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 3eup_1_B DATA FIRST_RESID 2 DATA SEQUENCE KELSKSDRTR QFIIESTAPV FNVKGLAGTS LTDLTEATNL TKGSIYGNFE DATA SEQUENCE NKEAVAIAAF DYNWGHVKSV LTAKVQACNT YKEMLLVYSS MYNDADGSLF DATA SEQUENCE PVGGCPLLNT TIEADDTHDA LRKKAGEAIL SWKKNLVTII KKGIQAKEFR DATA SEQUENCE PDTDVTKIAF SMIALVEGAI LIHRATKNRA YSDYVFESLE DLIAGIEVKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.005 0.000 0.988 2 K CA 0.000 56.290 56.287 0.004 0.000 0.838 2 K CB 0.000 32.502 32.500 0.004 0.000 1.064 3 E N 1.467 121.670 120.200 0.004 0.000 2.249 3 E HA 0.268 4.616 4.350 -0.004 0.000 0.280 3 E C -0.475 176.128 176.600 0.005 0.000 1.016 3 E CA -0.522 55.880 56.400 0.004 0.000 0.830 3 E CB 0.915 30.616 29.700 0.002 0.000 1.081 3 E HN 0.220 nan 8.360 nan 0.000 0.395 4 L N 2.671 123.898 121.223 0.007 0.000 2.490 4 L HA 0.024 4.362 4.340 -0.004 0.000 0.274 4 L C 0.850 177.721 176.870 0.003 0.000 1.201 4 L CA -0.094 54.751 54.840 0.008 0.000 0.869 4 L CB 0.239 42.307 42.059 0.014 0.000 1.123 4 L HN 0.611 nan 8.230 nan 0.000 0.484 5 S N 2.201 117.901 115.700 -0.001 0.000 2.655 5 S HA 0.129 4.597 4.470 -0.004 0.000 0.265 5 S C 0.903 175.499 174.600 -0.006 0.000 1.240 5 S CA -0.679 57.518 58.200 -0.005 0.000 0.986 5 S CB 1.305 64.501 63.200 -0.008 0.000 0.985 5 S HN 0.709 nan 8.310 nan 0.000 0.562 6 K N 0.648 121.042 120.400 -0.010 0.000 2.063 6 K HA -0.162 4.156 4.320 -0.004 0.000 0.208 6 K C 2.205 178.798 176.600 -0.011 0.000 1.048 6 K CA 1.776 58.056 56.287 -0.012 0.000 0.928 6 K CB -0.718 31.773 32.500 -0.016 0.000 0.713 6 K HN 0.759 nan 8.250 nan 0.000 0.442 7 S N 1.290 116.981 115.700 -0.016 0.000 2.365 7 S HA -0.208 4.259 4.470 -0.004 0.000 0.225 7 S C 1.520 176.103 174.600 -0.028 0.000 1.039 7 S CA 1.624 59.808 58.200 -0.027 0.000 1.033 7 S CB -0.657 62.520 63.200 -0.038 0.000 0.887 7 S HN 0.357 nan 8.310 nan 0.000 0.447 8 D N 1.717 122.106 120.400 -0.018 0.000 2.117 8 D HA -0.056 4.582 4.640 -0.004 0.000 0.197 8 D C 2.271 178.584 176.300 0.022 0.000 0.987 8 D CA 1.161 55.157 54.000 -0.006 0.000 0.829 8 D CB -0.317 40.485 40.800 0.003 0.000 0.961 8 D HN 0.473 nan 8.370 nan 0.000 0.460 9 R N 0.051 120.566 120.500 0.025 0.000 2.092 9 R HA -0.020 4.318 4.340 -0.004 0.000 0.231 9 R C 2.334 178.682 176.300 0.081 0.000 1.119 9 R CA 1.209 57.337 56.100 0.046 0.000 0.970 9 R CB -0.268 30.045 30.300 0.021 0.000 0.864 9 R HN 0.121 nan 8.270 nan 0.000 0.440 10 T N 0.532 115.122 114.554 0.060 0.000 2.737 10 T HA -0.079 4.269 4.350 -0.004 0.000 0.265 10 T C 1.756 176.560 174.700 0.173 0.000 1.038 10 T CA 1.054 63.218 62.100 0.105 0.000 1.144 10 T CB -0.098 68.802 68.868 0.053 0.000 0.866 10 T HN 0.237 nan 8.240 nan 0.000 0.434 11 R N 0.741 121.295 120.500 0.090 0.000 2.083 11 R HA -0.142 4.195 4.340 -0.004 0.000 0.237 11 R C 2.701 179.122 176.300 0.202 0.000 1.137 11 R CA 1.533 57.705 56.100 0.121 0.000 0.951 11 R CB -0.318 29.905 30.300 -0.129 0.000 0.851 11 R HN 0.247 nan 8.270 nan 0.000 0.434 12 Q N 0.277 120.155 119.800 0.130 0.000 2.061 12 Q HA -0.197 4.141 4.340 -0.004 0.000 0.204 12 Q C 1.721 177.766 176.000 0.075 0.000 0.984 12 Q CA 1.778 57.639 55.803 0.097 0.000 0.846 12 Q CB -0.406 28.387 28.738 0.092 0.000 0.902 12 Q HN 0.346 nan 8.270 nan 0.000 0.421 13 F N -0.143 119.807 119.950 -0.001 0.000 2.134 13 F HA -0.138 4.387 4.527 -0.003 0.000 0.299 13 F C 1.702 177.489 175.800 -0.021 0.000 1.097 13 F CA 1.368 59.356 58.000 -0.018 0.000 1.264 13 F CB -0.215 38.783 39.000 -0.004 0.000 1.001 13 F HN 0.127 nan 8.300 nan 0.000 0.479 14 I N 0.107 120.699 120.570 0.037 0.000 2.163 14 I HA -0.338 3.830 4.170 -0.004 0.000 0.243 14 I C 2.348 178.355 176.117 -0.184 0.000 1.085 14 I CA 1.635 62.895 61.300 -0.066 0.000 1.347 14 I CB -0.499 37.607 38.000 0.176 0.000 1.044 14 I HN 0.150 nan 8.210 nan 0.000 0.408 15 I N 0.443 120.937 120.570 -0.126 0.000 2.163 15 I HA -0.269 3.899 4.170 -0.004 0.000 0.240 15 I C 2.476 178.328 176.117 -0.442 0.000 1.081 15 I CA 1.510 62.674 61.300 -0.227 0.000 1.353 15 I CB -0.428 37.478 38.000 -0.157 0.000 1.054 15 I HN 0.195 nan 8.210 nan 0.000 0.407 16 E N 0.551 120.418 120.200 -0.554 0.000 2.070 16 E HA -0.206 4.142 4.350 -0.004 0.000 0.197 16 E C 2.307 178.668 176.600 -0.397 0.000 1.004 16 E CA 1.842 57.887 56.400 -0.592 0.000 0.805 16 E CB -0.105 29.373 29.700 -0.370 0.000 0.744 16 E HN 0.381 nan 8.360 nan 0.000 0.451 17 S N -0.049 115.367 115.700 -0.473 0.000 2.383 17 S HA -0.122 4.346 4.470 -0.004 0.000 0.227 17 S C 2.202 176.657 174.600 -0.242 0.000 1.026 17 S CA 1.614 59.563 58.200 -0.418 0.000 0.981 17 S CB -0.213 62.591 63.200 -0.660 0.000 0.818 17 S HN 0.497 nan 8.310 nan 0.000 0.472 18 T N -0.480 113.962 114.554 -0.186 0.000 3.037 18 T HA 0.399 4.747 4.350 -0.004 0.000 0.252 18 T C 1.869 176.628 174.700 0.098 0.000 1.073 18 T CA 0.560 62.621 62.100 -0.064 0.000 1.091 18 T CB -0.192 68.688 68.868 0.020 0.000 0.935 18 T HN 0.255 nan 8.240 nan 0.000 0.488 19 A N 3.127 125.992 122.820 0.076 0.000 1.940 19 A HA 0.057 4.375 4.320 -0.004 0.000 0.219 19 A C 0.244 177.939 177.584 0.185 0.000 1.176 19 A CA 1.356 53.504 52.037 0.186 0.000 0.631 19 A CB -1.573 17.506 19.000 0.133 0.000 0.814 19 A HN 0.512 nan 8.150 nan 0.000 0.446 20 P HA -0.036 nan 4.420 nan 0.000 0.221 20 P C 1.495 178.827 177.300 0.054 0.000 1.150 20 P CA 0.915 64.061 63.100 0.077 0.000 0.800 20 P CB -0.113 31.605 31.700 0.029 0.000 0.787 21 V N -1.367 118.541 119.914 -0.010 0.000 2.323 21 V HA -0.183 3.935 4.120 -0.004 0.000 0.244 21 V C 2.160 178.199 176.094 -0.092 0.000 1.041 21 V CA 1.570 63.809 62.300 -0.103 0.000 1.025 21 V CB -1.447 30.235 31.823 -0.235 0.000 0.656 21 V HN -0.055 nan 8.190 nan 0.000 0.451 22 F N 1.046 121.009 119.950 0.023 0.000 2.126 22 F HA -0.180 4.344 4.527 -0.004 0.000 0.299 22 F C 2.364 178.214 175.800 0.083 0.000 1.096 22 F CA 2.002 60.032 58.000 0.049 0.000 1.255 22 F CB -0.763 38.270 39.000 0.055 0.000 0.997 22 F HN 0.200 nan 8.300 nan 0.000 0.479 23 N N -0.012 118.855 118.700 0.278 0.000 2.289 23 N HA -0.123 4.615 4.740 -0.004 0.000 0.184 23 N C 1.657 177.269 175.510 0.170 0.000 1.016 23 N CA 0.973 54.161 53.050 0.231 0.000 0.872 23 N CB -0.090 38.531 38.487 0.224 0.000 0.973 23 N HN 0.093 nan 8.380 nan 0.000 0.433 24 V N -0.201 119.785 119.914 0.120 0.000 2.575 24 V HA 0.067 4.185 4.120 -0.004 0.000 0.242 24 V C 1.781 177.913 176.094 0.063 0.000 1.045 24 V CA 1.120 63.469 62.300 0.082 0.000 1.065 24 V CB -0.039 31.815 31.823 0.051 0.000 0.717 24 V HN 0.222 nan 8.190 nan 0.000 0.467 25 K N -0.244 120.179 120.400 0.039 0.000 2.334 25 K HA 0.386 4.704 4.320 -0.004 0.000 0.195 25 K C 0.952 177.582 176.600 0.050 0.000 1.045 25 K CA 0.678 56.974 56.287 0.014 0.000 1.004 25 K CB 0.659 33.129 32.500 -0.050 0.000 0.837 25 K HN 0.485 nan 8.250 nan 0.000 0.510 26 G N 1.529 110.397 108.800 0.113 0.000 2.814 26 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.677 26 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.677 26 G C 0.217 175.256 174.900 0.231 0.000 1.429 26 G CA -0.254 44.952 45.100 0.177 0.000 0.868 26 G HN 