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 2h7i_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.724 174.700 0.040 0.000 1.109 2 T CA 0.000 62.121 62.100 0.035 0.000 1.349 2 T CB 0.000 68.888 68.868 0.033 0.000 0.612 3 G N 0.784 109.607 108.800 0.038 0.000 2.651 3 G HA2 0.475 4.435 3.960 -0.000 0.000 0.260 3 G HA3 0.475 4.435 3.960 -0.000 0.000 0.260 3 G C 1.056 175.995 174.900 0.066 0.000 1.216 3 G CA -0.383 44.741 45.100 0.041 0.000 0.913 3 G HN 0.460 nan 8.290 nan 0.000 0.535 4 L N -0.707 120.558 121.223 0.069 0.000 2.131 4 L HA 0.121 4.461 4.340 -0.000 0.000 0.210 4 L C 1.793 178.741 176.870 0.130 0.000 1.092 4 L CA 1.555 56.464 54.840 0.115 0.000 0.759 4 L CB -0.161 41.955 42.059 0.095 0.000 0.903 4 L HN 0.413 nan 8.230 nan 0.000 0.435 5 L N -0.586 120.687 121.223 0.083 0.000 3.141 5 L HA 0.249 4.589 4.340 -0.000 0.000 0.267 5 L C -0.018 176.880 176.870 0.046 0.000 1.281 5 L CA -0.437 54.443 54.840 0.066 0.000 1.037 5 L CB -0.231 41.858 42.059 0.051 0.000 1.407 5 L HN 0.035 nan 8.230 nan 0.000 0.566 6 D N 1.493 121.924 120.400 0.051 0.000 2.487 6 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 6 D C 1.266 177.583 176.300 0.028 0.000 1.154 6 D CA 1.719 55.742 54.000 0.037 0.000 0.876 6 D CB 1.304 42.129 40.800 0.042 0.000 1.161 6 D HN 0.487 nan 8.370 nan 0.000 0.478 7 G N 3.415 112.226 108.800 0.018 0.000 2.179 7 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 7 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 7 G C 0.387 175.292 174.900 0.009 0.000 0.977 7 G CA 0.351 45.459 45.100 0.012 0.000 0.641 7 G HN 0.538 nan 8.290 nan 0.000 0.533 8 K N 0.575 120.983 120.400 0.012 0.000 2.205 8 K HA 0.515 4.835 4.320 -0.000 0.000 0.279 8 K C 0.470 177.072 176.600 0.004 0.000 1.027 8 K CA -0.494 55.798 56.287 0.009 0.000 0.932 8 K CB 0.789 33.298 32.500 0.015 0.000 1.032 8 K HN 0.196 nan 8.250 nan 0.000 0.466 9 R N 3.248 123.748 120.500 0.000 0.000 2.255 9 R HA 0.437 4.777 4.340 -0.000 0.000 0.326 9 R C -0.430 175.867 176.300 -0.004 0.000 0.986 9 R CA -0.400 55.697 56.100 -0.004 0.000 0.847 9 R CB 0.630 30.926 30.300 -0.006 0.000 1.111 9 R HN 0.472 nan 8.270 nan 0.000 0.452 10 I N 3.873 124.439 120.570 -0.005 0.000 2.582 10 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 10 I C -0.634 175.479 176.117 -0.008 0.000 1.066 10 I CA -0.971 60.327 61.300 -0.003 0.000 1.053 10 I CB 2.322 40.324 38.000 0.004 0.000 1.241 10 I HN 0.391 nan 8.210 nan 0.000 0.421 11 L N 7.212 128.431 121.223 -0.006 0.000 2.275 11 L HA 0.628 4.968 4.340 -0.000 0.000 0.288 11 L C -1.129 175.742 176.870 0.001 0.000 1.046 11 L CA -0.432 54.403 54.840 -0.008 0.000 0.805 11 L CB 1.217 43.269 42.059 -0.012 0.000 1.193 11 L HN 0.363 nan 8.230 nan 0.000 0.426 12 V N 4.568 124.480 119.914 -0.003 0.000 2.407 12 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 12 V C 0.076 176.172 176.094 0.003 0.000 1.018 12 V CA -0.383 61.920 62.300 0.004 0.000 0.842 12 V CB 1.563 33.382 31.823 -0.008 0.000 0.996 12 V HN 0.927 nan 8.190 nan 0.000 0.426 13 S N 2.894 118.597 115.700 0.006 0.000 2.745 13 S HA 0.849 5.319 4.470 -0.000 0.000 0.292 13 S C 0.951 175.550 174.600 -0.002 0.000 1.133 13 S CA 0.165 58.359 58.200 -0.009 0.000 0.998 13 S CB 1.709 64.879 63.200 -0.050 0.000 1.087 13 S HN 2.175 nan 8.310 nan 0.000 0.551 14 G N -0.223 108.579 108.800 0.002 0.000 2.175 14 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 14 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 14 G C -0.079 174.863 174.900 0.070 0.000 0.982 14 G CA 0.019 45.135 45.100 0.027 0.000 0.641 14 G HN 0.791 nan 8.290 nan 0.000 0.527 15 I N 0.473 121.090 120.570 0.078 0.000 2.416 15 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 15 I C 1.248 177.425 176.117 0.100 0.000 1.051 15 I CA -0.323 61.044 61.300 0.112 0.000 1.375 15 I CB 1.267 39.345 38.000 0.130 0.000 1.407 15 I HN 0.102 nan 8.210 nan 0.000 0.516 16 I N 4.166 124.792 120.570 0.093 0.000 4.866 16 I HA 0.084 4.254 4.170 -0.000 0.000 0.325 16 I C 0.561 176.699 176.117 0.035 0.000 1.240 16 I CA 0.684 62.024 61.300 0.067 0.000 1.355 16 I CB 0.794 38.841 38.000 0.078 0.000 1.395 16 I HN 0.691 nan 8.210 nan 0.000 0.479 17 T N -2.456 112.112 114.554 0.023 0.000 2.812 17 T HA 0.278 4.628 4.350 -0.000 0.000 0.294 17 T C 0.265 174.877 174.700 -0.147 0.000 1.159 17 T CA 0.029 62.101 62.100 -0.046 0.000 1.008 17 T CB 1.108 69.953 68.868 -0.037 0.000 1.289 17 T HN 0.184 nan 8.240 nan 0.000 0.514 18 D N 0.232 120.447 120.400 -0.309 0.000 2.378 18 D HA -0.057 4.583 4.640 -0.000 0.000 0.227 18 D C 1.548 177.587 176.300 -0.435 0.000 1.012 18 D CA 0.930 54.499 54.000 -0.718 0.000 0.905 18 D CB -0.168 40.237 40.800 -0.658 0.000 0.895 18 D HN 0.548 nan 8.370 nan 0.000 0.532 19 S N -0.940 114.682 115.700 -0.130 0.000 2.524 19 S HA 0.112 4.582 4.470 -0.000 0.000 0.215 19 S C 0.808 175.495 174.600 0.146 0.000 0.986 19 S CA -0.581 57.654 58.200 0.059 0.000 0.911 19 S CB 0.020 63.234 63.200 0.023 0.000 0.805 19 S HN -0.005 nan 8.310 nan 0.000 0.501 20 S N 1.986 117.753 115.700 0.112 0.000 2.552 20 S HA 0.245 4.715 4.470 -0.000 0.000 0.289 20 S C 1.332 176.090 174.600 0.263 0.000 1.304 20 S CA -0.296 57.999 58.200 0.158 0.000 1.063 20 S CB 0.189 63.476 63.200 0.144 0.000 0.848 20 S HN 0.418 nan 8.310 nan 0.000 0.499 21 I N 2.209 122.903 120.570 0.207 0.000 2.264 21 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 21 I C 2.471 178.724 176.117 0.227 0.000 1.111 21 I CA 1.418 62.853 61.300 0.224 0.000 1.382 21 I CB -0.508 37.577 38.000 0.143 0.000 1.060 21 I HN 0.786 nan 8.210 nan 0.000 0.418 22 A N 0.400 123.323 122.820 0.172 0.000 2.019 22 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 22 A C 2.186 179.834 177.584 0.106 0.000 1.164 22 A CA 1.245 53.357 52.037 0.124 0.000 0.644 22 A CB -0.841 18.215 19.000 0.093 0.000 0.805 22 A HN 0.472 nan 8.150 nan 0.000 0.449 23 F N 0.204 120.152 119.950 -0.003 0.000 2.146 23 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 23 F C 2.440 178.142 175.800 -0.164 0.000 1.096 23 F CA 1.997 59.931 58.000 -0.110 0.000 1.275 23 F CB -0.223 38.658 39.000 -0.198 0.000 1.008 23 F HN 0.380 nan 8.300 nan 0.000 0.480 24 H N -0.142 119.065 119.070 0.228 0.000 2.428 24 H HA -0.033 4.523 4.556 -0.000 0.000 0.296 24 H C 2.489 177.832 175.328 0.025 0.000 1.062 24 H CA 1.773 57.900 56.048 0.132 0.000 1.350 24 H CB -0.265 29.581 29.762 0.141 0.000 1.403 24 H HN 0.344 nan 8.280 nan 0.000 0.533 25 I N 0.686 121.330 120.570 0.123 0.000 2.252 25 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 25 I C 2.817 178.926 176.117 -0.013 0.000 1.102 25 I CA 0.901 62.240 61.300 0.066 0.000 1.385 25 I CB -0.241 37.802 38.000 0.071 0.000 1.064 25 I HN 0.142 nan 8.210 nan 0.000 0.414 26 A N 0.848 123.614 122.820 -0.091 0.000 1.877 26 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 26 A C 2.437 179.903 177.584 -0.196 0.000 1.186 26 A CA 1.876 53.816 52.037 -0.162 0.000 0.620 26 A CB -0.685 18.161 19.000 -0.258 0.000 0.822 26 A HN 0.357 nan 8.150 nan 0.000 0.443 27 R N -0.350 119.979 120.500 -0.285 0.000 2.080 27 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 27 R C 1.914 178.168 176.300 -0.077 0.000 1.137 27 R CA 2.055 58.025 56.100 -0.217 0.000 0.943 27 R CB -0.507 29.669 30.300 -0.206 0.000 0.846 27 R HN 0.281 nan 8.270 nan 0.000 0.431 28 V N 1.178 121.079 119.914 -0.022 0.000 2.407 28 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 28 V C 2.525 178.621 176.094 0.003 0.000 1.055 28 V CA 1.814 64.121 62.300 0.012 0.000 1.049 28 V CB -0.729 31.120 31.823 0.044 0.000 0.662 28 V HN 0.576 nan 8.190 nan 0.000 0.455 29 A N -0.694 122.122 122.820 -0.008 0.000 1.902 29 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 29 A C 2.197 179.774 177.584 -0.012 0.000 1.181 29 A CA 1.921 53.956 52.037 -0.002 0.000 0.623 29 A CB -0.450 18.546 19.000 -0.008 0.000 0.818 29 A HN 0.620 nan 8.150 nan 0.000 0.443 30 Q N -0.600 119.178 119.800 -0.036 0.000 2.119 30 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 30 Q C 1.895 177.884 176.000 -0.019 0.000 0.972 30 Q CA 1.481 57.263 55.803 -0.035 0.000 0.847 30 Q CB -0.205 28.497 28.738 -0.060 0.000 0.903 30 Q HN 0.772 nan 8.270 nan 0.000 0.433 31 E N 0.465 120.656 120.200 -0.016 0.000 2.204 31 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 31 E C 1.355 177.959 176.600 0.006 0.000 0.990 31 E CA 0.624 57.022 56.400 -0.003 0.000 0.821 31 E CB 0.135 29.837 29.700 0.004 0.000 0.750 31 E HN 0.232 nan 8.360 nan 0.000 0.477 32 Q N -0.591 119.215 119.800 0.010 0.000 2.247 32 Q HA 0.111 4.451 4.340 -0.000 0.000 0.205 32 Q C 0.876 176.890 176.000 0.023 0.000 0.896 32 Q CA 0.525 56.340 55.803 0.021 0.000 0.950 32 Q CB 1.105 29.862 28.738 0.032 0.000 1.054 32 Q HN 0.427 nan 8.270 nan 0.000 0.482 33 G N 0.254 109.062 108.800 0.013 0.000 2.176 33 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.253 33 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.253 33 G C 0.383 175.289 174.900 0.010 0.000 0.979 33 G CA 0.115 45.223 45.100 0.013 0.000 0.641 33 G HN 0.585 nan 8.290 nan 0.000 0.530 34 A N -0.194 122.630 122.820 0.007 0.000 2.371 34 A HA 0.663 4.983 4.320 -0.000 0.000 0.257 34 A C 0.503 178.083 177.584 -0.007 0.000 1.089 34 A CA 0.682 52.721 52.037 0.003 0.000 0.794 34 A CB 0.566 19.568 19.000 0.004 0.000 1.029 34 A HN 0.732 nan 8.150 nan 0.000 0.488 35 Q N 1.941 121.737 119.800 -0.007 0.000 2.340 35 Q HA 0.574 4.914 4.340 -0.000 0.000 0.259 35 Q C -1.396 174.595 176.000 -0.016 0.000 0.964 35 Q CA -0.315 55.481 