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_C 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 0.000 175.521 175.510 0.018 0.000 1.280 10 N CA 0.000 53.060 53.050 0.017 0.000 0.885 10 N CB 0.000 38.494 38.487 0.011 0.000 1.341 11 A N 2.269 125.101 122.820 0.020 0.000 2.786 11 A HA 0.665 4.985 4.320 0.000 0.000 0.346 11 A C -0.489 177.110 177.584 0.024 0.000 1.265 11 A CA -0.438 51.611 52.037 0.020 0.000 0.858 11 A CB 0.325 19.335 19.000 0.018 0.000 1.118 11 A HN 0.074 nan 8.150 nan 0.000 0.482 12 V N 2.672 122.602 119.914 0.026 0.000 2.498 12 V HA 0.206 4.326 4.120 0.000 0.000 0.279 12 V C 0.840 176.949 176.094 0.026 0.000 1.048 12 V CA 0.112 62.429 62.300 0.029 0.000 0.967 12 V CB 1.255 33.097 31.823 0.032 0.000 0.988 12 V HN 0.934 nan 8.190 nan 0.000 0.473 13 K N 1.791 122.207 120.400 0.026 0.000 2.286 13 K HA 0.194 4.514 4.320 0.000 0.000 0.203 13 K C 0.331 176.942 176.600 0.018 0.000 1.078 13 K CA 0.374 56.673 56.287 0.020 0.000 0.957 13 K CB 0.466 32.977 32.500 0.018 0.000 1.018 13 K HN 0.644 nan 8.250 nan 0.000 0.484 14 T N 1.657 116.225 114.554 0.023 0.000 2.824 14 T HA 0.417 4.767 4.350 0.000 0.000 0.280 14 T C -0.770 173.947 174.700 0.027 0.000 0.995 14 T CA -0.559 61.553 62.100 0.019 0.000 1.009 14 T CB 2.311 71.193 68.868 0.023 0.000 0.955 14 T HN -0.240 nan 8.240 nan 0.000 0.452 15 V N 3.542 123.466 119.914 0.017 0.000 2.487 15 V HA 0.359 4.479 4.120 0.000 0.000 0.298 15 V C -0.143 175.961 176.094 0.016 0.000 1.028 15 V CA -0.840 61.476 62.300 0.026 0.000 0.860 15 V CB 1.946 33.785 31.823 0.026 0.000 0.991 15 V HN 0.734 nan 8.190 nan 0.000 0.427 16 V N 5.938 125.871 119.914 0.032 0.000 2.432 16 V HA 0.316 4.436 4.120 0.000 0.000 0.271 16 V C -0.009 176.100 176.094 0.025 0.000 1.046 16 V CA -0.281 62.033 62.300 0.024 0.000 0.945 16 V CB 1.519 33.363 31.823 0.035 0.000 0.992 16 V HN 0.614 nan 8.190 nan 0.000 0.471 17 V N 7.904 127.822 119.914 0.007 0.000 2.284 17 V HA 0.314 4.434 4.120 0.000 0.000 0.274 17 V C -2.491 173.612 176.094 0.015 0.000 1.023 17 V CA -1.891 60.419 62.300 0.016 0.000 0.808 17 V CB 1.485 33.306 31.823 -0.004 0.000 1.035 17 V HN 0.726 nan 8.190 nan 0.000 0.445 18 P HA 0.345 nan 4.420 nan 0.000 0.275 18 P C 0.091 177.413 177.300 0.037 0.000 1.276 18 P CA 0.132 63.250 63.100 0.030 0.000 0.782 18 P CB 1.122 32.840 31.700 0.031 0.000 0.851 19 A N 3.338 126.176 122.820 0.030 0.000 2.610 19 A HA 0.543 4.863 4.320 0.000 0.000 0.290 19 A C 1.075 178.676 177.584 0.028 0.000 1.001 19 A CA 0.068 52.124 52.037 0.031 0.000 1.004 19 A CB -0.121 18.898 19.000 0.031 0.000 1.220 19 A HN 0.399 nan 8.150 nan 0.000 0.507 20 A N -0.426 122.413 122.820 0.032 0.000 2.503 20 A HA 0.581 4.901 4.320 0.000 0.000 0.263 20 A C 1.145 178.747 177.584 0.030 0.000 1.258 20 A CA 0.504 52.559 52.037 0.031 0.000 0.936 20 A CB -0.264 18.758 19.000 0.036 0.000 1.070 20 A HN 0.782 nan 8.150 nan 0.000 0.522 21 G N -1.016 107.803 108.800 0.032 0.000 2.621 21 G HA2 0.411 4.371 3.960 0.000 0.000 0.271 21 G HA3 0.411 4.371 3.960 0.000 0.000 0.271 21 G C 0.742 175.658 174.900 0.026 0.000 1.236 21 G CA -0.543 44.575 45.100 0.031 0.000 0.958 21 G HN 0.185 nan 8.290 nan 0.000 0.512 22 L N 0.360 121.598 121.223 0.025 0.000 2.313 22 L HA 0.153 4.493 4.340 0.000 0.000 0.214 22 L C 2.178 179.071 176.870 0.038 0.000 1.119 22 L CA 0.777 55.632 54.840 0.024 0.000 0.809 22 L CB -0.398 41.671 42.059 0.016 0.000 0.933 22 L HN 0.874 nan 8.230 nan 0.000 0.449 23 G N 0.732 109.566 108.800 0.058 0.000 2.273 23 G HA2 -0.352 3.608 3.960 0.000 0.000 0.280 23 G HA3 -0.352 3.608 3.960 0.000 0.000 0.280 23 G C 1.022 175.984 174.900 0.103 0.000 1.047 23 G CA 0.652 45.818 45.100 0.110 0.000 0.869 23 G HN 0.432 nan 8.290 nan 0.000 0.502 24 T N -1.972 112.612 114.554 0.050 0.000 2.721 24 T HA -0.208 4.142 4.350 0.000 0.000 0.268 24 T C 2.146 176.845 174.700 -0.000 0.000 1.038 24 T CA 1.636 63.749 62.100 0.022 0.000 1.145 24 T CB -0.265 68.603 68.868 0.001 0.000 0.858 24 T HN 0.547 nan 8.240 nan 0.000 0.459 25 R N -0.114 120.362 120.500 -0.040 0.000 2.241 25 R HA 0.076 4.416 4.340 0.000 0.000 0.224 25 R C 1.150 177.278 176.300 -0.287 0.000 1.101 25 R CA 0.951 56.944 56.100 -0.178 0.000 0.995 25 R CB -0.342 29.805 30.300 -0.256 0.000 0.870 25 R HN 0.526 nan 8.270 nan 0.000 0.463 26 F N 0.047 119.975 119.950 -0.037 0.000 2.661 26 F HA 0.232 4.759 4.527 0.000 0.000 0.306 26 F C 0.667 176.443 175.800 -0.039 0.000 1.094 26 F CA -0.429 57.541 58.000 -0.049 0.000 1.254 26 F CB 0.382 39.328 39.000 -0.091 0.000 1.040 26 F HN -0.195 nan 8.300 nan 0.000 0.562 27 L N 2.788 124.071 121.223 0.101 0.000 2.461 27 L HA 0.095 4.435 4.340 0.000 0.000 0.272 27 L C -0.734 176.164 176.870 0.046 0.000 1.197 27 L CA -1.122 53.755 54.840 0.061 0.000 0.836 27 L CB 0.426 42.503 42.059 0.030 0.000 1.105 27 L HN -0.047 nan 8.230 nan 0.000 0.477 28 P HA 0.021 nan 4.420 nan 0.000 0.245 28 P C 0.970 178.288 177.300 0.030 0.000 1.206 28 P CA 0.397 63.514 63.100 0.030 0.000 0.781 28 P CB 0.356 32.068 31.700 0.020 0.000 0.994 29 A N 1.303 124.149 122.820 0.044 0.000 1.908 29 A HA -0.158 4.162 4.320 0.000 0.000 0.218 29 A C 2.128 179.711 177.584 -0.003 0.000 1.181 29 A CA 2.385 54.434 52.037 0.020 0.000 0.627 29 A CB -1.824 17.188 19.000 0.022 0.000 0.818 29 A HN 0.397 nan 8.150 nan 0.000 0.445 30 T N -1.950 112.616 114.554 0.020 0.000 3.163 30 T HA 0.020 4.370 4.350 0.000 0.000 0.260 30 T C 1.483 176.185 174.700 0.002 0.000 1.156 30 T CA 1.079 63.179 62.100 0.001 0.000 1.072 30 T CB -0.178 68.712 68.868 0.037 0.000 0.937 30 T HN 0.602 nan 8.240 nan 0.000 0.528 31 K N 1.911 122.314 120.400 0.006 0.000 2.063 31 K HA -0.180 4.140 4.320 0.000 0.000 0.208 31 K C 2.161 178.759 176.600 -0.003 0.000 1.048 31 K CA 1.990 58.279 56.287 0.004 0.000 0.928 31 K CB -0.250 32.252 32.500 0.004 0.000 0.713 31 K HN 0.565 nan 8.250 nan 0.000 0.442 32 T N -3.124 111.424 114.554 -0.010 0.000 2.975 32 T HA 0.230 4.580 4.350 0.000 0.000 0.261 32 T C 0.075 174.760 174.700 -0.025 0.000 0.984 32 T CA -0.554 61.538 62.100 -0.013 0.000 0.911 32 T CB 0.632 69.494 68.868 -0.011 0.000 1.127 32 T HN -0.097 nan 8.240 nan 0.000 0.514 33 V N 3.754 123.644 119.914 -0.040 0.000 2.398 33 V HA 0.506 4.626 4.120 0.000 0.000 0.286 33 V C -2.632 173.410 176.094 -0.087 0.000 1.026 33 V CA -2.232 60.026 62.300 -0.069 0.000 0.868 33 V CB 1.482 33.247 31.823 -0.096 0.000 0.982 33 V HN 0.188 nan 8.190 nan 0.000 0.443 34 P HA 0.217 nan 4.420 nan 0.000 0.281 34 P C 0.540 177.741 177.300 -0.165 0.000 1.252 34 P CA -0.571 62.476 63.100 -0.089 0.000 0.778 34 P CB 0.620 32.286 31.700 -0.058 0.000 0.895 35 K N 2.471 122.765 120.400 -0.178 0.000 2.280 35 K HA -0.184 4.136 4.320 0.000 0.000 0.202 35 K C 0.627 177.066 176.600 -0.269 0.000 1.047 35 K CA 1.679 57.772 56.287 -0.325 0.000 0.942 35 K CB -0.267 32.110 32.500 -0.205 0.000 0.739 35 K HN 0.202 nan 8.250 nan 0.000 0.457 36 E N 0.804 120.917 120.200 -0.145 0.000 2.418 36 E HA -0.001 4.349 4.350 0.000 0.000 0.197 36 E C 1.222 177.732 176.600 -0.150 0.000 1.026 36 E CA 0.648 56.988 56.400 -0.101 0.000 0.862 36 E CB 0.073 29.755 29.700 -0.030 0.000 0.799 36 E HN 0.360 nan 8.360 nan 0.000 0.518 37 L N 0.131 121.236 121.223 -0.198 0.000 2.693 37 L HA 0.228 4.568 4.340 0.000 0.000 0.235 37 L C 0.008 176.732 176.870 -0.243 0.000 1.127 37 L CA -0.308 54.391 54.840 -0.234 0.000 0.914 37 L CB 0.153 42.096 42.059 -0.194 0.000 1.193 37 L HN 0.049 nan 8.230 nan 0.000 0.502 38 L N 2.646 123.683 121.223 -0.309 0.000 2.490 38 L HA 0.130 4.470 4.340 0.000 0.000 0.274 38 L C -1.925 174.863 176.870 -0.135 0.000 1.201 38 L CA -1.576 53.058 54.840 -0.343 0.000 0.869 38 L CB -0.168 41.417 42.059 -0.790 0.000 1.123 38 L HN -0.151 nan 8.230 nan 0.000 0.484 39 P HA 0.066 nan 4.420 nan 0.000 0.276 39 P C -0.578 176.795 177.300 0.121 0.000 1.235 39 P CA -0.206 62.903 63.100 0.014 0.000 0.772 39 P CB 1.177 32.867 31.700 -0.016 0.000 0.871 40 V N 5.713 125.625 119.914 -0.003 0.000 2.284 40 V HA 0.045 4.166 4.120 0.000 0.000 0.260 40 V C 1.415 177.420 176.094 -0.148 0.000 1.084 40 V CA 0.204 62.433 62.300 -0.118 0.000 0.894 40 V CB -0.017 31.653 31.823 -0.255 0.000 1.119 40 V HN 0.580 nan 8.190 nan 0.000 0.484 41 V N 3.186 123.021 119.914 -0.131 0.000 0.626 41 V HA -0.359 3.762 4.120 0.000 0.000 0.092 41 V C 1.277 177.298 176.094 -0.122 0.000 1.542 41 V CA 2.196 64.415 62.300 -0.136 0.000 3.297 41 V CB -1.257 30.527 31.823 -0.066 0.000 0.565 41 V HN 1.016 nan 8.190 nan 0.000 0.574 42 D N -1.572 118.787 120.400 -0.068 0.000 2.497 42 D HA 0.232 4.873 4.640 0.000 0.000 0.256 42 D C 0.226 176.508 176.300 -0.030 0.000 1.273 42 D CA 0.915 54.892 54.000 -0.038 0.000 0.812 42 D CB 0.455 41.261 40.800 0.009 0.000 1.190 42 D HN 0.614 nan 8.370 nan 0.000 0.524 43 T N 2.562 117.082 114.554 -0.058 0.000 2.779 43 T HA 0.544 4.894 4.350 0.000 0.000 0.280 43 T C -2.789 171.842 174.700 -0.116 0.000 0.987 43 T CA -1.410 60.645 62.100 -0.074 0.000 0.966 43 T CB 2.254 71.078 68.868 -0.073 0.000 0.933 43 T HN -0.119 nan 8.240 nan 0.000 0.442 44 P HA 0.162 nan 4.420 nan 0.000 0.269 44 P C 1.171 178.392 177.300 -0.131 0.000 1.215 44 P CA -0.153 62.831 63.100 -0.194 0.000 0.780 44 P CB 0.452 31.926 31.700 -0.376 0.000 0.898 45 G N 1.584 110.331 108.800 -0.089 0.000 2.422 45 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 45 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 45 G C 1.403 176.303 174.900 -0.000 0.000 1.140 45 G CA 0.120 45.200 45.100 -0.034 0.000 0.775 45 G HN 0.520 nan 8.290 nan 0.000 0.545 46 I N 0.216 120.784 120.570 -0.002 0.000 2.264 46 I HA -0.159 4.011 4.170 0.000 0.000 0.248 46 I C 2.662 178.890 176.117 0.186 0.000 1.111 46 I CA 1.825 63.188 61.300 0.105 0.000 1.382 46 I CB -0.028 38.070 38.000 0.164 0.000 1.060 46 I HN 0.367 nan 8.210 nan 0.000 0.418 47 E N 0.623 120.856 120.200 0.054 0.000 2.106 47 E HA -0.208 4.142 4.350 0.000 0.000 0.192 47 E C 2.256 178.908 176.600 0.087 0.000 0.984 47 E CA 0.957 57.405 56.400 0.080 0.000 0.806 47 E CB -0.034 29.671 29.700 0.009 0.000 0.750 47 E HN 0.536 nan 8.360 nan 0.000 0.458 48 L N 0.132 121.376 121.223 0.036 0.000 2.093 48 L HA -0.136 4.204 4.340 0.000 0.000 0.208 48 L C 2.350 179.259 176.870 0.066 0.000 1.085 48 L CA 0.393 55.252 54.840 0.031 0.000 0.755 48 L CB -0.267 41.779 42.059 -0.021 0.000 0.904 48 L HN 0.203 nan 8.230 nan 0.000 0.435 49 I