0.120 nan 8.290 nan 0.000 0.553 27 L N 0.778 122.174 121.223 0.290 0.000 2.012 27 L HA 0.165 4.503 4.340 -0.004 0.000 0.210 27 L C 3.090 180.056 176.870 0.159 0.000 1.073 27 L CA 3.589 58.618 54.840 0.315 0.000 0.748 27 L CB -0.996 41.190 42.059 0.213 0.000 0.891 27 L HN 1.640 nan 8.230 nan 0.000 0.431 28 A N -0.875 122.002 122.820 0.094 0.000 1.969 28 A HA 0.028 4.346 4.320 -0.004 0.000 0.218 28 A C 2.199 179.799 177.584 0.026 0.000 1.169 28 A CA 1.303 53.369 52.037 0.047 0.000 0.635 28 A CB -1.293 17.728 19.000 0.035 0.000 0.810 28 A HN 0.543 nan 8.150 nan 0.000 0.445 29 G N -1.635 107.178 108.800 0.021 0.000 2.939 29 G HA2 0.250 4.207 3.960 -0.004 0.000 0.210 29 G HA3 0.250 4.207 3.960 -0.004 0.000 0.210 29 G C 0.426 175.295 174.900 -0.052 0.000 1.160 29 G CA 0.633 45.728 45.100 -0.008 0.000 0.770 29 G HN 0.337 nan 8.290 nan 0.000 0.543 30 T N 1.827 116.330 114.554 -0.086 0.000 2.727 30 T HA 0.445 4.793 4.350 -0.004 0.000 0.298 30 T C 0.593 175.211 174.700 -0.136 0.000 0.942 30 T CA -0.288 61.680 62.100 -0.220 0.000 0.997 30 T CB 1.103 69.617 68.868 -0.591 0.000 0.917 30 T HN 0.299 nan 8.240 nan 0.000 0.487 31 S N 3.493 119.128 115.700 -0.107 0.000 2.669 31 S HA 0.340 4.808 4.470 -0.004 0.000 0.270 31 S C 1.427 176.002 174.600 -0.042 0.000 1.225 31 S CA -0.933 57.237 58.200 -0.050 0.000 0.991 31 S CB 0.653 63.832 63.200 -0.035 0.000 0.987 31 S HN 0.436 nan 8.310 nan 0.000 0.552 32 L N 1.618 122.847 121.223 0.011 0.000 2.043 32 L HA -0.082 4.256 4.340 -0.004 0.000 0.212 32 L C 2.434 179.301 176.870 -0.005 0.000 1.075 32 L CA 2.435 57.296 54.840 0.035 0.000 0.752 32 L CB -1.654 40.450 42.059 0.076 0.000 0.891 32 L HN 0.962 nan 8.230 nan 0.000 0.432 33 T N -0.766 113.780 114.554 -0.013 0.000 2.867 33 T HA -0.142 4.206 4.350 -0.004 0.000 0.268 33 T C 1.475 176.147 174.700 -0.045 0.000 1.057 33 T CA 1.291 63.378 62.100 -0.021 0.000 1.136 33 T CB -0.406 68.453 68.868 -0.015 0.000 0.874 33 T HN 0.418 nan 8.240 nan 0.000 0.466 34 D N 1.326 121.683 120.400 -0.071 0.000 2.117 34 D HA -0.029 4.609 4.640 -0.004 0.000 0.197 34 D C 2.136 178.363 176.300 -0.121 0.000 0.987 34 D CA 0.809 54.745 54.000 -0.106 0.000 0.829 34 D CB -0.296 40.408 40.800 -0.160 0.000 0.961 34 D HN 0.341 nan 8.370 nan 0.000 0.460 35 L N 0.772 121.922 121.223 -0.121 0.000 2.027 35 L HA -0.141 4.197 4.340 -0.004 0.000 0.206 35 L C 2.788 179.609 176.870 -0.081 0.000 1.074 35 L CA 1.655 56.423 54.840 -0.119 0.000 0.745 35 L CB -0.973 41.021 42.059 -0.108 0.000 0.898 35 L HN 0.139 nan 8.230 nan 0.000 0.433 36 T N -3.155 111.368 114.554 -0.052 0.000 2.821 36 T HA -0.172 4.175 4.350 -0.004 0.000 0.267 36 T C 1.612 176.304 174.700 -0.013 0.000 1.046 36 T CA 1.162 63.248 62.100 -0.023 0.000 1.139 36 T CB -0.298 68.566 68.868 -0.007 0.000 0.871 36 T HN 0.343 nan 8.240 nan 0.000 0.454 37 E N 1.408 121.593 120.200 -0.026 0.000 2.150 37 E HA 0.081 4.429 4.350 -0.004 0.000 0.193 37 E C 2.504 179.090 176.600 -0.024 0.000 0.985 37 E CA 0.895 57.283 56.400 -0.020 0.000 0.814 37 E CB -0.264 29.419 29.700 -0.027 0.000 0.752 37 E HN 0.705 nan 8.360 nan 0.000 0.466 38 A N 0.813 123.601 122.820 -0.053 0.000 2.067 38 A HA -0.092 4.226 4.320 -0.004 0.000 0.217 38 A C 2.251 179.793 177.584 -0.070 0.000 1.156 38 A CA 1.634 53.625 52.037 -0.078 0.000 0.683 38 A CB -0.297 18.628 19.000 -0.125 0.000 0.808 38 A HN 0.345 nan 8.150 nan 0.000 0.455 39 T N -4.933 109.610 114.554 -0.018 0.000 2.969 39 T HA 0.125 4.473 4.350 -0.004 0.000 0.250 39 T C 0.584 175.419 174.700 0.226 0.000 1.021 39 T CA 0.583 62.743 62.100 0.101 0.000 1.003 39 T CB -0.474 68.449 68.868 0.093 0.000 1.040 39 T HN 0.481 nan 8.240 nan 0.000 0.492 40 N N 0.883 119.647 118.700 0.107 0.000 2.714 40 N HA -0.115 4.623 4.740 -0.004 0.000 0.250 40 N C -0.902 174.653 175.510 0.074 0.000 1.117 40 N CA 0.378 53.476 53.050 0.079 0.000 0.719 40 N CB -1.661 36.872 38.487 0.076 0.000 1.081 40 N HN 0.519 nan 8.380 nan 0.000 0.557 41 L N -0.077 121.194 121.223 0.080 0.000 2.334 41 L HA 0.514 4.852 4.340 -0.004 0.000 0.272 41 L C 1.200 178.087 176.870 0.029 0.000 1.020 41 L CA -0.880 53.996 54.840 0.060 0.000 0.812 41 L CB 1.447 43.559 42.059 0.088 0.000 1.264 41 L HN 0.122 nan 8.230 nan 0.000 0.439 42 T N -2.525 112.044 114.554 0.025 0.000 2.828 42 T HA 0.111 4.459 4.350 -0.004 0.000 0.290 42 T C 0.960 175.668 174.700 0.014 0.000 1.019 42 T CA -0.556 61.558 62.100 0.023 0.000 1.031 42 T CB 1.191 70.078 68.868 0.031 0.000 1.001 42 T HN 0.692 nan 8.240 nan 0.000 0.531 43 K N 0.854 121.275 120.400 0.035 0.000 2.044 43 K HA -0.138 4.180 4.320 -0.004 0.000 0.210 43 K C 2.366 179.031 176.600 0.107 0.000 1.049 43 K CA 1.923 58.254 56.287 0.072 0.000 0.927 43 K CB -1.155 31.432 32.500 0.145 0.000 0.713 43 K HN 0.810 nan 8.250 nan 0.000 0.443 44 G N -0.136 108.726 108.800 0.103 0.000 2.422 44 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.218 44 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.218 44 G C 1.506 176.458 174.900 0.088 0.000 1.140 44 G CA 0.938 46.105 45.100 0.111 0.000 0.775 44 G HN 0.426 nan 8.290 nan 0.000 0.545 45 S N 0.050 115.782 115.700 0.054 0.000 2.368 45 S HA -0.025 4.443 4.470 -0.004 0.000 0.224 45 S C 2.398 177.024 174.600 0.045 0.000 1.029 45 S CA 0.927 59.154 58.200 0.046 0.000 0.988 45 S CB -0.250 62.971 63.200 0.037 0.000 0.838 45 S HN 0.360 nan 8.310 nan 0.000 0.462 46 I N -0.082 120.478 120.570 -0.017 0.000 2.179 46 I HA -0.150 4.018 4.170 -0.004 0.000 0.242 46 I C 1.461 177.547 176.117 -0.052 0.000 1.088 46 I CA 1.291 62.532 61.300 -0.098 0.000 1.357 46 I CB -0.317 37.458 38.000 -0.375 0.000 1.051 46 I HN 0.341 nan 8.210 nan 0.000 0.409 47 Y N 0.434 120.827 120.300 0.154 0.000 2.490 47 Y HA 0.146 4.694 4.550 -0.003 0.000 0.281 47 Y C 2.173 178.135 175.900 0.104 0.000 1.174 47 Y CA 0.138 58.325 58.100 0.146 0.000 1.295 47 Y CB -0.731 37.793 38.460 0.106 0.000 1.062 47 Y HN 0.048 nan 8.280 nan 0.000 0.522 48 G N -0.678 108.231 108.800 0.181 0.000 2.777 48 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.211 48 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.211 48 G C 1.469 176.406 174.900 0.062 0.000 1.149 48 G CA 0.259 45.423 45.100 0.107 0.000 0.785 48 G HN 0.285 nan 8.290 nan 0.000 0.536 49 N N -0.691 118.051 118.700 0.070 0.000 2.407 49 N HA 0.180 4.918 4.740 -0.004 0.000 0.182 49 N C -0.664 174.667 175.510 -0.299 0.000 1.079 49 N CA 0.248 53.243 53.050 -0.092 0.000 0.882 49 N CB 0.716 39.168 38.487 -0.057 0.000 1.106 49 N HN 0.197 nan 8.380 nan 0.000 0.461 50 F N 0.503 120.524 119.950 0.118 0.000 2.563 50 F HA 0.266 4.790 4.527 -0.004 0.000 0.316 50 F C 1.590 177.529 175.800 0.233 0.000 1.076 50 F CA -0.900 57.196 58.000 0.160 0.000 0.921 50 F CB 2.236 41.337 39.000 0.169 0.000 1.209 50 F HN -0.214 nan 8.300 nan 0.000 0.462 51 E N 1.147 121.546 120.200 0.331 0.000 2.072 51 E HA -0.158 4.190 4.350 -0.004 0.000 0.191 51 E C -0.263 176.420 176.600 0.138 0.000 0.985 51 E CA 1.413 57.931 56.400 0.195 0.000 0.801 51 E CB 0.195 29.969 29.700 0.123 0.000 0.750 51 E HN 0.782 nan 8.360 nan 0.000 0.452 52 N N -2.270 