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 1gc2_1_B DATA FIRST_RESID 7 DATA SEQUENCE LPGFATRAIH HGYDPQDHGG ALVPPVYQTA TFTFXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXSNPT LNLLEARMAS LEGGEAGLAL ASGMGAITST LWTLLRPGDE DATA SEQUENCE VLLGNTLYGC TFAFLHHGIG EFGVKLRHVD MADLQALEAA MTPATRVIYF DATA SEQUENCE ESPANPNMHM ADIAGVAKIA RKHGATVVVD NTYCTPYLQR PLELGADLVV DATA SEQUENCE HSATXYLSGH GDITAGIVVG SQALVDRIRL QGLKDMTGAV LSPHDAALLM DATA SEQUENCE RGIKTLNLRM DRHCANAQVL AEFLARQPQV ELIHYPGLAS FPQYTLARQQ DATA SEQUENCE MSQPGGMIAF ELKGGIGAGR RFMNALQLFS RAVSLGDAES LAQHPASMTH DATA SEQUENCE SSYTPEERAH YGISEGLVRL SVGLEDIDDL LADVQQALKA SA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.892 176.870 0.037 0.000 1.165 7 L CA 0.000 54.859 54.840 0.032 0.000 0.813 7 L CB 0.000 42.076 42.059 0.028 0.000 0.961 8 P HA 0.357 nan 4.420 nan 0.000 0.270 8 P C 0.229 177.567 177.300 0.064 0.000 1.223 8 P CA -0.087 63.042 63.100 0.048 0.000 0.785 8 P CB 0.582 32.312 31.700 0.049 0.000 0.923 9 G N 0.049 108.898 108.800 0.082 0.000 2.699 9 G HA2 0.004 3.963 3.960 -0.000 0.000 0.246 9 G HA3 0.004 3.963 3.960 -0.000 0.000 0.246 9 G C 0.472 175.468 174.900 0.160 0.000 1.219 9 G CA -0.590 44.586 45.100 0.126 0.000 0.866 9 G HN 0.530 nan 8.290 nan 0.000 0.572 10 F N 1.587 121.582 119.950 0.075 0.000 2.091 10 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 10 F C 2.736 178.579 175.800 0.073 0.000 1.103 10 F CA 2.517 60.569 58.000 0.088 0.000 1.228 10 F CB -0.087 39.010 39.000 0.161 0.000 0.984 10 F HN 0.407 nan 8.300 nan 0.000 0.477 11 A N -0.574 122.458 122.820 0.353 0.000 1.902 11 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 11 A C 2.150 179.794 177.584 0.100 0.000 1.181 11 A CA 2.316 54.474 52.037 0.202 0.000 0.623 11 A CB -1.443 17.654 19.000 0.163 0.000 0.818 11 A HN 0.457 nan 8.150 nan 0.000 0.443 12 T N -0.278 114.349 114.554 0.121 0.000 2.684 12 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 12 T C 2.050 176.840 174.700 0.149 0.000 1.036 12 T CA 1.653 63.848 62.100 0.159 0.000 1.148 12 T CB -0.242 68.701 68.868 0.124 0.000 0.863 12 T HN 0.518 nan 8.240 nan 0.000 0.436 13 R N 0.828 121.355 120.500 0.045 0.000 2.115 13 R HA 0.138 4.478 4.340 -0.000 0.000 0.226 13 R C 2.792 179.052 176.300 -0.068 0.000 1.100 13 R CA 1.029 57.134 56.100 0.008 0.000 0.980 13 R CB -0.380 29.847 30.300 -0.121 0.000 0.875 13 R HN 0.352 nan 8.270 nan 0.000 0.445 14 A N 0.794 123.502 122.820 -0.187 0.000 2.019 14 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 14 A C 1.975 179.500 177.584 -0.100 0.000 1.164 14 A CA 1.168 53.088 52.037 -0.196 0.000 0.644 14 A CB -0.251 18.636 19.000 -0.188 0.000 0.805 14 A HN 0.191 nan 8.150 nan 0.000 0.449 15 I N -2.548 117.975 120.570 -0.078 0.000 2.731 15 I HA -0.003 4.167 4.170 -0.000 0.000 0.260 15 I C 2.075 178.033 176.117 -0.265 0.000 1.138 15 I CA 0.655 61.846 61.300 -0.183 0.000 1.461 15 I CB -0.125 37.734 38.000 -0.235 0.000 1.128 15 I HN 0.338 nan 8.210 nan 0.000 0.438 16 H N -1.701 117.388 119.070 0.032 0.000 2.788 16 H HA 0.148 4.704 4.556 -0.001 0.000 0.262 16 H C 0.285 175.652 175.328 0.066 0.000 0.968 16 H CA -0.163 55.919 56.048 0.058 0.000 1.218 16 H CB 0.034 29.822 29.762 0.045 0.000 1.443 16 H HN 0.209 nan 8.280 nan 0.000 0.478 17 H N 0.829 119.958 119.070 0.098 0.000 3.167 17 H HA 0.077 4.633 4.556 -0.001 0.000 0.306 17 H C 1.352 176.717 175.328 0.062 0.000 0.965 17 H CA 1.683 57.762 56.048 0.051 0.000 1.408 17 H CB 0.047 29.802 29.762 -0.012 0.000 1.406 17 H HN 0.682 nan 8.280 nan 0.000 0.576 18 G N 3.111 111.577 108.800 -0.557 0.000 2.179 18 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.260 18 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.260 18 G C -0.333 174.560 174.900 -0.012 0.000 0.977 18 G CA 0.487 45.412 45.100 -0.291 0.000 0.641 18 G HN 0.759 nan 8.290 nan 0.000 0.533 19 Y N 1.080 121.318 120.300 -0.104 0.000 2.391 19 Y HA 0.620 5.170 4.550 -0.001 0.000 0.341 19 Y C -1.388 174.508 175.900 -0.007 0.000 0.965 19 Y CA -1.615 56.450 58.100 -0.057 0.000 1.067 19 Y CB 2.233 40.647 38.460 -0.078 0.000 1.199 19 Y HN 0.055 nan 8.280 nan 0.000 0.450 20 D N 7.821 127.813 120.400 -0.680 0.000 2.505 20 D HA 0.378 5.018 4.640 -0.000 0.000 0.250 20 D C -2.294 173.575 176.300 -0.718 0.000 1.164 20 D CA -2.503 51.202 54.000 -0.492 0.000 0.870 20 D CB 2.634 43.295 40.800 -0.232 0.000 1.160 20 D HN 0.270 nan 8.370 nan 0.000 0.549 21 P HA -0.211 nan 4.420 nan 0.000 0.216 21 P C 1.279 178.518 177.300 -0.103 0.000 1.157 21 P CA 1.488 64.435 63.100 -0.255 0.000 0.880 21 P CB 0.313 31.997 31.700 -0.027 0.000 0.791 22 Q N -0.722 119.022 119.800 -0.093 0.000 2.197 22 Q HA -0.230 4.110 4.340 -0.000 0.000 0.211 22 Q C 1.463 177.442 176.000 -0.036 0.000 0.993 22 Q CA 1.607 57.382 55.803 -0.048 0.000 0.883 22 Q CB -0.670 28.035 28.738 -0.055 0.000 0.916 22 Q HN 0.410 nan 8.270 nan 0.000 0.418 23 D N -0.696 119.675 120.400 -0.047 0.000 2.348 23 D HA -0.074 4.565 4.640 -0.000 0.000 0.216 23 D C 0.119 176.339 176.300 -0.134 0.000 0.970 23 D CA 1.012 54.977 54.000 -0.059 0.000 0.889 23 D CB 0.042 40.823 40.800 -0.032 0.000 0.912 23 D HN 0.364 nan 8.370 nan 0.000 0.524 24 H N -1.190 117.874 119.070 -0.011 0.000 2.535 24 H HA 0.397 4.953 4.556 -0.000 0.000 0.232 24 H C 1.099 176.469 175.328 0.071 0.000 1.405 24 H CA -0.174 55.926 56.048 0.088 0.000 1.224 24 H CB 0.694 30.595 29.762 0.231 0.000 1.763 24 H HN -0.007 nan 8.280 nan 0.000 0.529 25 G N 0.283 109.139 108.800 0.093 0.000 2.187 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.261 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.261 25 G C 1.316 176.257 174.900 0.069 0.000 1.000 25 G CA 0.688 45.828 45.100 0.066 0.000 0.718 25 G HN 1.302 nan 8.290 nan 0.000 0.519 26 G N -1.672 107.174 108.800 0.077 0.000 2.179 26 G HA2 0.164 4.124 3.960 -0.000 0.000 0.260 26 G HA3 0.164 4.124 3.960 -0.000 0.000 0.260 26 G C 0.830 175.788 174.900 0.097 0.000 0.977 26 G CA 1.111 46.248 45.100 0.062 0.000 0.641 26 G HN 2.319 nan 8.290 nan 0.000 0.533 27 A N 1.105 124.014 122.820 0.149 0.000 2.537 27 A HA 0.514 4.833 4.320 -0.000 0.000 0.260 27 A C 1.595 179.307 177.584 0.212 0.000 1.082 27 A CA 0.644 52.776 52.037 0.160 0.000 0.765 27 A CB 0.219 19.326 19.000 0.178 0.000 1.019 27 A HN 1.129 nan 8.150 nan 0.000 0.507 28 L N 3.892 125.196 121.223 0.135 0.000 2.012 28 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 28 L C 0.656 177.601 176.870 0.124 0.000 1.073 28 L CA 2.155 57.079 54.840 0.140 0.000 0.748 28 L CB -0.517 41.582 42.059 0.068 0.000 0.891 28 L HN 0.434 nan 8.230 nan 0.000 0.431 29 V N 2.891 122.811 119.914 0.009 0.000 2.394 29 V HA 0.300 4.420 4.120 -0.000 0.000 0.282 29 V C -2.023 173.929 176.094 -0.236 0.000 1.031 29 V CA -1.490 60.725 62.300 -0.142 0.000 0.881 29 V CB 0.979 32.732 31.823 -0.117 0.000 0.982 29 V HN 0.256 nan 8.190 nan 0.000 0.451 30 P HA 0.182 nan 4.420 nan 0.000 0.268 30 P C -2.492 174.673 177.300 -0.225 0.000 1.204 30 P CA -0.989 61.731 63.100 -0.633 0.000 0.768 30 P CB -0.074 30.947 31.700 -1.132 0.000 0.842 31 P HA 0.040 nan 4.420 nan 0.000 0.269 31 P C -0.449 176.843 177.300 -0.013 0.000 1.215 31 P CA 0.023 63.100 63.100 -0.038 0.000 0.780 31 P CB 0.481 32.165 31.700 -0.027 0.000 0.898 32 V N 3.561 123.442 119.914 -0.055 0.000 2.385 32 V HA 0.051 4.170 4.120 -0.000 0.000 0.269 32 V C 0.045 176.125 176.094 -0.024 0.000 1.043 32 V CA -0.260 62.045 62.300 0.009 0.000 0.906 32 V CB -0.477 31.341 31.823 -0.007 0.000 0.995 32 V HN 0.376 nan 8.190 nan 0.000 0.467 33 Y N 3.399 123.722 120.300 0.039 0.000 2.570 33 Y HA 0.249 4.798 4.550 -0.001 0.000 0.336 33 Y C 1.055 176.972 175.900 0.029 0.000 1.284 33 Y CA -0.193 57.940 58.100 0.055 0.000 1.761 33 Y CB 0.055 38.607 38.460 0.153 0.000 1.724 33 Y HN 0.633 nan 8.280 nan 0.000 0.455 34 Q N 2.065 121.891 119.800 0.042 0.000 3.027 34 Q HA 0.146 4.486 4.340 -0.000 0.000 0.260 34 Q C -0.399 175.586 176.000 -0.025 0.000 1.379 34 Q CA 0.005 55.825 55.803 0.028 0.000 1.038 34 Q CB 0.060 28.805 28.738 0.011 0.000 1.578 34 Q HN 0.432 nan 8.270 nan 0.000 0.571 35 T N -0.414 114.120 114.554 -0.033 0.000 2.916 35 T HA 0.670 5.020 4.350 -0.000 0.000 0.298 35 T C 0.352 174.984 174.700 -0.114 0.000 1.031 35 T CA 0.029 62.042 62.100 -0.145 0.000 0.993 35 T CB 1.300 69.966 68.868 -0.337 0.000 1.045 35 T HN 0.351 nan 8.240 nan 0.000 0.454 36 A N 3.228 125.994 122.820 -0.090 0.000 1.975 36 A HA 0.359 4.679 4.320 -0.000 0.000 0.215 36 A C 1.313 178.895 177.584 -0.003 0.000 1.170 36 A CA 1.273 53.300 52.037 -0.018 0.000 0.656 36 A CB -0.306 18.690 19.000 -0.007 0.000 0.821 36 A HN 0.853 nan 8.150 nan 0.000 0.449 37 T N -2.288 112.196 114.554 -0.117 0.000 2.896 37 T HA 0.630 4.980 4.350 -0.000 0.000 0.297 37 T C -1.519 172.998 174.700 -0.305 0.000 1.108 37 T CA -0.708 61.364 62.100 -0.047 0.000 1.004 37 T CB 0.867 69.746 68.868 0.018 0.000 1.159 37 T HN 0.058 nan 8.240 nan 0.000 0.499 38 F N 1.375 121.284 119.950 -0.069 0.000 2.561 38 F HA 0.661 5.188 4.527 -0.001 0.000 0.321 38 F C 1.080 176.715 175.800 -0.275 0.000 1.065 38 F CA -0.589 57.317 58.000 -0.157 0.000 0.934 38 F CB 2.367 41.239 39.000 -0.213 0.000 1.215 38 F HN 0.822 nan 8.300 nan 0.000 0.471 39 T N -1.593 112.879 114.554 -0.137 0.000 2.922 39 T HA 0.800 5.150 4.350 -0.000 0.000 0.281 39 T C -0.783 173.664 174.700 -0.423 0.000 1.005 39 T CA -0.469 61.538 62.100 -0.155 0.000 0.982 39 T CB 1.266 70.141 68.868 0.013 0.000 1.158 39 T HN 0.248 nan 8.240 nan 0.000 0.566 64 N N 4.706 123.279 118.700 -0.212 0.000 2.442 64 N HA 0.258 4.997 4.740 -0.000 0.000 0.265 64 N C -1.768 173.657 175.510 -0.142 0.000 1.138 64 N CA -1.401 51.601 53.050 -0.080 0.000 0.956 64 N CB 1.455 40.017 38.487 0.125 0.000 1.067 64 N HN 0.313 nan 8.380 nan 0.000 0.474 65 P HA -0.088 nan 4.420 nan 0.000 0.216 65 P C 1.023 178.255 177.300 -0.114 0.000 1.150 65 P CA 1.444 64.365 63.100 -0.298 0.000 0.837 65 P CB 0.294 31.570 31.700 -0.708 0.000 0.786 66 T N -0.197 114.348 114.554 -0.016 0.000 2.737 66 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 66 T C 1.693 176.394 174.700 0.003 0.000 1.038 66 T CA 0.890 63.015 62.100 0.041 0.000 1.144 66 T CB -0.734 68.207 68.868 0.121 0.000 0.866 66 T HN -0.034 nan 8.240 nan 0.000 0.434 67 L N 1.778 123.008 121.223 0.012 0.000 2.083 67 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 67 L C 2.289 179.151 176.870 -0.012 0.000 1.083 67 L CA 1.545 56.387 54.840 0.004 0.000 0.752 67 L CB -1.348 40.720 42.059 0.015 0.000 0.899 67 L HN 0.291 nan 8.230 nan 0.000 0.433 68 N N 0.000 118.682 118.700 -0.031 0.000 2.166 68 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 68 N C 1.951 177.454 175.510 -0.012 0.000 1.019 68 N CA 0.815 53.846 53.050 -0.030 0.000 0.856 68 N CB -0.249 38.204 38.487 -0.056 0.000 0.993 68 N HN 0.287 nan 8.380 nan 0.000 0.426 69 L N 0.529 121.743 121.223 -0.016 0.000 2.017 69 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 69 L C 2.159 179.027 176.870 -0.003 0.000 1.073 69 L CA 1.025 55.861 54.840 -0.006 0.000 0.745 69 L CB -0.289 41.748 42.059 -0.036 0.000 0.894 69 L HN 0.120 nan 8.230 nan 0.000 0.432 70 L N 0.330 121.542 121.223 -0.019 0.000 2.012 70 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 70 L C 2.281 179.150 176.870 -0.003 0.000 1.073 70 L CA 1.881 56.709 54.840 -0.020 0.000 0.748 70 L CB -0.615 41.430 42.059 -0.023 0.000 0.891 70 L HN 0.260 nan 8.230 nan 0.000 0.431 71 E N -0.304 119.899 120.200 0.005 0.000 2.051 71 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 71 E C 2.191 178.808 176.600 0.028 0.000 0.991 71 E CA 1.292 57.700 56.400 0.014 0.000 0.799 71 E CB -0.405 29.302 29.700 0.011 0.000 0.748 71 E HN 0.668 nan 8.360 nan 0.000 0.449 72 A N 1.129 123.977 122.820 0.046 0.000 1.933 72 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 72 A C 2.093 179.765 177.584 0.147 0.000 1.175 72 A CA 1.633 53.729 52.037 0.098 0.000 0.628 72 A CB -0.370 18.693 19.000 0.106 0.000 0.814 72 A HN 0.029 nan 8.150 nan 0.000 0.444 73 R N -1.370 119.200 120.500 0.117 0.000 2.066 73 R HA -0.028 4.311 4.340 -0.000 0.000 0.232 73 R C 2.170 178.443 176.300 -0.046 0.000 1.131 73 R CA 1.636 57.784 56.100 0.080 0.000 0.955 73 R CB -0.290 30.032 30.300 0.035 0.000 0.851 73 R HN 0.374 nan 8.270 nan 0.000 0.432 74 M N -0.043 119.537 119.600 -0.033 0.000 2.159 74 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 74 M C 2.257 178.536 176.300 -0.035 0.000 1.063 74 M CA 1.786 57.058 55.300 -0.047 0.000 1.110 74 M CB -1.033 31.550 32.600 -0.028 0.000 1.374 74 M HN 0.319 nan 8.290 nan 0.000 0.411 75 A N -0.810 121.999 122.820 -0.019 0.000 1.902 75 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 75 A C 2.485 180.024 177.584 -0.074 0.000 1.181 75 A CA 2.289 54.316 52.037 -0.017 0.000 0.623 75 A CB -0.928 18.075 19.000 0.006 0.000 0.818 75 A HN 0.504 nan 8.150 nan 0.000 0.443 76 S N -0.942 114.651 115.700 -0.177 0.000 2.368 76 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 76 S C 1.859 176.317 174.600 -0.237 0.000 1.029 76 S CA 1.456 59.454 58.200 -0.337 