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 2pa4_1_B DATA FIRST_RESID 10 DATA SEQUENCE NAVKTVVVPA AGLGTRFLPA TKTVPKELLP VVDTPGIELI AAEAAELGAT DATA SEQUENCE RLAIITAPNK AGVLAHFERS SELEETLMER GKTDQVEIIR RAADLIKAVP DATA SEQUENCE VTQDKPLGLG HAVGLAESVL DDDEDVVAVM LPDDLVLPTG VMERMAQVRA DATA SEQUENCE EFGGSVLCAV EVSEADVSKY GIFEIEADTK DSDVKKVKGM VEKPAIEDAP DATA SEQUENCE SRLAATGRYL LDRKIFDALR RITPGAGGEL QLTDAIDLLI DEGHPVHIVI DATA SEQUENCE HQGKRHDLGN PGGYIPACVD FGLSHPVYGA QLKDAIKQIL AEHEAAERI 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.518 175.510 0.013 0.000 1.280 10 N CA 0.000 53.057 53.050 0.012 0.000 0.885 10 N CB 0.000 38.492 38.487 0.009 0.000 1.341 11 A N 0.579 123.408 122.820 0.014 0.000 2.063 11 A HA 0.374 4.694 4.320 0.000 0.000 0.211 11 A C 0.670 178.265 177.584 0.019 0.000 1.177 11 A CA 0.419 52.466 52.037 0.016 0.000 0.759 11 A CB 0.281 19.291 19.000 0.016 0.000 0.857 11 A HN -0.037 nan 8.150 nan 0.000 0.468 12 V N 1.854 121.780 119.914 0.021 0.000 2.479 12 V HA 0.050 4.170 4.120 0.000 0.000 0.281 12 V C 0.906 177.013 176.094 0.022 0.000 1.031 12 V CA 0.480 62.794 62.300 0.024 0.000 1.038 12 V CB 0.787 32.626 31.823 0.027 0.000 0.981 12 V HN 0.487 nan 8.190 nan 0.000 0.478 13 K N 2.250 122.663 120.400 0.021 0.000 2.240 13 K HA 0.160 4.480 4.320 0.000 0.000 0.202 13 K C 0.371 176.980 176.600 0.015 0.000 1.053 13 K CA 0.489 56.787 56.287 0.017 0.000 0.973 13 K CB 0.443 32.952 32.500 0.015 0.000 0.924 13 K HN 0.640 nan 8.250 nan 0.000 0.477 14 T N 1.777 116.342 114.554 0.019 0.000 2.797 14 T HA 0.389 4.739 4.350 0.000 0.000 0.279 14 T C -0.618 174.095 174.700 0.022 0.000 0.991 14 T CA -0.600 61.509 62.100 0.015 0.000 0.979 14 T CB 2.477 71.354 68.868 0.016 0.000 0.943 14 T HN -0.251 nan 8.240 nan 0.000 0.444 15 V N 3.557 123.479 119.914 0.013 0.000 2.417 15 V HA 0.359 4.479 4.120 0.000 0.000 0.291 15 V C -0.008 176.093 176.094 0.011 0.000 1.024 15 V CA -0.832 61.481 62.300 0.021 0.000 0.861 15 V CB 1.806 33.644 31.823 0.024 0.000 0.985 15 V HN 0.751 nan 8.190 nan 0.000 0.436 16 V N 5.930 125.857 119.914 0.023 0.000 2.432 16 V HA 0.292 4.412 4.120 0.000 0.000 0.271 16 V C 0.034 176.136 176.094 0.013 0.000 1.046 16 V CA -0.297 62.011 62.300 0.013 0.000 0.945 16 V CB 1.440 33.278 31.823 0.026 0.000 0.992 16 V HN 0.607 nan 8.190 nan 0.000 0.471 17 V N 8.057 127.969 119.914 -0.004 0.000 2.284 17 V HA 0.305 4.425 4.120 0.000 0.000 0.274 17 V C -2.436 173.662 176.094 0.005 0.000 1.023 17 V CA -1.859 60.445 62.300 0.007 0.000 0.808 17 V CB 1.512 33.328 31.823 -0.012 0.000 1.035 17 V HN 0.736 nan 8.190 nan 0.000 0.445 18 P HA 0.310 nan 4.420 nan 0.000 0.275 18 P C 0.032 177.348 177.300 0.028 0.000 1.276 18 P CA 0.187 63.298 63.100 0.019 0.000 0.782 18 P CB 0.990 32.701 31.700 0.018 0.000 0.851 19 A N 3.378 126.211 122.820 0.021 0.000 2.663 19 A HA 0.551 4.871 4.320 0.000 0.000 0.273 19 A C 0.966 178.563 177.584 0.021 0.000 0.932 19 A CA 0.012 52.063 52.037 0.023 0.000 1.055 19 A CB -0.122 18.892 19.000 0.022 0.000 1.206 19 A HN 0.398 nan 8.150 nan 0.000 0.485 20 A N -0.375 122.460 122.820 0.025 0.000 2.503 20 A HA 0.584 4.904 4.320 0.000 0.000 0.263 20 A C 1.103 178.702 177.584 0.026 0.000 1.258 20 A CA 0.469 52.522 52.037 0.025 0.000 0.936 20 A CB -0.254 18.764 19.000 0.031 0.000 1.070 20 A HN 0.871 nan 8.150 nan 0.000 0.522 21 G N -0.974 107.843 108.800 0.027 0.000 2.599 21 G HA2 0.413 4.374 3.960 0.000 0.000 0.264 21 G HA3 0.413 4.374 3.960 0.000 0.000 0.264 21 G C 0.711 175.624 174.900 0.023 0.000 1.200 21 G CA -0.533 44.583 45.100 0.027 0.000 0.896 21 G HN 0.209 nan 8.290 nan 0.000 0.536 22 L N 0.697 121.933 121.223 0.022 0.000 2.341 22 L HA 0.150 4.490 4.340 0.000 0.000 0.214 22 L C 2.090 178.981 176.870 0.035 0.000 1.115 22 L CA 0.643 55.495 54.840 0.021 0.000 0.820 22 L CB -0.434 41.634 42.059 0.014 0.000 0.944 22 L HN 0.859 nan 8.230 nan 0.000 0.452 23 G N 1.211 110.042 108.800 0.052 0.000 2.371 23 G HA2 -0.343 3.617 3.960 0.000 0.000 0.299 23 G HA3 -0.343 3.617 3.960 0.000 0.000 0.299 23 G C 1.021 175.980 174.900 0.099 0.000 1.014 23 G CA 0.629 45.789 45.100 0.101 0.000 1.097 23 G HN 0.459 nan 8.290 nan 0.000 0.512 24 T N -2.051 112.530 114.554 0.046 0.000 2.849 24 T HA -0.145 4.205 4.350 0.000 0.000 0.270 24 T C 2.208 176.906 174.700 -0.005 0.000 1.066 24 T CA 1.455 63.567 62.100 0.020 0.000 1.130 24 T CB -0.135 68.732 68.868 -0.001 0.000 0.864 24 T HN 0.431 nan 8.240 nan 0.000 0.481 25 R N 0.061 120.534 120.500 -0.046 0.000 2.285 25 R HA 0.142 4.482 4.340 0.000 0.000 0.213 25 R C 0.887 177.005 176.300 -0.303 0.000 1.068 25 R CA 0.561 56.545 56.100 -0.192 0.000 1.004 25 R CB -0.612 29.512 30.300 -0.293 0.000 0.873 25 R HN 0.559 nan 8.270 nan 0.000 0.467 26 F N -0.084 119.840 119.950 -0.043 0.000 2.654 26 F HA 0.265 4.792 4.527 0.000 0.000 0.303 26 F C 0.623 176.397 175.800 -0.044 0.000 1.099 26 F CA -0.435 57.531 58.000 -0.056 0.000 1.270 26 F CB 0.418 39.357 39.000 -0.100 0.000 1.024 26 F HN -0.228 nan 8.300 nan 0.000 0.548 27 L N 2.305 123.590 121.223 0.104 0.000 2.417 27 L HA 0.169 4.510 4.340 0.000 0.000 0.268 27 L C -0.714 176.182 176.870 0.044 0.000 1.158 27 L CA -1.359 53.517 54.840 0.060 0.000 0.819 27 L CB 0.388 42.465 42.059 0.030 0.000 1.112 27 L HN -0.053 nan 8.230 nan 0.000 0.458 28 P HA -0.019 nan 4.420 nan 0.000 0.233 28 P C 1.055 178.373 177.300 0.030 0.000 1.167 28 P CA 0.534 63.651 63.100 0.028 0.000 0.770 28 P CB 0.253 31.964 31.700 0.019 0.000 0.837 29 A N 1.020 123.866 122.820 0.045 0.000 1.940 29 A HA -0.147 4.173 4.320 0.000 0.000 0.219 29 A C 2.068 179.650 177.584 -0.004 0.000 1.176 29 A CA 2.249 54.297 52.037 0.019 0.000 0.631 29 A CB -1.780 17.231 19.000 0.019 0.000 0.814 29 A HN 0.408 nan 8.150 nan 0.000 0.446 30 T N -2.158 112.408 114.554 0.020 0.000 3.252 30 T HA 0.098 4.448 4.350 0.000 0.000 0.250 30 T C 1.358 176.059 174.700 0.000 0.000 1.123 30 T CA 0.885 62.983 62.100 -0.004 0.000 1.006 30 T CB -0.090 68.792 68.868 0.024 0.000 0.992 30 T HN 0.591 nan 8.240 nan 0.000 0.547 31 K N 1.993 122.396 120.400 0.004 0.000 2.103 31 K HA -0.149 4.171 4.320 0.000 0.000 0.207 31 K C 2.051 178.648 176.600 -0.005 0.000 1.048 31 K CA 1.867 58.155 56.287 0.002 0.000 0.930 31 K CB -0.169 32.333 32.500 0.003 0.000 0.716 31 K HN 0.540 nan 8.250 nan 0.000 0.444 32 T N -3.174 111.373 114.554 -0.012 0.000 3.016 32 T HA 0.246 4.596 4.350 0.000 0.000 0.271 32 T C -0.060 174.624 174.700 -0.027 0.000 0.968 32 T CA -0.602 61.489 62.100 -0.015 0.000 0.891 32 T CB 0.631 69.492 68.868 -0.012 0.000 1.149 32 T HN -0.107 nan 8.240 nan 0.000 0.524 33 V N 3.625 123.513 119.914 -0.043 0.000 2.435 33 V HA 0.548 4.668 4.120 0.000 0.000 0.290 33 V C -2.669 173.371 176.094 -0.091 0.000 1.030 33 V CA -2.280 59.977 62.300 -0.072 0.000 0.881 33 V CB 1.674 33.436 31.823 -0.101 0.000 0.983 33 V HN 0.182 nan 8.190 nan 0.000 0.445 34 P HA 0.256 nan 4.420 nan 0.000 0.287 34 P C 0.489 177.683 177.300 -0.176 0.000 1.281 34 P CA -0.693 62.350 63.100 -0.095 0.000 0.781 34 P CB 0.692 32.356 31.700 -0.060 0.000 0.903 35 K N 2.664 122.946 120.400 -0.198 0.000 2.218 35 K HA -0.225 4.096 4.320 0.000 0.000 0.205 35 K C 0.675 177.100 176.600 -0.293 0.000 1.046 35 K CA 1.825 57.901 56.287 -0.352 0.000 0.933 35 K CB -0.332 32.043 32.500 -0.208 0.000 0.728 35 K HN 0.213 nan 8.250 nan 0.000 0.454 36 E N 0.693 120.798 120.200 -0.159 0.000 2.418 36 E HA -0.013 4.338 4.350 0.000 0.000 0.197 36 E C 1.313 177.821 176.600 -0.153 0.000 1.026 36 E CA 0.733 57.067 56.400 -0.110 0.000 0.862 36 E CB 0.080 29.755 29.700 -0.042 0.000 0.799 36 E HN 0.372 nan 8.360 nan 0.000 0.518 37 L N 0.163 121.268 121.223 -0.196 0.000 2.693 37 L HA 0.218 4.558 4.340 0.000 0.000 0.235 37 L C 0.107 176.839 176.870 -0.230 0.000 1.127 37 L CA -0.324 54.380 54.840 -0.227 0.000 0.914 37 L CB 0.205 42.153 42.059 -0.185 0.000 1.193 37 L HN 0.054 nan 8.230 nan 0.000 0.502 38 L N 3.224 124.272 121.223 -0.291 0.000 2.499 38 L HA 0.113 4.453 4.340 0.000 0.000 0.273 38 L C -1.866 174.933 176.870 -0.117 0.000 1.195 38 L CA -1.479 53.169 54.840 -0.319 0.000 0.882 38 L CB 0.165 41.774 42.059 -0.750 0.000 1.133 38 L HN -0.146 nan 8.230 nan 0.000 0.483 39 P HA 0.056 nan 4.420 nan 0.000 0.276 39 P C -0.501 176.823 177.300 0.041 0.000 1.253 39 P CA -0.194 62.903 63.100 -0.006 0.000 0.766 39 P CB 1.059 32.741 31.700 -0.030 0.000 0.845 40 V N 5.916 125.788 119.914 -0.070 0.000 2.299 40 V HA 0.029 4.149 4.120 0.000 0.000 0.255 40 V C 1.451 177.422 176.094 -0.205 0.000 1.100 40 V CA 0.301 62.474 62.300 -0.212 0.000 0.938 40 V CB -0.158 31.416 31.823 -0.416 0.000 1.139 40 V HN 0.576 nan 8.190 nan 0.000 0.490 41 V N 3.107 122.926 119.914 -0.160 0.000 0.621 41 V HA -0.364 3.756 4.120 0.000 0.000 0.092 41 V C 1.312 177.332 176.094 -0.124 0.000 1.583 41 V CA 2.164 64.380 62.300 -0.141 0.000 3.311 41 V CB -1.320 30.470 31.823 -0.055 0.000 0.582 41 V HN 0.972 nan 8.190 nan 0.000 0.594 42 D N -1.694 118.667 120.400 -0.065 0.000 2.401 42 D HA 0.223 4.864 4.640 0.000 0.000 0.269 42 D C 0.394 176.678 176.300 -0.027 0.000 1.117 42 D CA 0.962 54.943 54.000 -0.033 0.000 0.829 42 D CB 0.403 41.215 40.800 0.021 0.000 1.350 42 D HN 0.596 nan 8.370 nan 0.000 0.529 43 T N 2.606 117.130 114.554 -0.051 0.000 2.771 43 T HA 0.532 4.882 4.350 0.000 0.000 0.281 43 T C -2.741 171.892 174.700 -0.113 0.000 0.982 43 T CA -1.387 60.675 62.100 -0.064 0.000 0.978 43 T CB 2.085 70.924 68.868 -0.048 0.000 0.930 43 T HN -0.109 nan 8.240 nan 0.000 0.447 44 P HA 0.169 nan 4.420 nan 0.000 0.269 44 P C 1.187 178.408 177.300 -0.133 0.000 1.215 44 P CA -0.183 62.807 63.100 -0.183 0.000 0.780 44 P CB 0.441 31.937 31.700 -0.341 0.000 0.898 45 G N 1.765 110.506 108.800 -0.098 0.000 2.432 45 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 45 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 45 G C 1.369 176.264 174.900 -0.008 0.000 1.135 45 G CA 0.245 45.317 45.100 -0.047 0.000 0.767 45 G HN 0.538 nan 8.290 nan 0.000 0.550 46 I N -0.015 120.548 120.570 -0.012 0.000 2.361 46 I HA -0.102 4.069 4.170 0.000 0.000 0.251 46 I C 2.581 178.799 176.117 0.167 0.000 1.133 46 I CA 1.593 62.947 61.300 0.090 0.000 1.413 46 I CB 0.004 38.089 38.000 0.142 0.000 1.073 46 I HN 0.334 nan 8.210 nan 0.000 0.424 47 E N 0.461 120.680 120.200 0.032 0.000 2.152 47 E HA -0.179 4.172 4.350 0.000 0.000 0.192 47 E C 2.273 178.919 176.600 0.076 0.000 0.983 47 E CA 0.759 57.193 56.400 