116.542 118.700 0.187 0.000 3.179 52 N HA 0.026 4.764 4.740 -0.004 0.000 0.250 52 N C -0.239 175.399 175.510 0.212 0.000 1.507 52 N CA -0.674 52.363 53.050 -0.020 0.000 0.883 52 N CB 0.545 38.989 38.487 -0.072 0.000 1.435 52 N HN -0.185 nan 8.380 nan 0.000 0.532 53 K N -0.524 119.956 120.400 0.134 0.000 2.097 53 K HA -0.089 4.229 4.320 -0.004 0.000 0.206 53 K C 0.672 177.341 176.600 0.115 0.000 1.049 53 K CA 1.627 58.063 56.287 0.249 0.000 0.933 53 K CB -0.085 32.549 32.500 0.224 0.000 0.717 53 K HN 0.520 nan 8.250 nan 0.000 0.442 54 E N 0.449 120.677 120.200 0.046 0.000 2.085 54 E HA -0.190 4.158 4.350 -0.004 0.000 0.194 54 E C 1.815 178.458 176.600 0.071 0.000 0.994 54 E CA 1.505 57.918 56.400 0.022 0.000 0.801 54 E CB -0.360 29.306 29.700 -0.057 0.000 0.743 54 E HN 0.425 nan 8.360 nan 0.000 0.453 55 A N 0.522 123.405 122.820 0.106 0.000 1.933 55 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 55 A C 2.484 180.087 177.584 0.032 0.000 1.175 55 A CA 1.587 53.720 52.037 0.160 0.000 0.628 55 A CB -0.745 18.433 19.000 0.296 0.000 0.814 55 A HN 0.157 nan 8.150 nan 0.000 0.444 56 V N -0.148 119.651 119.914 -0.192 0.000 2.343 56 V HA -0.247 3.871 4.120 -0.004 0.000 0.247 56 V C 3.032 178.746 176.094 -0.633 0.000 1.051 56 V CA 1.920 63.846 62.300 -0.624 0.000 1.036 56 V CB -1.355 30.163 31.823 -0.509 0.000 0.654 56 V HN 0.608 nan 8.190 nan 0.000 0.451 57 A N -0.129 122.274 122.820 -0.694 0.000 1.933 57 A HA -0.159 4.159 4.320 -0.004 0.000 0.218 57 A C 2.193 179.586 177.584 -0.318 0.000 1.175 57 A CA 1.871 53.374 52.037 -0.890 0.000 0.628 57 A CB -0.534 18.164 19.000 -0.503 0.000 0.814 57 A HN 0.528 nan 8.150 nan 0.000 0.444 58 I N -0.452 120.053 120.570 -0.109 0.000 2.202 58 I HA -0.235 3.933 4.170 -0.004 0.000 0.242 58 I C 2.973 179.150 176.117 0.100 0.000 1.091 58 I CA 0.990 62.309 61.300 0.032 0.000 1.368 58 I CB -0.353 37.683 38.000 0.059 0.000 1.058 58 I HN 0.342 nan 8.210 nan 0.000 0.410 59 A N 0.822 123.680 122.820 0.062 0.000 1.902 59 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 59 A C 2.545 180.182 177.584 0.088 0.000 1.181 59 A CA 1.868 53.977 52.037 0.120 0.000 0.623 59 A CB -0.841 18.290 19.000 0.218 0.000 0.818 59 A HN 0.433 nan 8.150 nan 0.000 0.443 60 A N -0.989 121.802 122.820 -0.049 0.000 1.908 60 A HA -0.089 4.229 4.320 -0.004 0.000 0.218 60 A C 2.052 179.729 177.584 0.156 0.000 1.181 60 A CA 1.700 53.746 52.037 0.015 0.000 0.627 60 A CB -0.780 18.141 19.000 -0.130 0.000 0.818 60 A HN 0.743 nan 8.150 nan 0.000 0.445 61 F N 1.363 121.330 119.950 0.029 0.000 2.095 61 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 61 F C 1.760 177.662 175.800 0.171 0.000 1.104 61 F CA 2.263 60.320 58.000 0.095 0.000 1.232 61 F CB -0.287 38.730 39.000 0.029 0.000 0.987 61 F HN 0.243 nan 8.300 nan 0.000 0.475 62 D N -0.948 119.527 120.400 0.124 0.000 2.144 62 D HA -0.230 4.408 4.640 -0.004 0.000 0.199 62 D C 1.976 178.292 176.300 0.027 0.000 0.984 62 D CA 1.532 55.570 54.000 0.064 0.000 0.834 62 D CB -0.726 40.175 40.800 0.169 0.000 0.955 62 D HN 0.457 nan 8.370 nan 0.000 0.465 63 Y N 1.758 122.044 120.300 -0.023 0.000 2.133 63 Y HA -0.178 4.369 4.550 -0.004 0.000 0.287 63 Y C 1.980 177.856 175.900 -0.039 0.000 1.134 63 Y CA 1.490 59.578 58.100 -0.020 0.000 1.133 63 Y CB -0.236 38.225 38.460 0.003 0.000 0.987 63 Y HN -0.123 nan 8.280 nan 0.000 0.502 64 N N -0.078 118.651 118.700 0.049 0.000 2.084 64 N HA -0.273 4.464 4.740 -0.004 0.000 0.190 64 N C 1.842 177.296 175.510 -0.094 0.000 1.030 64 N CA 1.652 54.702 53.050 -0.001 0.000 0.849 64 N CB -1.095 37.472 38.487 0.133 0.000 1.012 64 N HN 0.655 nan 8.380 nan 0.000 0.423 65 W N 1.869 122.898 121.300 -0.452 0.000 2.418 65 W HA -0.056 4.603 4.660 -0.002 0.000 0.292 65 W C 1.952 178.253 176.519 -0.363 0.000 1.213 65 W CA 1.141 58.191 57.345 -0.490 0.000 1.283 65 W CB -0.284 28.667 29.460 -0.848 0.000 1.119 65 W HN 0.046 nan 8.180 nan 0.000 0.542 66 G N -0.381 108.217 108.800 -0.336 0.000 2.442 66 G HA2 -0.403 3.555 3.960 -0.004 0.000 0.219 66 G HA3 -0.403 3.555 3.960 -0.004 0.000 0.219 66 G C 1.147 175.784 174.900 -0.439 0.000 1.141 66 G CA 1.557 46.438 45.100 -0.364 0.000 0.763 66 G HN 0.442 nan 8.290 nan 0.000 0.554 67 H N 0.202 118.946 119.070 -0.542 0.000 2.321 67 H HA -0.028 4.526 4.556 -0.004 0.000 0.300 67 H C 2.564 177.569 175.328 -0.539 0.000 1.087 67 H CA 1.704 57.445 56.048 -0.510 0.000 1.319 67 H CB -0.253 29.210 29.762 -0.498 0.000 1.379 67 H HN 0.106 nan 8.280 nan 0.000 0.501 68 V N 1.054 120.519 119.914 -0.749 0.000 2.287 68 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 68 V C 2.404 177.918 176.094 -0.966 0.000 1.053 68 V CA 2.259 63.967 62.300 -0.986 0.000 1.027 68 V CB -0.464 30.712 31.823 -1.079 0.000 0.646 68 V HN 0.433 nan 8.190 nan 0.000 0.447 69 K N 0.668 120.451 120.400 -1.028 0.000 2.063 69 K HA -0.190 4.128 4.320 -0.004 0.000 0.208 69 K C 2.435 178.719 176.600 -0.527 0.000 1.048 69 K CA 1.883 57.697 56.287 -0.787 0.000 0.928 69 K CB -0.369 31.715 32.500 -0.694 0.000 0.713 69 K HN 0.660 nan 8.250 nan 0.000 0.442 70 S N 0.452 115.857 115.700 -0.492 0.000 2.406 70 S HA -0.074 4.394 4.470 -0.004 0.000 0.228 70 S C 2.139 176.515 174.600 -0.372 0.000 1.020 70 S CA 0.896 58.879 58.200 -0.362 0.000 0.965 70 S CB -0.434 62.588 63.200 -0.295 0.000 0.798 70 S HN 0.013 nan 8.310 nan 0.000 0.488 71 V N 1.804 121.415 119.914 -0.505 0.000 2.343 71 V HA -0.098 4.019 4.120 -0.004 0.000 0.247 71 V C 2.520 178.403 176.094 -0.353 0.000 1.051 71 V CA 1.772 63.812 62.300 -0.434 0.000 1.036 71 V CB -0.889 30.610 31.823 -0.539 0.000 0.654 71 V HN 0.494 nan 8.190 nan 0.000 0.451 72 L N 0.079 121.058 121.223 -0.407 0.000 2.046 72 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 72 L C 2.455 179.174 176.870 -0.252 0.000 1.077 72 L CA 2.479 57.114 54.840 -0.342 0.000 0.747 72 L CB -1.125 40.703 42.059 -0.385 0.000 0.896 72 L HN 0.353 nan 8.230 nan 0.000 0.432 73 T N 0.068 114.479 114.554 -0.240 0.000 2.684 73 T HA -0.184 4.164 4.350 -0.004 0.000 0.267 73 T C 1.933 176.547 174.700 -0.143 0.000 1.036 73 T CA 1.456 63.457 62.100 -0.165 0.000 1.148 73 T CB -0.633 68.142 68.868 -0.156 0.000 0.863 73 T HN 0.538 nan 8.240 nan 0.000 0.436 74 A N 1.828 124.550 122.820 -0.163 0.000 1.883 74 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 74 A C 2.289 179.797 177.584 -0.126 0.000 1.186 74 A CA 1.788 53.745 52.037 -0.134 0.000 0.624 74 A CB -0.488 18.426 19.000 -0.143 0.000 0.822 74 A HN 0.459 nan 8.150 nan 0.000 0.444 75 K N -0.699 119.610 120.400 -0.151 0.000 2.057 75 K HA -0.042 4.276 4.320 -0.004 0.000 0.206 75 K C 1.916 178.442 176.600 -0.123 0.000 1.050 75 K CA 1.306 57.509 56.287 -0.141 0.000 0.935 75 K CB -0.375 32.021 32.500 -0.175 0.000 0.715 75 K HN 0.288 nan 8.250 nan 0.000 0.439 76 V N 1.872 121.711 119.914 -0.124 0.000 2.343 76 V HA -0.259 3.858 4.120 -0.004 0.000 0.247 76 V C 2.115 178.170 176.094 -0.066 0.000 1.051 76 V CA 1.715 63.966 62.300 -0.082 0.000 1.036 76 V CB -0.401 31.390 31.823 -0.054 0.000 0.654 76 V HN 0.369 nan 8.190 nan 0.000 0.451 77 Q N -0.500 