0.000 0.988 76 S CB -0.373 62.304 63.200 -0.871 0.000 0.838 76 S HN 0.282 nan 8.310 nan 0.000 0.462 77 L N 1.616 122.705 121.223 -0.222 0.000 2.056 77 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 77 L C 2.475 179.379 176.870 0.057 0.000 1.078 77 L CA 1.731 56.461 54.840 -0.183 0.000 0.749 77 L CB -1.096 40.814 42.059 -0.249 0.000 0.901 77 L HN 0.299 nan 8.230 nan 0.000 0.433 78 E N -0.362 119.866 120.200 0.046 0.000 2.435 78 E HA 0.113 4.463 4.350 -0.000 0.000 0.195 78 E C 1.255 177.887 176.600 0.054 0.000 1.029 78 E CA 0.559 57.015 56.400 0.094 0.000 0.865 78 E CB -0.191 29.574 29.700 0.110 0.000 0.833 78 E HN 0.365 nan 8.360 nan 0.000 0.510 79 G N -0.371 108.438 108.800 0.014 0.000 2.246 79 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.273 79 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.273 79 G C 0.402 175.306 174.900 0.006 0.000 1.055 79 G CA 0.212 45.314 45.100 0.003 0.000 0.851 79 G HN 0.561 nan 8.290 nan 0.000 0.500 80 G N -1.635 107.167 108.800 0.004 0.000 2.601 80 G HA2 0.668 4.628 3.960 -0.000 0.000 0.317 80 G HA3 0.668 4.628 3.960 -0.000 0.000 0.317 80 G C 0.510 175.415 174.900 0.008 0.000 1.246 80 G CA 0.183 45.289 45.100 0.011 0.000 1.012 80 G HN 0.235 nan 8.290 nan 0.000 0.494 81 E N -0.723 119.485 120.200 0.014 0.000 2.122 81 E HA 0.277 4.626 4.350 -0.000 0.000 0.190 81 E C 0.970 177.582 176.600 0.021 0.000 0.977 81 E CA 0.895 57.305 56.400 0.017 0.000 0.820 81 E CB 0.312 30.022 29.700 0.016 0.000 0.770 81 E HN 0.491 nan 8.360 nan 0.000 0.462 82 A N 0.198 123.031 122.820 0.021 0.000 2.594 82 A HA 0.713 5.032 4.320 -0.000 0.000 0.291 82 A C -0.558 177.041 177.584 0.025 0.000 1.105 82 A CA -0.203 51.848 52.037 0.023 0.000 0.694 82 A CB 1.924 20.935 19.000 0.019 0.000 1.291 82 A HN 0.135 nan 8.150 nan 0.000 0.410 83 G N -0.879 107.936 108.800 0.025 0.000 2.605 83 G HA2 0.705 4.664 3.960 -0.000 0.000 0.296 83 G HA3 0.705 4.664 3.960 -0.000 0.000 0.296 83 G C -1.947 172.968 174.900 0.025 0.000 1.304 83 G CA -0.519 44.599 45.100 0.029 0.000 0.941 83 G HN 1.370 nan 8.290 nan 0.000 0.475 84 L N 0.459 121.700 121.223 0.030 0.000 2.455 84 L HA 0.869 5.208 4.340 -0.000 0.000 0.264 84 L C -0.207 176.680 176.870 0.029 0.000 0.968 84 L CA -0.732 54.123 54.840 0.026 0.000 0.827 84 L CB 1.936 44.011 42.059 0.027 0.000 1.317 84 L HN 0.932 nan 8.230 nan 0.000 0.407 85 A N 4.717 127.551 122.820 0.023 0.000 2.324 85 A HA 0.901 5.221 4.320 -0.000 0.000 0.330 85 A C -1.387 176.213 177.584 0.026 0.000 1.165 85 A CA -0.377 51.674 52.037 0.024 0.000 0.813 85 A CB 0.890 19.900 19.000 0.017 0.000 1.197 85 A HN 0.631 nan 8.150 nan 0.000 0.484 86 L N 0.512 121.752 121.223 0.027 0.000 2.341 86 L HA 0.657 4.997 4.340 -0.000 0.000 0.254 86 L C 1.431 178.316 176.870 0.025 0.000 1.040 86 L CA -0.086 54.769 54.840 0.025 0.000 0.837 86 L CB 1.465 43.538 42.059 0.023 0.000 1.425 86 L HN 0.752 nan 8.230 nan 0.000 0.414 87 A N -0.025 122.809 122.820 0.024 0.000 2.070 87 A HA 0.193 4.513 4.320 -0.000 0.000 0.220 87 A C 0.720 178.318 177.584 0.023 0.000 1.159 87 A CA 1.589 53.641 52.037 0.025 0.000 0.656 87 A CB -0.572 18.442 19.000 0.024 0.000 0.800 87 A HN 0.792 nan 8.150 nan 0.000 0.453 88 S N -5.176 110.535 115.700 0.018 0.000 2.615 88 S HA 0.490 4.959 4.470 -0.000 0.000 0.268 88 S C 0.907 175.511 174.600 0.006 0.000 1.146 88 S CA 0.080 58.288 58.200 0.014 0.000 0.818 88 S CB 0.671 63.881 63.200 0.015 0.000 1.111 88 S HN 0.813 nan 8.310 nan 0.000 0.465 89 G N 0.760 109.558 108.800 -0.004 0.000 2.440 89 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 89 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 89 G C 1.160 176.042 174.900 -0.029 0.000 1.154 89 G CA 1.240 46.330 45.100 -0.017 0.000 0.767 89 G HN 0.551 nan 8.290 nan 0.000 0.552 90 M N 1.155 120.738 119.600 -0.030 0.000 2.229 90 M HA 0.032 4.512 4.480 -0.000 0.000 0.264 90 M C 2.789 179.029 176.300 -0.100 0.000 1.063 90 M CA 1.067 56.332 55.300 -0.057 0.000 1.114 90 M CB -1.633 30.958 32.600 -0.016 0.000 1.387 90 M HN 0.268 nan 8.290 nan 0.000 0.420 91 G N -0.177 108.594 108.800 -0.049 0.000 2.422 91 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 91 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 91 G C 1.669 176.549 174.900 -0.033 0.000 1.146 91 G CA 1.132 46.210 45.100 -0.037 0.000 0.769 91 G HN 0.539 nan 8.290 nan 0.000 0.547 92 A N 0.633 123.442 122.820 -0.018 0.000 1.898 92 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 92 A C 2.392 179.967 177.584 -0.016 0.000 1.181 92 A CA 1.169 53.208 52.037 0.002 0.000 0.620 92 A CB -0.283 18.734 19.000 0.028 0.000 0.819 92 A HN 0.373 nan 8.150 nan 0.000 0.442 93 I N 0.195 120.733 120.570 -0.053 0.000 2.202 93 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 93 I C 2.894 178.883 176.117 -0.213 0.000 1.091 93 I CA 1.814 63.060 61.300 -0.090 0.000 1.368 93 I CB -0.695 37.252 38.000 -0.087 0.000 1.058 93 I HN 0.525 nan 8.210 nan 0.000 0.410 94 T N -2.095 112.222 114.554 -0.395 0.000 2.777 94 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 94 T C 2.006 176.662 174.700 -0.073 0.000 1.040 94 T CA 1.566 63.298 62.100 -0.613 0.000 1.141 94 T CB -0.554 67.888 68.868 -0.709 0.000 0.868 94 T HN 0.166 nan 8.240 nan 0.000 0.444 95 S N 1.261 116.976 115.700 0.024 0.000 2.382 95 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 95 S C 2.315 176.982 174.600 0.110 0.000 1.027 95 S CA 1.631 59.902 58.200 0.118 0.000 0.991 95 S CB -0.884 62.353 63.200 0.061 0.000 0.823 95 S HN 0.686 nan 8.310 nan 0.000 0.469 96 T N 2.808 117.391 114.554 0.049 0.000 2.701 96 T HA 0.058 4.407 4.350 -0.000 0.000 0.263 96 T C 1.776 176.511 174.700 0.057 0.000 1.040 96 T CA 1.005 63.136 62.100 0.051 0.000 1.147 96 T CB -0.411 68.481 68.868 0.039 0.000 0.865 96 T HN 0.248 nan 8.240 nan 0.000 0.426 97 L N -1.082 120.152 121.223 0.018 0.000 2.093 97 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 97 L C 2.442 179.352 176.870 0.067 0.000 1.085 97 L CA 1.251 56.086 54.840 -0.008 0.000 0.755 97 L CB -0.527 41.498 42.059 -0.058 0.000 0.904 97 L HN 0.392 nan 8.230 nan 0.000 0.435 98 W N 0.151 121.510 121.300 0.098 0.000 2.392 98 W HA -0.183 4.477 4.660 0.000 0.000 0.279 98 W C 2.532 179.057 176.519 0.010 0.000 1.225 98 W CA 0.890 58.266 57.345 0.052 0.000 1.233 98 W CB -0.181 29.297 29.460 0.029 0.000 1.122 98 W HN 0.065 nan 8.180 nan 0.000 0.561 99 T N 0.460 115.161 114.554 0.246 0.000 2.852 99 T HA -0.063 4.286 4.350 -0.000 0.000 0.256 99 T C 1.707 176.467 174.700 0.100 0.000 1.038 99 T CA 0.883 63.067 62.100 0.139 0.000 1.141 99 T CB -0.377 68.549 68.868 0.098 0.000 0.869 99 T HN 0.037 nan 8.240 nan 0.000 0.439 100 L N 0.141 121.415 121.223 0.084 0.000 2.313 100 L HA 0.258 4.598 4.340 -0.000 0.000 0.214 100 L C 0.463 177.362 176.870 0.048 0.000 1.119 100 L CA 0.529 55.402 54.840 0.056 0.000 0.809 100 L CB -0.269 41.815 42.059 0.042 0.000 0.933 100 L HN 0.155 nan 8.230 nan 0.000 0.449 101 L N -0.547 120.711 121.223 0.058 0.000 2.322 101 L HA 0.594 4.933 4.340 -0.000 0.000 0.269 101 L C -0.221 176.697 176.870 0.081 0.000 1.012 101 L CA -0.749 54.116 54.840 0.041 0.000 0.815 101 L CB 1.665 43.714 42.059 -0.017 0.000 1.295 101 L HN -0.062 nan 8.230 nan 0.000 0.438 102 R N 0.542 121.078 120.500 0.061 0.000 2.734 102 R HA 0.438 4.778 4.340 -0.000 0.000 0.271 102 R C -2.769 173.569 176.300 0.063 0.000 1.021 102 R CA -2.294 53.852 56.100 0.077 0.000 0.893 102 R CB 1.675 32.011 30.300 0.060 0.000 1.244 102 R HN 0.208 nan 8.270 nan 0.000 0.464 103 P HA 0.029 nan 4.420 nan 0.000 0.263 103 P C 0.671 177.993 177.300 0.037 0.000 1.175 103 P CA 1.474 64.613 63.100 0.065 0.000 0.761 103 P CB 0.402 32.148 31.700 0.077 0.000 0.794 104 G N 1.743 110.556 108.800 0.022 0.000 2.258 104 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.233 104 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.233 104 G C 0.086 174.989 174.900 0.005 0.000 1.006 104 G CA -0.219 44.889 45.100 0.012 0.000 0.620 104 G HN 0.510 nan 8.290 nan 0.000 0.511 105 D N 0.957 121.360 120.400 0.004 0.000 2.344 105 D HA 0.532 5.172 4.640 -0.000 0.000 0.244 105 D C 0.421 176.706 176.300 -0.024 0.000 1.134 105 D CA 0.205 54.202 54.000 -0.004 0.000 0.930 105 D CB 1.303 42.103 40.800 -0.000 0.000 1.175 105 D HN 0.577 nan 8.370 nan 0.000 0.437 106 E N 0.120 120.304 120.200 -0.027 0.000 2.256 106 E HA 0.541 4.891 4.350 -0.000 0.000 0.267 106 E C -1.740 174.828 176.600 -0.054 0.000 0.892 106 E CA -0.875 55.497 56.400 -0.046 0.000 0.775 106 E CB 2.072 31.752 29.700 -0.033 0.000 1.207 106 E HN 0.121 nan 8.360 nan 0.000 0.420 107 V N 5.948 125.810 119.914 -0.087 0.000 2.531 107 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 107 V C -1.104 174.937 176.094 -0.088 0.000 1.034 107 V CA -0.646 61.605 62.300 -0.081 0.000 0.865 107 V CB 1.376 33.124 31.823 -0.125 0.000 0.995 107 V HN 0.703 nan 8.190 nan 0.000 0.424 108 L N 7.404 128.606 121.223 -0.034 0.000 2.276 108 L HA 0.564 4.904 4.340 -0.000 0.000 0.286 108 L C -0.553 176.331 176.870 0.023 0.000 1.061 108 L CA -0.342 54.481 54.840 -0.027 0.000 0.807 108 L CB 1.332 43.389 42.059 -0.002 0.000 1.177 108 L HN 0.473 nan 8.230 nan 0.000 0.429 109 L N 1.961 123.165 121.223 -0.032 0.000 2.333 109 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 109 L C 0.791 177.776 176.870 0.193 0.000 1.010 109 L CA -0.773 54.111 54.840 0.073 0.000 0.818 109 L CB 1.604 43.577 42.059 -0.145 0.000 1.306 109 L HN 0.596 nan 8.230 nan 0.000 0.430 110 G N 0.157 109.136 108.800 0.297 0.000 2.664 110 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.242 110 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.242 110 G C 0.602 175.704 174.900 0.337 0.000 1.225 110 G CA -0.362 44.889 45.100 0.252 0.000 0.849 110 G HN 0.777 nan 8.290 nan 0.000 0.581 111 N N -0.635 118.186 118.700 0.203 0.000 2.149 111 N HA -0.089 4.650 4.740 -0.000 0.000 0.188 111 N C 1.264 176.827 175.510 0.088 0.000 1.019 111 N CA 1.679 54.810 53.050 0.134 0.000 0.857 111 N CB -0.162 38.312 38.487 -0.021 0.000 0.997 111 N HN 0.688 nan 8.380 nan 0.000 0.426 112 T N -1.182 113.436 114.554 0.107 0.000 2.863 112 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 112 T C -0.214 174.592 174.700 0.177 0.000 1.009 112 T CA -0.834 61.312 62.100 0.076 0.000 0.989 112 T CB 2.149 71.005 68.868 -0.021 0.000 1.004 112 T HN -0.105 nan 8.240 nan 0.000 0.455 113 L N 1.443 122.800 121.223 0.223 0.000 2.327 113 L HA 0.534 4.874 4.340 -0.000 0.000 0.258 113 L C -0.566 176.449 176.870 0.241 0.000 1.024 113 L CA -1.739 53.281 54.840 0.301 0.000 0.825 113 L CB 1.971 44.309 42.059 0.465 0.000 1.386 113 L HN 0.787 nan 8.230 nan 0.000 0.417 114 Y N 0.370 120.763 120.300 0.155 0.000 2.712 114 Y HA 0.017 4.566 4.550 -0.001 0.000 0.333 114 Y C 1.351 177.338 175.900 0.145 0.000 1.225 114 Y CA 0.853 59.026 58.100 0.121 0.000 1.499 114 Y CB 1.394 39.930 38.460 0.127 0.000 1.288 114 Y HN 0.734 nan 8.280 nan 0.000 0.575 115 G N 3.451 111.910 108.800 -0.569 0.000 2.649 115 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.220 115 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.220 115 G C 1.436 176.210 174.900 -0.210 0.000 1.189 115 G CA 1.357 46.201 45.100 -0.427 0.000 0.777 115 G HN 0.832 nan 8.290 nan 0.000 0.602 116 C N 0.317 119.411 119.300 -0.343 0.000 2.432 116 C HA 0.061 4.520 4.460 -0.000 0.000 0.280 116 C C 3.201 178.347 174.990 0.259 0.000 1.353 116 C CA 1.345 60.404 59.018 0.068 0.000 1.766 116 C CB -1.063 26.803 27.740 0.209 0.000 1.924 116 C HN 0.488 nan 8.230 nan 0.000 0.509 117 T N 0.745 115.519 114.554 0.366 0.000 2.812 117 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 117 T C 1.507 176.403 174.700 0.327 0.000 1.042 117 T CA 1.260 63.574 62.100 0.356 0.000 1.140 117 T CB -0.394 68.712 68.868 0.396 0.000 0.870 117 T HN 0.532 nan 8.240 nan 0.000 0.445 118 F N 2.289 122.358 119.950 0.198 0.000 2.095 118 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 118 F C 2.471 178.451 175.800 0.299 0.000 1.104 118 F CA 1.150 59.303 58.000 0.254 0.000 1.232 118 F CB -0.575 38.515 39.000 0.150 0.000 0.987 118 F HN 0.140 nan 8.300 nan 0.000 0.475 119 A N -0.071 123.023 122.820 0.458 0.000 1.933 119 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 119 A C 2.229 179.997 177.584 0.307 0.000 1.175 119 A CA 1.585 53.837 52.037 0.357 0.000 0.628 119 A CB -1.660 17.442 19.000 0.169 0.000 0.814 119 A HN 0.620 nan 8.150 nan 0.000 0.444 120 F N 0.336 120.337 119.950 0.086 0.000 2.102 120 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 120 F C 1.885 177.621 175.800 -0.107 0.000 1.105 120 F CA 1.688 59.680 58.000 -0.012 0.000 1.239 120 F CB -0.111 38.836 39.000 -0.088 0.000 0.991 120 F HN 0.164 nan 8.300 nan 0.000 0.474 121 L N -0.331 120.641 121.223 -0.420 0.000 2.005 121 L HA -0.227 4.112 4.340 -0.000 0.000 0.207 121 L C 2.661 179.185 176.870 -0.576 0.000 1.072 121 L CA 1.268 55.687 54.840 -0.702 0.000 0.744 121 L CB -1.048 40.625 42.059 -0.643 0.000 0.895 121 L HN 0.214 nan 8.230 nan 0.000 0.433 122 H N -1.366 117.533 119.070 -0.284 0.000 2.395 122 