N 0.391 121.009 120.570 0.080 0.000 2.252 49 I HA -0.218 3.952 4.170 0.000 0.000 0.245 49 I C 2.719 178.896 176.117 0.101 0.000 1.102 49 I CA 1.445 62.795 61.300 0.084 0.000 1.385 49 I CB -0.651 37.398 38.000 0.082 0.000 1.064 49 I HN 0.121 nan 8.210 nan 0.000 0.414 50 A N 0.201 123.114 122.820 0.156 0.000 1.908 50 A HA -0.211 4.110 4.320 0.000 0.000 0.218 50 A C 2.505 180.170 177.584 0.134 0.000 1.181 50 A CA 2.092 54.239 52.037 0.183 0.000 0.627 50 A CB -1.149 18.088 19.000 0.396 0.000 0.818 50 A HN 0.423 nan 8.150 nan 0.000 0.445 51 A N -0.621 122.270 122.820 0.118 0.000 1.930 51 A HA -0.154 4.166 4.320 0.000 0.000 0.217 51 A C 2.025 179.651 177.584 0.070 0.000 1.175 51 A CA 1.735 53.824 52.037 0.087 0.000 0.627 51 A CB -0.477 18.567 19.000 0.073 0.000 0.815 51 A HN 0.688 nan 8.150 nan 0.000 0.443 52 E N -0.164 120.076 120.200 0.068 0.000 2.150 52 E HA -0.068 4.282 4.350 0.000 0.000 0.193 52 E C 2.036 178.666 176.600 0.049 0.000 0.985 52 E CA 0.857 57.290 56.400 0.055 0.000 0.814 52 E CB -0.201 29.528 29.700 0.049 0.000 0.752 52 E HN 0.544 nan 8.360 nan 0.000 0.466 53 A N 1.047 123.899 122.820 0.054 0.000 1.929 53 A HA 0.014 4.334 4.320 0.000 0.000 0.216 53 A C 2.351 179.960 177.584 0.043 0.000 1.176 53 A CA 1.407 53.471 52.037 0.046 0.000 0.628 53 A CB -0.559 18.466 19.000 0.042 0.000 0.816 53 A HN 0.383 nan 8.150 nan 0.000 0.444 54 A N -0.465 122.386 122.820 0.050 0.000 1.930 54 A HA -0.148 4.172 4.320 0.000 0.000 0.217 54 A C 1.968 179.576 177.584 0.040 0.000 1.175 54 A CA 1.637 53.702 52.037 0.046 0.000 0.627 54 A CB -0.467 18.567 19.000 0.057 0.000 0.815 54 A HN 0.623 nan 8.150 nan 0.000 0.443 55 E N -0.802 119.423 120.200 0.042 0.000 2.153 55 E HA -0.169 4.181 4.350 0.000 0.000 0.194 55 E C 1.706 178.325 176.600 0.031 0.000 0.988 55 E CA 1.025 57.447 56.400 0.037 0.000 0.811 55 E CB -0.105 29.618 29.700 0.040 0.000 0.746 55 E HN 0.487 nan 8.360 nan 0.000 0.466 56 L N -0.692 120.550 121.223 0.032 0.000 2.478 56 L HA 0.086 4.427 4.340 0.000 0.000 0.223 56 L C 1.245 178.130 176.870 0.026 0.000 1.140 56 L CA 1.658 56.514 54.840 0.028 0.000 0.842 56 L CB 0.317 42.394 42.059 0.030 0.000 0.953 56 L HN 0.266 nan 8.230 nan 0.000 0.452 57 G N -1.810 107.006 108.800 0.027 0.000 2.159 57 G HA2 -0.170 3.790 3.960 0.000 0.000 0.227 57 G HA3 -0.170 3.790 3.960 0.000 0.000 0.227 57 G C 0.490 175.404 174.900 0.024 0.000 0.986 57 G CA 0.081 45.195 45.100 0.024 0.000 0.651 57 G HN 0.798 nan 8.290 nan 0.000 0.523 58 A N 0.109 122.945 122.820 0.026 0.000 2.425 58 A HA 0.710 5.030 4.320 0.000 0.000 0.242 58 A C 1.503 179.100 177.584 0.021 0.000 1.077 58 A CA 1.563 53.614 52.037 0.023 0.000 0.781 58 A CB 0.452 19.466 19.000 0.024 0.000 1.020 58 A HN 1.616 nan 8.150 nan 0.000 0.494 59 T N -1.429 113.134 114.554 0.015 0.000 3.003 59 T HA 0.323 4.673 4.350 0.000 0.000 0.261 59 T C 0.477 175.180 174.700 0.005 0.000 1.003 59 T CA -0.003 62.105 62.100 0.013 0.000 0.917 59 T CB -0.053 68.822 68.868 0.012 0.000 1.084 59 T HN 0.758 nan 8.240 nan 0.000 0.522 60 R N 0.010 120.509 120.500 -0.003 0.000 2.604 60 R HA 0.597 4.937 4.340 0.000 0.000 0.270 60 R C -2.398 173.880 176.300 -0.037 0.000 1.052 60 R CA -0.839 55.248 56.100 -0.021 0.000 0.902 60 R CB 1.822 32.112 30.300 -0.017 0.000 1.233 60 R HN 0.222 nan 8.270 nan 0.000 0.455 61 L N 2.827 124.001 121.223 -0.080 0.000 2.319 61 L HA 0.540 4.880 4.340 0.000 0.000 0.281 61 L C -0.530 176.271 176.870 -0.116 0.000 1.005 61 L CA -0.096 54.677 54.840 -0.111 0.000 0.828 61 L CB 1.649 43.579 42.059 -0.215 0.000 1.227 61 L HN 0.778 nan 8.230 nan 0.000 0.415 62 A N 6.803 129.582 122.820 -0.068 0.000 2.666 62 A HA 0.502 4.822 4.320 0.000 0.000 0.312 62 A C -0.084 177.464 177.584 -0.060 0.000 1.471 62 A CA -0.292 51.712 52.037 -0.056 0.000 1.134 62 A CB -0.826 18.160 19.000 -0.023 0.000 1.129 62 A HN 0.650 nan 8.150 nan 0.000 0.539 63 I N 4.202 124.718 120.570 -0.090 0.000 2.322 63 I HA 0.120 4.291 4.170 0.000 0.000 0.292 63 I C -0.222 175.874 176.117 -0.035 0.000 1.060 63 I CA -0.476 60.779 61.300 -0.075 0.000 1.309 63 I CB 0.614 38.541 38.000 -0.122 0.000 1.415 63 I HN 0.398 nan 8.210 nan 0.000 0.492 64 I N 5.613 126.175 120.570 -0.013 0.000 2.436 64 I HA 0.146 4.316 4.170 0.000 0.000 0.289 64 I C 0.637 176.760 176.117 0.010 0.000 1.083 64 I CA 0.514 61.815 61.300 0.001 0.000 1.372 64 I CB 0.142 38.150 38.000 0.012 0.000 1.408 64 I HN 0.543 nan 8.210 nan 0.000 0.516 65 T N 4.810 119.371 114.554 0.011 0.000 2.910 65 T HA 0.864 5.214 4.350 0.000 0.000 0.287 65 T C -0.533 174.180 174.700 0.022 0.000 1.050 65 T CA -0.430 61.681 62.100 0.018 0.000 1.011 65 T CB 2.003 70.882 68.868 0.018 0.000 1.195 65 T HN 0.739 nan 8.240 nan 0.000 0.540 66 A N 1.725 124.558 122.820 0.021 0.000 2.354 66 A HA 0.760 5.081 4.320 0.000 0.000 0.321 66 A C -1.979 175.615 177.584 0.017 0.000 1.125 66 A CA -1.645 50.404 52.037 0.020 0.000 0.799 66 A CB 0.808 19.819 19.000 0.018 0.000 1.293 66 A HN 0.624 nan 8.150 nan 0.000 0.452 67 P HA -0.124 nan 4.420 nan 0.000 0.215 67 P C 0.587 177.893 177.300 0.011 0.000 1.153 67 P CA 1.349 64.456 63.100 0.012 0.000 0.853 67 P CB 0.118 31.824 31.700 0.010 0.000 0.788 68 N N -0.756 117.950 118.700 0.009 0.000 2.515 68 N HA -0.017 4.723 4.740 0.000 0.000 0.191 68 N C 0.324 175.838 175.510 0.008 0.000 1.182 68 N CA 0.617 53.671 53.050 0.007 0.000 0.879 68 N CB -0.256 38.234 38.487 0.005 0.000 0.984 68 N HN 0.281 nan 8.380 nan 0.000 0.453 69 K N 0.035 120.442 120.400 0.012 0.000 3.167 69 K HA 0.366 4.686 4.320 0.000 0.000 0.208 69 K C 0.669 177.283 176.600 0.024 0.000 1.159 69 K CA -0.277 56.018 56.287 0.013 0.000 1.018 69 K CB 0.815 33.323 32.500 0.013 0.000 0.927 69 K HN -0.056 nan 8.250 nan 0.000 0.476 70 A N 0.707 123.542 122.820 0.024 0.000 2.076 70 A HA -0.121 4.199 4.320 0.000 0.000 0.220 70 A C 2.076 179.690 177.584 0.049 0.000 1.160 70 A CA 1.948 54.005 52.037 0.033 0.000 0.653 70 A CB -0.571 18.444 19.000 0.026 0.000 0.801 70 A HN 0.550 nan 8.150 nan 0.000 0.455 71 G N -0.700 108.126 108.800 0.042 0.000 2.443 71 G HA2 -0.041 3.920 3.960 0.000 0.000 0.219 71 G HA3 -0.041 3.920 3.960 0.000 0.000 0.219 71 G C 1.429 176.388 174.900 0.098 0.000 1.131 71 G CA 1.040 46.173 45.100 0.055 0.000 0.775 71 G HN 0.314 nan 8.290 nan 0.000 0.547 72 V N 0.695 120.665 119.914 0.093 0.000 2.255 72 V HA -0.172 3.948 4.120 0.000 0.000 0.247 72 V C 2.659 178.919 176.094 0.277 0.000 1.051 72 V CA 1.805 64.198 62.300 0.154 0.000 1.018 72 V CB -0.543 31.342 31.823 0.104 0.000 0.641 72 V HN 0.378 nan 8.190 nan 0.000 0.445 73 L N 0.776 122.113 121.223 0.190 0.000 1.994 73 L HA -0.068 4.272 4.340 0.000 0.000 0.208 73 L C 2.481 179.501 176.870 0.249 0.000 1.071 73 L CA 2.368 57.331 54.840 0.203 0.000 0.745 73 L CB -0.963 41.154 42.059 0.097 0.000 0.892 73 L HN 0.228 nan 8.230 nan 0.000 0.431 74 A N -1.406 121.509 122.820 0.157 0.000 1.986 74 A HA -0.349 3.971 4.320 0.000 0.000 0.220 74 A C 2.227 179.864 177.584 0.088 0.000 1.171 74 A CA 1.938 54.038 52.037 0.105 0.000 0.640 74 A CB -1.210 17.828 19.000 0.064 0.000 0.811 74 A HN 0.769 nan 8.150 nan 0.000 0.451 75 H N -1.852 117.234 119.070 0.027 0.000 2.457 75 H HA -0.091 4.465 4.556 0.000 0.000 0.297 75 H C 0.860 176.015 175.328 -0.290 0.000 1.092 75 H CA 1.713 57.671 56.048 -0.150 0.000 1.309 75 H CB -0.229 29.387 29.762 -0.244 0.000 1.382 75 H HN 0.505 nan 8.280 nan 0.000 0.535 76 F N 0.739 120.699 119.950 0.016 0.000 2.693 76 F HA 0.172 4.699 4.527 0.000 0.000 0.303 76 F C 0.482 176.260 175.800 -0.037 0.000 1.097 76 F CA -0.102 57.886 58.000 -0.019 0.000 1.330 76 F CB 0.197 39.218 39.000 0.035 0.000 1.067 76 F HN 0.268 nan 8.300 nan 0.000 0.565 77 E N 0.288 120.528 120.200 0.066 0.000 2.312 77 E HA 0.319 4.669 4.350 0.000 0.000 0.267 77 E C -0.383 176.205 176.600 -0.019 0.000 0.894 77 E CA -1.248 55.175 56.400 0.038 0.000 0.773 77 E CB 1.515 31.247 29.700 0.054 0.000 1.241 77 E HN 0.093 nan 8.360 nan 0.000 0.432 78 R N 1.028 121.519 120.500 -0.014 0.000 2.583 78 R HA -0.009 4.331 4.340 0.000 0.000 0.274 78 R C -0.690 175.595 176.300 -0.026 0.000 0.998 78 R CA 0.388 56.472 56.100 -0.026 0.000 1.081 78 R CB 0.528 30.820 30.300 -0.013 0.000 0.940 78 R HN 0.482 nan 8.270 nan 0.000 0.413 79 S N 2.811 118.489 115.700 -0.036 0.000 2.457 79 S HA 0.137 4.607 4.470 0.000 0.000 0.216 79 S C 0.666 175.254 174.600 -0.021 0.000 1.392 79 S CA -0.632 57.551 58.200 -0.028 0.000 1.102 79 S CB 0.723 63.899 63.200 -0.039 0.000 1.114 79 S HN 0.781 nan 8.310 nan 0.000 0.484 80 S N 3.056 118.748 115.700 -0.014 0.000 2.404 80 S HA -0.229 4.242 4.470 0.000 0.000 0.230 80 S C 1.696 176.290 174.600 -0.010 0.000 1.046 80 S CA 2.009 60.203 58.200 -0.010 0.000 1.135 80 S CB -0.500 62.696 63.200 -0.006 0.000 1.056 80 S HN 0.855 nan 8.310 nan 0.000 0.426 81 E N 0.164 120.360 120.200 -0.008 0.000 2.160 81 E HA -0.158 4.193 4.350 0.000 0.000 0.195 81 E C 1.993 178.589 176.600 -0.008 0.000 0.991 81 E CA 0.864 57.260 56.400 -0.006 0.000 0.810 81 E CB -0.156 29.541 29.700 -0.004 0.000 0.742 81 E HN 0.316 nan 8.360 nan 0.000 0.466 82 L N 0.894 122.111 121.223 -0.011 0.000 2.109 82 L HA -0.092 4.248 4.340 0.000 0.000 0.207 82 L C 1.701 178.564 176.870 -0.013 0.000 1.086 82 L CA 1.746 56.578 54.840 -0.012 0.000 0.760 82 L CB -0.144 41.905 42.059 -0.017 0.000 0.910 82 L HN 0.038 nan 8.230 nan 0.000 0.437 83 E N -0.413 119.777 120.200 -0.016 0.000 2.072 83 E HA -0.233 4.117 4.350 0.000 0.000 0.191 83 E C 2.038 178.632 176.600 -0.010 0.000 0.985 83 E CA 1.391 57.782 56.400 -0.015 0.000 0.801 83 E CB -0.049 29.641 29.700 -0.017 0.000 0.750 83 E HN 0.579 nan 8.360 nan 0.000 0.452 84 E N -0.158 120.037 120.200 -0.008 0.000 2.110 84 E HA -0.144 4.206 4.350 0.000 0.000 0.193 84 E C 1.987 178.584 176.600 -0.004 0.000 0.988 84 E CA 1.559 57.956 56.400 -0.005 0.000 0.804 84 E CB 0.082 29.779 29.700 -0.005 0.000 0.745 84 E HN 0.143 nan 8.360 nan 0.000 0.458 85 T N 0.711 115.262 114.554 -0.005 0.000 2.857 85 T HA -0.047 4.303 4.350 0.000 0.000 0.266 85 T C 1.780 176.479 174.700 -0.002 0.000 1.048 85 T CA 0.704 62.802 62.100 -0.003 0.000 1.139 85 T CB -0.051 68.816 68.868 -0.003 0.000 0.874 85 T HN 0.084 nan 8.240 nan 0.000 0.455 86 L N -0.035 121.186 121.223 -0.004 0.000 2.313 86 L HA 0.057 4.398 4.340 0.000 0.000 0.214 86 L C 2.479 179.348 176.870 -0.002 0.000 1.119 86 L CA 0.352 55.191 54.840 -0.002 