55.803 -0.012 0.000 0.900 35 Q CB 0.562 29.295 28.738 -0.008 0.000 1.228 35 Q HN 0.723 nan 8.270 nan 0.000 0.449 36 L N 2.916 124.124 121.223 -0.024 0.000 2.352 36 L HA 0.703 5.043 4.340 -0.000 0.000 0.269 36 L C -0.621 176.234 176.870 -0.026 0.000 1.034 36 L CA -1.202 53.621 54.840 -0.027 0.000 0.806 36 L CB 1.920 43.953 42.059 -0.042 0.000 1.244 36 L HN 0.362 nan 8.230 nan 0.000 0.447 37 V N 2.740 122.640 119.914 -0.024 0.000 2.623 37 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 37 V C -0.270 175.811 176.094 -0.021 0.000 1.054 37 V CA -0.392 61.895 62.300 -0.022 0.000 0.882 37 V CB 2.076 33.888 31.823 -0.019 0.000 1.002 37 V HN 0.486 nan 8.190 nan 0.000 0.424 38 L N 4.063 125.273 121.223 -0.021 0.000 2.331 38 L HA 0.848 5.188 4.340 -0.000 0.000 0.275 38 L C 0.257 177.122 176.870 -0.008 0.000 1.022 38 L CA -0.464 54.366 54.840 -0.016 0.000 0.812 38 L CB 2.273 44.321 42.059 -0.018 0.000 1.257 38 L HN 0.767 nan 8.230 nan 0.000 0.435 39 T N -1.264 113.291 114.554 0.001 0.000 2.841 39 T HA 0.805 5.154 4.350 -0.000 0.000 0.283 39 T C -0.268 174.450 174.700 0.030 0.000 1.000 39 T CA -0.687 61.419 62.100 0.009 0.000 0.977 39 T CB 1.985 70.857 68.868 0.007 0.000 0.979 39 T HN 0.779 nan 8.240 nan 0.000 0.446 40 G N 1.255 110.083 108.800 0.045 0.000 2.574 40 G HA2 0.630 4.590 3.960 -0.000 0.000 0.299 40 G HA3 0.630 4.590 3.960 -0.000 0.000 0.299 40 G C -1.947 173.039 174.900 0.144 0.000 1.298 40 G CA -0.884 44.262 45.100 0.077 0.000 0.952 40 G HN 0.744 nan 8.290 nan 0.000 0.477 41 F N 1.627 121.571 119.950 -0.010 0.000 2.426 41 F HA 0.501 5.027 4.527 -0.000 0.000 0.348 41 F C 0.797 176.586 175.800 -0.018 0.000 1.124 41 F CA -0.675 57.317 58.000 -0.012 0.000 1.008 41 F CB 1.560 40.536 39.000 -0.038 0.000 1.139 41 F HN 0.724 nan 8.300 nan 0.000 0.452 42 D N 2.928 122.964 120.400 -0.608 0.000 4.271 42 D HA -0.312 4.328 4.640 -0.000 0.000 0.214 42 D C 0.461 176.568 176.300 -0.322 0.000 1.148 42 D CA 2.094 55.703 54.000 -0.651 0.000 2.322 42 D CB -0.584 39.498 40.800 -1.196 0.000 1.183 42 D HN 0.763 nan 8.370 nan 0.000 0.405 43 R N 1.007 121.338 120.500 -0.281 0.000 4.138 43 R HA 0.204 4.544 4.340 -0.000 0.000 0.206 43 R C 1.162 177.410 176.300 -0.088 0.000 1.667 43 R CA -0.431 55.579 56.100 -0.151 0.000 1.481 43 R CB 0.059 30.284 30.300 -0.125 0.000 1.388 43 R HN 0.294 nan 8.270 nan 0.000 0.776 44 L N 0.729 121.906 121.223 -0.077 0.000 2.131 44 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 44 L C 2.451 179.303 176.870 -0.031 0.000 1.092 44 L CA 1.718 56.532 54.840 -0.043 0.000 0.759 44 L CB -0.790 41.245 42.059 -0.041 0.000 0.903 44 L HN 0.486 nan 8.230 nan 0.000 0.435 45 R N 0.136 120.614 120.500 -0.037 0.000 2.073 45 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 45 R C 2.375 178.662 176.300 -0.021 0.000 1.134 45 R CA 1.432 57.516 56.100 -0.027 0.000 0.952 45 R CB -0.222 30.060 30.300 -0.030 0.000 0.850 45 R HN 0.224 nan 8.270 nan 0.000 0.433 46 L N 1.087 122.294 121.223 -0.027 0.000 2.017 46 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 46 L C 2.007 178.875 176.870 -0.005 0.000 1.073 46 L CA 1.725 56.553 54.840 -0.020 0.000 0.745 46 L CB -0.388 41.655 42.059 -0.028 0.000 0.894 46 L HN 0.229 nan 8.230 nan 0.000 0.432 47 I N -0.713 119.856 120.570 -0.001 0.000 2.264 47 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 47 I C 2.549 178.685 176.117 0.031 0.000 1.111 47 I CA 0.909 62.223 61.300 0.023 0.000 1.382 47 I CB -0.515 37.499 38.000 0.022 0.000 1.060 47 I HN 0.420 nan 8.210 nan 0.000 0.418 48 Q N 0.868 120.675 119.800 0.013 0.000 2.050 48 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 48 Q C 2.308 178.322 176.000 0.022 0.000 0.980 48 Q CA 1.530 57.341 55.803 0.013 0.000 0.840 48 Q CB -0.447 28.291 28.738 -0.000 0.000 0.898 48 Q HN 0.366 nan 8.270 nan 0.000 0.424 49 R N 0.225 120.734 120.500 0.015 0.000 2.096 49 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 49 R C 2.062 178.381 176.300 0.031 0.000 1.127 49 R CA 0.926 57.034 56.100 0.014 0.000 0.968 49 R CB -0.221 30.079 30.300 0.000 0.000 0.861 49 R HN 0.242 nan 8.270 nan 0.000 0.440 50 I N 1.159 121.754 120.570 0.041 0.000 2.202 50 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 50 I C 2.329 178.571 176.117 0.207 0.000 1.091 50 I CA 1.968 63.308 61.300 0.067 0.000 1.368 50 I CB -1.604 36.428 38.000 0.052 0.000 1.058 50 I HN 0.275 nan 8.210 nan 0.000 0.410 51 T N -2.298 112.363 114.554 0.179 0.000 3.113 51 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 51 T C 1.316 176.069 174.700 0.089 0.000 1.143 51 T CA 0.705 62.898 62.100 0.155 0.000 1.090 51 T CB -0.337 68.564 68.868 0.056 0.000 0.922 51 T HN 0.149 nan 8.240 nan 0.000 0.521 52 D N 1.478 121.925 120.400 0.079 0.000 2.264 52 D HA -0.000 4.640 4.640 -0.000 0.000 0.208 52 D C 2.082 178.419 176.300 0.063 0.000 0.966 52 D CA 0.626 54.655 54.000 0.048 0.000 0.864 52 D CB -0.138 40.682 40.800 0.033 0.000 0.933 52 D HN 0.281 nan 8.370 nan 0.000 0.499 53 R N -0.185 120.388 120.500 0.123 0.000 2.307 53 R HA 0.180 4.520 4.340 -0.000 0.000 0.199 53 R C 0.589 176.975 176.300 0.143 0.000 1.000 53 R CA -0.053 56.137 56.100 0.149 0.000 1.023 53 R CB -0.241 30.179 30.300 0.199 0.000 0.908 53 R HN 0.175 nan 8.270 nan 0.000 0.473 54 L N 1.068 122.322 121.223 0.051 0.000 2.467 54 L HA 0.070 4.410 4.340 -0.000 0.000 0.270 54 L C -1.126 175.715 176.870 -0.048 0.000 1.205 54 L CA -1.344 53.434 54.840 -0.105 0.000 0.828 54 L CB 0.399 42.325 42.059 -0.222 0.000 1.101 54 L HN -0.030 nan 8.230 nan 0.000 0.479 55 P HA -0.161 nan 4.420 nan 0.000 0.216 55 P C -0.312 176.972 177.300 -0.027 0.000 1.154 55 P CA 1.288 64.370 63.100 -0.031 0.000 0.865 55 P CB 0.246 31.924 31.700 -0.036 0.000 0.789 56 A N -2.178 120.617 122.820 -0.041 0.000 2.485 56 A HA 0.497 4.817 4.320 -0.000 0.000 0.292 56 A C -0.449 177.115 177.584 -0.034 0.000 1.147 56 A CA -0.718 51.300 52.037 -0.031 0.000 0.750 56 A CB 1.133 20.116 19.000 -0.028 0.000 1.331 56 A HN -0.269 nan 8.150 nan 0.000 0.419 57 K N 0.055 120.441 120.400 -0.024 0.000 2.295 57 K HA 0.544 4.864 4.320 -0.000 0.000 0.270 57 K C -0.352 176.232 176.600 -0.028 0.000 1.011 57 K CA 0.313 56.587 56.287 -0.022 0.000 0.953 57 K CB 1.361 33.852 32.500 -0.015 0.000 0.956 57 K HN 0.949 nan 8.250 nan 0.000 0.477 58 A N 4.223 127.026 122.820 -0.028 0.000 2.465 58 A HA 0.432 4.752 4.320 -0.000 0.000 0.292 58 A C -2.690 174.880 177.584 -0.024 0.000 1.041 58 A CA -1.413 50.606 52.037 -0.030 0.000 0.718 58 A CB 1.112 20.086 19.000 -0.043 0.000 1.266 58 A HN 0.362 nan 8.150 nan 0.000 0.403 59 P HA 0.301 nan 4.420 nan 0.000 0.265 59 P C -0.707 176.582 177.300 -0.020 0.000 1.193 59 P CA 0.009 63.098 63.100 -0.019 0.000 0.765 59 P CB 0.454 32.143 31.700 -0.019 0.000 0.823 60 L N 5.002 126.214 121.223 -0.018 0.000 2.296 60 L HA 0.441 4.780 4.340 -0.000 0.000 0.286 60 L C -1.250 175.606 176.870 -0.024 0.000 1.023 60 L CA -0.161 54.669 54.840 -0.017 0.000 0.812 60 L CB 0.476 42.528 42.059 -0.011 0.000 1.223 60 L HN 0.214 nan 8.230 nan 0.000 0.421 61 L N 4.012 125.220 121.223 -0.025 0.000 2.346 61 L HA 0.545 4.885 4.340 -0.000 0.000 0.274 61 L C -0.107 176.738 176.870 -0.042 0.000 1.007 61 L CA -0.736 54.080 54.840 -0.041 0.000 0.818 61 L CB 1.935 43.969 42.059 -0.041 0.000 1.284 61 L HN 0.618 nan 8.230 nan 0.000 0.424 62 E N 2.867 123.019 120.200 -0.080 0.000 2.289 62 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 62 E C -1.453 175.095 176.600 -0.087 0.000 1.032 62 E CA -0.559 55.794 56.400 -0.078 0.000 0.854 62 E CB 1.261 30.880 29.700 -0.136 0.000 1.046 62 E HN 0.389 nan 8.360 nan 0.000 0.409 63 L N 5.050 126.323 121.223 0.083 0.000 2.611 63 L HA 0.312 4.652 4.340 -0.000 0.000 0.263 63 L C -1.895 175.147 176.870 0.288 0.000 0.969 63 L CA -0.502 54.445 54.840 0.178 0.000 0.894 63 L CB 1.827 43.931 42.059 0.076 0.000 1.229 63 L HN 0.528 nan 8.230 nan 0.000 0.416 64 D N 3.387 124.050 120.400 0.438 0.000 2.412 64 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 64 D C 1.211 177.487 176.300 -0.040 0.000 1.093 64 D CA -0.139 53.952 54.000 0.152 0.000 0.850 64 D CB 1.686 42.574 40.800 0.147 0.000 1.046 64 D HN 0.418 nan 8.370 nan 0.000 0.507 65 V N 1.973 121.800 119.914 -0.145 0.000 3.026 65 V HA -0.156 3.963 4.120 -0.000 0.000 0.265 65 V C 1.366 177.365 176.094 -0.157 0.000 1.121 65 V CA 1.295 63.537 62.300 -0.098 0.000 1.142 65 V CB -0.713 31.064 31.823 -0.077 0.000 0.730 65 V HN 0.533 nan 8.190 nan 0.000 0.503 66 Q N 0.822 120.440 119.800 -0.304 0.000 2.360 66 Q HA 0.178 4.518 4.340 -0.000 0.000 0.202 66 Q C 0.622 176.540 176.000 -0.136 0.000 0.915 66 Q CA 0.106 55.694 55.803 -0.358 0.000 0.943 66 Q CB 0.119 28.587 28.738 -0.450 0.000 1.064 66 Q HN 0.843 nan 8.270 nan 0.000 0.511 67 N N 0.848 119.455 118.700 -0.156 0.000 2.462 67 N HA 0.002 4.742 4.740 -0.000 0.000 0.242 67 N C 0.485 175.960 175.510 -0.059 0.000 1.010 67 N CA -0.075 52.857 53.050 -0.196 0.000 0.939 67 N CB 0.876 39.006 38.487 -0.595 0.000 1.127 67 N HN -0.105 nan 8.380 nan 0.000 0.509 68 E N 2.361 122.560 120.200 -0.002 0.000 2.118 68 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 68 E C 0.909 177.547 176.600 0.063 0.000 0.992 68 E CA 1.528 57.958 56.400 0.049 0.000 0.804 68 E CB 0.201 29.929 29.700 0.046 0.000 0.741 68 E HN 0.683 nan 8.360 nan 0.000 0.458 69 E N -1.068 119.167 120.200 0.058 0.000 2.072 69 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 69 E C 1.952 178.667 176.600 0.192 0.000 0.985 69 E CA 0.996 57.461 56.400 0.108 0.000 0.801 69 E