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 2ntj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGLLDGKRIL VSGIITDSSI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.049 52.037 0.021 0.000 0.836 2 A CB 0.000 19.009 19.000 0.014 0.000 0.831 3 G N -0.889 107.929 108.800 0.031 0.000 3.008 3 G HA2 0.471 4.370 3.960 -0.102 0.000 0.181 3 G HA3 0.471 4.370 3.960 -0.102 0.000 0.181 3 G C 0.894 175.830 174.900 0.060 0.000 1.309 3 G CA 0.079 45.200 45.100 0.036 0.000 1.009 3 G HN 0.350 nan 8.290 nan 0.000 0.584 4 L N -1.404 119.854 121.223 0.059 0.000 2.197 4 L HA -0.037 4.242 4.340 -0.102 0.000 0.215 4 L C 1.372 178.316 176.870 0.123 0.000 1.095 4 L CA 1.334 56.232 54.840 0.097 0.000 0.764 4 L CB 0.002 42.104 42.059 0.071 0.000 0.897 4 L HN 0.222 nan 8.230 nan 0.000 0.436 5 L N -1.319 119.952 121.223 0.080 0.000 3.519 5 L HA 0.276 4.555 4.340 -0.102 0.000 0.323 5 L C -0.339 176.559 176.870 0.046 0.000 1.289 5 L CA -0.236 54.642 54.840 0.065 0.000 1.039 5 L CB 0.191 42.280 42.059 0.050 0.000 1.438 5 L HN -0.095 nan 8.230 nan 0.000 0.619 6 D N 0.881 121.310 120.400 0.049 0.000 2.586 6 D HA 0.338 4.917 4.640 -0.102 0.000 0.234 6 D C 1.498 177.815 176.300 0.028 0.000 1.132 6 D CA 1.766 55.788 54.000 0.036 0.000 0.860 6 D CB 0.672 41.496 40.800 0.041 0.000 1.159 6 D HN 0.429 nan 8.370 nan 0.000 0.490 7 G N 2.502 111.313 108.800 0.019 0.000 2.189 7 G HA2 -0.358 3.541 3.960 -0.102 0.000 0.267 7 G HA3 -0.358 3.541 3.960 -0.102 0.000 0.267 7 G C 0.469 175.375 174.900 0.011 0.000 0.975 7 G CA 0.492 45.600 45.100 0.013 0.000 0.644 7 G HN 0.514 nan 8.290 nan 0.000 0.537 8 K N 0.260 120.669 120.400 0.014 0.000 2.205 8 K HA 0.517 4.776 4.320 -0.102 0.000 0.279 8 K C 0.596 177.200 176.600 0.006 0.000 1.027 8 K CA -0.489 55.805 56.287 0.011 0.000 0.932 8 K CB 0.635 33.147 32.500 0.019 0.000 1.032 8 K HN 0.185 nan 8.250 nan 0.000 0.466 9 R N 3.651 124.153 120.500 0.002 0.000 2.215 9 R HA 0.370 4.649 4.340 -0.102 0.000 0.337 9 R C -0.609 175.689 176.300 -0.003 0.000 1.010 9 R CA -0.214 55.885 56.100 -0.002 0.000 0.871 9 R CB 0.388 30.686 30.300 -0.004 0.000 1.134 9 R HN 0.476 nan 8.270 nan 0.000 0.477 10 I N 4.102 124.670 120.570 -0.004 0.000 2.509 10 I HA 0.317 4.426 4.170 -0.102 0.000 0.293 10 I C -0.536 175.578 176.117 -0.005 0.000 1.020 10 I CA -0.977 60.322 61.300 -0.002 0.000 1.088 10 I CB 2.221 40.224 38.000 0.004 0.000 1.267 10 I HN 0.387 nan 8.210 nan 0.000 0.430 11 L N 7.251 128.472 121.223 -0.004 0.000 2.275 11 L HA 0.631 4.910 4.340 -0.102 0.000 0.288 11 L C -1.206 175.668 176.870 0.007 0.000 1.046 11 L CA -0.490 54.349 54.840 -0.003 0.000 0.805 11 L CB 1.346 43.401 42.059 -0.006 0.000 1.193 11 L HN 0.337 nan 8.230 nan 0.000 0.426 12 V N 4.421 124.338 119.914 0.005 0.000 2.448 12 V HA 0.488 4.547 4.120 -0.102 0.000 0.295 12 V C 0.174 176.279 176.094 0.017 0.000 1.025 12 V CA -0.342 61.966 62.300 0.014 0.000 0.859 12 V CB 1.699 33.523 31.823 0.001 0.000 0.988 12 V HN 0.956 nan 8.190 nan 0.000 0.431 13 S N 2.667 118.379 115.700 0.021 0.000 2.747 13 S HA 0.853 5.263 4.470 -0.102 0.000 0.300 13 S C 0.908 175.519 174.600 0.018 0.000 1.121 13 S CA 0.056 58.264 58.200 0.013 0.000 0.995 13 S CB 1.698 64.889 63.200 -0.014 0.000 1.113 13 S HN 2.132 nan 8.310 nan 0.000 0.547 14 G N -0.239 108.576 108.800 0.025 0.000 2.176 14 G HA2 -0.209 3.690 3.960 -0.102 0.000 0.253 14 G HA3 -0.209 3.690 3.960 -0.102 0.000 0.253 14 G C -0.039 174.915 174.900 0.089 0.000 0.979 14 G CA 0.023 45.147 45.100 0.039 0.000 0.641 14 G HN 0.808 nan 8.290 nan 0.000 0.530 15 I N 0.677 121.307 120.570 0.100 0.000 2.517 15 I HA 0.279 4.388 4.170 -0.102 0.000 0.285 15 I C 1.504 177.698 176.117 0.129 0.000 1.106 15 I CA -0.121 61.264 61.300 0.142 0.000 1.402 15 I CB 0.936 39.033 38.000 0.162 0.000 1.399 15 I HN 0.147 nan 8.210 nan 0.000 0.535 16 I N 4.809 125.454 120.570 0.124 0.000 3.812 16 I HA 0.057 4.166 4.170 -0.102 0.000 0.292 16 I C 0.977 177.128 176.117 0.058 0.000 1.206 16 I CA 0.834 62.189 61.300 0.092 0.000 1.370 16 I CB 0.620 38.679 38.000 0.099 0.000 1.328 16 I HN 0.718 nan 8.210 nan 0.000 0.453 17 T N -2.597 111.982 114.554 0.042 0.000 2.742 17 T HA 0.229 4.518 4.350 -0.102 0.000 0.282 17 T C 0.490 175.093 174.700 -0.162 0.000 1.025 17 T CA 0.053 62.128 62.100 -0.042 0.000 1.020 17 T CB 0.864 69.704 68.868 -0.046 0.000 1.317 17 T HN 0.237 nan 8.240 nan 0.000 0.538 18 D N 0.134 120.303 120.400 -0.385 0.000 2.371 18 D HA -0.059 4.520 4.640 -0.102 0.000 0.221 18 D C 1.537 177.568 176.300 -0.450 0.000 0.986 18 D CA 1.037 54.489 54.000 -0.914 0.000 0.899 18 D CB -0.204 40.109 40.800 -0.812 0.000 0.902 18 D HN 0.535 nan 8.370 nan 0.000 0.530 19 S N -0.962 114.671 115.700 -0.112 0.000 2.539 19 S HA 0.139 4.548 4.470 -0.102 0.000 0.221 19 S C 0.581 175.280 174.600 0.165 0.000 0.987 19 S CA -0.617 57.639 58.200 0.094 0.000 0.929 19 S CB -0.049 63.177 63.200 0.043 0.000 0.832 19 S HN 0.019 nan 8.310 nan 0.000 0.492 20 S N 2.396 118.193 115.700 0.160 0.000 2.552 20 S HA 0.170 4.579 4.470 -0.102 0.000 0.289 20 S C 1.413 176.187 174.600 0.291 0.000 1.304 20 S CA 0.084 58.402 58.200 0.197 0.000 1.063 20 S CB 0.507 63.821 63.200 0.190 0.000 0.848 20 S HN 0.636 nan 8.310 nan 0.000 0.499 21 I N 1.734 122.430 120.570 0.210 0.000 2.454 21 I HA -0.097 4.012 4.170 -0.102 0.000 0.254 21 I C 2.059 178.319 176.117 0.238 0.000 1.156 21 I CA 1.681 63.110 61.300 0.216 0.000 1.433 21 I CB -0.500 37.580 38.000 0.133 0.000 1.082 21 I HN 0.640 nan 8.210 nan 0.000 0.432 22 A N 0.984 123.920 122.820 0.193 0.000 1.940 22 A HA -0.225 4.034 4.320 -0.102 0.000 0.219 22 A C 2.267 179.943 177.584 0.154 0.000 1.176 22 A CA 1.923 54.048 52.037 0.146 0.000 0.631 22 A CB -1.393 17.674 19.000 0.111 0.000 0.814 22 A HN 0.675 nan 8.150 nan 0.000 0.446 23 F N 0.350 120.351 119.950 0.085 0.000 2.126 23 F HA -0.247 4.219 4.527 -0.101 0.000 0.299 23 F C 2.483 178.248 175.800 -0.059 0.000 1.096 23 F CA 2.309 60.307 58.000 -0.003 0.000 1.255 23 F CB -0.208 38.757 39.000 -0.058 0.000 0.997 23 F HN 0.416 nan 8.300 nan 0.000 0.479 24 H N -0.148 119.040 119.070 0.196 0.000 2.436 24 H HA -0.040 4.455 4.556 -0.102 0.000 0.294 24 H C 2.449 177.782 175.328 0.008 0.000 1.048 24 H CA 1.386 57.495 56.048 0.102 0.000 1.353 24 H CB -0.031 29.816 29.762 0.141 0.000 1.414 24 H HN 0.307 nan 8.280 nan 0.000 0.536 25 I N 1.084 121.732 120.570 0.131 0.000 2.127 25 I HA -0.245 3.864 4.170 -0.102 0.000 0.241 25 I C 2.848 178.957 176.117 -0.013 0.000 1.075 25 I CA 1.163 62.501 61.300 0.063 0.000 1.334 25 I CB -0.856 37.183 38.000 0.065 0.000 1.040 25 I HN 0.153 nan 8.210 nan 0.000 0.405 26 A N 0.842 123.612 122.820 -0.083 0.000 1.877 26 A HA -0.237 4.022 4.320 -0.102 0.000 0.216 26 A C 2.534 179.998 177.584 -0.200 0.000 1.186 26 A CA 1.686 53.629 52.037 -0.156 0.000 0.620 26 A CB -0.754 18.105 19.000 -0.235 0.000 0.822 26 A HN 0.319 nan 8.150 nan 0.000 0.443 27 R N -0.467 119.852 120.500 -0.302 0.000 2.096 27 R HA -0.133 4.146 4.340 -0.102 0.000 0.240 27 R C 2.010 178.251 176.300 -0.097 0.000 1.139 27 R CA 1.970 57.923 56.100 -0.245 0.000 0.952 27 R CB -0.448 29.700 30.300 -0.254 0.000 0.854 27 R HN 0.344 nan 8.270 nan 0.000 0.436 28 V N 0.757 120.646 119.914 -0.042 0.000 2.358 28 V HA -0.198 3.861 4.120 -0.102 0.000 0.246 28 V C 2.465 178.555 176.094 -0.007 0.000 1.047 28 V CA 1.784 64.083 62.300 -0.001 0.000 1.035 28 V CB -0.586 31.258 31.823 0.034 0.000 0.658 28 V HN 0.523 nan 8.190 nan 0.000 0.452 29 A N -0.798 122.013 122.820 -0.016 0.000 1.908 29 A HA -0.304 3.955 4.320 -0.102 0.000 0.218 29 A C 2.167 179.741 177.584 -0.017 0.000 1.181 29 A CA 2.072 54.104 52.037 -0.009 0.000 0.627 29 A CB -0.466 18.526 19.000 -0.012 0.000 0.818 29 A HN 0.632 nan 8.150 nan 0.000 0.445 30 Q N -0.719 119.057 119.800 -0.040 0.000 2.079 30 Q HA -0.187 4.092 4.340 -0.102 0.000 0.200 30 Q C 1.921 177.908 176.000 -0.023 0.000 0.974 30 Q CA 1.525 57.305 55.803 -0.038 0.000 0.840 30 Q CB -0.221 28.480 28.738 -0.061 0.000 0.898 30 Q HN 0.773 nan 8.270 nan 0.000 0.430 31 E N 0.349 120.535 120.200 -0.023 0.000 2.267 31 E HA -0.178 4.111 4.350 -0.102 0.000 0.197 31 E C 1.510 178.110 176.600 -0.000 0.000 0.998 31 E CA 0.675 57.069 56.400 -0.010 0.000 0.830 31 E CB 0.155 29.852 29.700 -0.005 0.000 0.751 31 E HN 0.225 nan 8.360 nan 0.000 0.491 32 Q N -0.988 118.814 119.800 0.003 0.000 2.280 32 Q HA 0.124 4.403 4.340 -0.102 0.000 0.201 32 Q C 0.946 176.957 176.000 0.018 0.000 0.890 32 Q CA 0.613 56.424 55.803 0.014 0.000 0.947 32 Q CB 1.536 30.287 28.738 0.022 0.000 1.081 32 Q HN 0.397 nan 8.270 nan 0.000 0.502 33 G N 0.172 108.977 108.800 0.009 0.000 2.179 33 G HA2 -0.221 3.678 3.960 -0.102 0.000 0.220 33 G HA3 -0.221 3.678 3.960 -0.102 0.000 0.220 33 G C 0.326 175.231 174.900 0.008 0.000 0.990 33 G CA -0.036 45.071 45.100 0.010 0.000 0.646 33 G HN 0.525 nan 8.290 nan 0.000 0.517 34 A N 0.134 122.957 122.820 0.005 0.000 2.407 34 A HA 0.646 4.905 4.320 -0.102 0.000 0.248 34 A C 0.519 178.099 177.584 -0.006 0.000 1.082 34 A CA 0.291 52.329 52.037 0.002 0.000 0.785 34 A CB 0.691 19.692 19.000 0.002 0.000 1.020 34 A HN 0.450 nan 8.150 nan 0.000 0.489 35 Q N 1.975 121.772 119.800 -0.006 0.000 2.325 35 Q HA 0.541 4.820 4.340 -0.102 0.000 0.262 35 Q C -1.465 174.527 176.000 -0.013 0.000 0.968 35 Q CA -0.187 55.610 55.803 -0.010 0.000 0.877 35 Q CB 0.897 29.631 28.738 -0.007 0.000 1.253 35 Q HN 0.725 nan 8.270 nan 0.000 0.448 36 L N 2.632 123.844 121.223 -0.020 0.000 2.334 36 L HA 0.666 4.945 4.340 -0.102 0.000 0.270 36 L C -0.390 176.469 176.870 -0.018 0.000 1.018 36 L CA -1.122 53.705 54.840 -0.021 0.000 0.811 36 L CB 1.927 43.965 42.059 -0.035 0.000 1.271 36 L HN 0.286 nan 8.230 nan 0.000 0.443 37 V N 2.720 122.625 119.914 -0.015 0.000 2.540 37 V HA 0.477 4.536 4.120 -0.102 0.000 0.302 37 V C -0.130 175.958 176.094 -0.010 0.000 1.035 37 V CA -0.514 61.778 62.300 -0.013 0.000 0.873 37 V CB 2.021 33.838 31.823 -0.011 0.000 0.992 37 V HN 0.485 nan 8.190 nan 0.000 0.428 38 L N 2.934 124.151 121.223 -0.008 0.000 2.334 38 L HA 0.738 5.017 4.340 -0.102 0.000 0.272 38 L C 0.126 177.001 176.870 0.008 0.000 1.020 38 L CA -0.274 54.565 54.840 -0.001 0.000 0.812 38 L CB 2.082 44.140 42.059 -0.002 0.000 1.264 38 L HN 0.552 nan 8.230 nan 0.000 0.439 39 T N 0.748 115.314 114.554 0.020 0.000 2.848 39 T HA 0.685 4.974 4.350 -0.102 0.000 0.285 39 T C -0.193 174.539 174.700 0.054 0.000 0.995 39 T CA -0.557 61.562 62.100 0.032 0.000 0.970 39 T CB 1.799 70.686 68.868 0.031 0.000 0.976 39 T HN 0.798 nan 8.240 nan 0.000 0.441 40 G N 1.084 109.925 108.800 0.069 0.000 2.574 40 G HA2 0.600 4.499 3.960 -0.102 0.000 0.299 40 G HA3 0.600 4.499 3.960 -0.102 0.000 0.299 40 G C -0.397 174.601 174.900 0.163 0.000 1.298 40 G CA -0.656 44.503 45.100 0.098 0.000 0.952 40 G HN 0.549 nan 8.290 nan 0.000 0.477 41 F N 0.219 120.175 119.950 0.011 0.000 2.213 41 F HA 0.266 4.733 4.527 -0.101 0.000 0.272 41 F C 1.560 177.365 175.800 0.009 0.000 1.095 41 F CA 1.885 59.890 58.000 0.008 0.000 1.128 41 F CB 0.376 39.364 39.000 -0.020 0.000 1.091 41 F HN 0.468 nan 8.300 nan 0.000 0.530 42 D N -0.686 119.264 120.400 -0.751 0.000 2.448 42 D HA 0.046 4.625 4.640 -0.102 0.000 0.256 42 D C 0.243 176.323 176.300 -0.367 0.000 1.108 42 D CA -0.039 53.489 54.000 -0.785 0.000 0.848 42 D CB 0.399 40.291 40.800 -1.512 0.000 1.281 42 D HN 0.202 nan 8.370 nan 0.000 0.509 43 R N 1.315 121.657 120.500 -0.263 0.000 3.171 43 R HA 0.221 4.500 4.340 -0.102 0.000 0.241 43 R C 0.829 177.079 176.300 -0.083 0.000 1.421 43 R CA -0.396 55.620 56.100 -0.140 0.000 1.444 43 R CB 0.574 30.812 30.300 -0.103 0.000 1.247 43 R HN 0.058 nan 8.270 nan 0.000 0.636 44 L N 0.882 122.059 121.223 -0.077 0.000 2.093 44 L HA -0.063 4.216 4.340 -0.102 0.000 0.208 44 L C 1.998 178.852 176.870 -0.027 0.000 1.085 44 L CA 1.643 56.458 54.840 -0.042 0.000 0.755 44 L CB -0.443 41.593 42.059 -0.039 0.000 0.904 44 L HN 0.400 nan 8.230 nan 0.000 0.435 45 R N -0.864 119.616 120.500 -0.032 0.000 2.091 45 R HA -0.163 4.116 4.340 -0.102 0.000 0.238 45 R C 2.258 178.549 176.300 -0.016 0.000 1.136 45 R CA 1.091 57.178 56.100 -0.022 0.000 0.959 45 R CB -0.541 29.744 30.300 -0.025 0.000 0.856 45 R HN 0.287 nan 8.270 nan 0.000 0.437 46 L N 0.994 122.204 121.223 -0.021 0.000 1.970 46 L HA -0.238 4.041 4.340 -0.102 0.000 0.212 46 L C 2.218 179.090 176.870 0.003 0.000 1.071 46 L CA 1.849 56.681 54.840 -0.013 0.000 0.751 46 L CB -0.298 41.751 42.059 -0.018 0.000 0.889 46 L HN 0.217 nan 8.230 nan 0.000 0.432 47 I N -0.358 120.217 120.570 0.009 0.000 2.264 47 I HA -0.333 3.776 4.170 -0.102 0.000 0.248 47 I C 2.588 178.727 176.117 0.038 0.000 1.111 47 I CA 1.043 62.363 61.300 0.035 0.000 1.382 47 I CB -0.351 37.672 38.000 0.038 0.000 1.060 47 I HN 0.394 nan 8.210 nan 0.000 0.418 48 Q N 1.658 121.469 119.800 0.018 0.000 2.002 48 Q HA -0.235 4.044 4.340 -0.102 0.000 0.204 48 Q C 2.298 178.313 176.000 0.025 0.000 0.988 48 Q CA 2.119 57.933 55.803 0.017 0.000 0.843 48 Q CB -0.300 28.440 28.738 0.004 0.000 0.908 48 Q HN 0.562 nan 8.270 nan 0.000 0.420 49 R N -0.506 120.004 120.500 0.017 0.000 2.092 49 R HA -0.070 4.209 4.340 -0.102 0.000 0.231 49 R C 2.020 178.339 176.300 0.032 0.000 1.119 49 R CA 1.407 57.517 56.100 0.017 0.000 0.970 49 R CB -0.642 29.659 30.300 0.003 0.000 0.864 49 R HN 0.218 nan 8.270 nan 0.000 0.440 50 I N 2.789 123.382 120.570 0.038 0.000 2.142 50 I HA -0.209 3.900 4.170 -0.102 0.000 0.240 50 I C 2.512 178.743 176.117 0.190 0.000 1.078 50 I CA 2.229 63.565 61.300 0.061 0.000 1.343 50 I CB -1.454 36.571 38.000 0.042 0.000 1.046 50 I HN 0.409 nan 8.210 nan 0.000 0.405 51 T N -1.956 112.697 114.554 0.165 0.000 2.962 51 T HA -0.112 4.177 4.350 -0.102 0.000 0.270 51 T C 1.320 176.076 174.700 0.095 0.000 1.088 51 T CA 0.862 63.054 62.100 0.154 0.000 1.127 51 T CB -0.417 68.496 68.868 0.075 0.000 0.883 51 T HN 0.187 nan 8.240 nan 0.000 0.493 52 D N 1.382 121.826 120.400 0.074 0.000 2.351 52 D HA -0.044 4.535 4.640 -0.102 0.000 0.216 52 D C 1.902 178.241 176.300 0.065 0.000 0.968 52 D CA 0.521 54.551 54.000 0.049 0.000 0.899 52 D CB -0.088 40.731 40.800 0.032 0.000 0.907 52 D HN 0.321 nan 8.370 nan 0.000 0.514 53 R N -0.013 120.560 120.500 0.122 0.000 2.300 53 R HA 0.185 4.464 4.340 -0.102 0.000 0.199 53 R C 0.856 177.238 176.300 0.137 0.000 0.920 53 R CA -0.244 55.935 56.100 0.131 0.000 1.046 53 R CB -0.419 29.964 30.300 0.139 0.000 0.984 53 R HN 0.238 nan 8.270 nan 0.000 0.493 54 L N 1.939 123.206 121.223 0.072 0.000 2.483 54 L HA 0.038 4.317 4.340 -0.102 0.000 0.275 54 L C -0.932 175.913 176.870 -0.041 0.000 1.220 54 L CA -1.153 53.639 54.840 -0.079 0.000 0.833 54 L CB 0.268 42.215 42.059 -0.187 0.000 1.102 54 L HN -0.117 nan 8.230 nan 0.000 0.490 55 P HA -0.116 nan 4.420 nan 0.000 0.218 55 P C -0.463 176.822 177.300 -0.026 0.000 1.146 55 P CA 1.016 64.097 63.100 -0.031 0.000 0.813 55 P CB 0.265 31.942 31.700 -0.037 0.000 0.778 56 A N -1.707 121.091 122.820 -0.037 0.000 2.539 56 A HA 0.573 4.832 4.320 -0.102 0.000 0.296 56 A C -0.995 176.572 177.584 -0.029 0.000 1.073 56 A CA -0.821 51.200 52.037 -0.027 0.000 0.700 56 A CB 1.182 20.166 19.000 -0.026 0.000 1.296 56 A HN -0.237 nan 8.150 nan 0.000 0.405 57 K N 0.565 120.953 120.400 -0.018 0.000 2.326 57 K HA 0.618 4.877 4.320 -0.102 0.000 0.275 57 K C -0.112 176.476 176.600 -0.020 0.000 1.018 57 K CA 0.666 56.943 56.287 -0.016 0.000 0.962 57 K CB 0.761 33.256 32.500 -0.009 0.000 0.953 57 K HN 1.088 nan 8.250 nan 0.000 0.475 58 A N 3.112 125.920 122.820 -0.020 0.000 2.486 58 A HA 0.640 4.899 4.320 -0.102 0.000 0.300 58 A C -2.679 174.896 177.584 -0.015 0.000 1.048 58 A CA -1.636 50.388 52.037 -0.021 0.000 0.696 58 A CB 0.844 19.826 19.000 -0.031 0.000 1.278 58 A HN 0.551 nan 8.150 nan 0.000 0.405 59 P HA 0.505 nan 4.420 nan 0.000 0.274 59 P C -1.025 176.270 177.300 -0.010 0.000 1.237 59 P CA -0.345 62.748 63.100 -0.011 0.000 0.793 59 P CB 0.633 32.326 31.700 -0.012 0.000 0.977 60 L N 2.482 123.700 121.223 -0.008 0.000 2.356 60 L HA 0.523 4.802 4.340 -0.102 0.000 0.277 60 L C -1.613 175.251 176.870 -0.011 0.000 0.996 60 L CA -0.615 54.222 54.840 -0.005 0.000 0.822 60 L CB 1.122 43.181 42.059 0.001 0.000 1.256 60 L HN 0.072 nan 8.230 nan 0.000 0.413 61 L N 3.710 124.927 121.223 -0.009 0.000 2.346 61 L HA 0.531 4.810 4.340 -0.102 0.000 0.274 61 L C 0.065 176.924 176.870 -0.019 0.000 1.007 61 L CA -0.256 54.570 54.840 -0.023 0.000 0.818 61 L CB 1.716 43.761 42.059 -0.023 0.000 1.284 61 L HN 0.634 nan 8.230 nan 0.000 0.424 62 E N 2.191 122.357 120.200 -0.056 0.000 2.338 62 E HA 0.429 4.718 4.350 -0.102 0.000 0.272 62 E C -1.423 175.161 176.600 -0.027 0.000 1.029 62 E CA -0.399 55.972 56.400 -0.047 0.000 0.872 62 E CB 0.857 30.487 29.700 -0.118 0.000 1.015 62 E HN 0.423 nan 8.360 nan 0.000 0.417 63 L N 5.329 126.642 121.223 0.150 0.000 2.680 63 L HA 0.254 4.533 4.340 -0.102 0.000 0.260 63 L C -1.628 175.446 176.870 0.341 0.000 0.975 63 L CA -0.558 54.440 54.840 0.263 0.000 0.920 63 L CB 1.587 43.723 42.059 0.129 0.000 1.234 63 L HN 0.405 nan 8.230 nan 0.000 0.429 64 D N 3.382 124.073 120.400 0.484 0.000 2.316 64 D HA 0.116 4.695 4.640 -0.102 0.000 0.245 64 D C 0.888 177.145 176.300 -0.071 0.000 1.171 64 D CA 0.100 54.184 54.000 0.140 0.000 0.856 64 D CB 1.909 42.765 40.800 0.094 0.000 1.090 64 D HN 0.371 nan 8.370 nan 0.000 0.476 65 V N 4.051 123.862 119.914 -0.173 0.000 2.970 65 V HA -0.141 3.918 4.120 -0.102 0.000 0.260 65 V C 1.902 177.899 176.094 -0.161 0.000 1.100 65 V CA 1.548 63.788 62.300 -0.100 0.000 1.122 65 V CB -0.277 31.502 31.823 -0.073 0.000 0.721 65 V HN 0.617 nan 8.190 nan 0.000 0.483 66 Q N -0.453 119.146 119.800 -0.334 0.000 2.403 66 Q HA 0.060 4.339 4.340 -0.102 0.000 0.203 66 Q C 0.594 176.460 176.000 -0.224 0.000 0.932 66 Q CA -0.092 55.449 55.803 -0.436 0.000 0.945 66 Q CB 0.118 28.531 28.738 -0.541 0.000 1.045 66 Q HN 0.450 nan 8.270 nan 0.000 0.511 67 N N 1.057 119.631 118.700 -0.211 0.000 2.527 67 N HA -0.008 4.671 4.740 -0.102 0.000 0.236 67 N C 0.317 175.777 175.510 -0.082 0.000 0.999 67 N CA 0.157 53.062 53.050 -0.241 0.000 0.935 67 N CB 1.331 39.408 38.487 -0.683 0.000 1.132 67 N HN -0.034 nan 8.380 nan 0.000 0.511 68 E N 2.579 122.768 120.200 -0.019 0.000 2.147 68 E HA -0.223 4.066 4.350 -0.102 0.000 0.199 68 E C 0.763 177.399 176.600 0.060 0.000 1.005 68 E CA 1.754 58.177 56.400 0.038 0.000 0.810 68 E CB 0.291 30.012 29.700 0.035 0.000 0.736 68 E HN 0.706 nan 8.360 nan 0.000 0.460 69 E N -1.546 118.695 120.200 0.068 0.000 2.158 69 E HA -0.115 4.174 4.350 -0.102 0.000 0.191 69 E C 1.930 178.652 176.600 0.203 0.000 0.982 69 E CA 0.699 57.172 56.400 