0.056 0.000 0.818 47 E CB 0.023 29.714 29.700 -0.016 0.000 0.758 47 E HN 0.532 nan 8.360 nan 0.000 0.467 48 L N 0.320 121.563 121.223 0.033 0.000 2.017 48 L HA -0.191 4.149 4.340 0.000 0.000 0.208 48 L C 2.389 179.303 176.870 0.074 0.000 1.073 48 L CA 0.552 55.416 54.840 0.040 0.000 0.745 48 L CB -0.357 41.700 42.059 -0.003 0.000 0.894 48 L HN 0.222 nan 8.230 nan 0.000 0.432 49 I N 0.486 121.106 120.570 0.082 0.000 2.226 49 I HA -0.246 3.924 4.170 0.000 0.000 0.245 49 I C 2.737 178.918 176.117 0.106 0.000 1.100 49 I CA 1.501 62.853 61.300 0.088 0.000 1.374 49 I CB -0.911 37.138 38.000 0.083 0.000 1.057 49 I HN 0.135 nan 8.210 nan 0.000 0.413 50 A N 0.116 123.033 122.820 0.161 0.000 1.940 50 A HA -0.166 4.154 4.320 0.000 0.000 0.219 50 A C 2.513 180.181 177.584 0.140 0.000 1.176 50 A CA 1.999 54.149 52.037 0.189 0.000 0.631 50 A CB -1.052 18.186 19.000 0.397 0.000 0.814 50 A HN 0.417 nan 8.150 nan 0.000 0.446 51 A N -0.523 122.370 122.820 0.122 0.000 1.930 51 A HA -0.149 4.171 4.320 0.000 0.000 0.217 51 A C 2.036 179.666 177.584 0.077 0.000 1.175 51 A CA 1.726 53.820 52.037 0.094 0.000 0.627 51 A CB -0.474 18.577 19.000 0.084 0.000 0.815 51 A HN 0.679 nan 8.150 nan 0.000 0.443 52 E N -0.123 120.122 120.200 0.074 0.000 2.072 52 E HA -0.084 4.267 4.350 0.000 0.000 0.191 52 E C 2.101 178.733 176.600 0.054 0.000 0.985 52 E CA 0.929 57.366 56.400 0.061 0.000 0.801 52 E CB -0.234 29.501 29.700 0.058 0.000 0.750 52 E HN 0.521 nan 8.360 nan 0.000 0.452 53 A N 1.179 124.034 122.820 0.059 0.000 1.930 53 A HA -0.064 4.256 4.320 0.000 0.000 0.217 53 A C 2.373 179.986 177.584 0.047 0.000 1.175 53 A CA 1.646 53.712 52.037 0.050 0.000 0.627 53 A CB -0.695 18.333 19.000 0.048 0.000 0.815 53 A HN 0.410 nan 8.150 nan 0.000 0.443 54 A N -0.256 122.598 122.820 0.056 0.000 1.877 54 A HA -0.203 4.117 4.320 0.000 0.000 0.216 54 A C 1.997 179.606 177.584 0.043 0.000 1.186 54 A CA 1.831 53.899 52.037 0.051 0.000 0.620 54 A CB -0.646 18.391 19.000 0.061 0.000 0.822 54 A HN 0.646 nan 8.150 nan 0.000 0.443 55 E N -0.706 119.520 120.200 0.045 0.000 2.171 55 E HA -0.226 4.124 4.350 0.000 0.000 0.197 55 E C 1.692 178.312 176.600 0.033 0.000 0.997 55 E CA 1.367 57.790 56.400 0.039 0.000 0.810 55 E CB -0.191 29.534 29.700 0.042 0.000 0.738 55 E HN 0.495 nan 8.360 nan 0.000 0.467 56 L N -0.784 120.460 121.223 0.034 0.000 2.552 56 L HA 0.132 4.472 4.340 0.000 0.000 0.227 56 L C 1.310 178.196 176.870 0.027 0.000 1.146 56 L CA 1.552 56.410 54.840 0.029 0.000 0.858 56 L CB 0.310 42.387 42.059 0.031 0.000 0.969 56 L HN 0.302 nan 8.230 nan 0.000 0.451 57 G N -1.603 107.214 108.800 0.028 0.000 2.176 57 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 57 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 57 G C 0.571 175.485 174.900 0.024 0.000 0.986 57 G CA 0.121 45.235 45.100 0.024 0.000 0.643 57 G HN 0.856 nan 8.290 nan 0.000 0.522 58 A N -0.188 122.648 122.820 0.026 0.000 2.531 58 A HA 0.617 4.938 4.320 0.000 0.000 0.236 58 A C 1.319 178.916 177.584 0.022 0.000 1.062 58 A CA 1.822 53.873 52.037 0.023 0.000 0.760 58 A CB 0.532 19.547 19.000 0.024 0.000 0.995 58 A HN 0.805 nan 8.150 nan 0.000 0.501 59 T N 1.381 115.945 114.554 0.016 0.000 2.990 59 T HA 0.214 4.564 4.350 0.000 0.000 0.250 59 T C 0.582 175.287 174.700 0.007 0.000 1.041 59 T CA 0.554 62.662 62.100 0.014 0.000 1.010 59 T CB -0.146 68.729 68.868 0.013 0.000 1.003 59 T HN 0.741 nan 8.240 nan 0.000 0.499 60 R N 0.116 120.615 120.500 -0.002 0.000 2.771 60 R HA 0.675 5.015 4.340 0.000 0.000 0.274 60 R C -2.004 174.274 176.300 -0.035 0.000 0.987 60 R CA -0.864 55.224 56.100 -0.020 0.000 0.908 60 R CB 1.792 32.079 30.300 -0.020 0.000 1.213 60 R HN -0.005 nan 8.270 nan 0.000 0.468 61 L N 1.567 122.744 121.223 -0.077 0.000 2.342 61 L HA 0.542 4.882 4.340 0.000 0.000 0.276 61 L C -0.794 176.004 176.870 -0.121 0.000 0.997 61 L CA -0.203 54.571 54.840 -0.111 0.000 0.838 61 L CB 1.838 43.772 42.059 -0.208 0.000 1.224 61 L HN 0.887 nan 8.230 nan 0.000 0.416 62 A N 6.740 129.515 122.820 -0.076 0.000 2.506 62 A HA 0.525 4.845 4.320 0.000 0.000 0.320 62 A C -0.083 177.458 177.584 -0.071 0.000 1.424 62 A CA -0.291 51.706 52.037 -0.066 0.000 1.044 62 A CB -0.697 18.282 19.000 -0.034 0.000 1.140 62 A HN 0.648 nan 8.150 nan 0.000 0.538 63 I N 4.099 124.608 120.570 -0.102 0.000 2.352 63 I HA 0.129 4.299 4.170 0.000 0.000 0.290 63 I C -0.222 175.867 176.117 -0.047 0.000 1.036 63 I CA -0.438 60.809 61.300 -0.089 0.000 1.336 63 I CB 0.775 38.692 38.000 -0.140 0.000 1.407 63 I HN 0.411 nan 8.210 nan 0.000 0.497 64 I N 5.657 126.212 120.570 -0.024 0.000 2.416 64 I HA 0.231 4.401 4.170 0.000 0.000 0.288 64 I C 0.509 176.627 176.117 0.001 0.000 1.051 64 I CA 0.346 61.640 61.300 -0.009 0.000 1.375 64 I CB 0.537 38.538 38.000 0.001 0.000 1.407 64 I HN 0.541 nan 8.210 nan 0.000 0.516 65 T N 4.570 119.127 114.554 0.004 0.000 2.864 65 T HA 0.867 5.217 4.350 0.000 0.000 0.289 65 T C -0.774 173.936 174.700 0.016 0.000 1.082 65 T CA -0.421 61.686 62.100 0.011 0.000 1.009 65 T CB 2.091 70.965 68.868 0.011 0.000 1.234 65 T HN 0.751 nan 8.240 nan 0.000 0.526 66 A N 1.635 124.465 122.820 0.017 0.000 2.384 66 A HA 0.771 5.092 4.320 0.000 0.000 0.312 66 A C -2.053 175.539 177.584 0.013 0.000 1.113 66 A CA -1.639 50.407 52.037 0.016 0.000 0.779 66 A CB 0.858 19.867 19.000 0.016 0.000 1.307 66 A HN 0.617 nan 8.150 nan 0.000 0.436 67 P HA -0.119 nan 4.420 nan 0.000 0.216 67 P C 0.548 177.854 177.300 0.009 0.000 1.150 67 P CA 1.298 64.404 63.100 0.010 0.000 0.843 67 P CB 0.182 31.886 31.700 0.008 0.000 0.787 68 N N -0.817 117.888 118.700 0.008 0.000 2.276 68 N HA 0.051 4.792 4.740 0.000 0.000 0.212 68 N C 0.180 175.694 175.510 0.006 0.000 1.127 68 N CA 0.337 53.391 53.050 0.006 0.000 0.834 68 N CB 0.213 38.703 38.487 0.004 0.000 1.014 68 N HN 0.295 nan 8.380 nan 0.000 0.491 69 K N 0.235 120.640 120.400 0.010 0.000 3.045 69 K HA 0.349 4.670 4.320 0.000 0.000 0.211 69 K C 0.982 177.595 176.600 0.022 0.000 1.141 69 K CA -0.264 56.029 56.287 0.011 0.000 1.036 69 K CB 0.863 33.369 32.500 0.010 0.000 0.851 69 K HN -0.059 nan 8.250 nan 0.000 0.462 70 A N 1.016 123.849 122.820 0.022 0.000 1.997 70 A HA -0.194 4.126 4.320 0.000 0.000 0.221 70 A C 2.147 179.760 177.584 0.047 0.000 1.172 70 A CA 2.265 54.320 52.037 0.030 0.000 0.645 70 A CB -0.813 18.201 19.000 0.023 0.000 0.813 70 A HN 0.554 nan 8.150 nan 0.000 0.454 71 G N -0.714 108.112 108.800 0.044 0.000 2.432 71 G HA2 -0.074 3.886 3.960 0.000 0.000 0.219 71 G HA3 -0.074 3.886 3.960 0.000 0.000 0.219 71 G C 1.479 176.444 174.900 0.109 0.000 1.135 71 G CA 1.128 46.265 45.100 0.061 0.000 0.767 71 G HN 0.349 nan 8.290 nan 0.000 0.550 72 V N 0.994 120.965 119.914 0.096 0.000 2.231 72 V HA -0.221 3.899 4.120 0.000 0.000 0.248 72 V C 2.674 178.933 176.094 0.275 0.000 1.054 72 V CA 1.981 64.371 62.300 0.150 0.000 1.015 72 V CB -0.669 31.208 31.823 0.090 0.000 0.638 72 V HN 0.398 nan 8.190 nan 0.000 0.444 73 L N 0.733 122.067 121.223 0.185 0.000 2.093 73 L HA 0.030 4.370 4.340 0.000 0.000 0.208 73 L C 2.381 179.392 176.870 0.236 0.000 1.085 73 L CA 2.250 57.206 54.840 0.193 0.000 0.755 73 L CB -0.954 41.156 42.059 0.086 0.000 0.904 73 L HN 0.204 nan 8.230 nan 0.000 0.435 74 A N -1.284 121.634 122.820 0.162 0.000 1.972 74 A HA -0.297 4.024 4.320 0.000 0.000 0.219 74 A C 2.229 179.876 177.584 0.104 0.000 1.169 74 A CA 1.635 53.739 52.037 0.112 0.000 0.635 74 A CB -1.134 17.906 19.000 0.068 0.000 0.810 74 A HN 0.739 nan 8.150 nan 0.000 0.446 75 H N -1.604 117.494 119.070 0.046 0.000 2.426 75 H HA -0.138 4.418 4.556 0.000 0.000 0.298 75 H C 0.855 176.035 175.328 -0.245 0.000 1.107 75 H CA 1.953 57.932 56.048 -0.115 0.000 1.298 75 H CB -0.241 29.403 29.762 -0.197 0.000 1.377 75 H HN 0.501 nan 8.280 nan 0.000 0.519 76 F N 0.365 120.332 119.950 0.027 0.000 2.660 76 F HA 0.263 4.790 4.527 0.000 0.000 0.302 76 F C 0.402 176.185 175.800 -0.028 0.000 1.103 76 F CA -0.028 57.968 58.000 -0.006 0.000 1.340 76 F CB 0.331 39.358 39.000 0.045 0.000 1.048 76 F HN 0.106 nan 8.300 nan 0.000 0.551 77 E N -0.071 120.180 120.200 0.084 0.000 2.263 77 E HA 0.425 4.775 4.350 0.000 0.000 0.264 77 E C -0.161 176.429 176.600 -0.016 0.000 0.923 77 E CA -1.058 55.370 56.400 0.046 0.000 0.802 77 E CB 1.635 31.365 29.700 0.049 0.000 1.228 77 E HN 0.019 nan 8.360 nan 0.000 0.417 78 R N 0.723 121.217 120.500 -0.011 0.000 2.438 78 R HA 0.192 4.532 4.340 0.000 0.000 0.287 78 R C -0.489 175.796 176.300 -0.025 0.000 1.077 78 R CA -0.149 55.934 56.100 -0.028 0.000 1.034 78 R CB 0.682 30.972 30.300 -0.017 0.000 0.993 78 R HN 0.458 nan 8.270 nan 0.000 0.459 79 S N 0.755 116.433 115.700 -0.036 0.000 2.505 79 S HA 0.086 4.557 4.470 0.000 0.000 0.280 79 S C 0.774 175.362 174.600 -0.021 0.000 1.197 79 S CA -0.751 57.434 58.200 -0.025 0.000 1.138 79 S CB 1.672 64.855 63.200 -0.029 0.000 1.010 79 S HN 0.559 nan 8.310 nan 0.000 0.480 80 S N 2.020 117.712 115.700 -0.014 0.000 2.399 80 S HA -0.140 4.330 4.470 0.000 0.000 0.231 80 S C 1.768 176.362 174.600 -0.010 0.000 1.022 80 S CA 1.371 59.564 58.200 -0.011 0.000 0.983 80 S CB -0.241 62.955 63.200 -0.007 0.000 0.803 80 S HN 0.841 nan 8.310 nan 0.000 0.480 81 E N 0.097 120.292 120.200 -0.009 0.000 2.023 81 E HA -0.192 4.158 4.350 0.000 0.000 0.196 81 E C 2.006 178.601 176.600 -0.009 0.000 1.003 81 E CA 1.502 57.897 56.400 -0.007 0.000 0.809 81 E CB -0.231 29.466 29.700 -0.006 0.000 0.755 81 E HN 0.353 nan 8.360 nan 0.000 0.449 82 L N 1.452 122.668 121.223 -0.012 0.000 2.046 82 L HA -0.182 4.158 4.340 0.000 0.000 0.208 82 L C 1.850 178.711 176.870 -0.015 0.000 1.077 82 L CA 1.786 56.617 54.840 -0.014 0.000 0.747 82 L CB -0.269 41.778 42.059 -0.020 0.000 0.896 82 L HN 0.132 nan 8.230 nan 0.000 0.432 83 E N -0.642 119.547 120.200 -0.018 0.000 2.077 83 E HA -0.293 4.057 4.350 0.000 0.000 0.193 83 E C 1.967 178.561 176.600 -0.011 0.000 0.989 83 E CA 1.374 57.764 56.400 -0.016 0.000 0.800 83 E CB -0.165 29.525 29.700 -0.018 0.000 0.746 83 E HN 0.667 nan 8.360 nan 0.000 0.452 84 E N 0.870 121.064 120.200 -0.009 0.000 2.017 84 E HA -0.173 4.177 4.350 0.000 0.000 0.193 84 E C 2.056 178.653 176.600 -0.005 0.000 0.997 84 E CA 1.985 58.381 56.400 -0.006 0.000 0.804 84 E CB -0.012 29.685 29.700 -0.005 0.000 0.757 84 E HN 0.045 nan 8.360 nan 0.000 0.448 85 T N 1.371 115.922 114.554 -0.005 0.000 2.653 85 T HA -0.213 4.137 4.350 0.000 0.000 0.268 85 T