0.000 0.809 86 L CB -0.485 41.572 42.059 -0.004 0.000 0.933 86 L HN 0.190 nan 8.230 nan 0.000 0.449 87 M N -0.469 119.129 119.600 -0.003 0.000 2.098 87 M HA -0.122 4.358 4.480 0.000 0.000 0.262 87 M C 2.277 178.577 176.300 -0.001 0.000 1.072 87 M CA 1.490 56.788 55.300 -0.003 0.000 1.133 87 M CB -0.898 31.700 32.600 -0.003 0.000 1.344 87 M HN 0.126 nan 8.290 nan 0.000 0.414 88 E N 0.368 120.567 120.200 -0.001 0.000 2.108 88 E HA -0.246 4.104 4.350 0.000 0.000 0.203 88 E C 1.974 178.575 176.600 0.000 0.000 1.022 88 E CA 1.614 58.014 56.400 -0.000 0.000 0.823 88 E CB -0.310 29.389 29.700 -0.000 0.000 0.744 88 E HN 0.531 nan 8.360 nan 0.000 0.456 89 R N -0.875 119.625 120.500 0.001 0.000 2.275 89 R HA 0.089 4.429 4.340 0.000 0.000 0.199 89 R C 1.422 177.723 176.300 0.002 0.000 0.989 89 R CA 0.576 56.677 56.100 0.002 0.000 1.016 89 R CB 0.083 30.385 30.300 0.003 0.000 0.918 89 R HN 0.218 nan 8.270 nan 0.000 0.473 90 G N 1.832 110.632 108.800 0.001 0.000 2.246 90 G HA2 -0.270 3.691 3.960 0.000 0.000 0.273 90 G HA3 -0.270 3.691 3.960 0.000 0.000 0.273 90 G C -0.188 174.713 174.900 0.001 0.000 1.055 90 G CA -0.102 44.998 45.100 0.001 0.000 0.851 90 G HN 0.085 nan 8.290 nan 0.000 0.500 91 K N 1.256 121.657 120.400 0.002 0.000 2.307 91 K HA 0.246 4.566 4.320 0.000 0.000 0.240 91 K C 1.875 178.476 176.600 0.001 0.000 1.214 91 K CA 0.579 56.868 56.287 0.003 0.000 1.149 91 K CB -0.118 32.385 32.500 0.005 0.000 1.668 91 K HN 0.475 nan 8.250 nan 0.000 0.314 92 T N -0.714 113.841 114.554 0.001 0.000 2.746 92 T HA -0.164 4.186 4.350 0.000 0.000 0.267 92 T C 1.094 175.794 174.700 -0.000 0.000 1.039 92 T CA 1.551 63.651 62.100 -0.001 0.000 1.142 92 T CB -0.053 68.815 68.868 -0.001 0.000 0.866 92 T HN 0.381 nan 8.240 nan 0.000 0.444 93 D N 1.652 122.053 120.400 0.002 0.000 2.178 93 D HA -0.105 4.535 4.640 0.000 0.000 0.202 93 D C 2.177 178.480 176.300 0.005 0.000 0.974 93 D CA 0.606 54.608 54.000 0.004 0.000 0.841 93 D CB -0.532 40.272 40.800 0.007 0.000 0.953 93 D HN 0.220 nan 8.370 nan 0.000 0.478 94 Q N 0.750 120.553 119.800 0.005 0.000 2.124 94 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 94 Q C 2.686 178.681 176.000 -0.008 0.000 0.977 94 Q CA 1.274 57.079 55.803 0.004 0.000 0.850 94 Q CB -0.957 27.785 28.738 0.006 0.000 0.901 94 Q HN 0.542 nan 8.270 nan 0.000 0.429 95 V N -1.276 118.632 119.914 -0.010 0.000 2.358 95 V HA -0.199 3.921 4.120 0.000 0.000 0.246 95 V C 1.869 177.950 176.094 -0.022 0.000 1.047 95 V CA 1.798 64.088 62.300 -0.017 0.000 1.035 95 V CB -0.655 31.160 31.823 -0.013 0.000 0.658 95 V HN 0.187 nan 8.190 nan 0.000 0.452 96 E N 0.505 120.696 120.200 -0.015 0.000 2.106 96 E HA -0.077 4.273 4.350 0.000 0.000 0.192 96 E C 2.227 178.814 176.600 -0.023 0.000 0.984 96 E CA 1.676 58.066 56.400 -0.016 0.000 0.806 96 E CB -0.290 29.406 29.700 -0.007 0.000 0.750 96 E HN 0.662 nan 8.360 nan 0.000 0.458 97 I N 1.559 122.119 120.570 -0.017 0.000 2.151 97 I HA -0.273 3.897 4.170 0.000 0.000 0.243 97 I C 2.523 178.609 176.117 -0.051 0.000 1.080 97 I CA 1.254 62.543 61.300 -0.018 0.000 1.339 97 I CB -0.442 37.560 38.000 0.002 0.000 1.039 97 I HN 0.220 nan 8.210 nan 0.000 0.409 98 I N -1.810 118.719 120.570 -0.068 0.000 3.564 98 I HA -0.026 4.144 4.170 0.000 0.000 0.294 98 I C 1.997 178.023 176.117 -0.153 0.000 1.289 98 I CA 0.821 62.046 61.300 -0.125 0.000 1.325 98 I CB -0.271 37.667 38.000 -0.102 0.000 1.039 98 I HN 0.089 nan 8.210 nan 0.000 0.474 99 R N 0.610 121.049 120.500 -0.103 0.000 2.307 99 R HA 0.176 4.516 4.340 0.000 0.000 0.200 99 R C 2.097 178.352 176.300 -0.075 0.000 0.893 99 R CA -0.020 56.030 56.100 -0.083 0.000 1.042 99 R CB 0.000 30.273 30.300 -0.045 0.000 1.059 99 R HN 0.245 nan 8.270 nan 0.000 0.530 100 R N 1.938 122.393 120.500 -0.075 0.000 2.094 100 R HA -0.164 4.176 4.340 0.000 0.000 0.239 100 R C 2.039 178.313 176.300 -0.043 0.000 1.137 100 R CA 2.143 58.216 56.100 -0.046 0.000 0.943 100 R CB -0.500 29.780 30.300 -0.033 0.000 0.850 100 R HN 0.185 nan 8.270 nan 0.000 0.433 101 A N 0.256 122.998 122.820 -0.130 0.000 1.883 101 A HA -0.113 4.207 4.320 0.000 0.000 0.217 101 A C 2.443 180.060 177.584 0.055 0.000 1.186 101 A CA 2.003 53.953 52.037 -0.144 0.000 0.624 101 A CB -1.226 17.419 19.000 -0.593 0.000 0.822 101 A HN 0.581 nan 8.150 nan 0.000 0.444 102 A N -0.161 122.659 122.820 0.001 0.000 1.933 102 A HA -0.169 4.151 4.320 0.000 0.000 0.218 102 A C 1.687 179.323 177.584 0.085 0.000 1.175 102 A CA 1.922 54.017 52.037 0.097 0.000 0.628 102 A CB -0.565 18.453 19.000 0.030 0.000 0.814 102 A HN 0.471 nan 8.150 nan 0.000 0.444 103 D N -0.125 120.302 120.400 0.045 0.000 2.224 103 D HA -0.048 4.592 4.640 0.000 0.000 0.205 103 D C 1.868 178.203 176.300 0.058 0.000 0.965 103 D CA 0.640 54.664 54.000 0.041 0.000 0.852 103 D CB -0.249 40.563 40.800 0.020 0.000 0.947 103 D HN 0.457 nan 8.370 nan 0.000 0.494 104 L N -0.377 120.895 121.223 0.083 0.000 2.027 104 L HA 0.056 4.396 4.340 0.000 0.000 0.206 104 L C 1.140 178.067 176.870 0.095 0.000 1.074 104 L CA 0.781 55.677 54.840 0.093 0.000 0.745 104 L CB 0.203 42.341 42.059 0.132 0.000 0.898 104 L HN 0.027 nan 8.230 nan 0.000 0.433 105 I N -1.970 118.674 120.570 0.122 0.000 2.947 105 I HA 0.150 4.320 4.170 0.000 0.000 0.301 105 I C -1.191 174.967 176.117 0.068 0.000 1.453 105 I CA -0.809 60.538 61.300 0.077 0.000 0.984 105 I CB 1.800 39.839 38.000 0.063 0.000 1.333 105 I HN -0.172 nan 8.210 nan 0.000 0.475 106 K N 4.567 124.980 120.400 0.021 0.000 2.276 106 K HA 0.590 4.910 4.320 0.000 0.000 0.285 106 K C -0.570 175.993 176.600 -0.062 0.000 1.062 106 K CA -0.451 55.839 56.287 0.004 0.000 0.918 106 K CB 1.505 34.009 32.500 0.007 0.000 1.055 106 K HN 0.554 nan 8.250 nan 0.000 0.477 107 A N 3.132 125.892 122.820 -0.099 0.000 2.301 107 A HA 0.388 4.709 4.320 0.000 0.000 0.298 107 A C -0.284 177.231 177.584 -0.114 0.000 1.185 107 A CA -0.634 51.274 52.037 -0.216 0.000 0.830 107 A CB 0.714 19.460 19.000 -0.423 0.000 1.112 107 A HN 0.466 nan 8.150 nan 0.000 0.508 108 V N 5.854 125.702 119.914 -0.110 0.000 2.409 108 V HA 0.405 4.525 4.120 0.000 0.000 0.291 108 V C -2.192 173.863 176.094 -0.064 0.000 1.020 108 V CA -1.471 60.790 62.300 -0.065 0.000 0.848 108 V CB 1.680 33.472 31.823 -0.051 0.000 0.990 108 V HN 0.856 nan 8.190 nan 0.000 0.430 109 P HA 0.396 nan 4.420 nan 0.000 0.278 109 P C -1.090 176.194 177.300 -0.026 0.000 1.238 109 P CA -0.314 62.767 63.100 -0.031 0.000 0.794 109 P CB 1.542 33.235 31.700 -0.011 0.000 0.955 110 V N 2.304 122.205 119.914 -0.022 0.000 2.532 110 V HA 0.225 4.346 4.120 0.000 0.000 0.294 110 V C 0.039 176.129 176.094 -0.007 0.000 1.036 110 V CA -0.439 61.849 62.300 -0.020 0.000 0.876 110 V CB 1.685 33.492 31.823 -0.027 0.000 1.012 110 V HN 0.487 nan 8.190 nan 0.000 0.432 111 T N 4.396 118.949 114.554 -0.001 0.000 2.869 111 T HA 0.322 4.673 4.350 0.000 0.000 0.295 111 T C -0.119 174.596 174.700 0.026 0.000 0.987 111 T CA -0.051 62.056 62.100 0.012 0.000 1.109 111 T CB 1.067 69.942 68.868 0.011 0.000 0.932 111 T HN 0.724 nan 8.240 nan 0.000 0.518 112 Q N 2.747 122.573 119.800 0.042 0.000 2.454 112 Q HA 0.138 4.478 4.340 0.000 0.000 0.255 112 Q C 0.022 176.056 176.000 0.058 0.000 1.034 112 Q CA -0.590 55.261 55.803 0.080 0.000 0.736 112 Q CB 0.635 29.438 28.738 0.108 0.000 1.210 112 Q HN 0.600 nan 8.270 nan 0.000 0.500 113 D N 2.710 123.141 120.400 0.052 0.000 2.149 113 D HA -0.146 4.495 4.640 0.000 0.000 0.194 113 D C -0.336 175.972 176.300 0.013 0.000 1.001 113 D CA 1.605 55.621 54.000 0.027 0.000 0.849 113 D CB 0.427 41.239 40.800 0.021 0.000 0.939 113 D HN 0.477 nan 8.370 nan 0.000 0.449 114 K N 0.278 120.680 120.400 0.004 0.000 2.468 114 K HA 0.290 4.610 4.320 0.000 0.000 0.252 114 K C -2.674 173.902 176.600 -0.040 0.000 0.932 114 K CA -1.782 54.489 56.287 -0.026 0.000 0.794 114 K CB 2.722 35.190 32.500 -0.054 0.000 1.241 114 K HN -0.214 nan 8.250 nan 0.000 0.428 115 P HA 0.057 nan 4.420 nan 0.000 0.238 115 P C 0.257 177.524 177.300 -0.055 0.000 1.729 115 P CA 0.017 63.107 63.100 -0.017 0.000 1.055 115 P CB -0.160 31.538 31.700 -0.004 0.000 1.980 116 L N 0.194 121.338 121.223 -0.131 0.000 2.551 116 L HA 0.174 4.515 4.340 0.000 0.000 0.228 116 L C 1.281 178.106 176.870 -0.076 0.000 1.153 116 L CA 0.696 55.412 54.840 -0.206 0.000 0.851 116 L CB -0.741 40.970 42.059 -0.579 0.000 0.959 116 L HN 0.428 nan 8.230 nan 0.000 0.451 117 G N -0.875 107.925 108.800 0.001 0.000 2.362 117 G HA2 -0.097 3.863 3.960 0.000 0.000 0.656 117 G HA3 -0.097 3.863 3.960 0.000 0.000 0.656 117 G C -0.376 174.564 174.900 0.067 0.000 1.376 117 G CA -0.353 44.768 45.100 0.034 0.000 0.971 117 G HN -0.152 nan 8.290 nan 0.000 0.636 118 L N 1.298 122.547 121.223 0.043 0.000 2.141 118 L HA 0.250 4.590 4.340 0.000 0.000 0.209 118 L C 2.598 179.474 176.870 0.010 0.000 1.094 118 L CA 3.490 58.346 54.840 0.028 0.000 0.763 118 L CB -0.814 41.255 42.059 0.016 0.000 0.908 118 L HN 1.148 nan 8.230 nan 0.000 0.437 119 G N -1.509 107.302 108.800 0.017 0.000 2.421 119 G HA2 -0.329 3.631 3.960 0.000 0.000 0.216 119 G HA3 -0.329 3.631 3.960 0.000 0.000 0.216 119 G C 1.675 176.602 174.900 0.046 0.000 1.171 119 G CA 0.851 45.953 45.100 0.003 0.000 0.775 119 G HN 0.614 nan 8.290 nan 0.000 0.543 120 H N 1.330 120.399 119.070 -0.003 0.000 2.353 120 H HA -0.097 4.459 4.556 0.000 0.000 0.298 120 H C 2.750 178.087 175.328 0.015 0.000 1.103 120 H CA 1.717 57.771 56.048 0.009 0.000 1.293 120 H CB -0.181 29.583 29.762 0.004 0.000 1.372 120 H HN 0.302 nan 8.280 nan 0.000 0.501 121 A N 0.451 123.320 122.820 0.081 0.000 1.902 121 A HA -0.108 4.212 4.320 0.000 0.000 0.217 121 A C 2.902 180.477 177.584 -0.015 0.000 1.181 121 A CA 1.596 53.652 52.037 0.030 0.000 0.623 121 A CB -0.916 18.119 19.000 0.058 0.000 0.818 121 A HN 0.311 nan 8.150 nan 0.000 0.443 122 V N -0.047 119.862 119.914 -0.009 0.000 2.343 122 V HA -0.189 3.931 4.120 0.000 0.000 0.247 122 V C 2.832 178.997 176.094 0.118 0.000 1.051 122 V CA 1.950 64.261 62.300 0.018 0.000 1.036 122 V CB -1.443 30.342 31.823 -0.062 0.000 0.654 122 V HN 0.623 nan 8.190 nan 0.000 0.451 123 G N -0.105 108.735 108.800 0.066 0.000 2.475 123 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 123 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 123 G C 1.502 176.354 174.900 -0.081 0.000 1.125 123 G CA 0.966 46.116 45.100 0.084 0.000 0.755 123 G HN 0.519 