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 3euw_1_C DATA FIRST_RESID 1 DATA SEQUENCE LTLRIALFGA GRIGHVHAAN IAANPDLELV VIADPFIEGA QRLAEANGAE DATA SEQUENCE AVASPDEVFA RDDIDGIVIG SPTSTHVDLI TRAVERGIPA LCEKPIDLDI DATA SEQUENCE EXVRACKEKI GDGASKVXLG FNRRFDPSFA AINARVANQE IGNLEQLVII DATA SEQUENCE SRDPAPAPKD YIAGSGGIFR DXTIHDLDXA RFFVPNIVEV TATGANVFSQ DATA SEQUENCE EIAEFNDYDQ VIVTLRGSKG ELINIVNSRH CSYGYDQRLE AFGSKGXLAA DATA SEQUENCE DNIRPTTVRK HNAESTEQAD PIFNFFLERY DAAYKAELAT FAQGIRDGQG DATA SEQUENCE FSPNFEDGVI ALELANACLE SAQTGRTVTL NPA 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.868 176.870 -0.003 0.000 1.165 1 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 2 T N 4.015 118.565 114.554 -0.006 0.000 2.696 2 T HA 0.779 5.130 4.350 0.002 0.000 0.291 2 T C -1.169 173.525 174.700 -0.011 0.000 1.095 2 T CA -0.728 61.368 62.100 -0.006 0.000 1.026 2 T CB 2.539 71.404 68.868 -0.005 0.000 1.390 2 T HN 0.486 nan 8.240 nan 0.000 0.513 3 L N 0.818 122.034 121.223 -0.012 0.000 2.543 3 L HA 0.472 4.813 4.340 0.002 0.000 0.265 3 L C -0.618 176.245 176.870 -0.013 0.000 0.945 3 L CA -0.720 54.110 54.840 -0.017 0.000 0.869 3 L CB 2.058 44.099 42.059 -0.029 0.000 1.294 3 L HN 0.452 nan 8.230 nan 0.000 0.405 4 R N 3.829 124.321 120.500 -0.014 0.000 2.490 4 R HA 0.582 4.923 4.340 0.002 0.000 0.280 4 R C -0.768 175.522 176.300 -0.015 0.000 1.077 4 R CA -0.303 55.787 56.100 -0.017 0.000 1.065 4 R CB 0.919 31.207 30.300 -0.019 0.000 1.003 4 R HN 0.324 nan 8.270 nan 0.000 0.470 5 I N 0.610 121.165 120.570 -0.026 0.000 2.828 5 I HA 0.479 4.650 4.170 0.002 0.000 0.302 5 I C -0.471 175.589 176.117 -0.095 0.000 1.101 5 I CA -1.049 60.234 61.300 -0.029 0.000 1.031 5 I CB 1.890 39.893 38.000 0.005 0.000 1.231 5 I HN 0.640 nan 8.210 nan 0.000 0.427 6 A N 4.561 127.285 122.820 -0.160 0.000 2.357 6 A HA 0.688 5.009 4.320 0.002 0.000 0.295 6 A C -1.147 176.163 177.584 -0.457 0.000 1.121 6 A CA -0.452 51.399 52.037 -0.310 0.000 0.742 6 A CB 1.371 20.142 19.000 -0.382 0.000 1.181 6 A HN 0.595 nan 8.150 nan 0.000 0.454 7 L N 2.087 123.077 121.223 -0.388 0.000 2.357 7 L HA 0.827 5.168 4.340 0.002 0.000 0.273 7 L C -1.476 175.143 176.870 -0.418 0.000 1.080 7 L CA -0.303 54.335 54.840 -0.337 0.000 0.803 7 L CB 0.561 42.524 42.059 -0.161 0.000 1.174 7 L HN 0.495 nan 8.230 nan 0.000 0.443 8 F N 3.804 123.719 119.950 -0.059 0.000 2.403 8 F HA 0.747 5.275 4.527 0.002 0.000 0.355 8 F C 0.707 176.504 175.800 -0.004 0.000 1.119 8 F CA -0.215 57.761 58.000 -0.040 0.000 1.007 8 F CB 1.202 40.182 39.000 -0.033 0.000 1.194 8 F HN 0.757 nan 8.300 nan 0.000 0.443 9 G N 1.641 110.551 108.800 0.182 0.000 2.770 9 G HA2 0.390 4.351 3.960 0.002 0.000 0.686 9 G HA3 0.390 4.351 3.960 0.002 0.000 0.686 9 G C -0.495 174.462 174.900 0.094 0.000 1.180 9 G CA -0.423 44.758 45.100 0.135 0.000 0.767 9 G HN 1.146 nan 8.290 nan 0.000 0.646 10 A N 0.789 123.673 122.820 0.106 0.000 2.609 10 A HA 0.788 5.109 4.320 0.002 0.000 0.286 10 A C 1.454 179.168 177.584 0.217 0.000 1.138 10 A CA 1.225 53.322 52.037 0.100 0.000 0.960 10 A CB -0.072 18.968 19.000 0.068 0.000 1.208 10 A HN 2.258 nan 8.150 nan 0.000 0.541 11 G N -0.047 108.853 108.800 0.167 0.000 2.468 11 G HA2 0.244 4.205 3.960 0.002 0.000 0.264 11 G HA3 0.244 4.205 3.960 0.002 0.000 0.264 11 G C 1.022 175.998 174.900 0.127 0.000 1.460 11 G CA 0.331 45.505 45.100 0.123 0.000 1.060 11 G HN 0.368 nan 8.290 nan 0.000 0.543 12 R N -0.715 119.784 120.500 -0.002 0.000 2.103 12 R HA -0.136 4.205 4.340 0.002 0.000 0.234 12 R C 2.455 178.746 176.300 -0.014 0.000 1.132 12 R CA 2.114 58.164 56.100 -0.083 0.000 0.925 12 R CB -1.197 29.048 30.300 -0.091 0.000 0.842 12 R HN 0.422 nan 8.270 nan 0.000 0.430 13 I N 0.673 121.262 120.570 0.032 0.000 2.315 13 I HA -0.137 4.034 4.170 0.002 0.000 0.251 13 I C 1.928 178.066 176.117 0.035 0.000 1.125 13 I CA 2.157 63.456 61.300 -0.000 0.000 1.392 13 I CB -0.945 37.111 38.000 0.094 0.000 1.065 13 I HN 0.383 nan 8.210 nan 0.000 0.424 14 G N -1.132 107.739 108.800 0.118 0.000 2.418 14 G HA2 -0.294 3.667 3.960 0.002 0.000 0.217 14 G HA3 -0.294 3.667 3.960 0.002 0.000 0.217 14 G C 1.466 176.409 174.900 0.070 0.000 1.158 14 G CA 1.159 46.330 45.100 0.119 0.000 0.771 14 G HN 0.498 nan 8.290 nan 0.000 0.545 15 H N 0.032 119.072 119.070 -0.050 0.000 2.319 15 H HA -0.053 4.503 4.556 0.001 0.000 0.299 15 H C 2.804 178.067 175.328 -0.108 0.000 1.092 15 H CA 1.362 57.367 56.048 -0.072 0.000 1.302 15 H CB -0.500 29.209 29.762 -0.089 0.000 1.373 15 H HN 0.180 nan 8.280 nan 0.000 0.497 16 V N 0.649 120.531 119.914 -0.054 0.000 2.252 16 V HA -0.332 3.789 4.120 0.002 0.000 0.249 16 V C 2.352 178.314 176.094 -0.221 0.000 1.056 16 V CA 2.248 64.410 62.300 -0.230 0.000 1.022 16 V CB -0.558 30.962 31.823 -0.505 0.000 0.641 16 V HN 0.602 nan 8.190 nan 0.000 0.445 17 H N 0.027 119.015 119.070 -0.137 0.000 2.353 17 H HA -0.070 4.487 4.556 0.001 0.000 0.300 17 H C 2.392 177.676 175.328 -0.073 0.000 1.090 17 H CA 1.756 57.743 56.048 -0.103 0.000 1.327 17 H CB -0.553 29.147 29.762 -0.103 0.000 1.383 17 H HN 0.467 nan 8.280 nan 0.000 0.508 18 A N 1.356 124.201 122.820 0.043 0.000 1.865 18 A HA -0.183 4.138 4.320 0.002 0.000 0.217 18 A C 2.751 180.324 177.584 -0.020 0.000 1.191 18 A CA 2.297 54.324 52.037 -0.017 0.000 0.623 18 A CB -1.067 17.888 19.000 -0.076 0.000 0.826 18 A HN 0.450 nan 8.150 nan 0.000 0.444 19 A N -0.129 122.675 122.820 -0.027 0.000 1.883 19 A HA -0.231 4.090 4.320 0.002 0.000 0.217 19 A C 1.920 179.500 177.584 -0.006 0.000 1.186 19 A CA 2.153 54.178 52.037 -0.021 0.000 0.624 19 A CB -0.808 18.177 19.000 -0.024 0.000 0.822 19 A HN 0.568 nan 8.150 nan 0.000 0.444 20 N N -0.018 118.683 118.700 0.001 0.000 2.149 20 N HA -0.095 4.646 4.740 0.002 0.000 0.188 20 N C 1.497 177.029 175.510 0.037 0.000 1.019 20 N CA 1.497 54.563 53.050 0.025 0.000 0.857 20 N CB -0.411 38.101 38.487 0.042 0.000 0.997 20 N HN 0.588 nan 8.380 nan 0.000 0.426 21 I N 0.122 120.715 120.570 0.037 0.000 2.252 21 I HA -0.224 3.947 4.170 0.002 0.000 0.245 21 I C 2.167 178.294 176.117 0.015 0.000 1.102 21 I CA 0.979 62.298 61.300 0.032 0.000 1.385 21 I CB -0.306 37.706 38.000 0.020 0.000 1.064 21 I HN 0.117 nan 8.210 nan 0.000 0.414 22 A N 0.763 123.585 122.820 0.003 0.000 1.898 22 A HA -0.127 4.194 4.320 0.002 0.000 0.216 22 A C 2.553 180.139 177.584 0.004 0.000 1.181 22 A CA 1.720 53.755 52.037 -0.003 0.000 0.620 22 A CB -0.791 18.201 19.000 -0.013 0.000 0.819 22 A HN 0.420 nan 8.150 nan 0.000 0.442 23 A N 0.180 123.005 122.820 0.008 0.000 1.883 23 A HA -0.149 4.172 4.320 0.002 0.000 0.217 23 A C 1.413 179.008 177.584 0.018 0.000 1.186 23 A CA 1.194 53.239 52.037 0.012 0.000 0.624 23 A CB -0.643 18.366 19.000 0.016 0.000 0.822 23 A HN 0.517 nan 8.150 nan 0.000 0.444 24 N N 0.839 119.554 118.700 0.024 0.000 2.438 24 N HA 0.043 4.784 4.740 0.002 0.000 0.267 24 N C -1.647 173.875 175.510 0.020 0.000 1.222 24 N CA -1.293 51.774 53.050 0.028 0.000 0.930 24 N CB 1.145 39.655 38.487 0.038 0.000 1.083 24 N HN 0.178 nan 8.380 nan 0.000 0.476 25 P HA -0.082 nan 4.420 nan 0.000 0.222 25 P C -0.223 177.083 177.300 0.010 0.000 1.147 25 P CA 1.099 64.206 63.100 0.012 0.000 0.790 25 P CB 0.362 32.069 31.700 0.012 0.000 0.780 26 D N -0.062 120.346 120.400 0.014 0.000 2.325 26 D HA 0.203 4.844 4.640 0.002 0.000 0.234 26 D C 0.828 177.133 176.300 0.009 0.000 1.122 26 D CA 0.390 54.396 54.000 0.010 0.000 0.850 26 D CB 0.303 41.110 40.800 0.012 0.000 0.921 26 D HN 0.301 nan 8.370 nan 0.000 0.513 27 L N 0.049 121.279 121.223 0.011 0.000 2.491 27 L HA 0.464 4.805 4.340 0.002 0.000 0.254 27 L C -0.947 175.925 176.870 0.003 0.000 1.048 27 L CA -1.077 53.770 54.840 0.010 0.000 0.855 27 L CB 2.419 44.493 42.059 0.026 0.000 1.466 27 L HN -0.143 nan 8.230 nan 0.000 0.409 28 E N 0.940 121.138 120.200 -0.003 0.000 2.522 28 E HA 0.333 4.684 4.350 0.002 0.000 0.315 28 E C -1.672 174.912 176.600 -0.025 0.000 0.917 28 E CA -0.870 55.522 56.400 -0.013 0.000 0.796 28 E CB 1.908 31.599 29.700 -0.014 0.000 1.323 28 E HN 0.345 nan 8.360 nan 0.000 0.397 29 L N 3.560 124.762 121.223 -0.034 0.000 2.456 29 L HA 0.204 4.545 4.340 0.002 0.000 0.272 29 L C 0.565 177.399 176.870 -0.060 0.000 1.189 29 L CA 0.654 55.461 54.840 -0.055 0.000 0.846 29 L CB 1.631 43.653 42.059 -0.062 0.000 1.111 29 L HN 0.728 nan 8.230 nan 0.000 0.475 30 V N 2.663 122.530 119.914 -0.078 0.000 3.473 30 V HA 0.474 4.595 4.120 0.002 0.000 0.253 30 V C 0.215 176.257 176.094 -0.086 0.000 1.340 30 V CA 0.587 62.843 62.300 -0.072 0.000 1.103 30 V CB 0.440 32.224 31.823 -0.065 0.000 0.881 30 V HN 0.582 nan 8.190 nan 0.000 0.451 31 V N 0.189 120.032 119.914 -0.118 0.000 3.167 31 V HA 0.678 4.799 4.120 0.002 0.000 0.293 31 V C -2.219 173.781 176.094 -0.157 0.000 1.379 31 V CA -0.504 61.722 62.300 -0.123 0.000 1.019 31 V CB 2.462 34.212 31.823 -0.122 0.000 1.115 31 V HN 0.296 nan 8.190 nan 0.000 0.442 32 I N 4.105 124.606 120.570 -0.114 0.000 2.466 32 I HA 0.812 4.983 4.170 0.002 0.000 0.289 32 I C 0.155 176.253 176.117 -0.030 0.000 1.026 32 I CA -0.203 61.041 61.300 -0.093 0.000 1.078 32 I CB 1.864 39.821 38.000 -0.071 0.000 1.249 32 I HN 0.796 nan 8.210 nan 0.000 0.429 33 A N 4.799 127.641 122.820 0.036 0.000 2.271 33 A HA 0.791 5.112 4.320 0.002 0.000 0.317 33 A C -0.866 176.798 177.584 0.134 0.000 1.245 33 A CA -0.227 51.885 52.037 0.124 0.000 0.857 33 A CB 0.553 19.730 19.000 0.294 0.000 1.175 33 A HN 0.675 nan 8.150 nan 0.000 0.512 34 D N 3.390 123.847 120.400 0.094 0.000 2.878 34 D HA 0.251 4.891 4.640 0.002 0.000 0.211 34 D C -2.352 174.009 176.300 0.102 0.000 1.271 34 D CA -0.888 53.176 54.000 0.107 0.000 0.845 34 D CB 2.485 43.359 40.800 0.124 0.000 1.679 34 D HN 0.218 nan 8.370 nan 0.000 0.536 35 P HA -0.078 nan 4.420 nan 0.000 0.223 35 P C 0.694 178.097 177.300 0.172 0.000 1.144 35 P CA 0.436 63.602 63.100 0.110 0.000 0.783 35 P CB 0.086 31.844 31.700 0.096 0.000 0.771 36 F N 0.881 120.841 119.950 0.017 0.000 2.753 36 F HA 0.259 4.787 4.527 0.001 0.000 0.314 36 F C 1.489 177.297 175.800 0.014 0.000 1.215 36 F CA -1.330 56.678 58.000 0.015 0.000 1.243 36 F CB -0.678 38.333 39.000 0.017 0.000 1.400 36 F HN -0.328 nan 8.300 nan 0.000 0.548 37 I N 1.048 121.579 120.570 -0.064 0.000 2.300 37 I HA -0.308 3.863 4.170 0.002 0.000 0.252 37 I C 1.926 177.944 176.117 -0.165 0.000 1.119 37 I CA 1.785 63.034 61.300 -0.085 0.000 1.384 37 I CB -0.179 37.779 38.000 -0.069 0.000 1.062 37 I HN 0.345 nan 8.210 nan 0.000 0.426 38 E N 0.482 120.472 120.200 -0.349 0.000 2.070 38 E HA -0.186 4.165 4.350 0.002 0.000 0.197 38 E C 2.253 178.738 176.600 -0.193 0.000 1.004 38 E CA 1.678 57.880 56.400 -0.330 0.000 0.805 38 E CB -0.991 28.389 29.700 -0.534 0.000 0.744 38 E HN 0.631 nan 8.360 nan 0.000 0.451 39 G N -0.102 108.610 108.800 -0.146 0.000 2.421 39 G HA2 -0.129 3.832 3.960 0.002 0.000 0.217 39 G HA3 -0.129 3.832 3.960 0.002 0.000 0.217 39 G C 1.630 176.552 174.900 0.036 0.000 1.143 39 G CA 0.702 45.840 45.100 0.063 0.000 0.784 39 G HN 0.387 nan 8.290 nan 0.000 0.541 40 A N 0.724 123.553 122.820 0.016 0.000 1.933 40 A HA -0.099 