0.121 0.000 0.823 69 E CB -0.152 29.622 29.700 0.122 0.000 0.766 69 E HN 0.386 nan 8.360 nan 0.000 0.468 70 H N 0.732 119.817 119.070 0.024 0.000 2.387 70 H HA -0.073 4.422 4.556 -0.102 0.000 0.299 70 H C 2.040 177.381 175.328 0.022 0.000 1.090 70 H CA 0.952 57.015 56.048 0.024 0.000 1.332 70 H CB -0.211 29.569 29.762 0.031 0.000 1.386 70 H HN 0.091 nan 8.280 nan 0.000 0.516 71 L N -0.573 120.744 121.223 0.158 0.000 2.044 71 L HA -0.058 4.221 4.340 -0.102 0.000 0.205 71 L C 2.731 179.638 176.870 0.062 0.000 1.075 71 L CA 0.908 55.803 54.840 0.092 0.000 0.747 71 L CB -0.568 41.542 42.059 0.086 0.000 0.903 71 L HN 0.253 nan 8.230 nan 0.000 0.435 72 A N 0.256 123.114 122.820 0.064 0.000 1.927 72 A HA -0.272 3.987 4.320 -0.102 0.000 0.220 72 A C 2.412 180.017 177.584 0.035 0.000 1.185 72 A CA 2.497 54.562 52.037 0.046 0.000 0.639 72 A CB -0.788 18.241 19.000 0.048 0.000 0.820 72 A HN 0.548 nan 8.150 nan 0.000 0.451 73 S N -1.004 114.720 115.700 0.040 0.000 2.528 73 S HA 0.185 4.594 4.470 -0.102 0.000 0.219 73 S C 1.718 176.322 174.600 0.006 0.000 0.985 73 S CA 0.522 58.733 58.200 0.018 0.000 0.914 73 S CB -0.347 62.858 63.200 0.008 0.000 0.776 73 S HN 0.448 nan 8.310 nan 0.000 0.526 74 L N 1.300 122.532 121.223 0.014 0.000 1.989 74 L HA -0.159 4.120 4.340 -0.102 0.000 0.211 74 L C 2.957 179.824 176.870 -0.006 0.000 1.071 74 L CA 1.824 56.666 54.840 0.004 0.000 0.749 74 L CB -0.951 41.116 42.059 0.015 0.000 0.890 74 L HN 0.492 nan 8.230 nan 0.000 0.431 75 A N -0.184 122.632 122.820 -0.007 0.000 1.865 75 A HA -0.199 4.060 4.320 -0.102 0.000 0.217 75 A C 2.297 179.876 177.584 -0.008 0.000 1.191 75 A CA 1.888 53.918 52.037 -0.012 0.000 0.623 75 A CB -1.457 17.536 19.000 -0.012 0.000 0.826 75 A HN 0.538 nan 8.150 nan 0.000 0.444 76 G N -0.503 108.295 108.800 -0.004 0.000 2.491 76 G HA2 -0.283 3.616 3.960 -0.102 0.000 0.218 76 G HA3 -0.283 3.616 3.960 -0.102 0.000 0.218 76 G C 1.746 176.641 174.900 -0.009 0.000 1.180 76 G CA 1.048 46.145 45.100 -0.005 0.000 0.774 76 G HN 0.600 nan 8.290 nan 0.000 0.562 77 R N -0.275 120.217 120.500 -0.013 0.000 2.120 77 R HA -0.009 4.270 4.340 -0.102 0.000 0.234 77 R C 2.627 178.917 176.300 -0.017 0.000 1.123 77 R CA 1.049 57.137 56.100 -0.019 0.000 0.975 77 R CB -0.502 29.780 30.300 -0.030 0.000 0.866 77 R HN 0.326 nan 8.270 nan 0.000 0.446 78 V N 0.585 120.490 119.914 -0.015 0.000 2.307 78 V HA -0.220 3.839 4.120 -0.102 0.000 0.245 78 V C 2.145 178.232 176.094 -0.012 0.000 1.045 78 V CA 2.192 64.484 62.300 -0.014 0.000 1.024 78 V CB -0.539 31.275 31.823 -0.015 0.000 0.651 78 V HN 0.393 nan 8.190 nan 0.000 0.449 79 T N -0.352 114.196 114.554 -0.010 0.000 2.684 79 T HA -0.286 4.003 4.350 -0.102 0.000 0.267 79 T C 1.817 176.513 174.700 -0.007 0.000 1.036 79 T CA 1.920 64.016 62.100 -0.007 0.000 1.148 79 T CB -0.286 68.579 68.868 -0.005 0.000 0.863 79 T HN 0.667 nan 8.240 nan 0.000 0.436 80 E N 1.220 121.416 120.200 -0.008 0.000 2.065 80 E HA -0.234 4.055 4.350 -0.102 0.000 0.201 80 E C 2.397 178.991 176.600 -0.009 0.000 1.016 80 E CA 1.384 57.779 56.400 -0.008 0.000 0.818 80 E CB -0.329 29.365 29.700 -0.010 0.000 0.749 80 E HN 0.487 nan 8.360 nan 0.000 0.453 81 A N 1.063 123.876 122.820 -0.011 0.000 1.933 81 A HA -0.149 4.110 4.320 -0.102 0.000 0.218 81 A C 2.230 179.809 177.584 -0.009 0.000 1.175 81 A CA 1.720 53.751 52.037 -0.011 0.000 0.628 81 A CB -0.763 18.229 19.000 -0.012 0.000 0.814 81 A HN 0.585 nan 8.150 nan 0.000 0.444 82 I N -4.773 115.792 120.570 -0.008 0.000 3.860 82 I HA 0.510 4.619 4.170 -0.102 0.000 0.319 82 I C 0.810 176.924 176.117 -0.005 0.000 1.279 82 I CA 0.376 61.672 61.300 -0.007 0.000 1.220 82 I CB -0.081 37.915 38.000 -0.007 0.000 1.027 82 I HN 0.418 nan 8.210 nan 0.000 0.428 83 G N 2.026 110.823 108.800 -0.005 0.000 3.434 83 G HA2 0.165 4.064 3.960 -0.102 0.000 0.686 83 G HA3 0.165 4.064 3.960 -0.102 0.000 0.686 83 G C -0.140 174.759 174.900 -0.002 0.000 1.099 83 G CA -0.551 44.547 45.100 -0.003 0.000 0.931 83 G HN 0.764 nan 8.290 nan 0.000 0.520 84 A N 1.232 124.051 122.820 -0.002 0.000 2.531 84 A HA 0.700 4.959 4.320 -0.102 0.000 0.236 84 A C 2.048 179.632 177.584 0.001 0.000 1.062 84 A CA 2.202 54.239 52.037 -0.001 0.000 0.760 84 A CB 0.223 19.223 19.000 -0.000 0.000 0.995 84 A HN 2.962 nan 8.150 nan 0.000 0.501 85 G N 1.666 110.467 108.800 0.002 0.000 2.176 85 G HA2 -0.212 3.687 3.960 -0.102 0.000 0.253 85 G HA3 -0.212 3.687 3.960 -0.102 0.000 0.253 85 G C 0.082 174.984 174.900 0.003 0.000 0.979 85 G CA 0.284 45.386 45.100 0.003 0.000 0.641 85 G HN 0.854 nan 8.290 nan 0.000 0.530 86 N N 0.248 118.949 118.700 0.001 0.000 2.384 86 N HA 0.664 5.343 4.740 -0.102 0.000 0.301 86 N C -0.072 175.438 175.510 -0.000 0.000 1.133 86 N CA -0.202 52.848 53.050 0.000 0.000 0.853 86 N CB 1.631 40.118 38.487 -0.001 0.000 1.241 86 N HN 0.359 nan 8.380 nan 0.000 0.502 87 K N 0.372 120.772 120.400 -0.000 0.000 2.346 87 K HA 0.545 4.804 4.320 -0.102 0.000 0.238 87 K C -0.515 176.080 176.600 -0.007 0.000 1.039 87 K CA -0.727 55.558 56.287 -0.003 0.000 0.861 87 K CB 1.815 34.317 32.500 0.002 0.000 1.278 87 K HN 0.234 nan 8.250 nan 0.000 0.460 88 L N 2.028 123.242 121.223 -0.014 0.000 2.305 88 L HA 0.123 4.402 4.340 -0.102 0.000 0.281 88 L C 0.494 177.356 176.870 -0.015 0.000 1.085 88 L CA -0.033 54.797 54.840 -0.017 0.000 0.813 88 L CB 0.786 42.829 42.059 -0.027 0.000 1.157 88 L HN 0.675 nan 8.230 nan 0.000 0.436 89 D N 2.271 122.667 120.400 -0.008 0.000 2.333 89 D HA 0.097 4.676 4.640 -0.102 0.000 0.208 89 D C 0.705 177.003 176.300 -0.004 0.000 0.984 89 D CA 0.408 54.405 54.000 -0.005 0.000 0.873 89 D CB 0.949 41.749 40.800 0.001 0.000 0.935 89 D HN 0.646 nan 8.370 nan 0.000 0.521 90 G N 0.216 109.013 108.800 -0.005 0.000 2.682 90 G HA2 0.488 4.387 3.960 -0.102 0.000 0.300 90 G HA3 0.488 4.387 3.960 -0.102 0.000 0.300 90 G C -1.297 173.600 174.900 -0.005 0.000 1.391 90 G CA -0.347 44.753 45.100 0.000 0.000 0.990 90 G HN -0.069 nan 8.290 nan 0.000 0.501 91 V N 1.386 121.298 119.914 -0.004 0.000 2.531 91 V HA 0.514 4.573 4.120 -0.102 0.000 0.301 91 V C -0.404 175.716 176.094 0.043 0.000 1.034 91 V CA -0.731 61.569 62.300 0.000 0.000 0.865 91 V CB 1.788 33.586 31.823 -0.042 0.000 0.995 91 V HN 0.583 nan 8.190 nan 0.000 0.424 92 V N 4.507 124.458 119.914 0.061 0.000 2.334 92 V HA 0.335 4.394 4.120 -0.102 0.000 0.281 92 V C -0.040 176.141 176.094 0.145 0.000 1.016 92 V CA -0.605 61.759 62.300 0.107 0.000 0.832 92 V CB 1.168 33.038 31.823 0.078 0.000 0.999 92 V HN 0.881 nan 8.190 nan 0.000 0.439 93 H N 4.002 123.145 119.070 0.121 0.000 2.782 93 H HA 0.330 4.825 4.556 -0.101 0.000 0.285 93 H C -0.120 175.289 175.328 0.137 0.000 1.093 93 H CA 0.186 56.325 56.048 0.151 0.000 1.410 93 H CB 1.415 31.358 29.762 0.302 0.000 1.439 93 H HN 0.601 nan 8.280 nan 0.000 0.469 94 S N 6.669 122.308 115.700 -0.101 0.000 2.474 94 S HA 0.219 4.628 4.470 -0.102 0.000 0.224 94 S C -0.516 174.017 174.600 -0.111 0.000 1.209 94 S CA -0.697 57.491 58.200 -0.020 0.000 1.212 94 S CB -0.933 62.296 63.200 0.049 0.000 1.137 94 S HN 0.659 nan 8.310 nan 0.000 0.446 95 I N -0.585 119.781 120.570 -0.341 0.000 2.530 95 I HA 1.009 5.118 4.170 -0.102 0.000 0.297 95 I C -0.198 175.915 176.117 -0.007 0.000 1.011 95 I CA -0.374 60.804 61.300 -0.203 0.000 1.107 95 I CB 1.805 39.628 38.000 -0.294 0.000 1.285 95 I HN 0.201 nan 8.210 nan 0.000 0.436 96 G N 5.089 113.941 108.800 0.086 0.000 2.732 96 G HA2 0.669 4.568 3.960 -0.102 0.000 0.296 96 G HA3 0.669 4.568 3.960 -0.102 0.000 0.296 96 G C -2.142 172.912 174.900 0.257 0.000 1.448 96 G CA -0.617 44.584 45.100 0.168 0.000 0.911 96 G HN 0.880 nan 8.290 nan 0.000 0.528 97 F N 1.599 121.587 119.950 0.063 0.000 2.652 97 F HA 0.722 5.187 4.527 -0.102 0.000 0.320 97 F C -1.635 174.206 175.800 0.067 0.000 1.115 97 F CA -0.980 57.053 58.000 0.055 0.000 1.053 97 F CB 2.264 41.268 39.000 0.007 0.000 1.297 97 F HN 0.628 nan 8.300 nan 0.000 0.471 98 M N 8.344 127.583 119.600 -0.602 0.000 2.327 98 M HA 0.628 5.047 4.480 -0.102 0.000 0.298 98 M C -2.714 173.026 176.300 -0.934 0.000 1.065 98 M CA -2.533 52.468 55.300 -0.498 0.000 0.916 98 M CB 1.894 34.420 32.600 -0.123 0.000 1.630 98 M HN 0.278 nan 8.290 nan 0.000 0.442 99 P HA 0.093 nan 4.420 nan 0.000 0.270 99 P C -0.047 177.118 177.300 -0.226 0.000 1.227 99 P CA 0.005 62.890 63.100 -0.359 0.000 0.788 99 P CB 0.419 32.094 31.700 -0.041 0.000 0.926 100 Q N 0.047 119.775 119.800 -0.119 0.000 2.181 100 Q HA -0.160 4.119 4.340 -0.102 0.000 0.205 100 Q C 1.685 177.667 176.000 -0.030 0.000 0.980 100 Q CA 2.182 57.946 55.803 -0.064 0.000 0.862 100 Q CB -0.711 28.014 28.738 -0.022 0.000 0.905 100 Q HN 0.664 nan 8.270 nan 0.000 0.429 101 T N -3.266 111.274 114.554 -0.023 0.000 3.072 101 T HA -0.018 4.271 4.350 -0.102 0.000 0.266 101 T C 1.589 176.311 174.700 0.036 0.000 1.127 101 T CA 0.964 63.064 62.100 0.000 0.000 1.107 101 T CB -0.043 68.813 68.868 -0.020 0.000 0.910 101 T HN 0.311 nan 8.240 nan 0.000 0.513 102 G N 0.053 108.870 108.800 0.028 0.000 2.986 102 G HA2 0.501 4.400 3.960 -0.102 0.000 0.213 102 G HA3 0.501 4.400 3.960 -0.102 0.000 0.213 102 G C 0.278 175.308 174.900 0.216 0.000 1.156 102 G CA -0.408 44.788 45.100 0.160 0.000 0.763 102 G HN 0.447 nan 8.290 nan 0.000 0.547 103 M N -0.849 118.803 119.600 0.086 0.000 2.550 