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 3dr3_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMLNTLIVGA SGYAGAELVT YVNRHPHMNI TALTVSAQSN DAGKLISDLH DATA SEQUENCE PQLKGIVELP LQPMSDISEF SPGVDVVFLA TAHEVSHDLA PQFLEAGCVV DATA SEQUENCE FDLSGAFRVN DATFYEKYYG FTHQYPELLE QAAYGLAEWC GNKLKEANLI DATA SEQUENCE AVPGCYPTAA QLALKPLIDA DLLDLNQWPV INATSGVSGA GRKAAISNSF DATA SEQUENCE CEVSLQPYGV FTHRHQPEIA THLGADVIFT PHLGNFPRGI LETITCRLKS DATA SEQUENCE GVTQAQVAQA LQQAYAHKPL VRLYDKGVPA LKNVVGLPFC DIGFAVQGEH DATA SEQUENCE LIIVATEDNL LKGAAAQAVQ CANIRFGYAE TQSLI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.623 177.584 0.064 0.000 1.274 0 A CA 0.000 52.066 52.037 0.048 0.000 0.836 0 A CB 0.000 19.025 19.000 0.042 0.000 0.831 1 M N 2.307 121.931 119.600 0.039 0.000 2.530 1 M HA 0.506 4.988 4.480 0.002 0.000 0.307 1 M C -0.927 175.362 176.300 -0.019 0.000 1.161 1 M CA -0.541 54.773 55.300 0.024 0.000 0.903 1 M CB 2.042 34.650 32.600 0.013 0.000 1.711 1 M HN 0.603 nan 8.290 nan 0.000 0.451 2 L N 2.622 123.805 121.223 -0.067 0.000 2.281 2 L HA 0.285 4.626 4.340 0.002 0.000 0.285 2 L C -0.077 176.734 176.870 -0.099 0.000 1.074 2 L CA -0.696 54.063 54.840 -0.135 0.000 0.817 2 L CB 0.167 42.053 42.059 -0.288 0.000 1.168 2 L HN 0.593 nan 8.230 nan 0.000 0.434 3 N N 1.972 120.633 118.700 -0.066 0.000 2.468 3 N HA 0.159 4.901 4.740 0.002 0.000 0.265 3 N C -0.522 174.961 175.510 -0.046 0.000 1.199 3 N CA 0.250 53.279 53.050 -0.034 0.000 0.928 3 N CB 0.977 39.461 38.487 -0.006 0.000 1.059 3 N HN 0.493 nan 8.380 nan 0.000 0.467 4 T N 2.624 117.165 114.554 -0.022 0.000 2.840 4 T HA 0.333 4.685 4.350 0.002 0.000 0.287 4 T C -0.456 174.254 174.700 0.017 0.000 0.991 4 T CA -0.553 61.543 62.100 -0.008 0.000 0.964 4 T CB 1.228 70.118 68.868 0.038 0.000 0.954 4 T HN 0.200 nan 8.240 nan 0.000 0.438 5 L N 4.776 125.991 121.223 -0.014 0.000 2.295 5 L HA 0.684 5.025 4.340 0.002 0.000 0.285 5 L C -1.111 175.748 176.870 -0.018 0.000 1.035 5 L CA -0.504 54.313 54.840 -0.038 0.000 0.806 5 L CB 0.580 42.571 42.059 -0.114 0.000 1.214 5 L HN 0.632 nan 8.230 nan 0.000 0.426 6 I N 6.002 126.562 120.570 -0.018 0.000 2.382 6 I HA 0.350 4.521 4.170 0.002 0.000 0.285 6 I C -0.738 175.343 176.117 -0.059 0.000 1.007 6 I CA -0.716 60.593 61.300 0.014 0.000 1.142 6 I CB 1.642 39.652 38.000 0.017 0.000 1.289 6 I HN 0.256 nan 8.210 nan 0.000 0.453 7 V N 5.138 125.015 119.914 -0.062 0.000 2.481 7 V HA 0.547 4.668 4.120 0.002 0.000 0.286 7 V C 1.054 177.137 176.094 -0.019 0.000 1.042 7 V CA -0.087 62.169 62.300 -0.074 0.000 0.928 7 V CB 1.114 32.891 31.823 -0.077 0.000 0.986 7 V HN 1.060 nan 8.190 nan 0.000 0.462 8 G N 3.811 112.597 108.800 -0.024 0.000 2.160 8 G HA2 -0.180 3.782 3.960 0.002 0.000 0.244 8 G HA3 -0.180 3.782 3.960 0.002 0.000 0.244 8 G C 0.903 175.796 174.900 -0.013 0.000 1.022 8 G CA 0.469 45.566 45.100 -0.005 0.000 0.741 8 G HN 1.376 nan 8.290 nan 0.000 0.508 9 A N 0.220 123.024 122.820 -0.027 0.000 2.070 9 A HA 0.196 4.518 4.320 0.002 0.000 0.220 9 A C 2.577 180.154 177.584 -0.012 0.000 1.159 9 A CA 2.497 54.514 52.037 -0.033 0.000 0.656 9 A CB -0.476 18.501 19.000 -0.038 0.000 0.800 9 A HN 1.821 nan 8.150 nan 0.000 0.453 10 S N -0.700 115.016 115.700 0.027 0.000 2.562 10 S HA 0.301 4.772 4.470 0.002 0.000 0.221 10 S C 1.150 175.843 174.600 0.155 0.000 0.975 10 S CA 0.352 58.626 58.200 0.124 0.000 0.918 10 S CB -0.592 62.646 63.200 0.064 0.000 0.772 10 S HN 0.655 nan 8.310 nan 0.000 0.531 11 G N -0.098 108.709 108.800 0.012 0.000 2.621 11 G HA2 0.403 4.365 3.960 0.002 0.000 0.271 11 G HA3 0.403 4.365 3.960 0.002 0.000 0.271 11 G C 0.168 175.046 174.900 -0.036 0.000 1.236 11 G CA -0.506 44.551 45.100 -0.072 0.000 0.958 11 G HN 0.192 nan 8.290 nan 0.000 0.512 12 Y N 0.268 120.587 120.300 0.031 0.000 2.184 12 Y HA -0.003 4.548 4.550 0.003 0.000 0.290 12 Y C 3.055 178.897 175.900 -0.097 0.000 1.129 12 Y CA 0.968 59.051 58.100 -0.028 0.000 1.144 12 Y CB -1.014 37.464 38.460 0.029 0.000 0.995 12 Y HN 0.435 nan 8.280 nan 0.000 0.513 13 A N 0.148 123.035 122.820 0.111 0.000 1.902 13 A HA -0.099 4.223 4.320 0.002 0.000 0.217 13 A C 2.651 180.208 177.584 -0.046 0.000 1.181 13 A CA 1.786 53.842 52.037 0.032 0.000 0.623 13 A CB -1.470 17.568 19.000 0.064 0.000 0.818 13 A HN 0.459 nan 8.150 nan 0.000 0.443 14 G N -0.361 108.407 108.800 -0.053 0.000 2.440 14 G HA2 -0.056 3.905 3.960 0.002 0.000 0.218 14 G HA3 -0.056 3.905 3.960 0.002 0.000 0.218 14 G C 1.755 176.553 174.900 -0.170 0.000 1.154 14 G CA 1.577 46.621 45.100 -0.093 0.000 0.767 14 G HN 0.838 nan 8.290 nan 0.000 0.552 15 A N 0.582 123.238 122.820 -0.272 0.000 1.940 15 A HA -0.039 4.283 4.320 0.002 0.000 0.219 15 A C 2.265 179.678 177.584 -0.284 0.000 1.176 15 A CA 2.035 53.841 52.037 -0.386 0.000 0.631 15 A CB -0.261 18.262 19.000 -0.796 0.000 0.814 15 A HN 0.303 nan 8.150 nan 0.000 0.446 16 E N 0.019 120.066 120.200 -0.254 0.000 2.107 16 E HA -0.066 4.286 4.350 0.002 0.000 0.191 16 E C 2.046 178.442 176.600 -0.339 0.000 0.982 16 E CA 0.618 56.823 56.400 -0.326 0.000 0.809 16 E CB -0.484 29.067 29.700 -0.249 0.000 0.756 16 E HN 0.676 nan 8.360 nan 0.000 0.459 17 L N 0.422 121.510 121.223 -0.226 0.000 2.017 17 L HA -0.184 4.157 4.340 0.002 0.000 0.208 17 L C 2.503 179.243 176.870 -0.216 0.000 1.073 17 L CA 0.886 55.574 54.840 -0.254 0.000 0.745 17 L CB -0.600 