CB -0.161 29.607 29.700 0.113 0.000 0.750 69 E HN 0.396 nan 8.360 nan 0.000 0.452 70 H N 0.572 119.657 119.070 0.024 0.000 2.352 70 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 70 H C 2.134 177.473 175.328 0.019 0.000 1.097 70 H CA 1.033 57.094 56.048 0.022 0.000 1.311 70 H CB -0.357 29.421 29.762 0.027 0.000 1.377 70 H HN 0.102 nan 8.280 nan 0.000 0.504 71 L N -0.510 120.810 121.223 0.161 0.000 2.093 71 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 71 L C 2.658 179.565 176.870 0.062 0.000 1.085 71 L CA 0.940 55.835 54.840 0.092 0.000 0.755 71 L CB -0.481 41.630 42.059 0.086 0.000 0.904 71 L HN 0.257 nan 8.230 nan 0.000 0.435 72 A N -0.197 122.663 122.820 0.067 0.000 2.019 72 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 72 A C 2.404 180.010 177.584 0.035 0.000 1.164 72 A CA 1.910 53.975 52.037 0.047 0.000 0.644 72 A CB -0.444 18.585 19.000 0.049 0.000 0.805 72 A HN 0.513 nan 8.150 nan 0.000 0.449 73 S N -1.452 114.271 115.700 0.039 0.000 2.524 73 S HA 0.118 4.588 4.470 -0.000 0.000 0.215 73 S C 1.567 176.169 174.600 0.003 0.000 0.986 73 S CA 0.493 58.704 58.200 0.018 0.000 0.911 73 S CB -0.267 62.942 63.200 0.015 0.000 0.805 73 S HN 0.284 nan 8.310 nan 0.000 0.501 74 L N 2.773 124.001 121.223 0.009 0.000 1.990 74 L HA -0.019 4.321 4.340 -0.000 0.000 0.213 74 L C 2.698 179.561 176.870 -0.013 0.000 1.072 74 L CA 2.185 57.022 54.840 -0.005 0.000 0.755 74 L CB -1.337 40.725 42.059 0.005 0.000 0.889 74 L HN 0.382 nan 8.230 nan 0.000 0.432 75 A N -0.781 122.032 122.820 -0.011 0.000 1.908 75 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 75 A C 2.346 179.923 177.584 -0.012 0.000 1.181 75 A CA 1.822 53.849 52.037 -0.016 0.000 0.627 75 A CB -1.632 17.359 19.000 -0.016 0.000 0.818 75 A HN 0.574 nan 8.150 nan 0.000 0.445 76 G N -0.805 107.991 108.800 -0.008 0.000 2.418 76 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 76 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 76 G C 1.764 176.657 174.900 -0.012 0.000 1.158 76 G CA 0.837 45.933 45.100 -0.007 0.000 0.771 76 G HN 0.569 nan 8.290 nan 0.000 0.545 77 R N -0.284 120.206 120.500 -0.017 0.000 2.092 77 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 77 R C 2.622 178.908 176.300 -0.022 0.000 1.119 77 R CA 0.930 57.016 56.100 -0.023 0.000 0.970 77 R CB -0.392 29.887 30.300 -0.035 0.000 0.864 77 R HN 0.306 nan 8.270 nan 0.000 0.440 78 V N 0.398 120.300 119.914 -0.020 0.000 2.358 78 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 78 V C 2.110 178.194 176.094 -0.016 0.000 1.047 78 V CA 2.085 64.373 62.300 -0.020 0.000 1.035 78 V CB -0.479 31.331 31.823 -0.021 0.000 0.658 78 V HN 0.368 nan 8.190 nan 0.000 0.452 79 T N -0.287 114.259 114.554 -0.014 0.000 2.788 79 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 79 T C 1.881 176.575 174.700 -0.010 0.000 1.044 79 T CA 1.766 63.860 62.100 -0.010 0.000 1.139 79 T CB -0.251 68.613 68.868 -0.007 0.000 0.867 79 T HN 0.689 nan 8.240 nan 0.000 0.454 80 E N 1.215 121.409 120.200 -0.011 0.000 2.077 80 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 80 E C 2.341 178.934 176.600 -0.012 0.000 0.989 80 E CA 1.262 57.656 56.400 -0.011 0.000 0.800 80 E CB -0.215 29.477 29.700 -0.013 0.000 0.746 80 E HN 0.492 nan 8.360 nan 0.000 0.452 81 A N 1.621 124.432 122.820 -0.014 0.000 1.929 81 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 81 A C 2.217 179.794 177.584 -0.013 0.000 1.176 81 A CA 1.244 53.272 52.037 -0.015 0.000 0.628 81 A CB -0.559 18.430 19.000 -0.018 0.000 0.816 81 A HN 0.518 nan 8.150 nan 0.000 0.444 82 I N -4.299 116.264 120.570 -0.012 0.000 3.883 82 I HA 0.497 4.667 4.170 -0.000 0.000 0.326 82 I C 0.815 176.927 176.117 -0.008 0.000 1.283 82 I CA 0.272 61.566 61.300 -0.010 0.000 1.161 82 I CB -0.366 37.628 38.000 -0.010 0.000 1.012 82 I HN 0.361 nan 8.210 nan 0.000 0.421 83 G N 1.993 110.789 108.800 -0.007 0.000 3.019 83 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 83 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 83 G C -0.090 174.808 174.900 -0.004 0.000 1.056 83 G CA -0.533 44.564 45.100 -0.005 0.000 0.774 83 G HN 0.827 nan 8.290 nan 0.000 0.583 84 A N 1.014 123.833 122.820 -0.003 0.000 2.561 84 A HA 0.681 5.001 4.320 -0.000 0.000 0.234 84 A C 2.129 179.713 177.584 -0.000 0.000 1.055 84 A CA 2.342 54.378 52.037 -0.001 0.000 0.756 84 A CB 0.119 19.118 19.000 -0.001 0.000 0.986 84 A HN 3.012 nan 8.150 nan 0.000 0.505 85 G N 1.589 110.390 108.800 0.001 0.000 2.217 85 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 85 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 85 G C 0.136 175.037 174.900 0.002 0.000 0.990 85 G CA 0.273 45.375 45.100 0.002 0.000 0.627 85 G HN 0.871 nan 8.290 nan 0.000 0.522 86 N N 0.779 119.479 118.700 0.000 0.000 2.405 86 N HA 0.599 5.339 4.740 -0.000 0.000 0.299 86 N C -0.104 175.405 175.510 -0.002 0.000 1.075 86 N CA -0.091 52.959 53.050 -0.001 0.000 0.884 86 N CB 1.620 40.105 38.487 -0.003 0.000 1.194 86 N HN 0.406 nan 8.380 nan 0.000 0.491 87 K N 0.756 121.155 120.400 -0.002 0.000 2.346 87 K HA 0.553 4.873 4.320 -0.000 0.000 0.238 87 K C -0.332 176.263 176.600 -0.009 0.000 1.039 87 K CA -0.774 55.510 56.287 -0.005 0.000 0.861 87 K CB 1.782 34.283 32.500 0.001 0.000 1.278 87 K HN 0.222 nan 8.250 nan 0.000 0.460 88 L N 1.252 122.466 121.223 -0.015 0.000 2.375 88 L HA 0.157 4.497 4.340 -0.000 0.000 0.271 88 L C 0.592 177.453 176.870 -0.015 0.000 1.107 88 L CA -0.028 54.802 54.840 -0.017 0.000 0.806 88 L CB 0.678 42.721 42.059 -0.027 0.000 1.146 88 L HN 0.669 nan 8.230 nan 0.000 0.447 89 D N 1.017 121.411 120.400 -0.010 0.000 2.423 89 D HA 0.182 4.822 4.640 -0.000 0.000 0.208 89 D C 0.513 176.811 176.300 -0.004 0.000 1.068 89 D CA 0.371 54.368 54.000 -0.006 0.000 0.860 89 D CB 1.459 42.258 40.800 -0.002 0.000 0.992 89 D HN 0.660 nan 8.370 nan 0.000 0.504 90 G N 0.130 108.927 108.800 -0.004 0.000 2.718 90 G HA2 0.512 4.472 3.960 -0.000 0.000 0.295 90 G HA3 0.512 4.472 3.960 -0.000 0.000 0.295 90 G C -1.543 173.357 174.900 -0.000 0.000 1.421 90 G CA -0.327 44.775 45.100 0.003 0.000 0.902 90 G HN -0.077 nan 8.290 nan 0.000 0.501 91 V N 0.621 120.540 119.914 0.008 0.000 2.623 91 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 91 V C -0.616 175.511 176.094 0.055 0.000 1.054 91 V CA -0.682 61.624 62.300 0.011 0.000 0.882 91 V CB 1.902 33.709 31.823 -0.026 0.000 1.002 91 V HN 0.656 nan 8.190 nan 0.000 0.424 92 V N 4.277 124.232 119.914 0.069 0.000 2.409 92 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 92 V C -0.352 175.834 176.094 0.153 0.000 1.020 92 V CA -0.607 61.762 62.300 0.116 0.000 0.848 92 V CB 1.512 33.384 31.823 0.083 0.000 0.990 92 V HN 0.893 nan 8.190 nan 0.000 0.430 93 H N 3.916 123.066 119.070 0.133 0.000 2.597 93 H HA 0.420 4.976 4.556 -0.000 0.000 0.303 93 H C -0.368 175.043 175.328 0.138 0.000 1.057 93 H CA 0.006 56.148 56.048 0.157 0.000 1.261 93 H CB 1.625 31.573 29.762 0.310 0.000 1.397 93 H HN 0.592 nan 8.280 nan 0.000 0.461 94 S N 7.084 122.787 115.700 0.006 0.000 2.327 94 S HA 0.368 4.838 4.470 -0.000 0.000 0.203 94 S C -0.510 174.073 174.600 -0.028 0.000 1.326 94 S CA -0.534 57.706 58.200 0.067 0.000 1.248 94 S CB -0.678 62.569 63.200 0.079 0.000 1.199 94 S HN 0.581 nan 8.310 nan 0.000 0.422 95 I N 1.620 122.092 120.570 -0.164 0.000 2.433 95 I HA 0.723 4.893 4.170 -0.000 0.000 0.292 95 I C 0.380 176.544 176.117 0.079 0.000 1.001 95 I CA -0.705 60.511 61.300 -0.139 0.000 1.119 95 I CB 2.161 39.925 38.000 -0.393 0.000 1.289 95 I HN 0.460 nan 8.210 nan 0.000 0.438 96 G N 5.183 114.046 108.800 0.105 0.000 2.742 96 G HA2 0.695 4.655 3.960 -0.000 0.000 0.296 96 G HA3 0.695 4.655 3.960 -0.000 0.000 0.296 96 G C -2.046 172.986 174.900 0.219 0.000 1.436 96 G CA -0.394 44.802 45.100 0.161 0.000 0.928 96 G HN 0.399 nan 8.290 nan 0.000 0.520 97 F N 1.252 121.211 119.950 0.015 0.000 2.690 97 F HA 0.768 5.295 4.527 -0.000 0.000 0.311 97 F C -1.653 174.143 175.800 -0.007 0.000 1.111 97 F CA -1.017 56.981 58.000 -0.003 0.000 1.003 97 F CB 2.377 41.352 39.000 -0.041 0.000 1.283 97 F HN 0.679 nan 8.300 nan 0.000 0.442 98 M N 7.338 126.289 119.600 -1.083 0.000 2.284 98 M HA 0.550 5.030 4.480 -0.000 0.000 0.281 98 M C -2.918 172.800 176.300 -0.970 0.000 1.083 98 M CA -1.865 52.988 55.300 -0.744 0.000 0.965 98 M CB 1.971 34.376 32.600 -0.325 0.000 1.717 98 M HN 0.248 nan 8.290 nan 0.000 0.479 99 P HA 0.122 nan 4.420 nan 0.000 0.267 99 P C -0.116 177.056 177.300 -0.215 0.000 1.201 99 P CA 0.059 62.968 63.100 -0.319 0.000 0.775 99 P CB 0.479 32.121 31.700 -0.098 0.000 0.854 100 Q N 0.564 120.297 119.800 -0.112 0.000 2.234 100 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 100 Q C 1.722 177.704 176.000 -0.030 0.000 0.980 100 Q CA 2.068 57.837 55.803 -0.058 0.000 0.869 100 Q CB -0.802 27.927 28.738 -0.014 0.000 0.912 100 Q HN 0.666 nan 8.270 nan 0.000 0.436 101 T N -2.590 111.941 114.554 -0.038 0.000 2.929 101 T HA -0.066 4.284 4.350 -0.000 0.000 0.271 101 T C 1.656 176.357 174.700 0.002 0.000 1.085 101 T CA 1.103 63.190 62.100 -0.021 0.000 1.125 101 T CB -0.225 68.613 68.868 -0.050 0.000 0.874 101 T HN 0.345 nan 8.240 nan 0.000 0.494 102 G N 0.053 108.842 108.800 -0.018 0.000 3.189 102 G HA2 0.570 4.530 3.960 -0.000 0.000 0.225 102 G HA3 0.570 4.530 3.960 -0.000 0.000 0.225 102 G C 0.202 175.200 174.900 0.164 0.000 1.159 102 G CA -0.435 44.728 45.100 0.105 0.000 0.763 102 G HN 0.461 nan 8.290 nan 0.000 0.549 103 M N -1.857 117.790 119.600 0.078 0.000 2.779 103 M HA 0.557 