C 1.827 176.525 174.700 -0.003 0.000 1.035 85 T CA 1.677 63.774 62.100 -0.004 0.000 1.154 85 T CB -0.334 68.532 68.868 -0.004 0.000 0.862 85 T HN 0.167 nan 8.240 nan 0.000 0.441 86 L N 0.059 121.279 121.223 -0.005 0.000 2.191 86 L HA -0.076 4.264 4.340 0.000 0.000 0.212 86 L C 2.717 179.585 176.870 -0.003 0.000 1.103 86 L CA 0.682 55.519 54.840 -0.004 0.000 0.769 86 L CB -0.541 41.515 42.059 -0.006 0.000 0.908 86 L HN 0.265 nan 8.230 nan 0.000 0.438 87 M N -0.128 119.470 119.600 -0.004 0.000 2.067 87 M HA -0.177 4.303 4.480 0.000 0.000 0.260 87 M C 1.818 178.117 176.300 -0.001 0.000 1.069 87 M CA 1.673 56.972 55.300 -0.003 0.000 1.117 87 M CB -0.970 31.628 32.600 -0.003 0.000 1.334 87 M HN 0.293 nan 8.290 nan 0.000 0.407 88 E N -0.320 119.879 120.200 -0.001 0.000 2.461 88 E HA -0.048 4.302 4.350 0.000 0.000 0.196 88 E C 1.336 177.936 176.600 0.000 0.000 1.129 88 E CA 0.146 56.546 56.400 -0.001 0.000 0.902 88 E CB -0.013 29.687 29.700 -0.001 0.000 0.963 88 E HN 0.373 nan 8.360 nan 0.000 0.503 89 R N -0.711 119.789 120.500 0.001 0.000 2.487 89 R HA 0.121 4.461 4.340 0.000 0.000 0.272 89 R C 1.024 177.325 176.300 0.002 0.000 0.928 89 R CA 0.651 56.752 56.100 0.002 0.000 1.077 89 R CB 1.471 31.772 30.300 0.002 0.000 1.265 89 R HN 0.337 nan 8.270 nan 0.000 0.537 90 G N 1.531 110.332 108.800 0.002 0.000 2.213 90 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 90 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 90 G C 0.196 175.097 174.900 0.002 0.000 0.992 90 G CA -0.131 44.970 45.100 0.002 0.000 0.632 90 G HN 0.154 nan 8.290 nan 0.000 0.511 91 K N 1.516 121.917 120.400 0.002 0.000 2.423 91 K HA 0.543 4.863 4.320 0.000 0.000 0.234 91 K C 1.346 177.946 176.600 0.001 0.000 1.051 91 K CA 0.271 56.560 56.287 0.003 0.000 1.021 91 K CB 0.491 32.995 32.500 0.006 0.000 1.474 91 K HN 0.120 nan 8.250 nan 0.000 0.474 92 T N 0.534 115.088 114.554 -0.000 0.000 2.915 92 T HA -0.110 4.240 4.350 0.000 0.000 0.269 92 T C 0.915 175.614 174.700 -0.002 0.000 1.071 92 T CA 1.052 63.151 62.100 -0.002 0.000 1.132 92 T CB -0.069 68.798 68.868 -0.002 0.000 0.878 92 T HN 0.451 nan 8.240 nan 0.000 0.479 93 D N 1.395 121.796 120.400 0.001 0.000 2.158 93 D HA -0.096 4.544 4.640 0.000 0.000 0.197 93 D C 2.249 178.552 176.300 0.004 0.000 0.995 93 D CA 1.174 55.176 54.000 0.003 0.000 0.846 93 D CB -0.134 40.670 40.800 0.007 0.000 0.941 93 D HN 0.367 nan 8.370 nan 0.000 0.456 94 Q N -0.620 119.182 119.800 0.003 0.000 2.212 94 Q HA 0.054 4.394 4.340 0.000 0.000 0.199 94 Q C 2.156 178.150 176.000 -0.010 0.000 0.950 94 Q CA 0.121 55.924 55.803 0.001 0.000 0.863 94 Q CB 0.194 28.934 28.738 0.004 0.000 0.944 94 Q HN 0.087 nan 8.270 nan 0.000 0.465 95 V N 1.278 121.185 119.914 -0.011 0.000 2.469 95 V HA -0.251 3.869 4.120 0.000 0.000 0.251 95 V C 2.250 178.330 176.094 -0.023 0.000 1.064 95 V CA 1.823 64.112 62.300 -0.019 0.000 1.066 95 V CB -0.351 31.464 31.823 -0.014 0.000 0.667 95 V HN 0.420 nan 8.190 nan 0.000 0.461 96 E N 0.164 120.355 120.200 -0.016 0.000 2.072 96 E HA -0.134 4.216 4.350 0.000 0.000 0.190 96 E C 2.181 178.768 176.600 -0.022 0.000 0.982 96 E CA 1.176 57.566 56.400 -0.016 0.000 0.803 96 E CB -0.083 29.613 29.700 -0.006 0.000 0.755 96 E HN 0.598 nan 8.360 nan 0.000 0.453 97 I N 1.800 122.360 120.570 -0.017 0.000 2.286 97 I HA -0.255 3.915 4.170 0.000 0.000 0.248 97 I C 2.523 178.609 176.117 -0.052 0.000 1.115 97 I CA 1.032 62.322 61.300 -0.017 0.000 1.392 97 I CB -0.429 37.572 38.000 0.002 0.000 1.065 97 I HN 0.173 nan 8.210 nan 0.000 0.418 98 I N -1.822 118.708 120.570 -0.067 0.000 3.564 98 I HA -0.011 4.159 4.170 0.000 0.000 0.294 98 I C 1.995 178.022 176.117 -0.149 0.000 1.289 98 I CA 0.790 62.017 61.300 -0.122 0.000 1.325 98 I CB -0.226 37.713 38.000 -0.102 0.000 1.039 98 I HN 0.094 nan 8.210 nan 0.000 0.474 99 R N 0.477 120.916 120.500 -0.102 0.000 2.344 99 R HA 0.214 4.554 4.340 0.000 0.000 0.209 99 R C 2.076 178.329 176.300 -0.077 0.000 0.886 99 R CA -0.200 55.848 56.100 -0.087 0.000 1.040 99 R CB -0.005 30.267 30.300 -0.047 0.000 1.114 99 R HN 0.319 nan 8.270 nan 0.000 0.547 100 R N 1.488 121.946 120.500 -0.071 0.000 2.115 100 R HA -0.202 4.138 4.340 0.000 0.000 0.239 100 R C 2.019 178.296 176.300 -0.039 0.000 1.133 100 R CA 2.179 58.255 56.100 -0.039 0.000 0.935 100 R CB -0.283 30.006 30.300 -0.019 0.000 0.853 100 R HN 0.179 nan 8.270 nan 0.000 0.433 101 A N 0.477 123.227 122.820 -0.117 0.000 1.883 101 A HA -0.149 4.171 4.320 0.000 0.000 0.217 101 A C 2.381 179.978 177.584 0.023 0.000 1.186 101 A CA 2.003 53.961 52.037 -0.132 0.000 0.624 101 A CB -0.891 17.806 19.000 -0.506 0.000 0.822 101 A HN 0.591 nan 8.150 nan 0.000 0.444 102 A N -0.206 122.583 122.820 -0.050 0.000 1.940 102 A HA -0.194 4.126 4.320 0.000 0.000 0.219 102 A C 1.711 179.350 177.584 0.093 0.000 1.176 102 A CA 2.090 54.178 52.037 0.084 0.000 0.631 102 A CB -0.606 18.394 19.000 0.001 0.000 0.814 102 A HN 0.472 nan 8.150 nan 0.000 0.446 103 D N -0.431 119.996 120.400 0.044 0.000 2.234 103 D HA 0.011 4.651 4.640 0.000 0.000 0.205 103 D C 1.837 178.173 176.300 0.060 0.000 0.962 103 D CA 0.440 54.465 54.000 0.042 0.000 0.855 103 D CB -0.211 40.600 40.800 0.018 0.000 0.951 103 D HN 0.426 nan 8.370 nan 0.000 0.500 104 L N -0.266 121.006 121.223 0.082 0.000 2.046 104 L HA -0.000 4.340 4.340 0.000 0.000 0.208 104 L C 1.084 178.010 176.870 0.094 0.000 1.077 104 L CA 0.908 55.803 54.840 0.091 0.000 0.747 104 L CB 0.149 42.278 42.059 0.118 0.000 0.896 104 L HN 0.062 nan 8.230 nan 0.000 0.432 105 I N -2.265 118.378 120.570 0.122 0.000 3.021 105 I HA 0.155 4.325 4.170 0.000 0.000 0.305 105 I C -1.094 175.069 176.117 0.075 0.000 1.434 105 I CA -0.832 60.519 61.300 0.085 0.000 0.969 105 I CB 2.021 40.069 38.000 0.080 0.000 1.328 105 I HN -0.246 nan 8.210 nan 0.000 0.486 106 K N 3.761 124.176 120.400 0.025 0.000 2.248 106 K HA 0.658 4.978 4.320 0.000 0.000 0.281 106 K C -0.727 175.835 176.600 -0.063 0.000 1.054 106 K CA -0.347 55.941 56.287 0.003 0.000 0.903 106 K CB 1.260 33.761 32.500 0.002 0.000 1.077 106 K HN 0.598 nan 8.250 nan 0.000 0.474 107 A N 3.788 126.549 122.820 -0.098 0.000 2.301 107 A HA 0.414 4.734 4.320 0.000 0.000 0.298 107 A C -0.737 176.778 177.584 -0.115 0.000 1.185 107 A CA -0.616 51.290 52.037 -0.217 0.000 0.830 107 A CB 0.932 19.696 19.000 -0.395 0.000 1.112 107 A HN 0.478 nan 8.150 nan 0.000 0.508 108 V N 5.965 125.810 119.914 -0.115 0.000 2.376 108 V HA 0.374 4.494 4.120 0.000 0.000 0.287 108 V C -2.287 173.764 176.094 -0.072 0.000 1.015 108 V CA -1.489 60.769 62.300 -0.070 0.000 0.834 108 V CB 1.686 33.476 31.823 -0.055 0.000 1.001 108 V HN 0.849 nan 8.190 nan 0.000 0.428 109 P HA 0.305 nan 4.420 nan 0.000 0.280 109 P C -0.904 176.376 177.300 -0.034 0.000 1.244 109 P CA -0.147 62.929 63.100 -0.040 0.000 0.784 109 P CB 1.631 33.319 31.700 -0.018 0.000 0.913 110 V N 3.571 123.466 119.914 -0.031 0.000 2.447 110 V HA 0.217 4.337 4.120 0.000 0.000 0.292 110 V C 0.265 176.349 176.094 -0.017 0.000 1.021 110 V CA -0.377 61.905 62.300 -0.030 0.000 0.850 110 V CB 1.666 33.465 31.823 -0.039 0.000 1.005 110 V HN 0.490 nan 8.190 nan 0.000 0.426 111 T N 4.634 119.182 114.554 -0.010 0.000 2.869 111 T HA 0.291 4.641 4.350 0.000 0.000 0.295 111 T C -0.111 174.598 174.700 0.016 0.000 0.987 111 T CA -0.030 62.072 62.100 0.003 0.000 1.109 111 T CB 0.955 69.826 68.868 0.005 0.000 0.932 111 T HN 0.712 nan 8.240 nan 0.000 0.518 112 Q N 2.801 122.621 119.800 0.033 0.000 2.454 112 Q HA 0.139 4.479 4.340 0.000 0.000 0.255 112 Q C -0.004 176.029 176.000 0.054 0.000 1.034 112 Q CA -0.621 55.224 55.803 0.069 0.000 0.736 112 Q CB 0.668 29.461 28.738 0.093 0.000 1.210 112 Q HN 0.597 nan 8.270 nan 0.000 0.500 113 D N 2.089 122.519 120.400 0.050 0.000 2.126 113 D HA -0.140 4.500 4.640 0.000 0.000 0.190 113 D C -0.118 176.191 176.300 0.014 0.000 1.001 113 D CA 1.612 55.628 54.000 0.027 0.000 0.841 113 D CB 0.470 41.284 40.800 0.024 0.000 0.949 113 D HN 0.337 nan 8.370 nan 0.000 0.446 114 K N 0.061 120.465 120.400 0.007 0.000 2.316 114 K HA 0.321 4.641 4.320 0.000 0.000 0.251 114 K C -2.563 174.021 176.600 -0.027 0.000 0.934 114 K CA -1.964 54.311 56.287 -0.021 0.000 0.802 114 K CB 2.214 34.685 32.500 -0.047 0.000 1.171 114 K HN -0.126 nan 8.250 nan 0.000 0.426 115 P HA 0.199 nan 4.420 nan 0.000 0.237 115 P C 0.468 177.742 177.300 -0.044 0.000 1.788 115 P CA -0.117 62.978 63.100 -0.009 0.000 1.061 115 P CB -0.122 31.579 31.700 0.002 0.000 1.967 116 L N 0.251 121.407 121.223 -0.111 0.000 2.376 116 L HA 0.203 4.543 4.340 0.000 0.000 0.219 116 L C 1.239 178.065 176.870 -0.073 0.000 1.133 116 L CA 0.770 55.494 54.840 -0.194 0.000 0.816 116 L CB -0.516 41.205 42.059 -0.564 0.000 0.933 116 L HN 0.424 nan 8.230 nan 0.000 0.449 117 G N -1.286 107.521 108.800 0.012 0.000 2.337 117 G HA2 0.032 3.992 3.960 0.000 0.000 0.310 117 G HA3 0.032 3.992 3.960 0.000 0.000 0.310 117 G C -0.464 174.481 174.900 0.075 0.000 1.534 117 G CA -0.378 44.748 45.100 0.044 0.000 0.982 117 G HN -0.188 nan 8.290 nan 0.000 0.672 118 L N 1.410 122.660 121.223 0.046 0.000 2.056 118 L HA 0.239 4.579 4.340 0.000 0.000 0.207 118 L C 2.537 179.415 176.870 0.013 0.000 1.078 118 L CA 3.554 58.411 54.840 0.028 0.000 0.749 118 L CB -0.847 41.222 42.059 0.017 0.000 0.901 118 L HN 1.040 nan 8.230 nan 0.000 0.433 119 G N -1.457 107.356 108.800 0.021 0.000 2.421 119 G HA2 -0.328 3.632 3.960 0.000 0.000 0.216 119 G HA3 -0.328 3.632 3.960 0.000 0.000 0.216 119 G C 1.700 176.633 174.900 0.054 0.000 1.171 119 G CA 0.832 45.939 45.100 0.012 0.000 0.775 119 G HN 0.645 nan 8.290 nan 0.000 0.543 120 H N 1.347 120.418 119.070 0.001 0.000 2.422 120 H HA -0.001 4.555 4.556 0.000 0.000 0.298 120 H C 2.656 177.992 175.328 0.013 0.000 1.098 120 H CA 1.506 57.561 56.048 0.011 0.000 1.315 120 H CB -0.110 29.655 29.762 0.005 0.000 1.382 120 H HN 0.302 nan 8.280 nan 0.000 0.523 121 A N 0.495 123.358 122.820 0.072 0.000 1.873 121 A HA -0.084 4.236 4.320 0.000 0.000 0.215 121 A C 2.881 180.450 177.584 -0.024 0.000 1.186 121 A CA 1.461 53.512 52.037 0.023 0.000 0.616 121 A CB -0.897 18.134 19.000 0.051 0.000 0.823 121 A HN 0.294 nan 8.150 nan 0.000 0.442 122 V N 0.065 119.973 119.914 -0.010 0.000 2.343 122 V HA -0.188 3.932 4.120 0.000 0.000 0.247 122 V C 2.801 178.966 176.094 0.118 0.000 1.051 122 V CA 1.925 64.238 62.300 0.022 0.000 1.036 122 V CB -1.418 30.377 31.823 -0.046 0.000 0.654 