119.258 119.800 -0.071 0.000 2.291 77 Q HA -0.033 4.305 4.340 -0.004 0.000 0.205 77 Q C 2.053 178.012 176.000 -0.068 0.000 0.970 77 Q CA 1.276 57.042 55.803 -0.062 0.000 0.876 77 Q CB -0.225 28.477 28.738 -0.059 0.000 0.935 77 Q HN 0.665 nan 8.270 nan 0.000 0.455 78 A N -0.272 122.503 122.820 -0.075 0.000 2.251 78 A HA 0.053 4.371 4.320 -0.004 0.000 0.209 78 A C 0.619 178.158 177.584 -0.075 0.000 1.187 78 A CA -0.209 51.785 52.037 -0.072 0.000 0.823 78 A CB -0.009 18.948 19.000 -0.072 0.000 0.846 78 A HN 0.280 nan 8.150 nan 0.000 0.486 79 C N -0.312 118.939 119.300 -0.083 0.000 2.534 79 C HA 0.229 4.687 4.460 -0.004 0.000 0.385 79 C C 1.514 176.431 174.990 -0.121 0.000 1.264 79 C CA -0.168 58.796 59.018 -0.090 0.000 2.342 79 C CB -0.064 27.627 27.740 -0.082 0.000 2.564 79 C HN 0.703 nan 8.230 nan 0.000 0.603 80 N N -0.511 118.116 118.700 -0.122 0.000 2.220 80 N HA 0.071 4.808 4.740 -0.004 0.000 0.195 80 N C 0.017 175.404 175.510 -0.205 0.000 1.123 80 N CA 0.145 53.108 53.050 -0.144 0.000 0.874 80 N CB 0.424 38.852 38.487 -0.097 0.000 0.995 80 N HN 0.876 nan 8.380 nan 0.000 0.498 81 T N -3.766 110.658 114.554 -0.216 0.000 2.883 81 T HA 0.255 4.603 4.350 -0.004 0.000 0.301 81 T C 0.144 174.680 174.700 -0.273 0.000 1.158 81 T CA -0.738 61.197 62.100 -0.275 0.000 1.007 81 T CB 0.911 69.703 68.868 -0.127 0.000 1.186 81 T HN -0.109 nan 8.240 nan 0.000 0.499 82 Y N 0.953 121.228 120.300 -0.042 0.000 2.224 82 Y HA 0.044 4.592 4.550 -0.004 0.000 0.289 82 Y C 2.738 178.757 175.900 0.198 0.000 1.146 82 Y CA 1.581 59.706 58.100 0.042 0.000 1.182 82 Y CB -0.330 38.113 38.460 -0.028 0.000 0.983 82 Y HN 0.776 nan 8.280 nan 0.000 0.524 83 K N 0.373 120.961 120.400 0.314 0.000 2.074 83 K HA -0.240 4.078 4.320 -0.004 0.000 0.209 83 K C 1.806 178.549 176.600 0.238 0.000 1.048 83 K CA 1.898 58.433 56.287 0.415 0.000 0.926 83 K CB -0.037 32.640 32.500 0.296 0.000 0.713 83 K HN 0.100 nan 8.250 nan 0.000 0.444 84 E N 0.540 120.813 120.200 0.121 0.000 2.150 84 E HA -0.124 4.224 4.350 -0.004 0.000 0.193 84 E C 1.957 178.594 176.600 0.062 0.000 0.985 84 E CA 1.141 57.581 56.400 0.067 0.000 0.814 84 E CB -0.139 29.566 29.700 0.007 0.000 0.752 84 E HN 0.472 nan 8.360 nan 0.000 0.466 85 M N -0.121 119.529 119.600 0.083 0.000 2.149 85 M HA -0.137 4.341 4.480 -0.004 0.000 0.261 85 M C 1.981 178.360 176.300 0.131 0.000 1.064 85 M CA 1.179 56.529 55.300 0.083 0.000 1.102 85 M CB -0.248 32.434 32.600 0.138 0.000 1.369 85 M HN 0.043 nan 8.290 nan 0.000 0.408 86 L N -0.457 120.899 121.223 0.222 0.000 2.552 86 L HA -0.019 4.319 4.340 -0.004 0.000 0.227 86 L C 1.281 178.353 176.870 0.337 0.000 1.146 86 L CA 0.316 55.336 54.840 0.300 0.000 0.858 86 L CB -0.179 42.024 42.059 0.239 0.000 0.969 86 L HN 0.340 nan 8.230 nan 0.000 0.451 87 L N -0.429 120.915 121.223 0.201 0.000 3.066 87 L HA 0.105 4.443 4.340 -0.004 0.000 0.265 87 L C 1.602 178.514 176.870 0.070 0.000 1.232 87 L CA -0.232 54.727 54.840 0.199 0.000 1.031 87 L CB 0.675 42.827 42.059 0.156 0.000 1.379 87 L HN 0.044 nan 8.230 nan 0.000 0.563 88 V N -4.775 115.069 119.914 -0.117 0.000 3.380 88 V HA -0.125 3.993 4.120 -0.004 0.000 0.268 88 V C 1.953 177.920 176.094 -0.213 0.000 1.168 88 V CA 0.821 62.991 62.300 -0.217 0.000 1.156 88 V CB -1.063 30.569 31.823 -0.319 0.000 0.785 88 V HN 0.313 nan 8.190 nan 0.000 0.487 89 Y N 1.324 121.695 120.300 0.118 0.000 2.200 89 Y HA -0.108 4.440 4.550 -0.003 0.000 0.290 89 Y C 3.154 179.030 175.900 -0.040 0.000 1.137 89 Y CA 1.878 60.089 58.100 0.185 0.000 1.163 89 Y CB -0.899 37.803 38.460 0.403 0.000 0.988 89 Y HN 0.326 nan 8.280 nan 0.000 0.518 90 S N -0.192 115.373 115.700 -0.225 0.000 2.359 90 S HA -0.244 4.224 4.470 -0.004 0.000 0.224 90 S C 2.399 176.770 174.600 -0.382 0.000 1.035 90 S CA 1.927 59.605 58.200 -0.870 0.000 1.018 90 S CB -0.760 62.027 63.200 -0.689 0.000 0.876 90 S HN 0.619 nan 8.310 nan 0.000 0.448 91 S N 0.905 116.489 115.700 -0.193 0.000 2.382 91 S HA -0.114 4.354 4.470 -0.004 0.000 0.228 91 S C 2.048 176.613 174.600 -0.058 0.000 1.027 91 S CA 1.432 59.560 58.200 -0.120 0.000 0.991 91 S CB -0.703 62.440 63.200 -0.095 0.000 0.823 91 S HN 0.625 nan 8.310 nan 0.000 0.469 92 M N -0.285 119.314 119.600 -0.002 0.000 2.108 92 M HA -0.101 4.376 4.480 -0.004 0.000 0.261 92 M C 2.126 178.613 176.300 0.311 0.000 1.066 92 M CA 1.859 57.229 55.300 0.116 0.000 1.107 92 M CB -0.255 32.423 32.600 0.130 0.000 1.356 92 M HN 0.489 nan 8.290 nan 0.000 0.406 93 Y N 0.168 120.549 120.300 0.135 0.000 2.314 93 Y HA -0.021 4.527 4.550 -0.003 0.000 0.294 93 Y C 1.477 177.317 175.900 -0.100 0.000 1.119 93 Y CA 1.896 59.994 58.100 -0.004 0.000 1.179 93 Y CB -0.133 38.304 38.460 -0.038 0.000 1.025 93 Y HN 0.359 nan 8.280 nan 0.000 0.541 94 N N -0.615 117.986 118.700 -0.166 0.000 2.409 94 N HA -0.029 4.709 4.740 -0.004 0.000 0.174 94 N C -0.429 174.969 175.510 -0.187 0.000 1.037 94 N CA 0.228 53.129 53.050 -0.248 0.000 0.898 94 N CB 0.142 38.512 38.487 -0.196 0.000 1.010 94 N HN 0.108 nan 8.380 nan 0.000 0.445 95 D N 0.563 120.889 120.400 -0.123 0.000 2.414 95 D HA 0.220 4.858 4.640 -0.004 0.000 0.242 95 D C 0.619 176.870 176.300 -0.082 0.000 1.129 95 D CA 0.462 54.409 54.000 -0.089 0.000 0.885 95 D CB 0.643 41.405 40.800 -0.064 0.000 1.198 95 D HN 0.283 nan 8.370 nan 0.000 0.437 96 A N 2.952 125.731 122.820 -0.068 0.000 2.832 96 A HA -0.265 4.053 4.320 -0.004 0.000 0.280 96 A C 0.817 178.363 177.584 -0.064 0.000 1.464 96 A CA 1.110 53.116 52.037 -0.052 0.000 0.804 96 A CB -1.966 17.015 19.000 -0.031 0.000 1.020 96 A HN 0.745 nan 8.150 nan 0.000 0.563 97 D N -3.038 117.305 120.400 -0.096 0.000 2.701 97 D HA 0.029 4.667 4.640 -0.004 0.000 0.235 97 D C 1.691 177.904 176.300 -0.146 0.000 1.155 97 D CA 3.170 57.102 54.000 -0.114 0.000 0.649 97 D CB -1.282 39.484 40.800 -0.057 0.000 1.050 97 D HN 2.460 nan 8.370 nan 0.000 0.425 98 G N -1.628 107.045 108.800 -0.212 0.000 2.176 98 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.253 98 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.253 98 G C 1.217 176.110 174.900 -0.011 0.000 0.979 98 G CA 0.665 45.629 45.100 -0.227 0.000 0.641 98 G HN 0.616 nan 8.290 nan 0.000 0.530 99 S N -0.151 115.551 115.700 0.004 0.000 2.555 99 S HA 0.105 4.573 4.470 -0.004 0.000 0.230 99 S C 2.114 176.773 174.600 0.098 0.000 0.978 99 S CA 1.143 59.373 58.200 0.049 0.000 0.934 99 S CB -0.059 63.153 63.200 0.020 0.000 0.766 99 S HN 0.337 nan 8.310 nan 0.000 0.533 100 L N -0.191 121.101 121.223 0.116 0.000 2.313 100 L HA 0.268 4.606 4.340 -0.004 0.000 0.214 100 L C 0.398 177.384 176.870 0.193 0.000 1.119 100 L CA 0.871 55.783 54.840 0.121 0.000 0.809 100 L CB -0.566 41.522 42.059 0.048 0.000 0.933 100 L HN 0.181 nan 8.230 nan 0.000 0.449 101 F N -0.067 119.931 119.950 0.081 0.000 2.370 101 F HA 0.375 4.899 4.527 -0.004 0.000 0.324 101 F C -1.505 174.394 175.800 0.166 0.000 1.116 101 F CA -2.685 55.403 58.000 0.148 0.000 1.123 101 F CB -0.206 38.893 39.000 0.164 0.000 1.238 101 F HN -0.213 nan 8.300 nan 0.000 0.536 102 P HA -0.003 nan 4.420 nan 0.000 0.269 102 P C -0.812 