41.244 42.059 -0.358 0.000 0.894 17 L HN -0.007 nan 8.230 nan 0.000 0.432 18 V N -0.409 119.395 119.914 -0.183 0.000 2.282 18 V HA -0.360 3.761 4.120 0.002 0.000 0.249 18 V C 2.542 178.561 176.094 -0.126 0.000 1.057 18 V CA 2.513 64.736 62.300 -0.129 0.000 1.032 18 V CB -1.063 30.693 31.823 -0.110 0.000 0.645 18 V HN 0.523 nan 8.190 nan 0.000 0.447 19 T N -1.214 113.223 114.554 -0.196 0.000 2.684 19 T HA -0.226 4.125 4.350 0.002 0.000 0.267 19 T C 1.747 176.365 174.700 -0.137 0.000 1.036 19 T CA 2.111 64.083 62.100 -0.214 0.000 1.148 19 T CB -0.417 68.239 68.868 -0.354 0.000 0.863 19 T HN 0.543 nan 8.240 nan 0.000 0.436 20 Y N 0.403 120.630 120.300 -0.121 0.000 2.220 20 Y HA -0.071 4.480 4.550 0.002 0.000 0.291 20 Y C 2.709 178.572 175.900 -0.063 0.000 1.129 20 Y CA 0.151 58.188 58.100 -0.105 0.000 1.161 20 Y CB -0.201 38.175 38.460 -0.141 0.000 0.997 20 Y HN -0.020 nan 8.280 nan 0.000 0.522 21 V N 0.360 120.318 119.914 0.074 0.000 2.358 21 V HA -0.301 3.820 4.120 0.002 0.000 0.246 21 V C 1.939 178.053 176.094 0.034 0.000 1.047 21 V CA 2.060 64.380 62.300 0.034 0.000 1.035 21 V CB -0.761 31.047 31.823 -0.024 0.000 0.658 21 V HN 0.447 nan 8.190 nan 0.000 0.452 22 N N 0.653 119.355 118.700 0.003 0.000 2.061 22 N HA -0.259 4.483 4.740 0.002 0.000 0.193 22 N C 1.958 177.469 175.510 0.002 0.000 1.030 22 N CA 1.956 55.002 53.050 -0.006 0.000 0.856 22 N CB -0.267 38.206 38.487 -0.025 0.000 1.023 22 N HN 0.331 nan 8.380 nan 0.000 0.424 23 R N -0.769 119.739 120.500 0.014 0.000 2.148 23 R HA -0.059 4.283 4.340 0.002 0.000 0.223 23 R C 0.318 176.608 176.300 -0.017 0.000 1.088 23 R CA 0.330 56.428 56.100 -0.002 0.000 0.985 23 R CB -0.272 30.040 30.300 0.020 0.000 0.880 23 R HN 0.373 nan 8.270 nan 0.000 0.451 24 H N 0.891 119.910 119.070 -0.086 0.000 2.929 24 H HA 0.032 4.590 4.556 0.003 0.000 0.317 24 H C -1.859 173.329 175.328 -0.234 0.000 1.031 24 H CA -1.831 54.125 56.048 -0.153 0.000 1.466 24 H CB 1.665 31.351 29.762 -0.127 0.000 1.482 24 H HN 0.003 nan 8.280 nan 0.000 0.561 25 P HA -0.037 nan 4.420 nan 0.000 0.226 25 P C 0.089 177.150 177.300 -0.399 0.000 1.153 25 P CA 1.347 64.216 63.100 -0.386 0.000 0.777 25 P CB 0.219 31.506 31.700 -0.689 0.000 0.794 26 H N -2.681 116.428 119.070 0.064 0.000 2.592 26 H HA 0.378 4.936 4.556 0.002 0.000 0.279 26 H C 0.487 175.669 175.328 -0.243 0.000 1.089 26 H CA -0.201 55.729 56.048 -0.197 0.000 1.150 26 H CB 0.025 29.414 29.762 -0.622 0.000 1.575 26 H HN 0.058 nan 8.280 nan 0.000 0.547 27 M N 1.211 120.734 119.600 -0.128 0.000 2.501 27 M HA 0.300 4.781 4.480 0.002 0.000 0.293 27 M C -1.159 175.101 176.300 -0.068 0.000 1.192 27 M CA -1.008 54.199 55.300 -0.156 0.000 0.886 27 M CB 2.480 34.912 32.600 -0.280 0.000 1.710 27 M HN 0.166 nan 8.290 nan 0.000 0.457 28 N N 1.073 119.745 118.700 -0.047 0.000 2.732 28 N HA 0.684 5.426 4.740 0.002 0.000 0.259 28 N C -1.691 173.813 175.510 -0.009 0.000 1.402 28 N CA -0.823 52.215 53.050 -0.021 0.000 0.829 28 N CB 1.161 39.640 38.487 -0.014 0.000 1.495 28 N HN 0.643 nan 8.380 nan 0.000 0.511 29 I N 0.724 121.295 120.570 0.002 0.000 2.342 29 I HA 0.213 4.384 4.170 0.002 0.000 0.291 29 I C 1.250 177.382 176.117 0.025 0.000 1.010 29 I CA -0.545 60.763 61.300 0.013 0.000 1.308 29 I CB 1.527 39.532 38.000 0.009 0.000 1.400 29 I HN 0.858 nan 8.210 nan 0.000 0.488 30 T N 2.443 117.020 114.554 0.038 0.000 2.894 30 T HA 0.323 4.674 4.350 0.002 0.000 0.258 30 T C 0.626 175.382 174.700 0.093 0.000 1.043 30 T CA 0.383 62.523 62.100 0.066 0.000 1.141 30 T CB 0.261 69.180 68.868 0.086 0.000 0.873 30 T HN 0.667 nan 8.240 nan 0.000 0.449 31 A N 0.186 123.054 122.820 0.080 0.000 2.612 31 A HA 0.695 5.017 4.320 0.002 0.000 0.293 31 A C -1.790 175.779 177.584 -0.026 0.000 1.075 31 A CA -1.033 51.044 52.037 0.067 0.000 0.680 31 A CB 0.985 20.090 19.000 0.174 0.000 1.279 31 A HN 0.370 nan 8.150 nan 0.000 0.411 32 L N 1.838 123.031 121.223 -0.049 0.000 2.325 32 L HA 0.665 5.007 4.340 0.002 0.000 0.281 32 L C 0.348 177.132 176.870 -0.143 0.000 1.004 32 L CA -0.552 54.240 54.840 -0.080 0.000 0.823 32 L CB 2.011 44.050 42.059 -0.033 0.000 1.236 32 L HN 0.917 nan 8.230 nan 0.000 0.415 33 T N 0.365 114.799 114.554 -0.200 0.000 2.918 33 T HA 0.802 5.153 4.350 0.002 0.000 0.286 33 T C -0.129 174.501 174.700 -0.117 0.000 1.026 33 T CA -0.672 61.280 62.100 -0.246 0.000 1.031 33 T CB 2.131 70.728 68.868 -0.452 0.000 1.046 33 T HN 0.367 nan 8.240 nan 0.000 0.479 34 V N -0.564 119.302 119.914 -0.080 0.000 3.181 34 V HA 0.873 4.995 4.120 0.002 0.000 0.314 34 V C 0.426 176.509 176.094 -0.018 0.000 1.173 34 V CA -0.969 61.310 62.300 -0.034 0.000 1.052 34 V CB 1.101 32.915 31.823 -0.014 0.000 1.123 34 V HN 1.268 nan 8.190 nan 0.000 0.454 35 S N 0.389 116.088 115.700 -0.002 0.000 2.593 35 S HA 0.513 4.984 4.470 0.002 0.000 0.269 35 S C 1.413 176.026 174.600 0.022 0.000 1.334 35 S CA 0.081 58.289 58.200 0.012 0.000 1.015 35 S CB 0.968 64.174 63.200 0.009 0.000 0.912 35 S HN 1.892 nan 8.310 nan 0.000 0.541 36 A N 1.311 124.151 122.820 0.034 0.000 1.903 36 A HA -0.152 4.169 4.320 0.002 0.000 0.219 36 A C 1.871 179.474 177.584 0.032 0.000 1.191 36 A CA 1.507 53.570 52.037 0.042 0.000 0.638 36 A CB -0.675 18.350 19.000 0.042 0.000 0.823 36 A HN 0.830 nan 8.150 nan 0.000 0.451 37 Q N 0.046 119.859 119.800 0.022 0.000 2.201 37 Q HA 0.226 4.568 4.340 0.002 0.000 