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 122 H C 1.687 176.890 175.328 -0.209 0.000 1.070 122 H CA 1.453 57.353 56.048 -0.247 0.000 1.356 122 H CB 0.137 29.729 29.762 -0.284 0.000 1.401 122 H HN 0.461 nan 8.280 nan 0.000 0.524 123 H N -1.029 118.077 119.070 0.060 0.000 2.622 123 H HA 0.200 4.756 4.556 -0.001 0.000 0.269 123 H C 1.674 177.063 175.328 0.101 0.000 0.977 123 H CA 0.419 56.520 56.048 0.088 0.000 1.179 123 H CB 0.755 30.597 29.762 0.133 0.000 1.458 123 H HN 0.320 nan 8.280 nan 0.000 0.531 124 G N -0.034 108.851 108.800 0.141 0.000 2.727 124 G HA2 0.017 3.977 3.960 -0.000 0.000 0.212 124 G HA3 0.017 3.977 3.960 -0.000 0.000 0.212 124 G C 1.276 176.272 174.900 0.161 0.000 2.076 124 G CA -0.021 45.209 45.100 0.217 0.000 0.744 124 G HN 0.292 nan 8.290 nan 0.000 0.775 125 I N 1.508 121.825 120.570 -0.421 0.000 2.423 125 I HA -0.066 4.104 4.170 -0.000 0.000 0.254 125 I C 2.442 178.465 176.117 -0.157 0.000 1.151 125 I CA 1.630 62.663 61.300 -0.445 0.000 1.421 125 I CB -0.151 37.084 38.000 -1.274 0.000 1.079 125 I HN 0.302 nan 8.210 nan 0.000 0.431 126 G N -0.116 108.515 108.800 -0.281 0.000 2.509 126 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 126 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 126 G C 1.287 176.133 174.900 -0.090 0.000 1.124 126 G CA 0.332 45.303 45.100 -0.214 0.000 0.776 126 G HN 0.530 nan 8.290 nan 0.000 0.547 127 E N -0.667 119.519 120.200 -0.024 0.000 2.437 127 E HA 0.167 4.517 4.350 -0.000 0.000 0.189 127 E C -0.074 176.367 176.600 -0.265 0.000 1.054 127 E CA -0.282 56.039 56.400 -0.131 0.000 0.874 127 E CB 0.125 29.722 29.700 -0.172 0.000 1.011 127 E HN 0.490 nan 8.360 nan 0.000 0.474 128 F N 0.032 119.990 119.950 0.014 0.000 2.855 128 F HA 0.298 4.825 4.527 -0.001 0.000 0.317 128 F C 1.278 177.096 175.800 0.031 0.000 1.169 128 F CA -0.156 57.880 58.000 0.060 0.000 1.299 128 F CB 1.310 40.410 39.000 0.167 0.000 0.962 128 F HN 0.048 nan 8.300 nan 0.000 0.506 129 G N 0.110 108.963 108.800 0.089 0.000 2.176 129 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 129 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 129 G C -0.125 174.792 174.900 0.027 0.000 0.979 129 G CA 0.000 45.130 45.100 0.051 0.000 0.641 129 G HN 0.141 nan 8.290 nan 0.000 0.530 130 V N 1.509 121.428 119.914 0.009 0.000 2.432 130 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 130 V C 0.726 176.766 176.094 -0.092 0.000 1.043 130 V CA -0.507 61.765 62.300 -0.047 0.000 0.925 130 V CB 1.414 33.180 31.823 -0.095 0.000 0.985 130 V HN 0.338 nan 8.190 nan 0.000 0.466 131 K N 5.768 126.120 120.400 -0.080 0.000 2.298 131 K HA 0.608 4.927 4.320 -0.000 0.000 0.280 131 K C -0.928 175.591 176.600 -0.135 0.000 1.032 131 K CA -0.180 56.054 56.287 -0.088 0.000 0.958 131 K CB 0.751 33.218 32.500 -0.054 0.000 0.978 131 K HN 0.488 nan 8.250 nan 0.000 0.472 132 L N 2.717 123.845 121.223 -0.159 0.000 2.362 132 L HA 0.608 4.947 4.340 -0.000 0.000 0.271 132 L C -0.314 176.460 176.870 -0.160 0.000 1.002 132 L CA -0.961 53.740 54.840 -0.232 0.000 0.818 132 L CB 1.839 43.665 42.059 -0.389 0.000 1.298 132 L HN 0.591 nan 8.230 nan 0.000 0.420 133 R N 1.318 121.701 120.500 -0.194 0.000 2.515 133 R HA 0.363 4.703 4.340 -0.000 0.000 0.278 133 R C -1.434 174.779 176.300 -0.145 0.000 1.107 133 R CA -0.649 55.393 56.100 -0.097 0.000 0.945 133 R CB 1.405 31.683 30.300 -0.037 0.000 1.219 133 R HN 0.654 nan 8.270 nan 0.000 0.434 134 H N 2.997 122.108 119.070 0.068 0.000 2.527 134 H HA 0.399 4.955 4.556 -0.000 0.000 0.321 134 H C -0.482 174.876 175.328 0.051 0.000 1.087 134 H CA -0.206 55.893 56.048 0.085 0.000 1.337 134 H CB 1.749 31.592 29.762 0.135 0.000 1.440 134 H HN 0.186 nan 8.280 nan 0.000 0.490 135 V N 2.617 122.613 119.914 0.136 0.000 2.925 135 V HA 0.002 4.121 4.120 -0.000 0.000 0.311 135 V C 0.046 176.164 176.094 0.040 0.000 1.104 135 V CA -1.064 61.273 62.300 0.063 0.000 0.954 135 V CB 2.696 34.530 31.823 0.019 0.000 1.022 135 V HN 0.704 nan 8.190 nan 0.000 0.427 136 D N 3.941 124.348 120.400 0.012 0.000 2.346 136 D HA 0.122 4.761 4.640 -0.000 0.000 0.260 136 D C 0.867 177.148 176.300 -0.032 0.000 1.252 136 D CA -0.239 53.765 54.000 0.006 0.000 0.895 136 D CB 1.207 42.009 40.800 0.003 0.000 1.097 136 D HN 0.336 nan 8.370 nan 0.000 0.489 137 M N 3.024 122.564 119.600 -0.100 0.000 2.686 137 M HA -0.010 4.470 4.480 -0.000 0.000 0.246 137 M C 1.447 177.605 176.300 -0.237 0.000 1.096 137 M CA 0.267 55.397 55.300 -0.284 0.000 1.076 137 M CB -0.793 31.377 32.600 -0.717 0.000 1.504 137 M HN 0.443 nan 8.290 nan 0.000 0.524 138 A N -0.805 121.960 122.820 -0.092 0.000 2.169 138 A HA 0.028 4.347 4.320 -0.000 0.000 0.210 138 A C 0.735 178.288 177.584 -0.052 0.000 1.168 138 A CA 0.191 52.171 52.037 -0.094 0.000 0.813 138 A CB 0.035 18.994 19.000 -0.067 0.000 0.861 138 A HN 0.299 nan 8.150 nan 0.000 0.481 139 D N 0.711 121.093 120.400 -0.030 0.000 2.479 139 D HA 0.341 4.980 4.640 -0.000 0.000 0.218 139 D C 0.984 177.260 176.300 -0.040 0.000 1.131 139 D CA -0.254 53.730 54.000 -0.026 0.000 0.916 139 D CB 0.200 40.993 40.800 -0.012 0.000 1.022 139 D HN 0.255 nan 8.370 nan 0.000 0.515 140 L N 2.144 123.342 121.223 -0.042 0.000 2.131 140 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 140 L C 2.256 179.109 176.870 -0.028 0.000 1.092 140 L CA 0.965 55.781 54.840 -0.040 0.000 0.759 140 L CB -0.188 41.851 42.059 -0.032 0.000 0.903 140 L HN 0.425 nan 8.230 nan 0.000 0.435 141 Q N -0.160 119.629 119.800 -0.020 0.000 2.079 141 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 141 Q C 2.492 178.483 176.000 -0.015 0.000 0.974 141 Q CA 1.541 57.337 55.803 -0.012 0.000 0.840 141 Q CB -0.194 28.540 28.738 -0.008 0.000 0.898 141 Q HN 0.559 nan 8.270 nan 0.000 0.430 142 A N 1.185 123.994 122.820 -0.018 0.000 1.930 142 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 142 A C 2.017 179.585 177.584 -0.027 0.000 1.175 142 A CA 0.790 52.817 52.037 -0.017 0.000 0.627 142 A CB -0.675 18.317 19.000 -0.014 0.000 0.815 142 A HN 0.366 nan 8.150 nan 0.000 0.443 143 L N -0.501 120.698 121.223 -0.040 0.000 1.989 143 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 143 L C 2.631 179.453 176.870 -0.080 0.000 1.071 143 L CA 2.679 57.484 54.840 -0.059 0.000 0.749 143 L CB -0.485 41.532 42.059 -0.070 0.000 0.890 143 L HN 0.533 nan 8.230 nan 0.000 0.431 144 E N 0.411 120.570 120.200 -0.068 0.000 2.085 144 E HA -0.228 4.121 4.350 -0.000 0.000 0.194 144 E C 1.917 178.488 176.600 -0.049 0.000 0.994 144 E CA 1.873 58.229 56.400 -0.072 0.000 0.801 144 E CB -0.235 29.460 29.700 -0.008 0.000 0.743 144 E HN 0.509 nan 8.360 nan 0.000 0.453 145 A N 0.262 123.067 122.820 -0.024 0.000 2.015 145 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 145 A C 2.295 179.870 177.584 -0.015 0.000 1.163 145 A CA 1.698 53.731 52.037 -0.007 0.000 0.646 145 A CB -0.629 18.370 19.000 -0.002 0.000 0.806 145 A HN 0.360 nan 8.150 nan 0.000 0.448 146 A N -1.228 121.572 122.820 -0.033 0.000 2.169 146 A HA 0.313 4.633 4.320 -0.000 0.000 0.212 146 A C 1.029 178.584 177.584 -0.049 0.000 1.153 146 A CA 0.112 52.130 52.037 -0.031 0.000 0.756 146 A CB -0.297 18.686 19.000 -0.028 0.000 0.813 146 A HN 0.394 nan 8.150 nan 0.000 0.471 147 M N 1.518 121.061 119.600 -0.095 0.000 2.248 147 M HA 0.217 4.697 4.480 -0.000 0.000 0.345 147 M C 0.457 176.750 176.300 -0.012 0.000 1.243 147 M CA 0.656 55.875 55.300 -0.135 0.000 1.090 147 M CB -0.142 32.183 32.600 -0.458 0.000 1.683 147 M HN 0.463 nan 8.290 nan 0.000 0.450 148 T N 0.087 114.652 114.554 0.020 0.000 2.883 148 T HA 0.577 4.926 4.350 -0.000 0.000 0.301 148 T C -2.142 172.601 174.700 0.072 0.000 1.158 148 T CA -1.357 60.773 62.100 0.051 0.000 1.007 148 T CB 2.267 71.149 68.868 0.023 0.000 1.186 148 T HN 0.463 nan 8.240 nan 0.000 0.499 149 P HA -0.029 nan 4.420 nan 0.000 0.223 149 P C 1.234 178.559 177.300 0.043 0.000 1.144 149 P CA 1.019 64.154 63.100 0.059 0.000 0.783 149 P CB -0.236 31.488 31.700 0.039 0.000 0.771 150 A N -0.583 122.255 122.820 0.030 0.000 2.218 150 A HA 0.086 4.406 4.320 -0.000 0.000 0.209 150 A C 1.036 178.628 177.584 0.014 0.000 1.168 150 A CA 0.360 52.408 52.037 0.018 0.000 0.804 150 A CB -1.122 17.884 19.000 0.009 0.000 0.834 150 A HN 0.141 nan 8.150 nan 0.000 0.482 151 T N 0.500 115.065 114.554 0.018 0.000 2.761 151 T HA 0.193 4.543 4.350 -0.000 0.000 0.287 151 T C 1.056 175.768 174.700 0.020 0.000 0.931 151 T CA 0.298 62.403 62.100 0.008 0.000 1.164 151 T CB 0.841 69.707 68.868 -0.003 0.000 0.876 151 T HN 0.361 nan 8.240 nan 0.000 0.534 152 R N 2.694 123.201 120.500 0.012 0.000 2.195 152 R HA 0.322 4.662 4.340 -0.000 0.000 0.197 152 R C -0.016 176.298 176.300 0.023 0.000 0.990 152 R CA 0.465 56.577 56.100 0.020 0.000 1.048 152 R CB 0.626 30.934 30.300 0.014 0.000 0.997 152 R HN 0.497 nan 8.270 nan 0.000 0.502 153 V N 0.845 120.770 119.914 0.017 0.000 2.841 153 V HA 0.440 4.559 4.120 -0.000 0.000 0.310 153 V C -0.870 175.255 176.094 0.052 0.000 1.090 153 V CA -0.868 61.452 62.300 0.034 0.000 0.930 153 V CB 2.513 34.352 31.823 0.027 0.000 1.014 153 V HN -0.005 nan 8.190 nan 0.000 0.425 154 I N 3.987 124.608 120.570 0.086 0.000 2.411 154 I HA 0.437 4.607 4.170 -0.000 0.000 0.284 154 I C -1.469 174.755 176.117 0.178 0.000 1.012 154 I CA -0.549 60.834 61.300 0.138 0.000 1.119 154 I CB 1.422 39.514 38.000 0.153 0.000 1.261 154 I HN 0.645 nan 8.210 nan 0.000 0.448 155 Y N 8.956 129.299 120.300 0.071 0.000 2.409 155 Y HA 0.738 5.288 4.550 -0.000 0.000 0.343 155 Y C -1.069 174.917 175.900 0.143 0.000 0.973 155 Y CA -0.866 57.232 58.100 -0.004 0.000 1.064 155 Y CB 1.374 39.815 38.460 -0.032 0.000 1.207 155 Y HN 0.468 nan 8.280 nan 0.000 0.452 156 F N 1.364 120.952 119.950 -0.604 0.000 2.807 156 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 156 F C -1.928 173.613 175.800 -0.432 0.000 1.162 156 F CA -1.337 56.454 58.000 -0.347 0.000 0.910 156 F CB 1.104 40.035 39.000 -0.116 0.000 1.314 156 F HN 0.379 nan 8.300 nan 0.000 0.454 157 E N 0.389 120.616 120.200 0.046 0.000 2.221 157 E HA 0.655 5.005 4.350 -0.000 0.000 0.268 157 E C -1.438 175.250 176.600 0.147 0.000 0.933 157 E CA -1.303 55.070 56.400 -0.045 0.000 0.809 157 E CB 2.043 31.698 29.700 -0.076 0.000 1.190 157 E HN 0.662 nan 8.360 nan 0.000 0.406 158 S N 2.381 118.115 115.700 0.057 0.000 2.599 158 S HA 0.291 4.760 4.470 -0.000 0.000 0.269 158 S C -2.781 171.843 174.600 0.040 0.000 1.135 158 S CA -1.286 56.966 58.200 0.086 0.000 1.027 158 S CB 0.874 64.190 63.200 0.193 0.000 1.129 158 S HN 0.277 nan 8.310 nan 0.000 0.458 159 P HA 0.335 nan 4.420 nan 0.000 0.272 159 P C -0.878 176.381 177.300 -0.069 0.000 1.230 159 P CA -0.406 62.718 63.100 0.040 0.000 0.788 159 P CB 0.572 32.343 31.700 0.118 0.000 0.949 160 A N 1.791 124.612 122.820 0.001 0.000 2.274 160 A HA 0.164 4.484 4.320 -0.000 0.000 0.309 160 A C 1.542 179.100 177.584 -0.043 0.000 1.226 160 A CA -0.605 51.414 52.037 -0.030 0.000 0.853 160 A CB -0.718 18.333 19.000 0.084 0.000 1.146 160 A HN 0.760 nan 8.150 nan 0.000 0.518 161 N N 2.751 121.369 118.700 -0.138 0.000 2.157 161 N HA -0.245 4.494 4.740 -0.000 0.000 0.198 161 N C -0.921 174.633 175.510 0.073 0.000 0.987 161 N CA 2.628 55.676 53.050 -0.002 0.000 0.899 161 N CB -0.798 37.722 38.487 0.056 0.000 1.077 161 N HN 0.534 nan 8.380 nan 0.000 0.586 162 P HA -0.224 nan 4.420 nan 0.000 0.216 162 P C 0.030 177.292 177.300 -0.063 0.000 0.860 162 P CA 2.293 65.368 63.100 -0.040 0.000 1.042 162 P CB -0.169 31.480 31.700 -0.084 0.000 0.716 163 N N -2.519 116.106 118.700 -0.125 0.000 2.351 163 N HA 0.218 4.958 4.740 -0.000 0.000 0.254 163 N C -0.116 175.425 175.510 0.052 0.000 1.241 163 N CA -0.279 52.577 53.050 -0.324 0.000 0.883 163 N CB -0.045 38.013 38.487 -0.715 0.000 1.202 163 N HN -0.046 nan 8.380 nan 0.000 0.512 164 M N -0.163 119.538 119.600 0.168 0.000 2.818 164 M HA -0.202 4.278 4.480 -0.000 0.000 0.204 164 M C -0.374 176.119 176.300 0.322 0.000 0.552 164 M CA 0.340 55.802 55.300 0.270 0.000 0.687 164 M CB -2.860 29.933 32.600 0.322 0.000 2.512 164 M HN 0.510 nan 8.290 nan 0.000 0.563 165 H N 0.824 119.957 119.070 0.105 0.000 3.070 165 H HA 0.324 4.880 4.556 -0.001 0.000 0.313 165 H C 0.335 175.703 175.328 0.066 0.000 0.997 165 H CA 0.851 56.930 56.048 0.052 0.000 1.438 165 H CB 0.525 30.273 29.762 -0.023 0.000 1.455 165 H HN 0.254 nan 8.280 nan 0.000 0.575 166 M N 3.368 122.748 119.600 -0.366 0.000 2.359 166 M HA 0.459 4.938 4.480 -0.000 0.000 0.322 166 M C 0.194 176.260 176.300 -0.389 0.000 1.166 166 M CA -0.739 54.419 55.300 -0.236 0.000 1.067 166 M CB 1.356 33.899 32.600 -0.094 0.000 1.523 166 M HN 0.695 nan 8.290 nan 0.000 0.467 167 A N 0.869 123.554 122.820 -0.224 0.000 2.337 167 A HA 0.472 4.792 4.320 -0.000 0.000 0.331 167 A C -0.652 176.812 177.584 -0.201 0.000 1.137 167 A CA -0.578 51.271 52.037 -0.314 0.000 0.807 167 A CB 0.816 19.463 19.000 -0.587 0.000 1.250 167 A HN 0.750 nan 8.150 nan 0.000 0.468 168 D N 2.438 122.716 120.400 -0.203 0.000 2.494 168 D HA 0.249 4.889 4.640 -0.000 0.000 0.217 168 D C 1.054 177.309 176.300 -0.075 