176.606 177.300 0.197 0.000 1.217 102 P CA -0.241 62.965 63.100 0.176 0.000 0.783 102 P CB 0.268 32.075 31.700 0.178 0.000 0.898 103 V N 1.877 121.865 119.914 0.122 0.000 2.557 103 V HA 0.242 4.360 4.120 -0.004 0.000 0.301 103 V C 1.648 177.826 176.094 0.139 0.000 1.026 103 V CA 2.110 64.476 62.300 0.110 0.000 1.137 103 V CB -0.542 31.321 31.823 0.067 0.000 0.917 103 V HN 1.056 nan 8.190 nan 0.000 0.484 104 G N 2.974 111.858 108.800 0.141 0.000 2.179 104 G HA2 0.171 4.129 3.960 -0.004 0.000 0.220 104 G HA3 0.171 4.129 3.960 -0.004 0.000 0.220 104 G C 0.898 175.916 174.900 0.197 0.000 0.990 104 G CA 0.162 45.352 45.100 0.149 0.000 0.646 104 G HN 2.253 nan 8.290 nan 0.000 0.517 105 G N -1.297 107.652 108.800 0.249 0.000 2.484 105 G HA2 0.089 4.046 3.960 -0.004 0.000 0.225 105 G HA3 0.089 4.046 3.960 -0.004 0.000 0.225 105 G C 0.848 176.026 174.900 0.462 0.000 1.250 105 G CA 0.643 45.931 45.100 0.313 0.000 0.926 105 G HN 1.998 nan 8.290 nan 0.000 0.581 106 C N 3.856 123.414 119.300 0.429 0.000 2.624 106 C HA 0.552 5.010 4.460 -0.004 0.000 0.397 106 C C 0.365 175.613 174.990 0.430 0.000 1.331 106 C CA -0.376 58.982 59.018 0.568 0.000 1.716 106 C CB 0.369 28.391 27.740 0.470 0.000 2.452 106 C HN 0.602 nan 8.230 nan 0.000 0.586 107 P HA -0.101 nan 4.420 nan 0.000 0.225 107 P C 1.510 179.058 177.300 0.413 0.000 1.156 107 P CA 0.779 64.121 63.100 0.403 0.000 0.787 107 P CB 0.054 31.965 31.700 0.351 0.000 0.802 108 L N -0.111 121.280 121.223 0.280 0.000 2.027 108 L HA -0.094 4.244 4.340 -0.004 0.000 0.206 108 L C 2.387 179.309 176.870 0.088 0.000 1.074 108 L CA 1.572 56.445 54.840 0.054 0.000 0.745 108 L CB -1.805 40.018 42.059 -0.393 0.000 0.898 108 L HN -0.162 nan 8.230 nan 0.000 0.433 109 L N 0.300 121.609 121.223 0.143 0.000 1.989 109 L HA -0.252 4.086 4.340 -0.004 0.000 0.211 109 L C 2.275 179.208 176.870 0.106 0.000 1.071 109 L CA 1.914 56.824 54.840 0.115 0.000 0.749 109 L CB -1.145 40.995 42.059 0.134 0.000 0.890 109 L HN 0.404 nan 8.230 nan 0.000 0.431 110 N N -1.248 117.544 118.700 0.154 0.000 2.120 110 N HA -0.135 4.603 4.740 -0.004 0.000 0.188 110 N C 1.735 177.311 175.510 0.110 0.000 1.024 110 N CA 1.881 55.016 53.050 0.142 0.000 0.852 110 N CB -0.734 37.866 38.487 0.188 0.000 1.003 110 N HN 0.397 nan 8.380 nan 0.000 0.424 111 T N 0.327 114.949 114.554 0.113 0.000 2.812 111 T HA -0.047 4.301 4.350 -0.004 0.000 0.264 111 T C 1.898 176.560 174.700 -0.063 0.000 1.042 111 T CA 1.399 63.506 62.100 0.012 0.000 1.140 111 T CB -0.467 68.344 68.868 -0.094 0.000 0.870 111 T HN 0.278 nan 8.240 nan 0.000 0.445 112 T N 2.746 117.263 114.554 -0.063 0.000 2.684 112 T HA -0.059 4.288 4.350 -0.004 0.000 0.267 112 T C 1.916 176.596 174.700 -0.033 0.000 1.036 112 T CA 0.878 62.934 62.100 -0.073 0.000 1.148 112 T CB -0.304 68.533 68.868 -0.052 0.000 0.863 112 T HN 0.200 nan 8.240 nan 0.000 0.436 113 I N 1.206 121.775 120.570 -0.002 0.000 2.286 113 I HA -0.099 4.069 4.170 -0.004 0.000 0.248 113 I C 2.469 178.594 176.117 0.013 0.000 1.115 113 I CA 1.382 62.687 61.300 0.009 0.000 1.392 113 I CB -1.064 36.951 38.000 0.024 0.000 1.065 113 I HN 0.424 nan 8.210 nan 0.000 0.418 114 E N 0.890 121.104 120.200 0.023 0.000 2.086 114 E HA -0.064 4.284 4.350 -0.004 0.000 0.190 114 E C 2.237 178.855 176.600 0.030 0.000 0.975 114 E CA 0.982 57.404 56.400 0.037 0.000 0.813 114 E CB 0.126 29.864 29.700 0.063 0.000 0.768 114 E HN 0.367 nan 8.360 nan 0.000 0.457 115 A N 1.595 124.418 122.820 0.006 0.000 2.072 115 A HA -0.111 4.207 4.320 -0.004 0.000 0.216 115 A C 1.649 179.225 177.584 -0.013 0.000 1.156 115 A CA 1.127 53.168 52.037 0.007 0.000 0.701 115 A CB -0.333 18.615 19.000 -0.087 0.000 0.816 115 A HN 0.500 nan 8.150 nan 0.000 0.458 116 D N 0.736 121.119 120.400 -0.029 0.000 2.133 116 D HA -0.190 4.448 4.640 -0.004 0.000 0.195 116 D C 0.332 176.622 176.300 -0.017 0.000 0.997 116 D CA 1.702 55.681 54.000 -0.035 0.000 0.840 116 D CB -0.500 40.278 40.800 -0.036 0.000 0.947 116 D HN 0.384 nan 8.370 nan 0.000 0.452 117 D N -1.204 119.195 120.400 -0.003 0.000 2.501 117 D HA 0.085 4.723 4.640 -0.004 0.000 0.224 117 D C 0.914 177.223 176.300 0.015 0.000 1.202 117 D CA 0.533 54.535 54.000 0.002 0.000 0.829 117 D CB 0.928 41.726 40.800 -0.002 0.000 1.023 117 D HN 0.489 nan 8.370 nan 0.000 0.499 118 T N -3.696 110.877 114.554 0.033 0.000 2.992 118 T HA 0.056 4.404 4.350 -0.004 0.000 0.255 118 T C 0.441 175.199 174.700 0.098 0.000 0.938 118 T CA -0.050 62.078 62.100 0.047 0.000 0.895 118 T CB 0.623 69.515 68.868 0.041 0.000 1.221 118 T HN 0.181 nan 8.240 nan 0.000 0.512 119 H N 0.267 119.320 119.070 -0.028 0.000 3.059 119 H HA 0.311 4.864 4.556 -0.004 0.000 0.302 119 H C -0.380 174.920 175.328 -0.046 0.000 1.264 119 H CA -0.395 55.633 56.048 -0.033 0.000 1.615 119 H CB 1.407 31.147 29.762 -0.036 0.000 1.795 119 H HN 0.042 nan 8.280 nan 0.000 0.556 120 D N 3.020 123.467 120.400 0.077 0.000 2.117 120 D HA -0.114 4.524 4.640 -0.004 0.000 0.197 120 D C 2.170 178.391 176.300 -0.132 0.000 0.987 120 D CA 1.722 55.704 54.000 -0.030 0.000 0.829 120 D CB 0.306 41.107 40.800 0.001 0.000 0.961 120 D HN 0.651 nan 8.370 nan 0.000 0.460 121 A N -0.110 122.617 122.820 -0.156 0.000 1.902 121 A HA -0.126 4.192 4.320 -0.004 0.000 0.217 121 A C 2.027 179.379 177.584 -0.387 0.000 1.181 121 A CA 0.991 52.901 52.037 -0.212 0.000 0.623 121 A CB -0.677 18.265 19.000 -0.098 0.000 0.818 121 A HN 0.337 nan 8.150 nan 0.000 0.443 122 L N -0.544 120.223 121.223 -0.760 0.000 2.109 122 L HA -0.003 4.335 4.340 -0.004 0.000 0.207 122 L C 2.384 178.984 176.870 -0.449 0.000 1.086 122 L CA 1.530 55.992 54.840 -0.631 0.000 0.760 122 L CB -0.785 40.831 42.059 -0.737 0.000 0.910 122 L HN 0.353 nan 8.230 nan 0.000 0.437 123 R N 0.360 120.663 120.500 -0.328 0.000 2.091 123 R HA -0.196 4.142 4.340 -0.004 0.000 0.238 123 R C 2.158 178.337 176.300 -0.202 0.000 1.136 123 R CA 1.690 57.656 56.100 -0.222 0.000 0.959 123 R CB -0.192 30.028 30.300 -0.133 0.000 0.856 123 R HN 0.402 nan 8.270 nan 0.000 0.437 124 K N 0.179 120.474 120.400 -0.176 0.000 2.103 124 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 124 K C 2.117 178.642 176.600 -0.124 0.000 1.048 124 K CA 1.378 57.593 56.287 -0.120 0.000 0.930 124 K CB -0.019 32.430 32.500 -0.086 0.000 0.716 124 K HN 0.085 nan 8.250 nan 0.000 0.444 125 K N 0.426 120.710 120.400 -0.192 0.000 2.097 125 K HA -0.062 4.256 4.320 -0.004 0.000 0.205 125 K C 2.215 178.684 176.600 -0.218 0.000 1.050 125 K CA 1.191 57.384 56.287 -0.157 0.000 0.938 125 K CB -0.268 32.115 32.500 -0.196 0.000 0.718 125 K HN 0.127 nan 8.250 nan 0.000 0.442 126 A N 1.504 124.073 122.820 -0.418 0.000 1.877 126 A HA -0.095 4.222 4.320 -0.004 0.000 0.216 126 A C 2.535 180.033 177.584 -0.144 0.000 1.186 126 A CA 2.126 53.951 52.037 -0.353 0.000 0.620 126 A CB -1.273 17.512 19.000 -0.358 0.000 0.822 126 A HN 0.380 nan 8.150 nan 0.000 0.443 127 G N -0.528 108.207 108.800 -0.108 0.000 2.476 127 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.218 127 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.218 127 G C 1.445 