122 V HN 0.624 nan 8.190 nan 0.000 0.451 123 G N -0.183 108.655 108.800 0.064 0.000 2.450 123 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 123 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 123 G C 1.528 176.360 174.900 -0.113 0.000 1.130 123 G CA 0.805 45.955 45.100 0.085 0.000 0.760 123 G HN 0.509 nan 8.290 nan 0.000 0.557 124 L N 0.464 121.588 121.223 -0.165 0.000 2.265 124 L HA 0.012 4.352 4.340 0.000 0.000 0.215 124 L C 3.081 179.863 176.870 -0.146 0.000 1.117 124 L CA 0.773 55.507 54.840 -0.177 0.000 0.782 124 L CB -0.159 41.807 42.059 -0.154 0.000 0.914 124 L HN 0.290 nan 8.230 nan 0.000 0.441 125 A N -0.668 122.091 122.820 -0.101 0.000 2.208 125 A HA -0.111 4.209 4.320 0.000 0.000 0.209 125 A C 2.144 179.595 177.584 -0.221 0.000 1.161 125 A CA 0.562 52.544 52.037 -0.092 0.000 0.782 125 A CB -0.274 18.733 19.000 0.011 0.000 0.816 125 A HN 0.436 nan 8.150 nan 0.000 0.477 126 E N 1.087 120.960 120.200 -0.545 0.000 2.065 126 E HA -0.258 4.092 4.350 0.000 0.000 0.201 126 E C 2.021 178.350 176.600 -0.452 0.000 1.016 126 E CA 2.106 57.925 56.400 -0.968 0.000 0.818 126 E CB -0.137 28.775 29.700 -1.313 0.000 0.749 126 E HN 0.695 nan 8.360 nan 0.000 0.453 127 S N -0.358 115.159 115.700 -0.304 0.000 2.442 127 S HA -0.105 4.365 4.470 0.000 0.000 0.236 127 S C 1.898 176.421 174.600 -0.129 0.000 1.007 127 S CA 1.084 59.173 58.200 -0.184 0.000 0.965 127 S CB 0.040 63.156 63.200 -0.140 0.000 0.773 127 S HN 0.170 nan 8.310 nan 0.000 0.504 128 V N 1.356 121.195 119.914 -0.124 0.000 3.235 128 V HA 0.217 4.337 4.120 0.000 0.000 0.259 128 V C 0.827 176.892 176.094 -0.048 0.000 1.133 128 V CA 0.467 62.722 62.300 -0.075 0.000 1.128 128 V CB -0.799 30.985 31.823 -0.065 0.000 0.757 128 V HN 0.432 nan 8.190 nan 0.000 0.469 129 L N -0.228 120.967 121.223 -0.046 0.000 2.399 129 L HA 0.425 4.765 4.340 0.000 0.000 0.266 129 L C -0.024 176.839 176.870 -0.012 0.000 1.114 129 L CA -0.714 54.121 54.840 -0.007 0.000 0.804 129 L CB 0.136 42.218 42.059 0.039 0.000 1.146 129 L HN -0.000 nan 8.230 nan 0.000 0.451 130 D N 0.660 121.061 120.400 0.001 0.000 2.399 130 D HA -0.012 4.628 4.640 0.000 0.000 0.241 130 D C 0.660 176.963 176.300 0.005 0.000 1.133 130 D CA -0.069 53.931 54.000 -0.000 0.000 0.890 130 D CB 0.791 41.595 40.800 0.006 0.000 1.201 130 D HN 0.453 nan 8.370 nan 0.000 0.432 131 D N 0.502 120.901 120.400 -0.000 0.000 2.263 131 D HA -0.170 4.470 4.640 0.000 0.000 0.208 131 D C 1.224 177.532 176.300 0.014 0.000 0.971 131 D CA 0.836 54.839 54.000 0.005 0.000 0.867 131 D CB -0.050 40.749 40.800 -0.001 0.000 0.929 131 D HN 0.541 nan 8.370 nan 0.000 0.492 132 D N 0.485 120.892 120.400 0.012 0.000 2.363 132 D HA -0.091 4.549 4.640 0.000 0.000 0.226 132 D C -0.058 176.255 176.300 0.020 0.000 1.020 132 D CA 0.179 54.188 54.000 0.015 0.000 0.892 132 D CB -0.013 40.793 40.800 0.010 0.000 0.900 132 D HN 0.063 nan 8.370 nan 0.000 0.531 133 E N 0.389 120.606 120.200 0.027 0.000 2.200 133 E HA 0.089 4.440 4.350 0.000 0.000 0.283 133 E C -0.003 176.622 176.600 0.041 0.000 1.015 133 E CA -0.316 56.104 56.400 0.035 0.000 0.819 133 E CB 1.449 31.175 29.700 0.042 0.000 1.081 133 E HN 0.264 nan 8.360 nan 0.000 0.397 134 D N 1.456 121.876 120.400 0.033 0.000 2.346 134 D HA 0.013 4.654 4.640 0.000 0.000 0.206 134 D C 0.153 176.468 176.300 0.024 0.000 1.001 134 D CA 0.546 54.564 54.000 0.030 0.000 0.871 134 D CB 0.945 41.759 40.800 0.023 0.000 0.943 134 D HN 0.107 nan 8.370 nan 0.000 0.518 135 V N 0.676 120.605 119.914 0.025 0.000 3.040 135 V HA 0.307 4.427 4.120 0.000 0.000 0.312 135 V C -1.097 175.006 176.094 0.015 0.000 1.115 135 V CA -0.695 61.610 62.300 0.010 0.000 0.998 135 V CB 2.731 34.563 31.823 0.016 0.000 1.042 135 V HN -0.272 nan 8.190 nan 0.000 0.433 136 V N 5.054 124.953 119.914 -0.026 0.000 2.311 136 V HA 0.670 4.790 4.120 0.000 0.000 0.275 136 V C 0.455 176.548 176.094 -0.001 0.000 1.022 136 V CA -0.319 61.966 62.300 -0.025 0.000 0.830 136 V CB 0.973 32.690 31.823 -0.175 0.000 1.012 136 V HN 1.015 nan 8.190 nan 0.000 0.452 137 A N 5.362 128.202 122.820 0.033 0.000 2.309 137 A HA 0.734 5.055 4.320 0.000 0.000 0.290 137 A C -0.375 177.247 177.584 0.064 0.000 1.206 137 A CA -0.310 51.761 52.037 0.057 0.000 0.850 137 A CB 0.685 19.716 19.000 0.052 0.000 1.118 137 A HN 0.658 nan 8.150 nan 0.000 0.523 138 V N 4.269 124.251 119.914 0.113 0.000 2.487 138 V HA 0.501 4.621 4.120 0.000 0.000 0.298 138 V C -0.131 176.105 176.094 0.236 0.000 1.028 138 V CA -0.142 62.228 62.300 0.117 0.000 0.860 138 V CB 1.372 33.170 31.823 -0.041 0.000 0.991 138 V HN 0.950 nan 8.190 nan 0.000 0.427 139 M N 5.810 125.504 119.600 0.156 0.000 2.151 139 M HA 0.524 5.004 4.480 0.000 0.000 0.290 139 M C -1.043 175.337 176.300 0.132 0.000 0.965 139 M CA -0.356 55.032 55.300 0.145 0.000 0.930 139 M CB 1.978 34.632 32.600 0.089 0.000 1.560 139 M HN 0.388 nan 8.290 nan 0.000 0.438 140 L N 5.383 126.703 121.223 0.161 0.000 2.360 140 L HA 0.251 4.591 4.340 0.000 0.000 0.276 140 L C -1.265 175.663 176.870 0.098 0.000 1.121 140 L CA -1.423 53.498 54.840 0.135 0.000 0.845 140 L CB 0.339 42.501 42.059 0.172 0.000 1.143 140 L HN 0.436 nan 8.230 nan 0.000 0.452 141 P HA -0.089 nan 4.420 nan 0.000 0.237 141 P C 0.254 177.590 177.300 0.061 0.000 1.178 141 P CA 0.634 63.773 63.100 0.064 0.000 0.766 141 P CB 0.129 31.860 31.700 0.053 0.000 0.876 142 D N -1.308 119.141 120.400 0.081 0.000 2.525 142 D HA 0.135 4.775 4.640 0.000 0.000 0.229 142 D C -0.497 175.879 176.300 0.127 0.000 1.202 142 D CA -0.308 53.752 54.000 0.100 0.000 0.828 142 D CB -0.329 40.541 40.800 0.117 0.000 1.008 142 D HN -0.071 nan 8.370 nan 0.000 0.493 143 D N 0.568 121.033 120.400 0.109 0.000 2.855 143 D HA 0.326 4.966 4.640 0.000 0.000 0.241 143 D C -0.980 175.371 176.300 0.086 0.000 1.277 143 D CA -0.443 53.619 54.000 0.103 0.000 0.918 143 D CB 1.710 42.555 40.800 0.076 0.000 1.462 143 D HN 0.044 nan 8.370 nan 0.000 0.559 144 L N 2.300 123.593 121.223 0.117 0.000 2.322 144 L HA 0.631 4.971 4.340 0.000 0.000 0.281 144 L C -0.301 176.600 176.870 0.051 0.000 1.014 144 L CA -1.128 53.783 54.840 0.117 0.000 0.815 144 L CB 2.105 44.296 42.059 0.220 0.000 1.247 144 L HN 0.044 nan 8.230 nan 0.000 0.421 145 V N 5.002 124.898 119.914 -0.030 0.000 2.326 145 V HA 0.475 4.595 4.120 0.000 0.000 0.281 145 V C -0.100 175.912 176.094 -0.137 0.000 1.015 145 V CA -0.305 61.869 62.300 -0.210 0.000 0.823 145 V CB 1.493 33.097 31.823 -0.366 0.000 1.009 145 V HN 0.528 nan 8.190 nan 0.000 0.436 146 L N 7.253 128.459 121.223 -0.028 0.000 2.342 146 L HA 0.651 4.991 4.340 0.000 0.000 0.271 146 L C -2.180 174.831 176.870 0.234 0.000 1.008 146 L CA -1.924 52.977 54.840 0.103 0.000 0.818 146 L CB 2.639 44.770 42.059 0.121 0.000 1.296 146 L HN 0.370 nan 8.230 nan 0.000 0.427 147 P HA 0.075 nan 4.420 nan 0.000 0.274 147 P C -0.580 176.771 177.300 0.085 0.000 1.260 147 P CA -0.382 62.777 63.100 0.099 0.000 0.793 147 P CB 0.220 31.964 31.700 0.073 0.000 1.048 148 T N -4.192 110.403 114.554 0.068 0.000 2.910 148 T HA 0.521 4.871 4.350 0.000 0.000 0.293 148 T C 0.980 175.705 174.700 0.042 0.000 1.015 148 T CA 0.271 62.399 62.100 0.047 0.000 1.094 148 T CB 0.416 69.318 68.868 0.056 0.000 0.968 148 T HN 0.790 nan 8.240 nan 0.000 0.521 149 G N 0.719 109.535 108.800 0.027 0.000 2.559 149 G HA2 -0.161 3.799 3.960 0.000 0.000 0.202 149 G HA3 -0.161 3.799 3.960 0.000 0.000 0.202 149 G C 0.645 175.559 174.900 0.023 0.000 0.992 149 G CA -0.067 45.050 45.100 0.029 0.000 0.764 149 G HN 0.796 nan 8.290 nan 0.000 0.525 150 V N 1.967 121.884 119.914 0.004 0.000 2.720 150 V HA -0.170 3.950 4.120 0.000 0.000 0.256 150 V C 2.899 178.993 176.094 0.000 0.000 1.082 150 V CA 2.123 64.423 62.300 0.000 0.000 1.101 150 V CB -0.507 31.280 31.823 -0.060 0.000 0.693 150 V HN 0.453 nan 8.190 nan 0.000 0.479 151 M N 0.381 119.982 119.600 0.001 0.000 2.229 151 M HA -0.132 4.348 4.480 0.000 0.000 0.264 151 M C 2.326 178.636 176.300 0.017 0.000 1.063 151 M CA 1.643 56.950 55.300 0.011 0.000 1.114 151 M CB -0.868 31.743 32.600 0.018 0.000 1.387 151 M HN 0.677 nan 8.290 nan 0.000 0.420 152 E N 0.465 120.675 120.200 0.018 0.000 2.072 152 E HA -0.179 4.171 4.350 0.000 0.000 0.191 152 E C 1.979 178.589 176.600 0.016 0.000 0.985 152 E CA 0.904 57.315 56.400 0.018 0.000 0.801 152 E CB -0.463 29.248 29.700 0.018 0.000 0.750 152 E HN 0.516 nan 8.360 nan 0.000 0.452 153 R N 0.534 121.045 120.500 0.018 0.000 2.073 153 R HA -0.013 4.327 4.340 0.000 0.000 0.234 153 R C 2.482 178.792 176.300 0.016 0.000 1.134 153 R CA 1.838 57.949 56.100 0.018 0.000 0.952 153 R CB -0.424 29.892 30.300 0.025 0.000 0.850 153 R HN 0.196 nan 8.270 nan 0.000 0.433 154 M N 0.482 120.091 119.600 0.015 0.000 2.159 154 M HA -0.129 4.351 4.480 0.000 0.000 0.263 154 M C 2.489 178.804 176.300 0.025 0.000 1.063 154 M CA 1.752 57.062 55.300 0.016 0.000 1.110 154 M CB -0.251 32.355 32.600 0.010 0.000 1.374 154 M HN 0.283 nan 8.290 nan 0.000 0.411 155 A N -0.343 122.490 122.820 0.022 0.000 1.968 155 A HA -0.178 4.143 4.320 0.000 0.000 0.217 155 A C 1.966 179.559 177.584 0.016 0.000 1.169 155 A CA 1.336 53.386 52.037 0.022 0.000 0.638 155 A CB -0.548 18.464 19.000 0.019 0.000 0.812 155 A HN 0.518 nan 8.150 nan 0.000 0.446 156 Q N -0.471 119.335 119.800 0.010 0.000 2.061 156 Q HA -0.137 4.204 4.340 0.000 0.000 0.204 156 Q C 2.079 178.076 176.000 -0.005 0.000 0.984 156 Q CA 1.870 57.671 55.803 -0.003 0.000 0.846 156 Q CB -0.344 28.391 28.738 -0.005 0.000 0.902 156 Q HN 0.481 nan 8.270 nan 0.000 0.421 157 V N 0.571 120.498 119.914 0.021 0.000 2.490 157 V HA -0.252 3.868 4.120 0.000 0.000 0.250 157 V C 2.197 178.349 176.094 0.097 0.000 1.061 157 V CA 1.750 64.089 62.300 0.065 0.000 1.064 157 V CB -0.500 31.364 31.823 0.069 0.000 0.670 157 V HN 0.285 nan 8.190 nan 0.000 0.461 158 R N -0.200 120.340 120.500 0.068 0.000 2.115 158 R HA -0.040 4.300 4.340 0.000 0.000 0.226 158 R C 2.324 178.654 176.300 0.049 0.000 1.100 158 R CA 1.212 57.359 56.100 0.080 0.000 0.980 158 R CB -0.289 30.049 30.300 0.062 0.000 0.875 158 R HN 0.510 nan 8.270 nan 0.000 0.445 159 A N 0.743 123.570 122.820 0.011 0.000 1.930 159 A HA -0.200 4.120 4.320 0.000 0.000 0.217 159 A C 1.936 179.483 177.584 -0.062 0.000 1.175 159 A CA 1.543 53.569 52.037 -0.017 0.000 0.627 159 A CB -0.378 18.606 19.000 -0.026 0.000 0.815 159 A HN 0.508 nan 8.150 nan 0.000 0.443 160 E N -1.816 118.314 120.200 -0.118 0.000 