4.222 4.320 0.002 0.000 0.218 40 A C 2.331 179.889 177.584 -0.042 0.000 1.175 40 A CA 1.931 53.964 52.037 -0.007 0.000 0.628 40 A CB -0.370 18.632 19.000 0.003 0.000 0.814 40 A HN 0.464 nan 8.150 nan 0.000 0.444 41 Q N -1.181 118.590 119.800 -0.049 0.000 2.046 41 Q HA -0.171 4.170 4.340 0.002 0.000 0.200 41 Q C 2.344 178.314 176.000 -0.050 0.000 0.975 41 Q CA 1.480 57.252 55.803 -0.053 0.000 0.836 41 Q CB -0.217 28.486 28.738 -0.059 0.000 0.896 41 Q HN 0.564 nan 8.270 nan 0.000 0.428 42 R N 1.235 121.710 120.500 -0.041 0.000 2.097 42 R HA -0.196 4.145 4.340 0.002 0.000 0.236 42 R C 2.062 178.335 176.300 -0.046 0.000 1.135 42 R CA 1.497 57.580 56.100 -0.028 0.000 0.934 42 R CB -0.947 29.355 30.300 0.003 0.000 0.846 42 R HN 0.291 nan 8.270 nan 0.000 0.431 43 L N 0.328 121.505 121.223 -0.078 0.000 1.970 43 L HA -0.064 4.277 4.340 0.002 0.000 0.212 43 L C 2.210 178.988 176.870 -0.153 0.000 1.071 43 L CA 2.579 57.305 54.840 -0.191 0.000 0.751 43 L CB -1.259 40.569 42.059 -0.384 0.000 0.889 43 L HN 0.314 nan 8.230 nan 0.000 0.432 44 A N -0.787 121.961 122.820 -0.120 0.000 1.892 44 A HA -0.333 3.988 4.320 0.002 0.000 0.218 44 A C 2.331 179.871 177.584 -0.073 0.000 1.188 44 A CA 2.063 54.043 52.037 -0.095 0.000 0.631 44 A CB -1.000 17.954 19.000 -0.078 0.000 0.822 44 A HN 0.669 nan 8.150 nan 0.000 0.447 45 E N -0.524 119.640 120.200 -0.061 0.000 2.331 45 E HA -0.095 4.256 4.350 0.002 0.000 0.199 45 E C 1.529 178.103 176.600 -0.043 0.000 1.008 45 E CA 0.734 57.106 56.400 -0.046 0.000 0.843 45 E CB -0.179 29.498 29.700 -0.039 0.000 0.761 45 E HN 0.589 nan 8.360 nan 0.000 0.507 46 A N -0.043 122.745 122.820 -0.053 0.000 2.345 46 A HA 0.114 4.435 4.320 0.002 0.000 0.225 46 A C 1.142 178.697 177.584 -0.048 0.000 1.243 46 A CA -0.115 51.895 52.037 -0.045 0.000 0.875 46 A CB 0.217 19.191 19.000 -0.043 0.000 0.929 46 A HN 0.166 nan 8.150 nan 0.000 0.502 47 N N -1.274 117.393 118.700 -0.055 0.000 2.509 47 N HA 0.175 4.916 4.740 0.002 0.000 0.254 47 N C 0.816 176.302 175.510 -0.041 0.000 1.064 47 N CA 1.058 54.078 53.050 -0.050 0.000 0.865 47 N CB 0.940 39.389 38.487 -0.065 0.000 1.659 47 N HN 0.559 nan 8.380 nan 0.000 0.495 48 G N 0.908 109.681 108.800 -0.045 0.000 2.330 48 G HA2 0.251 4.212 3.960 0.002 0.000 0.125 48 G HA3 0.251 4.212 3.960 0.002 0.000 0.125 48 G C -0.620 174.254 174.900 -0.042 0.000 1.060 48 G CA 0.003 45.080 45.100 -0.038 0.000 0.743 48 G HN 0.573 nan 8.290 nan 0.000 0.480 49 A N -0.513 122.277 122.820 -0.051 0.000 2.527 49 A HA 0.928 5.249 4.320 0.002 0.000 0.293 49 A C 0.022 177.572 177.584 -0.055 0.000 1.117 49 A CA -0.590 51.413 52.037 -0.057 0.000 0.723 49 A CB 1.435 20.392 19.000 -0.071 0.000 1.313 49 A HN 0.291 nan 8.150 nan 0.000 0.411 50 E N -0.505 119.662 120.200 -0.055 0.000 2.622 50 E HA 0.593 4.944 4.350 0.002 0.000 0.255 50 E C -0.169 176.398 176.600 -0.054 0.000 1.313 50 E CA -0.219 56.151 56.400 -0.049 0.000 1.011 50 E CB 1.101 30.775 29.700 -0.043 0.000 1.173 50 E HN 0.863 nan 8.360 nan 0.000 0.601 51 A N 0.525 123.318 122.820 -0.045 0.000 2.427 51 A HA 0.548 4.869 4.320 0.002 0.000 0.298 51 A C -0.776 176.790 177.584 -0.030 0.000 1.036 51 A CA -0.656 51.356 52.037 -0.041 0.000 0.701 51 A CB 0.961 19.935 19.000 -0.042 0.000 1.250 51 A HN 0.352 nan 8.150 nan 0.000 0.412 52 V N -1.042 118.860 119.914 -0.020 0.000 3.164 52 V HA 0.974 5.095 4.120 0.002 0.000 0.313 52 V C 0.644 176.745 176.094 0.010 0.000 1.188 52 V CA 0.051 62.347 62.300 -0.006 0.000 1.058 52 V CB 1.271 33.092 31.823 -0.003 0.000 1.110 52 V HN 1.569 nan 8.190 nan 0.000 0.453 53 A N 0.826 123.657 122.820 0.018 0.000 1.944 53 A HA 0.531 4.852 4.320 0.002 0.000 0.209 53 A C 1.352 178.961 177.584 0.043 0.000 1.328 53 A CA 0.926 52.981 52.037 0.029 0.000 0.693 53 A CB -0.633 18.379 19.000 0.020 0.000 0.994 53 A HN 1.531 nan 8.150 nan 0.000 0.485 54 S N -0.895 114.828 115.700 0.037 0.000 2.718 54 S HA 0.500 4.971 4.470 0.002 0.000 0.300 54 S C -1.898 172.721 174.600 0.032 0.000 1.117 54 S CA -0.938 57.283 58.200 0.035 0.000 1.002 54 S CB 1.475 64.698 63.200 0.037 0.000 1.092 54 S HN 0.160 nan 8.310 nan 0.000 0.542 55 P HA -0.068 nan 4.420 nan 0.000 0.221 55 P C 0.513 177.794 177.300 -0.033 0.000 1.150 55 P CA 1.004 64.041 63.100 -0.105 0.000 0.800 55 P CB -0.100 31.504 31.700 -0.160 0.000 0.787 56 D N 1.103 121.596 120.400 0.155 0.000 2.106 56 D HA -0.198 4.443 4.640 0.002 0.000 0.191 56 D C 1.877 178.267 176.300 0.149 0.000 0.997 56 D CA 1.326 55.464 54.000 0.230 0.000 0.834 56 D CB -0.365 40.519 40.800 0.140 0.000 0.956 56 D HN 0.383 nan 8.370 nan 0.000 0.448 57 E N 0.385 120.626 120.200 0.068 0.000 2.085 57 E HA -0.126 4.225 4.350 0.002 0.000 0.194 57 E C 2.353 178.959 176.600 0.010 0.000 0.994 57 E CA 0.664 57.087 56.400 0.039 0.000 0.801 57 E CB 0.070 29.782 29.700 0.020 0.000 0.743 57 E HN 0.127 nan 8.360 nan 0.000 0.453 58 V N 0.493 120.372 119.914 -0.057 0.000 2.626 58 V HA -0.177 3.944 4.120 0.002 0.000 0.252 58 V C 1.471 177.491 176.094 -0.122 0.000 1.067 58 V CA 1.258 63.473 62.300 -0.141 0.000 1.081 58 V CB -0.412 31.294 31.823 -0.195 0.000 0.686 58 V HN 0.181 nan 8.190 nan 0.000 0.468 59 F N 0.400 120.417 119.950 0.112 0.000 2.797 59 F HA 0.384 4.911 4.527 0.001 0.000 0.302 59 F C 1.943 177.774 175.800 0.052 0.000 1.130 59 F CA 0.146 58.196 58.000 0.084 0.000 1.387 59 F CB -0.562 38.484 39.000 0.076 0.000 1.107 59 F HN 0.106 nan 8.300 nan 0.000 0.577 60 A N -0.002 122.924 122.820 0.178 0.000 2.415 60 A HA 0.271 4.592 4.320 0.002 0.000 0.248 60 A C 0.964 178.595 177.584 0.078 0.000 1.299 60 A CA -0.257 51.847 52.037 0.112 0.000 0.899 60 A CB -0.318 18.729 19.000 0.078 0.000 0.997 60 A HN 0.127 nan 8.150 nan 0.000 0.506 61 R N -0.131 120.421 120.500 0.086 0.000 2.787 61 R HA 0.472 4.813 4.340 0.002 0.000 0.271 61 R C -0.755 175.585 176.300 0.067 0.000 0.993 61 R CA -0.149 55.983 56.100 0.053 0.000 0.993 61 R CB 0.885 31.198 30.300 0.022 0.000 1.155 61 R HN 0.318 nan 8.270 nan 0.000 0.486 62 D N -1.659 118.767 120.400 0.044 0.000 2.527 62 D HA -0.040 4.601 4.640 0.002 0.000 0.224 62 D C -0.387 175.931 176.300 0.030 0.000 1.217 62 D CA -0.289 53.737 54.000 0.043 0.000 0.819 62 D CB 0.378 41.198 40.800 0.034 0.000 1.061 62 D HN 0.488 nan 8.370 nan 0.000 0.515 63 D N 1.477 121.890 120.400 0.020 0.000 3.018 63 D HA 0.152 4.793 4.640 0.002 0.000 0.331 63 D C -0.398 175.903 176.300 0.002 0.000 1.334 63 D CA -0.489 53.516 54.000 0.008 0.000 0.900 63 D CB 0.215 41.014 40.800 -0.001 0.000 1.059 63 D HN 0.093 nan 8.370 nan 0.000 0.498 64 I N 1.701 122.281 120.570 0.017 0.000 2.503 64 I HA 0.160 4.331 4.170 0.002 0.000 0.282 64 I C -0.245 175.891 176.117 0.031 0.000 1.059 64 I CA -0.426 60.882 61.300 0.013 0.000 1.081 64 I CB 1.801 39.812 38.000 0.018 0.000 1.210 64 I HN 0.021 nan 8.210 nan 0.000 0.450 65 D N 3.734 124.145 120.400 0.018 0.000 2.469 65 D HA 0.265 4.906 4.640 0.002 0.000 0.215 65 D C 0.741 177.051 176.300 0.018 0.000 1.154 65 D CA 0.108 54.120 54.000 0.019 0.000 0.832 65 D CB 2.220 43.020 40.800 0.001 0.000 1.008 65 D HN 0.581 nan 8.370 nan 0.000 0.506 66 G N 0.849 109.671 108.800 0.036 0.000 2.740 66 G HA2 0.573 4.534 3.960 0.002 0.000 0.296 66 G HA3 0.573 4.534 3.960 0.002 0.000 0.296 66 G C -1.088 173.883 174.900 0.119 0.000 1.439 66 G CA -0.573 44.578 45.100 0.084 0.000 1.066 66 G HN 0.031 nan 8.290 nan 0.000 0.527 67 I N 1.035 121.742 120.570 0.229 0.000 2.646 67 I HA 0.645 4.816 4.170 0.002 0.000 0.299 67 I C -0.671 175.459 176.117 0.023 0.000 1.036 67 I CA -1.327 60.038 61.300 0.108 0.000 1.074 67 I CB 2.679 40.789 38.000 0.184 0.000 1.258 67 I HN 0.163 nan 8.210 nan 0.000 0.430 68 V N 6.160 126.007 119.914 -0.113 0.000 2.612 68 V HA 0.388 4.509 4.120 0.002 0.000 0.301 68 V C -0.367 175.667 176.094 -0.099 0.000 1.059 68 V CA -0.352 61.795 62.300 -0.255 0.000 0.886 68 V CB 2.146 33.743 31.823 -0.377 0.000 1.007 68 V HN 0.484 nan 8.190 nan 0.000 0.426 69 I N 4.067 124.592 120.570 -0.074 0.000 2.313 69 I HA 0.354 4.525 4.170 0.002 0.000 0.286 69 I C 1.360 177.488 176.117 0.019 0.000 1.091 69 I CA 0.059 61.410 61.300 0.085 0.000 1.216 69 I CB 1.129 39.158 38.000 0.049 0.000 1.434 69 I HN 0.771 nan 8.210 nan 0.000 0.487 70 G N 3.561 112.411 108.800 0.083 0.000 3.088 70 G HA2 -0.012 3.949 3.960 0.002 0.000 0.217 70 G HA3 -0.012 3.949 3.960 0.002 0.000 0.217 70 G C 0.733 175.741 174.900 0.180 0.000 1.159 70 G CA -0.086 45.091 45.100 0.128 0.000 0.760 70 G HN 0.589 nan 8.290 nan 0.000 0.550 71 S N 0.772 116.597 115.700 0.208 0.000 2.589 71 S HA 0.386 4.857 4.470 0.002 0.000 0.265 71 S C -2.433 172.268 174.600 0.168 0.000 1.342 71 S CA -1.152 57.151 58.200 0.171 0.000 1.005 71 S CB 1.222 64.504 63.200 0.137 0.000 0.909 71 S HN -0.044 nan 8.310 nan 0.000 0.555 72 P HA 0.081 nan 4.420 nan 0.000 0.271 72 P C 0.997 178.013 177.300 -0.473 0.000 1.233 72 P CA -0.052 62.999 63.100 -0.082 0.000 0.795 72 P CB 0.020 31.684 31.700 -0.060 0.000 0.936 73 T N -0.187 114.015 114.554 -0.586 0.000 2.652 73 T HA -0.203 4.148 4.350 0.002 0.000 0.267 73 T C 1.848 176.180 174.700 -0.614 0.000 1.039 73 T CA 2.229 63.749 62.100 -0.966 0.000 1.153 73 T CB -1.149 67.520 68.868 -0.333 0.000 0.863 73 T HN 0.634 nan 8.240 nan 0.000 0.428 74 S N 1.927 117.446 115.700 -0.300 0.000 2.428 74 S HA -0.214 4.256 4.470 0.002 0.000 0.240 74 S C 2.005 176.528 174.600 -0.130 0.000 1.036 74 S CA 1.896 59.998 58.200 -0.163 0.000 1.009 74 S CB -1.169 61.967 63.200 -0.106 0.000 0.803 74 S HN 0.752 nan 8.310 nan 0.000 0.486 75 T N -2.363 112.093 114.554 -0.163 0.000 3.069 75 T HA 0.288 4.639 4.350 0.002 0.000 0.252 75 T C 1.205 175.920 174.700 0.026 0.000 1.053 75 T CA 0.062 62.118 62.100 -0.074 0.000 0.964 75 T CB -0.602 68.218 68.868 -0.081 0.000 1.005 75 T HN 0.666 nan 8.240 nan 0.000 0.532 76 H N 0.816 119.872 119.070 -0.022 0.000 2.256 76 H HA -0.010 4.547 4.556 0.002 0.000 0.299 76 H C 2.342 177.686 175.328 0.028 0.000 1.071 76 H CA 1.199 57.247 56.048 -0.001 0.000 1.280 76 H CB -0.104 29.659 29.762 0.002 0.000 1.370 76 H HN 0.159 nan 8.280 nan 0.000 0.490 77 V N 1.080 121.100 119.914 0.176 0.000 2.380 77 V HA -0.285 3.836 4.120 0.002 0.000 0.251 77 V C 1.962 178.106 176.094 0.084 0.000 1.063 77 V CA 2.156 64.537 62.300 0.134 0.000 1.055 77 V CB -0.487 31.397 31.823 0.101 0.000 0.657 77 V HN 0.467 nan 8.190 nan 0.000 0.455 78 D N 0.157 120.588 120.400 0.052 0.000 2.077 78 D HA -0.168 4.473 4.640 0.002 0.000 0.193 78 D C 2.030 178.348 176.300 0.030 0.000 0.989 78 D CA 1.684 55.697 54.000 0.023 0.000 0.831 78 D CB -0.206 40.593 40.800 -0.002 0.000 0.979 78 D HN 0.362 nan 8.370 nan 0.000 0.449 79 L N 0.183 121.415 121.223 0.014 0.000 2.083 79 L HA -0.117 4.224 4.340 0.002 0.000 0.209 79 L C 2.631 179.573 176.870 0.120 0.000 1.083 79 L CA 0.640 55.499 54.840 0.032 0.000 0.752 79 L CB -0.487 41.464 42.059 -0.181 0.000 0.899 79 L HN 0.218 nan 8.230 nan 0.000 0.433 80 I N -0.445 120.186 120.570 0.102 0.000 2.163 80 I HA -0.282 3.889 4.170 0.002 0.000 0.243 80 I C 2.544 178.699 176.117 0.065 0.000 1.085 80 I CA 1.641 63.006 61.300 0.107 0.000 1.347 80 I CB -0.716 37.361 38.000 