176.356 174.900 0.019 0.000 1.164 127 G CA 1.181 46.261 45.100 -0.034 0.000 0.768 127 G HN 0.652 nan 8.290 nan 0.000 0.560 128 E N 0.319 120.531 120.200 0.018 0.000 2.106 128 E HA 0.070 4.418 4.350 -0.004 0.000 0.192 128 E C 2.888 179.560 176.600 0.120 0.000 0.984 128 E CA 0.672 57.114 56.400 0.070 0.000 0.806 128 E CB -0.142 29.600 29.700 0.069 0.000 0.750 128 E HN 0.419 nan 8.360 nan 0.000 0.458 129 A N 1.183 124.059 122.820 0.094 0.000 1.898 129 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 129 A C 2.168 179.873 177.584 0.202 0.000 1.181 129 A CA 0.901 53.004 52.037 0.111 0.000 0.620 129 A CB -0.440 18.382 19.000 -0.297 0.000 0.819 129 A HN 0.142 nan 8.150 nan 0.000 0.442 130 I N -0.259 120.391 120.570 0.134 0.000 2.179 130 I HA -0.238 3.930 4.170 -0.004 0.000 0.242 130 I C 2.402 178.662 176.117 0.239 0.000 1.088 130 I CA 1.371 62.813 61.300 0.237 0.000 1.357 130 I CB -0.533 37.561 38.000 0.157 0.000 1.051 130 I HN 0.322 nan 8.210 nan 0.000 0.409 131 L N -0.196 121.140 121.223 0.187 0.000 2.093 131 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 131 L C 2.631 179.587 176.870 0.143 0.000 1.085 131 L CA 0.966 55.898 54.840 0.153 0.000 0.755 131 L CB -0.450 41.692 42.059 0.139 0.000 0.904 131 L HN 0.154 nan 8.230 nan 0.000 0.435 132 S N -1.028 114.792 115.700 0.201 0.000 2.368 132 S HA -0.189 4.279 4.470 -0.004 0.000 0.224 132 S C 1.538 176.317 174.600 0.298 0.000 1.029 132 S CA 0.901 59.232 58.200 0.217 0.000 0.988 132 S CB -0.371 62.969 63.200 0.233 0.000 0.838 132 S HN 0.529 nan 8.310 nan 0.000 0.462 133 W N 3.324 124.722 121.300 0.162 0.000 2.335 133 W HA -0.095 4.562 4.660 -0.004 0.000 0.311 133 W C 2.191 178.731 176.519 0.035 0.000 1.213 133 W CA 1.398 58.838 57.345 0.157 0.000 1.274 133 W CB -0.752 28.865 29.460 0.262 0.000 1.148 133 W HN 0.109 nan 8.180 nan 0.000 0.498 134 K N 1.324 121.731 120.400 0.011 0.000 2.063 134 K HA -0.257 4.061 4.320 -0.004 0.000 0.208 134 K C 2.139 178.633 176.600 -0.175 0.000 1.048 134 K CA 2.149 58.240 56.287 -0.327 0.000 0.928 134 K CB -0.783 31.335 32.500 -0.637 0.000 0.713 134 K HN 0.258 nan 8.250 nan 0.000 0.442 135 K N 0.345 120.719 120.400 -0.044 0.000 2.057 135 K HA -0.158 4.160 4.320 -0.004 0.000 0.207 135 K C 1.662 178.283 176.600 0.036 0.000 1.049 135 K CA 1.614 57.899 56.287 -0.004 0.000 0.931 135 K CB -0.106 32.418 32.500 0.040 0.000 0.714 135 K HN 0.127 nan 8.250 nan 0.000 0.440 136 N N 1.237 120.001 118.700 0.107 0.000 2.120 136 N HA -0.147 4.591 4.740 -0.004 0.000 0.188 136 N C 1.955 177.539 175.510 0.123 0.000 1.024 136 N CA 1.143 54.274 53.050 0.135 0.000 0.852 136 N CB -0.314 38.298 38.487 0.209 0.000 1.003 136 N HN 0.228 nan 8.380 nan 0.000 0.424 137 L N 0.336 121.622 121.223 0.104 0.000 2.017 137 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 137 L C 2.262 179.129 176.870 -0.005 0.000 1.073 137 L CA 0.759 55.629 54.840 0.051 0.000 0.745 137 L CB -0.603 41.413 42.059 -0.071 0.000 0.894 137 L HN -0.037 nan 8.230 nan 0.000 0.432 138 V N -0.265 119.617 119.914 -0.053 0.000 2.282 138 V HA -0.343 3.775 4.120 -0.004 0.000 0.249 138 V C 2.591 178.677 176.094 -0.013 0.000 1.057 138 V CA 2.519 64.787 62.300 -0.053 0.000 1.032 138 V CB -0.876 30.905 31.823 -0.070 0.000 0.645 138 V HN 0.507 nan 8.190 nan 0.000 0.447 139 T N 0.124 114.684 114.554 0.009 0.000 2.684 139 T HA -0.158 4.190 4.350 -0.004 0.000 0.267 139 T C 1.790 176.499 174.700 0.014 0.000 1.036 139 T CA 1.957 64.066 62.100 0.015 0.000 1.148 139 T CB -0.307 68.582 68.868 0.035 0.000 0.863 139 T HN 0.369 nan 8.240 nan 0.000 0.436 140 I N 0.337 120.946 120.570 0.064 0.000 2.252 140 I HA -0.101 4.067 4.170 -0.004 0.000 0.245 140 I C 2.215 178.392 176.117 0.100 0.000 1.102 140 I CA 1.160 62.527 61.300 0.112 0.000 1.385 140 I CB -0.359 37.775 38.000 0.222 0.000 1.064 140 I HN 0.205 nan 8.210 nan 0.000 0.414 141 I N 0.627 121.256 120.570 0.098 0.000 2.179 141 I HA -0.304 3.863 4.170 -0.004 0.000 0.242 141 I C 2.430 178.620 176.117 0.123 0.000 1.088 141 I CA 1.572 62.943 61.300 0.118 0.000 1.357 141 I CB -0.372 37.599 38.000 -0.047 0.000 1.051 141 I HN 0.137 nan 8.210 nan 0.000 0.409 142 K N 0.705 121.114 120.400 0.016 0.000 2.148 142 K HA -0.147 4.171 4.320 -0.004 0.000 0.204 142 K C 2.070 178.611 176.600 -0.098 0.000 1.050 142 K CA 1.067 57.344 56.287 -0.017 0.000 0.942 142 K CB -0.053 32.432 32.500 -0.024 0.000 0.724 142 K HN 0.289 nan 8.250 nan 0.000 0.446 143 K N -0.033 120.235 120.400 -0.221 0.000 2.097 143 K HA -0.083 4.235 4.320 -0.004 0.000 0.205 143 K C 2.208 178.376 176.600 -0.720 0.000 1.050 143 K CA 1.229 57.212 56.287 -0.507 0.000 0.938 143 K CB -0.116 31.926 32.500 -0.763 0.000 0.718 143 K HN 0.233 nan 8.250 nan 0.000 0.442 144 G N 1.328 109.801 108.800 -0.546 0.000 2.408 144 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.217 144 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.217 144 G C 1.488 176.253 174.900 -0.225 0.000 1.150 144 G CA 0.414 45.241 45.100 -0.456 0.000 0.776 144 G HN 0.114 nan 8.290 nan 0.000 0.542 145 I N 0.357 120.955 120.570 0.047 0.000 2.163 145 I HA -0.200 3.968 4.170 -0.004 0.000 0.243 145 I C 2.930 179.031 176.117 -0.027 0.000 1.085 145 I CA 1.045 62.379 61.300 0.058 0.000 1.347 145 I CB -0.108 37.939 38.000 0.079 0.000 1.044 145 I HN 0.144 nan 8.210 nan 0.000 0.408 146 Q N 0.402 120.160 119.800 -0.070 0.000 2.230 146 Q HA -0.043 4.295 4.340 -0.004 0.000 0.202 146 Q C 2.231 178.200 176.000 -0.053 0.000 0.963 146 Q CA 1.433 57.201 55.803 -0.058 0.000 0.866 146 Q CB -0.255 28.443 28.738 -0.066 0.000 0.931 146 Q HN 0.546 nan 8.270 nan 0.000 0.452 147 A N 0.909 123.680 122.820 -0.082 0.000 2.235 147 A HA -0.032 4.286 4.320 -0.004 0.000 0.208 147 A C 0.514 178.071 177.584 -0.045 0.000 1.172 147 A CA 0.312 52.332 52.037 -0.027 0.000 0.786 147 A CB -0.123 18.913 19.000 0.061 0.000 0.804 147 A HN 0.383 nan 8.150 nan 0.000 0.479 148 K N -1.162 119.202 120.400 -0.060 0.000 3.281 148 K HA -0.232 4.086 4.320 -0.004 0.000 0.295 148 K C 0.487 177.036 176.600 -0.085 0.000 1.233 148 K CA 1.193 57.452 56.287 -0.045 0.000 0.866 148 K CB -1.638 30.849 32.500 -0.021 0.000 1.265 148 K HN 0.742 nan 8.250 nan 0.000 0.482 149 E N -0.282 119.790 120.200 -0.214 0.000 2.076 149 E HA -0.023 4.325 4.350 -0.004 0.000 0.190 149 E C 0.149 176.602 176.600 -0.245 0.000 0.979 149 E CA 0.858 57.035 56.400 -0.372 0.000 0.807 149 E CB 0.102 29.318 29.700 -0.807 0.000 0.761 149 E HN 0.139 nan 8.360 nan 0.000 0.454 150 F N 0.494 120.464 119.950 0.033 0.000 2.522 150 F HA 0.375 4.900 4.527 -0.003 0.000 0.324 150 F C 0.595 176.400 175.800 0.009 0.000 1.077 150 F CA -1.233 56.779 58.000 0.021 0.000 0.944 150 F CB 0.814 39.822 39.000 0.013 0.000 1.175 150 F HN -0.352 nan 8.300 nan 0.000 0.468 151 R N 2.366 122.997 120.500 0.218 0.000 2.570 151 R HA 0.097 4.435 4.340 -0.004 0.000 0.277 151 R C -1.748 174.605 176.300 0.088 0.000 1.039 151 R CA -1.100 55.068 56.100 0.113 0.000 1.065 151 R CB 0.162 30.509 30.300 0.079 0.000 0.964 151 R HN 0.300 nan 8.270 nan 0.000 0.428 152 P HA -0.155 nan 4.420 nan 0.000 0.218 152 