103 M HA 0.521 4.941 4.480 -0.102 0.000 0.292 103 M C 0.653 176.951 176.300 -0.004 0.000 1.221 103 M CA 0.139 55.462 55.300 0.038 0.000 0.873 103 M CB 2.514 35.096 32.600 -0.031 0.000 1.727 103 M HN 0.328 nan 8.290 nan 0.000 0.459 104 G N 1.471 110.246 108.800 -0.042 0.000 2.554 104 G HA2 -0.265 3.634 3.960 -0.102 0.000 0.253 104 G HA3 -0.265 3.634 3.960 -0.102 0.000 0.253 104 G C 0.317 175.206 174.900 -0.019 0.000 1.172 104 G CA 0.366 45.430 45.100 -0.060 0.000 0.950 104 G HN 0.780 nan 8.290 nan 0.000 0.557 105 I N 1.821 122.384 120.570 -0.012 0.000 2.500 105 I HA 0.098 4.207 4.170 -0.102 0.000 0.252 105 I C 1.189 177.320 176.117 0.024 0.000 1.142 105 I CA 0.976 62.277 61.300 0.002 0.000 1.451 105 I CB -0.385 37.614 38.000 -0.002 0.000 1.093 105 I HN 0.527 nan 8.210 nan 0.000 0.430 106 N N 2.470 121.190 118.700 0.033 0.000 2.411 106 N HA 0.030 4.709 4.740 -0.102 0.000 0.261 106 N C -2.439 173.120 175.510 0.082 0.000 1.248 106 N CA -0.892 52.190 53.050 0.054 0.000 0.885 106 N CB 0.452 38.971 38.487 0.053 0.000 1.062 106 N HN 0.028 nan 8.380 nan 0.000 0.471 107 P HA -0.006 nan 4.420 nan 0.000 0.265 107 P C 0.417 177.813 177.300 0.160 0.000 1.193 107 P CA -0.130 63.032 63.100 0.103 0.000 0.765 107 P CB 0.254 32.021 31.700 0.111 0.000 0.823 108 F N 3.710 123.639 119.950 -0.034 0.000 2.053 108 F HA -0.324 4.142 4.527 -0.102 0.000 0.295 108 F C 1.670 177.640 175.800 0.283 0.000 1.102 108 F CA 1.943 59.930 58.000 -0.022 0.000 1.225 108 F CB -0.769 38.028 39.000 -0.338 0.000 0.961 108 F HN 0.203 nan 8.300 nan 0.000 0.495 109 F N 0.495 120.572 119.950 0.211 0.000 2.408 109 F HA -0.122 4.344 4.527 -0.102 0.000 0.300 109 F C 2.084 177.930 175.800 0.077 0.000 1.090 109 F CA 1.226 59.305 58.000 0.131 0.000 1.427 109 F CB -1.055 38.040 39.000 0.159 0.000 1.070 109 F HN 0.066 nan 8.300 nan 0.000 0.549 110 D N -0.364 120.185 120.400 0.249 0.000 2.360 110 D HA 0.152 4.731 4.640 -0.102 0.000 0.210 110 D C 1.036 177.374 176.300 0.063 0.000 1.047 110 D CA 0.238 54.322 54.000 0.139 0.000 0.854 110 D CB -0.218 40.654 40.800 0.119 0.000 0.936 110 D HN 0.033 nan 8.370 nan 0.000 0.514 111 A N 2.484 125.333 122.820 0.049 0.000 2.537 111 A HA 0.274 4.533 4.320 -0.102 0.000 0.260 111 A C -2.133 175.343 177.584 -0.181 0.000 1.082 111 A CA -0.648 51.323 52.037 -0.110 0.000 0.765 111 A CB -0.186 18.634 19.000 -0.301 0.000 1.019 111 A HN -0.049 nan 8.150 nan 0.000 0.507 112 P HA 0.116 nan 4.420 nan 0.000 0.278 112 P C 0.353 177.544 177.300 -0.182 0.000 1.238 112 P CA -0.248 62.787 63.100 -0.109 0.000 0.794 112 P CB 0.391 32.053 31.700 -0.064 0.000 0.955 113 Y N 2.893 123.062 120.300 -0.218 0.000 2.274 113 Y HA -0.207 4.282 4.550 -0.102 0.000 0.290 113 Y C 2.284 178.075 175.900 -0.182 0.000 1.145 113 Y CA 2.089 60.041 58.100 -0.248 0.000 1.203 113 Y CB -0.809 37.539 38.460 -0.185 0.000 0.984 113 Y HN 0.442 nan 8.280 nan 0.000 0.533 114 A N -0.099 122.602 122.820 -0.198 0.000 1.972 114 A HA -0.188 4.071 4.320 -0.102 0.000 0.219 114 A C 1.890 179.324 177.584 -0.251 0.000 1.169 114 A CA 2.012 53.922 52.037 -0.212 0.000 0.635 114 A CB -0.655 18.296 19.000 -0.080 0.000 0.810 114 A HN 0.504 nan 8.150 nan 0.000 0.446 115 D N -0.360 119.900 120.400 -0.234 0.000 2.103 115 D HA -0.069 4.510 4.640 -0.102 0.000 0.199 115 D C 2.128 178.256 176.300 -0.287 0.000 0.978 115 D CA 1.354 55.237 54.000 -0.195 0.000 0.829 115 D CB -0.592 40.116 40.800 -0.153 0.000 0.981 115 D HN 0.188 nan 8.370 nan 0.000 0.464 116 V N 0.822 120.441 119.914 -0.491 0.000 2.282 116 V HA -0.263 3.796 4.120 -0.102 0.000 0.249 116 V C 2.599 178.397 176.094 -0.494 0.000 1.057 116 V CA 2.023 63.982 62.300 -0.567 0.000 1.032 116 V CB -0.746 30.529 31.823 -0.912 0.000 0.645 116 V HN 0.198 nan 8.190 nan 0.000 0.447 117 S N -0.485 114.721 115.700 -0.823 0.000 2.365 117 S HA -0.332 4.077 4.470 -0.102 0.000 0.225 117 S C 2.157 176.627 174.600 -0.217 0.000 1.039 117 S CA 2.452 60.274 58.200 -0.630 0.000 1.033 117 S CB -0.354 62.387 63.200 -0.766 0.000 0.887 117 S HN 0.658 nan 8.310 nan 0.000 0.447 118 K N 0.089 120.401 120.400 -0.146 0.000 2.097 118 K HA -0.050 4.209 4.320 -0.102 0.000 0.206 118 K C 2.142 178.806 176.600 0.107 0.000 1.049 118 K CA 1.481 57.777 56.287 0.015 0.000 0.933 118 K CB -0.897 31.617 32.500 0.024 0.000 0.717 118 K HN 0.422 nan 8.250 nan 0.000 0.442 119 G N 1.499 110.350 108.800 0.085 0.000 2.433 119 G HA2 -0.239 3.660 3.960 -0.102 0.000 0.216 119 G HA3 -0.239 3.660 3.960 -0.102 0.000 0.216 119 G C 1.500 176.483 174.900 0.140 0.000 1.186 119 G CA 1.153 46.337 45.100 0.140 0.000 0.779 119 G HN 0.297 nan 8.290 nan 0.000 0.543 120 I N -0.048 120.575 120.570 0.089 0.000 2.286 120 I HA -0.185 3.924 4.170 -0.102 0.000 0.248 120 I C 2.563 178.786 176.117 0.177 0.000 1.115 120 I CA 1.052 62.423 61.300 0.120 0.000 1.392 120 I CB -0.303 37.750 38.000 0.089 0.000 1.065 120 I HN 0.160 nan 8.210 nan 0.000 0.418 121 H N 1.426 120.512 119.070 0.027 0.000 2.267 121 H HA -0.165 4.330 4.556 -0.102 0.000 0.297 121 H C 2.239 177.630 175.328 0.105 0.000 1.080 121 H CA 2.063 58.124 56.048 0.022 0.000 1.278 121 H CB -0.255 29.465 29.762 -0.070 0.000 1.365 121 H HN 0.260 nan 8.280 nan 0.000 0.489 122 I N -0.455 120.248 120.570 0.223 0.000 2.353 122 I HA -0.178 3.931 4.170 -0.102 0.000 0.248 122 I C 2.335 178.579 176.117 0.212 0.000 1.119 122 I CA 1.199 62.569 61.300 0.116 0.000 1.417 122 I CB -0.036 37.980 38.000 0.027 0.000 1.078 122 I HN 0.115 nan 8.210 nan 0.000 0.421 123 S N -0.411 115.422 115.700 0.221 0.000 2.470 123 S HA 0.241 4.650 4.470 -0.102 0.000 0.222 123 S C 1.627 176.341 174.600 0.190 0.000 1.024 123 S CA 0.729 59.057 58.200 0.212 0.000 0.931 123 S CB 0.506 63.804 63.200 0.164 0.000 0.791 123 S HN 0.485 nan 8.310 nan 0.000 0.513 124 A N -0.172 122.759 122.820 0.184 0.000 2.008 124 A HA 0.336 4.595 4.320 -0.102 0.000 0.201 124 A C 1.581 179.261 177.584 0.160 0.000 1.794 124 A CA 0.024 52.135 52.037 0.124 0.000 0.952 124 A CB -1.123 17.943 19.000 0.110 0.000 1.147 124 A HN 0.353 nan 8.150 nan 0.000 0.589 125 Y N 2.470 122.821 120.300 0.084 0.000 2.151 125 Y HA -0.285 4.206 4.550 -0.099 0.000 0.284 125 Y C 2.778 178.743 175.900 0.108 0.000 1.166 125 Y CA 2.500 60.641 58.100 0.068 0.000 1.163 125 Y CB -0.129 38.336 38.460 0.009 0.000 0.974 125 Y HN 0.408 nan 8.280 nan 0.000 0.511 126 S N -1.200 114.698 115.700 0.329 0.000 2.442 126 S HA -0.291 4.118 4.470 -0.102 0.000 0.236 126 S C 1.885 176.542 174.600 0.095 0.000 1.007 126 S CA 1.149 59.510 58.200 0.269 0.000 0.965 126 S CB -1.212 62.204 63.200 0.359 0.000 0.773 126 S HN 0.666 nan 8.310 nan 0.000 0.504 127 Y N 2.214 122.388 120.300 -0.209 0.000 2.293 127 Y HA 0.134 4.624 4.550 -0.100 0.000 0.291 127 Y C 2.550 178.302 175.900 -0.248 0.000 1.137 127 Y CA 0.653 58.494 58.100 -0.431 0.000 1.202 127 Y CB -0.804 37.316 38.460 -0.565 0.000 0.990 127 Y HN 0.366 nan 8.280 nan 0.000 0.537 128 A N -0.399 122.293 122.820 -0.213 0.000 1.858 128 A HA -0.198 4.061 4.320 -0.102 0.000 0.216 128 A C 2.389 179.779 177.584 -0.323 0.000 1.190 128 A CA 2.229 54.077 52.037 -0.316 0.000 0.617 128 A CB -1.214 17.512 19.000 -0.457 0.000 0.827 128 A HN 0.528 nan 8.150 nan 0.000 0.443 129 S N 0.023 115.529 115.700 -0.323 0.000 2.382 129 S HA -0.157 4.252 4.470 -0.102 0.000 0.228 129 S C 1.998 176.538 174.600 -0.099 0.000 1.027 129 S CA 1.676 59.783 58.200 -0.155 0.000 0.991 129 S CB -0.557 62.651 63.200 0.012 0.000 0.823 129 S HN 0.510 nan 8.310 nan 0.000 0.469 130 M N 1.607 121.147 119.600 -0.100 0.000 2.117 130 M HA -0.054 4.365 4.480 -0.102 0.000 0.262 130 M C 2.730 178.923 176.300 -0.178 0.000 1.065 130 M CA 1.472 56.715 55.300 -0.095 0.000 1.114 130 M CB -0.802 31.773 32.600 -0.043 0.000 1.361 130 M HN 0.510 nan 8.290 nan 0.000 0.408 131 A N 0.610 123.261 122.820 -0.281 0.000 1.883 131 A HA -0.237 4.022 4.320 -0.102 0.000 0.217 131 A C 2.155 179.613 177.584 -0.211 0.000 1.186 131 A CA 2.153 54.016 52.037 -0.291 0.000 0.624 131 A CB -0.742 18.058 19.000 -0.333 0.000 0.822 131 A HN 0.466 nan 8.150 nan 0.000 0.444 132 K N -0.425 119.876 120.400 -0.165 0.000 2.057 132 K HA -0.104 4.155 4.320 -0.102 0.000 0.207 132 K C 2.114 178.658 176.600 -0.093 0.000 1.049 132 K CA 1.306 57.526 56.287 -0.112 0.000 0.931 132 K CB -0.326 32.125 32.500 -0.081 0.000 0.714 132 K HN 0.374 nan 8.250 nan 0.000 0.440 133 A N 0.750 123.521 122.820 -0.082 0.000 1.969 133 A HA -0.043 4.216 4.320 -0.102 0.000 0.218 133 A C 1.922 179.458 177.584 -0.079 0.000 1.169 133 A CA 1.110 53.113 52.037 -0.056 0.000 0.635 133 A CB -0.203 18.780 19.000 -0.029 0.000 0.810 133 A HN 0.335 nan 8.150 nan 0.000 0.445 134 L N -1.374 119.777 121.223 -0.120 0.000 2.609 134 L HA 0.129 4.408 4.340 -0.102 0.000 0.230 134 L C 1.978 178.735 176.870 -0.187 0.000 1.087 134 L CA -0.212 54.553 54.840 -0.124 0.000 0.874 134 L CB -0.051 41.943 42.059 -0.108 0.000 1.114 134 L HN 0.203 nan 8.230 nan 0.000 0.488 135 L N 1.275 122.321 121.223 -0.295 0.000 2.056 135 L HA -0.042 4.237 4.340 -0.102 0.000 0.207 135 L C -0.338 176.214 176.870 -0.529 0.000 1.078 135 L CA 1.985 56.492 54.840 -0.555 0.000 0.749 135 L CB -1.723 39.841 42.059 -0.825 0.000 0.901 135 L HN 0.080 nan 8.230 nan 0.000 0.433 136 P HA -0.105 nan 4.420 nan 0.000 0.224 136 P C 0.961 178.262 177.300 0.001 0.000 1.142 136 P CA 1.270 64.366 63.100 -0.007 0.000 0.778 136 P CB -0.120 31.593 31.700 0.022 0.000 0.764 137 I N -7.151 113.385 120.570 -0.057 0.000 3.491 137 I HA 0.366 4.475 4.170 -0.102 0.000 0.332 137 I C -0.024 176.071 176.117 -0.037 0.000 1.565 137 I CA -0.322 60.962 61.300 -0.027 0.000 1.050 137 I CB -0.115 37.871 38.000 -0.024 0.000 1.348 137 I HN -0.303 nan 8.210 nan 0.000 0.506 138 M N 1.000 120.566 119.600 -0.056 0.000 2.578 138 M HA 0.473 4.892 4.480 -0.102 0.000 0.321 138 M C -0.483 175.822 176.300 0.009 0.000 1.182 138 M CA -0.591 54.684 55.300 -0.043 0.000 0.965 138 M CB 1.526 34.072 32.600 -0.090 0.000 1.694 138 M HN 0.086 nan 8.290 nan 0.000 0.461 139 N N 1.765 120.471 118.700 0.010 0.000 2.524 139 N HA 0.422 5.102 4.740 -0.102 0.000 0.283 139 N C -2.546 172.983 175.510 0.032 0.000 1.142 139 N CA -1.348 51.717 53.050 0.025 0.000 0.984 139 N CB 0.384 38.878 38.487 0.011 0.000 1.155 139 N HN 0.250 nan 8.380 nan 0.000 0.467 140 P HA 0.074 nan 4.420 nan 0.000 0.266 140 P C 0.759 178.065 177.300 0.010 0.000 1.195 140 P CA 0.592 63.712 63.100 0.033 0.000 0.768 140 P CB 0.367 32.081 31.700 0.023 0.000 0.838 141 G N 1.246 110.049 108.800 0.006 0.000 2.176 141 G HA2 -0.143 3.756 3.960 -0.102 0.000 0.253 141 G HA3 -0.143 3.756 3.960 -0.102 0.000 0.253 141 G C 0.590 175.486 174.900 -0.006 0.000 0.979 141 G CA -0.219 44.874 45.100 -0.011 0.000 0.641 141 G HN 0.895 nan 8.290 nan 0.000 0.530 142 G N -0.578 108.224 108.800 0.003 0.000 2.572 142 G HA2 0.582 4.481 3.960 -0.102 0.000 0.261 142 G HA3 0.582 4.481 3.960 -0.102 0.000 0.261 142 G C -0.049 174.852 174.900 0.001 0.000 1.197 142 G CA 0.786 45.885 45.100 -0.001 0.000 0.870 142 G HN 1.203 nan 8.290 nan 0.000 0.548 143 S N -0.718 114.983 115.700 0.002 0.000 2.571 143 S HA 0.583 4.992 4.470 -0.102 0.000 0.284 143 S C -0.705 173.903 174.600 0.013 0.000 1.128 143 S CA -0.687 57.522 58.200 0.014 0.000 0.970 143 S CB 0.761 63.978 63.200 0.027 0.000 1.039 143 S HN 0.431 nan 8.310 nan 0.000 0.485 144 I N 4.357 124.940 120.570 0.023 0.000 2.378 144 I HA 0.574 4.683 4.170 -0.102 0.000 0.291 144 I C -0.425 175.763 176.117 0.118 0.000 0.992 144 I CA -0.910 60.409 61.300 0.032 0.000 1.154 144 I CB 1.842 39.814 38.000 -0.046 0.000 1.315 144 I HN 0.421 nan 8.210 nan 0.000 0.448 145 V N 5.082 125.084 119.914 0.147 0.000 2.588 145 V HA 0.940 4.999 4.120 -0.102 0.000 0.304 145 V C -0.313 175.934 176.094 0.256 0.000 1.042 145 V CA -0.040 62.364 62.300 0.173 0.000 0.877 145 V CB 1.633 33.512 31.823 0.094 0.000 0.996 145 V HN 0.779 nan 8.190 nan 0.000 0.425 146 G N 5.741 114.672 108.800 0.219 0.000 2.473 146 G HA2 0.637 4.536 3.960 -0.102 0.000 0.321 146 G HA3 0.637 4.536 3.960 -0.102 0.000 0.321 146 G C -0.749 174.187 174.900 0.059 0.000 1.200 146 G CA -1.078 44.147 45.100 0.207 0.000 0.963 146 G HN 0.649 nan 8.290 nan 0.000 0.483 147 M N 1.359 121.035 119.600 0.127 0.000 2.188 147 M HA 0.410 4.829 4.480 -0.102 0.000 0.357 147 M C -0.760 175.535 176.300 -0.008 0.000 1.204 147 M CA -0.740 54.597 55.300 0.062 0.000 1.095 147 M CB 1.175 33.837 32.600 0.104 0.000 1.604 147 M HN 0.619 nan 8.290 nan 0.000 0.464 148 D N 2.303 122.673 120.400 -0.051 0.000 2.531 148 D HA 0.769 5.348 4.640 -0.102 0.000 0.244 148 D C -1.699 174.581 176.300 -0.033 0.000 1.090 148 D CA -0.215 53.702 54.000 -0.137 0.000 0.989 148 D CB 1.762 42.444 40.800 -0.197 0.000 1.433 148 D HN 0.339 nan 8.370 nan 0.000 0.492 149 F N -0.469 119.442 119.950 -0.065 0.000 2.601 149 F HA 0.434 4.901 4.527 -0.100 0.000 0.309 149 F C -0.536 175.246 175.800 -0.030 0.000 1.089 149 F CA -1.337 56.623 58.000 -0.065 0.000 0.940 149 F CB 0.706 39.632 39.000 -0.123 0.000 1.273 149 F HN 0.067 nan 8.300 nan 0.000 0.450 150 D N 3.971 124.565 120.400 0.323 0.000 2.455 150 D HA 0.120 4.699 4.640 -0.102 0.000 0.265 150 D C -1.878 174.563 176.300 0.236 0.000 1.284 150 D CA -1.217 52.927 54.000 0.240 0.000 0.944 150 D CB 0.833 41.773 40.800 0.233 0.000 1.121 150 D HN 0.433 nan 8.370 nan 0.000 0.525 151 P HA 0.081 nan 4.420 nan 0.000 0.272 151 P C 0.718 178.047 177.300 0.049 0.000 1.408 151 P CA -0.115 63.037 63.100 0.086 0.000 0.996 151 P CB 0.107 31.798 31.700 -0.015 0.000 1.481 152 S N -0.596 115.131 115.700 0.045 0.000 2.442 152 S HA -0.033 4.376 4.470 -0.102 0.000 0.236 152 S C 1.012 175.616 174.600 0.006 0.000 1.007 152 S CA 0.454 58.667 58.200 0.021 0.000 0.965 152 S CB -0.490 62.721 63.200 0.018 0.000 0.773 152 S HN 0.168 nan 8.310 nan 0.000 0.504 153 R N 0.382 120.888 120.500 0.009 0.000 2.740 153 R HA 0.745 5.024 4.340 -0.102 0.000 0.282 153 R C -0.332 175.960 176.300 -0.013 0.000 0.969 153 R CA -0.384 55.709 56.100 -0.013 0.000 0.918 153 R CB 1.702 31.988 30.300 -0.024 0.000 1.175 153 R HN 0.241 nan 8.270 nan 0.000 0.464 154 A N 3.077 125.869 122.820 -0.047 0.000 2.280 154 A HA 0.715 4.974 4.320 -0.102 0.000 0.268 154 A C 0.045 177.599 177.584 -0.050 0.000 1.111 154 A CA -0.270 51.724 52.037 -0.073 0.000 0.814 154 A CB 0.485 19.398 19.000 -0.145 0.000 1.093 154 A HN 0.818 nan 8.150 nan 0.000 0.498 155 M N -1.138 118.434 119.600 -0.046 0.000 2.790 155 M HA 0.515 4.934 4.480 -0.102 0.000 0.272 155 M C -3.133 173.175 176.300 0.012 0.000 1.168 155 M CA -1.512 53.789 55.300 0.003 0.000 0.829 155 M CB 1.366 33.995 32.600 0.049 0.000 1.675 155 M HN 0.427 nan 8.290 nan 0.000 0.505 156 P HA 0.537 nan 4.420 nan 0.000 0.276 156 P C 0.412 177.743 177.300 0.052 0.000 1.244 156 P CA 0.821 63.931 63.100 0.016 0.000 0.801 156 P CB 1.407 33.109 31.700 0.004 0.000 1.006 157 A N 0.780 123.591 122.820 -0.014 0.000 1.693 157 A HA -0.350 3.909 4.320 -0.102 0.000 0.227 157 A C 1.726 179.242 177.584 -0.113 0.000 0.457 157 A CA 1.876 53.849 52.037 -0.106 0.000 1.106 157 A CB -3.040 15.820 19.000 -0.233 0.000 1.453 157 A HN 0.532 nan 8.150 nan 0.000 0.714 158 Y N 0.285 120.583 120.300 -0.002 0.000 2.352 158 Y HA -0.066 4.423 4.550 -0.101 0.000 0.292 158 Y C 1.795 177.758 175.900 0.104 0.000 1.136 158 Y CA 1.287 59.412 58.100 0.042 0.000 1.227 158 Y CB -0.244 38.219 38.460 0.005 0.000 0.991 158 Y HN 0.711 nan 8.280 nan 0.000 0.545 159 N N -1.618 117.197 118.700 0.191 0.000 1.150 159 N HA -0.351 4.328 4.740 -0.102 0.000 0.130 159 N C 0.724 176.332 175.510 0.165 0.000 0.650 159 N CA 1.962 55.096 53.050 0.139 0.000 0.910 159 N CB -1.546 37.067 38.487 0.210 0.000 1.255 159 N HN 0.436 nan 8.380 nan 0.000 0.537 160 W N 0.119 121.598 121.300 0.298 0.000 2.465 160 W HA 0.061 4.659 4.660 -0.102 0.000 0.268 160 W C 2.503 179.130 176.519 0.179 0.000 1.242 160 W CA 0.788 58.266 57.345 0.221 0.000 1.248 160 W CB -0.291 29.217 29.460 0.079 0.000 1.118 160 W HN 0.407 nan 8.180 nan 0.000 0.587 161 M N 0.129 119.950 119.600 0.370 0.000 2.175 161 M HA -0.129 4.290 4.480 -0.102 0.000 0.264 161 M C 1.916 178.401 176.300 0.307 0.000 1.063 161 M CA 1.946 57.446 55.300 0.333 0.000 1.119 161 M CB -0.966 31.873 32.600 0.399 0.000 1.377 161 M HN -0.216 nan 8.290 nan 0.000 0.415 162 T N -0.304 114.460 114.554 0.350 0.000 2.708 162 T HA -0.107 4.182 4.350 -0.102 0.000 0.266 162 T C 1.859 176.620 174.700 0.101 0.000 1.037 162 T CA 1.745 63.997 62.100 0.253 0.000 1.146 162 T CB -0.582 68.437 68.868 0.252 0.000 0.865 162 T HN 0.236 nan 8.240 nan 0.000 0.435 163 V N 1.978 121.981 119.914 0.147 0.000 2.282 163 V HA -0.237 3.822 4.120 -0.102 0.000 0.249 163 V C 2.930 179.119 176.094 0.159 0.000 1.057 163 V CA 1.795 64.197 62.300 0.170 0.000 1.032 163 V CB -1.335 30.674 31.823 0.309 0.000 0.645 163 V HN 0.552 nan 8.190 nan 0.000 0.447 164 A N -0.481 122.445 122.820 0.176 0.000 1.908 164 A HA -0.239 4.020 4.320 -0.102 0.000 0.218 164 A C 2.287 179.873 177.584 0.004 0.000 1.181 164 A CA 1.889 53.995 52.037 0.115 0.000 0.627 164 A CB -0.422 18.655 19.000 0.127 0.000 0.818 164 A HN 0.423 nan 8.150 nan 0.000 0.445 165 K N 0.039 120.370 120.400 -0.116 0.000 2.103 165 K HA 0.008 4.267 4.320 -0.102 0.000 0.204 165 K C 2.321 178.826 176.600 -0.157 0.000 1.052 165 K CA 1.244 57.371 56.287 -0.265 0.000 0.945 165 K CB -0.705 31.387 32.500 -0.681 0.000 0.722 165 K HN 0.445 nan 8.250 nan 0.000 0.443 166 S N 1.266 116.920 115.700 -0.076 0.000 2.365 166 S HA -0.189 4.220 4.470 -0.102 0.000 0.225 166 S C 2.079 176.680 174.600 0.002 0.000 1.039 166 S CA 1.504 59.691 58.200 -0.022 0.000 1.033 166 S CB -0.250 62.962 63.200 0.022 0.000 0.887 166 S HN 0.463 nan 8.310 nan 0.000 0.447 167 A N 1.220 124.059 122.820 0.031 0.000 1.902 167 A HA -0.018 4.241 4.320 -0.102 0.000 0.217 167 A C 2.110 179.705 177.584 0.019 0.000 1.181 167 A CA 1.174 53.242 52.037 0.053 0.000 0.623 167 A CB -0.743 18.311 19.000 0.090 0.000 0.818 167 A HN 0.481 nan 8.150 nan 0.000 0.443 168 L N -0.380 120.822 121.223 -0.034 0.000 2.083 168 L HA -0.214 4.065 4.340 -0.102 0.000 0.209 168 L C 2.481 179.267 176.870 -0.140 0.000 1.083 168 L CA 2.038 56.814 54.840 -0.106 0.000 0.752 168 L CB -0.449 41.509 42.059 -0.169 0.000 0.899 168 L HN 0.549 nan 8.230 nan 0.000 0.433 169 E N -1.076 119.056 120.200 -0.114 0.000 2.106 169 E HA -0.199 4.090 4.350 -0.102 0.000 0.192 169 E C 2.230 178.805 176.600 -0.042 0.000 0.984 169 E CA 1.208 57.544 56.400 -0.107 0.000 0.806 169 E CB -0.025 29.623 29.700 -0.086 0.000 0.750 169 E HN 0.362 nan 8.360 nan 0.000 0.458 170 S N 0.376 116.087 115.700 0.019 0.000 2.348 170 S HA -0.136 4.274 4.470 -0.102 0.000 0.221 170 S C 2.197 176.912 