0.127 0.000 1.044 80 I HN 0.280 nan 8.210 nan 0.000 0.408 81 T N 0.693 115.267 114.554 0.033 0.000 2.614 81 T HA -0.167 4.184 4.350 0.002 0.000 0.263 81 T C 1.789 176.469 174.700 -0.034 0.000 1.055 81 T CA 1.224 63.316 62.100 -0.013 0.000 1.162 81 T CB -0.384 68.472 68.868 -0.020 0.000 0.863 81 T HN 0.299 nan 8.240 nan 0.000 0.414 82 R N 1.120 121.587 120.500 -0.055 0.000 2.397 82 R HA 0.124 4.464 4.340 0.002 0.000 0.213 82 R C 1.902 178.111 176.300 -0.150 0.000 1.102 82 R CA 0.645 56.613 56.100 -0.221 0.000 1.040 82 R CB -0.224 29.871 30.300 -0.342 0.000 0.844 82 R HN 0.377 nan 8.270 nan 0.000 0.478 83 A N -0.426 122.432 122.820 0.064 0.000 2.074 83 A HA 0.106 4.427 4.320 0.002 0.000 0.200 83 A C 1.868 179.511 177.584 0.099 0.000 1.335 83 A CA -0.182 51.961 52.037 0.176 0.000 0.922 83 A CB 0.447 19.613 19.000 0.277 0.000 0.972 83 A HN 0.088 nan 8.150 nan 0.000 0.475 84 V N 0.941 120.885 119.914 0.050 0.000 2.809 84 V HA -0.134 3.987 4.120 0.002 0.000 0.256 84 V C 2.274 178.369 176.094 0.001 0.000 1.080 84 V CA 1.696 64.012 62.300 0.026 0.000 1.102 84 V CB -0.568 31.249 31.823 -0.011 0.000 0.705 84 V HN 0.459 nan 8.190 nan 0.000 0.475 85 E N 1.071 121.257 120.200 -0.024 0.000 2.038 85 E HA -0.201 4.149 4.350 0.002 0.000 0.195 85 E C 2.214 178.800 176.600 -0.023 0.000 1.000 85 E CA 1.257 57.631 56.400 -0.045 0.000 0.803 85 E CB -0.267 29.376 29.700 -0.094 0.000 0.750 85 E HN 0.589 nan 8.360 nan 0.000 0.448 86 R N -0.081 120.417 120.500 -0.004 0.000 2.313 86 R HA 0.106 4.447 4.340 0.002 0.000 0.199 86 R C 0.971 177.293 176.300 0.036 0.000 0.958 86 R CA 0.503 56.616 56.100 0.022 0.000 1.047 86 R CB 0.019 30.353 30.300 0.057 0.000 0.955 86 R HN 0.187 nan 8.270 nan 0.000 0.481 87 G N 2.269 111.090 108.800 0.035 0.000 2.338 87 G HA2 -0.268 3.693 3.960 0.002 0.000 0.296 87 G HA3 -0.268 3.693 3.960 0.002 0.000 0.296 87 G C -0.051 174.884 174.900 0.060 0.000 1.040 87 G CA 0.081 45.205 45.100 0.039 0.000 1.004 87 G HN 0.298 nan 8.290 nan 0.000 0.509 88 I N 0.204 120.829 120.570 0.092 0.000 2.354 88 I HA 0.298 4.469 4.170 0.002 0.000 0.292 88 I C -1.985 174.226 176.117 0.157 0.000 0.989 88 I CA -2.677 58.689 61.300 0.109 0.000 1.188 88 I CB 1.925 40.001 38.000 0.126 0.000 1.342 88 I HN -0.135 nan 8.210 nan 0.000 0.457 89 P HA 0.081 nan 4.420 nan 0.000 0.262 89 P C -0.821 176.700 177.300 0.369 0.000 1.182 89 P CA 0.211 63.484 63.100 0.289 0.000 0.761 89 P CB 0.608 32.425 31.700 0.196 0.000 0.795 90 A N 3.349 126.435 122.820 0.443 0.000 2.469 90 A HA 0.765 5.086 4.320 0.002 0.000 0.299 90 A C -1.686 175.942 177.584 0.074 0.000 1.098 90 A CA -0.567 51.678 52.037 0.347 0.000 0.737 90 A CB 1.360 20.486 19.000 0.210 0.000 1.312 90 A HN 0.488 nan 8.150 nan 0.000 0.414 91 L N 1.580 122.579 121.223 -0.373 0.000 2.415 91 L HA 0.599 4.940 4.340 0.002 0.000 0.268 91 L C -0.484 176.120 176.870 -0.443 0.000 0.984 91 L CA -0.411 53.992 54.840 -0.728 0.000 0.853 91 L CB 0.642 41.690 42.059 -1.685 0.000 1.215 91 L HN 0.920 nan 8.230 nan 0.000 0.419 92 C N 3.437 122.559 119.300 -0.296 0.000 2.345 92 C HA 0.602 5.063 4.460 0.002 0.000 0.369 92 C C 1.168 175.956 174.990 -0.338 0.000 1.273 92 C CA -0.274 58.569 59.018 -0.292 0.000 2.310 92 C CB 1.004 28.587 27.740 -0.260 0.000 2.219 92 C HN 0.960 nan 8.230 nan 0.000 0.587 93 E N 1.033 120.996 120.200 -0.395 0.000 3.400 93 E HA 0.264 4.615 4.350 0.002 0.000 0.416 93 E C -0.087 176.306 176.600 -0.345 0.000 0.439 93 E CA -0.195 56.050 56.400 -0.259 0.000 2.569 93 E CB -0.085 29.565 29.700 -0.084 0.000 2.190 93 E HN 0.531 nan 8.360 nan 0.000 0.497 94 K N 1.347 121.626 120.400 -0.203 0.000 2.397 94 K HA 0.075 4.396 4.320 0.002 0.000 0.265 94 K C -2.265 174.210 176.600 -0.207 0.000 0.982 94 K CA -1.066 55.075 56.287 -0.243 0.000 0.931 94 K CB -0.776 31.689 32.500 -0.059 0.000 0.943 94 K HN 0.194 nan 8.250 nan 0.000 0.501 95 P HA -0.219 nan 4.420 nan 0.000 0.265 95 P C 0.527 177.843 177.300 0.026 0.000 1.111 95 P CA 0.535 63.581 63.100 -0.089 0.000 0.748 95 P CB 0.140 31.822 31.700 -0.030 0.000 0.697 96 I N 1.228 121.779 120.570 -0.032 0.000 2.194 96 I HA -0.185 3.985 4.170 0.002 0.000 0.246 96 I C 1.123 177.323 176.117 0.139 0.000 1.093 96 I CA 2.048 63.375 61.300 0.045 0.000 1.355 96 I CB -0.446 37.526 38.000 -0.048 0.000 1.046 96 I HN 0.463 nan 8.210 nan 0.000 0.413 97 D N -2.958 117.481 120.400 0.065 0.000 2.720 97 D HA 0.263 4.904 4.640 0.002 0.000 0.239 97 D C 0.151 176.456 176.300 0.009 0.000 1.218 97 D CA -0.538 53.486 54.000 0.039 0.000 0.748 97 D CB 0.664 41.487 40.800 0.038 0.000 1.387 97 D HN -0.135 nan 8.370 nan 0.000 0.438 98 L N 0.165 121.381 121.223 -0.011 0.000 2.313 98 L HA 0.133 4.474 4.340 0.002 0.000 0.214 98 L C 0.743 177.608 176.870 -0.008 0.000 1.119 98 L CA 0.662 55.493 54.840 -0.016 0.000 0.809 98 L CB 0.001 42.037 42.059 -0.038 0.000 0.933 98 L HN 0.436 nan 8.230 nan 0.000 0.449 99 D N 0.719 121.116 120.400 -0.005 0.000 2.411 99 D HA 0.023 4.664 4.640 0.002 0.000 0.225 99 D C 1.032 177.338 176.300 0.010 0.000 1.156 99 D CA -0.188 53.813 54.000 0.001 0.000 0.874 99 D CB 1.542 42.342 40.800 0.001 0.000 1.034 99 D HN -0.032 nan 8.370 nan 0.000 0.502 100 I N 3.541 124.115 120.570 0.008 0.000 2.248 100 I HA -0.211 3.960 4.170 0.002 0.000 0.248 100 I C 1.011 177.142 176.117 0.023 0.000 1.107 100 I CA 1.332 62.638 61.300 0.010 0.000 1.373 100 I CB -0.156 37.847 38.000 0.005 0.000 1.055 100 I HN 0.358 nan 8.210 nan 0.000 0.418 104 R N 1.425 121.991 120.500 0.109 0.000 2.081 104 R HA -0.032 4.308 4.340 0.002 0.000 0.235 104 R C 2.331 178.686 176.300 0.092 0.000 1.131 104 R CA 1.758 57.920 56.100 0.104 0.000 0.960 104 R CB -0.434 29.904 30.300 0.064 0.000 0.856 104 R HN 0.594 nan 8.270 nan 0.000 0.436 105 A N 0.729 123.593 122.820 0.073 0.000 1.902 105 A HA -0.228 4.093 4.320 0.002 0.000 0.217 105 A C 2.426 180.045 177.584 0.057 0.000 1.181 105 A CA 1.622 53.691 52.037 0.053 0.000 0.623 105 A CB -1.000 18.024 19.000 0.041 0.000 0.818 105 A HN 0.568 nan 8.150 nan 0.000 0.443 106 C N -0.353 119.004 119.300 0.094 0.000 2.446 106 C HA -0.037 4.424 4.460 0.002 0.000 0.277 106 C C 2.658 177.667 174.990 0.032 0.000 1.275 106 C CA 1.616 60.686 59.018 0.087 0.000 1.727 106 C CB -1.073 26.774 27.740 0.180 0.000 2.010 106 C HN 0.670 nan 8.230 nan 0.000 0.486 107 K N 0.451 120.918 120.400 0.113 0.000 2.057 107 K HA -0.185 4.136 4.320 0.002 0.000 0.207 107 K C 1.980 178.574 176.600 -0.011 0.000 1.049 107 K CA 1.962 58.267 56.287 0.030 0.000 0.931 107 K CB -0.307 32.335 32.500 0.237 0.000 0.714 107 K HN 0.639 nan 8.250 nan 0.000 0.440 108 E N 0.303 120.517 120.200 0.024 0.000 2.153 108 E HA -0.207 4.144 4.350 0.002 0.000 0.194 108 E C 1.980 178.572 176.600 -0.013 0.000 0.988 108 E CA 1.144 57.549 56.400 0.009 0.000 0.811 108 E CB 0.079 29.790 29.700 0.020 0.000 0.746 108 E HN 0.281 nan 8.360 nan 0.000 0.466 109 K N 1.167 121.554 120.400 -0.021 0.000 2.005 109 K HA -0.080 4.241 4.320 0.002 0.000 0.206 109 K C 2.321 178.888 176.600 -0.055 0.000 1.044 109 K CA 1.073 57.341 56.287 -0.032 0.000 0.942 109 K CB -0.103 32.381 32.500 -0.026 0.000 0.727 109 K HN 0.148 nan 8.250 nan 0.000 0.439 110 I N -1.821 118.695 120.570 -0.090 0.000 2.567 110 I HA 0.003 4.174 4.170 0.002 0.000 0.257 110 I C 1.548 177.605 176.117 -0.100 0.000 1.184 110 I CA 1.146 62.377 61.300 -0.114 0.000 1.451 110 I CB -0.886 36.995 38.000 -0.197 0.000 1.089 110 I HN 0.439 nan 8.210 nan 0.000 0.441 111 G N 1.904 110.650 108.800 -0.089 0.000 3.434 111 G HA2 -0.462 3.499 3.960 0.002 0.000 0.343 111 G HA3 -0.462 3.499 3.960 0.002 0.000 0.343 111 G C 0.963 175.827 174.900 -0.060 0.000 1.240 111 G CA 0.963 46.028 45.100 -0.058 0.000 0.996 111 G HN 0.503 nan 8.290 nan 0.000 0.650 112 D N 1.632 122.003 120.400 -0.048 0.000 2.392 112 D HA 0.153 4.794 4.640 0.002 0.000 0.206 112 D C 2.292 178.566 176.300 -0.043 0.000 1.046 112 D CA 0.962 54.941 54.000 -0.035 0.000 0.865 112 D CB -0.441 40.347 40.800 -0.020 0.000 0.969 112 D HN 0.526 nan 8.370 nan 0.000 0.509 113 G N 0.344 109.107 108.800 -0.061 0.000 3.186 113 G HA2 0.135 4.096 3.960 0.002 0.000 0.214 113 G HA3 0.135 4.096 3.960 0.002 0.000 0.214 113 G C 1.118 175.969 174.900 -0.081 0.000 1.222 113 G CA 0.534 45.602 45.100 -0.053 0.000 0.921 113 G HN 0.222 nan 8.290 nan 0.000 0.504 114 A N 0.349 123.102 122.820 -0.113 0.000 2.220 114 A HA 0.220 4.541 4.320 0.002 0.000 0.211 114 A C 2.472 180.086 177.584 0.051 0.000 1.176 114 A CA 1.172 53.115 52.037 -0.158 0.000 0.834 114 A CB -0.104 18.705 19.000 -0.318 0.000 0.868 114 A HN 0.530 nan 8.150 nan 0.000 0.488 115 S N 0.413 116.142 115.700 0.050 0.000 2.474 115 S HA -0.079 4.392 4.470 0.002 0.000 0.235 115 S C 1.378 176.044 174.600 0.109 0.000 0.997 115 S CA 1.201 59.448 58.200 0.078 0.000 0.949 115 S CB -0.286 62.928 63.200 0.023 0.000 0.766 115 S HN 0.591 nan 8.310 nan 0.000 0.517 116 K N 0.756 121.238 120.400 0.138 0.000 2.404 116 K HA 0.291 4.612 4.320 0.002 0.000 0.194 116 K C -0.035 176.867 176.600 0.503 0.000 1.023 116 K CA -0.050 56.376 56.287 0.233 0.000 1.094 116 K CB 0.356 32.947 32.500 0.151 0.000 0.841 116 K HN 0.241 nan 8.250 nan 0.000 0.523 120 G N 1.660 110.304 108.800 -0.259 0.000 3.353 120 G HA2 0.171 4.131 3.960 0.002 0.000 0.247 120 G HA3 0.171 4.131 3.960 0.002 0.000 0.247 120 G C -0.226 174.563 174.900 -0.185 0.000 1.025 120 G CA 0.013 45.007 45.100 -0.177 0.000 1.863 120 G HN 0.269 nan 8.290 nan 0.000 0.635 121 F N 2.074 122.066 119.950 0.070 0.000 2.605 121 F HA 0.101 4.629 4.527 0.001 0.000 0.352 121 F C 1.872 177.687 175.800 0.026 0.000 1.236 121 F CA -1.297 56.743 58.000 0.066 0.000 1.267 121 F CB 0.117 39.114 39.000 -0.005 0.000 1.632 121 F HN 0.371 nan 8.300 nan 0.000 0.639 122 N N 1.973 120.693 118.700 0.033 0.000 2.192 122 N HA -0.244 4.497 4.740 0.002 0.000 0.188 122 N C 1.608 177.039 175.510 -0.132 0.000 1.013 122 N CA 1.244 54.239 53.050 -0.092 0.000 0.863 122 N CB -0.277 37.810 38.487 -0.667 0.000 0.990 122 N HN 0.459 nan 8.380 nan 0.000 0.430 123 R N 0.623 120.939 120.500 -0.307 0.000 2.139 123 R HA 0.011 4.352 4.340 0.002 0.000 0.243 123 R C 2.339 178.642 176.300 0.004 0.000 1.145 123 R CA 1.198 57.155 56.100 -0.238 0.000 0.976 123 R CB -0.278 29.885 30.300 -0.228 0.000 0.866 123 R HN 0.384 nan 8.270 nan 0.000 0.449 124 R N -0.362 119.990 120.500 -0.247 0.000 2.193 124 R HA -0.102 4.239 4.340 0.002 0.000 0.229 124 R C 1.160 177.109 176.300 -0.586 0.000 1.110 124 R CA 1.027 56.721 56.100 -0.677 0.000 0.988 124 R CB -0.074 29.398 30.300 -1.381 0.000 0.871 124 R HN 0.225 nan 8.270 nan 0.000 0.458 125 F N 0.221 120.145 119.950 -0.044 0.000 2.727 125 F HA 0.104 4.631 4.527 0.001 0.000 0.302 125 F C 0.574 176.432 175.800 0.096 0.000 1.097 125 F CA -0.804 57.210 58.000 0.024 0.000 1.330 125 F CB -0.074 38.918 39.000 -0.013 0.000 1.084 125 F HN -0.113 nan 8.300 nan 0.000 0.578 126 D N 1.237 121.799 120.400 0.270 0.000 2.458 126 D HA 0.016 4.657 4.640 0.002 0.000 0.243 126 D C -1.714 174.682 176.300 0.161 0.000 1.146 126 D CA -1.319 52.827 54.000 0.244 0.000 0.877 126 D CB 1.164 42.136 40.800 0.286 0.000 1.176 126 D HN -0.094 nan 