0.000 1.153 168 D CA -0.185 53.749 54.000 -0.110 0.000 0.954 168 D CB -0.076 40.668 40.800 -0.094 0.000 1.034 168 D HN 0.435 nan 8.370 nan 0.000 0.518 169 I N 2.119 122.690 120.570 0.001 0.000 2.118 169 I HA -0.321 3.848 4.170 -0.000 0.000 0.241 169 I C 2.409 178.567 176.117 0.068 0.000 1.070 169 I CA 1.303 62.668 61.300 0.109 0.000 1.327 169 I CB -0.220 37.862 38.000 0.137 0.000 1.034 169 I HN 0.360 nan 8.210 nan 0.000 0.405 170 A N 1.014 123.852 122.820 0.030 0.000 1.902 170 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 170 A C 2.446 180.039 177.584 0.016 0.000 1.181 170 A CA 1.970 54.020 52.037 0.022 0.000 0.623 170 A CB -1.473 17.532 19.000 0.008 0.000 0.818 170 A HN 0.494 nan 8.150 nan 0.000 0.443 171 G N -0.104 108.695 108.800 -0.002 0.000 2.421 171 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.216 171 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.216 171 G C 1.636 176.532 174.900 -0.006 0.000 1.171 171 G CA 2.084 47.178 45.100 -0.011 0.000 0.775 171 G HN 1.026 nan 8.290 nan 0.000 0.543 172 V N -0.958 118.949 119.914 -0.011 0.000 2.515 172 V HA 0.158 4.277 4.120 -0.000 0.000 0.250 172 V C 2.926 179.050 176.094 0.050 0.000 1.058 172 V CA 1.774 64.076 62.300 0.003 0.000 1.064 172 V CB -0.971 30.849 31.823 -0.005 0.000 0.675 172 V HN 0.400 nan 8.190 nan 0.000 0.461 173 A N 0.735 123.595 122.820 0.066 0.000 1.902 173 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 173 A C 2.412 180.027 177.584 0.051 0.000 1.181 173 A CA 2.242 54.318 52.037 0.064 0.000 0.623 173 A CB -0.654 18.380 19.000 0.057 0.000 0.818 173 A HN 0.632 nan 8.150 nan 0.000 0.443 174 K N -0.278 120.147 120.400 0.042 0.000 2.057 174 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 174 K C 1.808 178.446 176.600 0.063 0.000 1.049 174 K CA 1.638 57.951 56.287 0.043 0.000 0.931 174 K CB -0.310 32.209 32.500 0.031 0.000 0.714 174 K HN 0.521 nan 8.250 nan 0.000 0.440 175 I N 0.812 121.416 120.570 0.057 0.000 2.202 175 I HA -0.236 3.933 4.170 -0.000 0.000 0.242 175 I C 2.506 178.692 176.117 0.115 0.000 1.091 175 I CA 1.137 62.484 61.300 0.078 0.000 1.368 175 I CB -0.400 37.598 38.000 -0.003 0.000 1.058 175 I HN 0.253 nan 8.210 nan 0.000 0.410 176 A N 0.731 123.589 122.820 0.064 0.000 1.908 176 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 176 A C 2.431 180.080 177.584 0.107 0.000 1.181 176 A CA 1.860 53.941 52.037 0.073 0.000 0.627 176 A CB -0.700 18.336 19.000 0.061 0.000 0.818 176 A HN 0.354 nan 8.150 nan 0.000 0.445 177 R N -0.686 119.867 120.500 0.088 0.000 2.096 177 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 177 R C 2.225 178.571 176.300 0.078 0.000 1.127 177 R CA 1.600 57.743 56.100 0.071 0.000 0.968 177 R CB -0.148 30.183 30.300 0.052 0.000 0.861 177 R HN 0.295 nan 8.270 nan 0.000 0.440 178 K N -0.168 120.299 120.400 0.112 0.000 2.097 178 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 178 K C 1.301 177.904 176.600 0.004 0.000 1.050 178 K CA 1.618 57.944 56.287 0.066 0.000 0.938 178 K CB -0.049 32.509 32.500 0.097 0.000 0.718 178 K HN 0.384 nan 8.250 nan 0.000 0.442 179 H N -1.643 117.435 119.070 0.014 0.000 2.553 179 H HA 0.210 4.766 4.556 -0.001 0.000 0.265 179 H C 0.786 176.123 175.328 0.014 0.000 0.964 179 H CA 0.667 56.722 56.048 0.013 0.000 1.156 179 H CB 0.596 30.366 29.762 0.014 0.000 1.411 179 H HN 0.406 nan 8.280 nan 0.000 0.558 180 G N 0.182 109.054 108.800 0.121 0.000 2.212 180 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.255 180 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.255 180 G C 0.125 175.068 174.900 0.072 0.000 1.062 180 G CA 0.179 45.324 45.100 0.074 0.000 0.815 180 G HN 0.687 nan 8.290 nan 0.000 0.497 181 A N -0.386 122.481 122.820 0.079 0.000 2.306 181 A HA 0.888 5.207 4.320 -0.000 0.000 0.330 181 A C 0.496 178.110 177.584 0.050 0.000 1.146 181 A CA 0.244 52.316 52.037 0.058 0.000 0.827 181 A CB 1.071 20.101 19.000 0.050 0.000 1.178 181 A HN 0.737 nan 8.150 nan 0.000 0.490 182 T N 1.568 116.147 114.554 0.043 0.000 2.771 182 T HA 0.435 4.785 4.350 -0.000 0.000 0.291 182 T C -0.167 174.556 174.700 0.038 0.000 0.954 182 T CA -0.134 61.988 62.100 0.037 0.000 1.045 182 T CB 0.734 69.622 68.868 0.034 0.000 0.917 182 T HN 0.387 nan 8.240 nan 0.000 0.484 183 V N 4.817 124.747 119.914 0.026 0.000 2.383 183 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 183 V C -0.005 176.049 176.094 -0.067 0.000 1.036 183 V CA -0.608 61.696 62.300 0.006 0.000 0.889 183 V CB 1.285 33.127 31.823 0.033 0.000 0.985 183 V HN 0.673 nan 8.190 nan 0.000 0.459 184 V N 6.087 125.927 119.914 -0.124 0.000 2.409 184 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 184 V C -0.215 175.559 176.094 -0.534 0.000 1.020 184 V CA -0.552 61.645 62.300 -0.171 0.000 0.848 184 V CB 1.911 33.779 31.823 0.076 0.000 0.990 184 V HN 0.593 nan 8.190 nan 0.000 0.430 185 V N 3.371 122.960 119.914 -0.542 0.000 2.495 185 V HA 0.405 4.524 4.120 -0.000 0.000 0.298 185 V C -0.264 175.506 176.094 -0.540 0.000 1.031 185 V CA -0.611 61.227 62.300 -0.769 0.000 0.871 185 V CB 2.053 33.504 31.823 -0.620 0.000 0.988 185 V HN 0.880 nan 8.190 nan 0.000 0.432 186 D N 3.931 123.981 120.400 -0.582 0.000 2.365 186 D HA 0.066 4.705 4.640 -0.000 0.000 0.237 186 D C 0.478 176.602 176.300 -0.293 0.000 1.190 186 D CA 0.293 54.081 54.000 -0.353 0.000 0.867 186 D CB 0.496 41.145 40.800 -0.252 0.000 1.050 186 D HN 0.660 nan 8.370 nan 0.000 0.491 187 N N 2.566 121.042 118.700 -0.374 0.000 2.279 187 N HA -0.079 4.661 4.740 -0.000 0.000 0.226 187 N C 1.529 177.004 175.510 -0.059 0.000 1.126 187 N CA 0.032 52.923 53.050 -0.265 0.000 0.846 187 N CB 0.413 38.699 38.487 -0.334 0.000 1.050 187 N HN 0.432 nan 8.380 nan 0.000 0.502 188 T N -1.111 113.468 114.554 0.042 0.000 2.788 188 T HA -0.189 4.160 4.350 -0.000 0.000 0.268 188 T C 1.607 176.577 174.700 0.449 0.000 1.044 188 T CA 1.079 63.381 62.100 0.337 0.000 1.139 188 T CB -0.427 68.587 68.868 0.243 0.000 0.867 188 T HN 0.177 nan 8.240 nan 0.000 0.454 189 Y N 1.054 121.454 120.300 0.166 0.000 2.128 189 Y HA -0.060 4.489 4.550 -0.001 0.000 0.284 189 Y C 3.173 179.147 175.900 0.122 0.000 1.154 189 Y CA 0.577 58.804 58.100 0.212 0.000 1.149 189 Y CB -1.005 37.534 38.460 0.133 0.000 0.976 189 Y HN 0.394 nan 8.280 nan 0.000 0.505 190 C N -1.343 118.086 119.300 0.214 0.000 2.507 190 C HA 0.154 4.614 4.460 -0.000 0.000 0.280 190 C C 0.977 175.989 174.990 0.037 0.000 1.345 190 C CA 0.854 59.902 59.018 0.050 0.000 1.736 190 C CB -1.301 26.463 27.740 0.040 0.000 2.060 190 C HN 0.777 nan 8.230 nan 0.000 0.498 191 T N -1.862 112.805 114.554 0.189 0.000 0.541 191 T HA -0.134 4.216 4.350 -0.000 0.000 0.774 191 T C -2.222 172.610 174.700 0.220 0.000 0.992 191 T CA 0.096 62.337 62.100 0.235 0.000 4.077 191 T CB -1.686 67.256 68.868 0.123 0.000 2.303 191 T HN 0.136 nan 8.240 nan 0.000 0.398 192 P HA -0.011 nan 4.420 nan 0.000 0.221 192 P C 1.302 178.729 177.300 0.212 0.000 1.145 192 P CA 1.238 64.505 63.100 0.279 0.000 0.795 192 P CB -0.191 31.714 31.700 0.342 0.000 0.775 193 Y N 0.118 120.369 120.300 -0.082 0.000 2.293 193 Y HA -0.073 4.477 4.550 -0.001 0.000 0.291 193 Y C 1.778 177.455 175.900 -0.371 0.000 1.137 193 Y CA 1.418 59.150 58.100 -0.613 0.000 1.202 193 Y CB -0.565 37.543 38.460 -0.587 0.000 0.990 193 Y HN -0.149 nan 8.280 nan 0.000 0.537 194 L N -0.773 120.302 121.223 -0.247 0.000 2.470 194 L HA 0.162 4.501 4.340 -0.000 0.000 0.219 194 L C 0.293 177.059 176.870 -0.173 0.000 1.071 194 L CA 0.275 54.944 54.840 -0.284 0.000 0.850 194 L CB 0.279 42.227 42.059 -0.184 0.000 1.040 194 L HN 0.040 nan 8.230 nan 0.000 0.475 195 Q N 0.396 120.150 119.800 -0.077 0.000 2.309 195 Q HA 0.383 4.723 4.340 -0.000 0.000 0.273 195 Q C -1.140 174.870 176.000 0.016 0.000 1.040 195 Q CA -0.580 55.200 55.803 -0.037 0.000 0.834 195 Q CB 2.123 30.848 28.738 -0.022 0.000 1.345 195 Q HN 0.083 nan 8.270 nan 0.000 0.414 196 R N 4.572 125.078 120.500 0.011 0.000 2.443 196 R HA 0.261 4.601 4.340 -0.000 0.000 0.287 196 R C -2.128 174.181 176.300 0.016 0.000 1.425 196 R CA -1.684 54.438 56.100 0.037 0.000 1.300 196 R CB 1.207 31.536 30.300 0.049 0.000 1.129 196 R HN 0.477 nan 8.270 nan 0.000 0.577 197 P HA -0.217 nan 4.420 nan 0.000 0.217 197 P C 1.079 178.376 177.300 -0.005 0.000 1.151 197 P CA 0.852 63.944 63.100 -0.012 0.000 0.849 197 P CB 0.312 31.975 31.700 -0.062 0.000 0.787 198 L N -0.074 121.148 121.223 -0.001 0.000 2.042 198 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 198 L C 2.057 178.933 176.870 0.010 0.000 1.076 198 L CA 1.848 56.691 54.840 0.005 0.000 0.749 198 L CB -1.565 40.502 42.059 0.014 0.000 0.893 198 L HN 0.087 nan 8.230 nan 0.000 0.432 199 E N -1.140 119.068 120.200 0.013 0.000 2.418 199 E HA -0.109 4.240 4.350 -0.000 0.000 0.197 199 E C 1.877 178.482 176.600 0.009 0.000 1.026 199 E CA 0.396 56.803 56.400 0.012 0.000 0.862 199 E CB -0.022 29.685 29.700 0.012 0.000 0.799 199 E HN 0.457 nan 8.360 nan 0.000 0.518 200 L N -0.904 120.325 121.223 0.011 0.000 2.607 200 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 200 L C 1.364 178.247 176.870 0.022 0.000 1.123 200 L CA 0.326 55.175 54.840 0.014 0.000 0.890 200 L CB 0.579 42.649 42.059 0.018 0.000 1.103 200 L HN 0.285 nan 8.230 nan 0.000 0.468 201 G N -0.415 108.397 108.800 0.020 0.000 2.255 201 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.196 201 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.196 201 G C 0.450 175.363 174.900 0.023 0.000 0.998 201 G CA -0.194 44.921 45.100 0.024 0.000 0.656 201 G HN 0.367 nan 8.290 nan 0.000 0.490 202 A N 0.504 123.332 122.820 0.012 0.000 2.466 202 A HA 0.515 4.834 4.320 -0.000 0.000 0.238 202 A C 1.118 178.695 177.584 -0.011 0.000 1.074 202 A CA 1.072 53.102 52.037 -0.013 0.000 0.774 202 A CB 0.267 19.230 19.000 -0.062 0.000 1.015 202 A HN 0.215 nan 8.150 nan 0.000 0.498 203 D N 0.084 120.475 120.400 -0.014 0.000 2.277 203 D HA 0.188 4.828 4.640 -0.000 0.000 0.209 203 D C 0.068 176.364 176.300 -0.008 0.000 0.970 203 D CA 1.002 55.001 54.000 -0.002 0.000 0.874 203 D CB 0.198 41.003 40.800 0.008 0.000 0.982 203 D HN 0.419 nan 8.370 nan 0.000 0.504 204 L N 0.547 121.754 121.223 -0.028 0.000 2.409 204 L HA 0.441 4.780 4.340 -0.000 0.000 0.262 204 L C -1.050 175.778 176.870 -0.070 0.000 0.992 204 L CA -0.811 54.013 54.840 -0.026 0.000 0.817 204 L CB 3.395 45.452 42.059 -0.003 0.000 1.350 204 L HN -0.349 nan 8.230 nan 0.000 0.411 205 V N 2.237 122.118 119.914 -0.055 0.000 2.656 205 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 205 V C -0.543 175.496 176.094 -0.090 0.000 1.051 205 V CA -0.706 61.524 62.300 -0.117 0.000 0.893 205 V CB 2.451 34.221 31.823 -0.088 0.000 0.999 205 V HN 0.491 nan 8.190 nan 0.000 0.426 206 V N 1.617 121.427 119.914 -0.173 0.000 2.864 206 V HA 0.804 4.923 4.120 -0.000 0.000 0.314 206 V C -1.040 174.924 176.094 -0.216 0.000 1.073 206 V CA -0.538 61.713 62.300 -0.081 0.000 0.956 206 V CB 1.975 33.807 31.823 0.015 0.000 1.023 206 V HN 0.944 nan 8.190 nan 0.000 0.435 207 H N 0.981 120.063 119.070 0.021 0.000 2.851 207 H HA 0.669 5.225 4.556 -0.001 0.000 0.372 207 H C -0.536 174.799 175.328 0.012 0.000 1.158 207 H CA -0.245 55.819 56.048 0.027 0.000 1.159 207 H CB 2.077 31.866 29.762 0.044 0.000 1.757 207 H HN 0.867 nan 8.280 nan 0.000 0.546 208 S N 1.752 117.541 115.700 0.148 0.000 2.592 208 S HA 0.376 4.846 4.470 -0.000 0.000 0.305 208 S C 1.062 175.715 174.600 0.088 0.000 1.118 208 S CA -0.177 58.054 58.200 0.053 0.000 1.075 208 S CB -0.241 62.935 63.200 -0.040 0.000 1.107 208 S HN 0.771 nan 8.310 nan 0.000 0.503 209 A N 4.275 127.143 122.820 0.080 0.000 2.172 209 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 209 A C 1.387 178.992 177.584 0.036 0.000 1.154 209 A CA 0.794 52.861 52.037 0.050 0.000 0.701 209 A CB -0.827 18.187 19.000 0.023 0.000 0.789 209 A HN 0.691 nan 8.150 nan 0.000 0.465 213 L N 0.122 121.449 121.223 0.173 0.000 1.990 213 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 213 L C 2.539 179.466 176.870 0.095 0.000 1.072 213 L CA 2.188 57.082 54.840 0.091 0.000 0.755 213 L CB -0.537 41.526 42.059 0.007 0.000 0.889 213 L HN 0.331 nan 8.230 nan 0.000 0.432 214 S N -0.616 115.137 115.700 0.089 0.000 2.345 214 S HA -0.117 4.353 4.470 -0.000 0.000 0.220 214 S C 1.754 176.500 174.600 0.243 0.000 1.031 214 S CA 1.568 59.834 58.200 0.111 0.000 0.996 214 S CB -0.391 62.855 63.200 0.077 0.000 0.882 214 S HN 0.665 nan 8.310 nan 0.000 0.445 215 G N -0.062 108.833 108.800 0.158 0.000 2.220 215 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.269 215 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.269 215 G C 0.404 175.222 174.900 -0.137 0.000 0.977 215 G CA 1.070 46.214 45.100 0.074 0.000 0.634 215 G HN 0.722 nan 8.290 nan 0.000 0.539 216 H N -0.816 118.262 119.070 0.014 0.000 2.923 216 H HA 0.456 5.012 4.556 -0.000 0.000 0.268 216 H C 1.883 177.209 175.328 -0.004 0.000 1.148 216 H CA 0.288 56.338 56.048 0.004 0.000 1.146 216 H CB 0.524 30.284 29.762 -0.003 0.000 1.607 216 H HN 1.152 nan 8.280 nan 0.000 0.566 217 G N 