nan 8.290 nan 0.000 0.565 124 L N 0.490 121.623 121.223 -0.149 0.000 2.465 124 L HA 0.108 4.448 4.340 0.000 0.000 0.224 124 L C 3.010 179.814 176.870 -0.111 0.000 1.145 124 L CA 0.574 55.322 54.840 -0.154 0.000 0.834 124 L CB -0.091 41.888 42.059 -0.133 0.000 0.944 124 L HN 0.280 nan 8.230 nan 0.000 0.451 125 A N -0.447 122.343 122.820 -0.050 0.000 2.208 125 A HA -0.111 4.209 4.320 0.000 0.000 0.209 125 A C 2.149 179.644 177.584 -0.148 0.000 1.161 125 A CA 0.581 52.596 52.037 -0.037 0.000 0.782 125 A CB -0.252 18.786 19.000 0.062 0.000 0.816 125 A HN 0.446 nan 8.150 nan 0.000 0.477 126 E N 0.917 120.853 120.200 -0.439 0.000 2.065 126 E HA -0.278 4.072 4.350 0.000 0.000 0.201 126 E C 2.097 178.443 176.600 -0.424 0.000 1.016 126 E CA 2.158 58.029 56.400 -0.881 0.000 0.818 126 E CB -0.196 28.636 29.700 -1.447 0.000 0.749 126 E HN 0.677 nan 8.360 nan 0.000 0.453 127 S N -0.505 115.024 115.700 -0.284 0.000 2.447 127 S HA -0.081 4.389 4.470 0.000 0.000 0.233 127 S C 2.026 176.558 174.600 -0.113 0.000 1.006 127 S CA 1.052 59.148 58.200 -0.173 0.000 0.957 127 S CB 0.025 63.144 63.200 -0.135 0.000 0.773 127 S HN 0.210 nan 8.310 nan 0.000 0.507 128 V N 1.274 121.127 119.914 -0.101 0.000 2.809 128 V HA 0.216 4.336 4.120 0.000 0.000 0.256 128 V C 1.013 177.083 176.094 -0.039 0.000 1.080 128 V CA 0.718 62.982 62.300 -0.059 0.000 1.102 128 V CB -0.569 31.226 31.823 -0.047 0.000 0.705 128 V HN 0.481 nan 8.190 nan 0.000 0.475 129 L N 0.338 121.537 121.223 -0.040 0.000 2.417 129 L HA 0.290 4.630 4.340 0.000 0.000 0.268 129 L C 0.016 176.880 176.870 -0.010 0.000 1.158 129 L CA -0.518 54.319 54.840 -0.005 0.000 0.819 129 L CB 0.100 42.181 42.059 0.037 0.000 1.112 129 L HN 0.069 nan 8.230 nan 0.000 0.458 130 D N 0.895 121.297 120.400 0.003 0.000 2.382 130 D HA 0.028 4.669 4.640 0.000 0.000 0.245 130 D C 0.614 176.919 176.300 0.008 0.000 1.120 130 D CA -0.091 53.910 54.000 0.001 0.000 0.890 130 D CB 1.094 41.898 40.800 0.007 0.000 1.201 130 D HN 0.476 nan 8.370 nan 0.000 0.433 131 D N 0.489 120.890 120.400 0.002 0.000 2.221 131 D HA -0.152 4.488 4.640 0.000 0.000 0.204 131 D C 0.685 176.995 176.300 0.018 0.000 0.982 131 D CA 0.848 54.851 54.000 0.006 0.000 0.857 131 D CB 0.114 40.913 40.800 -0.002 0.000 0.934 131 D HN 0.355 nan 8.370 nan 0.000 0.475 132 D N 0.693 121.103 120.400 0.016 0.000 2.378 132 D HA -0.040 4.600 4.640 0.000 0.000 0.227 132 D C 0.120 176.436 176.300 0.026 0.000 1.012 132 D CA 0.446 54.457 54.000 0.019 0.000 0.905 132 D CB -0.189 40.619 40.800 0.014 0.000 0.895 132 D HN 0.389 nan 8.370 nan 0.000 0.532 133 E N 0.714 120.935 120.200 0.034 0.000 2.223 133 E HA 0.019 4.369 4.350 0.000 0.000 0.282 133 E C 0.265 176.898 176.600 0.056 0.000 1.046 133 E CA -0.153 56.273 56.400 0.044 0.000 0.857 133 E CB 1.460 31.190 29.700 0.050 0.000 1.055 133 E HN -0.073 nan 8.360 nan 0.000 0.409 134 D N 2.361 122.791 120.400 0.049 0.000 2.213 134 D HA -0.057 4.583 4.640 0.000 0.000 0.205 134 D C 0.137 176.470 176.300 0.055 0.000 0.961 134 D CA 0.653 54.683 54.000 0.051 0.000 0.853 134 D CB 0.583 41.408 40.800 0.042 0.000 0.967 134 D HN 0.203 nan 8.370 nan 0.000 0.496 135 V N -0.885 119.061 119.914 0.054 0.000 3.126 135 V HA 0.531 4.652 4.120 0.000 0.000 0.314 135 V C -0.210 175.912 176.094 0.046 0.000 1.138 135 V CA -1.160 61.167 62.300 0.046 0.000 1.034 135 V CB 2.140 33.992 31.823 0.047 0.000 1.075 135 V HN -0.270 nan 8.190 nan 0.000 0.442 136 V N 1.637 121.556 119.914 0.008 0.000 2.275 136 V HA 0.670 4.790 4.120 0.000 0.000 0.272 136 V C 0.567 176.674 176.094 0.022 0.000 1.028 136 V CA -0.293 62.006 62.300 -0.002 0.000 0.810 136 V CB 0.772 32.499 31.823 -0.161 0.000 1.043 136 V HN 1.093 nan 8.190 nan 0.000 0.453 137 A N 5.192 128.043 122.820 0.052 0.000 2.309 137 A HA 0.697 5.017 4.320 0.000 0.000 0.290 137 A C -0.290 177.342 177.584 0.081 0.000 1.206 137 A CA -0.250 51.830 52.037 0.072 0.000 0.850 137 A CB 0.517 19.554 19.000 0.061 0.000 1.118 137 A HN 0.641 nan 8.150 nan 0.000 0.523 138 V N 4.532 124.526 119.914 0.133 0.000 2.409 138 V HA 0.456 4.576 4.120 0.000 0.000 0.291 138 V C -0.062 176.176 176.094 0.239 0.000 1.020 138 V CA -0.125 62.269 62.300 0.157 0.000 0.848 138 V CB 1.219 33.087 31.823 0.075 0.000 0.990 138 V HN 0.941 nan 8.190 nan 0.000 0.430 139 M N 5.781 125.474 119.600 0.156 0.000 2.134 139 M HA 0.523 5.003 4.480 0.000 0.000 0.310 139 M C -0.996 175.381 176.300 0.129 0.000 0.966 139 M CA -0.388 54.991 55.300 0.132 0.000 0.922 139 M CB 1.985 34.634 32.600 0.082 0.000 1.537 139 M HN 0.412 nan 8.290 nan 0.000 0.424 140 L N 5.663 126.978 121.223 0.153 0.000 2.360 140 L HA 0.241 4.581 4.340 0.000 0.000 0.276 140 L C -1.243 175.688 176.870 0.102 0.000 1.121 140 L CA -1.445 53.478 54.840 0.139 0.000 0.845 140 L CB 0.468 42.633 42.059 0.176 0.000 1.143 140 L HN 0.435 nan 8.230 nan 0.000 0.452 141 P HA -0.099 nan 4.420 nan 0.000 0.237 141 P C 0.254 177.597 177.300 0.072 0.000 1.178 141 P CA 0.663 63.807 63.100 0.073 0.000 0.766 141 P CB 0.086 31.823 31.700 0.063 0.000 0.876 142 D N -1.331 119.124 120.400 0.093 0.000 2.525 142 D HA 0.134 4.774 4.640 0.000 0.000 0.229 142 D C -0.480 175.905 176.300 0.142 0.000 1.202 142 D CA -0.302 53.767 54.000 0.115 0.000 0.828 142 D CB -0.338 40.543 40.800 0.135 0.000 1.008 142 D HN -0.063 nan 8.370 nan 0.000 0.493 143 D N 0.594 121.066 120.400 0.119 0.000 2.763 143 D HA 0.279 4.919 4.640 0.000 0.000 0.235 143 D C -0.973 175.381 176.300 0.091 0.000 1.334 143 D CA -0.434 53.634 54.000 0.113 0.000 0.950 143 D CB 1.527 42.377 40.800 0.083 0.000 1.433 143 D HN 0.037 nan 8.370 nan 0.000 0.580 144 L N 2.615 123.913 121.223 0.126 0.000 2.282 144 L HA 0.576 4.916 4.340 0.000 0.000 0.288 144 L C -0.184 176.721 176.870 0.058 0.000 1.033 144 L CA -1.052 53.863 54.840 0.126 0.000 0.807 144 L CB 1.884 44.091 42.059 0.246 0.000 1.209 144 L HN 0.057 nan 8.230 nan 0.000 0.423 145 V N 5.477 125.370 119.914 -0.035 0.000 2.378 145 V HA 0.476 4.597 4.120 0.000 0.000 0.288 145 V C -0.044 175.958 176.094 -0.154 0.000 1.016 145 V CA -0.334 61.828 62.300 -0.230 0.000 0.840 145 V CB 1.635 33.228 31.823 -0.382 0.000 0.994 145 V HN 0.522 nan 8.190 nan 0.000 0.431 146 L N 7.378 128.590 121.223 -0.019 0.000 2.354 146 L HA 0.672 5.012 4.340 0.000 0.000 0.269 146 L C -2.323 174.679 176.870 0.220 0.000 1.005 146 L CA -1.870 53.036 54.840 0.111 0.000 0.819 146 L CB 2.520 44.669 42.059 0.150 0.000 1.311 146 L HN 0.384 nan 8.230 nan 0.000 0.423 147 P HA 0.127 nan 4.420 nan 0.000 0.276 147 P C -0.523 176.823 177.300 0.077 0.000 1.261 147 P CA -0.446 62.717 63.100 0.105 0.000 0.800 147 P CB 0.414 32.163 31.700 0.082 0.000 1.066 148 T N -3.474 111.120 114.554 0.066 0.000 2.932 148 T HA 0.421 4.771 4.350 0.000 0.000 0.312 148 T C 1.076 175.797 174.700 0.035 0.000 1.071 148 T CA 0.556 62.680 62.100 0.041 0.000 1.128 148 T CB -0.024 68.875 68.868 0.051 0.000 0.984 148 T HN 0.810 nan 8.240 nan 0.000 0.549 149 G N 0.775 109.586 108.800 0.019 0.000 2.935 149 G HA2 -0.193 3.767 3.960 0.000 0.000 0.213 149 G HA3 -0.193 3.767 3.960 0.000 0.000 0.213 149 G C 0.774 175.683 174.900 0.015 0.000 0.984 149 G CA 0.117 45.231 45.100 0.023 0.000 0.790 149 G HN 0.882 nan 8.290 nan 0.000 0.538 150 V N 2.116 122.027 119.914 -0.006 0.000 2.469 150 V HA -0.185 3.935 4.120 0.000 0.000 0.251 150 V C 2.795 178.885 176.094 -0.007 0.000 1.064 150 V CA 2.804 65.097 62.300 -0.012 0.000 1.066 150 V CB -0.311 31.469 31.823 -0.073 0.000 0.667 150 V HN 0.443 nan 8.190 nan 0.000 0.461 151 M N -0.842 118.755 119.600 -0.005 0.000 2.108 151 M HA -0.210 4.271 4.480 0.000 0.000 0.261 151 M C 2.053 178.362 176.300 0.015 0.000 1.066 151 M CA 1.964 57.269 55.300 0.008 0.000 1.107 151 M CB -1.214 31.395 32.600 0.016 0.000 1.356 151 M HN 0.435 nan 8.290 nan 0.000 0.406 152 E N -0.219 119.990 120.200 0.016 0.000 2.077 152 E HA -0.223 4.128 4.350 0.000 0.000 0.193 152 E C 2.072 178.680 176.600 0.014 0.000 0.989 152 E CA 1.362 57.771 56.400 0.016 0.000 0.800 152 E CB -0.114 29.596 29.700 0.017 0.000 0.746 152 E HN 0.237 nan 8.360 nan 0.000 0.452 153 R N 0.519 121.028 120.500 0.014 0.000 2.096 153 R HA -0.063 4.277 4.340 0.000 0.000 0.235 153 R C 1.932 178.240 176.300 0.013 0.000 1.127 153 R CA 1.505 57.613 56.100 0.013 0.000 0.968 153 R CB -0.204 30.107 30.300 0.018 0.000 0.861 153 R HN 0.173 nan 8.270 nan 0.000 0.440 154 M N -0.433 119.174 119.600 0.013 0.000 2.213 154 M HA -0.044 4.437 4.480 0.000 0.000 0.263 154 M C 2.209 178.526 176.300 0.029 0.000 1.062 154 M CA 1.799 57.110 55.300 0.018 0.000 1.105 154 M CB -0.221 32.387 32.600 0.013 0.000 1.385 154 M HN 0.316 nan 8.290 nan 0.000 0.417 155 A N 0.042 122.877 122.820 0.025 0.000 1.969 155 A HA -0.178 4.142 4.320 0.000 0.000 0.218 155 A C 2.018 179.611 177.584 0.015 0.000 1.169 155 A CA 1.355 53.407 52.037 0.025 0.000 0.635 155 A CB -0.529 18.484 19.000 0.022 0.000 0.810 155 A HN 0.571 nan 8.150 nan 0.000 0.445 156 Q N -0.507 119.297 119.800 0.007 0.000 2.083 156 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 156 Q C 2.095 178.087 176.000 -0.013 0.000 0.969 156 Q CA 1.472 57.269 55.803 -0.009 0.000 0.838 156 Q CB -0.344 28.387 28.738 -0.011 0.000 0.900 156 Q HN 0.471 nan 8.270 nan 0.000 0.436 157 V N 1.098 121.024 119.914 0.019 0.000 2.343 157 V HA -0.281 3.839 4.120 0.000 0.000 0.247 157 V C 2.339 178.485 176.094 0.087 0.000 1.051 157 V CA 2.013 64.351 62.300 0.064 0.000 1.036 157 V CB -0.552 31.312 31.823 0.067 0.000 0.654 157 V HN 0.301 nan 8.190 nan 0.000 0.451 158 R N 0.181 120.722 120.500 0.068 0.000 2.081 158 R HA -0.134 4.206 4.340 0.000 0.000 0.235 158 R C 2.265 178.586 176.300 0.034 0.000 1.131 158 R CA 1.554 57.700 56.100 0.077 0.000 0.960 158 R CB -0.451 29.892 30.300 0.071 0.000 0.856 158 R HN 0.488 nan 8.270 nan 0.000 0.436 159 A N 0.355 123.173 122.820 -0.003 0.000 2.070 159 A HA -0.188 4.132 4.320 0.000 0.000 0.220 159 A C 1.922 179.454 177.584 -0.088 0.000 1.159 159 A CA 1.560 53.578 52.037 -0.031 0.000 0.656 159 A CB -0.358 18.620 19.000 -0.037 0.000 0.800 159 A HN 0.573 nan 8.150 nan 0.000 0.453 160 E N -1.840 118.268 120.200 -0.153 0.000 2.127 160 E HA 0.038 4.388 4.350 0.000 0.000 0.191 160 E C 0.929 177.233 176.600 -0.493 0.000 0.964 160 E CA 0.468 56.651 56.400 -0.362 0.000 0.832 160 E CB 0.055 29.466 29.700 -0.480 0.000 0.790 160 E HN 0.633 nan 8.360 nan 0.000 0.465 161 F N 0.068 