8.370 nan 0.000 0.461 127 P HA -0.148 nan 4.420 nan 0.000 0.216 127 P C 1.005 178.340 177.300 0.060 0.000 1.153 127 P CA 1.063 64.217 63.100 0.090 0.000 0.858 127 P CB 0.211 31.952 31.700 0.068 0.000 0.789 128 S N -1.341 114.336 115.700 -0.038 0.000 2.338 128 S HA -0.112 4.359 4.470 0.002 0.000 0.218 128 S C 1.608 176.253 174.600 0.075 0.000 1.032 128 S CA 1.223 59.381 58.200 -0.069 0.000 0.999 128 S CB -1.160 61.886 63.200 -0.255 0.000 0.905 128 S HN 0.029 nan 8.310 nan 0.000 0.439 129 F N 2.061 122.128 119.950 0.195 0.000 2.134 129 F HA 0.002 4.530 4.527 0.002 0.000 0.299 129 F C 2.628 178.588 175.800 0.266 0.000 1.097 129 F CA 0.255 58.408 58.000 0.255 0.000 1.264 129 F CB -1.393 37.777 39.000 0.283 0.000 1.001 129 F HN 0.186 nan 8.300 nan 0.000 0.479 130 A N 0.018 123.072 122.820 0.390 0.000 1.933 130 A HA 0.000 4.321 4.320 0.002 0.000 0.218 130 A C 2.471 180.162 177.584 0.179 0.000 1.175 130 A CA 1.719 53.933 52.037 0.295 0.000 0.628 130 A CB -1.240 17.893 19.000 0.223 0.000 0.814 130 A HN 0.292 nan 8.150 nan 0.000 0.444 131 A N 0.094 123.011 122.820 0.161 0.000 1.877 131 A HA -0.093 4.228 4.320 0.002 0.000 0.216 131 A C 2.124 179.779 177.584 0.118 0.000 1.186 131 A CA 1.525 53.630 52.037 0.113 0.000 0.620 131 A CB -0.613 18.443 19.000 0.094 0.000 0.822 131 A HN 0.495 nan 8.150 nan 0.000 0.443 132 I N -0.004 120.678 120.570 0.187 0.000 2.163 132 I HA -0.291 3.880 4.170 0.002 0.000 0.243 132 I C 2.597 178.849 176.117 0.226 0.000 1.085 132 I CA 1.573 63.010 61.300 0.228 0.000 1.347 132 I CB -0.521 37.678 38.000 0.332 0.000 1.044 132 I HN 0.507 nan 8.210 nan 0.000 0.408 133 N N 1.527 120.296 118.700 0.115 0.000 2.043 133 N HA -0.215 4.526 4.740 0.002 0.000 0.193 133 N C 1.928 177.280 175.510 -0.263 0.000 1.037 133 N CA 2.095 54.881 53.050 -0.441 0.000 0.851 133 N CB -0.006 37.780 38.487 -1.168 0.000 1.027 133 N HN 0.346 nan 8.380 nan 0.000 0.422 134 A N 1.358 124.099 122.820 -0.132 0.000 1.902 134 A HA -0.106 4.215 4.320 0.002 0.000 0.217 134 A C 2.336 179.904 177.584 -0.027 0.000 1.181 134 A CA 1.192 53.188 52.037 -0.068 0.000 0.623 134 A CB -0.483 18.514 19.000 -0.004 0.000 0.818 134 A HN 0.406 nan 8.150 nan 0.000 0.443 135 R N -0.906 119.600 120.500 0.011 0.000 2.115 135 R HA -0.018 4.323 4.340 0.002 0.000 0.230 135 R C 1.968 178.278 176.300 0.018 0.000 1.111 135 R CA 1.186 57.299 56.100 0.022 0.000 0.976 135 R CB -0.417 29.907 30.300 0.041 0.000 0.870 135 R HN 0.381 nan 8.270 nan 0.000 0.445 136 V N 0.928 120.865 119.914 0.037 0.000 2.358 136 V HA -0.197 3.924 4.120 0.002 0.000 0.246 136 V C 2.308 178.401 176.094 -0.003 0.000 1.047 136 V CA 1.957 64.283 62.300 0.044 0.000 1.035 136 V CB -0.517 31.396 31.823 0.151 0.000 0.658 136 V HN 0.392 nan 8.190 nan 0.000 0.452 137 A N 0.080 122.874 122.820 -0.042 0.000 2.121 137 A HA -0.190 4.131 4.320 0.002 0.000 0.218 137 A C 1.856 179.419 177.584 -0.034 0.000 1.154 137 A CA 1.811 53.812 52.037 -0.059 0.000 0.679 137 A CB -0.692 18.246 19.000 -0.104 0.000 0.795 137 A HN 0.587 nan 8.150 nan 0.000 0.458 138 N N -0.346 118.340 118.700 -0.022 0.000 2.314 138 N HA 0.004 4.745 4.740 0.002 0.000 0.200 138 N C 0.106 175.609 175.510 -0.013 0.000 1.135 138 N CA 0.245 53.287 53.050 -0.013 0.000 0.835 138 N CB -0.116 38.368 38.487 -0.006 0.000 0.989 138 N HN 0.267 nan 8.380 nan 0.000 0.478 139 Q N -1.012 118.778 119.800 -0.017 0.000 2.460 139 Q HA -0.275 4.066 4.340 0.002 0.000 0.248 139 Q C 0.679 176.666 176.000 -0.022 0.000 0.847 139 Q CA 1.103 56.893 55.803 -0.021 0.000 1.214 139 Q CB -2.013 26.713 28.738 -0.020 0.000 1.523 139 Q HN 0.738 nan 8.270 nan 0.000 0.602 140 E N 1.179 121.369 120.200 -0.015 0.000 2.204 140 E HA -0.132 4.219 4.350 0.002 0.000 0.195 140 E C 1.615 178.198 176.600 -0.029 0.000 0.990 140 E CA 1.549 57.940 56.400 -0.015 0.000 0.821 140 E CB 0.021 29.720 29.700 -0.001 0.000 0.750 140 E HN 0.706 nan 8.360 nan 0.000 0.477 141 I N -4.007 116.536 120.570 -0.044 0.000 3.707 141 I HA 0.512 4.683 4.170 0.002 0.000 0.330 141 I C 0.686 176.735 176.117 -0.113 0.000 1.572 141 I CA -0.220 61.031 61.300 -0.083 0.000 1.104 141 I CB 0.670 38.612 38.000 -0.097 0.000 1.240 141 I HN 0.147 nan 8.210 nan 0.000 0.475 142 G N 2.646 111.398 108.800 -0.079 0.000 2.553 142 G HA2 -0.257 3.704 3.960 0.002 0.000 0.242 142 G HA3 -0.257 3.704 3.960 0.002 0.000 0.242 142 G C -0.603 174.251 174.900 -0.076 0.000 1.277 142 G CA -0.184 44.868 45.100 -0.080 0.000 0.910 142 G HN 0.496 nan 8.290 nan 0.000 0.576 143 N N 0.744 119.396 118.700 -0.079 0.000 2.458 143 N HA 0.373 5.114 4.740 0.002 0.000 0.270 143 N C 0.248 175.711 175.510 -0.077 0.000 1.102 143 N CA -0.428 52.586 53.050 -0.061 0.000 0.967 143 N CB 1.548 40.007 38.487 -0.046 0.000 1.078 143 N HN 0.690 nan 8.380 nan 0.000 0.471 144 L N 2.084 123.279 121.223 -0.047 0.000 2.513 144 L HA -0.004 4.337 4.340 0.002 0.000 0.272 144 L C 0.965 177.821 176.870 -0.023 0.000 1.187 144 L CA 1.033 55.849 54.840 -0.040 0.000 0.895 144 L CB 0.138 42.201 42.059 0.008 0.000 1.147 144 L HN 0.596 nan 8.230 nan 0.000 0.483 145 E N 2.809 123.004 120.200 -0.009 0.000 2.414 145 E HA 0.174 4.525 4.350 0.002 0.000 0.208 145 E C -0.383 176.273 176.600 0.094 0.000 0.820 145 E CA -0.015 56.416 56.400 0.051 0.000 1.143 145 E CB 0.612 30.363 29.700 0.086 0.000 1.150 145 E HN 0.684 nan 8.360 nan 0.000 0.540 146 Q N 0.728 120.607 119.800 0.131 0.000 2.379 146 Q HA 0.569 4.909 4.340 0.002 0.000 0.278 146 Q C -1.727 174.281 176.000 0.015 0.000 1.068 146 Q CA -0.832 55.026 55.803 0.092 0.000 0.816 146 Q CB 3.098 31.916 28.738 0.133 0.000 1.387 146 Q HN -0.054 nan 8.270 nan 0.000 0.413 147 L N 1.646 122.838 121.223 -0.052 0.000 2.441 147 L HA 0.507 4.848 4.340 0.002 0.000 0.270 147 L C -1.830 174.976 176.870 -0.106 0.000 0.973 147 L CA -0.530 54.222 54.840 -0.146 0.000 0.842 147 L CB 2.067 43.988 42.059 -0.229 0.000 1.239 147 L HN 0.468 nan 8.230 nan 0.000 0.406 148 V N 6.534 126.388 119.914 -0.100 0.000 2.384 148 V HA 0.547 4.667 4.120 0.002 0.000 0.287 148 V C -0.067 175.983 176.094 -0.073 0.000 1.020 148 V CA -0.364 61.895 62.300 -0.068 0.000 0.850 148 V CB 1.607 33.400 31.823 -0.051 0.000 0.987 148 V HN 0.584 nan 8.190 nan 0.000 0.436 149 I N 6.055 126.591 120.570 -0.058 0.000 2.418 149 I HA 0.521 4.692 4.170 0.002 0.000 0.287 149 I C -0.715 175.395 176.117 -0.013 0.000 1.008 149 I CA -0.373 60.894 61.300 -0.056 0.000 1.104 149 I CB 1.943 39.898 38.000 -0.075 0.000 1.264 149 I HN 0.425 nan 8.210 nan 0.000 0.438 150 I N 5.249 125.822 120.570 0.004 0.000 2.382 150 I HA 0.331 4.502 4.170 0.002 0.000 0.285 150 I C -0.409 175.732 176.117 0.041 0.000 1.007 150 I CA -0.114 61.206 61.300 0.034 0.000 1.142 150 I CB 1.635 39.663 38.000 0.047 0.000 1.289 150 I HN 0.476 nan 8.210 nan 0.000 0.453 151 S N 6.601 122.333 115.700 0.052 0.000 2.502 151 S HA 0.638 5.109 4.470 0.002 0.000 0.304 151 S C -0.503 174.158 174.600 0.103 0.000 1.097 151 S CA -0.811 57.424 58.200 0.058 0.000 1.045 151 S CB 1.715 64.965 63.200 0.083 0.000 1.019 151 S HN 0.514 nan 8.310 nan 0.000 0.481 152 R N 1.946 122.516 120.500 0.117 0.000 2.531 152 R HA 0.282 4.623 4.340 0.002 0.000 0.293 152 R C -1.700 174.741 176.300 0.235 0.000 1.124 152 R CA -0.783 55.402 56.100 0.143 0.000 0.945 152 R CB 1.304 31.641 30.300 0.061 0.000 1.195 152 R HN 0.496 nan 8.270 nan 0.000 0.433 153 D N 3.432 123.997 120.400 0.275 0.000 2.372 153 D HA 0.046 4.687 4.640 0.002 0.000 0.243 153 D C -1.457 174.925 176.300 0.137 0.000 1.121 153 D CA -1.844 52.319 54.000 0.271 0.000 0.898 153 D CB 1.096 42.014 40.800 0.197 0.000 1.202 153 D HN 0.115 nan 8.370 nan 0.000 0.428 154 P HA -0.096 nan 4.420 nan 0.000 0.216 154 P C -0.423 176.881 177.300 0.006 0.000 1.153 154 P CA 1.701 64.784 63.100 -0.028 0.000 0.858 154 P CB 0.390 32.043 31.700 -0.079 0.000 0.789 155 A N -3.468 119.394 122.820 0.070 0.000 2.586 155 A HA 0.593 4.914 4.320 0.002 0.000 0.290 155 A C -2.975 174.703 177.584 0.156 0.000 1.086 155 A CA -1.233 50.880 52.037 0.126 0.000 0.665 155 A CB 0.034 19.085 19.000 0.085 0.000 1.279 155 A HN -0.244 nan 8.150 nan 0.000 0.423 156 P HA 0.495 nan 4.420 nan 0.000 0.272 156 P C -0.119 177.249 177.300 0.114 0.000 1.230 156 P CA 0.193 63.393 63.100 0.166 0.000 0.788 156 P CB 0.820 32.624 31.700 0.174 0.000 0.949 157 A N 3.051 125.935 122.820 0.106 0.000 2.257 157 A HA 0.545 4.865 4.320 0.002 0.000 0.289 157 A C -2.188 175.444 177.584 0.079 0.000 1.095 157 A CA -1.472 50.607 52.037 0.070 0.000 0.836 157 A CB -1.215 17.837 19.000 0.086 0.000 1.111 157 A HN 0.415 nan 8.150 nan 0.000 0.497 158 P HA -0.018 nan 4.420 nan 0.000 0.266 158 P C 0.770 178.106 177.300 0.060 0.000 1.193 158 P CA 0.037 63.170 63.100 0.055 0.000 0.770 158 P CB 0.488 32.209 31.700 0.034 0.000 0.836 159 K N 2.380 122.813 120.400 0.055 0.000 2.089 159 K HA -0.283 4.038 4.320 0.002 0.000 0.210 159 K C 0.984 177.556 176.600 -0.047 0.000 1.048 159 K CA 1.984 58.301 56.287 0.049 0.000 0.926 159 K CB -0.267 32.317 32.500 0.139 0.000 0.714 159 K HN 0.412 nan 8.250 nan 0.000 0.448 160 D N -0.610 119.793 120.400 0.005 0.000 2.144 160 D HA -0.166 4.475 4.640 0.002 0.000 0.200 160 D C 1.740 178.005 176.300 -0.057 0.000 0.978 160 D CA 0.939 54.926 54.000 -0.020 0.000 0.833 160 D CB -0.234 40.578 40.800 0.020 0.000 0.961 160 D HN 0.309 nan 8.370 nan 0.000 0.470 161 Y N 1.598 121.822 120.300 -0.126 0.000 2.200 161 Y HA -0.097 4.454 4.550 0.002 0.000 0.290 161 Y C 2.247 178.030 175.900 -0.195 0.000 1.137 161 Y CA 1.009 59.034 58.100 -0.125 0.000 1.163 161 Y CB -0.294 38.120 38.460 -0.078 0.000 0.988 161 Y HN -0.121 nan 8.280 nan 0.000 0.518 162 I N -0.162 120.279 120.570 -0.215 0.000 2.361 162 I HA -0.326 3.845 4.170 0.002 0.000 0.251 162 I C 2.588 178.293 176.117 -0.686 0.000 1.133 162 I CA 1.136 62.193 61.300 -0.406 0.000 1.413 162 I CB -0.748 37.022 38.000 -0.384 0.000 1.073 162 I HN 0.297 nan 8.210 nan 0.000 0.424 163 A N 0.777 123.103 122.820 -0.824 0.000 1.898 163 A HA -0.058 4.263 4.320 0.002 0.000 0.216 163 A C 2.212 179.577 177.584 -0.364 0.000 1.181 163 A CA 1.806 53.388 52.037 -0.759 0.000 0.620 163 A CB -1.057 17.686 19.000 -0.428 0.000 0.819 163 A HN 0.457 nan 8.150 nan 0.000 0.442 164 G N -0.588 108.014 108.800 -0.330 0.000 3.434 164 G HA2 0.267 4.228 3.960 0.002 0.000 0.258 164 G HA3 0.267 4.228 3.960 0.002 0.000 0.258 164 G C 1.307 175.994 174.900 -0.354 0.000 1.128 164 G CA 0.967 45.907 45.100 -0.266 0.000 0.792 164 G HN 0.668 nan 8.290 nan 0.000 0.539 165 S N -0.569 114.858 115.700 -0.454 0.000 2.395 165 S HA 0.293 4.764 4.470 0.002 0.000 0.225 165 S C 1.931 176.378 174.600 -0.255 0.000 1.027 165 S CA 1.229 59.137 58.200 -0.487 0.000 0.965 165 S CB -0.143 62.750 63.200 -0.512 0.000 0.812 165 S HN 1.394 nan 8.310 nan 0.000 0.482 166 G N 0.302 108.989 108.800 -0.189 0.000 2.144 166 G HA2 0.357 4.318 3.960 0.002 0.000 0.218 166 G HA3 0.357 4.318 3.960 0.002 0.000 0.218 166 G C 0.819 175.686 174.900 -0.054 0.000 0.988 166 G CA -0.030 45.011 45.100 -0.099 0.000 0.659 166 G HN 1.910 nan 8.290 nan 0.000 0.522 167 G N -1.438 107.309 108.800 -0.089 0.000 2.692 167 G HA2 0.105 4.066 3.960 