1.038 236 T CA 1.797 63.860 62.100 -0.063 0.000 1.144 236 T CB -1.028 67.814 68.868 -0.042 0.000 0.866 236 T HN 0.388 nan 8.240 nan 0.000 0.434 237 P HA -0.050 nan 4.420 nan 0.000 0.219 237 P C 1.751 179.104 177.300 0.089 0.000 1.146 237 P CA 0.482 63.594 63.100 0.021 0.000 0.808 237 P CB -0.177 31.520 31.700 -0.004 0.000 0.779 238 V N -0.714 119.259 119.914 0.098 0.000 2.407 238 V HA -0.088 4.034 4.120 0.003 0.000 0.245 238 V C 2.088 178.242 176.094 0.100 0.000 1.041 238 V CA 1.960 64.340 62.300 0.134 0.000 1.040 238 V CB -1.379 30.555 31.823 0.185 0.000 0.671 238 V HN 0.063 nan 8.190 nan 0.000 0.455 239 A N 0.332 123.206 122.820 0.090 0.000 1.917 239 A HA -0.278 4.044 4.320 0.003 0.000 0.219 239 A C 2.272 179.902 177.584 0.077 0.000 1.182 239 A CA 2.483 54.579 52.037 0.098 0.000 0.633 239 A CB -0.630 18.445 19.000 0.124 0.000 0.819 239 A HN 0.665 nan 8.150 nan 0.000 0.448 240 K N -1.310 119.131 120.400 0.068 0.000 2.062 240 K HA -0.048 4.274 4.320 0.003 0.000 0.205 240 K C 2.114 178.754 176.600 0.067 0.000 1.051 240 K CA 1.537 57.859 56.287 0.059 0.000 0.941 240 K CB -0.322 32.206 32.500 0.047 0.000 0.719 240 K HN 0.466 nan 8.250 nan 0.000 0.440 241 T N 1.214 115.814 114.554 0.077 0.000 2.746 241 T HA -0.111 4.241 4.350 0.003 0.000 0.267 241 T C 2.017 176.760 174.700 0.072 0.000 1.039 241 T CA 1.173 63.321 62.100 0.080 0.000 1.142 241 T CB -0.198 68.726 68.868 0.094 0.000 0.866 241 T HN -0.066 nan 8.240 nan 0.000 0.444 242 V N 1.073 121.029 119.914 0.070 0.000 2.287 242 V HA -0.238 3.884 4.120 0.003 0.000 0.248 242 V C 2.851 178.985 176.094 0.067 0.000 1.053 242 V CA 1.517 63.856 62.300 0.066 0.000 1.027 242 V CB -0.919 30.946 31.823 0.070 0.000 0.646 242 V HN 0.603 nan 8.190 nan 0.000 0.447 243 C N 0.226 119.566 119.300 0.067 0.000 2.413 243 C HA -0.099 4.362 4.460 0.003 0.000 0.277 243 C C 3.104 178.147 174.990 0.089 0.000 1.265 243 C CA 0.709 59.768 59.018 0.069 0.000 1.752 243 C CB -1.442 26.334 27.740 0.060 0.000 1.998 243 C HN 0.646 nan 8.230 nan 0.000 0.489 244 A N 0.302 123.177 122.820 0.092 0.000 1.902 244 A HA -0.134 4.188 4.320 0.003 0.000 0.217 244 A C 2.122 179.782 177.584 0.127 0.000 1.181 244 A CA 1.520 53.630 52.037 0.122 0.000 0.623 244 A CB -0.628 18.434 19.000 0.104 0.000 0.818 244 A HN 0.615 nan 8.150 nan 0.000 0.443 245 L N -0.805 120.473 121.223 0.092 0.000 2.083 245 L HA -0.157 4.185 4.340 0.003 0.000 0.209 245 L C 2.385 179.296 176.870 0.068 0.000 1.083 245 L CA 0.977 55.861 54.840 0.074 0.000 0.752 245 L CB -0.411 41.681 42.059 0.056 0.000 0.899 245 L HN 0.370 nan 8.230 nan 0.000 0.433 246 L N -0.726 120.539 121.223 0.069 0.000 2.362 246 L HA -0.082 4.260 4.340 0.003 0.000 0.219 246 L C 1.772 178.678 176.870 0.059 0.000 1.134 246 L CA 0.133 55.006 54.840 0.056 0.000 0.807 246 L CB -0.417 41.673 42.059 0.052 0.000 0.927 246 L HN 0.334 nan 8.230 nan 0.000 0.447 247 S N -1.352 114.404 115.700 0.092 0.000 2.671 247 S HA 0.078 4.550 4.470 0.003 0.000 0.272 247 S C 0.615 175.233 174.600 0.030 0.000 1.174 247 S CA -0.602 57.669 58.200 0.118 0.000 1.004 247 S CB 0.765 