119.962 119.950 -0.093 0.000 2.704 161 F HA 0.312 4.839 4.527 0.000 0.000 0.304 161 F C 1.235 177.034 175.800 -0.002 0.000 1.094 161 F CA 0.216 58.177 58.000 -0.064 0.000 1.275 161 F CB 1.066 39.962 39.000 -0.173 0.000 1.073 161 F HN 0.173 nan 8.300 nan 0.000 0.586 162 G N 0.782 109.658 108.800 0.126 0.000 2.601 162 G HA2 0.133 4.093 3.960 0.000 0.000 0.252 162 G HA3 0.133 4.093 3.960 0.000 0.000 0.252 162 G C 0.600 175.560 174.900 0.100 0.000 1.294 162 G CA -0.277 44.880 45.100 0.095 0.000 0.912 162 G HN 1.200 nan 8.290 nan 0.000 0.574 163 G N -1.957 106.876 108.800 0.054 0.000 2.601 163 G HA2 0.212 4.172 3.960 0.000 0.000 0.252 163 G HA3 0.212 4.172 3.960 0.000 0.000 0.252 163 G C 0.285 175.213 174.900 0.047 0.000 1.294 163 G CA 0.814 45.842 45.100 -0.119 0.000 0.912 163 G HN 2.185 nan 8.290 nan 0.000 0.574 164 S N -1.110 114.593 115.700 0.006 0.000 2.509 164 S HA 0.711 5.181 4.470 0.000 0.000 0.297 164 S C -0.070 174.591 174.600 0.101 0.000 1.118 164 S CA -0.237 58.058 58.200 0.159 0.000 1.074 164 S CB 1.906 65.280 63.200 0.290 0.000 1.038 164 S HN 1.222 nan 8.310 nan 0.000 0.498 165 V N 3.527 123.507 119.914 0.111 0.000 2.709 165 V HA 0.587 4.707 4.120 0.000 0.000 0.308 165 V C -0.926 175.205 176.094 0.060 0.000 1.062 165 V CA -0.709 61.636 62.300 0.075 0.000 0.901 165 V CB 1.539 33.405 31.823 0.072 0.000 1.003 165 V HN 0.645 nan 8.190 nan 0.000 0.425 166 L N 2.889 124.108 121.223 -0.007 0.000 2.279 166 L HA 0.750 5.091 4.340 0.000 0.000 0.262 166 L C -0.359 176.436 176.870 -0.124 0.000 1.019 166 L CA -0.208 54.600 54.840 -0.054 0.000 0.823 166 L CB 1.939 44.043 42.059 0.075 0.000 1.358 166 L HN 0.840 nan 8.230 nan 0.000 0.432 167 C N 1.070 120.292 119.300 -0.129 0.000 2.417 167 C HA 0.946 5.406 4.460 0.000 0.000 0.324 167 C C -0.157 174.812 174.990 -0.036 0.000 1.240 167 C CA -0.360 58.597 59.018 -0.101 0.000 1.632 167 C CB 0.046 27.720 27.740 -0.111 0.000 2.241 167 C HN 0.886 nan 8.230 nan 0.000 0.499 168 A N 4.478 127.283 122.820 -0.025 0.000 2.413 168 A HA 0.911 5.231 4.320 0.000 0.000 0.307 168 A C -0.672 176.944 177.584 0.054 0.000 1.087 168 A CA -0.256 51.830 52.037 0.082 0.000 0.750 168 A CB 1.532 20.555 19.000 0.039 0.000 1.296 168 A HN 1.962 nan 8.150 nan 0.000 0.423 169 V N -1.033 118.909 119.914 0.048 0.000 2.925 169 V HA 0.669 4.789 4.120 0.000 0.000 0.311 169 V C -0.360 175.745 176.094 0.018 0.000 1.104 169 V CA -0.794 61.524 62.300 0.029 0.000 0.954 169 V CB 1.443 33.275 31.823 0.015 0.000 1.022 169 V HN 1.025 nan 8.190 nan 0.000 0.427 170 E N 1.927 122.134 120.200 0.012 0.000 2.338 170 E HA 0.545 4.895 4.350 0.000 0.000 0.272 170 E C -0.517 176.092 176.600 0.016 0.000 1.029 170 E CA -0.434 55.977 56.400 0.019 0.000 0.872 170 E CB 1.621 31.326 29.700 0.009 0.000 1.015 170 E HN 1.101 nan 8.360 nan 0.000 0.417 171 V N 1.231 121.167 119.914 0.037 0.000 2.962 171 V HA 0.528 4.649 4.120 0.000 0.000 0.313 171 V C -0.036 176.095 176.094 0.062 0.000 1.099 171 V CA -0.897 61.438 62.300 0.058 0.000 0.971 171 V CB 1.492 33.377 31.823 0.104 0.000 1.028 171 V HN 0.705 nan 8.190 nan 0.000 0.430 172 S N 1.506 117.244 115.700 0.062 0.000 2.580 172 S HA 0.154 4.624 4.470 0.000 0.000 0.266 172 S C 1.017 175.648 174.600 0.052 0.000 1.354 172 S CA 0.702 58.931 58.200 0.047 0.000 1.008 172 S CB 0.567 63.792 63.200 0.041 0.000 0.898 172 S HN 0.929 nan 8.310 nan 0.000 0.555 173 E N 1.514 121.735 120.200 0.035 0.000 2.160 173 E HA -0.177 4.174 4.350 0.000 0.000 0.195 173 E C 2.262 178.876 176.600 0.024 0.000 0.991 173 E CA 1.270 57.687 56.400 0.028 0.000 0.810 173 E CB -0.429 29.282 29.700 0.017 0.000 0.742 173 E HN 0.762 nan 8.360 nan 0.000 0.466 174 A N 1.820 124.655 122.820 0.024 0.000 1.940 174 A HA -0.201 4.119 4.320 0.000 0.000 0.219 174 A C 1.590 179.181 177.584 0.012 0.000 1.176 174 A CA 1.683 53.729 52.037 0.014 0.000 0.631 174 A CB -0.159 18.851 19.000 0.017 0.000 0.814 174 A HN 0.116 nan 8.150 nan 0.000 0.446 175 D N -0.765 119.666 120.400 0.051 0.000 2.350 175 D HA 0.074 4.715 4.640 0.000 0.000 0.213 175 D C 1.785 178.123 176.300 0.064 0.000 1.031 175 D CA 0.288 54.333 54.000 0.074 0.000 0.861 175 D CB -0.004 40.941 40.800 0.242 0.000 0.926 175 D HN 0.196 nan 8.370 nan 0.000 0.520 176 V N 1.919 121.871 119.914 0.064 0.000 2.252 176 V HA -0.274 3.846 4.120 0.000 0.000 0.249 176 V C 2.544 178.637 176.094 -0.003 0.000 1.056 176 V CA 2.419 64.757 62.300 0.064 0.000 1.022 176 V CB -0.533 31.317 31.823 0.046 0.000 0.641 176 V HN 0.316 nan 8.190 nan 0.000 0.445 177 S N -1.135 114.533 115.700 -0.054 0.000 2.595 177 S HA -0.103 4.367 4.470 0.000 0.000 0.235 177 S C 1.571 176.078 174.600 -0.154 0.000 0.974 177 S CA 1.020 59.171 58.200 -0.081 0.000 0.942 177 S CB -0.371 62.791 63.200 -0.064 0.000 0.766 177 S HN 0.690 nan 8.310 nan 0.000 0.536 178 K N -0.615 119.603 120.400 -0.303 0.000 2.361 178 K HA 0.274 4.594 4.320 0.000 0.000 0.194 178 K C -0.398 175.863 176.600 -0.565 0.000 1.032 178 K CA 0.207 56.181 56.287 -0.522 0.000 1.048 178 K CB 0.288 32.237 32.500 -0.917 0.000 0.842 178 K HN 0.494 nan 8.250 nan 0.000 0.526 179 Y N -0.475 119.811 120.300 -0.023 0.000 2.686 179 Y HA 0.455 5.005 4.550 0.000 0.000 0.330 179 Y C 0.773 176.624 175.900 -0.081 0.000 1.082 179 Y CA -1.684 56.393 58.100 -0.038 0.000 1.158 179 Y CB 1.208 39.648 38.460 -0.035 0.000 1.333 179 Y HN -0.161 nan 8.280 nan 0.000 0.519 180 G N 1.843 110.686 108.800 0.072 0.000 2.333 180 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 180 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 180 G C -0.907 173.803 174.900 -0.317 0.000 1.150 180 G CA -0.273 44.752 45.100 -0.125 0.000 0.895 180 G HN 0.264 nan 8.290 nan 0.000 0.444 181 I N 2.659 123.054 120.570 -0.290 0.000 2.354 181 I HA 0.364 4.534 4.170 0.000 0.000 0.292 181 I C -0.269 175.656 176.117 -0.320 0.000 0.989 181 I CA -1.014 60.127 61.300 -0.265 0.000 1.188 181 I CB 1.211 39.168 38.000 -0.071 0.000 1.342 181 I HN 0.284 nan 8.210 nan 0.000 0.457 182 F N 3.738 123.699 119.950 0.018 0.000 2.371 182 F HA 0.296 4.824 4.527 0.000 0.000 0.329 182 F C 0.870 176.670 175.800 -0.000 0.000 1.107 182 F CA -0.535 57.468 58.000 0.005 0.000 1.137 182 F CB 0.697 39.692 39.000 -0.008 0.000 1.214 182 F HN 0.373 nan 8.300 nan 0.000 0.536 183 E N 2.948 123.263 120.200 0.192 0.000 2.073 183 E HA 0.280 4.630 4.350 0.000 0.000 0.269 183 E C -0.806 175.842 176.600 0.080 0.000 0.917 183 E CA -0.708 55.751 56.400 0.098 0.000 0.757 183 E CB 0.930 30.665 29.700 0.059 0.000 1.111 183 E HN 0.228 nan 8.360 nan 0.000 0.410 184 I N 2.785 123.389 120.570 0.056 0.000 2.588 184 I HA -0.037 4.133 4.170 0.000 0.000 0.283 184 I C 1.428 177.540 176.117 -0.009 0.000 1.119 184 I CA 0.589 61.897 61.300 0.013 0.000 1.419 184 I CB 0.580 38.583 38.000 0.005 0.000 1.394 184 I HN 0.735 nan 8.210 nan 0.000 0.562 185 E N 4.153 124.331 120.200 -0.037 0.000 2.094 185 E HA 0.378 4.728 4.350 0.000 0.000 0.193 185 E C 0.031 176.609 176.600 -0.036 0.000 0.950 185 E CA 0.440 56.816 56.400 -0.040 0.000 0.842 185 E CB 0.744 30.406 29.700 -0.064 0.000 0.816 185 E HN 0.793 nan 8.360 nan 0.000 0.465 186 A N 0.570 123.362 122.820 -0.047 0.000 2.612 186 A HA 0.407 4.728 4.320 0.000 0.000 0.293 186 A C -1.785 175.774 177.584 -0.040 0.000 1.075 186 A CA -0.755 51.261 52.037 -0.036 0.000 0.680 186 A CB 1.332 20.311 19.000 -0.034 0.000 1.279 186 A HN 0.104 nan 8.150 nan 0.000 0.411 187 D N 1.304 121.687 120.400 -0.028 0.000 2.302 187 D HA 0.510 5.151 4.640 0.000 0.000 0.248 187 D C 0.960 177.245 176.300 -0.024 0.000 1.094 187 D CA 1.023 55.007 54.000 -0.027 0.000 0.897 187 D CB 1.277 42.067 40.800 -0.016 0.000 1.200 187 D HN 0.713 nan 8.370 nan 0.000 0.429 188 T N -1.102 113.435 114.554 -0.028 0.000 2.893 188 T HA 0.253 4.603 4.350 0.000 0.000 0.279 188 T C 1.277 175.993 174.700 0.027 0.000 0.991 188 T CA -0.696 61.396 62.100 -0.013 0.000 0.950 188 T CB 1.061 69.883 68.868 -0.076 0.000 1.223 188 T HN 0.311 nan 8.240 nan 0.000 0.585 189 K N 0.337 120.785 120.400 0.079 0.000 2.097 189 K HA -0.172 4.149 4.320 0.000 0.000 0.214 189 K C -0.039 176.588 176.600 0.044 0.000 1.052 189 K CA 1.888 58.220 56.287 0.075 0.000 0.932 189 K CB -0.417 32.155 32.500 0.120 0.000 0.716 189 K HN 0.661 nan 8.250 nan 0.000 0.455 190 D N -0.444 119.984 120.400 0.047 0.000 2.210 190 D HA 0.019 4.659 4.640 0.000 0.000 0.249 190 D C 0.960 177.263 176.300 0.004 0.000 1.062 190 D CA 0.120 54.134 54.000 0.022 0.000 0.891 190 D CB 1.922 42.739 40.800 0.027 0.000 1.186 190 D HN 0.213 nan 8.370 nan 0.000 0.432 191 S N 1.388 117.086 115.700 -0.003 0.000 2.383 191 S HA -0.225 4.245 4.470 0.000 0.000 0.229 191 S C 1.158 175.746 174.600 -0.019 0.000 1.030 191 S CA 1.061 59.255 58.200 -0.011 0.000 1.002 191 S CB -0.162 63.031 63.200 -0.012 0.000 0.829 191 S HN 0.611 nan 8.310 nan 0.000 0.467 192 D N 1.280 121.669 120.400 -0.018 0.000 2.355 192 D HA 0.045 4.685 4.640 0.000 0.000 0.218 192 D C 0.220 176.499 176.300 -0.034 0.000 1.004 192 D CA 0.068 54.054 54.000 -0.024 0.000 0.880 192 D CB -0.309 40.481 40.800 -0.017 0.000 0.911 192 D HN 0.349 nan 8.370 nan 0.000 0.528 193 V N 0.864 120.758 119.914 -0.033 0.000 2.417 193 V HA 0.363 4.484 4.120 0.000 0.000 0.291 193 V C -0.014 176.042 176.094 -0.064 0.000 1.024 193 V CA -0.867 61.403 62.300 -0.051 0.000 0.861 193 V CB 1.915 33.711 31.823 -0.044 0.000 0.985 193 V HN -0.054 nan 8.190 nan 0.000 0.436 194 K N 3.278 123.629 120.400 -0.081 0.000 2.375 194 K HA 0.529 4.849 4.320 0.000 0.000 0.249 194 K C -0.714 175.837 176.600 -0.081 0.000 0.942 194 K CA -0.916 55.321 56.287 -0.083 0.000 0.806 194 K CB 2.944 35.384 32.500 -0.101 0.000 1.227 194 K HN 0.642 nan 8.250 nan 0.000 0.430 195 K N 1.450 121.790 120.400 -0.101 0.000 2.143 195 K HA 0.339 4.659 4.320 0.000 0.000 0.272 195 K C -0.775 175.695 176.600 -0.217 0.000 1.001 195 K CA -0.537 55.597 56.287 -0.256 0.000 0.915 195 K CB 1.107 33.443 32.500 -0.273 0.000 1.047 195 K HN 0.266 nan 8.250 nan 0.000 0.458 196 V N 4.805 124.566 119.914 -0.254 0.000 2.547 196 V HA 0.208 4.329 4.120 0.000 0.000 0.299 196 V C 0.635 176.680 176.094 -0.082 0.000 1.040 196 V CA -0.526 61.700 62.300 -0.124 0.000 0.913 196 V CB 1.561 33.326 31.823 -0.097 0.000 0.992 196 V HN 0.959 nan 8.190 nan 0.000 0.449 197 K N 2.384 122.771 120.400 -0.022 0.000 2.373 197 K HA 0.563 4.883 4.320 0.000 0.000 0.202 197 K C 0.337 176.947 176.600 