5.037 4.480 -0.000 0.000 0.277 103 M C 0.778 177.121 176.300 0.073 0.000 1.284 103 M CA -0.014 55.330 55.300 0.073 0.000 0.801 103 M CB 1.833 34.443 32.600 0.017 0.000 1.712 103 M HN 0.305 nan 8.290 nan 0.000 0.453 104 G N 0.885 109.731 108.800 0.077 0.000 2.552 104 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 104 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 104 G C 0.289 175.229 174.900 0.067 0.000 1.234 104 G CA 0.372 45.511 45.100 0.064 0.000 0.944 104 G HN 1.108 nan 8.290 nan 0.000 0.568 105 I N -0.585 120.018 120.570 0.054 0.000 3.111 105 I HA 0.209 4.379 4.170 -0.000 0.000 0.272 105 I C 0.921 177.073 176.117 0.060 0.000 1.268 105 I CA 0.925 62.255 61.300 0.051 0.000 1.467 105 I CB -0.406 37.618 38.000 0.040 0.000 1.087 105 I HN 0.385 nan 8.210 nan 0.000 0.467 106 N N 3.351 122.090 118.700 0.066 0.000 2.447 106 N HA 0.143 4.883 4.740 -0.000 0.000 0.263 106 N C -2.391 173.181 175.510 0.103 0.000 1.226 106 N CA -1.093 52.001 53.050 0.074 0.000 0.906 106 N CB 0.233 38.761 38.487 0.067 0.000 1.060 106 N HN 0.034 nan 8.380 nan 0.000 0.468 107 P HA -0.058 nan 4.420 nan 0.000 0.263 107 P C 0.235 177.650 177.300 0.192 0.000 1.175 107 P CA 0.069 63.245 63.100 0.126 0.000 0.761 107 P CB 0.221 32.000 31.700 0.132 0.000 0.794 108 F N 3.668 123.617 119.950 -0.003 0.000 2.120 108 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 108 F C 1.609 177.619 175.800 0.350 0.000 1.095 108 F CA 1.728 59.761 58.000 0.054 0.000 1.249 108 F CB -0.417 38.409 39.000 -0.290 0.000 0.995 108 F HN 0.206 nan 8.300 nan 0.000 0.480 109 F N 0.466 120.590 119.950 0.289 0.000 2.604 109 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 109 F C 1.895 177.752 175.800 0.095 0.000 1.131 109 F CA 0.789 58.901 58.000 0.187 0.000 1.457 109 F CB -1.003 38.108 39.000 0.184 0.000 1.095 109 F HN 0.014 nan 8.300 nan 0.000 0.574 110 D N -0.149 120.405 120.400 0.257 0.000 2.339 110 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 110 D C 0.885 177.210 176.300 0.042 0.000 1.050 110 D CA 0.208 54.287 54.000 0.133 0.000 0.856 110 D CB -0.093 40.775 40.800 0.114 0.000 0.922 110 D HN 0.047 nan 8.370 nan 0.000 0.518 111 A N 2.080 124.898 122.820 -0.003 0.000 2.347 111 A HA 0.417 4.737 4.320 -0.000 0.000 0.287 111 A C -2.214 175.219 177.584 -0.251 0.000 1.199 111 A CA -1.039 50.892 52.037 -0.177 0.000 0.851 111 A CB 0.110 18.876 19.000 -0.389 0.000 1.118 111 A HN -0.102 nan 8.150 nan 0.000 0.525 112 P HA 0.016 nan 4.420 nan 0.000 0.268 112 P C 0.381 177.555 177.300 -0.209 0.000 1.205 112 P CA -0.035 62.982 63.100 -0.138 0.000 0.771 112 P CB 0.314 31.959 31.700 -0.093 0.000 0.858 113 Y N 3.469 123.616 120.300 -0.254 0.000 2.256 113 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 113 Y C 2.220 177.991 175.900 -0.215 0.000 1.155 113 Y CA 1.971 59.900 58.100 -0.284 0.000 1.203 113 Y CB -0.870 37.468 38.460 -0.203 0.000 0.980 113 Y HN 0.436 nan 8.280 nan 0.000 0.530 114 A N -0.052 122.630 122.820 -0.231 0.000 1.940 114 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 114 A C 1.978 179.392 177.584 -0.283 0.000 1.176 114 A CA 2.096 53.988 52.037 -0.242 0.000 0.631 114 A CB -0.717 18.219 19.000 -0.106 0.000 0.814 114 A HN 0.501 nan 8.150 nan 0.000 0.446 115 D N -0.403 119.840 120.400 -0.263 0.000 2.103 115 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 115 D C 2.133 178.248 176.300 -0.310 0.000 0.978 115 D CA 1.391 55.258 54.000 -0.221 0.000 0.829 115 D CB -0.517 40.168 40.800 -0.192 0.000 0.981 115 D HN 0.208 nan 8.370 nan 0.000 0.464 116 V N 0.805 120.420 119.914 -0.499 0.000 2.332 116 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 116 V C 2.598 178.412 176.094 -0.468 0.000 1.055 116 V CA 1.888 63.859 62.300 -0.548 0.000 1.038 116 V CB -0.633 30.682 31.823 -0.846 0.000 0.651 116 V HN 0.184 nan 8.190 nan 0.000 0.450 117 S N -0.694 114.555 115.700 -0.752 0.000 2.370 117 S HA -0.285 4.185 4.470 -0.000 0.000 0.226 117 S C 2.139 176.610 174.600 -0.214 0.000 1.033 117 S CA 2.193 60.039 58.200 -0.590 0.000 1.011 117 S CB -0.284 62.455 63.200 -0.768 0.000 0.852 117 S HN 0.633 nan 8.310 nan 0.000 0.457 118 K N 0.060 120.367 120.400 -0.154 0.000 2.057 118 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 118 K C 2.163 178.816 176.600 0.089 0.000 1.049 118 K CA 1.379 57.671 56.287 0.008 0.000 0.931 118 K CB -0.823 31.700 32.500 0.039 0.000 0.714 118 K HN 0.428 nan 8.250 nan 0.000 0.440 119 G N 1.317 110.139 108.800 0.038 0.000 2.418 119 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 119 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 119 G C 1.490 176.445 174.900 0.091 0.000 1.158 119 G CA 0.849 45.988 45.100 0.065 0.000 0.771 119 G HN 0.277 nan 8.290 nan 0.000 0.545 120 I N -0.428 120.179 120.570 0.062 0.000 2.439 120 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 120 I C 2.386 178.618 176.117 0.193 0.000 1.139 120 I CA 1.004 62.371 61.300 0.112 0.000 1.438 120 I CB -0.355 37.695 38.000 0.083 0.000 1.085 120 I HN 0.323 nan 8.210 nan 0.000 0.427 121 H N 1.293 120.386 119.070 0.037 0.000 2.293 121 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 121 H C 2.417 177.826 175.328 0.135 0.000 1.082 121 H CA 1.746 57.828 56.048 0.056 0.000 1.308 121 H CB 0.212 29.947 29.762 -0.046 0.000 1.375 121 H HN 0.193 nan 8.280 nan 0.000 0.495 122 I N -0.081 120.586 120.570 0.161 0.000 2.353 122 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 122 I C 2.184 178.413 176.117 0.187 0.000 1.119 122 I CA 0.961 62.300 61.300 0.065 0.000 1.417 122 I CB -0.007 37.989 38.000 -0.007 0.000 1.078 122 I HN 0.224 nan 8.210 nan 0.000 0.421 123 S N 0.035 115.859 115.700 0.206 0.000 2.478 123 S HA 0.209 4.679 4.470 -0.000 0.000 0.222 123 S C 1.681 176.405 174.600 0.206 0.000 1.008 123 S CA 0.798 59.128 58.200 0.217 0.000 0.928 123 S CB 0.419 63.712 63.200 0.155 0.000 0.781 123 S HN 0.510 nan 8.310 nan 0.000 0.518 124 A N -0.159 122.786 122.820 0.208 0.000 1.989 124 A HA 0.345 4.665 4.320 -0.000 0.000 0.201 124 A C 1.599 179.311 177.584 0.213 0.000 1.720 124 A CA -0.035 52.101 52.037 0.165 0.000 0.956 124 A CB -0.998 18.091 19.000 0.148 0.000 1.094 124 A HN 0.350 nan 8.150 nan 0.000 0.561 125 Y N 2.524 122.910 120.300 0.143 0.000 2.207 125 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 125 Y C 2.693 178.698 175.900 0.176 0.000 1.156 125 Y CA 2.302 60.483 58.100 0.134 0.000 1.182 125 Y CB -0.075 38.441 38.460 0.094 0.000 0.979 125 Y HN 0.405 nan 8.280 nan 0.000 0.521 126 S N -1.177 114.734 115.700 0.351 0.000 2.469 126 S HA -0.274 4.196 4.470 -0.000 0.000 0.238 126 S C 1.851 176.563 174.600 0.186 0.000 0.998 126 S CA 1.062 59.427 58.200 0.274 0.000 0.957 126 S CB -1.182 62.214 63.200 0.326 0.000 0.764 126 S HN 0.656 nan 8.310 nan 0.000 0.514 127 Y N 2.372 122.632 120.300 -0.067 0.000 2.242 127 Y HA 0.140 4.690 4.550 -0.000 0.000 0.291 127 Y C 2.566 178.379 175.900 -0.145 0.000 1.137 127 Y CA 0.694 58.637 58.100 -0.262 0.000 1.181 127 Y CB -0.852 37.365 38.460 -0.404 0.000 0.989 127 Y HN 0.351 nan 8.280 nan 0.000 0.527 128 A N -1.168 121.562 122.820 -0.151 0.000 1.929 128 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 128 A C 2.398 179.813 177.584 -0.281 0.000 1.176 128 A CA 1.608 53.495 52.037 -0.251 0.000 0.628 128 A CB -0.997 17.816 19.000 -0.311 0.000 0.816 128 A HN 0.434 nan 8.150 nan 0.000 0.444 129 S N -0.209 115.315 115.700 -0.293 0.000 2.359 129 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 129 S C 2.040 176.587 174.600 -0.088 0.000 1.035 129 S CA 1.888 59.997 58.200 -0.151 0.000 1.018 129 S CB -0.404 62.799 63.200 0.004 0.000 0.876 129 S HN 0.576 nan 8.310 nan 0.000 0.448 130 M N 0.831 120.384 119.600 -0.079 0.000 2.175 130 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 130 M C 2.487 178.695 176.300 -0.154 0.000 1.063 130 M CA 1.328 56.583 55.300 -0.075 0.000 1.119 130 M CB -0.511 32.083 32.600 -0.010 0.000 1.377 130 M HN 0.408 nan 8.290 nan 0.000 0.415 131 A N 0.437 123.107 122.820 -0.250 0.000 1.902 131 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 131 A C 2.132 179.597 177.584 -0.199 0.000 1.181 131 A CA 1.902 53.780 52.037 -0.265 0.000 0.623 131 A CB -0.649 18.156 19.000 -0.325 0.000 0.818 131 A HN 0.452 nan 8.150 nan 0.000 0.443 132 K N -0.243 120.064 120.400 -0.155 0.000 2.032 132 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 132 K C 2.083 178.628 176.600 -0.091 0.000 1.048 132 K CA 1.390 57.614 56.287 -0.105 0.000 0.927 132 K CB -0.326 32.129 32.500 -0.075 0.000 0.712 132 K HN 0.360 nan 8.250 nan 0.000 0.441 133 A N 0.737 123.509 122.820 -0.079 0.000 1.968 133 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 133 A C 1.963 179.500 177.584 -0.078 0.000 1.169 133 A CA 1.011 53.015 52.037 -0.055 0.000 0.638 133 A CB -0.216 18.767 19.000 -0.028 0.000 0.812 133 A HN 0.326 nan 8.150 nan 0.000 0.446 134 L N -1.188 119.966 121.223 -0.115 0.000 2.463 134 L HA 0.152 4.492 4.340 -0.000 0.000 0.219 134 L C 2.164 178.917 176.870 -0.195 0.000 1.088 134 L CA 0.025 54.790 54.840 -0.126 0.000 0.849 134 L CB -0.291 41.703 42.059 -0.108 0.000 1.012 134 L HN 0.271 nan 8.230 nan 0.000 0.468 135 L N 0.734 121.773 121.223 -0.306 0.000 2.081 135 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 135 L C -0.295 176.233 176.870 -0.570 0.000 1.080 135 L CA 1.601 56.095 54.840 -0.578 0.000 0.754 135 L CB -1.416 40.102 42.059 -0.903 0.000 0.893 135 L HN 0.219 nan 8.230 nan 0.000 0.433 136 P HA -0.142 nan 4.420 nan 0.000 0.223 136 P C 0.952 178.244 177.300 -0.013 