174.600 0.192 0.000 1.033 170 S CA 0.895 59.161 58.200 0.109 0.000 1.010 170 S CB -0.139 63.150 63.200 0.148 0.000 0.891 170 S HN 0.058 nan 8.310 nan 0.000 0.442 171 V N 2.638 122.636 119.914 0.140 0.000 2.324 171 V HA -0.240 3.819 4.120 -0.102 0.000 0.250 171 V C 2.266 178.466 176.094 0.176 0.000 1.060 171 V CA 2.259 64.661 62.300 0.171 0.000 1.042 171 V CB -1.093 30.782 31.823 0.088 0.000 0.650 171 V HN 0.607 nan 8.190 nan 0.000 0.450 172 N N 0.120 118.839 118.700 0.032 0.000 2.272 172 N HA -0.191 4.488 4.740 -0.102 0.000 0.185 172 N C 1.911 177.452 175.510 0.052 0.000 1.014 172 N CA 1.497 54.554 53.050 0.012 0.000 0.870 172 N CB -0.172 38.192 38.487 -0.206 0.000 0.975 172 N HN 0.433 nan 8.380 nan 0.000 0.433 173 R N -1.337 119.168 120.500 0.008 0.000 2.093 173 R HA 0.017 4.296 4.340 -0.102 0.000 0.224 173 R C 1.671 177.874 176.300 -0.162 0.000 1.101 173 R CA 1.150 57.183 56.100 -0.112 0.000 0.979 173 R CB -0.290 29.884 30.300 -0.211 0.000 0.877 173 R HN 0.287 nan 8.270 nan 0.000 0.441 174 F N 0.026 119.986 119.950 0.018 0.000 2.146 174 F HA -0.166 4.298 4.527 -0.105 0.000 0.298 174 F C 2.376 178.190 175.800 0.022 0.000 1.096 174 F CA 0.875 58.886 58.000 0.018 0.000 1.275 174 F CB -0.504 38.503 39.000 0.012 0.000 1.008 174 F HN -0.235 nan 8.300 nan 0.000 0.480 175 V N 0.106 120.143 119.914 0.206 0.000 2.392 175 V HA -0.341 3.719 4.120 -0.102 0.000 0.249 175 V C 2.561 178.705 176.094 0.083 0.000 1.059 175 V CA 1.731 64.103 62.300 0.121 0.000 1.051 175 V CB -1.286 30.617 31.823 0.134 0.000 0.658 175 V HN 0.379 nan 8.190 nan 0.000 0.455 176 A N 0.225 123.090 122.820 0.075 0.000 1.908 176 A HA -0.262 3.997 4.320 -0.102 0.000 0.218 176 A C 2.344 179.951 177.584 0.039 0.000 1.181 176 A CA 2.020 54.083 52.037 0.043 0.000 0.627 176 A CB -0.491 18.517 19.000 0.013 0.000 0.818 176 A HN 0.558 nan 8.150 nan 0.000 0.445 177 R N -0.456 120.064 120.500 0.033 0.000 2.091 177 R HA -0.120 4.159 4.340 -0.102 0.000 0.238 177 R C 2.069 178.415 176.300 0.076 0.000 1.136 177 R CA 1.391 57.516 56.100 0.041 0.000 0.959 177 R CB -0.326 29.999 30.300 0.041 0.000 0.856 177 R HN 0.497 nan 8.270 nan 0.000 0.437 178 E N 0.957 121.217 120.200 0.100 0.000 2.028 178 E HA -0.132 4.157 4.350 -0.102 0.000 0.191 178 E C 2.126 178.842 176.600 0.193 0.000 0.988 178 E CA 1.462 57.944 56.400 0.136 0.000 0.799 178 E CB -0.452 29.316 29.700 0.112 0.000 0.755 178 E HN 0.343 nan 8.360 nan 0.000 0.447 179 A N 1.345 124.234 122.820 0.115 0.000 2.024 179 A HA -0.116 4.143 4.320 -0.102 0.000 0.220 179 A C 2.427 180.102 177.584 0.151 0.000 1.164 179 A CA 1.903 54.004 52.037 0.107 0.000 0.643 179 A CB -1.117 17.895 19.000 0.020 0.000 0.806 179 A HN 0.332 nan 8.150 nan 0.000 0.451 180 G N 0.173 109.037 108.800 0.106 0.000 2.446 180 G HA2 -0.286 3.613 3.960 -0.102 0.000 0.217 180 G HA3 -0.286 3.613 3.960 -0.102 0.000 0.217 180 G C 1.586 176.531 174.900 0.076 0.000 1.168 180 G CA 1.139 46.283 45.100 0.073 0.000 0.771 180 G HN 0.617 nan 8.290 nan 0.000 0.551 181 K N -0.551 119.895 120.400 0.076 0.000 2.218 181 K HA -0.127 4.132 4.320 -0.102 0.000 0.205 181 K C 1.553 178.085 176.600 -0.112 0.000 1.046 181 K CA 1.191 57.454 56.287 -0.040 0.000 0.933 181 K CB -0.223 32.213 32.500 -0.105 0.000 0.728 181 K HN 0.530 nan 8.250 nan 0.000 0.454 182 Y N -0.283 120.012 120.300 -0.009 0.000 2.485 182 Y HA 0.244 4.791 4.550 -0.005 0.000 0.260 182 Y C 1.226 177.118 175.900 -0.013 0.000 1.173 182 Y CA -0.196 57.897 58.100 -0.011 0.000 1.252 182 Y CB 0.406 38.858 38.460 -0.014 0.000 1.123 182 Y HN 0.145 nan 8.280 nan 0.000 0.524 183 G N 0.763 109.631 108.800 0.113 0.000 2.249 183 G HA2 -0.254 3.645 3.960 -0.102 0.000 0.273 183 G HA3 -0.254 3.645 3.960 -0.102 0.000 0.273 183 G C -0.350 174.587 174.900 0.062 0.000 1.036 183 G CA 0.358 45.496 45.100 0.064 0.000 0.824 183 G HN 0.175 nan 8.290 nan 0.000 0.504 184 V N 0.530 120.491 119.914 0.079 0.000 2.459 184 V HA 0.534 4.593 4.120 -0.102 0.000 0.295 184 V C 0.907 177.019 176.094 0.030 0.000 1.029 184 V CA -0.929 61.395 62.300 0.039 0.000 0.874 184 V CB 1.521 33.350 31.823 0.010 0.000 0.985 184 V HN 0.472 nan 8.190 nan 0.000 0.438 185 R N 2.291 122.804 120.500 0.021 0.000 2.560 185 R HA 0.626 4.905 4.340 -0.102 0.000 0.270 185 R C -0.177 176.143 176.300 0.034 0.000 1.074 185 R CA -0.313 55.802 56.100 0.025 0.000 1.140 185 R CB 1.115 31.429 30.300 0.022 0.000 1.073 185 R HN 0.625 nan 8.270 nan 0.000 0.527 186 S N 1.440 117.169 115.700 0.048 0.000 2.779 186 S HA 0.373 4.782 4.470 -0.102 0.000 0.293 186 S C -1.262 173.385 174.600 0.079 0.000 1.150 186 S CA -0.826 57.430 58.200 0.093 0.000 1.057 186 S CB 0.352 63.620 63.200 0.113 0.000 1.021 186 S HN 0.597 nan 8.310 nan 0.000 0.485 187 N N 3.006 121.752 118.700 0.076 0.000 2.321 187 N HA 0.535 5.214 4.740 -0.102 0.000 0.290 187 N C -1.722 173.771 175.510 -0.029 0.000 1.212 187 N CA -0.669 52.386 53.050 0.007 0.000 0.767 187 N CB 1.505 39.992 38.487 0.001 0.000 1.494 187 N HN 0.369 nan 8.380 nan 0.000 0.479 188 L N 1.065 122.218 121.223 -0.117 0.000 2.331 188 L HA 0.503 4.782 4.340 -0.102 0.000 0.275 188 L C -0.150 176.629 176.870 -0.152 0.000 1.022 188 L CA -0.922 53.821 54.840 -0.162 0.000 0.812 188 L CB 1.598 43.509 42.059 -0.247 0.000 1.257 188 L HN 0.236 nan 8.230 nan 0.000 0.435 189 V N 2.409 122.258 119.914 -0.108 0.000 2.350 189 V HA 0.575 4.635 4.120 -0.102 0.000 0.276 189 V C 0.344 176.363 176.094 -0.125 0.000 1.028 189 V CA -0.888 61.349 62.300 -0.105 0.000 0.860 189 V CB 1.292 33.108 31.823 -0.012 0.000 0.990 189 V HN 0.863 nan 8.190 nan 0.000 0.453 190 A N 5.033 127.711 122.820 -0.237 0.000 2.343 190 A HA 0.753 5.012 4.320 -0.102 0.000 0.305 190 A C 0.618 178.202 177.584 0.000 0.000 1.308 190 A CA 0.020 51.970 52.037 -0.144 0.000 0.949 190 A CB 0.063 18.893 19.000 -0.284 0.000 1.148 190 A HN 1.132 nan 8.150 nan 0.000 0.545 191 A N 2.567 125.411 122.820 0.039 0.000 2.287 191 A HA 0.706 4.965 4.320 -0.102 0.000 0.273 191 A C 0.927 178.411 177.584 -0.166 0.000 1.091 191 A CA 0.146 52.204 52.037 0.036 0.000 0.817 191 A CB 0.173 19.236 19.000 0.105 0.000 1.069 191 A HN 1.399 nan 8.150 nan 0.000 0.492 192 G N -0.110 108.375 108.800 -0.525 0.000 2.599 192 G HA2 0.508 4.407 3.960 -0.102 0.000 0.264 192 G HA3 0.508 4.407 3.960 -0.102 0.000 0.264 192 G C -2.478 172.016 174.900 -0.676 0.000 1.200 192 G CA -1.191 43.100 45.100 -1.348 0.000 0.896 192 G HN 0.601 nan 8.290 nan 0.000 0.536 193 P HA 0.213 nan 4.420 nan 0.000 0.266 193 P C -0.840 176.508 177.300 0.079 0.000 1.195 193 P CA 0.216 63.098 63.100 -0.364 0.000 0.768 193 P CB 1.110 32.547 31.700 -0.438 0.000 0.838 194 I N 2.869 123.469 120.570 0.050 0.000 2.619 194 I HA 0.248 4.357 4.170 -0.102 0.000 0.292 194 I C 0.503 176.634 176.117 0.023 0.000 1.100 194 I CA -0.716 60.621 61.300 0.062 0.000 1.043 194 I CB 2.152 40.189 38.000 0.062 0.000 1.239 194 I HN 0.027 nan 8.210 nan 0.000 0.420 195 R N 4.164 124.663 120.500 -0.002 0.000 3.268 195 R HA 0.216 4.495 4.340 -0.102 0.000 0.217 195 R C -0.108 176.195 176.300 0.005 0.000 1.568 195 R CA -0.220 55.880 56.100 -0.001 0.000 1.322 195 R CB -0.611 29.681 30.300 -0.014 0.000 1.280 195 R HN 0.742 nan 8.270 nan 0.000 0.667 196 T N -2.425 112.144 114.554 0.024 0.000 2.788 196 T HA 0.156 4.445 4.350 -0.102 0.000 0.280 196 T C 1.815 176.531 174.700 0.027 0.000 0.984 196 T CA -0.854 61.267 62.100 0.036 0.000 0.972 196 T CB 1.122 70.026 68.868 0.060 0.000 1.039 196 T HN 0.343 nan 8.240 nan 0.000 0.530 197 L N 0.604 121.843 121.223 0.027 0.000 2.010 197 L HA -0.221 4.058 4.340 -0.102 0.000 0.219 197 L C 2.931 179.816 176.870 0.024 0.000 1.077 197 L CA 2.423 57.275 54.840 0.021 0.000 0.773 197 L CB -1.148 40.925 42.059 0.022 0.000 0.892 197 L HN 0.989 nan 8.230 nan 0.000 0.436 198 A N -1.118 121.725 122.820 0.038 0.000 1.898 198 A HA -0.227 4.032 4.320 -0.102 0.000 0.216 198 A C 2.141 179.735 177.584 0.017 0.000 1.181 198 A CA 1.638 53.696 52.037 0.036 0.000 0.620 198 A CB -0.390 18.645 19.000 0.059 0.000 0.819 198 A HN 0.438 nan 8.150 nan 0.000 0.442 199 M N 0.033 119.646 119.600 0.021 0.000 2.175 199 M HA -0.070 4.349 4.480 -0.102 0.000 0.264 199 M C 2.335 178.632 176.300 -0.005 0.000 1.063 199 M CA 1.564 56.868 55.300 0.006 0.000 1.119 199 M CB -1.495 31.117 32.600 0.020 0.000 1.377 199 M HN 0.423 nan 8.290 nan 0.000 0.415 200 S N 0.889 116.590 115.700 0.002 0.000 2.348 200 S HA -0.090 4.319 4.470 -0.102 0.000 0.221 200 S C 2.082 176.678 174.600 -0.006 0.000 1.033 200 S CA 1.397 59.596 58.200 -0.002 0.000 1.010 200 S CB -0.438 62.762 63.200 -0.001 0.000 0.891 200 S HN 0.571 nan 8.310 nan 0.000 0.442 201 A N 1.404 124.222 122.820 -0.003 0.000 1.917 201 A HA -0.127 4.132 4.320 -0.102 0.000 0.219 201 A C 2.078 179.653 177.584 -0.016 0.000 1.182 201 A CA 1.470 53.504 52.037 -0.006 0.000 0.633 201 A CB -0.799 18.201 19.000 0.001 0.000 0.819 201 A HN 0.507 nan 8.150 nan 0.000 0.448 202 I N -0.661 119.894 120.570 -0.026 0.000 2.202 202 I HA -0.183 3.926 4.170 -0.102 0.000 0.242 202 I C 2.239 178.326 176.117 -0.050 0.000 1.091 202 I CA 1.101 62.372 61.300 -0.050 0.000 1.368 202 I CB -0.345 37.607 38.000 -0.080 0.000 1.058 202 I HN 0.138 nan 8.210 nan 0.000 0.410 203 V N 1.136 121.027 119.914 -0.039 0.000 2.759 203 V HA -0.165 3.894 4.120 -0.102 0.000 0.256 203 V C 2.396 178.479 176.094 -0.019 