64.130 63.200 0.276 0.000 1.077 247 S HN 0.123 nan 8.310 nan 0.000 0.553 248 D N -0.771 119.570 120.400 -0.099 0.000 2.325 248 D HA 0.117 4.758 4.640 0.003 0.000 0.225 248 D C 0.253 176.260 176.300 -0.487 0.000 1.096 248 D CA 0.250 54.066 54.000 -0.306 0.000 0.844 248 D CB -0.197 40.340 40.800 -0.437 0.000 0.925 248 D HN 0.661 nan 8.370 nan 0.000 0.513 249 W N 0.352 121.663 121.300 0.018 0.000 3.139 249 W HA 0.232 4.894 4.660 0.003 0.000 0.260 249 W C 0.764 177.295 176.519 0.021 0.000 1.312 249 W CA -0.094 57.262 57.345 0.019 0.000 1.606 249 W CB 0.421 29.893 29.460 0.020 0.000 1.118 249 W HN -0.160 nan 8.180 nan 0.000 0.675 250 L N 2.478 123.788 121.223 0.145 0.000 2.784 250 L HA 0.248 4.590 4.340 0.003 0.000 0.241 250 L C -1.452 175.437 176.870 0.032 0.000 1.352 250 L CA -1.133 53.764 54.840 0.096 0.000 0.911 250 L CB 0.675 42.793 42.059 0.098 0.000 1.227 250 L HN -0.254 nan 8.230 nan 0.000 0.501 251 P HA -0.027 nan 4.420 nan 0.000 0.236 251 P C 0.883 178.175 177.300 -0.013 0.000 1.177 251 P CA 0.551 63.629 63.100 -0.037 0.000 0.773 251 P CB 0.569 32.218 31.700 -0.085 0.000 0.878 252 A N -0.929 121.894 122.820 0.005 0.000 2.564 252 A HA 0.337 4.658 4.320 0.003 0.000 0.279 252 A C 0.355 177.949 177.584 0.016 0.000 1.232 252 A CA 0.053 52.094 52.037 0.008 0.000 0.950 252 A CB -0.187 18.820 19.000 0.011 0.000 1.138 252 A HN 0.006 nan 8.150 nan 0.000 0.526 253 T N 1.845 116.411 114.554 0.020 0.000 2.791 253 T HA 0.600 4.952 4.350 0.003 0.000 0.288 253 T C -0.441 174.270 174.700 0.017 0.000 0.999 253 T CA -0.090 62.024 62.100 0.023 0.000 0.952 253 T CB 1.185 70.074 68.868 0.035 0.000 0.938 253 T HN 0.395 nan 8.240 nan 0.000 0.444 254 T N -0.602 113.959 114.554 0.011 0.000 2.821 254 T HA 0.632 4.983 4.350 0.003 0.000 0.306 254 T C 0.862 175.559 174.700 -0.004 0.000 1.313 254 T CA -0.326 61.780 62.100 0.009 0.000 1.012 254 T CB 1.425 70.300 68.868 0.012 0.000 1.298 254 T HN 0.841 nan 8.240 nan 0.000 0.502 255 G N 0.648 109.445 108.800 -0.005 0.000 2.203 255 G HA2 -0.179 3.782 3.960 0.003 0.000 0.263 255 G HA3 -0.179 3.782 3.960 0.003 0.000 0.263 255 G C -0.257 174.618 174.900 -0.042 0.000 1.012 255 G CA 0.624 45.707 45.100 -0.028 0.000 0.749 255 G HN 0.954 nan 8.290 nan 0.000 0.512 256 D N -0.843 119.536 120.400 -0.035 0.000 2.525 256 D HA 0.758 5.399 4.640 0.003 0.000 0.249 256 D C 0.111 176.360 176.300 -0.086 0.000 1.072 256 D CA -0.589 53.388 54.000 -0.038 0.000 1.067 256 D CB 1.433 42.230 40.800 -0.006 0.000 1.282 256 D HN 0.118 nan 8.370 nan 0.000 0.587 257 I N 1.698 122.205 120.570 -0.106 0.000 2.478 257 I HA 0.270 4.441 4.170 0.003 0.000 0.287 257 I C -0.577 175.358 176.117 -0.303 0.000 1.042 257 I CA -0.684 60.446 61.300 -0.284 0.000 1.067 257 I CB 2.013 39.750 38.000 -0.438 0.000 1.233 257 I HN 0.139 nan 8.210 nan 0.000 0.431 258 I N 6.105 126.501 120.570 -0.290 0.000 2.336 258 I HA 0.235 4.407 4.170 0.003 0.000 0.292 258 I C -0.639 175.289 176.117 -0.315 0.000 0.991 258 I CA -0.634 60.576 61.300 -0.150 0.000 1.227 258 I CB 0.891 38.878 38.000 -0.022 0.000 1.366 258 I HN 0.433 