P C 0.430 177.748 177.300 0.030 0.000 1.149 152 P CA 1.211 64.335 63.100 0.041 0.000 0.817 152 P CB 0.107 31.823 31.700 0.028 0.000 0.785 153 D N -1.892 118.524 120.400 0.027 0.000 2.324 153 D HA -0.036 4.602 4.640 -0.004 0.000 0.235 153 D C -0.188 176.118 176.300 0.010 0.000 1.095 153 D CA 0.194 54.203 54.000 0.016 0.000 0.871 153 D CB -1.383 39.425 40.800 0.014 0.000 0.906 153 D HN -0.029 nan 8.370 nan 0.000 0.522 154 T N 1.488 116.050 114.554 0.013 0.000 2.905 154 T HA -0.077 4.271 4.350 -0.004 0.000 0.299 154 T C 0.009 174.699 174.700 -0.018 0.000 1.024 154 T CA 0.061 62.155 62.100 -0.010 0.000 1.151 154 T CB 0.649 69.503 68.868 -0.024 0.000 0.987 154 T HN 0.099 nan 8.240 nan 0.000 0.535 155 D N 3.841 124.227 120.400 -0.024 0.000 2.435 155 D HA 0.103 4.741 4.640 -0.004 0.000 0.230 155 D C 1.103 177.383 176.300 -0.033 0.000 1.215 155 D CA -0.344 53.645 54.000 -0.019 0.000 0.947 155 D CB 0.242 41.035 40.800 -0.012 0.000 1.048 155 D HN 0.235 nan 8.370 nan 0.000 0.512 156 V N 3.208 123.100 119.914 -0.036 0.000 2.343 156 V HA -0.211 3.907 4.120 -0.004 0.000 0.247 156 V C 2.438 178.488 176.094 -0.074 0.000 1.051 156 V CA 1.751 64.014 62.300 -0.062 0.000 1.036 156 V CB -0.549 31.245 31.823 -0.049 0.000 0.654 156 V HN 0.519 nan 8.190 nan 0.000 0.451 157 T N -0.454 114.078 114.554 -0.037 0.000 2.777 157 T HA -0.205 4.143 4.350 -0.004 0.000 0.266 157 T C 1.965 176.693 174.700 0.047 0.000 1.040 157 T CA 1.786 63.876 62.100 -0.017 0.000 1.141 157 T CB -0.161 68.748 68.868 0.069 0.000 0.868 157 T HN 0.482 nan 8.240 nan 0.000 0.444 158 K N 0.710 121.140 120.400 0.049 0.000 2.057 158 K HA -0.072 4.246 4.320 -0.004 0.000 0.207 158 K C 2.144 178.749 176.600 0.007 0.000 1.049 158 K CA 1.165 57.486 56.287 0.058 0.000 0.931 158 K CB -0.177 32.334 32.500 0.019 0.000 0.714 158 K HN 0.184 nan 8.250 nan 0.000 0.440 159 I N 1.440 121.979 120.570 -0.051 0.000 2.226 159 I HA -0.206 3.962 4.170 -0.004 0.000 0.245 159 I C 2.579 178.616 176.117 -0.134 0.000 1.100 159 I CA 1.409 62.653 61.300 -0.092 0.000 1.374 159 I CB -1.416 36.507 38.000 -0.128 0.000 1.057 159 I HN 0.284 nan 8.210 nan 0.000 0.413 160 A N 0.965 123.673 122.820 -0.187 0.000 1.858 160 A HA -0.217 4.101 4.320 -0.004 0.000 0.216 160 A C 2.143 179.504 177.584 -0.372 0.000 1.190 160 A CA 1.510 53.358 52.037 -0.315 0.000 0.617 160 A CB -1.071 17.689 19.000 -0.401 0.000 0.827 160 A HN 0.282 nan 8.150 nan 0.000 0.443 161 F N 0.935 120.773 119.950 -0.188 0.000 2.171 161 F HA -0.128 4.398 4.527 -0.003 0.000 0.300 161 F C 2.806 178.480 175.800 -0.210 0.000 1.090 161 F CA 1.501 59.379 58.000 -0.203 0.000 1.293 161 F CB -0.544 38.372 39.000 -0.140 0.000 1.013 161 F HN 0.138 nan 8.300 nan 0.000 0.486 162 S N -0.236 115.463 115.700 -0.001 0.000 2.383 162 S HA -0.171 4.297 4.470 -0.004 0.000 0.227 162 S C 2.068 176.598 174.600 -0.117 0.000 1.026 162 S CA 1.042 59.212 58.200 -0.051 0.000 0.981 162 S CB -0.322 62.853 63.200 -0.042 0.000 0.818 162 S HN 0.315 nan 8.310 nan 0.000 0.472 163 M N 0.784 120.280 119.600 -0.172 0.000 2.080 163 M HA -0.102 4.376 4.480 -0.004 0.000 0.260 163 M C 1.983 178.078 176.300 -0.341 0.000 1.068 163 M CA 1.604 56.767 55.300 -0.227 0.000 1.109 163 M CB -0.651 31.799 32.600 -0.249 0.000 1.342 163 M HN 0.266 nan 8.290 nan 0.000 0.405 164 I N -0.001 120.278 120.570 -0.485 0.000 2.226 164 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 164 I C 2.704 178.653 176.117 -0.280 0.000 1.100 164 I CA 1.257 62.163 61.300 -0.655 0.000 1.374 164 I CB -0.555 36.976 38.000 -0.781 0.000 1.057 164 I HN 0.272 nan 8.210 nan 0.000 0.413 165 A N 0.845 123.560 122.820 -0.176 0.000 1.902 165 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 165 A C 2.299 179.814 177.584 -0.115 0.000 1.181 165 A CA 1.325 53.299 52.037 -0.105 0.000 0.623 165 A CB -0.809 18.145 19.000 -0.076 0.000 0.818 165 A HN 0.359 nan 8.150 nan 0.000 0.443 166 L N -0.598 120.544 121.223 -0.135 0.000 2.017 166 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 166 L C 2.566 179.302 176.870 -0.223 0.000 1.073 166 L CA 1.190 55.936 54.840 -0.157 0.000 0.745 166 L CB -0.557 41.425 42.059 -0.128 0.000 0.894 166 L HN 0.257 nan 8.230 nan 0.000 0.432 167 V N -0.505 119.305 119.914 -0.174 0.000 2.270 167 V HA -0.220 3.898 4.120 -0.004 0.000 0.245 167 V C 2.513 178.549 176.094 -0.097 0.000 1.043 167 V CA 1.609 63.840 62.300 -0.115 0.000 1.014 167 V CB -0.463 31.404 31.823 0.074 0.000 0.645 167 V HN 0.423 nan 8.190 nan 0.000 0.447 168 E N 0.649 120.845 120.200 -0.007 0.000 2.106 168 E HA -0.129 4.219 4.350 -0.004 0.000 0.192 168 E C 2.324 178.883 176.600 -0.068 0.000 0.984 168 E CA 1.404 57.812 56.400 0.014 0.000 0.806 168 E CB -0.685 29.064 29.700 0.082 0.000 0.750 168 E HN 0.617 nan 8.360 nan 0.000 0.458 169 G N 1.272 110.012 108.800 -0.099 0.000 2.408 169 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.217 169 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.217 169 G C 1.763 176.582 174.900 -0.135 0.000 1.150 169 G CA 1.072 46.113 45.100 -0.098 0.000 0.776 169 G HN 0.382 nan 8.290 nan 0.000 0.542 170 A N 0.950 123.617 122.820 -0.256 0.000 1.877 170 A HA 0.007 4.325 4.320 -0.004 0.000 0.216 170 A C 2.389 179.846 177.584 -0.212 0.000 1.186 170 A CA 1.330 53.160 52.037 -0.344 0.000 0.620 170 A CB -0.397 18.032 19.000 -0.952 0.000 0.822 170 A HN 0.368 nan 8.150 nan 0.000 0.443 171 I N -0.845 119.544 120.570 -0.301 0.000 2.163 171 I HA -0.251 3.917 4.170 -0.004 0.000 0.243 171 I C 2.455 178.549 176.117 -0.038 0.000 1.085 171 I CA 1.346 62.441 61.300 -0.342 0.000 1.347 171 I CB -0.335 37.375 38.000 -0.483 0.000 1.044 171 I HN 0.414 nan 8.210 nan 0.000 0.408 172 L N 1.112 122.315 121.223 -0.033 0.000 2.013 172 L HA -0.230 4.108 4.340 -0.004 0.000 0.212 172 L C 2.325 179.219 176.870 0.040 0.000 1.073 172 L CA 1.973 56.820 54.840 0.012 0.000 0.753 172 L CB -0.485 41.572 42.059 -0.004 0.000 0.890 172 L HN 0.121 nan 8.230 nan 0.000 0.432 173 I N -1.226 119.372 120.570 0.047 0.000 2.226 173 I HA -0.334 3.834 4.170 -0.004 0.000 0.245 173 I C 2.543 178.761 176.117 0.169 0.000 1.100 173 I CA 1.548 62.903 61.300 0.092 0.000 1.374 173 I CB -0.488 37.568 38.000 0.093 0.000 1.057 173 I HN 0.465 nan 8.210 nan 0.000 0.413 174 H N 1.513 120.660 119.070 0.130 0.000 2.352 174 H HA -0.117 4.437 4.556 -0.003 0.000 0.299 174 H C 2.296 177.720 175.328 0.161 0.000 1.097 174 H CA 1.793 57.953 56.048 0.188 0.000 1.311 174 H CB 0.025 29.969 29.762 0.304 0.000 1.377 174 H HN 0.134 nan 8.280 nan 0.000 0.504 175 R N -0.332 120.146 120.500 -0.038 0.000 2.148 175 R HA 0.075 4.413 4.340 -0.004 0.000 0.223 175 R C 2.421 178.680 176.300 -0.068 0.000 1.088 175 R CA 0.763 56.800 56.100 -0.105 0.000 0.985 175 R CB -0.040 30.285 30.300 0.042 0.000 0.880 175 R HN 0.396 nan 8.270 nan 0.000 0.451 176 A N 0.824 123.637 122.820 -0.012 0.000 1.930 176 A HA -0.099 4.219 4.320 -0.004 0.000 0.215 176 A C 2.137 179.732 177.584 0.017 0.000 1.176 176 A CA 1.657 53.698 52.037 0.007 0.000 0.632 176 A CB -0.312 18.700 19.000 0.021 0.000 0.819 176 A HN 0.407 nan 8.150 nan 0.000 0.445 177 