1.836 110.682 108.800 0.077 0.000 2.203 217 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.263 217 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.263 217 G C 0.549 175.479 174.900 0.050 0.000 1.012 217 G CA 0.984 46.108 45.100 0.040 0.000 0.749 217 G HN 0.607 nan 8.290 nan 0.000 0.512 218 D N -0.716 119.723 120.400 0.065 0.000 2.398 218 D HA 0.266 4.906 4.640 -0.000 0.000 0.210 218 D C 1.180 177.510 176.300 0.051 0.000 1.094 218 D CA 0.524 54.556 54.000 0.054 0.000 0.839 218 D CB -0.027 40.805 40.800 0.053 0.000 0.963 218 D HN 0.944 nan 8.370 nan 0.000 0.506 219 I N -3.766 116.831 120.570 0.045 0.000 2.969 219 I HA 0.650 4.820 4.170 -0.000 0.000 0.307 219 I C -1.331 174.807 176.117 0.036 0.000 1.149 219 I CA -0.912 60.414 61.300 0.043 0.000 1.008 219 I CB 2.655 40.674 38.000 0.032 0.000 1.232 219 I HN -0.378 nan 8.210 nan 0.000 0.435 220 T N 3.034 117.610 114.554 0.036 0.000 2.792 220 T HA 0.862 5.212 4.350 -0.000 0.000 0.280 220 T C -0.503 174.214 174.700 0.029 0.000 0.990 220 T CA -0.458 61.661 62.100 0.031 0.000 0.960 220 T CB 1.438 70.325 68.868 0.032 0.000 0.939 220 T HN 0.985 nan 8.240 nan 0.000 0.439 221 A N 2.052 124.887 122.820 0.025 0.000 2.597 221 A HA 0.891 5.211 4.320 -0.000 0.000 0.292 221 A C -0.575 177.026 177.584 0.029 0.000 1.057 221 A CA -0.687 51.366 52.037 0.026 0.000 0.674 221 A CB 1.335 20.348 19.000 0.022 0.000 1.278 221 A HN 1.073 nan 8.150 nan 0.000 0.416 222 G N -0.028 108.791 108.800 0.032 0.000 2.574 222 G HA2 0.682 4.641 3.960 -0.000 0.000 0.299 222 G HA3 0.682 4.641 3.960 -0.000 0.000 0.299 222 G C -1.346 173.588 174.900 0.056 0.000 1.298 222 G CA -0.524 44.604 45.100 0.046 0.000 0.952 222 G HN 0.620 nan 8.290 nan 0.000 0.477 223 I N 0.403 121.029 120.570 0.093 0.000 2.686 223 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 223 I C -0.720 175.471 176.117 0.123 0.000 1.114 223 I CA -0.914 60.446 61.300 0.099 0.000 1.038 223 I CB 1.821 39.881 38.000 0.100 0.000 1.238 223 I HN 0.194 nan 8.210 nan 0.000 0.420 224 V N 5.837 125.804 119.914 0.088 0.000 2.588 224 V HA 0.637 4.757 4.120 -0.000 0.000 0.304 224 V C -0.386 175.750 176.094 0.070 0.000 1.042 224 V CA -0.674 61.670 62.300 0.074 0.000 0.877 224 V CB 2.686 34.539 31.823 0.050 0.000 0.996 224 V HN 0.460 nan 8.190 nan 0.000 0.425 225 V N 3.316 123.271 119.914 0.068 0.000 2.709 225 V HA 1.035 5.155 4.120 -0.000 0.000 0.308 225 V C 0.406 176.520 176.094 0.034 0.000 1.062 225 V CA 0.354 62.688 62.300 0.056 0.000 0.901 225 V CB 1.501 33.372 31.823 0.079 0.000 1.003 225 V HN 1.157 nan 8.190 nan 0.000 0.425 226 G N 2.328 111.144 108.800 0.027 0.000 2.435 226 G HA2 0.488 4.448 3.960 -0.000 0.000 0.296 226 G HA3 0.488 4.448 3.960 -0.000 0.000 0.296 226 G C -0.454 174.457 174.900 0.019 0.000 1.240 226 G CA 0.090 45.202 45.100 0.019 0.000 0.872 226 G HN 1.018 nan 8.290 nan 0.000 0.480 227 S N -0.410 115.300 115.700 0.017 0.000 2.579 227 S HA 0.243 4.713 4.470 -0.000 0.000 0.275 227 S C 1.282 175.892 174.600 0.017 0.000 1.345 227 S CA 0.769 58.979 58.200 0.016 0.000 1.031 227 S CB 1.695 64.904 63.200 0.016 0.000 0.892 227 S HN 0.804 nan 8.310 nan 0.000 0.529 228 Q N 2.110 121.920 119.800 0.016 0.000 2.096 228 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 228 Q C 2.214 178.223 176.000 0.015 0.000 0.982 228 Q CA 2.265 58.077 55.803 0.015 0.000 0.850 228 Q CB -1.063 27.683 28.738 0.013 0.000 0.901 228 Q HN 0.957 nan 8.270 nan 0.000 0.422 229 A N -0.010 122.819 122.820 0.015 0.000 1.877 229 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 229 A C 2.116 179.711 177.584 0.018 0.000 1.186 229 A CA 1.569 53.615 52.037 0.015 0.000 0.620 229 A CB -0.819 18.190 19.000 0.015 0.000 0.822 229 A HN 0.446 nan 8.150 nan 0.000 0.443 230 L N -0.606 120.629 121.223 0.020 0.000 2.027 230 L HA -0.135 4.204 4.340 -0.000 0.000 0.206 230 L C 2.544 179.429 176.870 0.025 0.000 1.074 230 L CA 1.054 55.908 54.840 0.023 0.000 0.745 230 L CB -0.539 41.534 42.059 0.023 0.000 0.898 230 L HN 0.248 nan 8.230 nan 0.000 0.433 231 V N -0.327 119.601 119.914 0.023 0.000 2.407 231 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 231 V C 2.083 178.190 176.094 0.021 0.000 1.055 231 V CA 1.805 64.119 62.300 0.024 0.000 1.049 231 V CB -0.564 31.272 31.823 0.022 0.000 0.662 231 V HN 0.414 nan 8.190 nan 0.000 0.455 232 D N 0.013 120.424 120.400 0.017 0.000 2.117 232 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 232 D C 2.442 178.752 176.300 0.017 0.000 0.987 232 D CA 1.256 55.265 54.000 0.014 0.000 0.829 232 D CB -0.238 40.569 40.800 0.011 0.000 0.961 232 D HN 0.391 nan 8.370 nan 0.000 0.460 233 R N 0.093 120.605 120.500 0.020 0.000 2.081 233 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 233 R C 2.542 178.860 176.300 0.030 0.000 1.131 233 R CA 0.780 56.894 56.100 0.024 0.000 0.960 233 R CB -0.284 30.033 30.300 0.027 0.000 0.856 233 R HN 0.250 nan 8.270 nan 0.000 0.436 234 I N 0.337 120.927 120.570 0.034 0.000 2.286 234 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 234 I C 2.799 178.936 176.117 0.034 0.000 1.115 234 I CA 1.107 62.432 61.300 0.041 0.000 1.392 234 I CB -0.291 37.734 38.000 0.042 0.000 1.065 234 I HN 0.181 nan 8.210 nan 0.000 0.418 235 R N 1.599 122.114 120.500 0.025 0.000 2.066 235 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 235 R C 2.149 178.459 176.300 0.015 0.000 1.131 235 R CA 1.389 57.501 56.100 0.019 0.000 0.955 235 R CB -0.116 30.192 30.300 0.013 0.000 0.851 235 R HN 0.331 nan 8.270 nan 0.000 0.432 236 L N -0.148 121.083 121.223 0.014 0.000 2.492 236 L HA 0.021 4.361 4.340 -0.000 0.000 0.223 236 L C 1.802 178.676 176.870 0.007 0.000 1.132 236 L CA 0.587 55.433 54.840 0.009 0.000 0.850 236 L CB 0.038 42.102 42.059 0.008 0.000 0.966 236 L HN 0.297 nan 8.230 nan 0.000 0.454 237 Q N -0.863 118.945 119.800 0.013 0.000 2.517 237 Q HA 0.160 4.500 4.340 -0.000 0.000 0.188 237 Q C 2.180 178.185 176.000 0.009 0.000 0.736 237 Q CA 0.565 56.373 55.803 0.008 0.000 0.834 237 Q CB -0.363 28.387 28.738 0.019 0.000 1.198 237 Q HN 0.267 nan 8.270 nan 0.000 0.596 238 G N 1.740 110.565 108.800 0.042 0.000 2.514 238 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 238 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 238 G C 1.342 176.265 174.900 0.039 0.000 1.198 238 G CA 1.349 46.492 45.100 0.073 0.000 0.780 238 G HN 0.163 nan 8.290 nan 0.000 0.565 239 L N 0.770 122.012 121.223 0.032 0.000 1.982 239 L HA 0.164 4.504 4.340 -0.000 0.000 0.206 239 L C 2.709 179.581 176.870 0.004 0.000 1.078 239 L CA 2.753 57.605 54.840 0.020 0.000 0.749 239 L CB -0.943 41.129 42.059 0.023 0.000 0.894 239 L HN 0.286 nan 8.230 nan 0.000 0.436 240 K N -1.087 119.315 120.400 0.004 0.000 2.089 240 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 240 K C 1.190 177.780 176.600 -0.017 0.000 1.048 240 K CA 2.251 58.537 56.287 -0.001 0.000 0.926 240 K CB -0.135 32.366 32.500 0.002 0.000 0.714 240 K HN 0.536 nan 8.250 nan 0.000 0.448 241 D N -1.250 119.130 120.400 -0.032 0.000 2.454 241 D HA 0.076 4.716 4.640 -0.000 0.000 0.219 241 D C 1.548 177.784 176.300 -0.106 0.000 1.081 241 D CA 0.465 54.430 54.000 -0.059 0.000 0.867 241 D CB 0.382 41.147 40.800 -0.057 0.000 1.054 241 D HN 0.271 nan 8.370 nan 0.000 0.500 242 M N 0.024 119.549 119.600 -0.126 0.000 2.367 242 M HA 0.044 4.524 4.480 -0.000 0.000 0.256 242 M C 1.546 177.724 176.300 -0.203 0.000 1.091 242 M CA 0.696 55.848 55.300 -0.247 0.000 1.049 242 M CB 0.861 33.233 32.600 -0.380 0.000 1.406 242 M HN -0.026 nan 8.290 nan 0.000 0.498 243 T N -5.162 109.347 114.554 -0.076 0.000 3.177 243 T HA 0.282 4.631 4.350 -0.000 0.000 0.262 243 T C 1.483 176.175 174.700 -0.013 0.000 0.959 243 T CA 0.725 62.812 62.100 -0.022 0.000 0.996 243 T CB 0.208 69.097 68.868 0.035 0.000 1.185 243 T HN 0.357 nan 8.240 nan 0.000 0.486 244 G N 2.153 110.947 108.800 -0.010 0.000 2.225 244 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.267 244 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.267 244 G C 0.418 175.324 174.900 0.009 0.000 1.024 244 G CA 0.113 45.212 45.100 -0.001 0.000 0.784 244 G HN 1.445 nan 8.290 nan 0.000 0.507 245 A N 0.197 123.025 122.820 0.012 0.000 3.063 245 A HA 0.600 4.920 4.320 -0.000 0.000 0.263 245 A C 0.838 178.435 177.584 0.020 0.000 1.736 245 A CA 0.135 52.181 52.037 0.016 0.000 1.408 245 A CB 0.068 19.075 19.000 0.013 0.000 1.108 245 A HN 1.001 nan 8.150 nan 0.000 0.621 246 V N 2.243 122.170 119.914 0.023 0.000 2.555 246 V HA 0.123 4.243 4.120 -0.000 0.000 0.286 246 V C 0.356 176.470 176.094 0.033 0.000 1.044 246 V CA -0.371 61.947 62.300 0.030 0.000 1.026 246 V CB 1.059 32.902 31.823 0.034 0.000 0.981 246 V HN 0.687 nan 8.190 nan 0.000 0.480 247 L N 5.072 126.316 121.223 0.036 0.000 2.305 247 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 247 L C 0.660 177.560 176.870 0.050 0.000 1.085 247 L CA 0.760 55.623 54.840 0.039 0.000 0.813 247 L CB 1.508 43.587 42.059 0.033 0.000 1.157 247 L HN 0.752 nan 8.230 nan 0.000 0.436 248 S N 5.546 121.281 115.700 0.057 0.000 2.549 248 S HA 0.251 4.721 4.470 -0.000 0.000 0.283 248 S C -1.661 172.989 174.600 0.084 0.000 1.320 248 S CA -0.740 57.505 58.200 0.074 0.000 1.058 248 S CB 0.747 64.001 63.200 0.089 0.000 0.882 248 S HN 0.657 nan 8.310 nan 0.000 0.498 249 P HA -0.128 nan 4.420 nan 0.000 0.218 249 P C 1.383 178.730 177.300 0.079 0.000 1.149 249 P CA 0.918 64.072 63.100 0.090 0.000 0.817 249 P CB -0.082 31.689 31.700 0.119 0.000 0.785 250 H N 0.267 119.342 119.070 0.009 0.000 2.353 250 H HA -0.124 4.431 4.556 -0.001 0.000 0.300 250 H C 1.004 176.325 175.328 -0.012 0.000 1.090 250 H CA 1.850 57.893 56.048 -0.008 0.000 1.327 250 H CB -0.360 29.396 29.762 -0.011 0.000 1.383 250 H HN 0.005 nan 8.280 nan 0.000 0.508 251 D N 0.548 120.989 120.400 0.068 0.000 2.149 251 D HA -0.010 4.629 4.640 -0.000 0.000 0.201 251 D C 2.314 178.581 176.300 -0.055 0.000 0.972 251 D CA 1.252 55.253 54.000 0.002 0.000 0.835 251 D CB -0.423 40.429 40.800 0.087 0.000 0.966 251 D HN 0.488 nan 8.370 nan 0.000 0.476 252 A N 0.824 123.628 122.820 -0.026 0.000 1.933 252 A HA -0.017 4.302 4.320 -0.000 0.000 0.218 252 A C 2.255 179.794 177.584 -0.076 0.000 1.175 252 A CA 1.960 53.977 52.037 -0.033 0.000 0.628 252 A CB -0.661 18.335 19.000 -0.006 0.000 0.814 252 A HN 0.225 nan 8.150 nan 0.000 0.444 253 A N -0.324 122.431 122.820 -0.109 0.000 1.898 253 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 253 A C 2.152 179.628 177.584 -0.180 0.000 1.181 253 A CA 1.391 53.340 52.037 -0.147 0.000 0.620 253 A CB -0.553 18.351 19.000 -0.160 0.000 0.819 253 A HN 0.458 nan 8.150 nan 0.000 0.442 254 L N -0.953 120.132 121.223 -0.231 0.000 2.083 254 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 254 L C 2.530 179.317 176.870 -0.139 0.000 1.083 254 L CA 0.950 55.663 54.840 -0.213 0.000 0.752 254 L CB -0.394 41.524 42.059 -0.235 0.000 0.899 254 L HN 0.474 nan 8.230 nan 0.000 0.433 255 L N -0.320 120.843 121.223 -0.099 0.000 2.017 255 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 255 L C 2.406 179.237 176.870 -0.065 0.000 1.073 255 L CA 1.838 56.643 54.840 -0.058 0.000 0.745 255 L CB -0.429 41.607 42.059 -0.037 0.000 0.894 255 L HN 0.179 nan 8.230 nan 0.000 0.432 256 M N -1.113 118.436 119.600 -0.086 0.000 2.213 256 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 256 M C 2.428 178.667 176.300 -0.102 0.000 1.062 256 M CA 1.557 56.802 55.300 -0.092 0.000 1.105 256 M CB -0.394 32.138 32.600 -0.113 0.000 1.385 256 M HN 0.275 nan 8.290 nan 0.000 0.417 257 R N 0.413 120.839 120.500 -0.123 0.000 2.073 257 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 257 R C 2.245 178.478 176.300 -0.110 0.000 1.134 257 R CA 1.828 57.847 56.100 -0.135 0.000 0.952 257 R CB -0.571 29.626 30.300 -0.172 0.000 0.850 257 R HN 0.438 nan 8.270 nan 0.000 0.433 258 G N 0.926 109.669 108.800 -0.095 0.000 2.422 258 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.218 258 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.218 258 G C 1.462 176.390 174.900 0.047 0.000 1.146 258 G CA 0.802 45.906 45.100 0.006 0.000 0.769 258 G HN 0.302 nan 8.290 nan 0.000 0.547 259 I N 0.324 120.896 120.570 0.003 0.000 2.454 259 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 259 I C 2.565 178.676 176.117 -0.010 0.000 1.156 259 I CA 0.944 62.246 61.300 0.003 0.000 1.433 259 I CB -0.074 37.908 38.000 -0.031 0.000 1.082 259 I HN 0.138 nan 8.210 nan 0.000 0.432 260 K N 0.181 120.561 120.400 -0.034 0.000 2.360 260 K HA -0.109 4.211 4.320 -0.000 0.000 0.201 260 K C 1.476 178.064 176.600 -0.020 0.000 1.046 260 K CA 1.702 57.962 56.287 -0.045 0.000 0.945 260 K CB -0.151 32.304 32.500 -0.074 0.000 0.750 260 K HN 0.468 nan 8.250 nan 0.000 0.464 261 T N -2.104 112.452 114.554 0.005 0.000 3.132 261 T HA 0.121 4.471 4.350 -0.000 0.000 0.274 261 T C 1.323 176.011 174.700 -0.020 0.000 1.011 261 T CA -0.422 61.679 62.100 0.001 0.000 0.899 261 T CB 0.118 69.007 68.868 0.035 0.000 1.089 261 T HN -0.049 nan 8.240 nan 0.000 0.543 262 L N 3.727 124.945 121.223 -0.008 0.000 1.997 262 