0.236 37 Q C 0.136 176.143 176.000 0.012 0.000 0.857 37 Q CA 0.063 55.876 55.803 0.017 0.000 1.025 37 Q CB -0.246 28.500 28.738 0.014 0.000 1.124 37 Q HN 0.470 nan 8.270 nan 0.000 0.473 38 S N 1.397 117.105 115.700 0.012 0.000 2.549 38 S HA 0.081 4.553 4.470 0.002 0.000 0.283 38 S C 1.113 175.716 174.600 0.004 0.000 1.320 38 S CA -0.315 57.888 58.200 0.005 0.000 1.058 38 S CB 0.475 63.677 63.200 0.002 0.000 0.882 38 S HN 0.265 nan 8.310 nan 0.000 0.498 39 N N 3.128 121.827 118.700 -0.001 0.000 2.512 39 N HA -0.053 4.688 4.740 0.002 0.000 0.183 39 N C 0.065 175.573 175.510 -0.003 0.000 1.073 39 N CA 0.623 53.672 53.050 -0.002 0.000 0.911 39 N CB 0.006 38.490 38.487 -0.006 0.000 0.964 39 N HN 0.642 nan 8.380 nan 0.000 0.447 40 D N 0.530 120.927 120.400 -0.005 0.000 2.369 40 D HA 0.101 4.743 4.640 0.002 0.000 0.211 40 D C 0.398 176.700 176.300 0.003 0.000 1.077 40 D CA -0.042 53.954 54.000 -0.006 0.000 0.842 40 D CB 0.248 41.040 40.800 -0.013 0.000 0.947 40 D HN 0.061 nan 8.370 nan 0.000 0.509 41 A N 0.259 123.085 122.820 0.009 0.000 2.566 41 A HA 0.384 4.706 4.320 0.002 0.000 0.245 41 A C 1.633 179.229 177.584 0.021 0.000 1.056 41 A CA 1.001 53.049 52.037 0.019 0.000 0.757 41 A CB -0.096 18.919 19.000 0.026 0.000 0.979 41 A HN 0.360 nan 8.150 nan 0.000 0.508 42 G N 2.033 110.849 108.800 0.026 0.000 2.241 42 G HA2 -0.248 3.714 3.960 0.002 0.000 0.244 42 G HA3 -0.248 3.714 3.960 0.002 0.000 0.244 42 G C 0.415 175.326 174.900 0.018 0.000 0.998 42 G CA 0.595 45.710 45.100 0.025 0.000 0.621 42 G HN 0.879 nan 8.290 nan 0.000 0.519 43 K N 0.713 121.121 120.400 0.012 0.000 2.319 43 K HA 0.511 4.832 4.320 0.002 0.000 0.265 43 K C 0.877 177.485 176.600 0.013 0.000 1.000 43 K CA -0.321 55.971 56.287 0.007 0.000 0.943 43 K CB 0.795 33.294 32.500 -0.002 0.000 0.950 43 K HN 0.286 nan 8.250 nan 0.000 0.485 44 L N 2.657 123.887 121.223 0.012 0.000 2.436 44 L HA 0.047 4.388 4.340 0.002 0.000 0.265 44 L C 1.827 178.713 176.870 0.028 0.000 1.168 44 L CA -0.264 54.587 54.840 0.019 0.000 0.815 44 L CB 0.235 42.303 42.059 0.016 0.000 1.109 44 L HN 0.658 nan 8.230 nan 0.000 0.462 45 I N 1.644 122.239 120.570 0.042 0.000 2.208 45 I HA -0.289 3.883 4.170 0.002 0.000 0.245 45 I C 2.441 178.620 176.117 0.103 0.000 1.097 45 I CA 2.050 63.399 61.300 0.082 0.000 1.363 45 I CB -0.005 38.033 38.000 0.063 0.000 1.051 45 I HN 0.823 nan 8.210 nan 0.000 0.413 46 S N -0.749 114.986 115.700 0.058 0.000 2.515 46 S HA -0.094 4.378 4.470 0.002 0.000 0.231 46 S C 1.608 176.221 174.600 0.022 0.000 0.987 46 S CA 0.799 59.028 58.200 0.049 0.000 0.936 46 S CB -0.609 62.608 63.200 0.028 0.000 0.766 46 S HN 0.476 nan 8.310 nan 0.000 0.528 47 D N 1.761 122.164 120.400 0.006 0.000 2.123 47 D HA 0.047 4.689 4.640 0.002 0.000 0.200 47 D C 1.647 177.911 176.300 -0.060 0.000 0.976 47 D CA 0.781 54.770 54.000 -0.019 0.000 0.831 47 D CB -0.244 40.545 40.800 -0.017 0.000 0.974 47 D HN 0.333 nan 8.370 nan 0.000 0.469 48 L N -0.405 120.756 121.223 -0.103 0.000 2.209 48 L HA -0.002 4.339 4.340 0.002 0.000 0.207 48 L C 0.294 176.850 176.870 -0.522 0.000 1.094 48 L CA 1.161 55.823 54.840 -0.296 0.000 0.790 48 L CB -0.274 41.569 42.059 -0.361 0.000 0.932 48 L HN 0.041 nan 8.230 nan 0.000 0.447 49 H N -2.087 117.000 119.070 0.028 0.000 2.569 49 H HA 0.238 4.795 4.556 0.002 0.000 0.247 49 H C -1.912 173.421 175.328 0.008 0.000 1.346 49 H CA -1.514 54.552 56.048 0.030 0.000 1.502 49 H CB 0.517 30.297 29.762 0.031 0.000 1.512 49 H HN -0.111 nan 8.280 nan 0.000 0.502 50 P HA -0.195 nan 4.420 nan 0.000 0.228 50 P C 1.680 178.999 177.300 0.031 0.000 1.151 50 P CA 0.717 63.837 63.100 0.033 0.000 0.770 50 P CB 0.380 32.087 31.700 0.012 0.000 0.786 51 Q N 0.004 119.829 119.800 0.042 0.000 2.291 51 Q HA -0.131 4.210 4.340 0.002 0.000 0.206 51 Q C 1.510 177.513 176.000 0.005 0.000 0.976 51 Q CA 1.462 57.275 55.803 0.016 0.000 0.875 51 Q CB -1.153 27.589 28.738 0.006 0.000 0.927 51 Q HN 0.334 nan 8.270 nan 0.000 0.450 52 L N 0.780 122.015 121.223 0.021 0.000 2.558 52 L HA 0.168 4.510 4.340 0.002 0.000 0.225 52 L C 1.173 178.047 176.870 0.007 0.000 1.128 52 L CA -0.197 54.646 54.840 0.005 0.000 0.868 52 L CB -0.045 42.021 42.059 0.012 0.000 1.006 52 L HN 0.084 nan 8.230 nan 0.000 0.454 53 K N 0.979 121.385 120.400 0.011 0.000 2.530 53 K HA 0.008 4.330 4.320 0.002 0.000 0.280 53 K C 1.224 177.824 176.600 -0.000 0.000 1.004 53 K CA 0.990 57.281 56.287 0.006 0.000 1.071 53 K CB 0.206 32.709 32.500 0.005 0.000 0.876 53 K HN 0.235 nan 8.250 nan 0.000 0.487 54 G N 3.532 112.332 108.800 -0.000 0.000 2.189 54 G HA2 -0.277 3.684 3.960 0.002 0.000 0.267 54 G HA3 -0.277 3.684 3.960 0.002 0.000 0.267 54 G C 0.614 175.510 174.900 -0.007 0.000 0.975 54 G CA 0.702 45.800 45.100 -0.003 0.000 0.644 54 G HN 0.651 nan 8.290 nan 0.000 0.537 55 I N -1.256 119.309 120.570 -0.008 0.000 3.393 55 I HA 0.289 4.461 4.170 0.002 0.000 0.250 55 I C 0.464 176.573 176.117 -0.013 0.000 1.122 55 I CA 0.343 61.634 61.300 -0.014 0.000 1.484 55 I CB 0.554 38.541 38.000 -0.021 0.000 1.468 55 I HN -0.012 nan 8.210 nan 0.000 0.461 56 V N 1.609 121.516 119.914 -0.011 0.000 2.577 56 V HA 0.301 4.422 4.120 0.002 0.000 0.303 56 V C -0.513 175.582 176.094 0.003 0.000 1.042 56 V CA -0.429 61.866 62.300 -0.008 0.000 0.872 56 V CB 1.652 33.465 31.823 -0.017 0.000 0.998 56 V HN 0.279 nan 8.190 nan 0.000 