0.018 0.000 1.025 197 K CA 0.291 56.569 56.287 -0.014 0.000 1.115 197 K CB 1.054 33.545 32.500 -0.015 0.000 0.858 197 K HN 0.850 nan 8.250 nan 0.000 0.525 198 G N 0.957 109.789 108.800 0.054 0.000 2.355 198 G HA2 0.369 4.329 3.960 0.000 0.000 0.296 198 G HA3 0.369 4.329 3.960 0.000 0.000 0.296 198 G C -2.208 172.753 174.900 0.101 0.000 1.507 198 G CA -0.901 44.237 45.100 0.063 0.000 0.823 198 G HN 0.088 nan 8.290 nan 0.000 0.569 199 M N 1.108 120.742 119.600 0.057 0.000 2.324 199 M HA 0.662 5.142 4.480 0.000 0.000 0.288 199 M C -1.654 174.625 176.300 -0.035 0.000 1.097 199 M CA -0.965 54.332 55.300 -0.005 0.000 0.928 199 M CB 2.332 34.940 32.600 0.014 0.000 1.648 199 M HN 0.791 nan 8.290 nan 0.000 0.460 200 V N 3.705 123.575 119.914 -0.073 0.000 2.588 200 V HA 0.549 4.670 4.120 0.000 0.000 0.304 200 V C -1.207 174.849 176.094 -0.063 0.000 1.042 200 V CA -0.362 61.909 62.300 -0.048 0.000 0.877 200 V CB 2.167 33.972 31.823 -0.028 0.000 0.996 200 V HN 0.909 nan 8.190 nan 0.000 0.425 201 E N 5.279 125.456 120.200 -0.039 0.000 2.194 201 E HA 0.387 4.737 4.350 0.000 0.000 0.284 201 E C -0.000 176.583 176.600 -0.027 0.000 1.035 201 E CA 0.094 56.476 56.400 -0.030 0.000 0.836 201 E CB 0.455 30.147 29.700 -0.013 0.000 1.070 201 E HN 0.605 nan 8.360 nan 0.000 0.401 202 K N 3.464 123.848 120.400 -0.028 0.000 3.451 202 K HA -0.152 4.168 4.320 0.000 0.000 0.273 202 K C -2.247 174.332 176.600 -0.034 0.000 0.944 202 K CA 0.527 56.790 56.287 -0.039 0.000 0.734 202 K CB -1.376 31.096 32.500 -0.048 0.000 1.437 202 K HN 0.508 nan 8.250 nan 0.000 0.454 203 P HA 0.204 nan 4.420 nan 0.000 0.276 203 P C -0.177 177.110 177.300 -0.021 0.000 1.252 203 P CA -0.433 62.654 63.100 -0.021 0.000 0.802 203 P CB 0.842 32.532 31.700 -0.016 0.000 1.035 204 A N 1.105 123.915 122.820 -0.017 0.000 2.346 204 A HA 0.176 4.497 4.320 0.000 0.000 0.252 204 A C 1.712 179.290 177.584 -0.010 0.000 1.089 204 A CA -0.360 51.667 52.037 -0.016 0.000 0.797 204 A CB -0.714 18.278 19.000 -0.013 0.000 1.047 204 A HN 0.541 nan 8.150 nan 0.000 0.494 205 I N 0.175 120.740 120.570 -0.009 0.000 2.208 205 I HA -0.272 3.898 4.170 0.000 0.000 0.245 205 I C 2.286 178.403 176.117 0.001 0.000 1.097 205 I CA 1.984 63.283 61.300 -0.002 0.000 1.363 205 I CB -0.339 37.661 38.000 -0.001 0.000 1.051 205 I HN 0.843 nan 8.210 nan 0.000 0.413 206 E N 0.117 120.316 120.200 -0.002 0.000 2.338 206 E HA -0.205 4.145 4.350 0.000 0.000 0.197 206 E C 0.762 177.362 176.600 0.000 0.000 1.007 206 E CA 0.979 57.379 56.400 -0.000 0.000 0.849 206 E CB -0.224 29.475 29.700 -0.002 0.000 0.774 206 E HN 0.557 nan 8.360 nan 0.000 0.506 207 D N 0.729 121.128 120.400 -0.001 0.000 2.389 207 D HA 0.143 4.784 4.640 0.000 0.000 0.206 207 D C 0.228 176.529 176.300 0.001 0.000 1.055 207 D CA 0.117 54.117 54.000 -0.001 0.000 0.856 207 D CB 0.466 41.263 40.800 -0.005 0.000 0.957 207 D HN 0.100 nan 8.370 nan 0.000 0.509 208 A N 2.503 125.325 122.820 0.002 0.000 2.491 208 A HA 0.221 4.541 4.320 0.000 0.000 0.261 208 A C -1.214 176.378 177.584 0.013 0.000 1.101 208 A CA -0.699 51.342 52.037 0.006 0.000 0.772 208 A CB 0.408 19.414 19.000 0.010 0.000 1.043 208 A HN -0.032 nan 8.150 nan 0.000 0.501 209 P HA 0.001 nan 4.420 nan 0.000 0.242 209 P C 0.252 177.573 177.300 0.035 0.000 1.197 209 P CA 1.296 64.410 63.100 0.023 0.000 0.765 209 P CB 0.018 31.735 31.700 0.027 0.000 0.936 210 S N -1.201 114.523 115.700 0.040 0.000 2.669 210 S HA 0.393 4.864 4.470 0.000 0.000 0.266 210 S C -0.179 174.453 174.600 0.053 0.000 1.149 210 S CA -0.912 57.319 58.200 0.052 0.000 0.842 210 S CB 0.861 64.108 63.200 0.078 0.000 1.160 210 S HN -0.098 nan 8.310 nan 0.000 0.487 211 R N -0.153 120.382 120.500 0.058 0.000 2.509 211 R HA 0.422 4.762 4.340 0.000 0.000 0.300 211 R C -0.668 175.677 176.300 0.074 0.000 0.985 211 R CA -0.096 56.039 56.100 0.058 0.000 1.092 211 R CB 0.006 30.331 30.300 0.043 0.000 1.237 211 R HN 0.457 nan 8.270 nan 0.000 0.546 212 L N 1.671 122.960 121.223 0.109 0.000 2.255 212 L HA 0.463 4.803 4.340 0.000 0.000 0.289 212 L C 0.029 177.025 176.870 0.210 0.000 1.046 212 L CA -0.640 54.301 54.840 0.167 0.000 0.816 212 L CB 1.425 43.609 42.059 0.208 0.000 1.197 212 L HN 0.034 nan 8.230 nan 0.000 0.427 213 A N 3.028 125.916 122.820 0.113 0.000 2.312 213 A HA 0.837 5.157 4.320 0.000 0.000 0.328 213 A C 0.037 177.637 177.584 0.027 0.000 1.158 213 A CA -0.538 51.497 52.037 -0.002 0.000 0.821 213 A CB 1.241 20.203 19.000 -0.063 0.000 1.170 213 A HN 0.716 nan 8.150 nan 0.000 0.490 214 A N 1.670 124.421 122.820 -0.115 0.000 2.409 214 A HA 0.550 4.870 4.320 0.000 0.000 0.267 214 A C 0.595 178.111 177.584 -0.114 0.000 1.127 214 A CA 0.101 52.129 52.037 -0.017 0.000 0.795 214 A CB -0.265 18.643 19.000 -0.154 0.000 1.061 214 A HN 0.793 nan 8.150 nan 0.000 0.502 215 T N 1.614 116.099 114.554 -0.115 0.000 2.899 215 T HA 0.452 4.802 4.350 0.000 0.000 0.284 215 T C 1.184 175.758 174.700 -0.210 0.000 1.004 215 T CA 0.603 62.605 62.100 -0.163 0.000 1.043 215 T CB 0.906 69.689 68.868 -0.141 0.000 1.013 215 T HN 0.857 nan 8.240 nan 0.000 0.518 216 G N 3.422 112.155 108.800 -0.111 0.000 3.316 216 G HA2 0.281 4.241 3.960 0.000 0.000 0.255 216 G HA3 0.281 4.241 3.960 0.000 0.000 0.255 216 G C -0.043 174.790 174.900 -0.112 0.000 0.880 216 G CA -0.290 44.782 45.100 -0.046 0.000 1.956 216 G HN 0.330 nan 8.290 nan 0.000 0.634 217 R N 0.830 121.081 120.500 -0.414 0.000 2.510 217 R HA 0.351 4.691 4.340 0.000 0.000 0.294 217 R C -1.778 174.301 176.300 -0.369 0.000 1.056 217 R CA -0.684 55.280 56.100 -0.227 0.000 0.918 217 R CB 1.607 31.827 30.300 -0.134 0.000 1.187 217 R HN 0.339 nan 8.270 nan 0.000 0.437 218 Y N 1.900 122.221 120.300 0.035 0.000 2.492 218 Y HA 0.494 5.045 4.550 0.000 0.000 0.346 218 Y C -0.003 175.912 175.900 0.025 0.000 0.997 218 Y CA -0.822 57.301 58.100 0.038 0.000 1.025 218 Y CB 2.431 40.911 38.460 0.033 0.000 1.263 218 Y HN 0.312 nan 8.280 nan 0.000 0.454 219 L N 5.028 126.359 121.223 0.181 0.000 2.366 219 L HA 0.506 4.846 4.340 0.000 0.000 0.266 219 L C -1.199 175.740 176.870 0.114 0.000 1.010 219 L CA -0.251 54.658 54.840 0.116 0.000 0.879 219 L CB 0.672 42.780 42.059 0.083 0.000 1.228 219 L HN 0.485 nan 8.230 nan 0.000 0.439 220 L N 1.688 122.955 121.223 0.074 0.000 2.322 220 L HA 0.468 4.808 4.340 0.000 0.000 0.279 220 L C 0.234 177.096 176.870 -0.013 0.000 1.036 220 L CA -0.670 54.187 54.840 0.029 0.000 0.807 220 L CB 1.670 43.687 42.059 -0.070 0.000 1.226 220 L HN 0.439 nan 8.230 nan 0.000 0.433 221 D N 1.641 122.057 120.400 0.027 0.000 2.372 221 D HA 0.034 4.675 4.640 0.000 0.000 0.243 221 D C 0.884 177.103 176.300 -0.135 0.000 1.121 221 D CA -0.166 53.837 54.000 0.005 0.000 0.898 221 D CB 1.145 42.002 40.800 0.094 0.000 1.202 221 D HN 0.459 nan 8.370 nan 0.000 0.428 222 R N 2.164 122.616 120.500 -0.080 0.000 2.371 222 R HA -0.132 4.208 4.340 0.000 0.000 0.226 222 R C 1.622 177.861 176.300 -0.102 0.000 1.132 222 R CA 0.860 56.910 56.100 -0.083 0.000 1.027 222 R CB 0.118 30.503 30.300 0.141 0.000 0.848 222 R HN 0.400 nan 8.270 nan 0.000 0.479 223 K N 0.413 120.722 120.400 -0.153 0.000 2.439 223 K HA -0.083 4.237 4.320 0.000 0.000 0.197 223 K C 1.630 178.109 176.600 -0.202 0.000 1.041 223 K CA 0.818 57.008 56.287 -0.162 0.000 0.970 223 K CB -0.052 32.291 32.500 -0.262 0.000 0.773 223 K HN 0.193 nan 8.250 nan 0.000 0.479 224 I N -0.791 119.592 120.570 -0.313 0.000 2.361 224 I HA -0.197 3.973 4.170 0.000 0.000 0.251 224 I C 1.676 177.670 176.117 -0.205 0.000 1.133 224 I CA 1.345 62.469 61.300 -0.293 0.000 1.413 224 I CB -0.773 36.999 38.000 -0.380 0.000 1.073 224 I HN -0.110 nan 8.210 nan 0.000 0.424 225 F N 2.166 122.079 119.950 -0.063 0.000 2.095 225 F HA -0.194 4.333 4.527 0.000 0.000 0.298 225 F C 2.238 178.008 175.800 -0.051 0.000 1.104 225 F CA 1.574 59.539 58.000 -0.058 0.000 1.232 225 F CB -1.225 37.743 39.000 -0.052 0.000 0.987 225 F HN 0.153 nan 8.300 nan 0.000 0.475 226 D N 0.389 120.866 120.400 0.128 0.000 2.087 226 D HA -0.190 4.450 4.640 0.000 0.000 0.192 226 D C 2.361 178.675 176.300 0.022 0.000 0.993 226 D CA 1.601 55.634 54.000 0.055 0.000 0.828 226 D CB -1.206 39.609 40.800 0.025 0.000 0.968 226 D HN 0.228 nan 8.370 nan 0.000 0.448 227 A N 0.741 123.552 122.820 -0.014 0.000 1.908 227 A HA -0.137 4.183 4.320 0.000 0.000 0.218 227 A C 2.360 179.941 177.584 -0.006 0.000 1.181 227 A CA 1.107 53.130 52.037 -0.024 0.000 0.627 227 A CB -1.013 17.951 19.000 -0.059 0.000 0.818 227 A HN 0.238 nan 8.150 nan 0.000 0.445 228 L N -1.341 119.882 121.223 0.001 0.000 2.265 228 L HA -0.136 4.204 4.340 0.000 0.000 0.215 228 L C 2.596 179.488 176.870 0.037 0.000 1.117 228 L CA 0.994 55.845 54.840 0.019 0.000 0.782 228 L CB -0.276 41.803 42.059 0.034 0.000 0.914 228 L HN 0.350 nan 8.230 nan 0.000 0.441 229 R N -0.632 119.890 120.500 0.038 0.000 2.297 229 R HA 0.050 4.390 4.340 0.000 0.000 0.197 229 R C 1.791 178.107 176.300 0.027 0.000 0.943 229 R CA 0.266 56.387 56.100 0.035 0.000 1.038 229 R CB 0.206 30.525 30.300 0.032 0.000 0.957 229 R HN 0.354 nan 8.270 nan 0.000 0.484 230 R N 0.425 120.937 120.500 0.020 0.000 2.308 230 R HA 0.178 4.518 4.340 0.000 0.000 0.202 230 R C 0.902 177.211 176.300 0.014 0.000 0.898 230 R CA -0.042 56.067 56.100 0.015 0.000 1.046 230 R CB 0.077 30.383 30.300 0.010 0.000 1.026 230 R HN 0.154 nan 8.270 nan 0.000 0.512 231 I N 0.156 120.735 120.570 0.016 0.000 2.882 231 I HA 0.214 4.384 4.170 0.000 0.000 0.286 231 I C 0.442 176.569 176.117 0.017 0.000 1.139 231 I CA -0.526 60.782 61.300 0.014 0.000 1.379 231 I CB 0.887 38.895 38.000 0.013 0.000 1.410 231 I HN -0.138 nan 8.210 nan 0.000 0.594 232 T N 0.812 115.373 114.554 0.012 0.000 2.927 232 T HA 0.656 5.006 4.350 0.000 0.000 0.286 232 T C -2.607 172.098 174.700 0.007 0.000 1.040 232 T CA -1.953 60.153 62.100 0.009 0.000 1.010 232 T CB 1.182 70.053 68.868 0.005 0.000 1.177 232 T HN 0.513 nan 8.240 nan 0.000 0.546 233 P HA 0.388 nan 4.420 nan 0.000 0.267 233 P C 0.278 177.576 177.300 -0.002 0.000 1.200 233 P CA 0.056 63.155 63.100 -0.002 0.000 0.772 233 P CB 0.359 32.053 31.700 -0.009 0.000 0.855 234 G N 0.292 109.091 108.800 -0.003 0.000 3.356 234 G HA2 0.562 4.522 3.960 0.000 0.000 0.178 234 G HA3 0.562 4.522 3.960 0.000 0.000 0.178 234 G C -0.784 174.111 174.900 -0.008 0.000 1.130 234 G CA -0.251 44.847 45.100 -0.004 0.000 0.800 234 G HN 0.605 