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 262 L C 2.154 178.859 176.870 -0.275 0.000 1.074 262 L CA 2.755 57.572 54.840 -0.039 0.000 0.763 262 L CB -1.059 41.036 42.059 0.059 0.000 0.890 262 L HN 0.635 nan 8.230 nan 0.000 0.434 263 N N -1.005 117.418 118.700 -0.461 0.000 2.069 263 N HA -0.252 4.487 4.740 -0.000 0.000 0.191 263 N C 1.882 177.088 175.510 -0.508 0.000 1.031 263 N CA 1.969 54.376 53.050 -1.072 0.000 0.852 263 N CB -0.828 37.228 38.487 -0.719 0.000 1.018 263 N HN 0.457 nan 8.380 nan 0.000 0.423 264 L N -0.104 120.981 121.223 -0.230 0.000 2.046 264 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 264 L C 2.861 179.666 176.870 -0.108 0.000 1.077 264 L CA 1.175 55.944 54.840 -0.118 0.000 0.747 264 L CB -0.422 41.596 42.059 -0.069 0.000 0.896 264 L HN 0.238 nan 8.230 nan 0.000 0.432 265 R N -0.704 119.733 120.500 -0.104 0.000 2.066 265 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 265 R C 2.341 178.627 176.300 -0.023 0.000 1.131 265 R CA 1.159 57.196 56.100 -0.104 0.000 0.955 265 R CB -0.271 30.013 30.300 -0.027 0.000 0.851 265 R HN 0.219 nan 8.270 nan 0.000 0.432 266 M N 0.991 120.613 119.600 0.037 0.000 2.149 266 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 266 M C 1.394 177.766 176.300 0.119 0.000 1.064 266 M CA 1.555 56.921 55.300 0.110 0.000 1.102 266 M CB -0.887 31.763 32.600 0.083 0.000 1.369 266 M HN 0.018 nan 8.290 nan 0.000 0.408 267 D N -0.333 120.115 120.400 0.080 0.000 2.123 267 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 267 D C 2.176 178.502 176.300 0.044 0.000 0.992 267 D CA 1.180 55.233 54.000 0.089 0.000 0.833 267 D CB -0.217 40.620 40.800 0.062 0.000 0.954 267 D HN 0.159 nan 8.370 nan 0.000 0.455 268 R N 0.022 120.512 120.500 -0.017 0.000 2.073 268 R HA -0.070 4.269 4.340 -0.000 0.000 0.229 268 R C 2.175 178.464 176.300 -0.020 0.000 1.120 268 R CA 1.274 57.340 56.100 -0.056 0.000 0.967 268 R CB -0.602 29.611 30.300 -0.145 0.000 0.862 268 R HN 0.305 nan 8.270 nan 0.000 0.436 269 H N -0.755 118.328 119.070 0.022 0.000 2.319 269 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 269 H C 2.138 177.501 175.328 0.059 0.000 1.092 269 H CA 1.933 58.011 56.048 0.051 0.000 1.302 269 H CB -0.538 29.273 29.762 0.081 0.000 1.373 269 H HN 0.266 nan 8.280 nan 0.000 0.497 270 C N 0.565 119.979 119.300 0.190 0.000 2.446 270 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 270 C C 3.138 178.208 174.990 0.133 0.000 1.275 270 C CA 0.735 59.849 59.018 0.161 0.000 1.727 270 C CB -1.057 26.751 27.740 0.113 0.000 2.010 270 C HN 0.628 nan 8.230 nan 0.000 0.486 271 A N 1.110 123.982 122.820 0.086 0.000 1.873 271 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 271 A C 1.899 179.506 177.584 0.039 0.000 1.186 271 A CA 1.941 54.012 52.037 0.057 0.000 0.616 271 A CB -0.859 18.160 19.000 0.032 0.000 0.823 271 A HN 0.775 nan 8.150 nan 0.000 0.442 272 N N -0.018 118.703 118.700 0.035 0.000 2.120 272 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 272 N C 1.991 177.506 175.510 0.008 0.000 1.024 272 N CA 1.000 54.062 53.050 0.020 0.000 0.852 272 N CB -0.236 38.266 38.487 0.024 0.000 1.003 272 N HN 0.496 nan 8.380 nan 0.000 0.424 273 A N 0.958 123.787 122.820 0.015 0.000 1.933 273 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 273 A C 2.148 179.504 177.584 -0.379 0.000 1.175 273 A CA 1.356 53.319 52.037 -0.123 0.000 0.628 273 A CB -0.587 18.397 19.000 -0.027 0.000 0.814 273 A HN 0.232 nan 8.150 nan 0.000 0.444 274 Q N -0.037 119.662 119.800 -0.170 0.000 2.050 274 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 274 Q C 1.832 177.785 176.000 -0.080 0.000 0.980 274 Q CA 2.301 58.048 55.803 -0.093 0.000 0.840 274 Q CB -0.548 28.262 28.738 0.120 0.000 0.898 274 Q HN 0.338 nan 8.270 nan 0.000 0.424 275 V N 0.288 120.181 119.914 -0.035 0.000 2.427 275 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 275 V C 2.144 178.241 176.094 0.005 0.000 1.051 275 V CA 1.430 63.728 62.300 -0.004 0.000 1.048 275 V CB -0.563 31.258 31.823 -0.005 0.000 0.666 275 V HN 0.364 nan 8.190 nan 0.000 0.456 276 L N 0.490 121.695 121.223 -0.028 0.000 2.156 276 L HA 0.065 4.404 4.340 -0.000 0.000 0.208 276 L C 2.415 179.286 176.870 0.002 0.000 1.095 276 L CA 2.025 56.878 54.840 0.022 0.000 0.770 276 L CB -0.912 41.171 42.059 0.039 0.000 0.914 276 L HN 0.233 nan 8.230 nan 0.000 0.439 277 A N -0.923 121.801 122.820 -0.159 0.000 1.898 277 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 277 A C 2.150 179.706 177.584 -0.045 0.000 1.181 277 A CA 1.543 53.473 52.037 -0.179 0.000 0.620 277 A CB -0.470 18.240 19.000 -0.484 0.000 0.819 277 A HN 0.536 nan 8.150 nan 0.000 0.442 278 E N -1.457 118.740 120.200 -0.004 0.000 2.204 278 E HA -0.126 4.223 4.350 -0.000 0.000 0.194 278 E C 1.669 178.290 176.600 0.034 0.000 0.989 278 E CA 1.064 57.481 56.400 0.028 0.000 0.824 278 E CB -0.211 29.518 29.700 0.048 0.000 0.756 278 E HN 0.724 nan 8.360 nan 0.000 0.477 279 F N 1.338 121.241 119.950 -0.078 0.000 2.098 279 F HA -0.100 4.427 4.527 -0.001 0.000 0.294 279 F C 1.863 177.591 175.800 -0.120 0.000 1.107 279 F CA 1.139 59.090 58.000 -0.082 0.000 1.234 279 F CB -0.209 38.746 39.000 -0.074 0.000 1.002 279 F HN -0.116 nan 8.300 nan 0.000 0.472 280 L N 0.325 121.420 121.223 -0.214 0.000 2.079 280 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 280 L C 2.720 179.367 176.870 -0.371 0.000 1.081 280 L CA 1.220 55.809 54.840 -0.419 0.000 0.752 280 L CB -1.150 40.672 42.059 -0.396 0.000 0.896 280 L HN 0.293 nan 8.230 nan 0.000 0.433 281 A N -0.137 122.550 122.820 -0.223 0.000 2.125 281 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 281 A C 2.151 179.629 177.584 -0.176 0.000 1.156 281 A CA 1.175 53.119 52.037 -0.155 0.000 0.671 281 A CB -0.376 18.583 19.000 -0.068 0.000 0.794 281 A HN 0.417 nan 8.150 nan 0.000 0.459 282 R N -0.749 119.602 120.500 -0.249 0.000 2.362 282 R HA 0.124 4.463 4.340 -0.000 0.000 0.227 282 R C -0.392 175.736 176.300 -0.287 0.000 0.905 282 R CA -0.136 55.827 56.100 -0.227 0.000 1.067 282 R CB 0.263 30.446 30.300 -0.196 0.000 1.078 282 R HN 0.411 nan 8.270 nan 0.000 0.516 283 Q N 0.643 120.217 119.800 -0.378 0.000 2.261 283 Q HA 0.172 4.512 4.340 -0.000 0.000 0.252 283 Q C -1.891 173.980 176.000 -0.215 0.000 0.915 283 Q CA -2.323 53.269 55.803 -0.352 0.000 0.915 283 Q CB 1.160 29.612 28.738 -0.477 0.000 1.204 283 Q HN -0.126 nan 8.270 nan 0.000 0.421 284 P HA -0.159 nan 4.420 nan 0.000 0.218 284 P C 0.575 177.825 177.300 -0.083 0.000 1.148 284 P CA 1.314 64.355 63.100 -0.098 0.000 0.822 284 P CB 0.484 32.141 31.700 -0.072 0.000 0.784 285 Q N -1.222 118.524 119.800 -0.090 0.000 2.378 285 Q HA 0.022 4.362 4.340 -0.000 0.000 0.205 285 Q C 0.346 176.307 176.000 -0.066 0.000 0.954 285 Q CA 0.511 56.278 55.803 -0.061 0.000 0.901 285 Q CB -0.459 28.255 28.738 -0.039 0.000 0.981 285 Q HN 0.113 nan 8.270 nan 0.000 0.483 286 V N 1.476 121.320 119.914 -0.116 0.000 2.406 286 V HA 0.056 4.176 4.120 -0.000 0.000 0.272 286 V C 0.987 177.040 176.094 -0.068 0.000 1.043 286 V CA -0.036 62.203 62.300 -0.101 0.000 0.915 286 V CB 1.391 33.080 31.823 -0.222 0.000 0.988 286 V HN 0.252 nan 8.190 nan 0.000 0.466 287 E N 3.684 123.868 120.200 -0.028 0.000 2.201 287 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 287 E C -0.232 176.344 176.600 -0.040 0.000 0.957 287 E CA 0.149 56.531 56.400 -0.030 0.000 0.858 287 E CB 0.545 30.236 29.700 -0.014 0.000 0.816 287 E HN 0.443 nan 8.360 nan 0.000 0.475 288 L N 1.358 122.553 121.223 -0.046 0.000 2.464 288 L HA 0.425 4.764 4.340 -0.000 0.000 0.266 288 L C -1.539 175.211 176.870 -0.201 0.000 0.965 288 L CA -0.619 54.151 54.840 -0.118 0.000 0.833 288 L CB 2.056 44.054 42.059 -0.102 0.000 1.296 288 L HN 0.000 nan 8.230 nan 0.000 0.405 289 I N 3.516 123.949 120.570 -0.230 0.000 2.509 289 I HA 0.415 4.584 4.170 -0.000 0.000 0.293 289 I C -1.221 174.800 176.117 -0.160 0.000 1.020 289 I CA -0.445 60.769 61.300 -0.144 0.000 1.088 289 I CB 1.740 39.728 38.000 -0.020 0.000 1.267 289 I HN 0.742 nan 8.210 nan 0.000 0.430 290 H N 7.551 126.798 119.070 0.294 0.000 2.718 290 H HA 0.402 4.958 4.556 -0.000 0.000 0.295 290 H C -1.580 173.978 175.328 0.382 0.000 1.051 290 H CA -0.406 55.864 56.048 0.370 0.000 1.260 290 H CB 0.961 30.924 29.762 0.335 0.000 1.403 290 H HN 0.434 nan 8.280 nan 0.000 0.488 291 Y N 3.959 124.413 120.300 0.256 0.000 2.361 291 Y HA 0.269 4.818 4.550 -0.000 0.000 0.328 291 Y C -2.479 173.243 175.900 -0.297 0.000 1.044 291 Y CA -3.029 55.081 58.100 0.016 0.000 1.085 291 Y CB 2.060 40.559 38.460 0.065 0.000 1.194 291 Y HN 0.331 nan 8.280 nan 0.000 0.438 292 P HA -0.072 nan 4.420 nan 0.000 0.221 292 P C 1.247 178.150 177.300 -0.662 0.000 1.145 292 P CA 2.000 64.208 63.100 -1.486 0.000 0.795 292 P CB 0.319 31.356 31.700 -1.104 0.000 0.775 293 G N -1.350 106.976 108.800 -0.790 0.000 2.848 293 G HA2 0.021 3.981 3.960 -0.000 0.000 0.208 293 G HA3 0.021 3.981 3.960 -0.000 0.000 0.208 293 G C 0.326 175.379 174.900 0.254 0.000 1.152 293 G CA -0.057 44.989 45.100 -0.090 0.000 0.789 293 G HN 0.219 nan 8.290 nan 0.000 0.531 294 L N 0.633 122.000 121.223 0.240 0.000 2.312 294 L HA 0.397 4.736 4.340 -0.000 0.000 0.281 294 L C 1.847 178.710 176.870 -0.013 0.000 1.070 294 L CA -0.691 54.254 54.840 0.176 0.000 0.805 294 L CB 1.589 43.773 42.059 0.209 0.000 1.174 294 L HN 0.086 nan 8.230 nan 0.000 0.434 295 A N 2.033 124.699 122.820 -0.257 0.000 1.986 295 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 295 A C 2.188 179.524 177.584 -0.413 0.000 1.171 295 A CA 2.171 53.795 52.037 -0.687 0.000 0.640 295 A CB -0.544 18.217 19.000 -0.398 0.000 0.811 295 A HN 0.865 nan 8.150 nan 0.000 0.451 296 S N -1.663 113.964 115.700 -0.122 0.000 2.562 296 S HA 0.108 4.577 4.470 -0.000 0.000 0.221 296 S C 0.455 175.103 174.600 0.080 0.000 0.975 296 S CA -0.333 57.852 58.200 -0.025 0.000 0.918 296 S CB -0.651 62.547 63.200 -0.002 0.000 0.772 296 S HN 0.367 nan 8.310 nan 0.000 0.531 297 F N 4.279 124.243 119.950 0.023 0.000 2.612 297 F HA 0.231 4.758 4.527 -0.001 0.000 0.389 297 F C -1.472 174.396 175.800 0.114 0.000 1.055 297 F CA -2.143 55.925 58.000 0.113 0.000 1.232 297 F CB 0.251 39.360 39.000 0.182 0.000 1.044 297 F HN 0.002 nan 8.300 nan 0.000 0.560 298 P HA -0.249 nan 4.420 nan 0.000 0.217 298 P C 0.049 177.198 177.300 -0.251 0.000 1.162 298 P CA 2.179 65.077 63.100 -0.338 0.000 0.901 298 P CB 0.049 31.517 31.700 -0.387 0.000 0.793 299 Q N -2.534 117.004 119.800 -0.438 0.000 2.375 299 Q HA 0.073 4.413 4.340 -0.000 0.000 0.316 299 Q C 0.813 176.968 176.000 0.257 0.000 0.927 299 Q CA -0.365 55.391 55.803 -0.078 0.000 1.029 299 Q CB -0.381 28.291 28.738 -0.109 0.000 1.202 299 Q HN 0.272 nan 8.270 nan 0.000 0.431 300 Y N 0.952 121.384 120.300 0.221 0.000 2.081 300 Y HA -0.323 4.227 4.550 -0.000 0.000 0.280 300 Y C 2.041 178.013 175.900 0.120 0.000 1.163 300 Y CA 2.350 60.612 58.100 0.271 0.000 1.135 300 Y CB -0.056 38.511 38.460 0.178 0.000 0.970 300 Y HN 0.154 nan 8.280 nan 0.000 0.498 301 T N 1.520 116.146 114.554 0.120 0.000 2.708 301 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 301 T C 2.069 176.734 174.700 -0.058 0.000 1.037 301 T CA 1.488 63.581 62.100 -0.010 0.000 1.146 301 T CB -0.680 68.223 68.868 0.058 0.000 0.865 301 T HN 0.376 nan 8.240 nan 0.000 0.435 302 L N 0.711 121.923 121.223 -0.017 0.000 2.046 302 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 302 L C 2.854 179.693 176.870 -0.051 0.000 1.077 302 L CA 1.658 56.477 54.840 -0.035 0.000 0.747 302 L CB -0.785 41.253 42.059 -0.036 0.000 0.896 302 L HN 0.300 nan 8.230 nan 0.000 0.432 303 A N 0.170 122.973 122.820 -0.028 0.000 1.883 303 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 303 A C 2.221 179.712 177.584 -0.155 0.000 1.186 303 A CA 1.769 53.768 52.037 -0.064 0.000 0.624 303 A CB -0.575 18.408 19.000 -0.028 0.000 0.822 303 A HN 0.453 nan 8.150 nan 0.000 0.444 304 R N -0.785 119.571 120.500 -0.240 0.000 2.189 304 R HA -0.080 4.260 4.340 -0.000 0.000 0.223 304 R C 2.214 178.416 176.300 -0.164 0.000 1.092 304 R CA 1.230 57.174 56.100 -0.260 0.000 0.989 304 R CB -0.204 29.864 30.300 -0.386 0.000 0.876 304 R HN 0.683 nan 8.270 nan 0.000 0.457 305 Q N -0.009 119.717 119.800 -0.123 0.000 2.311 305 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 305 Q C 1.542 177.498 176.000 -0.074 0.000 0.954 305 Q CA 1.006 56.758 55.803 -0.084 0.000 0.885 305 Q CB 0.406 29.107 28.738 -0.061 0.000 0.963 305 Q HN 0.447 nan 8.270 nan 0.000 0.471 306 Q N -1.081 118.672 119.800 -0.078 0.000 2.402 306 Q HA 0.200 4.539 4.340 -0.000 0.000 0.231 306 Q C 0.028 175.979 176.000 -0.080 0.000 0.888 306 Q CA 0.201 55.967 55.803 -0.062 0.000 0.938 306 Q CB 0.811 29.526 28.738 -0.039 0.000 1.086 306 Q HN 0.249 nan 8.270 nan 0.000 0.543 307 M N 0.417 119.952 119.600 -0.110 0.000 2.311 307 M HA 0.233 4.713 4.480 -0.000 0.000 0.325 307 M C 0.582 176.782 176.300 -0.165 0.000 1.061 307 M CA -0.414 54.806 55.300 -0.134 0.000 0.957 307 M CB 1.967 34.484 32.600 -0.138 0.000 1.646 307 M HN -0.040 nan 8.290 nan 0.000 