T N -4.807 109.774 114.554 0.046 0.000 3.022 177 T HA 0.173 4.520 4.350 -0.004 0.000 0.250 177 T C 0.730 175.465 174.700 0.058 0.000 1.060 177 T CA 0.564 62.733 62.100 0.116 0.000 1.013 177 T CB -0.094 68.967 68.868 0.322 0.000 0.982 177 T HN 0.395 nan 8.240 nan 0.000 0.508 178 K N 1.131 121.481 120.400 -0.084 0.000 3.130 178 K HA -0.169 4.149 4.320 -0.004 0.000 0.282 178 K C -0.394 176.217 176.600 0.017 0.000 1.145 178 K CA 0.735 56.941 56.287 -0.135 0.000 0.831 178 K CB -1.614 30.850 32.500 -0.060 0.000 1.226 178 K HN 0.520 nan 8.250 nan 0.000 0.478 179 N N 0.643 119.395 118.700 0.087 0.000 2.531 179 N HA 0.192 4.929 4.740 -0.004 0.000 0.268 179 N C 0.578 176.139 175.510 0.085 0.000 1.023 179 N CA -0.470 52.571 53.050 -0.016 0.000 0.896 179 N CB 0.832 39.101 38.487 -0.364 0.000 1.233 179 N HN 0.038 nan 8.380 nan 0.000 0.512 180 R N 1.689 122.261 120.500 0.121 0.000 2.193 180 R HA -0.052 4.286 4.340 -0.004 0.000 0.229 180 R C 1.602 177.900 176.300 -0.003 0.000 1.110 180 R CA 1.281 57.428 56.100 0.080 0.000 0.988 180 R CB 0.040 30.321 30.300 -0.033 0.000 0.871 180 R HN 0.558 nan 8.270 nan 0.000 0.458 181 A N 0.600 123.332 122.820 -0.147 0.000 1.933 181 A HA -0.180 4.137 4.320 -0.004 0.000 0.218 181 A C 1.465 178.998 177.584 -0.085 0.000 1.175 181 A CA 1.171 53.083 52.037 -0.208 0.000 0.628 181 A CB -0.442 18.396 19.000 -0.271 0.000 0.814 181 A HN 0.235 nan 8.150 nan 0.000 0.444 182 Y N 1.093 121.470 120.300 0.128 0.000 2.184 182 Y HA -0.133 4.415 4.550 -0.003 0.000 0.290 182 Y C 3.109 179.154 175.900 0.241 0.000 1.129 182 Y CA 0.842 59.102 58.100 0.267 0.000 1.144 182 Y CB -1.129 37.455 38.460 0.207 0.000 0.995 182 Y HN 0.447 nan 8.280 nan 0.000 0.513 183 S N -0.448 115.458 115.700 0.343 0.000 2.423 183 S HA -0.158 4.310 4.470 -0.004 0.000 0.231 183 S C 1.494 176.250 174.600 0.260 0.000 1.014 183 S CA 1.304 59.649 58.200 0.242 0.000 0.965 183 S CB -0.431 62.942 63.200 0.288 0.000 0.785 183 S HN 0.326 nan 8.310 nan 0.000 0.495 184 D N 1.086 121.615 120.400 0.214 0.000 2.182 184 D HA -0.072 4.565 4.640 -0.004 0.000 0.201 184 D C 1.514 177.892 176.300 0.131 0.000 0.986 184 D CA 1.088 55.191 54.000 0.173 0.000 0.847 184 D CB -0.476 40.295 40.800 -0.048 0.000 0.942 184 D HN 0.512 nan 8.370 nan 0.000 0.467 185 Y N 0.576 120.973 120.300 0.162 0.000 2.207 185 Y HA -0.156 4.392 4.550 -0.004 0.000 0.287 185 Y C 2.524 178.467 175.900 0.072 0.000 1.156 185 Y CA 0.447 58.614 58.100 0.112 0.000 1.182 185 Y CB -0.704 37.815 38.460 0.099 0.000 0.979 185 Y HN -0.125 nan 8.280 nan 0.000 0.521 186 V N -1.319 118.705 119.914 0.183 0.000 2.379 186 V HA -0.250 3.868 4.120 -0.004 0.000 0.245 186 V C 1.942 178.017 176.094 -0.032 0.000 1.044 186 V CA 1.456 63.754 62.300 -0.004 0.000 1.036 186 V CB -0.829 30.897 31.823 -0.161 0.000 0.664 186 V HN 0.206 nan 8.190 nan 0.000 0.453 187 F N 0.754 120.763 119.950 0.099 0.000 2.216 187 F HA -0.129 4.397 4.527 -0.003 0.000 0.300 187 F C 2.455 178.309 175.800 0.089 0.000 1.085 187 F CA 1.742 59.798 58.000 0.093 0.000 1.326 187 F CB -0.459 38.596 39.000 0.093 0.000 1.027 187 F HN 0.217 nan 8.300 nan 0.000 0.497 188 E N -0.155 120.201 120.200 0.259 0.000 2.077 188 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 188 E C 2.298 178.985 176.600 0.144 0.000 0.989 188 E CA 1.491 58.001 56.400 0.182 0.000 0.800 188 E CB -0.118 29.686 29.700 0.174 0.000 0.746 188 E HN 0.222 nan 8.360 nan 0.000 0.452 189 S N 0.543 116.318 115.700 0.124 0.000 2.399 189 S HA -0.157 4.311 4.470 -0.004 0.000 0.231 189 S C 1.768 176.407 174.600 0.064 0.000 1.022 189 S CA 0.897 59.142 58.200 0.076 0.000 0.983 189 S CB -0.269 62.958 63.200 0.045 0.000 0.803 189 S HN 0.291 nan 8.310 nan 0.000 0.480 190 L N 2.038 123.312 121.223 0.084 0.000 2.046 190 L HA -0.042 4.296 4.340 -0.004 0.000 0.208 190 L C 2.202 179.137 176.870 0.108 0.000 1.077 190 L CA 1.963 56.857 54.840 0.091 0.000 0.747 190 L CB -0.669 41.482 42.059 0.153 0.000 0.896 190 L HN 0.300 nan 8.230 nan 0.000 0.432 191 E N -0.813 119.469 120.200 0.136 0.000 2.077 191 E HA -0.246 4.102 4.350 -0.004 0.000 0.193 191 E C 1.672 178.323 176.600 0.086 0.000 0.989 191 E CA 1.388 57.859 56.400 0.119 0.000 0.800 191 E CB -0.060 29.714 29.700 0.123 0.000 0.746 191 E HN 0.573 nan 8.360 nan 0.000 0.452 192 D N 0.745 121.191 120.400 0.077 0.000 2.123 192 D HA -0.196 4.442 4.640 -0.004 0.000 0.196 192 D C 2.055 178.377 176.300 0.037 0.000 0.992 192 D CA 0.763 54.797 54.000 0.056 0.000 0.833 192 D CB -0.371 40.459 40.800 0.051 0.000 0.954 192 D HN 0.209 nan 8.370 nan 0.000 0.455 193 L N 0.860 122.098 121.223 0.027 0.000 2.012 193 L HA -0.176 4.162 4.340 -0.004 0.000 0.210 193 L C 2.049 178.907 176.870 -0.021 0.000 1.073 193 L CA 1.449 56.287 54.840 -0.003 0.000 0.748 193 L CB -0.390 41.660 42.059 -0.016 0.000 0.891 193 L HN -0.043 nan 8.230 nan 0.000 0.431 194 I N -0.073 120.493 120.570 -0.006 0.000 2.286 194 I HA -0.163 4.004 4.170 -0.004 0.000 0.245 194 I C 2.713 178.844 176.117 0.023 0.000 1.104 194 I CA 1.327 62.605 61.300 -0.036 0.000 1.397 194 I CB -2.065 35.947 38.000 0.021 0.000 1.072 194 I HN 0.341 nan 8.210 nan 0.000 0.417 195 A N 1.079 123.939 122.820 0.065 0.000 1.940 195 A HA -0.141 4.177 4.320 -0.004 0.000 0.219 195 A C 2.432 180.056 177.584 0.067 0.000 1.176 195 A CA 1.906 53.994 52.037 0.085 0.000 0.631 195 A CB -1.342 17.703 19.000 0.075 0.000 0.814 195 A HN 0.449 nan 8.150 nan 0.000 0.446 196 G N 0.198 109.020 108.800 0.036 0.000 2.559 196 G HA2 0.011 3.969 3.960 -0.004 0.000 0.216 196 G HA3 0.011 3.969 3.960 -0.004 0.000 0.216 196 G C 1.293 176.204 174.900 0.019 0.000 1.126 196 G CA 0.981 46.096 45.100 0.025 0.000 0.778 196 G HN 0.878 nan 8.290 nan 0.000 0.543 197 I N -2.505 118.067 120.570 0.002 0.000 3.883 197 I HA 0.388 4.556 4.170 -0.004 0.000 0.326 197 I C 0.275 176.478 176.117 0.143 0.000 1.283 197 I CA -0.334 60.965 61.300 -0.003 0.000 1.161 197 I CB 0.215 38.112 38.000 -0.171 0.000 1.012 197 I HN -0.093 nan 8.210 nan 0.000 0.421 198 E N 2.403 122.721 120.200 0.198 0.000 2.390 198 E HA 0.224 4.572 4.350 -0.004 0.000 0.261 198 E C 0.063 176.761 176.600 0.164 0.000 1.076 198 E CA -0.461 56.110 56.400 0.284 0.000 0.905 198 E CB 1.743 31.575 29.700 0.220 0.000 0.984 198 E HN 0.289 nan 8.360 nan 0.000 0.427 199 V N 0.271 120.266 119.914 0.135 0.000 2.740 199 V HA 0.087 4.205 4.120 -0.004 0.000 0.303 199 V C 0.095 176.225 176.094 0.060 0.000 1.054 199 V CA -0.655 61.693 62.300 0.080 0.000 1.106 199 V CB 0.440 32.295 31.823 0.054 0.000 0.957 199 V HN 0.521 nan 8.190 nan 0.000 0.486 200 K N 3.776 124.204 120.400 0.047 0.000 2.530 200 K HA 0.015 4.333 4.320 -0.004 0.000 0.280 200 K C 0.223 176.842 176.600 0.031 0.000 1.004 200 K CA 0.519 56.829 56.287 0.037 0.000 1.071 200 K CB 0.285 32.803 32.500 0.029 0.000 0.876 200 K HN 0.792 nan 8.250 nan 0.000 0.487 201 K N 0.000 120.418 120.400 0.030 0.000 2.780 201 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 201 K CA 0.000 56.301 56.287 0.023 0.000 0.838 201 K CB 0.000 32.515 32.500 0.025 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543