0.000 1.080 203 V CA 1.880 64.162 62.300 -0.028 0.000 1.101 203 V CB -1.145 30.670 31.823 -0.014 0.000 0.698 203 V HN 0.592 nan 8.190 nan 0.000 0.477 204 G N -0.530 108.260 108.800 -0.017 0.000 2.598 204 G HA2 0.263 4.162 3.960 -0.102 0.000 0.215 204 G HA3 0.263 4.162 3.960 -0.102 0.000 0.215 204 G C 1.224 176.116 174.900 -0.013 0.000 1.131 204 G CA 0.745 45.838 45.100 -0.012 0.000 0.785 204 G HN 0.985 nan 8.290 nan 0.000 0.539 205 G N -1.179 107.609 108.800 -0.020 0.000 2.134 205 G HA2 0.065 3.964 3.960 -0.102 0.000 0.209 205 G HA3 0.065 3.964 3.960 -0.102 0.000 0.209 205 G C 1.139 176.027 174.900 -0.019 0.000 0.993 205 G CA 0.789 45.877 45.100 -0.021 0.000 0.669 205 G HN 1.091 nan 8.290 nan 0.000 0.519 206 A N -0.534 122.275 122.820 -0.019 0.000 2.131 206 A HA 0.343 4.602 4.320 -0.102 0.000 0.220 206 A C 1.809 179.381 177.584 -0.018 0.000 1.158 206 A CA 1.598 53.626 52.037 -0.015 0.000 0.665 206 A CB -0.133 18.861 19.000 -0.011 0.000 0.795 206 A HN 0.965 nan 8.150 nan 0.000 0.460 207 L N -0.765 120.440 121.223 -0.030 0.000 3.141 207 L HA 0.453 4.732 4.340 -0.102 0.000 0.267 207 L C 0.695 177.548 176.870 -0.028 0.000 1.281 207 L CA 0.083 54.904 54.840 -0.032 0.000 1.037 207 L CB -0.248 41.779 42.059 -0.052 0.000 1.407 207 L HN 0.502 nan 8.230 nan 0.000 0.566 208 G N 0.133 108.920 108.800 -0.021 0.000 2.663 208 G HA2 -0.171 3.728 3.960 -0.102 0.000 0.686 208 G HA3 -0.171 3.728 3.960 -0.102 0.000 0.686 208 G C 0.146 175.034 174.900 -0.020 0.000 1.246 208 G CA -0.486 44.604 45.100 -0.016 0.000 0.795 208 G HN 0.131 nan 8.290 nan 0.000 0.627 209 E N 0.261 120.452 120.200 -0.014 0.000 2.086 209 E HA -0.043 4.246 4.350 -0.102 0.000 0.190 209 E C 2.338 178.929 176.600 -0.016 0.000 0.975 209 E CA 1.620 58.011 56.400 -0.014 0.000 0.813 209 E CB 0.097 29.792 29.700 -0.008 0.000 0.768 209 E HN 0.615 nan 8.360 nan 0.000 0.457 210 E N 0.925 121.117 120.200 -0.014 0.000 2.110 210 E HA -0.129 4.160 4.350 -0.102 0.000 0.193 210 E C 1.893 178.478 176.600 -0.025 0.000 0.988 210 E CA 1.194 57.585 56.400 -0.015 0.000 0.804 210 E CB -0.388 29.306 29.700 -0.011 0.000 0.745 210 E HN 0.272 nan 8.360 nan 0.000 0.458 211 A N 1.035 123.834 122.820 -0.036 0.000 1.858 211 A HA -0.096 4.163 4.320 -0.102 0.000 0.216 211 A C 2.515 180.057 177.584 -0.070 0.000 1.190 211 A CA 1.892 53.891 52.037 -0.063 0.000 0.617 211 A CB -1.473 17.480 19.000 -0.078 0.000 0.827 211 A HN 0.354 nan 8.150 nan 0.000 0.443 212 G N -0.465 108.303 108.800 -0.055 0.000 2.513 212 G HA2 -0.101 3.798 3.960 -0.102 0.000 0.219 212 G HA3 -0.101 3.798 3.960 -0.102 0.000 0.219 212 G C 1.754 176.638 174.900 -0.026 0.000 1.160 212 G CA 1.867 46.941 45.100 -0.044 0.000 0.767 212 G HN 0.910 nan 8.290 nan 0.000 0.571 213 A N -0.045 122.765 122.820 -0.017 0.000 1.929 213 A HA 0.017 4.276 4.320 -0.102 0.000 0.216 213 A C 2.335 179.920 177.584 0.001 0.000 1.176 213 A CA 1.825 53.859 52.037 -0.005 0.000 0.628 213 A CB -0.352 18.646 19.000 -0.003 0.000 0.816 213 A HN 0.466 nan 8.150 nan 0.000 0.444 214 Q N -0.432 119.365 119.800 -0.005 0.000 2.061 214 Q HA -0.134 4.145 4.340 -0.102 0.000 0.204 214 Q C 1.964 177.979 176.000 0.024 0.000 0.984 214 Q CA 1.735 57.542 55.803 0.006 0.000 0.846 214 Q CB -0.332 28.404 28.738 -0.004 0.000 0.902 214 Q HN 0.728 nan 8.270 nan 0.000 0.421 215 I N 0.391 120.962 120.570 0.002 0.000 2.286 215 I HA -0.312 3.797 4.170 -0.102 0.000 0.248 215 I C 2.631 178.777 176.117 0.048 0.000 1.115 215 I CA 1.192 62.508 61.300 0.027 0.000 1.392 215 I CB -0.187 37.781 38.000 -0.053 0.000 1.065 215 I HN 0.305 nan 8.210 nan 0.000 0.418 216 Q N 1.001 120.818 119.800 0.028 0.000 2.124 216 Q HA -0.201 4.078 4.340 -0.102 0.000 0.202 216 Q C 2.384 178.417 176.000 0.056 0.000 0.977 216 Q CA 1.413 57.239 55.803 0.038 0.000 0.850 216 Q CB 0.002 28.754 28.738 0.023 0.000 0.901 216 Q HN 0.497 nan 8.270 nan 0.000 0.429 217 L N 0.295 121.549 121.223 0.050 0.000 2.012 217 L HA -0.246 4.033 4.340 -0.102 0.000 0.210 217 L C 2.391 179.313 176.870 0.087 0.000 1.073 217 L CA 1.314 56.189 54.840 0.057 0.000 0.748 217 L CB -0.449 41.635 42.059 0.042 0.000 0.891 217 L HN 0.416 nan 8.230 nan 0.000 0.431 218 L N -0.634 120.653 121.223 0.106 0.000 2.017 218 L HA -0.236 4.043 4.340 -0.102 0.000 0.208 218 L C 2.483 179.482 176.870 0.215 0.000 1.073 218 L CA 1.301 56.237 54.840 0.161 0.000 0.745 218 L CB -0.437 41.724 42.059 0.171 0.000 0.894 218 L HN 0.259 nan 8.230 nan 0.000 0.432 219 E N -0.084 120.208 120.200 0.154 0.000 2.085 219 E HA -0.265 4.024 4.350 -0.102 0.000 0.194 219 E C 2.112 178.840 176.600 0.214 0.000 0.994 219 E CA 1.539 58.038 56.400 0.164 0.000 0.801 219 E CB 0.000 29.762 29.700 0.103 0.000 0.743 219 E HN 0.495 nan 8.360 nan 0.000 0.453 220 E N -0.244 120.047 120.200 0.152 0.000 2.028 220 E HA -0.129 4.160 4.350 -0.102 0.000 0.191 220 E C 2.160 178.848 176.600 0.146 0.000 0.988 220 E CA 1.007 57.487 56.400 0.133 0.000 0.799 220 E CB -0.288 29.463 29.700 0.085 0.000 0.755 220 E HN 0.320 nan 8.360 nan 0.000 0.447 221 G N 1.158 110.036 108.800 0.129 0.000 2.476 221 G HA2 -0.288 3.611 3.960 -0.102 0.000 0.218 221 G HA3 -0.288 3.611 3.960 -0.102 0.000 0.218 221 G C 1.151 176.114 174.900 0.105 0.000 1.164 221 G CA 0.696 45.850 45.100 0.089 0.000 0.768 221 G HN 0.274 nan 8.290 nan 0.000 0.560 222 W N 1.550 122.848 121.300 -0.003 0.000 2.292 222 W HA -0.219 4.380 4.660 -0.102 0.000 0.330 222 W C 2.274 178.819 176.519 0.044 0.000 1.264 222 W CA 2.306 59.634 57.345 -0.028 0.000 1.235 222 W CB -0.749 28.666 29.460 -0.076 0.000 1.164 222 W HN 0.400 nan 8.180 nan 0.000 0.461 223 D N -0.338 120.327 120.400 0.441 0.000 2.158 223 D HA -0.259 4.320 4.640 -0.102 0.000 0.197 223 D C 2.160 178.564 176.300 0.174 0.000 0.995 223 D CA 2.297 56.508 54.000 0.352 0.000 0.846 223 D CB -0.404 40.577 40.800 0.302 0.000 0.941 223 D HN 0.338 nan 8.370 nan 0.000 0.456 224 Q N -0.387 119.479 119.800 0.110 0.000 2.050 224 Q HA -0.138 4.141 4.340 -0.102 0.000 0.202 224 Q C 2.533 178.535 176.000 0.002 0.000 0.980 224 Q CA 1.186 57.017 55.803 0.048 0.000 0.840 224 Q CB -0.160 28.596 28.738 0.030 0.000 0.898 224 Q HN 0.343 nan 8.270 nan 0.000 0.424 225 R N 0.864 121.334 120.500 -0.051 0.000 2.073 225 R HA 0.020 4.299 4.340 -0.102 0.000 0.234 225 R C 0.944 177.174 176.300 -0.116 0.000 1.134 225 R CA 0.620 56.645 56.100 -0.125 0.000 0.952 225 R CB -0.536 29.615 30.300 -0.249 0.000 0.850 225 R HN 0.119 nan 8.270 nan 0.000 0.433 226 A N 2.928 125.693 122.820 -0.091 0.000 2.532 226 A HA 0.026 4.285 4.320 -0.102 0.000 0.269 226 A C -1.653 175.952 177.584 0.035 0.000 1.079 226 A CA -0.734 51.302 52.037 -0.002 0.000 0.800 226 A CB -0.059 19.056 19.000 0.191 0.000 1.000 226 A HN 0.077 nan 8.150 nan 0.000 0.522 227 P HA -0.180 nan 4.420 nan 0.000 0.218 227 P C 0.960 178.287 177.300 0.044 0.000 1.146 227 P CA 1.357 64.463 63.100 0.009 0.000 0.813 227 P CB -0.028 31.664 31.700 -0.012 0.000 0.778 228 I N -5.990 114.629 120.570 0.082 0.000 3.891 228 I HA 0.465 4.574 4.170 -0.102 0.000 0.331 228 I C 0.653 176.848 176.117 0.130 0.000 1.406 228 I CA -0.333 61.024 61.300 0.096 0.000 1.139 228 I CB -0.625 37.436 38.000 0.100 0.000 1.056 228 I HN -0.070 nan 8.210 nan 0.000 0.399 229 G N 1.423 110.316 108.800 0.155 0.000 2.814 229 G HA2 -0.272 3.627 3.960 -0.102 0.000 0.677 229 G HA3 -0.272 3.627 3.960 -0.102 0.000 0.677 229 G C -1.270 173.846 174.900 0.360 0.000 1.429 229 G CA -0.171 45.047 45.100 0.197 0.000 0.868 229 G HN 0.549 nan 8.290 nan 0.000 0.553 230 W N 1.614 122.989 121.300 0.126 0.000 3.129 230 W HA 0.578 5.177 4.660 -0.102 0.000 0.333 230 W C -1.164 175.404 176.519 0.081 0.000 1.141 230 W CA -0.872 56.561 57.345 0.147 0.000 1.224 230 W CB 2.160 31.804 29.460 0.306 0.000 1.393 230 W HN 0.660 nan 8.180 nan 0.000 0.499 231 N N 5.787 124.054 118.700 -0.721 0.000 2.564 231 N HA 0.135 4.814 4.740 -0.102 0.000 0.248 231 N C 0.987 176.017 175.510 -0.800 0.000 0.986 231 N CA -0.353 52.365 53.050 -0.555 0.000 0.921 231 N CB 0.871 39.141 38.487 -0.362 0.000 1.136 231 N HN 0.555 nan 8.380 nan 0.000 0.509 232 M N 1.124 120.450 119.600 -0.457 0.000 2.629 232 M HA 0.014 4.433 4.480 -0.102 0.000 0.257 232 M C 0.386 176.577 176.300 -0.182 0.000 1.071 232 M CA 1.349 56.522 55.300 -0.212 0.000 1.077 232 M CB -0.051 32.572 32.600 0.039 0.000 1.423 232 M HN 0.130 nan 8.290 nan 0.000 0.508 233 K N 0.071 120.344 120.400 -0.212 0.000 2.358 233 K HA 0.112 4.371 4.320 -0.102 0.000 0.197 233 K C -0.365 176.124 176.600 -0.186 0.000 1.025 233 K CA 0.015 56.212 56.287 -0.149 0.000 1.104 233 K CB 0.435 32.876 32.500 -0.099 0.000 0.855 233 K HN 0.203 nan 8.250 nan 0.000 0.531 234 D N 0.516 120.752 120.400 -0.275 0.000 2.462 234 D HA 0.226 4.805 4.640 -0.102 0.000 0.249 234 D C 0.349 176.453 176.300 -0.327 0.000 1.117 234 D CA -0.365 53.471 54.000 -0.272 0.000 0.900 234 D CB 1.216 41.869 40.800 -0.244 0.000 1.039 234 D HN 0.085 nan 8.370 nan 0.000 0.516 235 A N 2.554 125.156 122.820 -0.365 0.000 2.216 235 A HA -0.051 4.208 4.320 -0.102 0.000 0.214 235 A C 1.952 179.426 177.584 -0.185 0.000 1.160 235 A CA 0.961 52.812 52.037 -0.309 0.000 0.725 235 A CB -0.326 18.427 19.000 -0.412 0.000 0.784 235 A HN 0.538 nan 8.150 nan 0.000 0.472 236 T N 1.198 115.662 114.554 -0.149 0.000 2.684 236 T HA -0.098 4.191 4.350 -0.102 0.000 0.267 236 T C -0.200 174.502 174.700 0.004 0.000 1.036 236 T CA 1.944 64.036 62.100 -0.014 0.000 1.148 236 T CB -1.060 67.815 68.868 0.012 0.000 0.863 236 T HN 0.413 nan 8.240 nan 0.000 0.436 237 P HA -0.009 nan 4.420 nan 0.000 0.218 237 P C 1.522 178.878 177.300 0.093 0.000 1.148 237 P CA 0.555 63.674 63.100 0.031 0.000 0.822 237 P CB -0.154 31.550 31.700 0.007 0.000 0.784 238 V N -0.119 119.853 119.914 0.098 0.000 2.453 238 V HA -0.166 3.893 4.120 -0.102 0.000 0.247 238 V C 2.417 178.573 176.094 0.103 0.000 1.048 238 V CA 2.037 64.422 62.300 0.141 0.000 1.049 238 V CB -1.615 30.306 31.823 0.163 0.000 0.672 238 V HN 0.090 nan 8.190 nan 0.000 0.457 239 A N -0.215 122.657 122.820 0.088 0.000 1.969 239 A HA -0.191 4.068 4.320 -0.102 0.000 0.218 239 A C 2.266 179.896 177.584 0.077 0.000 1.169 239 A CA 1.598 53.691 52.037 0.093 0.000 0.635 239 A CB -0.355 18.716 19.000 0.119 0.000 0.810 239 A HN 0.530 nan 8.150 nan 0.000 0.445 240 K N -0.780 119.662 120.400 0.071 0.000 2.148 240 K HA -0.069 4.190 4.320 -0.102 0.000 0.204 240 K C 1.963 178.604 176.600 0.069 0.000 1.050 240 K CA 1.593 57.917 56.287 0.062 0.000 0.942 240 K CB -0.291 32.240 32.500 0.053 0.000 0.724 240 K HN 0.477 nan 8.250 nan 0.000 0.446 241 T N 1.178 115.780 114.554 0.081 0.000 2.770 241 T HA -0.089 4.200 4.350 -0.102 0.000 0.263 241 T C 2.085 176.829 174.700 0.073 0.000 1.039 241 T CA 1.001 63.150 62.100 0.082 0.000 1.142 241 T CB -0.230 68.696 68.868 0.097 0.000 0.868 241 T HN -0.082 nan 8.240 nan 0.000 0.435 242 V N 1.239 121.197 119.914 0.073 0.000 2.324 242 V HA -0.266 3.793 4.120 -0.102 0.000 0.250 242 V C 2.847 178.981 176.094 0.067 0.000 1.060 242 V CA 1.598 63.939 62.300 0.069 0.000 1.042 242 V CB -0.866 31.002 31.823 0.074 0.000 0.650 242 V HN 0.619 nan 8.190 nan 0.000 0.450 243 C N -0.138 119.201 119.300 0.066 0.000 2.440 243 C HA -0.044 4.355 4.460 -0.102 0.000 0.278 243 C C 3.074 178.112 174.990 0.080 0.000 1.295 243 C CA 0.530 59.587 59.018 0.065 0.000 1.738 243 C CB -1.393 26.381 27.740 0.057 0.000 1.987 243 C HN 0.653 nan 8.230 nan 0.000 0.492 244 A N 0.433 123.302 122.820 0.082 0.000 1.917 244 A HA -0.181 4.078 4.320 -0.102 0.000 0.219 244 A C 2.063 179.712 177.584 0.108 0.000 1.182 244 A CA 1.704 53.801 52.037 0.101 0.000 0.633 244 A CB -0.628 18.425 19.000 0.089 0.000 0.819 244 A HN 0.621 nan 8.150 nan 0.000 0.448 245 L N -0.955 120.318 121.223 0.084 0.000 2.217 245 L HA -0.059 4.220 4.340 -0.102 0.000 0.211 245 L C 2.210 179.121 176.870 0.068 0.000 1.107 245 L CA 0.586 55.469 54.840 0.072 0.000 0.783 245 L CB -0.262 41.831 42.059 0.057 0.000 0.919 245 L HN 0.347 nan 8.230 nan 0.000 0.442 246 L N -0.915 120.350 121.223 0.069 0.000 2.478 246 L HA -0.012 4.267 4.340 -0.102 0.000 0.223 246 L C 1.533 178.441 176.870 0.063 0.000 1.140 246 L CA -0.072 54.803 54.840 0.058 0.000 0.842 246 L CB -0.313 41.777 42.059 0.052 0.000 0.953 246 L HN 0.289 nan 8.230 nan 0.000 0.452 247 S N -1.746 114.012 115.700 0.096 0.000 2.669 247 S HA 0.099 4.508 4.470 -0.102 0.000 0.270 247 S C 0.659 175.305 174.600 0.076 0.000 1.225 247 S CA -0.759 57.519 58.200 0.130 0.000 0.991 247 S CB 0.999 64.350 63.200 0.252 0.000 0.987 247 S HN 0.081 nan 8.310 nan 0.000 0.552 248 D N -0.154 120.241 120.400 -0.008 0.000 2.378 248 D HA 0.012 4.591 4.640 -0.102 0.000 0.227 248 D C 0.192 176.284 176.300 -0.347 0.000 1.012 248 D CA 0.594 54.467 54.000 -0.212 0.000 0.905 248 D CB -0.181 40.406 40.800 -0.355 0.000 0.895 248 D HN 0.709 nan 8.370 nan 0.000 0.532 249 W N -0.042 121.268 121.300 0.017 0.000 3.290 249 W HA 0.163 4.766 4.660 -0.096 0.000 0.287 249 W C 0.436 176.967 176.519 0.020 0.000 1.288 249 W CA -0.293 57.063 57.345 0.018 0.000 1.725 249 W CB 0.613 30.085 29.460 0.019 0.000 1.103 249 W HN -0.182 nan 8.180 nan 0.000 0.670 250 L N 2.289 123.601 121.223 0.149 0.000 2.783 250 L HA 0.269 4.548 4.340 -0.102 0.000 0.265 250 L C -1.534 175.360 176.870 0.040 0.000 1.398 250 L CA -1.630 53.270 54.840 0.101 0.000 0.802 250 L CB 0.197 42.317 42.059 0.101 0.000 1.126 250 L HN -0.158 nan 8.230 nan 0.000 0.529 251 P HA 0.032 nan 4.420 nan 0.000 0.236 251 P C 0.772 178.066 177.300 -0.010 0.000 1.177 251 P CA 0.484 63.567 63.100 -0.028 0.000 0.773 251 P CB 0.777 32.433 31.700 -0.074 0.000 0.878 252 A N -0.860 121.963 122.820 0.006 0.000 2.594 252 A HA 0.352 4.611 4.320 -0.102 0.000 0.287 252 A C 0.333 177.926 177.584 0.015 0.000 1.227 252 A CA 0.001 52.043 52.037 0.008 0.000 0.952 252 A CB -0.187 18.818 19.000 0.008 0.000 1.161 252 A HN 0.021 nan 8.150 nan 0.000 0.524 253 T N 1.521 116.087 114.554 0.020 0.000 2.779 253 T HA 0.637 4.926 4.350 -0.102 0.000 0.280 253 T C -0.353 174.356 174.700 0.015 0.000 0.987 253 T CA -0.099 62.013 62.100 0.020 0.000 0.966 253 T CB 1.452 70.337 68.868 0.029 0.000 0.933 253 T HN 0.311 nan 8.240 nan 0.000 0.442 254 T N -0.109 114.449 114.554 0.008 0.000 2.792 254 T HA 0.608 4.897 4.350 -0.102 0.000 0.303 254 T C 0.973 175.669 174.700 -0.006 0.000 1.310 254 T CA -0.257 61.847 62.100 0.007 0.000 1.007 254 T CB 1.352 70.226 68.868 0.009 0.000 1.335 254 T HN 0.876 nan 8.240 nan 0.000 0.504 255 G N 0.717 109.512 108.800 -0.008 0.000 2.180 255 G HA2 -0.200 3.700 3.960 -0.102 0.000 0.263 255 G HA3 -0.200 3.700 3.960 -0.102 0.000 0.263 255 G C -0.224 174.651 174.900 -0.042 0.000 0.989 255 G CA 0.736 45.818 45.100 -0.031 0.000 0.692 255 G HN 0.868 nan 8.290 nan 0.000 0.526 256 D N -0.772 119.606 120.400 -0.036 0.000 2.414 256 D HA 0.721 5.300 4.640 -0.102 0.000 0.241 256 D C 0.068 176.316 176.300 -0.087 0.000 1.008 256 D CA -0.617 53.358 54.000 -0.042 0.000 1.001 256 D CB 1.375 42.167 40.800 -0.014 0.000 1.277 256 D HN 0.101 nan 8.370 nan 0.000 0.538 257 I N 1.990 122.489 120.570 -0.118 0.000 2.418 257 I HA 0.263 4.372 4.170 -0.102 0.000 0.287 257 I C -0.401 175.526 176.117 -0.316 0.000 1.008 257 I CA -0.696 60.435 61.300 -0.281 0.000 1.104 257 I CB 1.762 39.513 38.000 -0.416 0.000 1.264 257 I HN 0.133 nan 8.210 nan 0.000 0.438 258 I N 6.376 126.780 120.570 -0.277 0.000 2.331 258 I HA 0.195 4.304 4.170 -0.102 0.000 0.292 258 I C -0.514 175.428 176.117 -0.291 0.000 0.998 258 I CA -0.596 60.605 61.300 -0.166 0.000 1.267 258 I CB 0.627 38.610 38.000 -0.028 0.000 1.386 258 I HN 0.421 nan 8.210 nan 0.000 0.476 259 Y N 4.496 124.819 120.300 0.039 0.000 2.477 259 Y HA 0.426 4.916 4.550 -0.101 0.000 0.349 259 Y C 0.768 176.732 175.900 0.106 0.000 0.977 259 Y CA -0.500 57.625 58.100 0.042 0.000 1.214 259 Y CB 0.966 39.459 38.460 0.054 0.000 1.124 259 Y HN 0.650 nan 8.280 nan 0.000 0.521 260 A N 3.235 126.164 122.820 0.181 0.000 3.079 260 A HA 0.320 4.579 4.320 -0.102 0.000 0.315 260 A C 0.156 177.878 177.584 0.230 0.000 1.334 260 A CA -0.387 51.786 52.037 0.226 0.000 1.048 260 A CB -0.396 18.723 19.000 0.197 0.000 1.156 260 A HN 0.769 nan 8.150 nan 0.000 0.523 261 D N -0.100 120.413 120.400 0.187 0.000 2.567 261 D HA 0.167 4.746 4.640 -0.102 0.000 0.268 261 D C 0.842 177.183 176.300 0.067 0.000 1.448 261 D CA 0.633 54.560 54.000 -0.122 0.000 0.811 261 D CB -0.498 40.423 40.800 0.202 0.000 1.192 261 D HN 1.085 nan 8.370 nan 0.000 0.488 262 G N 0.357 109.368 108.800 0.351 0.000 2.162 262 G HA2 -0.104 3.795 3.960 -0.102 0.000 0.260 262 G HA3 -0.104 3.795 3.960 -0.102 0.000 0.260 262 G C 1.282 176.280 174.900 0.164 0.000 0.976 262 G CA 0.760 46.088 45.100 0.380 0.000 0.655 262 G HN 1.471 nan 8.290 nan 0.000 0.533 263 G N -1.138 107.724 108.800 0.103 0.000 2.176 263 G HA2 0.100 3.999 3.960 -0.102 0.000 0.253 263 G HA3 0.100 3.999 3.960 -0.102 0.000 0.253 263 G C 1.668 176.472 174.900 -0.160 0.000 0.979 263 G CA 1.293 46.383 45.100 -0.016 0.000 0.641 263 G HN 2.062 nan 8.290 nan 0.000 0.530 264 A N 0.792 123.489 122.820 -0.205 0.000 1.908 264 A HA -0.074 4.185 4.320 -0.102 0.000 0.218 264 A C 1.984 179.272 177.584 -0.493 0.000 1.181 264 A CA 2.292 54.039 52.037 -0.483 0.000 0.627 264 A CB -0.812 17.537 19.000 -1.086 0.000 0.818 264 A HN 1.403 nan 8.150 nan 0.000 0.445 265 H N 0.045 118.838 119.070 -0.462 0.000 2.545 265 H HA -0.057 4.438 4.556 -0.101 0.000 0.282 265 H C 1.453 176.584 175.328 -0.328 0.000 1.020 265 H CA 1.752 57.553 56.048 -0.413 0.000 1.243 265 H CB -0.818 28.703 29.762 -0.401 0.000 1.377 265 H HN 0.506 nan 8.280 nan 0.000 0.581 266 T N -1.820 112.297 114.554 -0.729 0.000 3.129 266 T HA 0.077 4.366 4.350 -0.102 0.000 0.251 266 T C 0.453 174.965 174.700 -0.314 0.000 1.117 266 T CA -0.301 61.470 62.100 -0.547 0.000 1.034 266 T CB 0.213 68.791 68.868 -0.483 0.000 0.968 266 T HN 0.159 nan 8.240 nan 0.000 0.526 267 Q N 0.727 120.355 119.800 -0.286 0.000 2.330 267 Q HA 0.443 4.722 4.340 -0.102 0.000 0.269 267 Q C 0.462 176.346 176.000 -0.194 0.000 1.022 267 Q CA -0.645 55.034 55.803 -0.207 0.000 0.796 267 Q CB 2.252 30.880 28.738 -0.183 0.000 1.271 267 Q HN 0.141 nan 8.270 nan 0.000 0.450 268 L N 2.893 124.027 121.223 -0.148 0.000 2.017 268 L HA 0.011 4.290 4.340 -0.102 0.000 0.208 268 L C 0.270 177.069 176.870 -0.118 0.000 1.073 268 L CA 1.898 56.663 54.840 -0.125 0.000 0.745 268 L CB 0.079 42.081 42.059 -0.095 0.000 0.894 268 L HN 0.654 nan 8.230 nan 0.000 0.432 269 L N 0.000 121.160 121.223 -0.105 0.000 2.949 269 L HA 0.000 4.279 4.340 -0.102 0.000 0.249 269 L CA 0.000 54.786 54.840 -0.091 0.000 0.813 269 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502