0.434 308 S N 1.376 116.958 115.700 -0.197 0.000 2.489 308 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 308 S C 0.415 174.896 174.600 -0.199 0.000 0.995 308 S CA 0.390 58.461 58.200 -0.215 0.000 0.934 308 S CB 0.026 63.048 63.200 -0.297 0.000 0.771 308 S HN 0.802 nan 8.310 nan 0.000 0.522 309 Q N 0.169 119.853 119.800 -0.193 0.000 2.418 309 Q HA 0.332 4.672 4.340 -0.000 0.000 0.282 309 Q C -2.583 173.325 176.000 -0.154 0.000 1.044 309 Q CA -2.094 53.624 55.803 -0.142 0.000 0.813 309 Q CB 2.160 30.833 28.738 -0.108 0.000 1.428 309 Q HN 0.000 nan 8.270 nan 0.000 0.402 310 P HA -0.058 nan 4.420 nan 0.000 0.239 310 P C 0.355 177.506 177.300 -0.248 0.000 1.184 310 P CA 1.301 64.219 63.100 -0.304 0.000 0.760 310 P CB 0.265 31.689 31.700 -0.460 0.000 0.884 311 G N -0.614 108.144 108.800 -0.071 0.000 2.756 311 G HA2 0.003 3.963 3.960 -0.000 0.000 0.678 311 G HA3 0.003 3.963 3.960 -0.000 0.000 0.678 311 G C 0.441 175.440 174.900 0.165 0.000 1.349 311 G CA -0.556 44.535 45.100 -0.014 0.000 0.847 311 G HN 0.289 nan 8.290 nan 0.000 0.548 312 G N -0.722 108.141 108.800 0.106 0.000 3.393 312 G HA2 0.491 4.451 3.960 -0.000 0.000 0.255 312 G HA3 0.491 4.451 3.960 -0.000 0.000 0.255 312 G C 0.550 175.579 174.900 0.217 0.000 1.097 312 G CA 0.207 45.427 45.100 0.200 0.000 0.780 312 G HN 0.526 nan 8.290 nan 0.000 0.540 313 M N 1.115 120.848 119.600 0.220 0.000 2.336 313 M HA 0.560 5.040 4.480 -0.000 0.000 0.342 313 M C -0.787 175.712 176.300 0.331 0.000 1.128 313 M CA -0.835 54.578 55.300 0.188 0.000 1.016 313 M CB 1.592 34.211 32.600 0.031 0.000 1.665 313 M HN -0.137 nan 8.290 nan 0.000 0.445 314 I N 1.766 122.515 120.570 0.298 0.000 2.533 314 I HA 0.715 4.885 4.170 -0.000 0.000 0.290 314 I C -0.520 175.798 176.117 0.335 0.000 1.056 314 I CA -0.820 60.687 61.300 0.345 0.000 1.057 314 I CB 2.288 40.430 38.000 0.238 0.000 1.240 314 I HN 0.764 nan 8.210 nan 0.000 0.423 315 A N 6.296 129.342 122.820 0.376 0.000 2.356 315 A HA 0.930 5.250 4.320 -0.000 0.000 0.310 315 A C -1.076 176.732 177.584 0.374 0.000 1.075 315 A CA -0.389 51.839 52.037 0.319 0.000 0.746 315 A CB 1.057 20.264 19.000 0.345 0.000 1.221 315 A HN 0.654 nan 8.150 nan 0.000 0.443 316 F N -0.510 119.492 119.950 0.087 0.000 2.643 316 F HA 0.808 5.335 4.527 -0.000 0.000 0.314 316 F C -0.677 175.087 175.800 -0.059 0.000 1.096 316 F CA -0.915 57.051 58.000 -0.056 0.000 0.953 316 F CB 1.447 40.380 39.000 -0.113 0.000 1.345 316 F HN 0.469 nan 8.300 nan 0.000 0.468 317 E N 2.652 122.909 120.200 0.094 0.000 2.155 317 E HA 0.446 4.796 4.350 -0.000 0.000 0.264 317 E C -1.152 175.486 176.600 0.064 0.000 0.886 317 E CA -0.717 55.688 56.400 0.009 0.000 0.752 317 E CB 2.273 31.991 29.700 0.030 0.000 1.133 317 E HN 0.560 nan 8.360 nan 0.000 0.414 318 L N 3.305 124.526 121.223 -0.003 0.000 2.439 318 L HA 0.134 4.474 4.340 -0.000 0.000 0.269 318 L C 1.564 178.432 176.870 -0.002 0.000 1.179 318 L CA 0.028 54.873 54.840 0.008 0.000 0.828 318 L CB 0.579 42.597 42.059 -0.067 0.000 1.106 318 L HN 0.524 nan 8.230 nan 0.000 0.467 319 K N 2.245 122.644 120.400 -0.002 0.000 2.057 319 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 319 K C 1.709 178.310 176.600 0.001 0.000 1.050 319 K CA 1.269 57.554 56.287 -0.003 0.000 0.935 319 K CB -0.223 32.272 32.500 -0.009 0.000 0.715 319 K HN 0.922 nan 8.250 nan 0.000 0.439 320 G N 1.042 109.842 108.800 0.001 0.000 2.807 320 G HA2 0.122 4.081 3.960 -0.000 0.000 0.207 320 G HA3 0.122 4.081 3.960 -0.000 0.000 0.207 320 G C 0.685 175.594 174.900 0.014 0.000 1.151 320 G CA 0.438 45.542 45.100 0.008 0.000 0.800 320 G HN 0.491 nan 8.290 nan 0.000 0.523 321 G N 0.123 108.933 108.800 0.016 0.000 2.569 321 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.259 321 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.259 321 G C 1.095 176.038 174.900 0.071 0.000 1.263 321 G CA 0.073 45.197 45.100 0.040 0.000 0.928 321 G HN 0.646 nan 8.290 nan 0.000 0.572 322 I N 1.081 121.724 120.570 0.121 0.000 2.248 322 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 322 I C 2.709 178.924 176.117 0.164 0.000 1.107 322 I CA 2.885 64.319 61.300 0.222 0.000 1.373 322 I CB -0.653 37.441 38.000 0.158 0.000 1.055 322 I HN 0.757 nan 8.210 nan 0.000 0.418 323 G N -0.070 108.781 108.800 0.085 0.000 2.418 323 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 323 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 323 G C 1.739 176.657 174.900 0.030 0.000 1.158 323 G CA 0.702 45.837 45.100 0.059 0.000 0.771 323 G HN 0.567 nan 8.290 nan 0.000 0.545 324 A N 0.926 123.751 122.820 0.007 0.000 1.902 324 A HA 0.151 4.470 4.320 -0.000 0.000 0.217 324 A C 2.707 180.254 177.584 -0.062 0.000 1.181 324 A CA 2.124 54.158 52.037 -0.006 0.000 0.623 324 A CB -1.118 17.875 19.000 -0.011 0.000 0.818 324 A HN 0.524 nan 8.150 nan 0.000 0.443 325 G N -0.569 108.080 108.800 -0.253 0.000 2.459 325 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.217 325 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.217 325 G C 1.759 176.442 174.900 -0.360 0.000 1.183 325 G CA 0.910 45.572 45.100 -0.730 0.000 0.776 325 G HN 0.540 nan 8.290 nan 0.000 0.552 326 R N -0.266 120.174 120.500 -0.100 0.000 2.105 326 R HA -0.012 4.328 4.340 -0.000 0.000 0.239 326 R C 2.718 179.052 176.300 0.056 0.000 1.135 326 R CA 1.172 57.321 56.100 0.081 0.000 0.967 326 R CB -0.240 30.133 30.300 0.121 0.000 0.861 326 R HN 0.267 nan 8.270 nan 0.000 0.442 327 R N -0.279 120.249 120.500 0.047 0.000 2.066 327 R HA -0.126 4.213 4.340 -0.000 0.000 0.232 327 R C 2.083 178.426 176.300 0.072 0.000 1.131 327 R CA 1.454 57.587 56.100 0.055 0.000 0.955 327 R CB -0.298 30.036 30.300 0.058 0.000 0.851 327 R HN 0.120 nan 8.270 nan 0.000 0.432 328 F N 0.843 120.761 119.950 -0.053 0.000 2.069 328 F HA -0.289 4.237 4.527 -0.001 0.000 0.298 328 F C 2.067 177.852 175.800 -0.026 0.000 1.113 328 F CA 1.604 59.582 58.000 -0.036 0.000 1.214 328 F CB -0.123 38.847 39.000 -0.049 0.000 0.978 328 F HN -0.034 nan 8.300 nan 0.000 0.474 329 M N 0.518 120.162 119.600 0.073 0.000 2.080 329 M HA -0.241 4.238 4.480 -0.000 0.000 0.260 329 M C 1.802 178.070 176.300 -0.053 0.000 1.068 329 M CA 1.482 56.786 55.300 0.007 0.000 1.109 329 M CB -1.688 30.985 32.600 0.121 0.000 1.342 329 M HN 0.218 nan 8.290 nan 0.000 0.405 330 N N 0.449 119.137 118.700 -0.020 0.000 2.381 330 N HA -0.016 4.724 4.740 -0.000 0.000 0.182 330 N C 1.561 177.039 175.510 -0.053 0.000 1.025 330 N CA 1.281 54.320 53.050 -0.018 0.000 0.888 330 N CB -0.199 38.293 38.487 0.007 0.000 0.965 330 N HN 0.377 nan 8.380 nan 0.000 0.438 331 A N 0.531 123.286 122.820 -0.107 0.000 2.123 331 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 331 A C 0.976 178.468 177.584 -0.154 0.000 1.152 331 A CA -0.137 51.829 52.037 -0.120 0.000 0.728 331 A CB -0.183 18.739 19.000 -0.129 0.000 0.814 331 A HN 0.154 nan 8.150 nan 0.000 0.464 332 L N 0.492 121.584 121.223 -0.218 0.000 2.540 332 L HA -0.040 4.299 4.340 -0.000 0.000 0.276 332 L C 1.257 178.100 176.870 -0.045 0.000 1.212 332 L CA 0.177 54.917 54.840 -0.167 0.000 0.893 332 L CB 0.502 42.464 42.059 -0.161 0.000 1.138 332 L HN 0.476 nan 8.230 nan 0.000 0.491 333 Q N 2.069 121.865 119.800 -0.007 0.000 2.369 333 Q HA 0.038 4.378 4.340 -0.000 0.000 0.254 333 Q C 1.134 177.157 176.000 0.037 0.000 0.858 333 Q CA -0.015 55.795 55.803 0.012 0.000 0.961 333 Q CB 0.504 29.242 28.738 -0.000 0.000 1.119 333 Q HN 0.638 nan 8.270 nan 0.000 0.538 334 L N -0.660 120.610 121.223 0.079 0.000 2.347 334 L HA 0.312 4.652 4.340 -0.000 0.000 0.196 334 L C 0.045 176.960 176.870 0.075 0.000 1.072 334 L CA 0.797 55.674 54.840 0.061 0.000 0.817 334 L CB 0.147 42.239 42.059 0.056 0.000 1.029 334 L HN -0.075 nan 8.230 nan 0.000 0.478 335 F N 0.728 120.669 119.950 -0.015 0.000 2.563 335 F HA 0.182 4.708 4.527 -0.000 0.000 0.363 335 F C 1.093 176.894 175.800 0.002 0.000 1.123 335 F CA 0.448 58.453 58.000 0.007 0.000 1.307 335 F CB 0.393 39.407 39.000 0.024 0.000 1.115 335 F HN -0.102 nan 8.300 nan 0.000 0.592 336 S N 3.151 118.948 115.700 0.163 0.000 2.525 336 S HA 0.460 4.929 4.470 -0.000 0.000 0.290 336 S C -0.144 174.535 174.600 0.132 0.000 1.152 336 S CA -0.886 57.379 58.200 0.107 0.000 1.072 336 S CB 0.978 64.210 63.200 0.053 0.000 1.027 336 S HN 0.410 nan 8.310 nan 0.000 0.500 337 R N 2.007 122.566 120.500 0.099 0.000 2.272 337 R HA 0.571 4.910 4.340 -0.000 0.000 0.334 337 R C -0.205 176.146 176.300 0.085 0.000 1.117 337 R CA -0.081 56.079 56.100 0.100 0.000 0.966 337 R CB 0.263 30.610 30.300 0.079 0.000 1.049 337 R HN 0.611 nan 8.270 nan 0.000 0.477 338 A N 1.836 124.713 122.820 0.095 0.000 2.601 338 A HA 0.392 4.712 4.320 -0.000 0.000 0.291 338 A C -1.498 176.136 177.584 0.084 0.000 1.075 338 A CA -0.654 51.428 52.037 0.076 0.000 0.671 338 A CB 1.934 20.971 19.000 0.061 0.000 1.277 338 A HN 0.380 nan 8.150 nan 0.000 0.417 339 V N 1.506 121.464 119.914 0.074 0.000 2.257 339 V HA 0.709 4.828 4.120 -0.000 0.000 0.269 339 V C -0.218 175.930 176.094 0.091 0.000 1.040 339 V CA 1.095 63.447 62.300 0.086 0.000 0.813 339 V CB -0.048 31.820 31.823 0.075 0.000 1.065 339 V HN 1.694 nan 8.190 nan 0.000 0.457 340 S N 6.135 121.883 115.700 0.080 0.000 2.655 340 S HA 0.758 5.227 4.470 -0.000 0.000 0.263 340 S C -2.113 172.481 174.600 -0.010 0.000 1.091 340 S CA -0.117 58.111 58.200 0.046 0.000 0.865 340 S CB 1.451 64.663 63.200 0.020 0.000 1.146 340 S HN 1.515 nan 8.310 nan 0.000 0.482 341 L N -0.966 120.191 121.223 -0.110 0.000 2.999 341 L HA 0.809 5.148 4.340 -0.000 0.000 0.274 341 L C 0.550 177.118 176.870 -0.504 0.000 1.044 341 L CA 0.207 54.890 54.840 -0.261 0.000 0.943 341 L CB 0.195 42.083 42.059 -0.286 0.000 1.522 341 L HN 1.789 nan 8.230 nan 0.000 0.400 342 G N 0.287 108.556 108.800 -0.885 0.000 2.143 342 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.249 342 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.249 342 G C -0.223 174.407 174.900 -0.448 0.000 0.981 342 G CA 0.620 44.928 45.100 -1.321 0.000 0.665 342 G HN 0.862 nan 8.290 nan 0.000 0.528 343 D N -0.788 119.465 120.400 -0.244 0.000 2.294 343 D HA 0.697 5.336 4.640 -0.000 0.000 0.250 343 D C 1.464 177.761 176.300 -0.005 0.000 1.058 343 D CA 0.350 54.292 54.000 -0.096 0.000 0.950 343 D CB 1.045 41.798 40.800 -0.078 0.000 1.158 343 D HN 0.286 nan 8.370 nan 0.000 0.453 344 A N 1.175 123.947 122.820 -0.081 0.000 1.972 344 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 344 A C 0.463 177.999 177.584 -0.080 0.000 1.169 344 A CA 1.167 53.140 52.037 -0.107 0.000 0.635 344 A CB -0.418 18.462 19.000 -0.200 0.000 0.810 344 A HN 0.552 nan 8.150 nan 0.000 0.446 345 E N 0.752 120.906 120.200 -0.077 0.000 2.283 345 E HA 0.456 4.805 4.350 -0.000 0.000 0.278 345 E C -0.290 176.229 176.600 -0.135 0.000 1.027 345 E CA -0.177 56.162 56.400 -0.103 0.000 0.843 345 E CB 0.923 30.579 29.700 -0.073 0.000 1.062 345 E HN 0.153 nan 8.360 nan 0.000 0.401 346 S N 2.382 117.920 115.700 -0.270 0.000 2.549 346 S HA 0.277 4.746 4.470 -0.000 0.000 0.283 346 S C -0.119 174.343 174.600 -0.230 0.000 1.320 346 S CA -0.397 57.538 58.200 -0.442 0.000 1.058 346 S CB 0.085 62.538 63.200 -1.246 0.000 0.882 346 S HN 0.293 nan 8.310 nan 0.000 0.498 347 L N 1.876 123.105 121.223 0.010 0.000 2.370 347 L HA 0.885 5.225 4.340 -0.000 0.000 0.266 347 L C -0.218 176.878 176.870 0.377 0.000 1.002 347 L CA -0.881 54.063 54.840 0.174 0.000 0.818 347 L CB 1.929 44.036 42.059 0.080 0.000 1.325 347 L HN 0.683 nan 8.230 nan 0.000 0.418 348 A N 2.264 125.288 122.820 0.340 0.000 2.498 348 A HA 0.821 5.141 4.320 -0.000 0.000 0.298 348 A C -1.421 176.286 177.584 0.204 0.000 1.075 348 A CA -0.487 51.729 52.037 0.298 0.000 0.714 348 A CB 2.222 21.397 19.000 0.291 0.000 1.299 348 A HN 0.738 nan 8.150 nan 0.000 0.407 349 Q N 0.769 120.676 119.800 0.178 0.000 2.377 349 Q HA 0.536 4.876 4.340 -0.000 0.000 0.279 349 Q C -1.551 174.556 176.000 0.178 0.000 1.049 349 Q CA -0.738 55.162 55.803 0.161 0.000 0.825 349 Q CB 1.700 30.517 28.738 0.132 0.000 1.401 349 Q HN 0.858 nan 8.270 nan 0.000 0.404 350 H N 2.632 121.739 119.070 0.061 0.000 2.675 350 H HA 0.243 4.798 4.556 -0.000 0.000 0.258 350 H C -2.207 173.154 175.328 0.054 0.000 1.271 350 H CA -2.194 53.871 56.048 0.029 0.000 1.462 350 H CB 1.558 31.348 29.762 0.046 0.000 1.467 350 H HN 0.518 nan 8.280 nan 0.000 0.501 351 P HA -0.268 nan 4.420 nan 0.000 0.219 351 P C 1.414 178.641 177.300 -0.121 0.000 1.158 351 P CA 2.473 65.568 63.100 -0.008 0.000 0.895 351 P CB 0.178 31.908 31.700 0.050 0.000 0.792 352 A N -0.612 121.962 122.820 -0.410 0.000 1.978 352 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 352 A C 2.114 179.550 177.584 -0.247 0.000 1.170 352 A CA 2.282 54.122 52.037 -0.328 0.000 0.636 352 A CB -1.236 17.541 19.000 -0.372 0.000 0.810 352 A HN 0.385 nan 8.150 nan 0.000 0.448 353 S N -3.020 112.467 115.700 -0.356 0.000 2.578 353 S HA 0.509 4.979 4.470 -0.000 0.000 0.231 353 S C 0.922 175.526 174.600 0.007 0.000 0.994 353 S CA 0.135 58.306 58.200 -0.050 0.000 0.956 353 S CB 0.009 63.303 63.200 0.156 