0.002 0.000 0.686 167 G HA3 0.105 4.066 3.960 0.002 0.000 0.686 167 G C 0.765 175.633 174.900 -0.053 0.000 1.243 167 G CA 0.016 45.081 45.100 -0.060 0.000 0.782 167 G HN 1.343 nan 8.290 nan 0.000 0.625 168 I N 0.425 120.924 120.570 -0.118 0.000 2.248 168 I HA -0.166 4.005 4.170 0.002 0.000 0.248 168 I C 2.506 178.553 176.117 -0.116 0.000 1.107 168 I CA 2.206 63.416 61.300 -0.150 0.000 1.373 168 I CB -0.177 37.675 38.000 -0.247 0.000 1.055 168 I HN 0.538 nan 8.210 nan 0.000 0.418 169 F N 0.895 120.894 119.950 0.081 0.000 2.186 169 F HA -0.117 4.411 4.527 0.001 0.000 0.299 169 F C 2.616 178.437 175.800 0.036 0.000 1.090 169 F CA 1.335 59.373 58.000 0.064 0.000 1.307 169 F CB -0.656 38.384 39.000 0.067 0.000 1.019 169 F HN -0.040 nan 8.300 nan 0.000 0.489 170 R N -0.541 120.072 120.500 0.190 0.000 2.127 170 R HA -0.009 4.332 4.340 0.002 0.000 0.217 170 R C 0.595 176.922 176.300 0.046 0.000 1.074 170 R CA 0.730 56.886 56.100 0.093 0.000 0.991 170 R CB -0.356 29.974 30.300 0.049 0.000 0.895 170 R HN 0.205 nan 8.270 nan 0.000 0.450 174 I N 1.701 122.355 120.570 0.140 0.000 2.335 174 I HA -0.254 3.917 4.170 0.002 0.000 0.251 174 I C 2.381 178.553 176.117 0.092 0.000 1.129 174 I CA 1.608 62.961 61.300 0.088 0.000 1.402 174 I CB -0.014 38.018 38.000 0.053 0.000 1.069 174 I HN 0.339 nan 8.210 nan 0.000 0.424 175 H N 0.775 119.948 119.070 0.172 0.000 2.353 175 H HA -0.147 4.410 4.556 0.002 0.000 0.300 175 H C 1.730 177.084 175.328 0.043 0.000 1.090 175 H CA 1.760 57.910 56.048 0.170 0.000 1.327 175 H CB -0.221 29.629 29.762 0.147 0.000 1.383 175 H HN 0.463 nan 8.280 nan 0.000 0.508 176 D N 0.522 121.023 120.400 0.168 0.000 2.178 176 D HA -0.085 4.556 4.640 0.002 0.000 0.202 176 D C 2.441 178.760 176.300 0.031 0.000 0.974 176 D CA 0.290 54.332 54.000 0.071 0.000 0.841 176 D CB -0.067 40.775 40.800 0.071 0.000 0.953 176 D HN 0.306 nan 8.370 nan 0.000 0.478 177 L N 0.604 121.843 121.223 0.027 0.000 2.083 177 L HA -0.121 4.220 4.340 0.002 0.000 0.209 177 L C 1.326 178.147 176.870 -0.081 0.000 1.083 177 L CA 0.566 55.398 54.840 -0.015 0.000 0.752 177 L CB -0.360 41.693 42.059 -0.010 0.000 0.899 177 L HN -0.046 nan 8.230 nan 0.000 0.433 181 R N -0.797 119.742 120.500 0.064 0.000 2.148 181 R HA 0.020 4.361 4.340 0.002 0.000 0.223 181 R C 1.743 178.101 176.300 0.096 0.000 1.088 181 R CA 1.464 57.589 56.100 0.043 0.000 0.985 181 R CB -0.324 29.957 30.300 -0.031 0.000 0.880 181 R HN 0.512 nan 8.270 nan 0.000 0.451 182 F N 0.446 120.343 119.950 -0.088 0.000 2.269 182 F HA -0.135 4.392 4.527 0.001 0.000 0.301 182 F C 1.240 176.869 175.800 -0.285 0.000 1.082 182 F CA 1.125 59.007 58.000 -0.197 0.000 1.360 182 F CB -0.124 38.733 39.000 -0.237 0.000 1.041 182 F HN -0.142 nan 8.300 nan 0.000 0.512 183 F N -1.074 118.820 119.950 -0.093 0.000 2.343 183 F HA 0.193 4.721 4.527 0.001 0.000 0.286 183 F C 0.638 176.378 175.800 -0.101 0.000 1.057 183 F CA 0.539 58.431 58.000 -0.180 0.000 1.365 183 F CB -0.001 38.916 39.000 -0.137 0.000 1.114 183 F HN -0.428 nan 8.300 nan 0.000 0.545 184 V N 1.482 121.474 119.914 0.130 0.000 2.320 184 V HA 0.209 4.330 4.120 0.002 0.000 0.268 184 V C -1.907 174.209 176.094 0.037 0.000 1.021 184 V CA -1.275 61.062 62.300 0.063 0.000 0.813 184 V CB 1.002 32.859 31.823 0.057 0.000 1.054 184 V HN -0.055 nan 8.190 nan 0.000 0.444 185 P HA -0.122 nan 4.420 nan 0.000 0.216 185 P C 0.241 177.545 177.300 0.007 0.000 1.150 185 P CA 1.291 64.398 63.100 0.012 0.000 0.843 185 P CB 0.093 31.799 31.700 0.009 0.000 0.787 186 N N 0.329 119.033 118.700 0.007 0.000 2.420 186 N HA 0.216 4.957 4.740 0.002 0.000 0.249 186 N C -0.691 174.820 175.510 0.002 0.000 1.033 186 N CA -0.522 52.530 53.050 0.004 0.000 0.944 186 N CB 0.679 39.169 38.487 0.004 0.000 1.113 186 N HN -0.091 nan 8.380 nan 0.000 0.502 187 I N 2.935 123.503 120.570 -0.003 0.000 2.378 187 I HA 0.095 4.266 4.170 0.002 0.000 0.291 187 I C 1.289 177.400 176.117 -0.009 0.000 0.992 187 I CA -0.532 60.764 61.300 -0.007 0.000 1.154 187 I CB 1.493 39.486 38.000 -0.013 0.000 1.315 187 I HN 0.359 nan 8.210 nan 0.000 0.448 188 V N 2.627 122.536 119.914 -0.009 0.000 2.922 188 V HA 0.346 4.467 4.120 0.002 0.000 0.242 188 V C 0.609 176.694 176.094 -0.014 0.000 1.094 188 V CA 0.528 62.822 62.300 -0.010 0.000 1.106 188 V CB -0.095 31.724 31.823 -0.006 0.000 0.799 188 V HN 0.709 nan 8.190 nan 0.000 0.474 189 E N -0.307 119.883 120.200 -0.016 0.000 2.369 189 E HA 0.749 5.100 4.350 0.002 0.000 0.270 189 E C -1.762 174.821 176.600 -0.029 0.000 0.909 189 E CA -0.703 55.684 56.400 -0.022 0.000 0.775 189 E CB 3.129 32.819 29.700 -0.018 0.000 1.270 189 E HN 0.133 nan 8.360 nan 0.000 0.445 190 V N 1.315 121.205 119.914 -0.039 0.000 2.638 190 V HA 0.488 4.609 4.120 0.002 0.000 0.306 190 V C -0.805 175.254 176.094 -0.059 0.000 1.052 190 V CA -0.598 61.669 62.300 -0.054 0.000 0.885 190 V CB 2.242 34.020 31.823 -0.076 0.000 0.999 190 V HN 0.719 nan 8.190 nan 0.000 0.424 191 T N 3.465 117.985 114.554 -0.057 0.000 2.928 191 T HA 0.809 5.159 4.350 0.002 0.000 0.296 191 T C -0.494 174.172 174.700 -0.057 0.000 1.000 191 T CA -0.362 61.707 62.100 -0.052 0.000 0.989 191 T CB 1.730 70.579 68.868 -0.031 0.000 1.005 191 T HN 1.033 nan 8.240 nan 0.000 0.442 192 A N 2.443 125.220 122.820 -0.071 0.000 2.475 192 A HA 0.893 5.214 4.320 0.002 0.000 0.301 192 A C -0.487 177.087 177.584 -0.016 0.000 1.059 192 A CA -0.838 51.171 52.037 -0.046 0.000 0.710 192 A CB 1.582 20.467 19.000 -0.192 0.000 1.288 192 A HN 0.660 nan 8.150 nan 0.000 0.408 193 T N 0.971 115.529 114.554 0.008 0.000 2.879 193 T HA 0.683 5.033 4.350 0.002 0.000 0.290 193 T C 0.091 174.681 174.700 -0.184 0.000 0.993 193 T CA -0.075 61.984 62.100 -0.070 0.000 0.975 193 T CB 1.729 70.568 68.868 -0.049 0.000 0.981 193 T HN 1.217 nan 8.240 nan 0.000 0.439 194 G N 0.973 109.472 108.800 -0.501 0.000 2.511 194 G HA2 0.880 4.841 3.960 0.002 0.000 0.318 194 G HA3 0.880 4.841 3.960 0.002 0.000 0.318 194 G C -1.233 173.323 174.900 -0.574 0.000 1.210 194 G CA -0.769 43.703 45.100 -1.046 0.000 0.969 194 G HN 1.015 nan 8.290 nan 0.000 0.484 195 A N 0.441 123.126 122.820 -0.224 0.000 2.599 195 A HA 0.791 5.112 4.320 0.002 0.000 0.290 195 A C -1.244 176.421 177.584 0.136 0.000 1.101 195 A CA -0.888 51.175 52.037 0.043 0.000 0.674 195 A CB 1.516 20.518 19.000 0.004 0.000 1.277 195 A HN 0.563 nan 8.150 nan 0.000 0.419 196 N N 0.792 119.546 118.700 0.090 0.000 2.504 196 N HA 0.410 5.151 4.740 0.002 0.000 0.280 196 N C 0.100 175.615 175.510 0.008 0.000 1.052 196 N CA 0.101 53.162 53.050 0.018 0.000 0.887 196 N CB 1.942 40.433 38.487 0.008 0.000 1.323 196 N HN 0.873 nan 8.380 nan 0.000 0.509 197 V N -0.327 119.590 119.914 0.006 0.000 3.562 197 V HA 0.325 4.446 4.120 0.002 0.000 0.270 197 V C 0.730 176.920 176.094 0.160 0.000 1.418 197 V CA 0.278 62.633 62.300 0.093 0.000 1.033 197 V CB -0.480 31.439 31.823 0.161 0.000 0.820 197 V HN 0.529 nan 8.190 nan 0.000 0.441 198 F N -0.437 119.487 119.950 -0.044 0.000 2.764 198 F HA 0.598 5.126 4.527 0.002 0.000 0.342 198 F C 0.712 176.486 175.800 -0.043 0.000 0.873 198 F CA 0.358 58.332 58.000 -0.044 0.000 1.086 198 F CB 0.103 39.048 39.000 -0.091 0.000 0.937 198 F HN -0.070 nan 8.300 nan 0.000 0.623 199 S N 1.549 116.665 115.700 -0.974 0.000 2.409 199 S HA 0.256 4.727 4.470 0.002 0.000 0.308 199 S C 0.607 175.050 174.600 -0.262 0.000 1.080 199 S CA -0.281 57.564 58.200 -0.592 0.000 1.081 199 S CB 0.887 63.587 63.200 -0.832 0.000 1.009 199 S HN 0.416 nan 8.310 nan 0.000 0.502 200 Q N 2.938 122.672 119.800 -0.110 0.000 2.124 200 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 200 Q C 1.890 177.856 176.000 -0.056 0.000 0.977 200 Q CA 1.774 57.536 55.803 -0.068 0.000 0.850 200 Q CB -0.106 28.615 28.738 -0.029 0.000 0.901 200 Q HN 0.880 nan 8.270 nan 0.000 0.429 201 E N 0.521 120.708 120.200 -0.022 0.000 2.085 201 E HA -0.189 4.162 4.350 0.002 0.000 0.194 201 E C 1.639 178.325 176.600 0.144 0.000 0.994 201 E CA 1.097 57.534 56.400 0.063 0.000 0.801 201 E CB -0.068 29.695 29.700 0.104 0.000 0.743 201 E HN 0.384 nan 8.360 nan 0.000 0.453 202 I N 0.489 121.070 120.570 0.018 0.000 2.546 202 I HA -0.177 3.994 4.170 0.002 0.000 0.255 202 I C 2.415 178.524 176.117 -0.012 0.000 1.163 202 I CA 0.646 61.952 61.300 0.010 0.000 1.457 202 I CB -0.246 37.664 38.000 -0.150 0.000 1.092 202 I HN 0.195 nan 8.210 nan 0.000 0.434 203 A N 1.616 124.395 122.820 -0.069 0.000 1.873 203 A HA -0.216 4.104 4.320 0.002 0.000 0.215 203 A C 2.171 179.704 177.584 -0.085 0.000 1.186 203 A CA 1.704 53.691 52.037 -0.082 0.000 0.616 203 A CB -0.658 18.292 19.000 -0.083 0.000 0.823 203 A HN 0.613 nan 8.150 nan 0.000 0.442 204 E N -1.809 118.321 120.200 -0.116 0.000 2.472 204 E HA -0.086 4.265 4.350 0.002 0.000 0.200 204 E C 0.605 177.022 176.600 -0.306 0.000 1.046 204 E CA 0.634 56.903 56.400 -0.219 0.000 0.871 204 E CB -0.303 29.220 29.700 -0.295 0.000 0.806 204 E HN 0.558 nan 8.360 nan 0.000 0.533 205 F N 1.073 120.964 119.950 -0.099 0.000 2.641 205 F HA 0.260 4.788 4.527 0.002 0.000 0.302 205 F C -0.029 175.693 175.800 -0.130 0.000 1.098 205 F CA -0.569 57.371 58.000 -0.101 0.000 1.318 205 F CB -0.092 38.849 39.000 -0.099 0.000 1.035 205 F HN -0.137 nan 8.300 nan 0.000 0.551 206 N N 1.561 120.247 118.700 -0.022 0.000 2.725 206 N HA -0.244 4.497 4.740 0.002 0.000 0.251 206 N C -0.880 174.498 175.510 -0.220 0.000 1.031 206 N CA 0.867 53.848 53.050 -0.116 0.000 0.720 206 N CB -0.762 37.674 38.487 -0.086 0.000 0.930 206 N HN 0.334 nan 8.380 nan 0.000 0.543 207 D N -1.303 118.954 120.400 -0.239 0.000 2.533 207 D HA 0.536 5.177 4.640 0.002 0.000 0.247 207 D C -0.856 175.192 176.300 -0.420 0.000 1.056 207 D CA -0.351 53.445 54.000 -0.341 0.000 1.054 207 D CB 0.654 41.360 40.800 -0.157 0.000 1.400 207 D HN 0.042 nan 8.370 nan 0.000 0.533 208 Y N -0.260 119.965 120.300 -0.126 0.000 2.487 208 Y HA 0.250 4.801 4.550 0.002 0.000 0.337 208 Y C 0.718 176.513 175.900 -0.175 0.000 1.076 208 Y CA -0.702 57.311 58.100 -0.145 0.000 1.115 208 Y CB 1.592 39.951 38.460 -0.168 0.000 1.235 208 Y HN 0.274 nan 8.280 nan 0.000 0.468 209 D N -1.704 118.690 120.400 -0.009 0.000 2.379 209 D HA 0.094 4.735 4.640 0.002 0.000 0.208 209 D C -0.277 176.045 176.300 0.038 0.000 1.065 209 D CA 0.255 54.195 54.000 -0.100 0.000 0.848 209 D CB 0.440 40.954 40.800 -0.476 0.000 0.949 209 D HN 0.499 nan 8.370 nan 0.000 0.509 210 Q N 0.118 119.941 119.800 0.038 0.000 2.315 210 Q HA 0.573 4.914 4.340 0.002 0.000 0.273 210 Q C -1.474 174.492 176.000 -0.056 0.000 1.053 210 Q CA -1.015 54.807 55.803 0.033 0.000 0.817 210 Q CB 3.509 32.283 28.738 0.060 0.000 1.326 210 Q HN 0.099 nan 8.270 nan 0.000 0.423 211 V N -0.672 119.209 119.914 -0.055 0.000 3.087 211 V HA 0.736 4.857 4.120 0.002 0.000 0.306 211 V C -1.241 174.865 176.094 0.020 0.000 1.187 211 V CA -0.775 61.479 62.300 -0.076 0.000 0.999 211 V CB 2.254 33.973 31.823 -0.172 0.000 1.049 211 V HN 0.765 nan 8.190 nan 0.000 0.431 212 I N 2.917 123.513 120.570 0.043 0.000 2.478 212 I HA 0.611 4.782 4.170 0.002 0.000 0.287 212 I C -0.984 175.174 176.117 0.068 0.000 1.042 212 I CA -0.847 60.483 61.300 0.049 0.000 1.067 212 I CB 2.242 40.254 38.000 0.019 0.000 1.233 212 I HN 0.528 nan 8.210 nan 0.000 0.431 213 V N 4.662 124.620 119.914 0.073 0.000 2.495 213 V HA 0.517 4.638 4.120 0.002 0.000 0.298 213 V C -0.087 176.017 176.094 0.017 0.000 1.031 213 V CA -0.395 61.935 62.300 0.051 0.000 0.871 213 V CB 1.994 33.864 31.823 0.077 0.000 0.988 213 V HN 0.696 nan 8.190 nan 0.000 0.432 214 T N 6.337 120.889 114.554 -0.002 0.000 2.815 214 T HA 0.634 4.985 4.350 0.002 0.000 0.289 214 T C -0.522 174.169 174.700 -0.015 0.000 1.000 214 T CA -0.283 61.812 62.100 -0.009 0.000 0.958 214 T CB 0.735 69.597 68.868 -0.011 0.000 0.944 214 T HN 0.363 nan 8.240 nan 0.000 0.442 215 L N 2.856 124.071 121.223 -0.013 0.000 2.317 215 L HA 0.627 4.968 4.340 0.002 0.000 0.281 215 L C 0.460 177.324 176.870 -0.011 0.000 1.024 215 L CA -1.031 53.799 54.840 -0.015 0.000 0.810 215 L CB 1.699 43.750 42.059 -0.013 0.000 1.240 215 L HN 0.351 nan 8.230 nan 0.000 0.427 216 R N 1.431 121.925 120.500 -0.011 0.000 2.255 216 R HA 0.518 4.859 4.340 0.002 0.000 0.326 216 R C -0.119 176.179 176.300 -0.004 0.000 0.986 216 R CA -0.384 55.712 56.100 -0.006 0.000 0.847 216 R CB 1.446 31.741 30.300 -0.007 0.000 1.111 216 R HN 0.830 nan 8.270 nan 0.000 0.452 217 G N 0.789 109.590 108.800 0.001 0.000 2.537 217 G HA2 0.041 4.002 3.960 0.002 0.000 0.273 217 G HA3 0.041 4.002 3.960 0.002 0.000 0.273 217 G C 0.962 175.864 174.900 0.003 0.000 1.189 217 G CA -0.249 44.854 45.100 0.004 0.000 0.881 217 G HN 0.775 nan 8.290 nan 0.000 0.535 218 S N -0.161 115.541 115.700 0.003 0.000 2.420 218 S HA -0.132 4.339 4.470 0.002 0.000 0.237 218 S C 1.453 176.054 174.600 0.002 0.000 1.023 218 S CA 1.378 59.580 58.200 0.002 0.000 0.991 218 S CB -0.098 63.103 63.200 0.002 0.000 0.792 218 S HN 0.579 nan 8.310 nan 0.000 0.488 219 K N 0.469 120.871 120.400 0.004 0.000 2.440 219 K HA 0.385 4.706 4.320 0.002 0.000 0.206 219 K C 0.948 177.551 176.600 0.005 0.000 1.025 219 K CA 0.281 56.570 56.287 0.003 0.000 1.135 219 K CB 0.501 33.002 32.500 0.002 0.000 0.856 219 K HN 0.488 nan 8.250 nan 0.000 0.502 220 G N 1.658 110.461 108.800 0.005 0.000 2.159 220 G HA2 -0.235 3.726 3.960 0.002 0.000 0.227 220 G HA3 -0.235 3.726 3.960 0.002 0.000 0.227 220 G C -0.505 174.402 174.900 0.011 0.000 0.986 220 G CA -0.401 44.703 45.100 0.007 0.000 0.651 220 G HN 0.332 nan 8.290 nan 0.000 0.523 221 E N 0.208 120.415 120.200 0.011 0.000 2.344 221 E HA 0.551 4.902 4.350 0.002 0.000 0.270 221 E C 0.535 177.141 176.600 0.010 0.000 1.021 221 E CA 0.102 56.511 56.400 0.015 0.000 0.887 221 E CB 0.889 30.598 29.700 0.015 0.000 0.997 221 E HN 0.381 nan 8.360 nan 0.000 0.429 222 L N 4.584 125.814 121.223 0.012 0.000 2.280 222 L HA 0.433 4.774 4.340 0.002 0.000 0.287 222 L C -0.445 176.421 176.870 -0.007 0.000 1.023 222 L CA -0.507 54.334 54.840 0.002 0.000 0.819 222 L CB 0.491 42.551 42.059 0.002 0.000 1.212 222 L HN 0.425 nan 8.230 nan 0.000 0.420 223 I N 3.172 123.735 120.570 -0.012 0.000 2.339 223 I HA 0.252 4.423 4.170 0.002 0.000 0.290 223 I C -0.212 175.893 176.117 -0.019 0.000 0.994 223 I CA -0.302 60.984 61.300 -0.023 0.000 1.191 223 I CB 1.546 39.536 38.000 -0.017 0.000 1.343 223 I HN 0.518 nan 8.210 nan 0.000 0.458 224 N N 7.391 126.075 118.700 -0.026 0.000 2.479 224 N HA 0.545 5.286 4.740 0.002 0.000 0.261 224 N C -1.212 174.291 175.510 -0.011 0.000 0.979 224 N CA -0.345 52.695 53.050 -0.016 0.000 0.930 224 N CB 0.986 39.459 38.487 -0.022 0.000 1.172 224 N HN 0.455 nan 8.380 nan 0.000 0.499 225 I N 2.830 123.405 120.570 0.009 0.000 2.412 225 I HA 0.424 4.595 4.170 0.002 0.000 0.296 225 I C -0.562 175.578 176.117 0.038 0.000 0.987 225 I CA -1.121 60.193 61.300 0.024 0.000 1.180 225 I CB 1.794 39.821 38.000 0.045 0.000 1.340 225 I HN 0.136 nan 8.210 nan 0.000 0.455 226 V N 5.642 125.579 119.914 0.039 0.000 2.487 226 V HA 0.496 4.617 4.120 0.002 0.000 0.298 226 V C -0.513 175.619 176.094 0.063 0.000 1.028 226 V CA -0.679 61.649 62.300 0.047 0.000 0.860 226 V CB 1.746 33.593 31.823 0.041 0.000 0.991 226 V HN 0.670 nan 8.190 nan 0.000 0.427 227 N N 1.938 120.678 118.700 0.067 0.000 2.265 227 N HA 0.764 5.505 4.740 0.002 0.000 0.300 227 N C -1.022 174.542 175.510 0.091 0.000 1.148 227 N CA -0.442 52.656 53.050 0.080 0.000 0.772 227 N CB 2.223 40.750 38.487 0.066 0.000 1.434 227 N HN 0.688 nan 8.380 nan 0.000 0.481 228 S N -0.093 115.682 115.700 0.125 0.000 2.537 228 S HA 0.394 4.864 4.470 0.002 0.000 0.270 228 S C -0.193 174.532 174.600 0.207 0.000 1.142 228 S CA -0.541 57.763 58.200 0.173 0.000 0.870 228 S CB 0.995 64.314 63.200 0.197 0.000 1.112 228 S HN 0.386 nan 8.310 nan 0.000 0.466 229 R N 1.990 122.655 120.500 0.274 0.000 2.310 229 R HA 0.187 4.527 4.340 0.002 0.000 0.202 229 R C 0.429 176.935 176.300 0.343 0.000 0.933 229 R CA 0.499 56.777 56.100 0.296 0.000 1.054 229 R CB -0.975 29.484 30.300 0.266 0.000 0.985 229 R HN 0.869 nan 8.270 nan 0.000 0.489 230 H N -4.594 114.524 119.070 0.081 0.000 3.008 230 H HA 0.545 5.102 4.556 0.002 0.000 0.354 230 H C -1.337 173.875 175.328 -0.192 0.000 1.252 230 H CA -1.244 54.721 56.048 -0.138 0.000 1.117 230 H CB 1.929 31.407 29.762 -0.475 0.000 1.857 230 H HN -0.048 nan 8.280 nan 0.000 0.547 231 C N 3.119 122.277 119.300 -0.236 0.000 3.008 231 C HA 0.186 4.647 4.460 0.002 0.000 0.405 231 C C 1.535 176.236 174.990 -0.482 0.000 1.046 231 C CA 0.293 59.037 59.018 -0.457 0.000 1.249 231 C CB 0.554 28.026 27.740 -0.446 0.000 1.656 231 C HN 1.012 nan 8.230 nan 0.000 0.517 232 S N 3.215 118.632 115.700 -0.471 0.000 2.402 232 S HA -0.185 4.286 4.470 0.002 0.000 0.229 232 S C 1.122 175.617 174.600 -0.175 0.000 1.021 232 S CA 1.737 59.776 58.200 -0.270 0.000 0.974 232 S CB -0.449 62.651 63.200 -0.166 0.000 0.800 232 S HN 1.175 nan 8.310 nan 0.000 0.484 233 Y N 0.620 120.867 120.300 -0.087 0.000 2.466 233 Y HA 0.640 5.191 4.550 0.002 0.000 0.272 233 Y C 1.105 176.970 175.900 -0.059 0.000 1.169 233 Y CA -0.643 57.414 58.100 -0.072 0.000 1.285 233 Y CB -0.477 37.942 38.460 -0.068 0.000 1.078 233 Y HN 0.487 nan 8.280 nan 0.000 0.523 234 G N 0.039 108.713 108.800 -0.209 0.000 2.302 234 G HA2 -0.092 3.869 3.960 0.002 0.000 0.264 234 G HA3 -0.092 3.869 3.960 0.002 0.000 0.264 234 G C -2.094 172.797 174.900 -0.016 0.000 1.335 234 G CA -0.806 44.252 45.100 -0.070 0.000 0.982 234 G HN 0.105 nan 8.290 nan 0.000 0.473 235 Y N 2.812 123.083 120.300 -0.047 0.000 2.691 235 Y HA 0.528 5.079 4.550 0.002 0.000 0.338 235 Y C 0.235 176.184 175.900 0.082 0.000 1.148 235 Y CA -1.577 56.535 58.100 0.021 0.000 1.430 235 Y CB 0.105 38.612 38.460 0.077 0.000 1.303 235 Y HN 0.407 nan 8.280 nan 0.000 0.499 236 D N 4.301 124.729 120.400 0.048 0.000 2.382 236 D HA 0.061 4.702 4.640 0.002 0.000 0.259 236 D C -0.572 175.670 176.300 -0.097 0.000 1.224 236 D CA 0.620 54.652 54.000 0.054 0.000 0.894 236 D CB 0.617 41.503 40.800 0.144 0.000 1.127 236 D HN 0.525 nan 8.370 nan 0.000 0.487 237 Q N 3.814 123.577 119.800 -0.062 0.000 3.230 237 Q HA 0.214 4.555 4.340 0.002 0.000 0.303 237 Q C -0.344 175.786 176.000 0.216 0.000 0.884 237 Q CA -0.355 55.454 55.803 0.009 0.000 0.859 237 Q CB 0.841 29.565 28.738 -0.022 0.000 1.432 237 Q HN 0.375 nan 8.270 nan 0.000 0.403 238 R N 0.617 121.202 120.500 0.141 0.000 2.500 238 R HA 0.722 5.063 4.340 0.002 0.000 0.277 238 R C -0.392 175.980 176.300 0.119 0.000 1.026 238 R CA -0.561 55.637 56.100 0.163 0.000 1.058 238 R CB 1.554 31.908 30.300 0.091 0.000 1.078 238 R HN 0.225 nan 8.270 nan 0.000 0.509 239 L N 0.581 121.898 121.223 0.156 0.000 2.482 239 L HA 0.418 4.758 4.340 0.002 0.000 0.263 239 L C -1.485 175.402 176.870 0.028 0.000 0.957 239 L CA -0.393 54.467 54.840 0.033 0.000 0.836 239 L CB 2.193 44.232 42.059 -0.033 0.000 1.324 239 L HN 0.705 nan 8.230 nan 0.000 0.406 240 E N 3.774 123.942 120.200 -0.054 0.000 2.246 240 E HA 0.707 5.058 4.350 0.002 0.000 0.266 240 E C -1.610 174.926 176.600 -0.106 0.000 0.880 240 E CA -0.743 55.633 56.400 -0.039 0.000 0.762 240 E CB 2.077 31.769 29.700 -0.012 0.000 1.180 240 E HN 0.717 nan 8.360 nan 0.000 0.416 241 A N 4.699 127.465 122.820 -0.090 0.000 2.287 241 A HA 0.552 4.872 4.320 0.002 0.000 0.317 241 A C -1.526 176.080 177.584 0.036 0.000 1.220 241 A CA -0.534 51.424 52.037 -0.132 0.000 0.835 241 A CB 0.251 19.133 19.000 -0.196 0.000 1.180 241 A HN 0.563 nan 8.150 nan 0.000 0.500 242 F N 2.808 122.699 119.950 -0.098 0.000 2.467 242 F HA 0.692 5.220 4.527 0.002 0.000 0.336 242 F C 0.418 176.193 175.800 -0.043 0.000 1.123 242 F CA -0.238 57.727 58.000 -0.057 0.000 0.964 242 F CB 1.586 40.556 39.000 -0.051 0.000 1.136 242 F HN 0.695 nan 8.300 nan 0.000 0.447 243 G N 1.803 110.135 108.800 -0.780 0.000 2.816 243 G HA2 0.359 4.320 3.960 0.002 0.000 0.288 243 G HA3 0.359 4.320 3.960 0.002 0.000 0.288 243 G C 0.111 174.568 174.900 -0.738 0.000 1.334 243 G CA -0.254 44.499 45.100 -0.578 0.000 0.978 243 G HN 0.736 nan 8.290 nan 0.000 0.493 244 S N -1.162 114.315 115.700 -0.372 0.000 2.474 244 S HA -0.015 4.456 4.470 0.002 0.000 0.235 244 S C 1.283 175.757 174.600 -0.209 0.000 0.997 244 S CA 1.045 59.094 58.200 -0.252 0.000 0.949 244 S CB -0.029 63.094 63.200 -0.128 0.000 0.766 244 S HN 0.490 nan 8.310 nan 0.000 0.517 245 K N 0.786 121.059 120.400 -0.212 0.000 2.469 245 K HA 0.464 4.785 4.320 0.002 0.000 0.204 245 K C 0.443 176.963 176.600 -0.134 0.000 1.047 245 K CA 0.141 56.347 56.287 -0.135 0.000 1.072 245 K CB 1.251 33.698 32.500 -0.088 0.000 0.863 245 K HN 0.454 nan 8.250 nan 0.000 0.530 249 A N 2.059 124.919 122.820 0.066 0.000 2.556 249 A HA 1.013 5.334 4.320 0.002 0.000 0.294 249 A C -1.325 176.314 177.584 0.092 0.000 1.091 249 A CA -0.118 51.963 52.037 0.074 0.000 0.704 249 A CB 2.097 21.129 19.000 0.054 0.000 1.300 249 A HN 0.848 nan 8.150 nan 0.000 0.406 250 A N 1.152 124.050 122.820 0.130 0.000 2.343 250 A HA 0.680 5.001 4.320 0.002 0.000 0.316 250 A C -0.831 176.803 177.584 0.084 0.000 1.104 250 A CA -0.602 51.504 52.037 0.115 0.000 0.768 250 A CB 0.612 19.725 19.000 0.188 0.000 1.213 250 A HN 0.738 nan 8.150 nan 0.000 0.456 251 D N 1.129 121.544 120.400 0.024 0.000 2.387 251 D HA 0.179 4.819 4.640 0.002 0.000 0.251 251 D C -0.082 176.211 176.300 -0.012 0.000 1.141 251 D CA -0.182 53.821 54.000 0.004 0.000 0.987 251 D CB 0.663 41.449 40.800 -0.023 0.000 1.116 251 D HN 0.514 nan 8.370 nan 0.000 0.491 252 N N 0.027 118.716 118.700 -0.018 0.000 2.424 252 N HA 0.268 5.009 4.740 0.002 0.000 0.257 252 N C -0.140 175.322 175.510 -0.080 0.000 1.250 252 N CA -0.069 52.964 53.050 -0.029 0.000 0.946 252 N CB 0.895 39.380 38.487 -0.004 0.000 1.175 252 N HN 0.270 nan 8.380 nan 0.000 0.477 253 I N 1.174 121.682 120.570 -0.103 0.000 2.412 253 I HA 0.370 4.541 4.170 0.002 0.000 0.296 253 I C 0.424 176.232 176.117 -0.516 0.000 0.987 253 I CA -0.572 60.614 61.300 -0.190 0.000 1.180 253 I CB 1.528 39.516 38.000 -0.021 0.000 1.340 253 I HN 0.192 nan 8.210 nan 0.000 0.455 254 R N 5.780 125.963 120.500 -0.529 0.000 2.787 254 R HA 0.402 4.743 4.340 0.002 0.000 0.271 254 R C -1.622 174.257 176.300 -0.701 0.000 0.993 254 R CA -1.429 54.285 56.100 -0.642 0.000 0.993 254 R CB 1.431 31.543 30.300 -0.313 0.000 1.155 254 R HN 0.379 nan 8.270 nan 0.000 0.486 255 P HA -0.109 nan 4.420 nan 0.000 0.219 255 P C 0.245 177.513 177.300 -0.053 0.000 1.150 255 P CA 1.335 64.341 63.100 -0.156 0.000 0.814 255 P CB 0.316 32.037 31.700 0.036 0.000 0.787 256 T N -3.920 110.580 114.554 -0.090 0.000 2.864 256 T HA 0.427 4.778 4.350 0.002 0.000 0.289 256 T C 0.542 175.203 174.700 -0.065 0.000 1.082 256 T CA -0.126 61.946 62.100 -0.048 0.000 1.009 256 T CB 1.365 70.216 68.868 -0.029 0.000 1.234 256 T HN -0.033 nan 8.240 nan 0.000 0.526 257 T N -1.142 113.388 114.554 -0.040 0.000 3.176 257 T HA 0.355 4.706 4.350 0.002 0.000 0.263 257 T C 0.397 175.079 174.700 -0.030 0.000 1.021 257 T CA -0.397 61.680 62.100 -0.039 0.000 0.905 257 T CB -0.593 68.262 68.868 -0.022 0.000 1.057 257 T HN 0.516 nan 8.240 nan 0.000 0.558 258 V N 2.888 122.782 119.914 -0.034 0.000 2.655 258 V HA 0.362 4.482 4.120 0.002 0.000 0.300 258 V C 0.374 176.439 176.094 -0.049 0.000 1.044 258 V CA -0.266 62.017 62.300 -0.028 0.000 1.095 258 V CB 0.208 32.015 31.823 -0.027 0.000 0.952 258 V HN 0.460 nan 8.190 nan 0.000 0.485 259 R N 3.745 124.222 120.500 -0.039 0.000 2.561 259 R HA 0.519 4.860 4.340 0.002 0.000 0.297 259 R C -0.702 175.492 176.300 -0.177 0.000 0.969 259 R CA -0.872 55.157 56.100 -0.118 0.000 0.879 259 R CB 2.436 32.703 30.300 -0.056 0.000 1.178 259 R HN 0.687 nan 8.270 nan 0.000 0.445 260 K N 1.848 122.059 120.400 -0.314 0.000 2.207 260 K HA 0.443 4.764 4.320 0.002 0.000 0.255 260 K C -1.257 175.054 176.600 -0.482 0.000 0.941 260 K CA -0.662 55.480 56.287 -0.242 0.000 0.825 260 K CB 1.107 33.537 32.500 -0.117 0.000 1.119 260 K HN 0.604 nan 8.250 nan 0.000 0.430 261 H N 1.808 120.867 119.070 -0.019 0.000 2.782 261 H HA 0.370 4.927 4.556 0.002 0.000 0.347 261 H C -0.793 174.526 175.328 -0.015 0.000 1.038 261 H CA -0.826 55.211 56.048 -0.018 0.000 1.255 261 H CB 1.374 31.126 29.762 -0.017 0.000 1.623 261 H HN 0.811 nan 8.280 nan 0.000 0.525 262 N N 0.502 119.249 118.700 0.078 0.000 3.449 262 N HA 0.389 5.130 4.740 0.002 0.000 0.312 262 N C 0.536 176.063 175.510 0.028 0.000 1.582 262 N CA -0.365 52.711 53.050 0.044 0.000 0.850 262 N CB 0.147 38.646 38.487 0.020 0.000 1.822 262 N HN 0.444 nan 8.380 nan 0.000 0.577 263 A N -0.538 122.291 122.820 0.015 0.000 2.019 263 A HA -0.107 4.214 4.320 0.002 0.000 0.219 263 A C 1.452 179.038 177.584 0.003 0.000 1.164 263 A CA 1.526 53.568 52.037 0.008 0.000 0.644 263 A CB -0.806 18.197 19.000 0.004 0.000 0.805 263 A HN 0.704 nan 8.150 nan 0.000 0.449 264 E N -1.237 118.962 120.200 -0.001 0.000 2.140 264 E HA 0.126 4.477 4.350 0.002 0.000 0.191 264 E C 0.413 177.006 176.600 -0.011 0.000 0.973 264 E CA 0.714 57.110 56.400 -0.008 0.000 0.829 264 E CB 0.171 29.863 29.700 -0.013 0.000 0.781 264 E HN 0.399 nan 8.360 nan 0.000 0.466 265 S N -0.143 115.549 115.700 -0.012 0.000 2.578 265 S HA 0.257 4.728 4.470 0.002 0.000 0.272 265 S C -0.974 173.615 174.600 -0.019 0.000 1.145 265 S CA -0.683 57.505 58.200 -0.021 0.000 0.835 265 S CB 1.529 64.705 63.200 -0.041 0.000 1.104 265 S HN 0.148 nan 8.310 nan 0.000 0.458 266 T N -0.050 114.498 114.554 -0.010 0.000 2.942 266 T HA 0.711 5.061 4.350 0.002 0.000 0.289 266 T C -0.224 174.414 174.700 -0.103 0.000 1.044 266 T CA -0.322 61.790 62.100 0.019 0.000 1.023 266 T CB 1.189 70.168 68.868 0.186 0.000 1.123 266 T HN 0.839 nan 8.240 nan 0.000 0.512 267 E N -0.470 119.539 120.200 -0.318 0.000 2.883 267 E HA -0.208 4.143 4.350 0.002 0.000 0.271 267 E C -0.416 176.030 176.600 -0.258 0.000 1.049 267 E CA 0.386 56.618 56.400 -0.280 0.000 0.817 267 E CB -1.423 28.260 29.700 -0.029 0.000 1.407 267 E HN 0.723 nan 8.360 nan 0.000 0.434 268 Q N 0.171 119.787 119.800 -0.307 0.000 2.244 268 Q HA 0.321 4.662 4.340 0.002 0.000 0.278 268 Q C 0.128 176.024 176.000 -0.175 0.000 1.093 268 Q CA 0.564 56.248 55.803 -0.197 0.000 0.916 268 Q CB 0.899 29.535 28.738 -0.169 0.000 1.159 268 Q HN 0.324 nan 8.270 nan 0.000 0.384 269 A N 3.537 126.276 122.820 -0.135 0.000 2.282 269 A HA 0.408 4.729 4.320 0.002 0.000 0.324 269 A C -0.455 177.067 177.584 -0.104 0.000 1.119 269 A CA -0.915 51.051 52.037 -0.117 0.000 0.880 269 A CB 0.810 19.742 19.000 -0.114 0.000 1.294 269 A HN 0.647 nan 8.150 nan 0.000 0.493 270 D N 0.649 120.988 120.400 -0.103 0.000 2.368 270 D HA 0.347 4.988 4.640 0.002 0.000 0.240 270 D C -2.280 173.964 176.300 -0.094 0.000 1.169 270 D CA -0.430 53.513 54.000 -0.095 0.000 0.906 270 D CB -0.171 40.563 40.800 -0.110 0.000 1.187 270 D HN 0.161 nan 8.370 nan 0.000 0.435 271 P HA 0.123 nan 4.420 nan 0.000 0.272 271 P C -0.020 177.237 177.300 -0.072 0.000 1.223 271 P CA -0.284 62.797 63.100 -0.031 0.000 0.784 271 P CB 0.510 32.200 31.700 -0.017 0.000 0.923 272 I N -1.861 118.692 120.570 -0.028 0.000 3.079 272 I HA 0.292 4.463 4.170 0.002 0.000 0.295 272 I C 0.005 176.090 176.117 -0.054 0.000 1.094 272 I CA -0.591 60.647 61.300 -0.102 0.000 1.295 272 I CB 0.011 38.009 38.000 -0.003 0.000 1.443 272 I HN 0.032 nan 8.210 nan 0.000 0.607 273 F N 2.995 122.939 119.950 -0.009 0.000 2.629 273 F HA -0.021 4.506 4.527 0.001 0.000 0.377 273 F C 1.347 177.108 175.800 -0.066 0.000 1.101 273 F CA 0.138 58.118 58.000 -0.034 0.000 1.301 273 F CB -0.352 38.651 39.000 0.005 0.000 1.062 273 F HN 0.641 nan 8.300 nan 0.000 0.583 274 N N 1.182 119.831 118.700 -0.086 0.000 2.187 274 N HA 0.084 4.825 4.740 0.002 0.000 0.212 274 N C -0.924 174.213 175.510 -0.621 0.000 1.152 274 N CA -0.054 52.772 53.050 -0.373 0.000 0.872 274 N CB -0.130 37.996 38.487 -0.602 0.000 1.025 274 N HN 0.178 nan 8.380 nan 0.000 0.514 275 F N 0.833 120.774 119.950 -0.015 0.000 2.493 275 F HA 0.329 4.856 4.527 0.001 0.000 0.329 275 F C 0.971 176.657 175.800 -0.190 0.000 1.126 275 F CA -2.024 55.845 58.000 -0.218 0.000 0.937 275 F CB 0.947 39.769 39.000 -0.297 0.000 1.146 275 F HN -0.139 nan 8.300 nan 0.000 0.442 276 F N 1.423 121.376 119.950 0.005 0.000 2.202 276 F HA -0.176 4.352 4.527 0.001 0.000 0.301 276 F C 1.614 177.592 175.800 0.296 0.000 1.082 276 F CA 1.229 59.347 58.000 0.195 0.000 1.313 276 F CB -1.233 37.857 39.000 0.151 0.000 1.024 276 F HN 0.331 nan 8.300 nan 0.000 0.495 277 L N -0.120 120.895 121.223 -0.345 0.000 2.141 277 L HA 0.026 4.367 4.340 0.002 0.000 0.209 277 L C 1.930 178.760 176.870 -0.067 0.000 1.094 277 L CA 1.538 56.293 54.840 -0.141 0.000 0.763 277 L CB -1.605 40.181 42.059 -0.456 0.000 0.908 277 L HN 0.186 nan 8.230 nan 0.000 0.437 278 E N 0.246 120.343 120.200 -0.171 0.000 2.028 278 E HA -0.195 4.156 4.350 0.002 0.000 0.190 278 E C 2.289 178.594 176.600 -0.491 0.000 0.984 278 E CA 0.918 57.072 56.400 -0.409 0.000 0.800 278 E CB -0.178 29.145 29.700 -0.628 0.000 0.758 278 E HN 0.340 nan 8.360 nan 0.000 0.448 279 R N 0.600 120.919 120.500 -0.301 0.000 2.091 279 R HA -0.162 4.179 4.340 0.002 0.000 0.238 279 R C 0.842 176.938 176.300 -0.340 0.000 1.136 279 R CA 1.532 57.487 56.100 -0.241 0.000 0.959 279 R CB -0.382 29.816 30.300 -0.170 0.000 0.856 279 R HN 0.206 nan 8.270 nan 0.000 0.437 280 Y N 0.069 120.469 120.300 0.167 0.000 2.708 280 Y HA 0.206 4.757 4.550 0.001 0.000 0.287 280 Y C 0.933 176.935 175.900 0.171 0.000 1.145 280 Y CA -0.416 57.766 58.100 0.137 0.000 1.249 280 Y CB -0.220 38.295 38.460 0.091 0.000 1.152 280 Y HN 0.224 nan 8.280 nan 0.000 0.532 281 D N 0.948 121.465 120.400 0.196 0.000 2.103 281 D HA -0.254 4.387 4.640 0.002 0.000 0.190 281 D C 2.347 178.753 176.300 0.177 0.000 0.997 281 D CA 1.880 55.980 54.000 0.166 0.000 0.833 281 D CB 0.235 41.048 40.800 0.021 0.000 0.961 281 D HN 0.274 nan 8.370 nan 0.000 0.447 282 A N 0.287 123.186 122.820 0.131 0.000 1.933 282 A HA 0.001 4.322 4.320 0.002 0.000 0.218 282 A C 2.337 180.013 177.584 0.152 0.000 1.175 282 A CA 2.172 54.283 52.037 0.124 0.000 0.628 282 A CB -1.079 17.982 19.000 0.102 0.000 0.814 282 A HN 0.373 nan 8.150 nan 0.000 0.444 283 A N -1.132 121.799 122.820 0.185 0.000 1.858 283 A HA -0.104 4.217 4.320 0.002 0.000 0.216 283 A C 2.061 179.681 177.584 0.060 0.000 1.190 283 A CA 1.635 53.768 52.037 0.160 0.000 0.617 283 A CB -0.937 18.159 19.000 0.160 0.000 0.827 283 A HN 0.545 nan 8.150 nan 0.000 0.443 284 Y N 0.454 120.821 120.300 0.113 0.000 2.193 284 Y HA -0.225 4.326 4.550 0.002 0.000 0.285 284 Y C 2.442 178.338 175.900 -0.006 0.000 1.166 284 Y CA 1.945 60.059 58.100 0.022 0.000 1.181 284 Y CB -0.261 38.181 38.460 -0.031 0.000 0.976 284 Y HN 0.304 nan 8.280 nan 0.000 0.520 285 K N -0.610 119.889 120.400 0.166 0.000 2.025 285 K HA -0.113 4.208 4.320 0.002 0.000 0.207 285 K C 2.403 179.031 176.600 0.047 0.000 1.049 285 K CA 1.103 57.449 56.287 0.098 0.000 0.933 285 K CB -0.379 32.175 32.500 0.089 0.000 0.714 285 K HN 0.252 nan 8.250 nan 0.000 0.438 286 A N 1.512 124.360 122.820 0.047 0.000 1.930 286 A HA -0.220 4.101 4.320 0.002 0.000 0.217 286 A C 2.053 179.505 177.584 -0.219 0.000 1.175 286 A CA 1.563 53.615 52.037 0.024 0.000 0.627 286 A CB -0.420 18.675 19.000 0.158 0.000 0.815 286 A HN 0.406 nan 8.150 nan 0.000 0.443 287 E N -0.695 119.252 120.200 -0.422 0.000 2.085 287 E HA -0.212 4.139 4.350 0.002 0.000 0.194 287 E C 1.842 178.176 176.600 -0.443 0.000 0.994 287 E CA 1.319 57.151 56.400 -0.946 0.000 0.801 287 E CB -0.162 29.206 29.700 -0.553 0.000 0.743 287 E HN 0.434 nan 8.360 nan 0.000 0.453 288 L N 0.614 121.753 121.223 -0.139 0.000 2.044 288 L HA -0.041 4.300 4.340 0.002 0.000 0.205 288 L C 2.348 179.258 176.870 0.065 0.000 1.075 288 L CA 1.926 56.777 54.840 0.018 0.000 0.747 288 L CB -0.711 41.396 42.059 0.080 0.000 0.903 288 L HN 0.191 nan 8.230 nan 0.000 0.435 289 A N -1.810 121.025 122.820 0.024 0.000 1.978 289 A HA -0.232 4.088 4.320 0.002 0.000 0.220 289 A C 2.267 179.890 177.584 0.064 0.000 1.170 289 A CA 2.363 54.429 52.037 0.048 0.000 0.636 289 A CB -1.059 17.970 19.000 0.047 0.000 0.810 289 A HN 0.489 nan 8.150 nan 0.000 0.448 290 T N -1.107 113.463 114.554 0.027 0.000 2.857 290 T HA -0.051 4.300 4.350 0.002 0.000 0.266 290 T C 1.565 176.385 174.700 0.201 0.000 1.048 290 T CA 1.273 63.432 62.100 0.099 0.000 1.139 290 T CB -0.319 68.580 68.868 0.050 0.000 0.874 290 T HN 0.482 nan 8.240 nan 0.000 0.455 291 F N 2.539 122.459 119.950 -0.050 0.000 2.102 291 F HA 0.064 4.591 4.527 0.001 0.000 0.298 291 F C 2.425 178.301 175.800 0.128 0.000 1.105 291 F CA 0.808 58.773 58.000 -0.058 0.000 1.239 291 F CB -0.939 37.930 39.000 -0.218 0.000 0.991 291 F HN 0.137 nan 8.300 nan 0.000 0.474 292 A N -0.119 122.719 122.820 0.030 0.000 1.858 292 A HA -0.275 4.046 4.320 0.002 0.000 0.216 292 A C 2.123 179.699 177.584 -0.014 0.000 1.190 292 A CA 1.852 53.850 52.037 -0.066 0.000 0.617 292 A CB -1.181 17.824 19.000 0.009 0.000 0.827 292 A HN 0.482 nan 8.150 nan 0.000 0.443 293 Q N 0.061 119.891 119.800 0.051 0.000 2.297 293 Q HA -0.042 4.299 4.340 0.002 0.000 0.208 293 Q C 1.733 177.767 176.000 0.057 0.000 0.981 293 Q CA 1.810 57.645 55.803 0.053 0.000 0.876 293 Q CB -0.836 27.948 28.738 0.076 0.000 0.921 293 Q HN 0.550 nan 8.270 nan 0.000 0.446 294 G N -0.275 108.608 108.800 0.138 0.000 2.408 294 G HA2 -0.093 