0.423 57 E N 3.734 123.938 120.200 0.006 0.000 2.968 57 E HA 0.283 4.635 4.350 0.002 0.000 0.202 57 E C -0.598 176.012 176.600 0.015 0.000 0.979 57 E CA -0.403 56.004 56.400 0.012 0.000 1.192 57 E CB 1.135 30.841 29.700 0.009 0.000 1.059 57 E HN 0.505 nan 8.360 nan 0.000 0.470 58 L N 3.336 124.568 121.223 0.015 0.000 2.485 58 L HA 0.084 4.425 4.340 0.002 0.000 0.275 58 L C -1.939 174.945 176.870 0.024 0.000 1.207 58 L CA -0.992 53.860 54.840 0.020 0.000 0.855 58 L CB -0.126 41.944 42.059 0.018 0.000 1.114 58 L HN -0.031 nan 8.230 nan 0.000 0.485 59 P HA 0.137 nan 4.420 nan 0.000 0.274 59 P C -0.968 176.350 177.300 0.030 0.000 1.231 59 P CA -0.388 62.730 63.100 0.031 0.000 0.790 59 P CB 0.647 32.369 31.700 0.037 0.000 0.951 60 L N 2.395 123.633 121.223 0.024 0.000 2.281 60 L HA 0.259 4.600 4.340 0.002 0.000 0.285 60 L C 0.978 177.862 176.870 0.023 0.000 1.074 60 L CA -0.115 54.732 54.840 0.011 0.000 0.817 60 L CB 0.056 42.120 42.059 0.010 0.000 1.168 60 L HN 0.239 nan 8.230 nan 0.000 0.434 61 Q N 5.485 125.293 119.800 0.014 0.000 2.271 61 Q HA 0.405 4.746 4.340 0.002 0.000 0.258 61 Q C -2.360 173.664 176.000 0.040 0.000 0.936 61 Q CA -2.063 53.787 55.803 0.078 0.000 0.909 61 Q CB 1.922 30.785 28.738 0.209 0.000 1.253 61 Q HN 0.330 nan 8.270 nan 0.000 0.440 62 P HA 0.065 nan 4.420 nan 0.000 0.276 62 P C -1.145 176.253 177.300 0.163 0.000 1.230 62 P CA -0.075 63.074 63.100 0.081 0.000 0.776 62 P CB 0.745 32.492 31.700 0.079 0.000 0.888 63 M N 3.437 123.102 119.600 0.109 0.000 2.243 63 M HA 0.269 4.750 4.480 0.002 0.000 0.324 63 M C 0.404 176.798 176.300 0.158 0.000 1.031 63 M CA -0.144 55.290 55.300 0.222 0.000 0.949 63 M CB 1.712 34.335 32.600 0.039 0.000 1.615 63 M HN 0.393 nan 8.290 nan 0.000 0.430 64 S N 1.988 117.790 115.700 0.171 0.000 2.877 64 S HA 0.203 4.675 4.470 0.002 0.000 0.230 64 S C 0.179 174.827 174.600 0.080 0.000 0.999 64 S CA -0.089 58.169 58.200 0.096 0.000 0.866 64 S CB -0.125 63.115 63.200 0.066 0.000 0.819 64 S HN 0.735 nan 8.310 nan 0.000 0.607 65 D N 1.821 122.267 120.400 0.076 0.000 2.280 65 D HA 0.312 4.953 4.640 0.002 0.000 0.243 65 D C 1.074 177.412 176.300 0.063 0.000 1.129 65 D CA -0.669 53.349 54.000 0.030 0.000 0.848 65 D CB 0.976 41.775 40.800 -0.002 0.000 1.107 65 D HN 0.438 nan 8.370 nan 0.000 0.471 66 I N 1.489 122.050 120.570 -0.016 0.000 2.916 66 I HA -0.080 4.091 4.170 0.002 0.000 0.267 66 I C 1.526 177.646 176.117 0.005 0.000 1.263 66 I CA 0.909 62.190 61.300 -0.031 0.000 1.471 66 I CB -0.315 37.349 38.000 -0.562 0.000 1.089 66 I HN 0.263 nan 8.210 nan 0.000 0.468 67 S N 0.333 116.005 115.700 -0.047 0.000 2.481 67 S HA -0.165 4.306 4.470 0.002 0.000 0.231 67 S C 1.882 176.438 174.600 -0.074 0.000 0.996 67 S CA 0.980 59.151 58.200 -0.049 0.000 0.942 67 S CB -0.629 62.535 63.200 -0.060 0.000 0.768 67 S HN 0.743 nan 8.310 nan 0.000 0.520 68 E N 0.151 120.269 120.200 -0.137 0.000 2.268 68 E HA -0.063 4.289 4.350 0.002 0.000 0.195 68 E C 0.489 176.736 176.600 -0.589 0.000 0.995 68 E CA 0.963 57.111 56.400 -0.421 0.000 0.836 68 E CB -0.034 29.300 29.700 -0.611 0.000 0.763 68 E HN 0.769 nan 8.360 nan 0.000 0.491 69 F N -1.446 118.560 119.950 0.092 0.000 2.831 69 F HA 0.123 4.651 4.527 0.002 0.000 0.334 69 F C 2.137 178.056 175.800 0.198 0.000 1.071 69 F CA 0.095 58.182 58.000 0.145 0.000 1.172 69 F CB 0.640 39.756 39.000 0.194 0.000 1.054 69 F HN -0.007 nan 8.300 nan 0.000 0.572 70 S N -0.747 115.146 115.700 0.323 0.000 2.406 70 S HA 0.135 4.606 4.470 0.002 0.000 0.224 70 S C -1.915 172.780 174.600 0.159 0.000 1.030 70 S CA -0.037 58.340 58.200 0.294 0.000 0.958 70 S CB -1.652 61.669 63.200 0.200 0.000 0.811 70 S HN -0.047 nan 8.310 nan 0.000 0.489 71 P HA 0.319 nan 4.420 nan 0.000 0.265 71 P C 0.981 178.316 177.300 0.059 0.000 1.193 71 P CA 1.368 64.501 63.100 0.055 0.000 0.765 71 P CB 0.172 31.885 31.700 0.022 0.000 0.823 72 G N 1.372 110.201 108.800 0.048 0.000 2.184 72 G HA2 -0.231 3.731 3.960 0.002 0.000 0.264 72 G HA3 -0.231 3.731 3.960 0.002 0.000 0.264 72 G C 0.104 175.029 174.900 0.042 0.000 0.975 72 G CA -0.059 45.065 45.100 0.039 0.000 0.642 72 G HN 0.534 nan 8.290 nan 0.000 0.536 73 V N 1.750 121.701 119.914 0.061 0.000 2.432 73 V HA 0.265 4.387 4.120 0.002 0.000 0.271 73 V C 1.149 177.260 176.094 0.028 0.000 1.046 73 V CA 0.187 62.515 62.300 0.047 0.000 0.945 73 V CB 1.460 33.329 31.823 0.077 0.000 0.992 73 V HN 0.268 nan 8.190 nan 0.000 0.471 74 D N 3.189 123.582 120.400 -0.011 0.000 2.137 74 D HA 0.020 4.662 4.640 0.002 0.000 0.202 74 D C 0.353 176.647 176.300 -0.009 0.000 0.970 74 D CA 1.195 55.182 54.000 -0.021 0.000 0.837 74 D CB 0.612 41.346 40.800 -0.110 0.000 0.981 74 D HN 0.373 nan 8.370 nan 0.000 0.475 75 V N 1.261 121.130 119.914 -0.075 0.000 2.638 75 V HA 0.323 4.444 4.120 0.002 0.000 0.306 75 V C -0.310 175.677 176.094 -0.179 0.000 1.052 75 V CA -0.808 61.435 62.300 -0.094 0.000 0.885 75 V CB 2.867 34.558 31.823 -0.219 0.000 0.999 75 V HN -0.252 nan 8.190 nan 0.000 0.424 76 V N 4.735 124.513 119.914 -0.226 0.000 2.444 76 V HA 0.523 4.645 4.120 0.002 0.000 0.294 76 V C -0.817 175.096 176.094 -0.301 0.000 1.022 76 V CA -0.481 61.626 62.300 -0.321 0.000 0.850 76 V CB 1.593 33.095 31.823 -0.536 0.000 0.992 76 V HN 0.687 nan 8.190 nan 0.000 0.426 77 F N 4.936 124.857 119.950 -0.048 0.000 2.404 77 F HA 0.525 5.054 4.527 0.002 0.000 