2.112 160 E HA -0.060 4.290 4.350 0.000 0.000 0.190 160 E C 1.075 177.429 176.600 -0.410 0.000 0.979 160 E CA 0.931 57.144 56.400 -0.311 0.000 0.814 160 E CB -0.076 29.337 29.700 -0.477 0.000 0.762 160 E HN 0.644 nan 8.360 nan 0.000 0.460 161 F N -0.449 119.453 119.950 -0.081 0.000 2.728 161 F HA 0.324 4.851 4.527 0.000 0.000 0.314 161 F C 1.090 176.901 175.800 0.019 0.000 1.094 161 F CA 0.121 58.089 58.000 -0.053 0.000 1.217 161 F CB 1.385 40.280 39.000 -0.175 0.000 1.056 161 F HN 0.217 nan 8.300 nan 0.000 0.577 162 G N 0.837 109.746 108.800 0.183 0.000 2.645 162 G HA2 0.171 4.131 3.960 0.000 0.000 0.246 162 G HA3 0.171 4.131 3.960 0.000 0.000 0.246 162 G C 0.530 175.531 174.900 0.169 0.000 1.322 162 G CA -0.369 44.814 45.100 0.139 0.000 0.898 162 G HN 1.211 nan 8.290 nan 0.000 0.573 163 G N -1.923 106.957 108.800 0.134 0.000 2.601 163 G HA2 0.238 4.198 3.960 0.000 0.000 0.252 163 G HA3 0.238 4.198 3.960 0.000 0.000 0.252 163 G C 0.330 175.284 174.900 0.090 0.000 1.294 163 G CA 0.798 45.972 45.100 0.123 0.000 0.912 163 G HN 2.257 nan 8.290 nan 0.000 0.574 164 S N -1.350 114.400 115.700 0.083 0.000 2.608 164 S HA 0.744 5.214 4.470 0.000 0.000 0.291 164 S C -0.149 174.504 174.600 0.088 0.000 1.146 164 S CA -0.266 57.975 58.200 0.069 0.000 1.043 164 S CB 2.047 65.278 63.200 0.050 0.000 1.037 164 S HN 1.270 nan 8.310 nan 0.000 0.520 165 V N 2.541 122.503 119.914 0.081 0.000 2.686 165 V HA 0.540 4.660 4.120 0.000 0.000 0.306 165 V C -1.120 174.998 176.094 0.039 0.000 1.065 165 V CA -0.635 61.699 62.300 0.057 0.000 0.894 165 V CB 1.560 33.416 31.823 0.055 0.000 1.004 165 V HN 0.648 nan 8.190 nan 0.000 0.424 166 L N 3.221 124.431 121.223 -0.022 0.000 2.323 166 L HA 0.682 5.022 4.340 0.000 0.000 0.265 166 L C -0.278 176.517 176.870 -0.125 0.000 1.012 166 L CA -0.122 54.684 54.840 -0.057 0.000 0.820 166 L CB 1.891 44.010 42.059 0.099 0.000 1.334 166 L HN 0.813 nan 8.230 nan 0.000 0.427 167 C N 1.677 120.901 119.300 -0.126 0.000 2.350 167 C HA 0.927 5.387 4.460 0.000 0.000 0.348 167 C C 0.204 175.185 174.990 -0.015 0.000 1.260 167 C CA -0.305 58.658 59.018 -0.092 0.000 1.966 167 C CB -0.136 27.537 27.740 -0.111 0.000 2.380 167 C HN 0.895 nan 8.230 nan 0.000 0.535 168 A N 4.278 127.101 122.820 0.004 0.000 2.430 168 A HA 0.919 5.239 4.320 0.000 0.000 0.300 168 A C -0.751 176.869 177.584 0.060 0.000 1.124 168 A CA -0.192 51.910 52.037 0.108 0.000 0.766 168 A CB 1.548 20.604 19.000 0.093 0.000 1.328 168 A HN 1.908 nan 8.150 nan 0.000 0.424 169 V N -1.573 118.369 119.914 0.048 0.000 2.971 169 V HA 0.675 4.796 4.120 0.000 0.000 0.309 169 V C -0.449 175.656 176.094 0.018 0.000 1.130 169 V CA -0.777 61.537 62.300 0.023 0.000 0.964 169 V CB 1.432 33.254 31.823 -0.001 0.000 1.029 169 V HN 1.058 nan 8.190 nan 0.000 0.427 170 E N 1.497 121.706 120.200 0.016 0.000 2.354 170 E HA 0.608 4.958 4.350 0.000 0.000 0.269 170 E C -1.355 175.257 176.600 0.020 0.000 1.036 170 E CA -0.340 56.074 56.400 0.023 0.000 0.876 170 E CB 1.816 31.525 29.700 0.015 0.000 1.009 170 E HN 0.673 nan 8.360 nan 0.000 0.416 171 V N 2.810 122.747 119.914 0.039 0.000 3.001 171 V HA 0.254 4.374 4.120 0.000 0.000 0.314 171 V C -0.273 175.858 176.094 0.061 0.000 1.099 171 V CA -0.560 61.776 62.300 0.060 0.000 0.989 171 V CB 2.217 34.100 31.823 0.100 0.000 1.040 171 V HN 0.897 nan 8.190 nan 0.000 0.434 172 S N 1.730 117.469 115.700 0.066 0.000 2.592 172 S HA 0.175 4.646 4.470 0.000 0.000 0.271 172 S C 1.009 175.639 174.600 0.050 0.000 1.326 172 S CA 0.243 58.473 58.200 0.049 0.000 1.024 172 S CB 0.952 64.179 63.200 0.045 0.000 0.921 172 S HN 0.833 nan 8.310 nan 0.000 0.527 173 E N 1.813 122.033 120.200 0.034 0.000 2.187 173 E HA -0.239 4.112 4.350 0.000 0.000 0.199 173 E C 1.881 178.495 176.600 0.022 0.000 1.004 173 E CA 1.500 57.916 56.400 0.026 0.000 0.813 173 E CB -0.405 29.306 29.700 0.017 0.000 0.736 173 E HN 0.866 nan 8.360 nan 0.000 0.468 174 A N 0.240 123.073 122.820 0.022 0.000 2.208 174 A HA -0.066 4.254 4.320 0.000 0.000 0.209 174 A C 1.234 178.821 177.584 0.005 0.000 1.161 174 A CA 0.727 52.769 52.037 0.009 0.000 0.782 174 A CB 0.250 19.254 19.000 0.007 0.000 0.816 174 A HN 0.083 nan 8.150 nan 0.000 0.477 175 D N -1.368 119.056 120.400 0.040 0.000 2.407 175 D HA 0.100 4.740 4.640 0.000 0.000 0.208 175 D C 1.716 178.054 176.300 0.063 0.000 1.083 175 D CA 0.216 54.252 54.000 0.060 0.000 0.844 175 D CB 0.462 41.378 40.800 0.194 0.000 0.967 175 D HN 0.121 nan 8.370 nan 0.000 0.506 176 V N 0.335 120.291 119.914 0.070 0.000 2.407 176 V HA -0.190 3.930 4.120 0.000 0.000 0.248 176 V C 2.277 178.368 176.094 -0.005 0.000 1.055 176 V CA 1.564 63.909 62.300 0.075 0.000 1.049 176 V CB -0.232 31.621 31.823 0.051 0.000 0.662 176 V HN 0.144 nan 8.190 nan 0.000 0.455 177 S N -1.247 114.419 115.700 -0.058 0.000 2.507 177 S HA -0.099 4.371 4.470 0.000 0.000 0.235 177 S C 1.776 176.275 174.600 -0.167 0.000 0.988 177 S CA 0.918 59.065 58.200 -0.088 0.000 0.944 177 S CB -0.163 62.990 63.200 -0.077 0.000 0.762 177 S HN 0.575 nan 8.310 nan 0.000 0.526 178 K N -0.712 119.490 120.400 -0.331 0.000 2.361 178 K HA 0.166 4.486 4.320 0.000 0.000 0.194 178 K C -0.263 175.935 176.600 -0.670 0.000 1.032 178 K CA 0.380 56.303 56.287 -0.605 0.000 1.048 178 K CB 0.420 32.264 32.500 -1.094 0.000 0.842 178 K HN 0.394 nan 8.250 nan 0.000 0.526 179 Y N -0.623 119.660 120.300 -0.028 0.000 2.773 179 Y HA 0.444 4.994 4.550 0.000 0.000 0.323 179 Y C 0.708 176.559 175.900 -0.082 0.000 1.183 179 Y CA -1.651 56.422 58.100 -0.044 0.000 1.144 179 Y CB 1.038 39.471 38.460 -0.044 0.000 1.340 179 Y HN -0.185 nan 8.280 nan 0.000 0.531 180 G N 1.016 109.864 108.800 0.080 0.000 2.320 180 G HA2 0.539 4.499 3.960 0.000 0.000 0.300 180 G HA3 0.539 4.499 3.960 0.000 0.000 0.300 180 G C -1.275 173.453 174.900 -0.286 0.000 1.126 180 G CA -0.239 44.795 45.100 -0.109 0.000 0.896 180 G HN 0.341 nan 8.290 nan 0.000 0.436 181 I N 2.134 122.541 120.570 -0.271 0.000 2.354 181 I HA 0.330 4.500 4.170 0.000 0.000 0.292 181 I C -0.296 175.639 176.117 -0.303 0.000 0.989 181 I CA -0.478 60.666 61.300 -0.261 0.000 1.188 181 I CB 1.355 39.314 38.000 -0.068 0.000 1.342 181 I HN 0.341 nan 8.210 nan 0.000 0.457 182 F N 3.882 123.840 119.950 0.013 0.000 2.389 182 F HA 0.283 4.810 4.527 0.000 0.000 0.337 182 F C 0.855 176.651 175.800 -0.006 0.000 1.112 182 F CA -0.334 57.664 58.000 -0.002 0.000 1.192 182 F CB 0.649 39.640 39.000 -0.015 0.000 1.185 182 F HN 0.443 nan 8.300 nan 0.000 0.552 183 E N 4.009 124.325 120.200 0.193 0.000 2.063 183 E HA 0.252 4.603 4.350 0.000 0.000 0.265 183 E C -0.827 175.815 176.600 0.071 0.000 0.919 183 E CA -0.748 55.709 56.400 0.095 0.000 0.756 183 E CB 0.460 30.193 29.700 0.055 0.000 1.120 183 E HN 0.348 nan 8.360 nan 0.000 0.414 184 I N 3.996 124.596 120.570 0.049 0.000 2.618 184 I HA -0.036 4.134 4.170 0.000 0.000 0.284 184 I C 1.259 177.365 176.117 -0.017 0.000 1.146 184 I CA 0.729 62.031 61.300 0.003 0.000 1.425 184 I CB 0.732 38.731 38.000 -0.002 0.000 1.383 184 I HN 0.817 nan 8.210 nan 0.000 0.562 185 E N 4.719 124.890 120.200 -0.049 0.000 2.079 185 E HA 0.309 4.660 4.350 0.000 0.000 0.191 185 E C 0.148 176.721 176.600 -0.044 0.000 0.961 185 E CA 0.482 56.852 56.400 -0.051 0.000 0.823 185 E CB 0.703 30.354 29.700 -0.083 0.000 0.789 185 E HN 0.812 nan 8.360 nan 0.000 0.459 186 A N 0.686 123.472 122.820 -0.056 0.000 2.605 186 A HA 0.414 4.734 4.320 0.000 0.000 0.294 186 A C -1.597 175.968 177.584 -0.031 0.000 1.062 186 A CA -0.821 51.195 52.037 -0.034 0.000 0.682 186 A CB 1.236 20.220 19.000 -0.027 0.000 1.278 186 A HN 0.123 nan 8.150 nan 0.000 0.410 187 D N 0.203 120.597 120.400 -0.010 0.000 2.414 187 D HA 0.656 5.296 4.640 0.000 0.000 0.251 187 D C 0.319 176.632 176.300 0.022 0.000 1.252 187 D CA 0.742 54.742 54.000 0.000 0.000 0.999 187 D CB 0.636 41.438 40.800 0.003 0.000 1.093 187 D HN 0.457 nan 8.370 nan 0.000 0.515 188 T N -1.181 113.395 114.554 0.035 0.000 2.841 188 T HA 0.160 4.510 4.350 0.000 0.000 0.296 188 T C 0.724 175.463 174.700 0.066 0.000 1.166 188 T CA -0.820 61.324 62.100 0.074 0.000 1.007 188 T CB 1.834 70.755 68.868 0.088 0.000 1.253 188 T HN 0.429 nan 8.240 nan 0.000 0.511 189 K N 0.805 121.256 120.400 0.085 0.000 2.127 189 K HA -0.177 4.143 4.320 0.000 0.000 0.212 189 K C -0.019 176.602 176.600 0.035 0.000 1.050 189 K CA 1.839 58.158 56.287 0.052 0.000 0.929 189 K CB -0.073 32.455 32.500 0.047 0.000 0.715 189 K HN 0.575 nan 8.250 nan 0.000 0.457 190 D N 0.339 120.764 120.400 0.041 0.000 2.177 190 D HA -0.011 4.629 4.640 0.000 0.000 0.247 190 D C 0.708 177.019 176.300 0.018 0.000 1.063 190 D CA 0.249 54.264 54.000 0.024 0.000 0.867 190 D CB 1.928 42.744 40.800 0.025 0.000 1.168 190 D HN 0.301 nan 8.370 nan 0.000 0.445 191 S N 1.047 116.751 115.700 0.006 0.000 2.453 191 S HA -0.153 4.317 4.470 0.000 0.000 0.231 191 S C 0.916 175.512 174.600 -0.007 0.000 1.005 191 S CA 0.764 58.964 58.200 0.000 0.000 0.949 191 S CB 0.103 63.300 63.200 -0.004 0.000 0.774 191 S HN 0.277 nan 8.310 nan 0.000 0.510 192 D N 0.895 121.291 120.400 -0.007 0.000 2.328 192 D HA 0.267 4.907 4.640 0.000 0.000 0.226 192 D C -0.509 175.782 176.300 -0.015 0.000 1.066 192 D CA 0.173 54.165 54.000 -0.013 0.000 0.861 192 D CB 0.699 41.490 40.800 -0.015 0.000 0.912 192 D HN 0.267 nan 8.370 nan 0.000 0.521 193 V N 0.770 120.680 119.914 -0.006 0.000 2.531 193 V HA 0.405 4.525 4.120 0.000 0.000 0.301 193 V C -0.015 176.076 176.094 -0.005 0.000 1.034 193 V CA -0.772 61.525 62.300 -0.005 0.000 0.865 193 V CB 2.391 34.230 31.823 0.025 0.000 0.995 193 V HN -0.210 nan 8.190 nan 0.000 0.424 194 K N 2.735 123.116 120.400 -0.031 0.000 2.477 194 K HA 0.576 4.896 4.320 0.000 0.000 0.255 194 K C -0.988 175.562 176.600 -0.082 0.000 0.952 194 K CA -0.989 55.271 56.287 -0.045 0.000 0.826 194 K CB 3.102 35.556 32.500 -0.077 0.000 1.331 194 K HN 0.561 nan 8.250 nan 0.000 0.437 195 K N 1.668 121.975 120.400 -0.155 0.000 2.143 195 K HA 0.376 4.696 4.320 0.000 0.000 0.272 195 K C -0.583 175.837 176.600 -0.300 0.000 1.001 195 K CA -0.661 55.349 56.287 -0.462 0.000 0.915 195 K CB 1.158 33.379 32.500 -0.464 0.000 1.047 195 K HN 0.458 nan 8.250 nan 0.000 0.458 196 V N 0.567 120.294 119.914 -0.311 0.000 2.815 196 V HA 0.462 4.582 4.120 0.000 0.000 0.314 196 V C 0.107 176.144 176.094 -0.095 0.000 1.064 196 V CA -0.593 61.620 62.300 -0.144 0.000 0.952 196 V CB 1.829 33.606 31.823 -0.076 0.000 