0.000 1.144 136 P CA 1.291 64.364 63.100 -0.044 0.000 0.783 136 P CB -0.037 31.664 31.700 0.002 0.000 0.771 137 I N -6.944 113.588 120.570 -0.064 0.000 3.569 137 I HA 0.375 4.545 4.170 -0.000 0.000 0.334 137 I C -0.070 176.023 176.117 -0.040 0.000 1.570 137 I CA -0.249 61.032 61.300 -0.031 0.000 1.082 137 I CB -0.201 37.782 38.000 -0.028 0.000 1.323 137 I HN -0.268 nan 8.210 nan 0.000 0.489 138 M N 1.355 120.921 119.600 -0.057 0.000 2.456 138 M HA 0.420 4.900 4.480 -0.000 0.000 0.324 138 M C -0.566 175.739 176.300 0.008 0.000 1.124 138 M CA -0.285 54.988 55.300 -0.046 0.000 0.959 138 M CB 2.114 34.654 32.600 -0.099 0.000 1.692 138 M HN 0.208 nan 8.290 nan 0.000 0.444 139 N N 2.141 120.847 118.700 0.010 0.000 2.513 139 N HA 0.343 5.083 4.740 -0.000 0.000 0.274 139 N C -2.572 172.957 175.510 0.032 0.000 1.189 139 N CA -1.205 51.860 53.050 0.024 0.000 0.975 139 N CB 0.609 39.102 38.487 0.009 0.000 1.157 139 N HN 0.286 nan 8.380 nan 0.000 0.465 140 P HA 0.072 nan 4.420 nan 0.000 0.269 140 P C 0.580 177.886 177.300 0.011 0.000 1.209 140 P CA 0.568 63.688 63.100 0.034 0.000 0.776 140 P CB 0.609 32.323 31.700 0.023 0.000 0.876 141 G N 1.215 110.020 108.800 0.007 0.000 2.176 141 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.253 141 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.253 141 G C 0.668 175.562 174.900 -0.009 0.000 0.979 141 G CA -0.162 44.931 45.100 -0.012 0.000 0.641 141 G HN 0.887 nan 8.290 nan 0.000 0.530 142 G N -0.563 108.239 108.800 0.003 0.000 2.684 142 G HA2 0.553 4.513 3.960 -0.000 0.000 0.255 142 G HA3 0.553 4.513 3.960 -0.000 0.000 0.255 142 G C 0.109 175.012 174.900 0.004 0.000 1.219 142 G CA 0.950 46.050 45.100 -0.000 0.000 0.901 142 G HN 1.436 nan 8.290 nan 0.000 0.548 143 S N -1.047 114.656 115.700 0.005 0.000 2.572 143 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 143 S C -0.822 173.792 174.600 0.022 0.000 1.150 143 S CA -0.764 57.447 58.200 0.019 0.000 0.944 143 S CB 0.786 64.004 63.200 0.031 0.000 1.071 143 S HN 0.458 nan 8.310 nan 0.000 0.479 144 I N 4.321 124.911 120.570 0.034 0.000 2.378 144 I HA 0.565 4.735 4.170 -0.000 0.000 0.291 144 I C -0.847 175.356 176.117 0.143 0.000 0.992 144 I CA -0.896 60.431 61.300 0.045 0.000 1.154 144 I CB 1.927 39.904 38.000 -0.039 0.000 1.315 144 I HN 0.322 nan 8.210 nan 0.000 0.448 145 V N 4.735 124.755 119.914 0.177 0.000 2.588 145 V HA 0.751 4.871 4.120 -0.000 0.000 0.304 145 V C 0.277 176.538 176.094 0.279 0.000 1.042 145 V CA -0.480 61.936 62.300 0.193 0.000 0.877 145 V CB 1.866 33.760 31.823 0.119 0.000 0.996 145 V HN 0.901 nan 8.190 nan 0.000 0.425 146 G N 3.707 112.622 108.800 0.190 0.000 2.498 146 G HA2 0.701 4.661 3.960 -0.000 0.000 0.312 146 G HA3 0.701 4.661 3.960 -0.000 0.000 0.312 146 G C -0.941 173.982 174.900 0.039 0.000 1.230 146 G CA -0.863 44.316 45.100 0.131 0.000 0.968 146 G HN 0.376 nan 8.290 nan 0.000 0.481 147 M N 1.453 121.120 119.600 0.111 0.000 2.264 147 M HA 0.423 4.903 4.480 -0.000 0.000 0.352 147 M C -0.934 175.399 176.300 0.056 0.000 1.173 147 M CA -0.847 54.504 55.300 0.084 0.000 1.075 147 M CB 1.260 33.937 32.600 0.128 0.000 1.621 147 M HN 0.615 nan 8.290 nan 0.000 0.457 148 D N 1.624 122.045 120.400 0.035 0.000 2.547 148 D HA 0.560 5.200 4.640 -0.000 0.000 0.231 148 D C -1.999 174.394 176.300 0.155 0.000 1.099 148 D CA -0.350 53.681 54.000 0.052 0.000 0.901 148 D CB 1.895 42.653 40.800 -0.071 0.000 1.478 148 D HN 0.466 nan 8.370 nan 0.000 0.471 149 F N 1.876 121.841 119.950 0.024 0.000 2.553 149 F HA 0.224 4.751 4.527 -0.000 0.000 0.335 149 F C -0.373 175.466 175.800 0.064 0.000 1.148 149 F CA -1.058 56.944 58.000 0.002 0.000 0.963 149 F CB 1.156 40.126 39.000 -0.051 0.000 1.217 149 F HN 0.201 nan 8.300 nan 0.000 0.441 150 D N 8.381 128.613 120.400 -0.279 0.000 2.854 150 D HA -0.076 4.564 4.640 -0.000 0.000 0.243 150 D C -1.807 174.403 176.300 -0.151 0.000 1.243 150 D CA -0.472 53.432 54.000 -0.161 0.000 0.883 150 D CB 0.881 41.623 40.800 -0.096 0.000 1.145 150 D HN 0.278 nan 8.370 nan 0.000 0.555 151 P HA 0.118 nan 4.420 nan 0.000 0.272 151 P C 0.678 177.995 177.300 0.027 0.000 1.408 151 P CA -0.246 62.893 63.100 0.064 0.000 0.996 151 P CB 0.494 32.270 31.700 0.127 0.000 1.481 152 S N 0.215 115.917 115.700 0.003 0.000 2.419 152 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 152 S C 0.866 175.454 174.600 -0.021 0.000 1.019 152 S CA 1.164 59.363 58.200 -0.002 0.000 0.982 152 S CB -0.230 62.968 63.200 -0.003 0.000 0.789 152 S HN 0.262 nan 8.310 nan 0.000 0.490 153 R N -0.266 120.214 120.500 -0.034 0.000 2.807 153 R HA 0.714 5.054 4.340 -0.000 0.000 0.276 153 R C -0.404 175.874 176.300 -0.036 0.000 0.979 153 R CA -0.267 55.805 56.100 -0.045 0.000 0.928 153 R CB 0.989 31.252 30.300 -0.062 0.000 1.191 153 R HN 0.138 nan 8.270 nan 0.000 0.471 154 A N 2.801 125.587 122.820 -0.057 0.000 2.313 154 A HA 0.748 5.068 4.320 -0.000 0.000 0.261 154 A C -0.114 177.449 177.584 -0.035 0.000 1.090 154 A CA -0.181 51.815 52.037 -0.068 0.000 0.807 154 A CB 0.197 19.109 19.000 -0.147 0.000 1.055 154 A HN 0.790 nan 8.150 nan 0.000 0.492 155 M N -1.096 118.499 119.600 -0.008 0.000 2.682 155 M HA 0.593 5.073 4.480 -0.000 0.000 0.272 155 M C -3.111 173.210 176.300 0.035 0.000 1.232 155 M CA -1.744 53.572 55.300 0.027 0.000 0.849 155 M CB 1.031 33.681 32.600 0.084 0.000 1.695 155 M HN 0.254 nan 8.290 nan 0.000 0.481 156 P HA 0.423 nan 4.420 nan 0.000 0.271 156 P C 0.383 177.737 177.300 0.091 0.000 1.218 156 P CA 1.102 64.224 63.100 0.038 0.000 0.780 156 P CB 0.971 32.689 31.700 0.031 0.000 0.901 157 A N 1.237 124.109 122.820 0.085 0.000 3.310 157 A HA -0.361 3.959 4.320 -0.000 0.000 0.240 157 A C 1.746 179.446 177.584 0.192 0.000 0.530 157 A CA 2.001 54.110 52.037 0.120 0.000 1.129 157 A CB -2.917 16.145 19.000 0.103 0.000 1.333 157 A HN 0.567 nan 8.150 nan 0.000 0.674 158 Y N 1.406 121.743 120.300 0.061 0.000 2.333 158 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 158 Y C 1.541 177.497 175.900 0.094 0.000 1.144 158 Y CA 1.586 59.736 58.100 0.084 0.000 1.228 158 Y CB -0.277 38.268 38.460 0.141 0.000 0.985 158 Y HN 0.693 nan 8.280 nan 0.000 0.542 159 N N -1.187 117.583 118.700 0.116 0.000 1.104 159 N HA -0.391 4.349 4.740 -0.000 0.000 0.137 159 N C 0.989 176.494 175.510 -0.008 0.000 0.520 159 N CA 2.307 55.400 53.050 0.073 0.000 0.935 159 N CB -1.730 36.886 38.487 0.216 0.000 1.411 159 N HN 0.494 nan 8.380 nan 0.000 0.508 160 W N 0.179 121.547 121.300 0.114 0.000 2.465 160 W HA 0.085 4.745 4.660 -0.000 0.000 0.268 160 W C 2.549 178.989 176.519 -0.132 0.000 1.242 160 W CA 0.652 58.006 57.345 0.014 0.000 1.248 160 W CB -0.306 29.098 29.460 -0.094 0.000 1.118 160 W HN 0.370 nan 8.180 nan 0.000 0.587 161 M N 0.262 119.756 119.600 -0.177 0.000 2.229 161 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 161 M C 1.896 177.885 176.300 -0.519 0.000 1.063 161 M CA 1.919 56.943 55.300 -0.460 0.000 1.114 161 M CB -1.003 31.062 32.600 -0.893 0.000 1.387 161 M HN -0.180 nan 8.290 nan 0.000 0.420 162 T N -0.594 113.656 114.554 -0.507 0.000 2.708 162 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 162 T C 1.871 176.601 174.700 0.050 0.000 1.037 162 T CA 1.767 63.859 62.100 -0.013 0.000 1.146 162 T CB -0.732 68.223 68.868 0.145 0.000 0.865 162 T HN 0.243 nan 8.240 nan 0.000 0.435 163 V N 1.864 121.804 119.914 0.042 0.000 2.343 163 V HA -0.167 3.952 4.120 -0.000 0.000 0.247 163 V C 2.959 179.138 176.094 0.142 0.000 1.051 163 V CA 1.627 63.998 62.300 0.118 0.000 1.036 163 V CB -1.299 30.657 31.823 0.221 0.000 0.654 163 V HN 0.559 nan 8.190 nan 0.000 0.451 164 A N -0.450 122.445 122.820 0.125 0.000 1.933 164 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 164 A C 2.280 179.924 177.584 0.100 0.000 1.175 164 A CA 1.585 53.690 52.037 0.113 0.000 0.628 164 A CB -0.377 18.671 19.000 0.080 0.000 0.814 164 A HN 0.396 nan 8.150 nan 0.000 0.444 165 K N 0.232 120.693 120.400 0.101 0.000 2.097 165 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 165 K C 2.252 178.904 176.600 0.088 0.000 1.050 165 K CA 1.323 57.681 56.287 0.119 0.000 0.938 165 K CB -0.646 31.985 32.500 0.218 0.000 0.718 165 K HN 0.446 nan 8.250 nan 0.000 0.442 166 S N 1.166 116.922 115.700 0.094 0.000 2.382 166 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 166 S C 2.070 176.717 174.600 0.079 0.000 1.027 166 S CA 1.249 59.496 58.200 0.079 0.000 0.991 166 S CB -0.162 63.086 63.200 0.080 0.000 0.823 166 S HN 0.439 nan 8.310 nan 0.000 0.469 167 A N 1.327 124.204 122.820 0.094 0.000 1.898 167 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 167 A C 2.106 179.734 177.584 0.074 0.000 1.181 167 A CA 1.320 53.415 52.037 0.097 0.000 0.620 167 A CB -0.725 18.346 19.000 0.120 0.000 0.819 167 A HN 0.425 nan 8.150 nan 0.000 0.442 168 L N 0.351 121.602 121.223 0.048 0.000 2.042 168 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 168 L C 2.145 178.976 176.870 -0.066 0.000 1.076 168 L CA 2.521 57.346 54.840 -0.025 0.000 0.749 168 L CB -0.698 41.323 42.059 -0.062 0.000 0.893 168 L HN 0.534 nan 8.230 nan 0.000 0.432 169 E N -1.207 118.974 120.200 -0.031 0.000 2.110 169 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 169 E C 2.255 178.871 176.600 0.026 0.000 0.988 169 E CA 1.292 57.672 56.400 -0.033 0.000 0.804 169 E CB -0.199 29.497 29.700 -0.008 0.000 0.745 169 E HN 0.538 nan 8.360 nan 0.000 0.458 170 S N 0.102 115.850 115.700 0.079 0.000 2.368 170 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 170 S C 2.133 176.885 