0.354 77 F C 0.228 176.006 175.800 -0.038 0.000 1.122 77 F CA -0.498 57.508 58.000 0.010 0.000 1.080 77 F CB 1.236 40.227 39.000 -0.015 0.000 1.131 77 F HN 0.231 nan 8.300 nan 0.000 0.471 78 L N 4.584 125.912 121.223 0.175 0.000 2.270 78 L HA 0.438 4.780 4.340 0.002 0.000 0.286 78 L C 0.399 177.365 176.870 0.160 0.000 1.059 78 L CA -0.571 54.340 54.840 0.119 0.000 0.839 78 L CB 0.950 43.075 42.059 0.110 0.000 1.221 78 L HN 0.730 nan 8.230 nan 0.000 0.431 79 A N 2.803 125.695 122.820 0.120 0.000 3.215 79 A HA 0.510 4.831 4.320 0.002 0.000 0.269 79 A C 0.408 178.046 177.584 0.089 0.000 1.517 79 A CA -0.294 51.805 52.037 0.103 0.000 1.221 79 A CB -0.475 18.559 19.000 0.056 0.000 1.160 79 A HN 0.639 nan 8.150 nan 0.000 0.620 80 T N -2.720 111.904 114.554 0.116 0.000 2.883 80 T HA 0.793 5.144 4.350 0.002 0.000 0.296 80 T C 0.032 174.812 174.700 0.133 0.000 1.117 80 T CA -0.144 62.016 62.100 0.099 0.000 1.006 80 T CB 1.513 70.432 68.868 0.086 0.000 1.191 80 T HN 0.905 nan 8.240 nan 0.000 0.508 81 A N 0.944 123.824 122.820 0.100 0.000 2.272 81 A HA 0.481 4.803 4.320 0.002 0.000 0.275 81 A C 1.637 179.273 177.584 0.086 0.000 1.096 81 A CA -0.151 51.967 52.037 0.134 0.000 0.822 81 A CB -0.206 18.841 19.000 0.078 0.000 1.088 81 A HN 1.166 nan 8.150 nan 0.000 0.495 82 H N -0.654 118.516 119.070 0.166 0.000 2.352 82 H HA -0.132 4.425 4.556 0.002 0.000 0.299 82 H C 1.280 176.557 175.328 -0.085 0.000 1.097 82 H CA 1.884 57.990 56.048 0.096 0.000 1.311 82 H CB -0.369 29.504 29.762 0.184 0.000 1.377 82 H HN 0.832 nan 8.280 nan 0.000 0.504 83 E N 0.618 120.448 120.200 -0.617 0.000 2.051 83 E HA -0.090 4.262 4.350 0.002 0.000 0.192 83 E C 2.616 179.119 176.600 -0.162 0.000 0.991 83 E CA 1.265 57.394 56.400 -0.453 0.000 0.799 83 E CB 0.184 29.630 29.700 -0.424 0.000 0.748 83 E HN 0.275 nan 8.360 nan 0.000 0.449 84 V N 0.797 120.649 119.914 -0.104 0.000 2.295 84 V HA -0.241 3.881 4.120 0.002 0.000 0.246 84 V C 2.306 178.441 176.094 0.068 0.000 1.049 84 V CA 1.833 64.131 62.300 -0.004 0.000 1.024 84 V CB -0.411 31.417 31.823 0.008 0.000 0.648 84 V HN 0.189 nan 8.190 nan 0.000 0.447 85 S N -1.174 114.594 115.700 0.113 0.000 2.382 85 S HA -0.251 4.220 4.470 0.002 0.000 0.228 85 S C 1.934 176.725 174.600 0.318 0.000 1.027 85 S CA 1.807 60.141 58.200 0.224 0.000 0.991 85 S CB -0.447 62.929 63.200 0.292 0.000 0.823 85 S HN 0.821 nan 8.310 nan 0.000 0.469 86 H N 1.376 120.483 119.070 0.063 0.000 2.353 86 H HA -0.089 4.468 4.556 0.002 0.000 0.300 86 H C 1.915 177.268 175.328 0.043 0.000 1.090 86 H CA 2.074 58.104 56.048 -0.030 0.000 1.327 86 H CB -0.418 29.116 29.762 -0.381 0.000 1.383 86 H HN 0.336 nan 8.280 nan 0.000 0.508 87 D N -0.583 119.817 120.400 -0.001 0.000 2.103 87 D HA -0.100 4.541 4.640 0.002 0.000 0.199 87 D C 2.244 178.501 176.300 -0.073 0.000 0.978 87 D CA 1.311 55.284 54.000 -0.045 0.000 0.829 87 D CB -0.112 40.696 40.800 0.014 0.000 0.981 87 D HN 0.454 nan 8.370 nan 0.000 0.464 88 L N -0.081 121.151 121.223 0.016 0.000 2.095 88 L HA 0.111 4.452 4.340 0.002 0.000 0.204 88 L C 2.606 179.527 176.870 0.085 0.000 1.080 88 L CA 0.813 55.690 54.840 0.061 0.000 0.759 88 L CB -0.550 41.662 42.059 0.255 0.000 0.914 88 L HN 0.046 nan 8.230 nan 0.000 0.439 89 A N 0.838 123.692 122.820 0.057 0.000 1.908 89 A HA -0.123 4.199 4.320 0.002 0.000 0.218 89 A C -0.087 177.387 177.584 -0.183 0.000 1.181 89 A CA 1.643 53.654 52.037 -0.043 0.000 0.627 89 A CB -1.701 17.140 19.000 -0.265 0.000 0.818 89 A HN 0.272 nan 8.150 nan 0.000 0.445 90 P HA -0.170 nan 4.420 nan 0.000 0.216 90 P C 1.454 178.625 177.300 -0.215 0.000 1.153 90 P CA 1.440 64.315 63.100 -0.375 0.000 0.848 90 P CB -0.144 31.134 31.700 -0.704 0.000 0.787 91 Q N -1.494 118.174 119.800 -0.219 0.000 2.061 91 Q HA -0.173 4.169 4.340 0.002 0.000 0.204 91 Q C 2.013 177.867 176.000 -0.243 0.000 0.984 91 Q CA 1.452 57.109 55.803 -0.244 0.000 0.846 91 Q CB -0.759 27.772 28.738 -0.346 0.000 0.902 91 Q HN 0.258 nan 8.270 nan 0.000 0.421 92 F N 0.713 120.612 119.950 -0.084 0.000 2.171 92 F HA -0.144 4.384 4.527 0.003 0.000 0.300 92 F C 2.059 177.809 175.800 -0.083 0.000 1.090 92 F CA 0.899 58.859 58.000 -0.065 0.000 1.293 92 F CB -0.326 38.639 39.000 -0.059 0.000 1.013 92 F HN -0.001 nan 8.300 nan 0.000 0.486 93 L N -0.442 120.801 121.223 0.034 0.000 2.056 93 L HA -0.190 4.151 4.340 0.002 0.000 0.207 93 L C 2.318 179.171 176.870 -0.029 0.000 1.078 93 L CA 1.384 56.204 54.840 -0.034 0.000 0.749 93 L CB -0.654 41.339 42.059 -0.109 0.000 0.901 93 L HN 0.126 nan 8.230 nan 0.000 0.433 94 E N 0.080 120.253 120.200 -0.044 0.000 2.204 94 E HA -0.177 4.174 4.350 0.002 0.000 0.195 94 E C 2.015 178.602 176.600 -0.022 0.000 0.990 94 E CA 0.970 57.347 56.400 -0.038 0.000 0.821 94 E CB -0.048 29.620 29.700 -0.053 0.000 0.750 94 E HN 0.488 nan 8.360 nan 0.000 0.477 95 A N -0.079 122.735 122.820 -0.010 0.000 2.238 95 A HA 0.223 4.544 4.320 0.002 0.000 0.208 95 A C 1.605 179.212 177.584 0.037 0.000 1.177 95 A CA 0.856 52.902 52.037 0.014 0.000 0.804 95 A CB -0.159 18.859 19.000 0.029 0.000 0.823 95 A HN 0.330 nan 8.150 nan 0.000 0.482 96 G N -1.935 106.882 108.800 0.029 0.000 2.157 96 G HA2 -0.258 3.704 3.960 0.002 0.000 0.239 96 G HA3 -0.258 3.704 3.960 0.002 0.000 0.239 96 G C 0.201 175.128 174.900 0.044 0.000 0.982 96 G CA 0.005 45.122 45.100 0.028 0.000 0.650 96 G HN 0.682 nan 