1.020 196 V HN 0.945 nan 8.190 nan 0.000 0.439 197 K N 1.392 121.774 120.400 -0.030 0.000 2.373 197 K HA 0.545 4.865 4.320 0.000 0.000 0.200 197 K C 0.442 177.049 176.600 0.013 0.000 1.054 197 K CA 0.609 56.885 56.287 -0.019 0.000 1.065 197 K CB 0.875 33.366 32.500 -0.016 0.000 0.886 197 K HN 1.170 nan 8.250 nan 0.000 0.546 198 G N 0.775 109.603 108.800 0.047 0.000 2.489 198 G HA2 0.393 4.353 3.960 0.000 0.000 0.291 198 G HA3 0.393 4.353 3.960 0.000 0.000 0.291 198 G C -2.040 172.914 174.900 0.091 0.000 1.487 198 G CA -0.714 44.418 45.100 0.053 0.000 0.795 198 G HN 0.023 nan 8.290 nan 0.000 0.513 199 M N 1.343 120.974 119.600 0.052 0.000 2.324 199 M HA 0.670 5.151 4.480 0.000 0.000 0.288 199 M C -1.807 174.474 176.300 -0.033 0.000 1.097 199 M CA -0.933 54.368 55.300 0.002 0.000 0.928 199 M CB 2.279 34.895 32.600 0.026 0.000 1.648 199 M HN 0.724 nan 8.290 nan 0.000 0.460 200 V N 3.831 123.700 119.914 -0.074 0.000 2.638 200 V HA 0.536 4.656 4.120 0.000 0.000 0.306 200 V C -1.340 174.717 176.094 -0.062 0.000 1.052 200 V CA -0.353 61.918 62.300 -0.049 0.000 0.885 200 V CB 2.294 34.099 31.823 -0.030 0.000 0.999 200 V HN 0.927 nan 8.190 nan 0.000 0.424 201 E N 5.127 125.305 120.200 -0.037 0.000 2.130 201 E HA 0.423 4.773 4.350 0.000 0.000 0.284 201 E C -0.088 176.496 176.600 -0.026 0.000 1.018 201 E CA 0.011 56.394 56.400 -0.028 0.000 0.817 201 E CB 0.505 30.198 29.700 -0.012 0.000 1.078 201 E HN 0.593 nan 8.360 nan 0.000 0.396 202 K N 3.499 123.882 120.400 -0.028 0.000 3.689 202 K HA -0.144 4.176 4.320 0.000 0.000 0.276 202 K C -2.327 174.251 176.600 -0.036 0.000 0.932 202 K CA 0.528 56.790 56.287 -0.042 0.000 0.758 202 K CB -1.245 31.225 32.500 -0.050 0.000 1.500 202 K HN 0.513 nan 8.250 nan 0.000 0.448 203 P HA 0.196 nan 4.420 nan 0.000 0.281 203 P C -0.204 177.083 177.300 -0.022 0.000 1.249 203 P CA -0.453 62.633 63.100 -0.022 0.000 0.810 203 P CB 1.042 32.733 31.700 -0.016 0.000 1.008 204 A N 2.437 125.246 122.820 -0.018 0.000 2.507 204 A HA 0.067 4.387 4.320 0.000 0.000 0.235 204 A C 1.782 179.358 177.584 -0.012 0.000 1.070 204 A CA -0.207 51.820 52.037 -0.017 0.000 0.768 204 A CB -0.716 18.275 19.000 -0.014 0.000 1.011 204 A HN 0.561 nan 8.150 nan 0.000 0.502 205 I N 0.647 121.210 120.570 -0.011 0.000 2.335 205 I HA -0.236 3.934 4.170 0.000 0.000 0.251 205 I C 2.140 178.256 176.117 -0.001 0.000 1.129 205 I CA 1.562 62.859 61.300 -0.004 0.000 1.402 205 I CB -0.704 37.295 38.000 -0.003 0.000 1.069 205 I HN 0.811 nan 8.210 nan 0.000 0.424 206 E N 1.851 122.049 120.200 -0.003 0.000 2.110 206 E HA -0.208 4.142 4.350 0.000 0.000 0.193 206 E C 0.546 177.146 176.600 -0.000 0.000 0.988 206 E CA 1.286 57.685 56.400 -0.001 0.000 0.804 206 E CB -0.679 29.020 29.700 -0.003 0.000 0.745 206 E HN 0.644 nan 8.360 nan 0.000 0.458 207 D N 1.064 121.463 120.400 -0.002 0.000 2.587 207 D HA 0.360 5.000 4.640 0.000 0.000 0.233 207 D C -0.378 175.922 176.300 -0.001 0.000 1.213 207 D CA -0.288 53.712 54.000 -0.001 0.000 0.827 207 D CB 0.202 41.000 40.800 -0.003 0.000 1.006 207 D HN 0.187 nan 8.370 nan 0.000 0.490 208 A N 2.163 124.985 122.820 0.003 0.000 2.249 208 A HA 0.480 4.800 4.320 0.000 0.000 0.314 208 A C -1.224 176.368 177.584 0.012 0.000 1.290 208 A CA -1.205 50.835 52.037 0.005 0.000 0.893 208 A CB 1.103 20.108 19.000 0.008 0.000 1.165 208 A HN -0.027 nan 8.150 nan 0.000 0.530 209 P HA -0.043 nan 4.420 nan 0.000 0.234 209 P C 0.340 177.661 177.300 0.035 0.000 1.167 209 P CA 1.499 64.613 63.100 0.024 0.000 0.763 209 P CB 0.099 31.817 31.700 0.029 0.000 0.835 210 S N -1.765 113.959 115.700 0.039 0.000 2.680 210 S HA 0.395 4.865 4.470 0.000 0.000 0.276 210 S C -0.078 174.552 174.600 0.050 0.000 1.189 210 S CA -0.947 57.283 58.200 0.050 0.000 0.909 210 S CB 0.847 64.092 63.200 0.075 0.000 1.227 210 S HN -0.132 nan 8.310 nan 0.000 0.501 211 R N -0.024 120.511 120.500 0.058 0.000 2.596 211 R HA 0.407 4.747 4.340 0.000 0.000 0.369 211 R C -0.837 175.506 176.300 0.072 0.000 1.042 211 R CA -0.082 56.052 56.100 0.057 0.000 1.120 211 R CB 0.049 30.375 30.300 0.044 0.000 1.353 211 R HN 0.537 nan 8.270 nan 0.000 0.564 212 L N 1.666 122.950 121.223 0.103 0.000 2.257 212 L HA 0.472 4.812 4.340 0.000 0.000 0.290 212 L C -0.017 176.958 176.870 0.175 0.000 1.044 212 L CA -0.582 54.358 54.840 0.165 0.000 0.810 212 L CB 1.546 43.735 42.059 0.216 0.000 1.193 212 L HN -0.002 nan 8.230 nan 0.000 0.425 213 A N 3.236 126.115 122.820 0.099 0.000 2.337 213 A HA 0.827 5.147 4.320 0.000 0.000 0.329 213 A C -0.079 177.484 177.584 -0.036 0.000 1.146 213 A CA -0.571 51.445 52.037 -0.034 0.000 0.800 213 A CB 1.403 20.346 19.000 -0.094 0.000 1.220 213 A HN 0.720 nan 8.150 nan 0.000 0.472 214 A N 2.049 124.762 122.820 -0.179 0.000 2.404 214 A HA 0.546 4.866 4.320 0.000 0.000 0.273 214 A C 0.910 178.403 177.584 -0.150 0.000 1.144 214 A CA 0.447 52.437 52.037 -0.078 0.000 0.806 214 A CB -0.618 18.269 19.000 -0.189 0.000 1.080 214 A HN 1.440 nan 8.150 nan 0.000 0.509 215 T N 0.155 114.621 114.554 -0.147 0.000 2.824 215 T HA 0.515 4.866 4.350 0.000 0.000 0.277 215 T C 0.844 175.422 174.700 -0.204 0.000 0.975 215 T CA 0.009 62.005 62.100 -0.174 0.000 0.966 215 T CB 1.278 70.053 68.868 -0.155 0.000 1.054 215 T HN 0.987 nan 8.240 nan 0.000 0.533 216 G N 1.214 109.953 108.800 -0.103 0.000 3.401 216 G HA2 0.363 4.323 3.960 0.000 0.000 0.251 216 G HA3 0.363 4.323 3.960 0.000 0.000 0.251 216 G C -0.056 174.800 174.900 -0.073 0.000 0.960 216 G CA -0.626 44.464 45.100 -0.018 0.000 1.900 216 G HN 0.452 nan 8.290 nan 0.000 0.645 217 R N 0.442 120.720 120.500 -0.371 0.000 2.502 217 R HA 0.445 4.785 4.340 0.000 0.000 0.300 217 R C -1.739 174.325 176.300 -0.393 0.000 0.984 217 R CA -0.768 55.206 56.100 -0.210 0.000 0.882 217 R CB 1.660 31.880 30.300 -0.134 0.000 1.180 217 R HN 0.284 nan 8.270 nan 0.000 0.444 218 Y N 1.690 122.004 120.300 0.025 0.000 2.504 218 Y HA 0.487 5.037 4.550 0.000 0.000 0.344 218 Y C -0.147 175.758 175.900 0.008 0.000 1.023 218 Y CA -0.810 57.304 58.100 0.024 0.000 1.020 218 Y CB 2.248 40.718 38.460 0.017 0.000 1.282 218 Y HN 0.314 nan 8.280 nan 0.000 0.454 219 L N 4.808 126.129 121.223 0.162 0.000 2.401 219 L HA 0.532 4.872 4.340 0.000 0.000 0.263 219 L C -1.205 175.707 176.870 0.069 0.000 1.004 219 L CA -0.245 54.650 54.840 0.091 0.000 0.881 219 L CB 0.752 42.847 42.059 0.060 0.000 1.219 219 L HN 0.501 nan 8.230 nan 0.000 0.441 220 L N 1.665 122.903 121.223 0.025 0.000 2.331 220 L HA 0.485 4.825 4.340 0.000 0.000 0.275 220 L C 0.151 176.970 176.870 -0.086 0.000 1.022 220 L CA -0.727 54.094 54.840 -0.033 0.000 0.812 220 L CB 1.936 43.934 42.059 -0.102 0.000 1.257 220 L HN 0.445 nan 8.230 nan 0.000 0.435 221 D N 1.616 121.961 120.400 -0.092 0.000 2.389 221 D HA 0.031 4.671 4.640 0.000 0.000 0.247 221 D C 0.889 177.078 176.300 -0.186 0.000 1.128 221 D CA -0.213 53.724 54.000 -0.106 0.000 0.884 221 D CB 1.164 41.903 40.800 -0.102 0.000 1.194 221 D HN 0.469 nan 8.370 nan 0.000 0.441 222 R N 2.780 123.200 120.500 -0.134 0.000 2.316 222 R HA -0.157 4.183 4.340 0.000 0.000 0.232 222 R C 1.698 177.914 176.300 -0.140 0.000 1.137 222 R CA 0.783 56.803 56.100 -0.133 0.000 1.012 222 R CB 0.060 30.392 30.300 0.053 0.000 0.859 222 R HN 0.472 nan 8.270 nan 0.000 0.474 223 K N 0.429 120.731 120.400 -0.163 0.000 2.280 223 K HA -0.153 4.167 4.320 0.000 0.000 0.202 223 K C 1.868 178.370 176.600 -0.164 0.000 1.047 223 K CA 0.686 56.874 56.287 -0.164 0.000 0.942 223 K CB -0.171 32.141 32.500 -0.314 0.000 0.739 223 K HN 0.056 nan 8.250 nan 0.000 0.457 224 I N 0.817 121.226 120.570 -0.268 0.000 2.185 224 I HA -0.310 3.860 4.170 0.000 0.000 0.246 224 I C 1.454 177.453 176.117 -0.197 0.000 1.088 224 I CA 1.591 62.716 61.300 -0.292 0.000 1.347 224 I CB -0.157 37.587 38.000 -0.426 0.000 1.041 224 I HN 0.016 nan 8.210 nan 0.000 0.415 225 F N 0.520 120.439 119.950 -0.052 0.000 2.134 225 F HA -0.212 4.315 4.527 0.000 0.000 0.299 225 F C 2.410 178.187 175.800 -0.038 0.000 1.097 225 F CA 1.522 59.493 58.000 -0.049 0.000 1.264 225 F CB -1.163 37.807 39.000 -0.049 0.000 1.001 225 F HN 0.131 nan 8.300 nan 0.000 0.479 226 D N -0.061 120.413 120.400 0.123 0.000 2.149 226 D HA -0.067 4.573 4.640 0.000 0.000 0.201 226 D C 2.372 178.697 176.300 0.041 0.000 0.972 226 D CA 1.311 55.352 54.000 0.068 0.000 0.835 226 D CB -0.459 40.368 40.800 0.046 0.000 0.966 226 D HN 0.220 nan 8.370 nan 0.000 0.476 227 A N 0.686 123.515 122.820 0.014 0.000 1.933 227 A HA -0.100 4.220 4.320 0.000 0.000 0.218 227 A C 2.347 179.942 177.584 0.020 0.000 1.175 227 A CA 0.782 52.824 52.037 0.010 0.000 0.628 227 A CB -0.729 18.262 19.000 -0.016 0.000 0.814 227 A HN 0.208 nan 8.150 nan 0.000 0.444 228 L N -1.105 120.134 121.223 0.026 0.000 2.201 228 L HA -0.126 4.215 4.340 0.000 0.000 0.212 228 L C 2.596 179.498 176.870 0.053 0.000 1.105 228 L CA 0.982 55.846 54.840 0.041 0.000 0.775 228 L CB -0.294 41.801 42.059 0.060 0.000 0.913 228 L HN 0.346 nan 8.230 nan 0.000 0.440 229 R N -0.688 119.844 120.500 0.054 0.000 2.275 229 R HA 0.028 4.368 4.340 0.000 0.000 0.199 229 R C 2.035 178.358 176.300 0.039 0.000 0.989 229 R CA 0.329 56.457 56.100 0.047 0.000 1.016 229 R CB 0.083 30.408 30.300 0.042 0.000 0.918 229 R HN 0.345 nan 8.270 nan 0.000 0.473 230 R N -0.219 120.302 120.500 0.036 0.000 2.206 230 R HA 0.135 4.476 4.340 0.000 0.000 0.198 230 R C 0.396 176.713 176.300 0.028 0.000 0.986 230 R CA -0.070 56.048 56.100 0.030 0.000 1.029 230 R CB 0.110 30.427 30.300 0.029 0.000 0.966 230 R HN -0.012 nan 8.270 nan 0.000 0.487 231 I N 1.840 122.427 120.570 0.029 0.000 2.836 231 I HA -0.076 4.094 4.170 0.000 0.000 0.285 231 I C 0.845 176.978 176.117 0.026 0.000 1.174 231 I CA 0.695 62.011 61.300 0.026 0.000 1.405 231 I CB 1.103 39.119 38.000 0.026 0.000 1.385 231 I HN 0.146 nan 8.210 nan 0.000 0.594 232 T N 3.727 118.293 114.554 0.019 0.000 2.949 232 T HA 0.664 5.014 4.350 0.000 0.000 0.287 232 T C -2.612 172.096 174.700 0.012 0.000 1.034 232 T CA -2.052 60.057 62.100 0.015 0.000 1.018 232 T CB 1.310 70.184 68.868 0.010 0.000 1.135 232 T HN 0.241 nan 8.240 nan 0.000 0.532 233 P HA 0.349 nan 4.420 nan 0.000 0.268 233 P C 0.350 177.650 177.300 -0.000 0.000 1.204 233 P CA 0.040 63.141 63.100 0.001 0.000 0.768 233 P CB 0.507 32.203 31.700 -0.008 0.000 0.842 234 G N 1.262 110.062 108.800 -0.000 0.000 3.414 234 G HA2 0.536 4.496 3.960 0.000 0.000 0.189 234 G HA3 0.536 4.496 3.960 