3.868 3.960 0.002 0.000 0.215 294 G HA3 -0.093 3.868 3.960 0.002 0.000 0.215 294 G C 1.361 176.209 174.900 -0.087 0.000 1.156 294 G CA 0.542 45.703 45.100 0.102 0.000 0.793 294 G HN 0.409 nan 8.290 nan 0.000 0.535 295 I N 0.132 120.690 120.570 -0.019 0.000 2.353 295 I HA -0.022 4.149 4.170 0.002 0.000 0.248 295 I C 2.095 178.159 176.117 -0.088 0.000 1.119 295 I CA 0.614 61.856 61.300 -0.097 0.000 1.417 295 I CB -0.060 37.828 38.000 -0.186 0.000 1.078 295 I HN 0.011 nan 8.210 nan 0.000 0.421 296 R N 0.689 121.152 120.500 -0.063 0.000 2.823 296 R HA 0.030 4.371 4.340 0.002 0.000 0.250 296 R C 0.014 176.290 176.300 -0.041 0.000 1.332 296 R CA 0.318 56.391 56.100 -0.044 0.000 1.259 296 R CB -0.129 30.155 30.300 -0.027 0.000 1.225 296 R HN 0.316 nan 8.270 nan 0.000 0.545 297 D N -1.817 118.544 120.400 -0.065 0.000 2.153 297 D HA 0.067 4.708 4.640 0.002 0.000 0.388 297 D C 0.591 176.833 176.300 -0.096 0.000 1.014 297 D CA 0.655 54.616 54.000 -0.065 0.000 0.906 297 D CB 0.708 41.477 40.800 -0.053 0.000 1.552 297 D HN 0.178 nan 8.370 nan 0.000 0.522 298 G N 1.809 110.523 108.800 -0.144 0.000 2.390 298 G HA2 -0.291 3.669 3.960 0.002 0.000 0.299 298 G HA3 -0.291 3.669 3.960 0.002 0.000 0.299 298 G C 0.466 175.264 174.900 -0.169 0.000 1.002 298 G CA 0.459 45.458 45.100 -0.168 0.000 0.979 298 G HN 0.258 nan 8.290 nan 0.000 0.513 299 Q N -0.662 119.012 119.800 -0.210 0.000 2.157 299 Q HA 0.437 4.778 4.340 0.002 0.000 0.229 299 Q C 1.392 177.272 176.000 -0.200 0.000 0.827 299 Q CA 0.654 56.365 55.803 -0.154 0.000 1.055 299 Q CB 0.597 29.280 28.738 -0.092 0.000 1.157 299 Q HN 1.776 nan 8.270 nan 0.000 0.482 300 G N 0.838 109.419 108.800 -0.365 0.000 2.545 300 G HA2 -0.186 3.775 3.960 0.002 0.000 0.216 300 G HA3 -0.186 3.775 3.960 0.002 0.000 0.216 300 G C -0.855 173.662 174.900 -0.637 0.000 1.314 300 G CA -0.720 44.151 45.100 -0.383 0.000 0.906 300 G HN 0.134 nan 8.290 nan 0.000 0.563 301 F N -0.478 119.540 119.950 0.114 0.000 2.715 301 F HA 0.850 5.378 4.527 0.001 0.000 0.318 301 F C 0.441 176.331 175.800 0.151 0.000 1.141 301 F CA -0.196 57.894 58.000 0.151 0.000 0.950 301 F CB 2.060 41.178 39.000 0.198 0.000 1.374 301 F HN 1.085 nan 8.300 nan 0.000 0.477 302 S N 1.449 117.412 115.700 0.438 0.000 2.584 302 S HA 0.566 5.037 4.470 0.002 0.000 0.282 302 S C -3.198 171.587 174.600 0.307 0.000 1.138 302 S CA -0.935 57.435 58.200 0.283 0.000 0.987 302 S CB 0.890 64.214 63.200 0.206 0.000 1.137 302 S HN 0.256 nan 8.310 nan 0.000 0.457 303 P HA 0.303 nan 4.420 nan 0.000 0.269 303 P C -0.660 176.791 177.300 0.251 0.000 1.209 303 P CA -0.228 62.989 63.100 0.194 0.000 0.776 303 P CB 0.377 32.214 31.700 0.227 0.000 0.876 304 N N 0.667 119.504 118.700 0.230 0.000 2.592 304 N HA 0.241 4.982 4.740 0.002 0.000 0.292 304 N C 0.447 176.112 175.510 0.258 0.000 1.260 304 N CA -0.839 52.376 53.050 0.275 0.000 0.910 304 N CB -0.130 38.518 38.487 0.269 0.000 1.257 304 N HN 0.175 nan 8.380 nan 0.000 0.569 305 F N 0.103 120.138 119.950 0.143 0.000 2.087 305 F HA -0.211 4.317 4.527 0.001 0.000 0.299 305 F C 2.212 178.073 175.800 0.102 0.000 1.100 305 F CA 2.046 60.113 58.000 0.112 0.000 1.226 305 F CB -0.088 38.970 39.000 0.096 0.000 0.983 305 F HN 0.700 nan 8.300 nan 0.000 0.479 306 E N 0.569 120.917 120.200 0.248 0.000 2.160 306 E HA -0.211 4.140 4.350 0.002 0.000 0.195 306 E C 1.817 178.431 176.600 0.022 0.000 0.991 306 E CA 1.792 58.269 56.400 0.128 0.000 0.810 306 E CB -0.496 29.290 29.700 0.143 0.000 0.742 306 E HN 0.464 nan 8.360 nan 0.000 0.466 307 D N -1.060 119.361 120.400 0.036 0.000 2.144 307 D HA -0.088 4.553 4.640 0.002 0.000 0.200 307 D C 1.824 178.098 176.300 -0.042 0.000 0.978 307 D CA 1.347 55.335 54.000 -0.021 0.000 0.833 307 D CB -0.459 40.333 40.800 -0.014 0.000 0.961 307 D HN 0.374 nan 8.370 nan 0.000 0.470 308 G N 0.983 109.795 108.800 0.021 0.000 2.402 308 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 308 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 308 G C 1.907 176.748 174.900 -0.097 0.000 1.162 308 G CA 0.541 45.672 45.100 0.052 0.000 0.777 308 G HN 0.186 nan 8.290 nan 0.000 0.539 309 V N 1.451 121.238 119.914 -0.210 0.000 2.233 309 V HA -0.196 3.925 4.120 0.002 0.000 0.247 309 V C 2.810 178.861 176.094 -0.071 0.000 1.050 309 V CA 1.839 64.045 62.300 -0.157 0.000 1.010 309 V CB -0.521 31.230 31.823 -0.119 0.000 0.637 309 V HN 0.399 nan 8.190 nan 0.000 0.444 310 I N 0.498 121.034 120.570 -0.056 0.000 2.248 310 I HA -0.292 3.878 4.170 0.002 0.000 0.248 310 I C 2.669 178.752 176.117 -0.056 0.000 1.107 310 I CA 1.544 62.817 61.300 -0.045 0.000 1.373 310 I CB -0.703 37.273 38.000 -0.041 0.000 1.055 310 I HN 0.319 nan 8.210 nan 0.000 0.418 311 A N 0.865 123.640 122.820 -0.075 0.000 1.883 311 A HA -0.237 4.084 4.320 0.002 0.000 0.217 311 A C 2.276 179.846 177.584 -0.024 0.000 1.186 311 A CA 1.781 53.772 52.037 -0.076 0.000 0.624 311 A CB -0.854 18.087 19.000 -0.097 0.000 0.822 311 A HN 0.394 nan 8.150 nan 0.000 0.444 312 L N 0.153 121.369 121.223 -0.012 0.000 2.093 312 L HA -0.123 4.218 4.340 0.002 0.000 0.208 312 L C 2.173 179.034 176.870 -0.015 0.000 1.085 312 L CA 2.239 57.076 54.840 -0.004 0.000 0.755 312 L CB -0.641 41.411 42.059 -0.012 0.000 0.904 312 L HN 0.528 nan 8.230 nan 0.000 0.435 313 E N -0.502 119.682 120.200 -0.025 0.000 2.077 313 E HA -0.233 4.118 4.350 0.002 0.000 0.193 313 E C 2.252 178.828 176.600 -0.041 0.000 0.989 313 E CA 1.529 57.913 56.400 -0.028 0.000 0.800 313 E CB -0.295 29.390 29.700 -0.025 0.000 0.746 313 E HN 0.518 nan 8.360 nan 0.000 0.452 314 L N 0.660 121.857 121.223 -0.044 0.000 2.046 314 L HA -0.182 4.159 4.340 0.002 0.000 0.208 314 L C 2.668 179.491 176.870 -0.078 0.000 1.077 314 L CA 0.951 55.757 54.840 -0.058 0.000 0.747 314 L CB -0.609 41.421 42.059 -0.049 0.000 0.896 314 L HN 0.141 nan 8.230 nan 0.000 0.432 315 A N 0.655 123.452 122.820 -0.039 0.000 1.865 315 A HA -0.242 4.079 4.320 0.002 0.000 0.217 315 A C 2.061 179.594 177.584 -0.084 0.000 1.191 315 A CA 2.118 54.146 52.037 -0.014 0.000 0.623 315 A CB -0.698 18.342 19.000 0.066 0.000 0.826 315 A HN 0.457 nan 8.150 nan 0.000 0.444 316 N N 0.442 119.114 118.700 -0.047 0.000 2.149 316 N HA -0.134 4.607 4.740 0.002 0.000 0.188 316 N C 1.874 177.321 175.510 -0.105 0.000 1.019 316 N CA 1.564 54.583 53.050 -0.051 0.000 0.857 316 N CB -0.630 37.842 38.487 -0.024 0.000 0.997 316 N HN 0.506 nan 8.380 nan 0.000 0.426 317 A N 0.829 123.581 122.820 -0.113 0.000 1.902 317 A HA -0.149 4.172 4.320 0.002 0.000 0.217 317 A C 2.705 180.161 177.584 -0.214 0.000 1.181 317 A CA 1.309 53.272 52.037 -0.124 0.000 0.623 317 A CB -1.040 17.902 19.000 -0.097 0.000 0.818 317 A HN 0.426 nan 8.150 nan 0.000 0.443 318 C N -1.393 117.699 119.300 -0.347 0.000 2.413 318 C HA -0.093 4.368 4.460 0.002 0.000 0.276 318 C C 2.528 177.042 174.990 -0.794 0.000 1.236 318 C CA 1.170 59.802 59.018 -0.644 0.000 1.735 318 C CB -1.462 25.668 27.740 -1.018 0.000 2.031 318 C HN 0.674 nan 8.230 nan 0.000 0.474 319 L N 1.602 122.398 121.223 -0.712 0.000 2.012 319 L HA -0.179 4.162 4.340 0.002 0.000 0.210 319 L C 2.563 179.388 176.870 -0.074 0.000 1.073 319 L CA 2.404 57.106 54.840 -0.230 0.000 0.748 319 L CB -1.030 41.055 42.059 0.043 0.000 0.891 319 L HN 0.489 nan 8.230 nan 0.000 0.431 320 E N -1.536 118.606 120.200 -0.097 0.000 2.118 320 E HA -0.265 4.086 4.350 0.002 0.000 0.195 320 E C 2.228 178.801 176.600 -0.045 0.000 0.992 320 E CA 1.414 57.786 56.400 -0.047 0.000 0.804 320 E CB -0.230 29.440 29.700 -0.051 0.000 0.741 320 E HN 0.548 nan 8.360 nan 0.000 0.458 321 S N -0.667 114.977 115.700 -0.095 0.000 2.387 321 S HA -0.037 4.434 4.470 0.002 0.000 0.226 321 S C 1.973 176.552 174.600 -0.036 0.000 1.026 321 S CA 1.015 59.172 58.200 -0.073 0.000 0.972 321 S CB -0.230 62.905 63.200 -0.108 0.000 0.814 321 S HN 0.455 nan 8.310 nan 0.000 0.477 322 A N 0.922 123.726 122.820 -0.027 0.000 1.930 322 A HA -0.075 4.246 4.320 0.002 0.000 0.217 322 A C 2.108 179.768 177.584 0.127 0.000 1.175 322 A CA 1.423 53.495 52.037 0.059 0.000 0.627 322 A CB -0.606 18.506 19.000 0.187 0.000 0.815 322 A HN 0.713 nan 8.150 nan 0.000 0.443 323 Q N -0.679 119.203 119.800 0.137 0.000 2.123 323 Q HA -0.092 4.249 4.340 0.002 0.000 0.199 323 Q C 2.147 178.189 176.000 0.070 0.000 0.966 323 Q CA 1.768 57.648 55.803 0.127 0.000 0.845 323 Q CB -0.313 28.487 28.738 0.103 0.000 0.907 323 Q HN 0.847 nan 8.270 nan 0.000 0.439 324 T N -3.598 110.981 114.554 0.041 0.000 3.051 324 T HA 0.220 4.571 4.350 0.002 0.000 0.255 324 T C 1.420 176.130 174.700 0.018 0.000 1.085 324 T CA 0.489 62.603 62.100 0.023 0.000 1.109 324 T CB 0.318 69.191 68.868 0.009 0.000 0.921 324 T HN 0.405 nan 8.240 nan 0.000 0.488 325 G N 2.264 111.074 108.800 0.016 0.000 2.198 325 G HA2 -0.217 3.744 3.960 0.002 0.000 0.257 325 G HA3 -0.217 3.744 3.960 0.002 0.000 0.257 325 G C -0.086 174.813 174.900 -0.003 0.000 1.042 325 G CA -0.003 45.101 45.100 0.007 0.000 0.791 325 G HN 0.800 nan 8.290 nan 0.000 0.502 326 R N -0.755 119.739 120.500 -0.009 0.000 2.771 326 R HA 0.599 4.940 4.340 0.002 0.000 0.274 326 R C -0.461 175.825 176.300 -0.023 0.000 0.987 326 R CA -0.802 55.291 56.100 -0.013 0.000 0.908 326 R CB 0.972 31.267 30.300 -0.009 0.000 1.213 326 R HN 0.102 nan 8.270 nan 0.000 0.468 327 T N 1.464 116.005 114.554 -0.022 0.000 2.901 327 T HA 0.177 4.528 4.350 0.002 0.000 0.301 327 T C 0.179 174.861 174.700 -0.029 0.000 1.012 327 T CA -0.201 61.883 62.100 -0.028 0.000 1.135 327 T CB 0.819 69.674 68.868 -0.022 0.000 0.936 327 T HN 0.161 nan 8.240 nan 0.000 0.539 328 V N 3.861 123.752 119.914 -0.038 0.000 2.435 328 V HA 0.346 4.467 4.120 0.002 0.000 0.290 328 V C 0.476 176.551 176.094 -0.031 0.000 1.030 328 V CA -0.808 61.470 62.300 -0.036 0.000 0.881 328 V CB 1.816 33.609 31.823 -0.050 0.000 0.983 328 V HN 0.970 nan 8.190 nan 0.000 0.445 329 T N 6.043 120.583 114.554 -0.024 0.000 2.744 329 T HA 0.404 4.755 4.350 0.002 0.000 0.291 329 T C 1.298 175.986 174.700 -0.019 0.000 0.957 329 T CA -0.379 61.709 62.100 -0.019 0.000 1.002 329 T CB 1.166 70.026 68.868 -0.014 0.000 0.919 329 T HN 0.412 nan 8.240 nan 0.000 0.468 330 L N 2.236 123.448 121.223 -0.019 0.000 2.056 330 L HA 0.022 4.363 4.340 0.002 0.000 0.207 330 L C 0.865 177.728 176.870 -0.011 0.000 1.078 330 L CA 1.009 55.839 54.840 -0.018 0.000 0.749 330 L CB -0.028 42.020 42.059 -0.018 0.000 0.901 330 L HN 0.572 nan 8.230 nan 0.000 0.433 331 N N 0.238 118.933 118.700 -0.008 0.000 2.664 331 N HA 0.254 4.994 4.740 0.002 0.000 0.257 331 N C -2.375 173.133 175.510 -0.004 0.000 1.108 331 N CA -0.841 52.206 53.050 -0.005 0.000 0.822 331 N CB 1.183 39.669 38.487 -0.002 0.000 1.199 331 N HN 0.035 nan 8.380 nan 0.000 0.529 332 P HA 0.168 nan 4.420 nan 0.000 0.263 332 P C 0.326 177.625 177.300 -0.002 0.000 1.195 332 P CA 0.174 63.272 63.100 -0.004 0.000 0.762 332 P CB 0.546 32.244 31.700 -0.004 0.000 0.799 333 A N 0.000 122.819 122.820 -0.002 0.000 2.254 333 A HA 0.000 4.321 4.320 0.002 0.000 0.244 333 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 333 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486