0.000 0.870 353 S HN 0.428 nan 8.310 nan 0.000 0.494 354 M N 1.054 120.642 119.600 -0.019 0.000 2.466 354 M HA 0.197 4.677 4.480 -0.000 0.000 0.207 354 M C 2.255 178.553 176.300 -0.004 0.000 1.784 354 M CA 0.751 56.060 55.300 0.015 0.000 1.843 354 M CB -0.449 32.177 32.600 0.042 0.000 1.138 354 M HN 0.234 nan 8.290 nan 0.000 0.879 355 T N -1.327 113.212 114.554 -0.026 0.000 2.737 355 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 355 T C 1.230 175.795 174.700 -0.225 0.000 1.040 355 T CA 1.488 63.504 62.100 -0.139 0.000 1.142 355 T CB -0.596 68.146 68.868 -0.210 0.000 0.861 355 T HN 0.390 nan 8.240 nan 0.000 0.456 356 H N 0.004 119.099 119.070 0.042 0.000 2.505 356 H HA 0.450 5.005 4.556 -0.000 0.000 0.286 356 H C 2.116 177.563 175.328 0.198 0.000 1.072 356 H CA 0.217 56.373 56.048 0.179 0.000 1.141 356 H CB 0.318 30.067 29.762 -0.022 0.000 1.550 356 H HN 0.407 nan 8.280 nan 0.000 0.547 357 S N 1.262 117.046 115.700 0.140 0.000 2.402 357 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 357 S C 2.356 177.007 174.600 0.085 0.000 1.030 357 S CA 1.784 60.033 58.200 0.081 0.000 1.003 357 S CB 0.017 63.236 63.200 0.033 0.000 0.813 357 S HN 0.629 nan 8.310 nan 0.000 0.477 358 S N -0.721 115.012 115.700 0.055 0.000 2.453 358 S HA 0.068 4.538 4.470 -0.000 0.000 0.231 358 S C 0.674 175.248 174.600 -0.044 0.000 1.005 358 S CA -0.096 58.080 58.200 -0.040 0.000 0.949 358 S CB -0.594 62.518 63.200 -0.147 0.000 0.774 358 S HN 0.554 nan 8.310 nan 0.000 0.510 359 Y N 3.275 123.603 120.300 0.047 0.000 2.258 359 Y HA 0.348 4.898 4.550 -0.001 0.000 0.345 359 Y C 1.583 177.499 175.900 0.027 0.000 1.303 359 Y CA 0.087 58.221 58.100 0.056 0.000 1.537 359 Y CB 0.109 38.634 38.460 0.108 0.000 1.383 359 Y HN 0.174 nan 8.280 nan 0.000 0.606 360 T N -2.310 112.368 114.554 0.207 0.000 2.934 360 T HA 0.267 4.617 4.350 -0.000 0.000 0.283 360 T C -2.172 172.576 174.700 0.079 0.000 1.005 360 T CA -2.121 60.038 62.100 0.099 0.000 1.041 360 T CB 1.553 70.455 68.868 0.056 0.000 1.042 360 T HN 0.270 nan 8.240 nan 0.000 0.505 361 P HA -0.095 nan 4.420 nan 0.000 0.217 361 P C 1.114 178.409 177.300 -0.007 0.000 1.148 361 P CA 1.066 64.175 63.100 0.016 0.000 0.828 361 P CB 0.095 31.802 31.700 0.012 0.000 0.783 362 E N -0.411 119.784 120.200 -0.008 0.000 2.072 362 E HA -0.151 4.198 4.350 -0.000 0.000 0.190 362 E C 1.942 178.507 176.600 -0.058 0.000 0.982 362 E CA 1.068 57.449 56.400 -0.033 0.000 0.803 362 E CB -0.749 28.930 29.700 -0.034 0.000 0.755 362 E HN 0.388 nan 8.360 nan 0.000 0.453 363 E N 0.467 120.648 120.200 -0.031 0.000 2.085 363 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 363 E C 2.163 178.645 176.600 -0.197 0.000 0.994 363 E CA 0.920 57.278 56.400 -0.069 0.000 0.801 363 E CB -0.104 29.709 29.700 0.189 0.000 0.743 363 E HN 0.143 nan 8.360 nan 0.000 0.453 364 R N 0.316 120.744 120.500 -0.121 0.000 2.081 364 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 364 R C 2.414 178.608 176.300 -0.177 0.000 1.131 364 R CA 1.045 57.033 56.100 -0.188 0.000 0.960 364 R CB -0.311 29.907 30.300 -0.136 0.000 0.856 364 R HN 0.115 nan 8.270 nan 0.000 0.436 365 A N 0.612 123.357 122.820 -0.125 0.000 1.908 365 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 365 A C 1.913 179.409 177.584 -0.148 0.000 1.181 365 A CA 1.927 53.899 52.037 -0.110 0.000 0.627 365 A CB -0.810 18.149 19.000 -0.069 0.000 0.818 365 A HN 0.456 nan 8.150 nan 0.000 0.445 366 H N -1.658 117.231 119.070 -0.302 0.000 2.426 366 H HA -0.188 4.368 4.556 -0.001 0.000 0.298 366 H C 1.259 176.336 175.328 -0.418 0.000 1.107 366 H CA 2.118 57.926 56.048 -0.400 0.000 1.298 366 H CB -0.391 29.023 29.762 -0.579 0.000 1.377 366 H HN 0.651 nan 8.280 nan 0.000 0.519 367 Y N -1.096 118.971 120.300 -0.388 0.000 2.466 367 Y HA 0.191 4.740 4.550 -0.000 0.000 0.272 367 Y C 1.723 177.401 175.900 -0.370 0.000 1.169 367 Y CA -0.155 57.657 58.100 -0.481 0.000 1.285 367 Y CB 0.660 38.800 38.460 -0.534 0.000 1.078 367 Y HN 0.446 nan 8.280 nan 0.000 0.523 368 G N 1.463 110.155 108.800 -0.179 0.000 2.137 368 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.237 368 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.237 368 G C -0.197 174.621 174.900 -0.137 0.000 1.002 368 G CA -0.151 44.858 45.100 -0.151 0.000 0.702 368 G HN 0.358 nan 8.290 nan 0.000 0.515 369 I N 1.889 122.364 120.570 -0.158 0.000 2.330 369 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 369 I C 0.944 176.998 176.117 -0.106 0.000 1.025 369 I CA -0.490 60.712 61.300 -0.164 0.000 1.197 369 I CB 1.498 39.322 38.000 -0.294 0.000 1.358 369 I HN 0.194 nan 8.210 nan 0.000 0.467 370 S N 4.451 120.119 115.700 -0.053 0.000 2.572 370 S HA 0.069 4.539 4.470 -0.000 0.000 0.279 370 S C 1.312 175.909 174.600 -0.004 0.000 1.341 370 S CA -0.335 57.854 58.200 -0.017 0.000 1.043 370 S CB 0.834 64.044 63.200 0.016 0.000 0.887 370 S HN 0.537 nan 8.310 nan 0.000 0.516 371 E N 3.197 123.407 120.200 0.017 0.000 2.265 371 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 371 E C 1.580 178.284 176.600 0.173 0.000 0.996 371 E CA 1.093 57.529 56.400 0.059 0.000 0.832 371 E CB -0.541 29.191 29.700 0.053 0.000 0.756 371 E HN 0.800 nan 8.360 nan 0.000 0.491 372 G N 0.584 109.444 108.800 0.099 0.000 3.233 372 G HA2 0.113 4.072 3.960 -0.000 0.000 0.234 372 G HA3 0.113 4.072 3.960 -0.000 0.000 0.234 372 G C 0.307 175.197 174.900 -0.016 0.000 1.137 372 G CA -0.443 44.691 45.100 0.056 0.000 0.763 372 G HN 0.096 nan 8.290 nan 0.000 0.549 373 L N 1.773 123.017 121.223 0.036 0.000 2.462 373 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 373 L C -0.527 176.305 176.870 -0.063 0.000 1.166 373 L CA 0.073 54.889 54.840 -0.040 0.000 0.880 373 L CB 1.094 43.148 42.059 -0.007 0.000 1.142 373 L HN -0.125 nan 8.230 nan 0.000 0.473 374 V N 6.392 126.073 119.914 -0.387 0.000 2.638 374 V HA 0.564 4.683 4.120 -0.000 0.000 0.306 374 V C -0.212 175.662 176.094 -0.367 0.000 1.052 374 V CA -0.776 61.248 62.300 -0.460 0.000 0.885 374 V CB 1.854 33.063 31.823 -1.024 0.000 0.999 374 V HN 0.800 nan 8.190 nan 0.000 0.424 375 R N 4.202 124.654 120.500 -0.079 0.000 2.494 375 R HA 0.745 5.085 4.340 -0.000 0.000 0.305 375 R C -1.719 174.665 176.300 0.140 0.000 0.959 375 R CA -0.655 55.481 56.100 0.059 0.000 0.864 375 R CB 1.386 31.759 30.300 0.121 0.000 1.159 375 R HN 0.690 nan 8.270 nan 0.000 0.446 376 L N 2.662 124.014 121.223 0.215 0.000 2.325 376 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 376 L C -0.050 176.991 176.870 0.285 0.000 1.004 376 L CA -0.675 54.356 54.840 0.319 0.000 0.823 376 L CB 2.011 44.303 42.059 0.388 0.000 1.236 376 L HN 0.550 nan 8.230 nan 0.000 0.415 377 S N 3.217 119.069 115.700 0.252 0.000 2.464 377 S HA 0.350 4.820 4.470 -0.000 0.000 0.313 377 S C -0.160 174.530 174.600 0.150 0.000 1.078 377 S CA -0.619 57.648 58.200 0.111 0.000 1.096 377 S CB 0.267 63.457 63.200 -0.017 0.000 1.032 377 S HN 0.321 nan 8.310 nan 0.000 0.498 378 V N 6.049 126.080 119.914 0.195 0.000 2.485 378 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 378 V C 1.540 177.745 176.094 0.184 0.000 1.022 378 V CA 0.286 62.690 62.300 0.173 0.000 1.067 378 V CB 0.177 32.121 31.823 0.200 0.000 0.967 378 V HN 0.905 nan 8.190 nan 0.000 0.479 379 G N 3.779 112.582 108.800 0.004 0.000 2.504 379 G HA2 0.407 4.366 3.960 -0.000 0.000 0.257 379 G HA3 0.407 4.366 3.960 -0.000 0.000 0.257 379 G C 0.524 175.394 174.900 -0.050 0.000 1.451 379 G CA -0.722 44.404 45.100 0.043 0.000 1.059 379 G HN 0.643 nan 8.290 nan 0.000 0.550 380 L N -0.324 120.802 121.223 -0.161 0.000 2.640 380 L HA 0.238 4.578 4.340 -0.000 0.000 0.230 380 L C 0.555 177.342 176.870 -0.140 0.000 1.123 380 L CA -0.078 54.635 54.840 -0.212 0.000 0.900 380 L CB -0.174 41.724 42.059 -0.269 0.000 1.146 380 L HN 0.350 nan 8.230 nan 0.000 0.484 381 E N 0.572 120.694 120.200 -0.129 0.000 2.428 381 E HA -0.055 4.295 4.350 -0.000 0.000 0.257 381 E C 0.156 176.707 176.600 -0.082 0.000 1.197 381 E CA 0.003 56.339 56.400 -0.105 0.000 0.974 381 E CB 0.306 29.933 29.700 -0.121 0.000 0.976 381 E HN -0.030 nan 8.360 nan 0.000 0.463 382 D N 0.803 121.164 120.400 -0.065 0.000 2.450 382 D HA -0.090 4.550 4.640 -0.000 0.000 0.247 382 D C 0.936 177.207 176.300 -0.048 0.000 1.162 382 D CA -0.044 53.925 54.000 -0.051 0.000 0.879 382 D CB 0.623 41.397 40.800 -0.043 0.000 1.163 382 D HN 0.350 nan 8.370 nan 0.000 0.472 383 I N 4.120 124.664 120.570 -0.043 0.000 2.264 383 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 383 I C 1.446 177.531 176.117 -0.053 0.000 1.111 383 I CA 1.523 62.799 61.300 -0.040 0.000 1.382 383 I CB -0.067 37.912 38.000 -0.036 0.000 1.060 383 I HN 0.383 nan 8.210 nan 0.000 0.418 384 D N 0.537 120.904 120.400 -0.054 0.000 2.178 384 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 384 D C 1.719 177.983 176.300 -0.059 0.000 0.980 384 D CA 1.244 55.205 54.000 -0.065 0.000 0.842 384 D CB -0.273 40.496 40.800 -0.051 0.000 0.948 384 D HN 0.443 nan 8.370 nan 0.000 0.472 385 D N -0.025 120.350 120.400 -0.041 0.000 2.149 385 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 385 D C 2.150 178.450 176.300 0.001 0.000 0.972 385 D CA 0.179 54.164 54.000 -0.026 0.000 0.835 385 D CB -0.046 40.737 40.800 -0.028 0.000 0.966 385 D HN 0.104 nan 8.370 nan 0.000 0.476 386 L N 0.681 121.911 121.223 0.012 0.000 2.056 386 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 386 L C 2.464 179.391 176.870 0.095 0.000 1.078 386 L CA 1.038 55.950 54.840 0.121 0.000 0.749 386 L CB -0.961 41.161 42.059 0.104 0.000 0.901 386 L HN 0.052 nan 8.230 nan 0.000 0.433 387 L N -1.114 120.070 121.223 -0.065 0.000 1.989 387 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 387 L C 2.643 179.381 176.870 -0.221 0.000 1.071 387 L CA 1.390 56.070 54.840 -0.267 0.000 0.749 387 L CB -0.738 41.094 42.059 -0.377 0.000 0.890 387 L HN 0.279 nan 8.230 nan 0.000 0.431 388 A N -0.390 122.356 122.820 -0.124 0.000 1.908 388 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 388 A C 1.972 179.539 177.584 -0.029 0.000 1.181 388 A CA 2.246 54.240 52.037 -0.072 0.000 0.627 388 A CB -0.660 18.313 19.000 -0.045 0.000 0.818 388 A HN 0.448 nan 8.150 nan 0.000 0.445 389 D N -0.535 119.871 120.400 0.009 0.000 2.097 389 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 389 D C 1.928 178.214 176.300 -0.023 0.000 0.989 389 D CA 1.532 55.547 54.000 0.026 0.000 0.827 389 D CB -0.198 40.687 40.800 0.141 0.000 0.966 389 D HN 0.138 nan 8.370 nan 0.000 0.456 390 V N 0.332 120.246 119.914 -0.000 0.000 2.295 390 V HA -0.253 3.866 4.120 -0.000 0.000 0.246 390 V C 2.534 178.722 176.094 0.156 0.000 1.049 390 V CA 2.013 64.338 62.300 0.043 0.000 1.024 390 V CB -0.727 31.145 31.823 0.081 0.000 0.648 390 V HN 0.255 nan 8.190 nan 0.000 0.447 391 Q N 0.395 120.268 119.800 0.122 0.000 2.030 391 Q HA -0.269 4.070 4.340 -0.000 0.000 0.204 391 Q C 2.347 178.422 176.000 0.125 0.000 0.986 391 Q CA 2.445 58.372 55.803 0.208 0.000 0.843 391 Q CB -0.654 28.153 28.738 0.115 0.000 0.904 391 Q HN 0.652 nan 8.270 nan 0.000 0.420 392 Q N -0.372 119.459 119.800 0.050 0.000 2.096 392 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 392 Q C 1.803 177.805 176.000 0.003 0.000 0.982 392 Q CA 2.063 57.878 55.803 0.020 0.000 0.850 392 Q CB -0.454 28.280 28.738 -0.008 0.000 0.901 392 Q HN 0.481 nan 8.270 nan 0.000 0.422 393 A N 0.541 123.328 122.820 -0.055 0.000 2.014 393 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 393 A C 2.061 179.718 177.584 0.122 0.000 1.163 393 A CA 0.819 52.758 52.037 -0.164 0.000 0.652 393 A CB -0.410 18.173 19.000 -0.695 0.000 0.808 393 A HN 0.380 nan 8.150 nan 0.000 0.449 394 L N 0.075 121.458 121.223 0.268 0.000 2.017 394 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 394 L C 2.281 179.250 176.870 0.164 0.000 1.073 394 L CA 2.017 57.042 54.840 0.308 0.000 0.745 394 L CB -0.613 41.570 42.059 0.207 0.000 0.894 394 L HN 0.354 nan 8.230 nan 0.000 0.432 395 K N -1.144 119.321 120.400 0.107 0.000 2.097 395 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 395 K C 2.011 178.647 176.600 0.060 0.000 1.049 395 K CA 1.236 57.563 56.287 0.067 0.000 0.933 395 K CB -0.300 32.230 32.500 0.050 0.000 0.717 395 K HN 0.345 nan 8.250 nan 0.000 0.442 396 A N 1.408 124.264 122.820 0.060 0.000 2.014 396 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 396 A C 2.129 179.753 177.584 0.067 0.000 1.163 396 A CA 1.652 53.715 52.037 0.044 0.000 0.652 396 A CB -0.548 18.460 19.000 0.014 0.000 0.808 396 A HN 0.371 nan 8.150 nan 0.000 0.449 397 S N 0.300 116.072 115.700 0.120 0.000 2.442 397 S HA 0.221 4.690 4.470 -0.000 0.000 0.236 397 S C 1.232 175.874 174.600 0.070 0.000 1.007 397 S CA 0.644 58.921 58.200 0.128 0.000 0.965 397 S CB -0.835 62.483 63.200 0.198 0.000 0.773 397 S HN 0.917 nan 8.310 nan 0.000 0.504 398 A N 0.000 122.854 122.820 0.056 0.000 2.254 398 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 398 A CA 0.000 52.058 52.037 0.035 0.000 0.836 398 A CB 0.000 19.017 19.000 0.028 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486