0.000 0.000 0.189 234 G C -0.556 174.340 174.900 -0.006 0.000 1.329 234 G CA -0.245 44.854 45.100 -0.002 0.000 0.851 234 G HN 0.619 nan 8.290 nan 0.000 0.671 235 A N -0.670 122.145 122.820 -0.008 0.000 2.584 235 A HA 0.441 4.761 4.320 0.000 0.000 0.239 235 A C 1.684 179.260 177.584 -0.013 0.000 1.043 235 A CA 1.457 53.487 52.037 -0.012 0.000 0.756 235 A CB -0.880 18.111 19.000 -0.014 0.000 0.963 235 A HN 2.499 nan 8.150 nan 0.000 0.511 236 G N 1.362 110.152 108.800 -0.016 0.000 2.187 236 G HA2 0.103 4.063 3.960 0.000 0.000 0.261 236 G HA3 0.103 4.063 3.960 0.000 0.000 0.261 236 G C 1.700 176.590 174.900 -0.016 0.000 1.000 236 G CA 1.174 46.264 45.100 -0.017 0.000 0.718 236 G HN 2.886 nan 8.290 nan 0.000 0.519 237 G N -1.452 107.339 108.800 -0.015 0.000 2.155 237 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 237 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 237 G C 0.081 174.969 174.900 -0.019 0.000 0.983 237 G CA 1.111 46.201 45.100 -0.017 0.000 0.676 237 G HN 0.989 nan 8.290 nan 0.000 0.528 238 E N -0.845 119.347 120.200 -0.014 0.000 2.222 238 E HA 0.597 4.947 4.350 0.000 0.000 0.272 238 E C 0.245 176.846 176.600 0.001 0.000 0.982 238 E CA -0.948 55.446 56.400 -0.011 0.000 0.842 238 E CB 1.211 30.908 29.700 -0.004 0.000 1.144 238 E HN 0.205 nan 8.360 nan 0.000 0.397 239 L N 3.405 124.635 121.223 0.012 0.000 2.334 239 L HA 0.107 4.447 4.340 0.000 0.000 0.286 239 L C 0.023 176.915 176.870 0.037 0.000 1.108 239 L CA -0.442 54.419 54.840 0.034 0.000 0.875 239 L CB 0.092 42.193 42.059 0.071 0.000 1.246 239 L HN 0.232 nan 8.230 nan 0.000 0.439 240 Q N 2.669 122.482 119.800 0.022 0.000 2.293 240 Q HA 0.039 4.379 4.340 0.000 0.000 0.263 240 Q C 1.003 177.005 176.000 0.004 0.000 1.002 240 Q CA -0.380 55.432 55.803 0.015 0.000 0.910 240 Q CB 1.921 30.666 28.738 0.011 0.000 1.185 240 Q HN 0.521 nan 8.270 nan 0.000 0.401 241 L N 3.898 125.112 121.223 -0.016 0.000 2.081 241 L HA -0.234 4.106 4.340 0.000 0.000 0.212 241 L C 1.796 178.655 176.870 -0.018 0.000 1.080 241 L CA 2.209 57.014 54.840 -0.058 0.000 0.754 241 L CB -0.753 41.205 42.059 -0.168 0.000 0.893 241 L HN 0.669 nan 8.230 nan 0.000 0.433 242 T N -0.458 114.106 114.554 0.016 0.000 2.665 242 T HA -0.194 4.156 4.350 0.000 0.000 0.268 242 T C 1.444 176.156 174.700 0.019 0.000 1.035 242 T CA 1.707 63.825 62.100 0.029 0.000 1.151 242 T CB -0.361 68.514 68.868 0.011 0.000 0.862 242 T HN 0.419 nan 8.240 nan 0.000 0.438 243 D N 0.869 121.276 120.400 0.011 0.000 2.219 243 D HA 0.051 4.691 4.640 0.000 0.000 0.205 243 D C 2.158 178.467 176.300 0.014 0.000 0.970 243 D CA 0.924 54.931 54.000 0.012 0.000 0.851 243 D CB -0.271 40.535 40.800 0.010 0.000 0.943 243 D HN 0.442 nan 8.370 nan 0.000 0.488 244 A N 0.266 123.091 122.820 0.008 0.000 1.935 244 A HA 0.011 4.332 4.320 0.000 0.000 0.214 244 A C 2.275 179.863 177.584 0.006 0.000 1.178 244 A CA 0.314 52.352 52.037 0.002 0.000 0.640 244 A CB -0.375 18.614 19.000 -0.018 0.000 0.825 244 A HN 0.135 nan 8.150 nan 0.000 0.447 245 I N -0.209 120.371 120.570 0.017 0.000 2.252 245 I HA -0.221 3.949 4.170 0.000 0.000 0.245 245 I C 2.195 178.346 176.117 0.056 0.000 1.102 245 I CA 1.767 63.093 61.300 0.045 0.000 1.385 245 I CB -0.354 37.702 38.000 0.093 0.000 1.064 245 I HN 0.278 nan 8.210 nan 0.000 0.414 246 D N 0.889 121.318 120.400 0.048 0.000 2.144 246 D HA -0.195 4.445 4.640 0.000 0.000 0.199 246 D C 2.007 178.331 176.300 0.040 0.000 0.984 246 D CA 0.980 55.006 54.000 0.043 0.000 0.834 246 D CB 0.026 40.844 40.800 0.029 0.000 0.955 246 D HN 0.127 nan 8.370 nan 0.000 0.465 247 L N 0.212 121.457 121.223 0.037 0.000 1.994 247 L HA -0.089 4.251 4.340 0.000 0.000 0.208 247 L C 2.176 179.085 176.870 0.065 0.000 1.071 247 L CA 1.533 56.397 54.840 0.041 0.000 0.745 247 L CB -0.606 41.473 42.059 0.034 0.000 0.892 247 L HN 0.145 nan 8.230 nan 0.000 0.431 248 L N -1.014 120.254 121.223 0.075 0.000 2.127 248 L HA -0.263 4.077 4.340 0.000 0.000 0.211 248 L C 2.501 179.458 176.870 0.145 0.000 1.089 248 L CA 1.464 56.389 54.840 0.142 0.000 0.757 248 L CB -0.489 41.617 42.059 0.079 0.000 0.899 248 L HN 0.338 nan 8.230 nan 0.000 0.434 249 I N -0.246 120.371 120.570 0.079 0.000 2.202 249 I HA -0.278 3.892 4.170 0.000 0.000 0.242 249 I C 1.887 178.015 176.117 0.019 0.000 1.091 249 I CA 1.212 62.538 61.300 0.044 0.000 1.368 249 I CB -0.338 37.680 38.000 0.031 0.000 1.058 249 I HN 0.214 nan 8.210 nan 0.000 0.410 250 D N 0.668 121.082 120.400 0.024 0.000 2.309 250 D HA -0.150 4.490 4.640 0.000 0.000 0.212 250 D C 1.841 178.139 176.300 -0.003 0.000 0.968 250 D CA 0.926 54.931 54.000 0.008 0.000 0.882 250 D CB -0.141 40.668 40.800 0.014 0.000 0.918 250 D HN 0.451 nan 8.370 nan 0.000 0.503 251 E N -0.854 119.350 120.200 0.007 0.000 2.442 251 E HA 0.171 4.521 4.350 0.000 0.000 0.195 251 E C 1.301 177.806 176.600 -0.158 0.000 1.030 251 E CA 0.434 56.815 56.400 -0.031 0.000 0.869 251 E CB 0.533 30.274 29.700 0.067 0.000 0.857 251 E HN 0.286 nan 8.360 nan 0.000 0.505 252 G N 1.159 109.876 108.800 -0.138 0.000 2.201 252 G HA2 -0.182 3.778 3.960 0.000 0.000 0.212 252 G HA3 -0.182 3.778 3.960 0.000 0.000 0.212 252 G C 0.041 174.813 174.900 -0.214 0.000 0.994 252 G CA -0.404 44.589 45.100 -0.178 0.000 0.644 252 G HN 0.273 nan 8.290 nan 0.000 0.508 253 H N 2.241 121.311 119.070 -0.001 0.000 2.928 253 H HA 0.245 4.801 4.556 0.000 0.000 0.338 253 H C -2.023 173.298 175.328 -0.011 0.000 1.047 253 H CA -0.196 55.855 56.048 0.004 0.000 1.435 253 H CB 0.690 30.456 29.762 0.008 0.000 1.428 253 H HN 0.215 nan 8.280 nan 0.000 0.590 254 P HA 0.050 nan 4.420 nan 0.000 0.271 254 P C -0.525 176.788 177.300 0.022 0.000 1.220 254 P CA -0.080 63.042 63.100 0.037 0.000 0.768 254 P CB 0.851 32.638 31.700 0.145 0.000 0.848 255 V N 4.705 124.537 119.914 -0.138 0.000 2.488 255 V HA 0.267 4.387 4.120 0.000 0.000 0.293 255 V C -0.394 175.514 176.094 -0.310 0.000 1.027 255 V CA -0.463 61.777 62.300 -0.100 0.000 0.862 255 V CB 1.199 33.002 31.823 -0.033 0.000 1.008 255 V HN 0.592 nan 8.190 nan 0.000 0.428 256 H N 3.710 122.683 119.070 -0.160 0.000 2.710 256 H HA 0.785 5.342 4.556 0.000 0.000 0.361 256 H C -0.083 175.087 175.328 -0.264 0.000 1.175 256 H CA -0.635 55.268 56.048 -0.243 0.000 1.206 256 H CB 2.053 31.643 29.762 -0.287 0.000 1.750 256 H HN 0.717 nan 8.280 nan 0.000 0.553 257 I N -1.103 119.344 120.570 -0.206 0.000 2.603 257 I HA 0.635 4.805 4.170 0.000 0.000 0.300 257 I C -1.061 174.960 176.117 -0.160 0.000 1.017 257 I CA -1.234 59.871 61.300 -0.325 0.000 1.098 257 I CB 2.007 39.592 38.000 -0.692 0.000 1.279 257 I HN 0.163 nan 8.210 nan 0.000 0.437 258 V N 6.043 125.882 119.914 -0.124 0.000 2.347 258 V HA 0.393 4.513 4.120 0.000 0.000 0.280 258 V C 0.227 176.292 176.094 -0.047 0.000 1.021 258 V CA -0.395 61.872 62.300 -0.055 0.000 0.847 258 V CB 1.441 33.253 31.823 -0.019 0.000 0.990 258 V HN 0.524 nan 8.190 nan 0.000 0.444 259 I N 4.798 125.350 120.570 -0.031 0.000 2.322 259 I HA 0.235 4.405 4.170 0.000 0.000 0.292 259 I C 0.223 176.360 176.117 0.033 0.000 1.060 259 I CA -0.391 60.904 61.300 -0.007 0.000 1.309 259 I CB 0.392 38.377 38.000 -0.024 0.000 1.415 259 I HN 0.644 nan 8.210 nan 0.000 0.492 260 H N 6.370 125.414 119.070 -0.042 0.000 2.767 260 H HA 0.116 4.672 4.556 0.000 0.000 0.316 260 H C 0.630 175.936 175.328 -0.035 0.000 1.059 260 H CA 0.153 56.179 56.048 -0.037 0.000 1.461 260 H CB 1.038 30.776 29.762 -0.041 0.000 1.475 260 H HN 0.460 nan 8.280 nan 0.000 0.531 261 Q N 3.325 122.799 119.800 -0.544 0.000 2.297 261 Q HA 0.157 4.497 4.340 0.000 0.000 0.203 261 Q C 1.229 176.972 176.000 -0.428 0.000 0.931 261 Q CA 0.817 56.393 55.803 -0.378 0.000 0.885 261 Q CB 0.221 28.815 28.738 -0.240 0.000 0.991 261 Q HN 0.850 nan 8.270 nan 0.000 0.498 262 G N 0.843 109.168 108.800 -0.791 0.000 2.504 262 G HA2 0.142 4.102 3.960 0.000 0.000 0.257 262 G HA3 0.142 4.102 3.960 0.000 0.000 0.257 262 G C -0.278 174.579 174.900 -0.072 0.000 1.451 262 G CA -0.557 44.329 45.100 -0.357 0.000 1.059 262 G HN 0.013 nan 8.290 nan 0.000 0.550 263 K N 0.419 120.853 120.400 0.057 0.000 2.401 263 K HA 0.209 4.529 4.320 0.000 0.000 0.278 263 K C 0.025 176.648 176.600 0.038 0.000 1.018 263 K CA 0.194 56.479 56.287 -0.004 0.000 0.981 263 K CB 0.799 33.264 32.500 -0.058 0.000 0.933 263 K HN 0.351 nan 8.250 nan 0.000 0.477 264 R N 2.828 123.258 120.500 -0.117 0.000 2.621 264 R HA 0.250 4.590 4.340 0.000 0.000 0.284 264 R C -1.528 174.629 176.300 -0.238 0.000 0.998 264 R CA -0.560 55.484 56.100 -0.093 0.000 0.895 264 R CB 1.283 31.563 30.300 -0.033 0.000 1.195 264 R HN 0.685 nan 8.270 nan 0.000 0.450 265 H N 2.100 121.231 119.070 0.103 0.000 2.727 265 H HA 0.152 4.709 4.556 0.000 0.000 0.330 265 H C -1.147 174.256 175.328 0.125 0.000 0.986 265 H CA -0.656 55.472 56.048 0.133 0.000 1.251 265 H CB 2.002 31.881 29.762 0.195 0.000 1.493 265 H HN 0.536 nan 8.280 nan 0.000 0.515 266 D N 4.533 125.099 120.400 0.276 0.000 2.411 266 D HA 0.075 4.715 4.640 0.000 0.000 0.225 266 D C 0.773 177.236 176.300 0.270 0.000 1.156 266 D CA -0.295 53.850 54.000 0.243 0.000 0.874 266 D CB 0.433 41.397 40.800 0.273 0.000 1.034 266 D HN 0.497 nan 8.370 nan 0.000 0.502 267 L N 2.744 124.120 121.223 0.255 0.000 2.599 267 L HA 0.205 4.546 4.340 0.000 0.000 0.230 267 L C 2.224 179.295 176.870 0.334 0.000 1.141 267 L CA 0.142 55.164 54.840 0.303 0.000 0.877 267 L CB 0.098 42.288 42.059 0.219 0.000 1.009 267 L HN 0.436 nan 8.230 nan 0.000 0.447 268 G N 0.900 109.867 108.800 0.279 0.000 2.534 268 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 268 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 268 G C 0.407 175.427 174.900 0.200 0.000 1.128 268 G CA 0.305 45.564 45.100 0.264 0.000 0.784 268 G HN 0.612 nan 8.290 nan 0.000 0.542 269 N N -2.356 116.383 118.700 0.065 0.000 2.494 269 N HA 0.444 5.184 4.740 0.000 0.000 0.270 269 N C -2.567 172.770 175.510 -0.288 0.000 1.285 269 N CA -1.777 51.048 53.050 -0.375 0.000 0.812 269 N CB 1.732 40.076 38.487 -0.238 0.000 1.557 269 N HN -0.315 nan 8.380 nan 0.000 0.487 270 P HA -0.077 nan 4.420 nan 0.000 0.216 270 P C 1.359 178.702 177.300 0.073 0.000 1.150 270 P CA 2.107 65.166 63.100 -0.068 0.000 0.843 270 P CB -0.143 31.474 31.700 -0.138 0.000 0.787 271 G N -0.959 107.841 108.800 0.001 0.000 2.462 271 G HA2 -0.175 3.785 3.960 0.000 0.000 0.220 271 G HA3 -0.175 3.785 3.960 0.000 0.000 0.220 271 G C 1.578 176.532 174.900 