nan 8.290 nan 0.000 0.669 235 A N -0.802 122.013 122.820 -0.009 0.000 2.567 235 A HA 0.466 4.786 4.320 0.000 0.000 0.240 235 A C 1.611 179.187 177.584 -0.012 0.000 1.053 235 A CA 1.566 53.595 52.037 -0.013 0.000 0.755 235 A CB -0.750 18.241 19.000 -0.015 0.000 0.978 235 A HN 2.555 nan 8.150 nan 0.000 0.507 236 G N 1.297 110.088 108.800 -0.015 0.000 2.184 236 G HA2 0.116 4.076 3.960 0.000 0.000 0.264 236 G HA3 0.116 4.076 3.960 0.000 0.000 0.264 236 G C 1.704 176.595 174.900 -0.016 0.000 0.975 236 G CA 0.990 46.080 45.100 -0.016 0.000 0.642 236 G HN 2.854 nan 8.290 nan 0.000 0.536 237 G N -0.813 107.978 108.800 -0.014 0.000 2.160 237 G HA2 -0.204 3.756 3.960 0.000 0.000 0.251 237 G HA3 -0.204 3.756 3.960 0.000 0.000 0.251 237 G C 0.018 174.907 174.900 -0.019 0.000 1.008 237 G CA 1.178 46.269 45.100 -0.016 0.000 0.724 237 G HN 1.005 nan 8.290 nan 0.000 0.514 238 E N -1.004 119.188 120.200 -0.014 0.000 2.227 238 E HA 0.588 4.938 4.350 0.000 0.000 0.268 238 E C 0.136 176.735 176.600 -0.002 0.000 0.990 238 E CA -1.003 55.390 56.400 -0.012 0.000 0.856 238 E CB 1.296 30.993 29.700 -0.004 0.000 1.159 238 E HN 0.176 nan 8.360 nan 0.000 0.401 239 L N 3.306 124.534 121.223 0.008 0.000 2.334 239 L HA 0.086 4.427 4.340 0.000 0.000 0.286 239 L C 0.084 176.972 176.870 0.030 0.000 1.108 239 L CA -0.374 54.483 54.840 0.028 0.000 0.875 239 L CB 0.142 42.239 42.059 0.064 0.000 1.246 239 L HN 0.195 nan 8.230 nan 0.000 0.439 240 Q N 2.471 122.280 119.800 0.015 0.000 2.304 240 Q HA 0.028 4.368 4.340 0.000 0.000 0.260 240 Q C 0.956 176.954 176.000 -0.003 0.000 0.965 240 Q CA -0.292 55.516 55.803 0.009 0.000 0.898 240 Q CB 1.914 30.657 28.738 0.007 0.000 1.196 240 Q HN 0.523 nan 8.270 nan 0.000 0.402 241 L N 3.541 124.749 121.223 -0.025 0.000 2.046 241 L HA -0.170 4.170 4.340 0.000 0.000 0.208 241 L C 1.856 178.708 176.870 -0.030 0.000 1.077 241 L CA 2.146 56.943 54.840 -0.070 0.000 0.747 241 L CB -0.664 41.284 42.059 -0.186 0.000 0.896 241 L HN 0.665 nan 8.230 nan 0.000 0.432 242 T N -0.149 114.410 114.554 0.010 0.000 2.699 242 T HA -0.213 4.137 4.350 0.000 0.000 0.268 242 T C 1.471 176.182 174.700 0.018 0.000 1.036 242 T CA 1.778 63.898 62.100 0.033 0.000 1.147 242 T CB -0.413 68.466 68.868 0.018 0.000 0.862 242 T HN 0.440 nan 8.240 nan 0.000 0.446 243 D N 0.897 121.301 120.400 0.007 0.000 2.178 243 D HA -0.010 4.630 4.640 0.000 0.000 0.201 243 D C 2.244 178.548 176.300 0.007 0.000 0.980 243 D CA 1.139 55.142 54.000 0.007 0.000 0.842 243 D CB -0.355 40.448 40.800 0.005 0.000 0.948 243 D HN 0.448 nan 8.370 nan 0.000 0.472 244 A N 0.414 123.233 122.820 -0.002 0.000 1.897 244 A HA -0.055 4.265 4.320 0.000 0.000 0.215 244 A C 2.349 179.931 177.584 -0.004 0.000 1.181 244 A CA 0.554 52.584 52.037 -0.011 0.000 0.620 244 A CB -0.539 18.441 19.000 -0.033 0.000 0.821 244 A HN 0.147 nan 8.150 nan 0.000 0.443 245 I N -0.140 120.438 120.570 0.014 0.000 2.142 245 I HA -0.264 3.907 4.170 0.000 0.000 0.240 245 I C 2.280 178.435 176.117 0.063 0.000 1.078 245 I CA 1.905 63.239 61.300 0.056 0.000 1.343 245 I CB -0.423 37.643 38.000 0.110 0.000 1.046 245 I HN 0.329 nan 8.210 nan 0.000 0.405 246 D N 0.750 121.180 120.400 0.051 0.000 2.190 246 D HA -0.226 4.414 4.640 0.000 0.000 0.200 246 D C 1.961 178.282 176.300 0.035 0.000 0.992 246 D CA 1.104 55.131 54.000 0.044 0.000 0.854 246 D CB -0.005 40.813 40.800 0.029 0.000 0.936 246 D HN 0.156 nan 8.370 nan 0.000 0.462 247 L N 0.024 121.262 121.223 0.024 0.000 2.027 247 L HA -0.027 4.314 4.340 0.000 0.000 0.206 247 L C 2.122 179.005 176.870 0.022 0.000 1.074 247 L CA 1.418 56.268 54.840 0.017 0.000 0.745 247 L CB -0.564 41.498 42.059 0.006 0.000 0.898 247 L HN 0.161 nan 8.230 nan 0.000 0.433 248 L N -1.016 120.221 121.223 0.025 0.000 2.017 248 L HA -0.250 4.091 4.340 0.000 0.000 0.208 248 L C 2.598 179.529 176.870 0.102 0.000 1.073 248 L CA 1.649 56.514 54.840 0.042 0.000 0.745 248 L CB -0.549 41.520 42.059 0.017 0.000 0.894 248 L HN 0.290 nan 8.230 nan 0.000 0.432 249 I N 0.225 120.849 120.570 0.091 0.000 2.151 249 I HA -0.354 3.816 4.170 0.000 0.000 0.243 249 I C 1.970 178.111 176.117 0.040 0.000 1.080 249 I CA 1.510 62.847 61.300 0.061 0.000 1.339 249 I CB -0.331 37.696 38.000 0.045 0.000 1.039 249 I HN 0.278 nan 8.210 nan 0.000 0.409 250 D N 0.463 120.885 120.400 0.035 0.000 2.264 250 D HA -0.133 4.507 4.640 0.000 0.000 0.208 250 D C 1.466 177.782 176.300 0.026 0.000 0.966 250 D CA 0.956 54.971 54.000 0.025 0.000 0.864 250 D CB -0.124 40.688 40.800 0.020 0.000 0.933 250 D HN 0.431 nan 8.370 nan 0.000 0.499 251 E N -0.637 119.585 120.200 0.037 0.000 2.419 251 E HA 0.290 4.640 4.350 0.000 0.000 0.190 251 E C 0.946 177.577 176.600 0.052 0.000 1.040 251 E CA 0.012 56.435 56.400 0.037 0.000 0.900 251 E CB 0.421 30.140 29.700 0.031 0.000 1.054 251 E HN 0.180 nan 8.360 nan 0.000 0.462 252 G N 2.045 110.875 108.800 0.050 0.000 2.153 252 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 252 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 252 G C -0.009 174.930 174.900 0.065 0.000 0.994 252 G CA 0.495 45.620 45.100 0.043 0.000 0.698 252 G HN 0.524 nan 8.290 nan 0.000 0.521 253 H N 1.528 120.593 119.070 -0.008 0.000 2.764 253 H HA 0.497 5.053 4.556 0.000 0.000 0.341 253 H C -2.155 173.157 175.328 -0.027 0.000 1.072 253 H CA -1.054 54.991 56.048 -0.006 0.000 1.444 253 H CB 0.974 30.735 29.762 -0.003 0.000 1.458 253 H HN 0.154 nan 8.280 nan 0.000 0.572 254 P HA 0.127 nan 4.420 nan 0.000 0.282 254 P C -1.171 175.854 177.300 -0.458 0.000 1.274 254 P CA -0.273 62.594 63.100 -0.389 0.000 0.770 254 P CB 0.994 32.570 31.700 -0.206 0.000 0.867 255 V N 5.051 124.709 119.914 -0.427 0.000 2.444 255 V HA 0.346 4.466 4.120 0.000 0.000 0.294 255 V C 0.005 175.786 176.094 -0.521 0.000 1.022 255 V CA -0.517 61.597 62.300 -0.310 0.000 0.850 255 V CB 1.151 32.912 31.823 -0.104 0.000 0.992 255 V HN 0.607 nan 8.190 nan 0.000 0.426 256 H N 4.659 123.626 119.070 -0.171 0.000 2.670 256 H HA 0.699 5.255 4.556 0.000 0.000 0.361 256 H C -0.531 174.647 175.328 -0.250 0.000 1.169 256 H CA -0.515 55.393 56.048 -0.233 0.000 1.198 256 H CB 2.810 32.423 29.762 -0.248 0.000 1.700 256 H HN 0.681 nan 8.280 nan 0.000 0.542 257 I N -1.051 119.405 120.570 -0.191 0.000 2.545 257 I HA 0.445 4.615 4.170 0.000 0.000 0.292 257 I C -0.720 175.290 176.117 -0.178 0.000 1.040 257 I CA -1.147 59.965 61.300 -0.313 0.000 1.068 257 I CB 2.082 39.676 38.000 -0.677 0.000 1.251 257 I HN 0.054 nan 8.210 nan 0.000 0.424 258 V N 6.564 126.401 119.914 -0.129 0.000 2.383 258 V HA 0.362 4.483 4.120 0.000 0.000 0.275 258 V C 0.327 176.384 176.094 -0.061 0.000 1.036 258 V CA -0.298 61.962 62.300 -0.067 0.000 0.889 258 V CB 1.374 33.181 31.823 -0.027 0.000 0.985 258 V HN 0.533 nan 8.190 nan 0.000 0.459 259 I N 5.010 125.553 120.570 -0.045 0.000 2.337 259 I HA 0.218 4.389 4.170 0.000 0.000 0.291 259 I C 0.237 176.370 176.117 0.027 0.000 1.046 259 I CA -0.395 60.893 61.300 -0.020 0.000 1.324 259 I CB 0.458 38.437 38.000 -0.036 0.000 1.409 259 I HN 0.642 nan 8.210 nan 0.000 0.494 260 H N 6.460 125.500 119.070 -0.050 0.000 2.767 260 H HA 0.121 4.677 4.556 0.000 0.000 0.316 260 H C 0.575 175.879 175.328 -0.041 0.000 1.059 260 H CA 0.237 56.259 56.048 -0.043 0.000 1.461 260 H CB 1.026 30.760 29.762 -0.046 0.000 1.475 260 H HN 0.484 nan 8.280 nan 0.000 0.531 261 Q N 3.410 122.923 119.800 -0.479 0.000 2.259 261 Q HA 0.141 4.481 4.340 0.000 0.000 0.201 261 Q C 1.259 176.966 176.000 -0.488 0.000 0.938 261 Q CA 0.762 56.348 55.803 -0.362 0.000 0.872 261 Q CB 0.120 28.730 28.738 -0.214 0.000 0.971 261 Q HN 0.880 nan 8.270 nan 0.000 0.494 262 G N 1.386 109.654 108.800 -0.886 0.000 2.527 262 G HA2 0.059 4.020 3.960 0.000 0.000 0.279 262 G HA3 0.059 4.020 3.960 0.000 0.000 0.279 262 G C -0.064 174.700 174.900 -0.227 0.000 1.374 262 G CA -0.382 44.402 45.100 -0.527 0.000 1.053 262 G HN 0.034 nan 8.290 nan 0.000 0.539 263 K N -0.366 120.032 120.400 -0.004 0.000 2.295 263 K HA 0.312 4.632 4.320 0.000 0.000 0.270 263 K C 0.179 176.816 176.600 0.062 0.000 1.011 263 K CA -0.089 56.179 56.287 -0.032 0.000 0.953 263 K CB 0.554 32.987 32.500 -0.113 0.000 0.956 263 K HN 0.460 nan 8.250 nan 0.000 0.477 264 R N 3.220 123.649 120.500 -0.118 0.000 2.548 264 R HA 0.258 4.598 4.340 0.000 0.000 0.280 264 R C -1.569 174.616 176.300 -0.190 0.000 1.061 264 R CA -0.433 55.622 56.100 -0.076 0.000 0.915 264 R CB 0.862 31.168 30.300 0.010 0.000 1.210 264 R HN 0.771 nan 8.270 nan 0.000 0.442 265 H N 2.001 121.136 119.070 0.109 0.000 2.547 265 H HA 0.184 4.740 4.556 0.000 0.000 0.342 265 H C -1.008 174.403 175.328 0.137 0.000 1.048 265 H CA -0.629 55.500 56.048 0.136 0.000 1.204 265 H CB 2.216 32.094 29.762 0.193 0.000 1.493 265 H HN 0.496 nan 8.280 nan 0.000 0.511 266 D N 4.299 124.871 120.400 0.285 0.000 2.380 266 D HA 0.087 4.727 4.640 0.000 0.000 0.230 266 D C 0.689 177.160 176.300 0.286 0.000 1.154 266 D CA -0.340 53.817 54.000 0.261 0.000 0.859 266 D CB 0.523 41.510 40.800 0.312 0.000 1.045 266 D HN 0.484 nan 8.370 nan 0.000 0.495 267 L N 2.880 124.269 121.223 0.278 0.000 2.612 267 L HA 0.230 4.571 4.340 0.000 0.000 0.230 267 L C 2.165 179.250 176.870 0.359 0.000 1.140 267 L CA 0.037 55.081 54.840 0.339 0.000 0.896 267 L CB 0.133 42.352 42.059 0.267 0.000 1.065 267 L HN 0.444 nan 8.230 nan 0.000 0.447 268 G N 1.148 110.122 108.800 0.291 0.000 2.598 268 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 268 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 268 G C 0.413 175.459 174.900 0.244 0.000 1.131 268 G CA 0.325 45.591 45.100 0.276 0.000 0.785 268 G HN 0.627 nan 8.290 nan 0.000 0.539 269 N N -2.458 116.310 118.700 0.113 0.000 2.494 269 N HA 0.438 5.178 4.740 0.000 0.000 0.270 269 N C -2.517 172.827 175.510 -0.278 0.000 1.285 269 N CA -1.679 51.170 53.050 -0.334 0.000 0.812 269 N CB 1.860 40.224 38.487 -0.204 0.000 1.557 269 N HN -0.301 nan 8.380 nan 0.000 0.487 270 P HA -0.091 nan 4.420 nan 0.000 0.216 270 P C 1.403 178.744 177.300 0.068 0.000 1.153 270 P CA 2.132 65.185 63.100 -0.078 0.000 0.858 270 P CB -0.168 31.453 31.700 -0.133 0.000 0.789 271 G N -0.761 108.036 108.800 -0.006 0.000 2.475 271 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 271 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 271 G C 1.647 176.596 174.900 0.082 0.000 1.125 271 G CA 1.114 46.229 45.100 0.025 