8.290 nan 0.000 0.527 97 C N 0.475 119.814 119.300 0.065 0.000 2.539 97 C HA 0.632 5.094 4.460 0.002 0.000 0.392 97 C C 1.191 176.189 174.990 0.013 0.000 1.269 97 C CA -0.857 58.198 59.018 0.062 0.000 2.250 97 C CB 1.237 29.034 27.740 0.094 0.000 2.584 97 C HN 0.382 nan 8.230 nan 0.000 0.589 98 V N 3.492 123.424 119.914 0.030 0.000 2.432 98 V HA 0.290 4.412 4.120 0.002 0.000 0.271 98 V C 0.143 176.141 176.094 -0.158 0.000 1.046 98 V CA 0.010 62.272 62.300 -0.063 0.000 0.945 98 V CB 0.991 32.865 31.823 0.086 0.000 0.992 98 V HN 0.712 nan 8.190 nan 0.000 0.471 99 V N 6.148 125.870 119.914 -0.321 0.000 2.398 99 V HA 0.484 4.606 4.120 0.002 0.000 0.286 99 V C -0.562 175.263 176.094 -0.448 0.000 1.026 99 V CA -0.421 61.711 62.300 -0.281 0.000 0.868 99 V CB 1.431 33.128 31.823 -0.209 0.000 0.982 99 V HN 0.691 nan 8.190 nan 0.000 0.443 100 F N 2.678 122.506 119.950 -0.202 0.000 2.359 100 F HA 0.387 4.915 4.527 0.002 0.000 0.369 100 F C 0.183 176.007 175.800 0.039 0.000 1.084 100 F CA -0.644 57.306 58.000 -0.083 0.000 1.096 100 F CB 1.170 40.091 39.000 -0.132 0.000 1.335 100 F HN 0.440 nan 8.300 nan 0.000 0.457 101 D N 3.047 123.553 120.400 0.175 0.000 2.280 101 D HA 0.240 4.882 4.640 0.002 0.000 0.243 101 D C 0.488 176.947 176.300 0.265 0.000 1.129 101 D CA -0.145 53.983 54.000 0.214 0.000 0.848 101 D CB 1.338 42.278 40.800 0.234 0.000 1.107 101 D HN 0.350 nan 8.370 nan 0.000 0.471 102 L N 2.631 124.011 121.223 0.262 0.000 2.509 102 L HA 0.096 4.438 4.340 0.002 0.000 0.222 102 L C 1.302 178.334 176.870 0.270 0.000 1.123 102 L CA 0.267 55.253 54.840 0.244 0.000 0.856 102 L CB -0.649 41.535 42.059 0.208 0.000 0.985 102 L HN 0.419 nan 8.230 nan 0.000 0.456 103 S N -1.010 114.869 115.700 0.298 0.000 2.634 103 S HA 0.282 4.753 4.470 0.002 0.000 0.261 103 S C 1.414 176.249 174.600 0.391 0.000 1.271 103 S CA -0.054 58.354 58.200 0.347 0.000 0.985 103 S CB 1.021 64.421 63.200 0.335 0.000 0.968 103 S HN 0.177 nan 8.310 nan 0.000 0.568 104 G N -0.501 108.567 108.800 0.446 0.000 2.920 104 G HA2 0.320 4.281 3.960 0.002 0.000 0.208 104 G HA3 0.320 4.281 3.960 0.002 0.000 0.208 104 G C 1.294 176.363 174.900 0.282 0.000 1.159 104 G CA 0.325 45.677 45.100 0.421 0.000 0.784 104 G HN 1.062 nan 8.290 nan 0.000 0.535 105 A N 0.253 123.225 122.820 0.253 0.000 2.024 105 A HA 0.175 4.496 4.320 0.002 0.000 0.220 105 A C 1.446 178.871 177.584 -0.264 0.000 1.164 105 A CA 0.851 52.891 52.037 0.005 0.000 0.643 105 A CB -0.298 18.664 19.000 -0.065 0.000 0.806 105 A HN 0.359 nan 8.150 nan 0.000 0.451 106 F N -2.102 118.039 119.950 0.319 0.000 2.772 106 F HA 0.302 4.831 4.527 0.002 0.000 0.316 106 F C 1.778 177.723 175.800 0.241 0.000 1.114 106 F CA -0.499 57.655 58.000 0.258 0.000 1.191 106 F CB 0.357 39.473 39.000 0.194 0.000 1.065 106 F HN -0.010 nan 8.300 nan 0.000 0.534 107 R N -0.071 120.663 120.500 0.391 0.000 2.115 107 R HA 0.091 4.432 4.340 0.002 0.000 0.226 107 R C -0.069 176.286 176.300 0.093 0.000 1.100 107 R CA 0.835 57.144 56.100 0.348 0.000 0.980 107 R CB 0.196 30.734 30.300 0.396 0.000 0.875 107 R HN -0.021 nan 8.270 nan 0.000 0.445 108 V N 1.618 121.440 119.914 -0.153 0.000 2.483 108 V HA 0.104 4.226 4.120 0.002 0.000 0.297 108 V C -0.580 175.347 176.094 -0.280 0.000 1.027 108 V CA -1.077 60.907 62.300 -0.526 0.000 0.855 108 V CB 1.713 32.659 31.823 -1.462 0.000 0.995 108 V HN 0.101 nan 8.190 nan 0.000 0.424 109 N N 3.849 122.422 118.700 -0.212 0.000 2.744 109 N HA 0.160 4.901 4.740 0.002 0.000 0.290 109 N C -0.866 174.564 175.510 -0.132 0.000 1.206 109 N CA 0.539 53.521 53.050 -0.112 0.000 1.119 109 N CB -0.239 38.200 38.487 -0.080 0.000 1.449 109 N HN 0.908 nan 8.380 nan 0.000 0.514 110 D N -0.211 120.138 120.400 -0.086 0.000 2.812 110 D HA 0.339 4.980 4.640 0.002 0.000 0.210 110 D C 0.186 176.527 176.300 0.068 0.000 1.260 110 D CA -0.534 53.435 54.000 -0.051 0.000 0.817 110 D CB 0.866 41.593 40.800 -0.121 0.000 1.694 110 D HN 0.140 nan 8.370 nan 0.000 0.530 111 A N 1.973 124.840 122.820 0.078 0.000 1.872 111 A HA -0.029 4.293 4.320 0.002 0.000 0.214 111 A C 1.907 179.544 177.584 0.088 0.000 1.187 111 A CA 1.809 53.919 52.037 0.121 0.000 0.614 111 A CB -0.591 18.450 19.000 0.068 0.000 0.826 111 A HN 0.604 nan 8.150 nan 0.000 0.442 112 T N -0.675 113.909 114.554 0.051 0.000 2.788 112 T HA -0.129 4.222 4.350 0.002 0.000 0.268 112 T C 1.533 176.252 174.700 0.032 0.000 1.044 112 T CA 1.442 63.559 62.100 0.027 0.000 1.139 112 T CB -0.460 68.422 68.868 0.023 0.000 0.867 112 T HN 0.447 nan 8.240 nan 0.000 0.454 113 F N 1.233 121.114 119.950 -0.115 0.000 2.063 113 F HA -0.324 4.204 4.527 0.002 0.000 0.297 113 F C 1.844 177.503 175.800 -0.235 0.000 1.099 113 F CA 1.645 59.532 58.000 -0.188 0.000 1.220 113 F CB -0.490 38.232 39.000 -0.465 0.000 0.972 113 F HN 0.234 nan 8.300 nan 0.000 0.487 114 Y N 0.640 120.966 120.300 0.043 0.000 2.263 114 Y HA -0.124 4.428 4.550 0.002 0.000 0.292 114 Y C 2.476 178.182 175.900 -0.324 0.000 1.130 114 Y CA 1.420 59.343 58.100 -0.295 0.000 1.179 114 Y CB -0.904 37.113 38.460 -0.738 0.000 0.998 114 Y HN 0.178 nan 8.280 nan 0.000 0.532 115 E N 0.384 120.516 120.200 -0.115 0.000 2.047 115 E HA -0.212 4.139 4.350 0.002 0.000 0.191 115 E C 1.969 178.499 176.600 -0.116 0.000 0.987 115 E CA 1.326 57.668 56.400 -0.097 0.000 0.799 115 E CB -0.210 29.452 29.700 -0.064 0.000 0.752 115 E