174.600 0.253 0.000 1.029 170 S CA 0.662 58.962 58.200 0.166 0.000 0.988 170 S CB -0.037 63.261 63.200 0.164 0.000 0.838 170 S HN 0.054 nan 8.310 nan 0.000 0.462 171 V N 2.658 122.674 119.914 0.169 0.000 2.332 171 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 171 V C 2.375 178.611 176.094 0.236 0.000 1.055 171 V CA 2.188 64.606 62.300 0.196 0.000 1.038 171 V CB -1.090 30.811 31.823 0.130 0.000 0.651 171 V HN 0.599 nan 8.190 nan 0.000 0.450 172 N N 0.326 119.091 118.700 0.108 0.000 2.149 172 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 172 N C 1.882 177.466 175.510 0.123 0.000 1.019 172 N CA 1.673 54.785 53.050 0.103 0.000 0.857 172 N CB -0.237 38.177 38.487 -0.123 0.000 0.997 172 N HN 0.327 nan 8.380 nan 0.000 0.426 173 R N -1.334 119.217 120.500 0.085 0.000 2.096 173 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 173 R C 1.616 177.847 176.300 -0.116 0.000 1.127 173 R CA 1.535 57.616 56.100 -0.030 0.000 0.968 173 R CB -0.333 29.918 30.300 -0.081 0.000 0.861 173 R HN 0.283 nan 8.270 nan 0.000 0.440 174 F N -1.243 118.737 119.950 0.049 0.000 2.335 174 F HA -0.053 4.474 4.527 -0.000 0.000 0.296 174 F C 2.107 177.935 175.800 0.046 0.000 1.091 174 F CA 0.568 58.594 58.000 0.044 0.000 1.399 174 F CB -0.187 38.837 39.000 0.039 0.000 1.067 174 F HN -0.199 nan 8.300 nan 0.000 0.520 175 V N -0.038 120.010 119.914 0.224 0.000 2.490 175 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 175 V C 2.556 178.704 176.094 0.091 0.000 1.061 175 V CA 1.686 64.066 62.300 0.134 0.000 1.064 175 V CB -1.233 30.674 31.823 0.140 0.000 0.670 175 V HN 0.346 nan 8.190 nan 0.000 0.461 176 A N 0.171 123.042 122.820 0.085 0.000 1.933 176 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 176 A C 2.362 179.966 177.584 0.032 0.000 1.175 176 A CA 1.853 53.919 52.037 0.048 0.000 0.628 176 A CB -0.448 18.565 19.000 0.022 0.000 0.814 176 A HN 0.544 nan 8.150 nan 0.000 0.444 177 R N -0.491 120.018 120.500 0.016 0.000 2.081 177 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 177 R C 2.039 178.376 176.300 0.063 0.000 1.131 177 R CA 1.362 57.471 56.100 0.015 0.000 0.960 177 R CB -0.250 30.044 30.300 -0.009 0.000 0.856 177 R HN 0.474 nan 8.270 nan 0.000 0.436 178 E N 0.792 121.048 120.200 0.093 0.000 2.046 178 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 178 E C 2.074 178.787 176.600 0.188 0.000 0.982 178 E CA 1.325 57.804 56.400 0.131 0.000 0.800 178 E CB -0.339 29.430 29.700 0.114 0.000 0.756 178 E HN 0.325 nan 8.360 nan 0.000 0.449 179 A N 1.292 124.185 122.820 0.122 0.000 1.972 179 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 179 A C 2.470 180.157 177.584 0.172 0.000 1.169 179 A CA 1.832 53.944 52.037 0.124 0.000 0.635 179 A CB -1.106 17.914 19.000 0.033 0.000 0.810 179 A HN 0.330 nan 8.150 nan 0.000 0.446 180 G N -0.088 108.777 108.800 0.108 0.000 2.450 180 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 180 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 180 G C 1.569 176.509 174.900 0.067 0.000 1.130 180 G CA 1.092 46.235 45.100 0.072 0.000 0.760 180 G HN 0.629 nan 8.290 nan 0.000 0.557 181 K N -0.755 119.690 120.400 0.075 0.000 2.280 181 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 181 K C 1.369 177.879 176.600 -0.150 0.000 1.047 181 K CA 0.830 57.083 56.287 -0.058 0.000 0.942 181 K CB -0.120 32.305 32.500 -0.126 0.000 0.739 181 K HN 0.503 nan 8.250 nan 0.000 0.457 182 Y N -0.332 119.963 120.300 -0.008 0.000 2.458 182 Y HA 0.209 4.759 4.550 -0.000 0.000 0.256 182 Y C 1.238 177.131 175.900 -0.012 0.000 1.159 182 Y CA 0.012 58.105 58.100 -0.010 0.000 1.261 182 Y CB 0.807 39.260 38.460 -0.012 0.000 1.119 182 Y HN 0.160 nan 8.280 nan 0.000 0.524 183 G N 0.652 109.520 108.800 0.113 0.000 2.176 183 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 183 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 183 G C -0.343 174.594 174.900 0.062 0.000 1.024 183 G CA 0.288 45.424 45.100 0.061 0.000 0.755 183 G HN 0.148 nan 8.290 nan 0.000 0.507 184 V N -0.162 119.803 119.914 0.085 0.000 2.581 184 V HA 0.691 4.811 4.120 -0.000 0.000 0.303 184 V C 0.722 176.839 176.094 0.039 0.000 1.041 184 V CA -0.932 61.397 62.300 0.049 0.000 0.907 184 V CB 1.730 33.569 31.823 0.027 0.000 0.994 184 V HN 0.419 nan 8.190 nan 0.000 0.442 185 R N 1.691 122.208 120.500 0.028 0.000 2.536 185 R HA 0.707 5.047 4.340 -0.000 0.000 0.279 185 R C -0.378 175.949 176.300 0.045 0.000 1.001 185 R CA -0.234 55.886 56.100 0.034 0.000 1.027 185 R CB 1.549 31.867 30.300 0.030 0.000 1.096 185 R HN 0.694 nan 8.270 nan 0.000 0.502 186 S N 1.402 117.141 115.700 0.064 0.000 2.672 186 S HA 0.516 4.986 4.470 -0.000 0.000 0.291 186 S C -1.357 173.308 174.600 0.108 0.000 1.145 186 S CA -0.761 57.509 58.200 0.116 0.000 1.013 186 S CB 0.397 63.682 63.200 0.141 0.000 1.017 186 S HN 0.618 nan 8.310 nan 0.000 0.487 187 N N 2.952 121.720 118.700 0.114 0.000 2.610 187 N HA 0.545 5.285 4.740 -0.000 0.000 0.264 187 N C -1.664 173.842 175.510 -0.006 0.000 1.348 187 N CA -0.605 52.467 53.050 0.037 0.000 0.819 187 N CB 1.675 40.178 38.487 0.028 0.000 1.521 187 N HN 0.489 nan 8.380 nan 0.000 0.497 188 L N 0.774 121.946 121.223 -0.086 0.000 2.333 188 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 188 L C -0.504 176.289 176.870 -0.129 0.000 1.010 188 L CA -1.081 53.677 54.840 -0.136 0.000 0.818 188 L CB 2.262 44.192 42.059 -0.214 0.000 1.306 188 L HN 0.110 nan 8.230 nan 0.000 0.430 189 V N 1.846 121.703 119.914 -0.094 0.000 2.334 189 V HA 0.461 4.581 4.120 -0.000 0.000 0.281 189 V C 0.225 176.249 176.094 -0.117 0.000 1.016 189 V CA -0.539 61.706 62.300 -0.091 0.000 0.832 189 V CB 1.532 33.357 31.823 0.003 0.000 0.999 189 V HN 0.823 nan 8.190 nan 0.000 0.439 190 A N 4.895 127.558 122.820 -0.262 0.000 2.316 190 A HA 0.802 5.122 4.320 -0.000 0.000 0.311 190 A C 0.488 178.042 177.584 -0.051 0.000 1.339 190 A CA -0.011 51.893 52.037 -0.222 0.000 0.960 190 A CB 0.244 18.908 19.000 -0.560 0.000 1.152 190 A HN 1.125 nan 8.150 nan 0.000 0.547 191 A N 2.511 125.364 122.820 0.055 0.000 2.279 191 A HA 0.769 5.089 4.320 -0.000 0.000 0.303 191 A C 0.850 178.407 177.584 -0.045 0.000 1.108 191 A CA 0.079 52.160 52.037 0.073 0.000 0.830 191 A CB 0.427 19.514 19.000 0.144 0.000 1.106 191 A HN 1.369 nan 8.150 nan 0.000 0.493 192 G N -0.247 108.256 108.800 -0.494 0.000 2.621 192 G HA2 0.506 4.466 3.960 -0.000 0.000 0.271 192 G HA3 0.506 4.466 3.960 -0.000 0.000 0.271 192 G C -2.784 171.723 174.900 -0.656 0.000 1.236 192 G CA -1.330 42.973 45.100 -1.329 0.000 0.958 192 G HN 0.511 nan 8.290 nan 0.000 0.512 193 P HA 0.174 nan 4.420 nan 0.000 0.267 193 P C -0.539 176.809 177.300 0.081 0.000 1.209 193 P CA 0.090 62.967 63.100 -0.370 0.000 0.763 193 P CB 0.649 32.105 31.700 -0.407 0.000 0.816 194 I N 3.639 124.198 120.570 -0.018 0.000 2.406 194 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 194 I C 0.730 176.823 176.117 -0.040 0.000 0.999 194 I CA -0.987 60.323 61.300 0.018 0.000 1.124 194 I CB 1.768 39.785 38.000 0.028 0.000 1.289 194 I HN 0.186 nan 8.210 nan 0.000 0.441 195 R N 4.780 125.256 120.500 -0.040 0.000 3.247 195 R HA 0.157 4.497 4.340 -0.000 0.000 0.212 195 R C 0.321 176.604 176.300 -0.029 0.000 1.604 195 R CA -0.020 56.057 56.100 -0.039 0.000 1.279 195 R CB -0.718 29.560 30.300 -0.037 0.000 1.277 195 R HN 0.787 nan 8.270 nan 0.000 0.669 196 T N -0.952 113.589 114.554 -0.021 0.000 2.770 196 T HA 0.059 4.409 4.350 -0.000 0.000 0.281 196 T C 1.348 176.046 174.700 -0.003 0.000 0.981 196 T CA -0.717 61.383 62.100 0.000 0.000 0.955 196 T CB 0.577 69.453 68.868 0.013 0.000 1.060 196 T HN 0.312 nan 8.240 nan 0.000 0.531 197 L N 1.321 122.546 121.223 0.003 0.000 1.971 197 L HA 0.001 4.341 4.340 -0.000 0.000 0.215 197 L C 2.814 179.687 176.870 0.005 0.000 1.072 197 L CA 2.631 57.472 54.840 0.001 0.000 0.758 197 L CB -1.654 40.406 42.059 0.003 0.000 0.889 197 L HN 0.909 nan 8.230 nan 0.000 0.433 198 A N -0.912 121.917 122.820 0.014 0.000 1.908 198 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 198 A C 2.227 179.813 177.584 0.003 0.000 1.181 198 A CA 2.312 54.360 52.037 0.018 0.000 0.627 198 A CB -0.601 18.419 19.000 0.032 0.000 0.818 198 A HN 0.547 nan 8.150 nan 0.000 0.445 199 M N 0.008 119.602 119.600 -0.010 0.000 2.117 199 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 199 M C 2.298 178.587 176.300 -0.018 0.000 1.065 199 M CA 1.761 57.044 55.300 -0.027 0.000 1.114 199 M CB -1.672 30.896 32.600 -0.053 0.000 1.361 199 M HN 0.411 nan 8.290 nan 0.000 0.408 200 S N 0.723 116.415 115.700 -0.013 0.000 2.402 200 S HA -0.019 4.451 4.470 -0.000 0.000 0.229 200 S C 2.069 176.668 174.600 -0.002 0.000 1.021 200 S CA 1.099 59.294 58.200 -0.009 0.000 0.974 200 S CB -0.308 62.886 63.200 -0.009 0.000 0.800 200 S HN 0.558 nan 8.310 nan 0.000 0.484 201 A N 1.593 124.414 122.820 0.001 0.000 1.898 201 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 201 A C 2.040 179.628 177.584 0.008 0.000 1.181 201 A CA 1.051 53.092 52.037 0.006 0.000 0.620 201 A CB -0.628 18.379 19.000 0.011 0.000 0.819 201 A HN 0.480 nan 8.150 nan 0.000 0.442 202 I N -0.366 120.207 120.570 0.006 0.000 2.202 202 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 202 I C 2.240 178.362 176.117 0.009 0.000 1.091 202 I CA 1.025 62.330 61.300 0.009 0.000 1.368 202 I CB -0.386 37.619 38.000 0.007 0.000 1.058 202 I HN 0.121 nan 8.210 nan 0.000 0.410 203 V N 1.244 121.160 119.914 0.003 0.000 2.594 203 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 