0.000 0.755 271 G HN 0.439 nan 8.290 nan 0.000 0.565 272 G N -1.172 107.706 108.800 0.129 0.000 2.709 272 G HA2 0.056 4.017 3.960 0.000 0.000 0.208 272 G HA3 0.056 4.017 3.960 0.000 0.000 0.208 272 G C 1.481 176.515 174.900 0.223 0.000 1.129 272 G CA 0.674 45.887 45.100 0.188 0.000 0.793 272 G HN 0.352 nan 8.290 nan 0.000 0.524 273 Y N 1.612 122.004 120.300 0.154 0.000 2.163 273 Y HA -0.028 4.523 4.550 0.000 0.000 0.288 273 Y C 2.422 178.376 175.900 0.090 0.000 1.136 273 Y CA 1.255 59.456 58.100 0.168 0.000 1.147 273 Y CB -0.210 38.466 38.460 0.361 0.000 0.987 273 Y HN 0.152 nan 8.280 nan 0.000 0.509 274 I N 0.634 121.188 120.570 -0.028 0.000 2.127 274 I HA -0.268 3.902 4.170 0.000 0.000 0.241 274 I C -0.592 175.428 176.117 -0.161 0.000 1.075 274 I CA 1.657 62.867 61.300 -0.150 0.000 1.334 274 I CB -1.660 36.329 38.000 -0.018 0.000 1.040 274 I HN 0.187 nan 8.210 nan 0.000 0.405 275 P HA -0.140 nan 4.420 nan 0.000 0.218 275 P C 1.382 178.590 177.300 -0.152 0.000 1.149 275 P CA 1.667 64.740 63.100 -0.044 0.000 0.817 275 P CB -0.048 31.687 31.700 0.057 0.000 0.785 276 A N -1.054 121.599 122.820 -0.279 0.000 1.898 276 A HA -0.203 4.117 4.320 0.000 0.000 0.216 276 A C 2.386 179.833 177.584 -0.227 0.000 1.181 276 A CA 1.616 53.318 52.037 -0.559 0.000 0.620 276 A CB -1.704 17.074 19.000 -0.370 0.000 0.819 276 A HN 0.193 nan 8.150 nan 0.000 0.442 277 C N -1.173 117.947 119.300 -0.300 0.000 2.413 277 C HA -0.094 4.366 4.460 0.000 0.000 0.277 277 C C 2.761 177.684 174.990 -0.111 0.000 1.228 277 C CA 1.184 60.050 59.018 -0.253 0.000 1.731 277 C CB -1.286 26.186 27.740 -0.447 0.000 2.042 277 C HN 0.467 nan 8.230 nan 0.000 0.468 278 V N 1.067 120.910 119.914 -0.117 0.000 2.287 278 V HA -0.247 3.873 4.120 0.000 0.000 0.248 278 V C 2.310 178.391 176.094 -0.021 0.000 1.053 278 V CA 2.560 64.826 62.300 -0.057 0.000 1.027 278 V CB -0.786 31.008 31.823 -0.048 0.000 0.646 278 V HN 0.507 nan 8.190 nan 0.000 0.447 279 D N -0.327 120.048 120.400 -0.041 0.000 2.104 279 D HA -0.189 4.451 4.640 0.000 0.000 0.194 279 D C 1.929 178.183 176.300 -0.076 0.000 0.994 279 D CA 1.727 55.694 54.000 -0.054 0.000 0.830 279 D CB -0.224 40.553 40.800 -0.038 0.000 0.959 279 D HN 0.430 nan 8.370 nan 0.000 0.452 280 F N 0.316 120.240 119.950 -0.043 0.000 2.206 280 F HA 0.132 4.659 4.527 0.000 0.000 0.298 280 F C 2.563 178.400 175.800 0.061 0.000 1.090 280 F CA 1.059 59.069 58.000 0.017 0.000 1.323 280 F CB -0.618 38.384 39.000 0.004 0.000 1.028 280 F HN 0.035 nan 8.300 nan 0.000 0.492 281 G N 0.298 109.207 108.800 0.183 0.000 2.440 281 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 281 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 281 G C 1.719 176.714 174.900 0.158 0.000 1.154 281 G CA 0.802 45.982 45.100 0.134 0.000 0.767 281 G HN 0.311 nan 8.290 nan 0.000 0.552 282 L N 0.787 122.067 121.223 0.094 0.000 2.191 282 L HA -0.046 4.294 4.340 0.000 0.000 0.212 282 L C 2.755 179.680 176.870 0.090 0.000 1.103 282 L CA 0.995 55.882 54.840 0.078 0.000 0.769 282 L CB -0.087 41.993 42.059 0.035 0.000 0.908 282 L HN 0.145 nan 8.230 nan 0.000 0.438 283 S N -2.690 113.069 115.700 0.098 0.000 2.558 283 S HA -0.010 4.460 4.470 0.000 0.000 0.217 283 S C 0.722 175.395 174.600 0.122 0.000 0.975 283 S CA -0.198 58.049 58.200 0.079 0.000 0.912 283 S CB -0.340 62.880 63.200 0.035 0.000 0.776 283 S HN 0.331 nan 8.310 nan 0.000 0.526 284 H N 2.588 121.719 119.070 0.102 0.000 2.848 284 H HA 0.105 4.661 4.556 0.000 0.000 0.317 284 H C -1.973 173.389 175.328 0.056 0.000 1.046 284 H CA -1.405 54.713 56.048 0.117 0.000 1.470 284 H CB 1.331 31.225 29.762 0.220 0.000 1.483 284 H HN 0.006 nan 8.280 nan 0.000 0.548 285 P HA -0.167 nan 4.420 nan 0.000 0.216 285 P C 1.507 178.793 177.300 -0.024 0.000 1.150 285 P CA 0.739 63.782 63.100 -0.095 0.000 0.837 285 P CB 0.448 32.046 31.700 -0.169 0.000 0.786 286 V N -2.207 117.732 119.914 0.041 0.000 2.379 286 V HA -0.153 3.967 4.120 0.000 0.000 0.243 286 V C 2.076 178.053 176.094 -0.195 0.000 1.035 286 V CA 1.575 63.781 62.300 -0.157 0.000 1.035 286 V CB -1.323 30.220 31.823 -0.468 0.000 0.673 286 V HN 0.045 nan 8.190 nan 0.000 0.457 287 Y N 0.943 121.392 120.300 0.247 0.000 2.490 287 Y HA 0.251 4.801 4.550 0.000 0.000 0.285 287 Y C 2.457 178.398 175.900 0.068 0.000 1.117 287 Y CA 0.418 58.557 58.100 0.065 0.000 1.262 287 Y CB -0.757 37.643 38.460 -0.100 0.000 1.043 287 Y HN 0.245 nan 8.280 nan 0.000 0.553 288 G N 1.218 110.153 108.800 0.225 0.000 2.764 288 G HA2 -0.426 3.535 3.960 0.000 0.000 0.219 288 G HA3 -0.426 3.535 3.960 0.000 0.000 0.219 288 G C 1.955 176.911 174.900 0.094 0.000 1.259 288 G CA 1.792 46.978 45.100 0.144 0.000 0.793 288 G HN 0.453 nan 8.290 nan 0.000 0.633 289 A N -0.651 122.212 122.820 0.071 0.000 1.892 289 A HA -0.147 4.173 4.320 0.000 0.000 0.218 289 A C 2.415 180.032 177.584 0.054 0.000 1.188 289 A CA 2.327 54.394 52.037 0.050 0.000 0.631 289 A CB -0.510 18.511 19.000 0.036 0.000 0.822 289 A HN 0.424 nan 8.150 nan 0.000 0.447 290 Q N -1.088 118.752 119.800 0.068 0.000 2.167 290 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 290 Q C 2.089 178.127 176.000 0.063 0.000 0.970 290 Q CA 1.018 56.861 55.803 0.066 0.000 0.855 290 Q CB -0.422 28.362 28.738 0.077 0.000 0.911 290 Q HN 0.574 nan 8.270 nan 0.000 0.438 291 L N 1.270 122.539 121.223 0.076 0.000 2.017 291 L HA -0.170 4.170 4.340 0.000 0.000 0.208 291 L C 2.478 179.370 176.870 0.037 0.000 1.073 291 L CA 1.647 56.519 54.840 0.052 0.000 0.745 291 L CB -0.498 41.594 42.059 0.056 0.000 0.894 291 L HN 0.119 nan 8.230 nan 0.000 0.432 292 K N -0.460 119.964 120.400 0.040 0.000 2.020 292 K HA -0.241 4.080 4.320 0.000 0.000 0.212 292 K C 1.741 178.356 176.600 0.025 0.000 1.050 292 K CA 2.087 58.392 56.287 0.029 0.000 0.929 292 K CB -0.170 32.347 32.500 0.030 0.000 0.714 292 K HN 0.312 nan 8.250 nan 0.000 0.443 293 D N 0.067 120.484 120.400 0.028 0.000 2.097 293 D HA -0.129 4.511 4.640 0.000 0.000 0.195 293 D C 1.805 178.120 176.300 0.026 0.000 0.989 293 D CA 1.376 55.392 54.000 0.026 0.000 0.827 293 D CB -0.302 40.513 40.800 0.026 0.000 0.966 293 D HN 0.364 nan 8.370 nan 0.000 0.456 294 A N 0.715 123.552 122.820 0.028 0.000 1.902 294 A HA -0.141 4.179 4.320 0.000 0.000 0.217 294 A C 2.376 179.976 177.584 0.026 0.000 1.181 294 A CA 1.012 53.065 52.037 0.027 0.000 0.623 294 A CB -0.724 18.292 19.000 0.026 0.000 0.818 294 A HN 0.206 nan 8.150 nan 0.000 0.443 295 I N -0.799 119.784 120.570 0.020 0.000 2.439 295 I HA -0.214 3.956 4.170 0.000 0.000 0.251 295 I C 2.426 178.554 176.117 0.019 0.000 1.139 295 I CA 1.174 62.483 61.300 0.015 0.000 1.438 295 I CB -0.214 37.788 38.000 0.004 0.000 1.085 295 I HN 0.286 nan 8.210 nan 0.000 0.427 296 K N 0.435 120.847 120.400 0.021 0.000 2.002 296 K HA -0.258 4.062 4.320 0.000 0.000 0.209 296 K C 2.177 178.796 176.600 0.031 0.000 1.048 296 K CA 1.564 57.864 56.287 0.022 0.000 0.930 296 K CB -0.225 32.286 32.500 0.019 0.000 0.714 296 K HN 0.271 nan 8.250 nan 0.000 0.438 297 Q N 0.840 120.659 119.800 0.032 0.000 2.061 297 Q HA -0.170 4.171 4.340 0.000 0.000 0.204 297 Q C 2.066 178.099 176.000 0.056 0.000 0.984 297 Q CA 1.560 57.385 55.803 0.037 0.000 0.846 297 Q CB -0.075 28.682 28.738 0.032 0.000 0.902 297 Q HN 0.274 nan 8.270 nan 0.000 0.421 298 I N 0.049 120.660 120.570 0.069 0.000 2.226 298 I HA -0.316 3.854 4.170 0.000 0.000 0.245 298 I C 2.069 178.291 176.117 0.175 0.000 1.100 298 I CA 0.929 62.305 61.300 0.127 0.000 1.374 298 I CB -0.147 37.917 38.000 0.107 0.000 1.057 298 I HN 0.255 nan 8.210 nan 0.000 0.413 299 L N 0.217 121.491 121.223 0.084 0.000 2.012 299 L HA -0.252 4.088 4.340 0.000 0.000 0.210 299 L C 2.785 179.713 176.870 0.096 0.000 1.073 299 L CA 1.568 56.446 54.840 0.063 0.000 0.748 299 L CB -0.708 41.364 42.059 0.021 0.000 0.891 299 L HN 0.263 nan 8.230 nan 0.000 0.431 300 A N -0.319 122.544 122.820 0.071 0.000 1.902 300 A HA -0.224 4.097 4.320 0.000 0.000 0.217 300 A C 2.142 179.761 177.584 0.057 0.000 1.181 300 A CA 1.716 53.785 52.037 0.055 0.000 0.623 300 A CB -0.439 18.582 19.000 0.036 0.000 0.818 300 A HN 0.459 nan 8.150 nan 0.000 0.443 301 E N -1.020 119.219 120.200 0.065 0.000 2.077 301 E HA -0.182 4.169 4.350 0.000 0.000 0.193 301 E C 1.967 178.568 176.600 0.001 0.000 0.989 301 E CA 1.151 57.563 56.400 0.020 0.000 0.800 301 E CB -0.306 29.394 29.700 -0.000 0.000 0.746 301 E HN 0.720 nan 8.360 nan 0.000 0.452 302 H N 0.551 119.624 119.070 0.005 0.000 2.353 302 H HA -0.106 4.450 4.556 0.000 0.000 0.300 302 H C 2.043 177.373 175.328 0.004 0.000 1.090 302 H CA 1.327 57.378 56.048 0.005 0.000 1.327 302 H CB 0.172 29.938 29.762 0.005 0.000 1.383 302 H HN 0.270 nan 8.280 nan 0.000 0.508 303 E N 0.486 120.755 120.200 0.114 0.000 2.023 303 E HA -0.179 4.171 4.350 0.000 0.000 0.196 303 E C 2.505 179.125 176.600 0.034 0.000 1.003 303 E CA 1.001 57.438 56.400 0.062 0.000 0.809 303 E CB -0.062 29.666 29.700 0.046 0.000 0.755 303 E HN 0.394 nan 8.360 nan 0.000 0.449 304 A N 1.329 124.161 122.820 0.020 0.000 1.892 304 A HA -0.232 4.089 4.320 0.000 0.000 0.218 304 A C 2.398 179.976 177.584 -0.009 0.000 1.188 304 A CA 2.162 54.201 52.037 0.003 0.000 0.631 304 A CB -0.930 18.069 19.000 -0.002 0.000 0.822 304 A HN 0.350 nan 8.150 nan 0.000 0.447 305 A N -0.247 122.556 122.820 -0.028 0.000 1.908 305 A HA -0.224 4.096 4.320 0.000 0.000 0.218 305 A C 1.877 179.449 177.584 -0.019 0.000 1.181 305 A CA 1.795 53.804 52.037 -0.046 0.000 0.627 305 A CB -0.636 18.296 19.000 -0.113 0.000 0.818 305 A HN 0.670 nan 8.150 nan 0.000 0.445 306 E N -1.094 119.108 120.200 0.003 0.000 2.338 306 E HA -0.131 4.220 4.350 0.000 0.000 0.197 306 E C 2.247 178.854 176.600 0.011 0.000 1.007 306 E CA 0.589 56.999 56.400 0.017 0.000 0.849 306 E CB -0.053 29.670 29.700 0.038 0.000 0.774 306 E HN 0.513 nan 8.360 nan 0.000 0.506 307 R N 0.309 120.813 120.500 0.007 0.000 2.055 307 R HA 0.119 4.459 4.340 0.000 0.000 0.221 307 R C 1.385 177.686 176.300 0.001 0.000 1.154 307 R CA 0.095 56.198 56.100 0.005 0.000 0.975 307 R CB 0.021 30.324 30.300 0.006 0.000 0.869 307 R HN 0.046 nan 8.270 nan 0.000 0.437 308 I N 0.000 120.568 120.570 -0.004 0.000 2.984 308 I HA 0.000 4.170 4.170 0.000 0.000 0.288 308 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 308 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 308 I HN 0.000 nan 8.210 nan 0.000 0.494