nan 8.210 nan 0.000 0.466 259 Y N 4.363 124.640 120.300 -0.038 0.000 2.477 259 Y HA 0.418 4.970 4.550 0.003 0.000 0.349 259 Y C 0.830 176.756 175.900 0.043 0.000 0.977 259 Y CA -0.555 57.496 58.100 -0.082 0.000 1.214 259 Y CB 0.951 39.230 38.460 -0.303 0.000 1.124 259 Y HN 0.651 nan 8.280 nan 0.000 0.521 260 A N 3.176 126.076 122.820 0.132 0.000 3.016 260 A HA 0.269 4.591 4.320 0.003 0.000 0.303 260 A C 0.252 177.950 177.584 0.189 0.000 1.507 260 A CA -0.378 51.786 52.037 0.212 0.000 1.196 260 A CB -0.511 18.608 19.000 0.199 0.000 1.169 260 A HN 0.783 nan 8.150 nan 0.000 0.544 261 D N 0.009 120.503 120.400 0.157 0.000 2.538 261 D HA 0.182 4.824 4.640 0.003 0.000 0.241 261 D C 0.878 177.264 176.300 0.144 0.000 1.297 261 D CA 0.592 54.516 54.000 -0.127 0.000 0.804 261 D CB -0.444 40.499 40.800 0.237 0.000 1.122 261 D HN 1.022 nan 8.370 nan 0.000 0.519 262 G N 0.440 109.481 108.800 0.402 0.000 2.162 262 G HA2 -0.116 3.846 3.960 0.003 0.000 0.260 262 G HA3 -0.116 3.846 3.960 0.003 0.000 0.260 262 G C 1.277 176.311 174.900 0.224 0.000 0.976 262 G CA 0.646 46.003 45.100 0.427 0.000 0.655 262 G HN 1.420 nan 8.290 nan 0.000 0.533 263 G N -0.938 107.973 108.800 0.184 0.000 2.162 263 G HA2 0.073 4.035 3.960 0.003 0.000 0.260 263 G HA3 0.073 4.035 3.960 0.003 0.000 0.260 263 G C 1.754 176.618 174.900 -0.058 0.000 0.976 263 G CA 1.356 46.505 45.100 0.081 0.000 0.655 263 G HN 2.112 nan 8.290 nan 0.000 0.533 264 A N 0.542 123.287 122.820 -0.124 0.000 1.948 264 A HA -0.054 4.267 4.320 0.003 0.000 0.220 264 A C 1.802 179.125 177.584 -0.434 0.000 1.177 264 A CA 2.445 54.220 52.037 -0.436 0.000 0.636 264 A CB -0.793 17.514 19.000 -1.155 0.000 0.815 264 A HN 1.727 nan 8.150 nan 0.000 0.449 265 H N -1.356 117.458 119.070 -0.427 0.000 2.555 265 H HA 0.083 4.641 4.556 0.003 0.000 0.269 265 H C 1.438 176.574 175.328 -0.321 0.000 0.988 265 H CA 1.413 57.222 56.048 -0.398 0.000 1.178 265 H CB -0.471 29.061 29.762 -0.383 0.000 1.373 265 H HN 0.416 nan 8.280 nan 0.000 0.588 266 T N -3.163 110.969 114.554 -0.704 0.000 3.107 266 T HA 0.083 4.435 4.350 0.003 0.000 0.249 266 T C 1.399 175.901 174.700 -0.329 0.000 1.096 266 T CA -0.151 61.594 62.100 -0.592 0.000 1.012 266 T CB 0.290 68.881 68.868 -0.462 0.000 0.977 266 T HN 0.300 nan 8.240 nan 0.000 0.527 267 Q N -0.366 119.260 119.800 -0.290 0.000 2.471 267 Q HA 0.405 4.747 4.340 0.003 0.000 0.241 267 Q C 1.484 177.380 176.000 -0.175 0.000 0.886 267 Q CA 0.349 56.027 55.803 -0.207 0.000 0.953 267 Q CB 0.325 28.955 28.738 -0.180 0.000 1.108 267 Q HN 0.376 nan 8.270 nan 0.000 0.575 268 L N -1.924 119.187 121.223 -0.188 0.000 3.428 268 L HA -0.279 4.063 4.340 0.003 0.000 0.267 268 L C -0.621 176.175 176.870 -0.124 0.000 4.235 268 L CA 1.939 56.694 54.840 -0.141 0.000 1.105 268 L CB -0.900 41.093 42.059 -0.110 0.000 3.396 268 L HN 0.273 nan 8.230 nan 0.000 0.847 269 L N 0.000 121.159 121.223 -0.107 0.000 2.949 269 L HA 0.000 4.342 4.340 0.003 0.000 0.249 269 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 269 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502