203 V C 2.409 178.509 176.094 0.009 0.000 1.069 203 V CA 2.005 64.309 62.300 0.006 0.000 1.082 203 V CB -1.227 30.597 31.823 0.002 0.000 0.680 203 V HN 0.602 nan 8.190 nan 0.000 0.469 204 G N -0.872 107.933 108.800 0.007 0.000 2.744 204 G HA2 0.297 4.257 3.960 -0.000 0.000 0.211 204 G HA3 0.297 4.257 3.960 -0.000 0.000 0.211 204 G C 1.193 176.099 174.900 0.011 0.000 1.143 204 G CA 0.751 45.856 45.100 0.008 0.000 0.788 204 G HN 0.973 nan 8.290 nan 0.000 0.534 205 G N -1.228 107.579 108.800 0.013 0.000 2.168 205 G HA2 0.060 4.020 3.960 -0.000 0.000 0.197 205 G HA3 0.060 4.020 3.960 -0.000 0.000 0.197 205 G C 1.236 176.146 174.900 0.016 0.000 0.997 205 G CA 0.860 45.969 45.100 0.015 0.000 0.658 205 G HN 1.043 nan 8.290 nan 0.000 0.513 206 A N -0.307 122.523 122.820 0.016 0.000 1.986 206 A HA 0.233 4.553 4.320 -0.000 0.000 0.220 206 A C 1.865 179.460 177.584 0.019 0.000 1.171 206 A CA 1.765 53.812 52.037 0.017 0.000 0.640 206 A CB -0.180 18.830 19.000 0.017 0.000 0.811 206 A HN 0.992 nan 8.150 nan 0.000 0.451 207 L N -1.095 120.140 121.223 0.021 0.000 3.141 207 L HA 0.464 4.804 4.340 -0.000 0.000 0.267 207 L C 0.574 177.460 176.870 0.027 0.000 1.281 207 L CA 0.114 54.968 54.840 0.024 0.000 1.037 207 L CB -0.114 41.960 42.059 0.026 0.000 1.407 207 L HN 0.541 nan 8.230 nan 0.000 0.566 208 G N 0.565 109.380 108.800 0.024 0.000 2.674 208 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 208 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 208 G C 0.130 175.044 174.900 0.024 0.000 1.195 208 G CA -0.254 44.861 45.100 0.025 0.000 0.776 208 G HN 0.188 nan 8.290 nan 0.000 0.654 209 E N 0.695 120.908 120.200 0.021 0.000 2.051 209 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 209 E C 2.172 178.785 176.600 0.022 0.000 0.991 209 E CA 2.527 58.939 56.400 0.020 0.000 0.799 209 E CB -0.135 29.576 29.700 0.018 0.000 0.748 209 E HN 0.641 nan 8.360 nan 0.000 0.449 210 E N 0.386 120.600 120.200 0.023 0.000 2.085 210 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 210 E C 1.971 178.588 176.600 0.028 0.000 0.994 210 E CA 1.579 57.993 56.400 0.024 0.000 0.801 210 E CB -0.621 29.094 29.700 0.024 0.000 0.743 210 E HN 0.406 nan 8.360 nan 0.000 0.453 211 A N 0.603 123.442 122.820 0.032 0.000 1.877 211 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 211 A C 2.483 180.087 177.584 0.033 0.000 1.186 211 A CA 1.866 53.926 52.037 0.038 0.000 0.620 211 A CB -1.303 17.723 19.000 0.042 0.000 0.822 211 A HN 0.360 nan 8.150 nan 0.000 0.443 212 G N -0.600 108.216 108.800 0.027 0.000 2.418 212 G HA2 0.007 3.967 3.960 -0.000 0.000 0.217 212 G HA3 0.007 3.967 3.960 -0.000 0.000 0.217 212 G C 1.742 176.656 174.900 0.024 0.000 1.158 212 G CA 1.481 46.594 45.100 0.022 0.000 0.771 212 G HN 0.807 nan 8.290 nan 0.000 0.545 213 A N 0.410 123.245 122.820 0.024 0.000 1.902 213 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 213 A C 2.334 179.937 177.584 0.031 0.000 1.181 213 A CA 1.932 53.984 52.037 0.025 0.000 0.623 213 A CB -0.421 18.592 19.000 0.023 0.000 0.818 213 A HN 0.447 nan 8.150 nan 0.000 0.443 214 Q N -0.514 119.306 119.800 0.033 0.000 2.124 214 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 214 Q C 1.963 177.992 176.000 0.049 0.000 0.977 214 Q CA 1.470 57.297 55.803 0.040 0.000 0.850 214 Q CB -0.294 28.469 28.738 0.041 0.000 0.901 214 Q HN 0.752 nan 8.270 nan 0.000 0.429 215 I N 0.354 120.949 120.570 0.041 0.000 2.252 215 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 215 I C 2.399 178.542 176.117 0.042 0.000 1.102 215 I CA 1.071 62.392 61.300 0.035 0.000 1.385 215 I CB -0.280 37.727 38.000 0.011 0.000 1.064 215 I HN 0.281 nan 8.210 nan 0.000 0.414 216 Q N 0.632 120.455 119.800 0.038 0.000 2.084 216 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 216 Q C 2.442 178.479 176.000 0.062 0.000 0.978 216 Q CA 1.418 57.247 55.803 0.044 0.000 0.844 216 Q CB -0.054 28.705 28.738 0.034 0.000 0.898 216 Q HN 0.540 nan 8.270 nan 0.000 0.426 217 L N 0.456 121.715 121.223 0.059 0.000 2.046 217 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 217 L C 2.415 179.343 176.870 0.096 0.000 1.077 217 L CA 0.524 55.404 54.840 0.066 0.000 0.747 217 L CB -0.479 41.611 42.059 0.051 0.000 0.896 217 L HN 0.354 nan 8.230 nan 0.000 0.432 218 L N 0.415 121.705 121.223 0.112 0.000 2.017 218 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 218 L C 2.360 179.376 176.870 0.244 0.000 1.073 218 L CA 2.022 56.969 54.840 0.179 0.000 0.745 218 L CB -0.715 41.449 42.059 0.175 0.000 0.894 218 L HN 0.378 nan 8.230 nan 0.000 0.432 219 E N -0.122 120.181 120.200 0.171 0.000 2.051 219 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 219 E C 1.947 178.689 176.600 0.237 0.000 0.991 219 E CA 1.576 58.089 56.400 0.189 0.000 0.799 219 E CB -0.104 29.663 29.700 0.111 0.000 0.748 219 E HN 0.617 nan 8.360 nan 0.000 0.449 220 E N 0.191 120.491 120.200 0.165 0.000 2.077 220 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 220 E C 2.232 178.925 176.600 0.156 0.000 0.989 220 E CA 0.967 57.452 56.400 0.143 0.000 0.800 220 E CB -0.219 29.537 29.700 0.093 0.000 0.746 220 E HN 0.333 nan 8.360 nan 0.000 0.452 221 G N 0.722 109.612 108.800 0.150 0.000 2.422 221 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 221 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 221 G C 1.135 176.112 174.900 0.128 0.000 1.140 221 G CA 0.169 45.333 45.100 0.107 0.000 0.775 221 G HN 0.272 nan 8.290 nan 0.000 0.545 222 W N 1.534 122.852 121.300 0.030 0.000 2.355 222 W HA -0.097 4.563 4.660 -0.000 0.000 0.309 222 W C 1.994 178.559 176.519 0.077 0.000 1.206 222 W CA 1.804 59.154 57.345 0.008 0.000 1.284 222 W CB -0.373 29.069 29.460 -0.029 0.000 1.145 222 W HN 0.370 nan 8.180 nan 0.000 0.502 223 D N 0.001 120.662 120.400 0.435 0.000 2.144 223 D HA -0.260 4.380 4.640 -0.000 0.000 0.199 223 D C 2.384 178.798 176.300 0.190 0.000 0.984 223 D CA 2.166 56.378 54.000 0.353 0.000 0.834 223 D CB -0.309 40.661 40.800 0.282 0.000 0.955 223 D HN 0.400 nan 8.370 nan 0.000 0.465 224 Q N -0.239 119.638 119.800 0.127 0.000 2.123 224 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 224 Q C 2.222 178.233 176.000 0.018 0.000 0.966 224 Q CA 0.639 56.480 55.803 0.062 0.000 0.845 224 Q CB -0.277 28.487 28.738 0.044 0.000 0.907 224 Q HN 0.217 nan 8.270 nan 0.000 0.439 225 R N 1.006 121.490 120.500 -0.026 0.000 2.090 225 R HA 0.123 4.463 4.340 -0.000 0.000 0.228 225 R C 0.711 176.956 176.300 -0.092 0.000 1.110 225 R CA 0.611 56.648 56.100 -0.105 0.000 0.973 225 R CB -0.219 29.943 30.300 -0.230 0.000 0.869 225 R HN 0.269 nan 8.270 nan 0.000 0.440 226 A N 2.402 125.201 122.820 -0.036 0.000 2.537 226 A HA 0.103 4.423 4.320 -0.000 0.000 0.260 226 A C -1.733 175.882 177.584 0.051 0.000 1.082 226 A CA -0.953 51.105 52.037 0.035 0.000 0.765 226 A CB 0.186 19.316 19.000 0.217 0.000 1.019 226 A HN 0.028 nan 8.150 nan 0.000 0.507 227 P HA -0.158 nan 4.420 nan 0.000 0.219 227 P C 0.889 178.219 177.300 0.049 0.000 1.146 227 P CA 1.312 64.424 63.100 0.020 0.000 0.808 227 P CB 0.001 31.700 31.700 -0.002 0.000 0.779 228 I N -6.371 114.250 120.570 0.085 0.000 3.927 228 I HA 0.495 4.665 4.170 -0.000 0.000 0.332 228 I C 0.636 176.829 176.117 0.127 0.000 1.485 228 I CA -0.394 60.962 61.300 0.093 0.000 1.131 228 I CB -0.360 37.699 38.000 0.097 0.000 1.092 228 I HN -0.078 nan 8.210 nan 0.000 0.410 229 G N 1.409 110.303 108.800 0.157 0.000 2.829 229 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.628 229 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.628 229 G C -1.276 173.838 174.900 0.356 0.000 1.412 229 G CA -0.115 45.107 45.100 0.203 0.000 0.864 229 G HN 0.558 nan 8.290 nan 0.000 0.544 230 W N 1.616 122.993 121.300 0.128 0.000 3.132 230 W HA 0.533 5.193 4.660 -0.000 0.000 0.337 230 W C -1.171 175.393 176.519 0.076 0.000 1.082 230 W CA -0.860 56.571 57.345 0.143 0.000 1.242 230 W CB 1.959 31.595 29.460 0.294 0.000 1.354 230 W HN 0.680 nan 8.180 nan 0.000 0.461 231 N N 6.182 124.438 118.700 -0.740 0.000 2.609 231 N HA 0.114 4.854 4.740 -0.000 0.000 0.234 231 N C 1.207 176.252 175.510 -0.775 0.000 1.001 231 N CA -0.306 52.415 53.050 -0.548 0.000 0.926 231 N CB 0.814 39.079 38.487 -0.370 0.000 1.130 231 N HN 0.569 nan 8.380 nan 0.000 0.510 232 M N 1.531 120.860 119.600 -0.451 0.000 2.446 232 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 232 M C 0.300 176.484 176.300 -0.192 0.000 1.066 232 M CA 1.373 56.547 55.300 -0.211 0.000 1.087 232 M CB -0.097 32.515 32.600 0.021 0.000 1.406 232 M HN 0.161 nan 8.290 nan 0.000 0.459 233 K N 0.456 120.731 120.400 -0.207 0.000 2.426 233 K HA 0.060 4.380 4.320 -0.000 0.000 0.193 233 K C -0.338 176.139 176.600 -0.205 0.000 1.028 233 K CA 0.206 56.398 56.287 -0.158 0.000 1.047 233 K CB 0.149 32.581 32.500 -0.114 0.000 0.821 233 K HN 0.303 nan 8.250 nan 0.000 0.513 234 D N -0.002 120.222 120.400 -0.295 0.000 2.462 234 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 234 D C 0.037 176.126 176.300 -0.352 0.000 1.122 234 D CA -0.406 53.409 54.000 -0.308 0.000 0.864 234 D CB 1.502 42.137 40.800 -0.274 0.000 1.098 234 D HN 0.038 nan 8.370 nan 0.000 0.541 235 A N 2.765 125.354 122.820 -0.385 0.000 2.218 235 A HA 0.035 4.355 4.320 -0.000 0.000 0.209 235 A C 1.871 179.348 177.584 -0.179 0.000 1.168 235 A CA 0.567 52.429 52.037 -0.292 0.000 0.804 235 A CB -0.216 18.565 19.000 -0.365 0.000 0.834 235 A HN 0.581 nan 8.150 nan 0.000 0.482 236 T N 1.510 115.954 114.554 -0.183 0.000 2.720 236 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 