0.090 0.000 1.121 271 G CA 1.041 46.161 45.100 0.034 0.000 0.758 271 G HN 0.427 nan 8.290 nan 0.000 0.559 272 G N -1.115 107.772 108.800 0.144 0.000 2.724 272 G HA2 0.062 4.022 3.960 0.000 0.000 0.205 272 G HA3 0.062 4.022 3.960 0.000 0.000 0.205 272 G C 1.449 176.482 174.900 0.223 0.000 1.112 272 G CA 0.640 45.862 45.100 0.204 0.000 0.793 272 G HN 0.305 nan 8.290 nan 0.000 0.526 273 Y N 1.667 122.052 120.300 0.142 0.000 2.114 273 Y HA -0.022 4.528 4.550 0.000 0.000 0.284 273 Y C 2.441 178.379 175.900 0.063 0.000 1.143 273 Y CA 1.334 59.520 58.100 0.143 0.000 1.135 273 Y CB -0.269 38.396 38.460 0.341 0.000 0.980 273 Y HN 0.149 nan 8.280 nan 0.000 0.499 274 I N 0.492 121.034 120.570 -0.048 0.000 2.142 274 I HA -0.237 3.933 4.170 0.000 0.000 0.240 274 I C -0.602 175.419 176.117 -0.160 0.000 1.078 274 I CA 1.364 62.559 61.300 -0.176 0.000 1.343 274 I CB -1.645 36.338 38.000 -0.029 0.000 1.046 274 I HN 0.183 nan 8.210 nan 0.000 0.405 275 P HA -0.155 nan 4.420 nan 0.000 0.219 275 P C 1.397 178.610 177.300 -0.145 0.000 1.146 275 P CA 1.654 64.738 63.100 -0.027 0.000 0.808 275 P CB -0.043 31.710 31.700 0.088 0.000 0.779 276 A N -1.042 121.577 122.820 -0.335 0.000 1.898 276 A HA -0.198 4.122 4.320 0.000 0.000 0.216 276 A C 2.351 179.793 177.584 -0.238 0.000 1.181 276 A CA 1.645 53.304 52.037 -0.630 0.000 0.620 276 A CB -1.675 17.045 19.000 -0.468 0.000 0.819 276 A HN 0.211 nan 8.150 nan 0.000 0.442 277 C N -1.189 117.921 119.300 -0.316 0.000 2.429 277 C HA -0.038 4.422 4.460 0.000 0.000 0.277 277 C C 2.733 177.661 174.990 -0.104 0.000 1.262 277 C CA 0.958 59.820 59.018 -0.260 0.000 1.733 277 C CB -1.235 26.242 27.740 -0.439 0.000 2.010 277 C HN 0.454 nan 8.230 nan 0.000 0.483 278 V N 1.159 121.012 119.914 -0.101 0.000 2.261 278 V HA -0.212 3.909 4.120 0.000 0.000 0.246 278 V C 2.328 178.431 176.094 0.015 0.000 1.047 278 V CA 2.501 64.780 62.300 -0.035 0.000 1.015 278 V CB -0.805 31.000 31.823 -0.030 0.000 0.642 278 V HN 0.459 nan 8.190 nan 0.000 0.446 279 D N 0.123 120.534 120.400 0.018 0.000 2.137 279 D HA -0.231 4.409 4.640 0.000 0.000 0.189 279 D C 1.890 178.196 176.300 0.011 0.000 0.998 279 D CA 1.981 56.001 54.000 0.033 0.000 0.839 279 D CB -0.308 40.561 40.800 0.116 0.000 0.962 279 D HN 0.378 nan 8.370 nan 0.000 0.446 280 F N 0.466 120.402 119.950 -0.024 0.000 2.234 280 F HA 0.091 4.618 4.527 0.000 0.000 0.299 280 F C 2.578 178.414 175.800 0.059 0.000 1.087 280 F CA 1.157 59.172 58.000 0.025 0.000 1.340 280 F CB -0.809 38.197 39.000 0.009 0.000 1.031 280 F HN 0.083 nan 8.300 nan 0.000 0.500 281 G N 0.244 109.152 108.800 0.180 0.000 2.418 281 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 281 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 281 G C 1.726 176.717 174.900 0.152 0.000 1.158 281 G CA 0.788 45.964 45.100 0.127 0.000 0.771 281 G HN 0.335 nan 8.290 nan 0.000 0.545 282 L N 0.937 122.218 121.223 0.098 0.000 2.191 282 L HA -0.039 4.301 4.340 0.000 0.000 0.212 282 L C 2.707 179.627 176.870 0.084 0.000 1.103 282 L CA 1.111 55.998 54.840 0.079 0.000 0.769 282 L CB -0.105 41.978 42.059 0.041 0.000 0.908 282 L HN 0.149 nan 8.230 nan 0.000 0.438 283 S N -2.821 112.930 115.700 0.086 0.000 2.548 283 S HA -0.001 4.469 4.470 0.000 0.000 0.215 283 S C 0.741 175.399 174.600 0.096 0.000 0.976 283 S CA -0.242 57.993 58.200 0.058 0.000 0.908 283 S CB -0.328 62.871 63.200 -0.000 0.000 0.781 283 S HN 0.339 nan 8.310 nan 0.000 0.519 284 H N 3.846 122.967 119.070 0.084 0.000 2.929 284 H HA 0.079 4.635 4.556 0.000 0.000 0.317 284 H C -1.725 173.630 175.328 0.045 0.000 1.031 284 H CA -1.202 54.908 56.048 0.103 0.000 1.466 284 H CB 1.272 31.156 29.762 0.203 0.000 1.482 284 H HN 0.037 nan 8.280 nan 0.000 0.561 285 P HA -0.141 nan 4.420 nan 0.000 0.219 285 P C 1.358 178.632 177.300 -0.042 0.000 1.146 285 P CA 0.644 63.667 63.100 -0.129 0.000 0.808 285 P CB 0.533 32.122 31.700 -0.184 0.000 0.779 286 V N -1.889 118.062 119.914 0.060 0.000 2.492 286 V HA -0.085 4.035 4.120 0.000 0.000 0.241 286 V C 2.202 178.196 176.094 -0.167 0.000 1.041 286 V CA 1.317 63.535 62.300 -0.136 0.000 1.057 286 V CB -1.175 30.397 31.823 -0.419 0.000 0.711 286 V HN -0.033 nan 8.190 nan 0.000 0.468 287 Y N 0.953 121.390 120.300 0.228 0.000 2.517 287 Y HA 0.290 4.840 4.550 0.000 0.000 0.281 287 Y C 2.382 178.322 175.900 0.067 0.000 1.125 287 Y CA 0.402 58.540 58.100 0.063 0.000 1.283 287 Y CB -0.825 37.587 38.460 -0.080 0.000 1.042 287 Y HN 0.232 nan 8.280 nan 0.000 0.547 288 G N 1.313 110.245 108.800 0.219 0.000 2.812 288 G HA2 -0.415 3.545 3.960 0.000 0.000 0.218 288 G HA3 -0.415 3.545 3.960 0.000 0.000 0.218 288 G C 1.984 176.941 174.900 0.095 0.000 1.287 288 G CA 1.855 47.041 45.100 0.143 0.000 0.796 288 G HN 0.451 nan 8.290 nan 0.000 0.649 289 A N 0.066 122.928 122.820 0.070 0.000 1.881 289 A HA -0.265 4.055 4.320 0.000 0.000 0.219 289 A C 2.440 180.056 177.584 0.053 0.000 1.215 289 A CA 2.831 54.897 52.037 0.049 0.000 0.648 289 A CB -0.755 18.266 19.000 0.034 0.000 0.832 289 A HN 0.474 nan 8.150 nan 0.000 0.455 290 Q N -0.311 119.530 119.800 0.067 0.000 2.124 290 Q HA 0.011 4.352 4.340 0.000 0.000 0.202 290 Q C 2.050 178.089 176.000 0.064 0.000 0.977 290 Q CA 1.302 57.145 55.803 0.067 0.000 0.850 290 Q CB -0.458 28.330 28.738 0.083 0.000 0.901 290 Q HN 0.683 nan 8.270 nan 0.000 0.429 291 L N 0.485 121.755 121.223 0.078 0.000 2.017 291 L HA -0.243 4.097 4.340 0.000 0.000 0.208 291 L C 2.455 179.349 176.870 0.040 0.000 1.073 291 L CA 1.444 56.317 54.840 0.055 0.000 0.745 291 L CB -0.346 41.750 42.059 0.062 0.000 0.894 291 L HN 0.244 nan 8.230 nan 0.000 0.432 292 K N -0.059 120.367 120.400 0.043 0.000 2.020 292 K HA -0.248 4.072 4.320 0.000 0.000 0.212 292 K C 1.703 178.320 176.600 0.029 0.000 1.050 292 K CA 2.170 58.477 56.287 0.033 0.000 0.929 292 K CB -0.082 32.438 32.500 0.033 0.000 0.714 292 K HN 0.260 nan 8.250 nan 0.000 0.443 293 D N 0.227 120.646 120.400 0.031 0.000 2.092 293 D HA -0.165 4.475 4.640 0.000 0.000 0.193 293 D C 1.830 178.147 176.300 0.028 0.000 0.994 293 D CA 1.564 55.581 54.000 0.028 0.000 0.828 293 D CB -0.446 40.371 40.800 0.028 0.000 0.963 293 D HN 0.381 nan 8.370 nan 0.000 0.450 294 A N 0.661 123.499 122.820 0.030 0.000 1.865 294 A HA -0.187 4.133 4.320 0.000 0.000 0.217 294 A C 2.422 180.023 177.584 0.029 0.000 1.191 294 A CA 1.332 53.386 52.037 0.028 0.000 0.623 294 A CB -0.881 18.135 19.000 0.027 0.000 0.826 294 A HN 0.230 nan 8.150 nan 0.000 0.444 295 I N -0.786 119.799 120.570 0.024 0.000 2.315 295 I HA -0.243 3.927 4.170 0.000 0.000 0.248 295 I C 2.466 178.599 176.117 0.028 0.000 1.117 295 I CA 1.501 62.814 61.300 0.022 0.000 1.404 295 I CB -0.207 37.800 38.000 0.011 0.000 1.071 295 I HN 0.275 nan 8.210 nan 0.000 0.419 296 K N 0.378 120.794 120.400 0.027 0.000 2.057 296 K HA -0.207 4.113 4.320 0.000 0.000 0.207 296 K C 2.174 178.795 176.600 0.034 0.000 1.049 296 K CA 1.369 57.672 56.287 0.027 0.000 0.931 296 K CB -0.146 32.368 32.500 0.023 0.000 0.714 296 K HN 0.371 nan 8.250 nan 0.000 0.440 297 Q N 0.385 120.206 119.800 0.035 0.000 2.124 297 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 297 Q C 2.116 178.149 176.000 0.056 0.000 0.977 297 Q CA 1.278 57.103 55.803 0.037 0.000 0.850 297 Q CB -0.114 28.642 28.738 0.030 0.000 0.901 297 Q HN 0.308 nan 8.270 nan 0.000 0.429 298 I N 0.354 120.968 120.570 0.074 0.000 2.252 298 I HA -0.281 3.889 4.170 0.000 0.000 0.245 298 I C 2.075 178.311 176.117 0.199 0.000 1.102 298 I CA 0.961 62.344 61.300 0.138 0.000 1.385 298 I CB -0.125 37.950 38.000 0.124 0.000 1.064 298 I HN 0.168 nan 8.210 nan 0.000 0.414 299 L N 0.243 121.528 121.223 0.103 0.000 1.989 299 L HA -0.246 4.094 4.340 0.000 0.000 0.211 299 L C 2.832 179.763 176.870 0.102 0.000 1.071 299 L CA 1.559 56.448 54.840 0.081 0.000 0.749 299 L CB -0.786 41.295 42.059 0.037 0.000 0.890 299 L HN 0.258 nan 8.230 nan 0.000 0.431 300 A N -0.124 122.739 122.820 0.072 0.000 1.883 300 A HA -0.263 4.057 4.320 0.000 0.000 0.217 300 A C 2.140 179.756 177.584 0.053 0.000 1.186 300 A CA 1.960 54.029 52.037 0.053 0.000 0.624 300 A CB -0.600 18.422 19.000 0.035 0.000 0.822 300 A HN 0.468 nan 8.150 nan 0.000 0.444 301 E N -1.219 119.012 120.200 0.051 0.000 2.097 301 E HA -0.262 4.088 4.350 0.000 0.000 0.196 301 E C 1.916 178.489 176.600 -0.045 0.000 1.000 301 E CA 1.771 58.166 56.400 -0.008 0.000 0.804 301 E CB -0.296 29.380 29.700 -0.040 0.000 0.740 301 E HN 0.836 nan 8.360 nan 0.000 0.454 302 H N 0.161 119.235 119.070 0.006 0.000 2.357 302 H HA -0.044 4.512 4.556 0.000 0.000 0.301 302 H C 1.985 177.316 175.328 0.005 0.000 1.082 302 H CA 1.383 57.434 56.048 0.005 0.000 1.342 302 H CB 0.084 29.850 29.762 0.006 0.000 1.389 302 H HN 0.139 nan 8.280 nan 0.000 0.511 303 E N 0.192 120.462 120.200 0.116 0.000 2.070 303 E HA -0.241 4.109 4.350 0.000 0.000 0.197 303 E C 2.393 179.015 176.600 0.037 0.000 1.004 303 E CA 1.050 57.489 56.400 0.065 0.000 0.805 303 E CB -0.131 29.597 29.700 0.047 0.000 0.744 303 E HN 0.514 nan 8.360 nan 0.000 0.451 304 A N 1.267 124.100 122.820 0.022 0.000 1.865 304 A HA -0.205 4.115 4.320 0.000 0.000 0.217 304 A C 2.415 179.995 177.584 -0.005 0.000 1.191 304 A CA 2.013 54.052 52.037 0.004 0.000 0.623 304 A CB -1.002 17.995 19.000 -0.006 0.000 0.826 304 A HN 0.336 nan 8.150 nan 0.000 0.444 305 A N -0.244 122.563 122.820 -0.023 0.000 1.903 305 A HA -0.270 4.050 4.320 0.000 0.000 0.219 305 A C 1.882 179.465 177.584 -0.003 0.000 1.191 305 A CA 2.126 54.143 52.037 -0.033 0.000 0.638 305 A CB -0.739 18.209 19.000 -0.088 0.000 0.823 305 A HN 0.645 nan 8.150 nan 0.000 0.451 306 E N -0.745 119.467 120.200 0.020 0.000 2.070 306 E HA -0.223 4.127 4.350 0.000 0.000 0.197 306 E C 2.311 178.921 176.600 0.017 0.000 1.004 306 E CA 1.659 58.076 56.400 0.028 0.000 0.805 306 E CB -0.168 29.559 29.700 0.044 0.000 0.744 306 E HN 0.591 nan 8.360 nan 0.000 0.451 307 R N 0.108 120.616 120.500 0.013 0.000 2.092 307 R HA 0.012 4.352 4.340 0.000 0.000 0.231 307 R C 0.964 177.267 176.300 0.005 0.000 1.119 307 R CA 0.553 56.659 56.100 0.009 0.000 0.970 307 R CB -0.151 30.154 30.300 0.008 0.000 0.864 307 R HN 0.135 nan 8.270 nan 0.000 0.440 308 I N 0.000 120.571 120.570 0.001 0.000 2.984 308 I HA 0.000 4.170 4.170 0.000 0.000 0.288 308 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 308 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 308 I HN 0.000 nan 8.210 nan 0.000 0.494