236 T C -0.287 174.407 174.700 -0.010 0.000 1.037 236 T CA 2.012 64.083 62.100 -0.048 0.000 1.144 236 T CB -1.054 67.795 68.868 -0.033 0.000 0.864 236 T HN 0.404 nan 8.240 nan 0.000 0.444 237 P HA 0.002 nan 4.420 nan 0.000 0.218 237 P C 1.574 178.931 177.300 0.095 0.000 1.149 237 P CA 0.523 63.639 63.100 0.027 0.000 0.817 237 P CB -0.147 31.553 31.700 0.001 0.000 0.785 238 V N 0.030 120.009 119.914 0.108 0.000 2.379 238 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 238 V C 2.449 178.611 176.094 0.113 0.000 1.044 238 V CA 2.097 64.489 62.300 0.152 0.000 1.036 238 V CB -1.691 30.238 31.823 0.176 0.000 0.664 238 V HN 0.086 nan 8.190 nan 0.000 0.453 239 A N 0.026 122.904 122.820 0.096 0.000 1.902 239 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 239 A C 2.280 179.914 177.584 0.083 0.000 1.181 239 A CA 1.968 54.065 52.037 0.099 0.000 0.623 239 A CB -0.433 18.640 19.000 0.120 0.000 0.818 239 A HN 0.548 nan 8.150 nan 0.000 0.443 240 K N -0.856 119.588 120.400 0.074 0.000 2.097 240 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 240 K C 2.051 178.697 176.600 0.075 0.000 1.049 240 K CA 1.711 58.037 56.287 0.065 0.000 0.933 240 K CB -0.428 32.105 32.500 0.054 0.000 0.717 240 K HN 0.482 nan 8.250 nan 0.000 0.442 241 T N 1.124 115.731 114.554 0.088 0.000 2.746 241 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 241 T C 2.055 176.807 174.700 0.085 0.000 1.039 241 T CA 1.100 63.255 62.100 0.092 0.000 1.142 241 T CB -0.176 68.756 68.868 0.107 0.000 0.866 241 T HN -0.052 nan 8.240 nan 0.000 0.444 242 V N 0.949 120.914 119.914 0.084 0.000 2.343 242 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 242 V C 2.820 178.961 176.094 0.078 0.000 1.051 242 V CA 1.372 63.720 62.300 0.080 0.000 1.036 242 V CB -0.774 31.099 31.823 0.084 0.000 0.654 242 V HN 0.598 nan 8.190 nan 0.000 0.451 243 C N 0.179 119.525 119.300 0.076 0.000 2.422 243 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 243 C C 3.065 178.111 174.990 0.094 0.000 1.305 243 C CA 0.627 59.690 59.018 0.076 0.000 1.757 243 C CB -1.386 26.394 27.740 0.067 0.000 1.962 243 C HN 0.638 nan 8.230 nan 0.000 0.499 244 A N 0.234 123.113 122.820 0.098 0.000 1.902 244 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 244 A C 2.097 179.758 177.584 0.129 0.000 1.181 244 A CA 1.452 53.563 52.037 0.123 0.000 0.623 244 A CB -0.565 18.499 19.000 0.107 0.000 0.818 244 A HN 0.614 nan 8.150 nan 0.000 0.443 245 L N -0.796 120.486 121.223 0.099 0.000 2.217 245 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 245 L C 2.235 179.150 176.870 0.076 0.000 1.107 245 L CA 0.568 55.459 54.840 0.085 0.000 0.783 245 L CB -0.261 41.841 42.059 0.071 0.000 0.919 245 L HN 0.367 nan 8.230 nan 0.000 0.442 246 L N -0.964 120.306 121.223 0.077 0.000 2.395 246 L HA -0.031 4.309 4.340 -0.000 0.000 0.218 246 L C 1.763 178.670 176.870 0.062 0.000 1.130 246 L CA -0.010 54.868 54.840 0.062 0.000 0.826 246 L CB -0.325 41.769 42.059 0.058 0.000 0.941 246 L HN 0.308 nan 8.230 nan 0.000 0.451 247 S N -1.228 114.530 115.700 0.097 0.000 2.640 247 S HA 0.048 4.518 4.470 -0.000 0.000 0.262 247 S C 0.621 175.235 174.600 0.024 0.000 1.232 247 S CA -0.556 57.714 58.200 0.116 0.000 0.988 247 S CB 0.658 64.027 63.200 0.282 0.000 1.034 247 S HN 0.124 nan 8.310 nan 0.000 0.569 248 D N -0.725 119.603 120.400 -0.120 0.000 2.325 248 D HA 0.103 4.743 4.640 -0.000 0.000 0.225 248 D C 0.102 176.087 176.300 -0.525 0.000 1.096 248 D CA 0.282 54.081 54.000 -0.335 0.000 0.844 248 D CB -0.197 40.325 40.800 -0.464 0.000 0.925 248 D HN 0.668 nan 8.370 nan 0.000 0.513 249 W N 0.374 121.688 121.300 0.022 0.000 3.290 249 W HA 0.270 4.930 4.660 0.000 0.000 0.287 249 W C 0.752 177.286 176.519 0.025 0.000 1.288 249 W CA -0.119 57.240 57.345 0.023 0.000 1.725 249 W CB 0.437 29.912 29.460 0.024 0.000 1.103 249 W HN -0.162 nan 8.180 nan 0.000 0.670 250 L N 2.272 123.572 121.223 0.127 0.000 2.783 250 L HA 0.220 4.560 4.340 -0.000 0.000 0.265 250 L C -1.290 175.602 176.870 0.037 0.000 1.398 250 L CA -0.984 53.914 54.840 0.097 0.000 0.802 250 L CB 0.846 42.967 42.059 0.103 0.000 1.126 250 L HN -0.253 nan 8.230 nan 0.000 0.529 251 P HA -0.083 nan 4.420 nan 0.000 0.230 251 P C 0.861 178.157 177.300 -0.007 0.000 1.158 251 P CA 0.757 63.840 63.100 -0.029 0.000 0.769 251 P CB 0.532 32.186 31.700 -0.076 0.000 0.807 252 A N -0.916 121.910 122.820 0.010 0.000 2.564 252 A HA 0.338 4.658 4.320 -0.000 0.000 0.279 252 A C 0.380 177.977 177.584 0.021 0.000 1.232 252 A CA -0.009 52.036 52.037 0.013 0.000 0.950 252 A CB -0.195 18.814 19.000 0.015 0.000 1.138 252 A HN 0.044 nan 8.150 nan 0.000 0.526 253 T N 0.493 115.064 114.554 0.027 0.000 2.770 253 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 253 T C -0.529 174.187 174.700 0.027 0.000 0.988 253 T CA -0.150 61.969 62.100 0.031 0.000 0.957 253 T CB 1.427 70.321 68.868 0.043 0.000 0.930 253 T HN 0.196 nan 8.240 nan 0.000 0.443 254 T N 1.012 115.579 114.554 0.022 0.000 2.885 254 T HA 0.536 4.886 4.350 -0.000 0.000 0.322 254 T C 0.769 175.477 174.700 0.013 0.000 1.387 254 T CA 0.588 62.701 62.100 0.023 0.000 1.041 254 T CB 0.976 69.857 68.868 0.022 0.000 1.287 254 T HN 1.032 nan 8.240 nan 0.000 0.491 255 G N 2.564 111.375 108.800 0.019 0.000 2.168 255 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.257 255 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.257 255 G C -0.063 174.834 174.900 -0.005 0.000 0.997 255 G CA 0.682 45.785 45.100 0.004 0.000 0.708 255 G HN 0.795 nan 8.290 nan 0.000 0.520 256 D N -0.693 119.707 120.400 -0.001 0.000 2.494 256 D HA 0.747 5.387 4.640 -0.000 0.000 0.259 256 D C 0.430 176.704 176.300 -0.044 0.000 1.109 256 D CA -0.479 53.517 54.000 -0.006 0.000 1.040 256 D CB 1.177 41.986 40.800 0.015 0.000 1.175 256 D HN 0.151 nan 8.370 nan 0.000 0.584 257 I N 1.655 122.189 120.570 -0.059 0.000 2.478 257 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 257 I C -0.635 175.359 176.117 -0.205 0.000 1.042 257 I CA -0.700 60.479 61.300 -0.201 0.000 1.067 257 I CB 2.065 39.872 38.000 -0.322 0.000 1.233 257 I HN 0.095 nan 8.210 nan 0.000 0.431 258 I N 6.185 126.623 120.570 -0.220 0.000 2.354 258 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 258 I C -0.714 175.276 176.117 -0.212 0.000 0.989 258 I CA -0.707 60.545 61.300 -0.080 0.000 1.188 258 I CB 1.169 39.173 38.000 0.007 0.000 1.342 258 I HN 0.388 nan 8.210 nan 0.000 0.457 259 Y N 4.371 124.660 120.300 -0.018 0.000 2.404 259 Y HA 0.473 5.023 4.550 -0.000 0.000 0.344 259 Y C 0.751 176.686 175.900 0.058 0.000 0.970 259 Y CA -0.727 57.343 58.100 -0.049 0.000 1.180 259 Y CB 1.205 39.532 38.460 -0.221 0.000 1.138 259 Y HN 0.628 nan 8.280 nan 0.000 0.510 260 A N 3.051 125.971 122.820 0.166 0.000 3.079 260 A HA 0.326 4.646 4.320 -0.000 0.000 0.315 260 A C 0.022 177.741 177.584 0.226 0.000 1.334 260 A CA -0.475 51.702 52.037 0.234 0.000 1.048 260 A CB -0.535 18.597 19.000 0.219 0.000 1.156 260 A HN 0.750 nan 8.150 nan 0.000 0.523 261 D N -0.242 120.273 120.400 0.192 0.000 2.582 261 D HA 0.229 4.869 4.640 -0.000 0.000 0.246 261 D C 0.915 177.328 176.300 0.189 0.000 1.334 261 D CA 0.441 54.412 54.000 -0.049 0.000 0.805 261 D CB -0.378 40.569 40.800 0.244 0.000 1.087 261 D HN 0.948 nan 8.370 nan 0.000 0.499 262 G N 0.258 109.304 108.800 0.411 0.000 2.162 262 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.260 262 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.260 262 G C 1.253 176.275 174.900 0.204 0.000 0.976 262 G CA 0.597 45.946 45.100 0.415 0.000 0.655 262 G HN 1.453 nan 8.290 nan 0.000 0.533 263 G N -1.080 107.812 108.800 0.154 0.000 2.159 263 G HA2 0.101 4.061 3.960 -0.000 0.000 0.256 263 G HA3 0.101 4.061 3.960 -0.000 0.000 0.256 263 G C 1.650 176.485 174.900 -0.109 0.000 0.977 263 G CA 1.273 46.396 45.100 0.038 0.000 0.652 263 G HN 2.075 nan 8.290 nan 0.000 0.531 264 A N 0.715 123.435 122.820 -0.167 0.000 1.940 264 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 264 A C 1.989 179.276 177.584 -0.495 0.000 1.176 264 A CA 2.299 54.053 52.037 -0.471 0.000 0.631 264 A CB -0.750 17.569 19.000 -1.134 0.000 0.814 264 A HN 1.438 nan 8.150 nan 0.000 0.446 265 H N -0.026 118.742 119.070 -0.503 0.000 2.559 265 H HA -0.033 4.523 4.556 -0.000 0.000 0.273 265 H C 1.372 176.481 175.328 -0.365 0.000 1.000 265 H CA 1.720 57.489 56.048 -0.465 0.000 1.195 265 H CB -0.883 28.606 29.762 -0.454 0.000 1.368 265 H HN 0.497 nan 8.280 nan 0.000 0.592 266 T N -1.931 112.163 114.554 -0.766 0.000 3.086 266 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 266 T C 0.370 174.861 174.700 -0.349 0.000 1.074 266 T CA -0.416 61.314 62.100 -0.617 0.000 0.988 266 T CB 0.294 68.844 68.868 -0.530 0.000 0.988 266 T HN 0.166 nan 8.240 nan 0.000 0.530 267 Q N 0.465 120.079 119.800 -0.310 0.000 2.356 267 Q HA 0.463 4.803 4.340 -0.000 0.000 0.270 267 Q C 0.211 176.085 176.000 -0.211 0.000 1.058 267 Q CA -0.706 54.963 55.803 -0.222 0.000 0.802 267 Q CB 2.456 31.080 28.738 -0.190 0.000 1.303 267 Q HN 0.138 nan 8.270 nan 0.000 0.444 268 L N 1.981 123.107 121.223 -0.161 0.000 2.068 268 L HA 0.073 4.413 4.340 -0.000 0.000 0.204 268 L C -0.126 176.668 176.870 -0.127 0.000 1.076 268 L CA 1.831 56.587 54.840 -0.141 0.000 0.753 268 L CB 0.233 42.226 42.059 -0.109 0.000 0.910 268 L HN 0.627 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.159 121.223 -0.107 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 269 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502