HN 0.284 nan 8.360 nan 0.000 0.449 116 K N 0.608 120.906 120.400 -0.169 0.000 1.984 116 K HA -0.133 4.189 4.320 0.002 0.000 0.209 116 K C 1.715 178.020 176.600 -0.493 0.000 1.046 116 K CA 1.369 57.442 56.287 -0.356 0.000 0.934 116 K CB -0.228 32.005 32.500 -0.445 0.000 0.717 116 K HN 0.084 nan 8.250 nan 0.000 0.438 117 Y N -2.064 118.057 120.300 -0.299 0.000 2.478 117 Y HA 0.135 4.687 4.550 0.003 0.000 0.261 117 Y C 0.736 176.304 175.900 -0.553 0.000 1.127 117 Y CA 0.258 58.092 58.100 -0.443 0.000 1.288 117 Y CB 0.509 38.577 38.460 -0.654 0.000 1.084 117 Y HN 0.094 nan 8.280 nan 0.000 0.530 118 Y N -1.625 118.593 120.300 -0.137 0.000 2.448 118 Y HA 0.366 4.917 4.550 0.002 0.000 0.257 118 Y C 1.653 177.641 175.900 0.148 0.000 1.089 118 Y CA -0.003 58.061 58.100 -0.060 0.000 1.245 118 Y CB 0.984 39.460 38.460 0.028 0.000 1.282 118 Y HN -0.048 nan 8.280 nan 0.000 0.529 119 G N 1.611 110.507 108.800 0.159 0.000 2.272 119 G HA2 -0.292 3.670 3.960 0.002 0.000 0.280 119 G HA3 -0.292 3.670 3.960 0.002 0.000 0.280 119 G C -0.378 174.692 174.900 0.282 0.000 1.067 119 G CA 0.578 45.767 45.100 0.147 0.000 0.902 119 G HN 0.479 nan 8.290 nan 0.000 0.500 120 F N -2.025 117.990 119.950 0.108 0.000 2.678 120 F HA 0.740 5.267 4.527 0.001 0.000 0.308 120 F C -0.417 175.416 175.800 0.055 0.000 1.118 120 F CA -1.068 56.967 58.000 0.060 0.000 0.959 120 F CB 0.779 39.798 39.000 0.033 0.000 1.305 120 F HN 0.089 nan 8.300 nan 0.000 0.443 121 T N 2.624 117.204 114.554 0.044 0.000 2.771 121 T HA 0.167 4.519 4.350 0.002 0.000 0.291 121 T C -0.723 173.999 174.700 0.037 0.000 0.954 121 T CA -0.172 61.907 62.100 -0.035 0.000 1.045 121 T CB 0.054 68.946 68.868 0.040 0.000 0.917 121 T HN 0.647 nan 8.240 nan 0.000 0.484 122 H N 3.473 122.449 119.070 -0.157 0.000 2.767 122 H HA 0.099 4.657 4.556 0.003 0.000 0.316 122 H C 0.587 175.995 175.328 0.133 0.000 1.059 122 H CA -0.030 56.019 56.048 0.002 0.000 1.461 122 H CB 0.928 30.558 29.762 -0.221 0.000 1.475 122 H HN 0.552 nan 8.280 nan 0.000 0.531 123 Q N 4.786 124.731 119.800 0.242 0.000 2.319 123 Q HA -0.008 4.334 4.340 0.002 0.000 0.202 123 Q C -0.452 175.219 176.000 -0.548 0.000 0.896 123 Q CA 0.322 55.993 55.803 -0.221 0.000 0.942 123 Q CB 0.430 28.874 28.738 -0.490 0.000 1.083 123 Q HN 0.590 nan 8.270 nan 0.000 0.510 124 Y N 0.206 120.766 120.300 0.433 0.000 2.511 124 Y HA 0.257 4.809 4.550 0.003 0.000 0.356 124 Y C -1.598 174.514 175.900 0.352 0.000 1.002 124 Y CA -2.131 56.186 58.100 0.362 0.000 1.127 124 Y CB 0.865 39.546 38.460 0.368 0.000 1.137 124 Y HN -0.017 nan 8.280 nan 0.000 0.652 125 P HA -0.204 nan 4.420 nan 0.000 0.216 125 P C 0.544 177.931 177.300 0.145 0.000 1.150 125 P CA 1.722 64.915 63.100 0.155 0.000 0.843 125 P CB 0.505 32.264 31.700 0.099 0.000 0.787 126 E N 0.463 120.761 120.200 0.163 0.000 2.077 126 E HA -0.123 4.228 4.350 0.002 0.000 0.193 126 E C 2.313 178.995 176.600 0.137 0.000 0.989 126 E CA 0.899 57.374 56.400 0.125 0.000 0.800 126 E CB -1.457 28.311 29.700 0.114 0.000 0.746 126 E HN 0.236 nan 8.360 nan 0.000 0.452 127 L N 0.401 121.754 121.223 0.218 0.000 2.046 127 L HA -0.149 4.193 4.340 0.002 0.000 0.208 127 L C 2.441 179.457 176.870 0.242 0.000 1.077 127 L CA 0.938 55.901 54.840 0.205 0.000 0.747 127 L CB -0.511 41.711 42.059 0.271 0.000 0.896 127 L HN 0.161 nan 8.230 nan 0.000 0.432 128 L N -0.159 121.228 121.223 0.273 0.000 2.042 128 L HA -0.247 4.094 4.340 0.002 0.000 0.210 128 L C 2.639 179.570 176.870 0.100 0.000 1.076 128 L CA 1.391 56.327 54.840 0.160 0.000 0.749 128 L CB -0.405 41.650 42.059 -0.008 0.000 0.893 128 L HN 0.303 nan 8.230 nan 0.000 0.432 129 E N 0.110 120.357 120.200 0.079 0.000 2.107 129 E HA -0.216 4.135 4.350 0.002 0.000 0.191 129 E C 2.130 178.756 176.600 0.044 0.000 0.982 129 E CA 1.284 57.712 56.400 0.047 0.000 0.809 129 E CB 0.063 29.786 29.700 0.038 0.000 0.756 129 E HN 0.433 nan 8.360 nan 0.000 0.459 130 Q N -0.074 119.755 119.800 0.049 0.000 2.212 130 Q HA 0.249 4.590 4.340 0.002 0.000 0.199 130 Q C 0.330 176.334 176.000 0.007 0.000 0.950 130 Q CA 0.524 56.337 55.803 0.015 0.000 0.863 130 Q CB 0.090 28.826 28.738 -0.004 0.000 0.944 130 Q HN 0.273 nan 8.270 nan 0.000 0.465 131 A N 1.199 124.045 122.820 0.042 0.000 2.566 131 A HA 0.348 4.670 4.320 0.002 0.000 0.245 131 A C -0.008 177.613 177.584 0.061 0.000 1.056 131 A CA 0.223 52.287 52.037 0.044 0.000 0.757 131 A CB -0.046 19.046 19.000 0.154 0.000 0.979 131 A HN 0.335 nan 8.150 nan 0.000 0.508 132 A N 2.692 125.525 122.820 0.021 0.000 2.366 132 A HA 0.483 4.805 4.320 0.002 0.000 0.272 132 A C -0.320 177.342 177.584 0.129 0.000 1.135 132 A CA -0.329 51.742 52.037 0.057 0.000 0.804 132 A CB -0.015 18.984 19.000 -0.001 0.000 1.064 132 A HN 0.960 nan 8.150 nan 0.000 0.499 133 Y N 2.538 122.846 120.300 0.014 0.000 2.531 133 Y HA 0.396 4.947 4.550 0.002 0.000 0.347 133 Y C 1.193 177.088 175.900 -0.008 0.000 1.024 133 Y CA -0.234 57.852 58.100 -0.023 0.000 1.306 133 Y CB 0.647 39.017 38.460 -0.149 0.000 1.149 133 Y HN 0.625 nan 8.280 nan 0.000 0.527 134 G N 7.127 115.761 108.800 -0.277 0.000 3.471 134 G HA2 0.152 4.113 3.960 0.002 0.000 0.254 134 G HA3 0.152 4.113 3.960 0.002 0.000 0.254 134 G C -0.506 174.248 174.900 -0.243 0.000 1.199 134 G CA -0.436 44.568 45.100 -0.160 0.000 1.683 134 G HN 0.591 nan 8.290 nan 0.000 0.625 135 L N 1.727 122.758 121.223 -0.320 0.000 2.385 135 L HA 0.563 4.904 4.340 0.002 0.000 0.285 135 L C 1.517 178.402 176.870 0.025 0.000 1.125 135 L CA -0.257 54.494 54.840 -0.148 0.000 0.890 135 L CB 0.512 42.528 42.059 -0.072 0.000 1.251 135 L HN 0.158 nan 8.230 nan 0.000 0.445 136 A N 3.189 126.009 122.820 -0.001 0.000 1.902 136 A HA -0.133 4.189 4.320 0.002 0.000 0.217 136 A C 1.893 179.461 177.584 -0.026 0.000 1.181 136 A CA 1.440 53.476 52.037 -0.001 0.000 0.623 136 A CB -0.282 18.711 19.000 -0.010 0.000 0.818 136 A HN 0.764 nan 8.150 nan 0.000 0.443 137 E N -1.637 118.519 120.200 -0.073 0.000 2.333 137 E HA -0.158 4.194 4.350 0.002 0.000 0.198 137 E C 1.019 177.317 176.600 -0.503 0.000 1.007 137 E CA 1.045 57.276 56.400 -0.282 0.000 0.845 137 E CB -0.204 29.314 29.700 -0.305 0.000 0.766 137 E HN 0.899 nan 8.360 nan 0.000 0.507 138 W N -0.724 120.619 121.300 0.072 0.000 2.871 138 W HA 0.209 4.871 4.660 0.002 0.000 0.340 138 W C 0.297 176.842 176.519 0.043 0.000 1.058 138 W CA -0.653 56.728 57.345 0.060 0.000 1.633 138 W CB 0.151 29.654 29.460 0.072 0.000 1.067 138 W HN -0.065 nan 8.180 nan 0.000 0.554 139 C N 0.257 119.666 119.300 0.183 0.000 2.604 139 C HA 0.845 5.307 4.460 0.002 0.000 0.396 139 C C 1.299 176.339 174.990 0.082 0.000 1.282 139 C CA 0.179 59.272 59.018 0.126 0.000 2.292 139 C CB 0.562 28.348 27.740 0.076 0.000 2.633 139 C HN 0.384 nan 8.230 nan 0.000 0.620 140 G N 0.782 109.623 108.800 0.070 0.000 2.968 140 G HA2 0.485 4.447 3.960 0.002 0.000 0.206 140 G HA3 0.485 4.447 3.960 0.002 0.000 0.206 140 G C 0.929 175.838 174.900 0.015 0.000 2.051 140 G CA 0.463 45.589 45.100 0.045 0.000 0.773 140 G HN 1.240 nan 8.290 nan 0.000 0.741 141 N N -0.231 118.473 118.700 0.007 0.000 2.159 141 N HA 0.168 4.909 4.740 0.002 0.000 0.217 141 N C 1.583 177.080 175.510 -0.023 0.000 1.223 141 N CA 0.829 53.869 53.050 -0.016 0.000 0.896 141 N CB 0.130 38.605 38.487 -0.020 0.000 1.064 141 N HN 0.397 nan 8.380 nan 0.000 0.518 142 K N -0.112 120.285 120.400 -0.006 0.000 2.211 142 K HA -0.000 4.321 4.320 0.002 0.000 0.204 142 K C 1.659 178.239 176.600 -0.035 0.000 1.047 142 K CA 1.250 57.529 56.287 -0.013 0.000 0.935 142 K CB -0.090 32.418 32.500 0.012 0.000 0.728 142 K HN 0.404 nan 8.250 nan 0.000 0.452 143 L N 1.113 122.320 121.223 -0.026 0.000 2.071 143 L HA -0.063 4.279 4.340 0.002 0.000 0.201 143 L C 1.812 178.629 176.870 -0.088 0.000 1.076 143 L CA 1.428 56.240 54.840 -0.047 0.000 0.755 143 L CB -0.193 41.862 42.059 -0.007 0.000 0.915 143 L HN -0.058 nan 8.230 nan 0.000 0.445 144 K N -0.109 120.246 120.400 -0.074 0.000 2.374 144 K HA -0.236 4.085 4.320 0.002 0.000 0.202 144 K C 0.841 177.351 176.600 -0.151 0.000 1.044 144 K CA 1.727 57.952 56.287 -0.104 0.000 0.933 144 K CB -0.155 32.300 32.500 -0.074 0.000 0.745 144 K HN 0.646 nan 8.250 nan 0.000 0.474 145 E N -1.197 118.920 120.200 -0.138 0.000 2.801 145 E HA 0.203 4.555 4.350 0.002 0.000 0.212 145 E C -0.537 175.972 176.600 -0.152 0.000 0.963 145 E CA -0.326 55.985 56.400 -0.149 0.000 1.247 145 E CB 0.594 30.233 29.700 -0.102 0.000 1.076 145 E HN 0.071 nan 8.360 nan 0.000 0.504 146 A N 1.135 123.855 122.820 -0.166 0.000 2.371 146 A HA 0.303 4.624 4.320 0.002 0.000 0.257 146 A C 0.484 177.919 177.584 -0.249 0.000 1.089 146 A CA -0.476 51.455 52.037 -0.176 0.000 0.794 146 A CB 0.351 19.255 19.000 -0.162 0.000 1.029 146 A HN 0.256 nan 8.150 nan 0.000 0.488 147 N N -0.225 118.342 118.700 -0.221 0.000 2.325 147 N HA 0.084 4.825 4.740 0.002 0.000 0.182 147 N C -0.604 174.713 175.510 -0.322 0.000 1.088 147 N CA 0.314 53.212 53.050 -0.254 0.000 0.879 147 N CB 0.261 38.650 38.487 -0.165 0.000 0.983 147 N HN 0.505 nan 8.380 nan 0.000 0.471 148 L N 1.340 122.383 121.223 -0.300 0.000 2.343 148 L HA 0.519 4.860 4.340 0.002 0.000 0.278 148 L C -1.418 175.278 176.870 -0.290 0.000 0.996 148 L CA -0.693 53.948 54.840 -0.333 0.000 0.831 148 L CB 1.058 42.926 42.059 -0.318 0.000 1.232 148 L HN -0.182 nan 8.230 nan 0.000 0.413 149 I N 5.273 125.625 120.570 -0.363 0.000 2.362 149 I HA 0.619 4.790 4.170 0.002 0.000 0.289 149 I C 0.219 176.325 176.117 -0.018 0.000 0.994 149 I CA -0.314 60.865 61.300 -0.200 0.000 1.158 149 I CB 1.835 39.659 38.000 -0.293 0.000 1.315 149 I HN 0.729 nan 8.210 nan 0.000 0.451 150 A N 6.732 129.610 122.820 0.097 0.000 2.279 150 A HA 0.619 4.940 4.320 0.002 0.000 0.306 150 A C -0.136 177.530 177.584 0.137 0.000 1.300 150 A CA -0.498 51.667 52.037 0.214 0.000 0.925 150 A CB 0.026 19.238 19.000 0.353 0.000 1.152 150 A HN 0.481 nan 8.150 nan 0.000 0.544 151 V N 5.609 125.610 119.914 0.145 0.000 2.555 151 V HA 0.171 4.292 4.120 0.002 0.000 0.286 151 V C -1.938 174.157 176.094 0.001 0.000 1.044 151 V CA -1.178 61.156 62.300 0.056 0.000 1.026 151 V CB 0.775 32.685 31.823 0.145 0.000 0.981 151 V HN 0.735 nan 8.190 nan 0.000 0.480 152 P HA 0.141 nan 4.420 nan 0.000 0.269 152 P C 0.433 177.729 177.300 -0.006 0.000 1.217 152 P CA 0.195 63.198 63.100 -0.161 0.000 0.783 152 P CB 0.422 31.889 31.700 -0.389 0.000 0.898 153 G N -0.107 108.682 108.800 -0.019 0.000 2.667 153 G HA2 0.126 4.088 3.960 0.002 0.000 0.250 153 G HA3 0.126 4.088 3.960 0.002 0.000 0.250 153 G C 1.369 176.213 174.900 -0.094 0.000 1.212 153 G CA -0.258 44.763 45.100 -0.132 0.000 0.874 153 G HN 0.739 nan 8.290 nan 0.000 0.561 154 C N -1.035 118.279 119.300 0.024 0.000 2.462 154 C HA -0.039 4.423 4.460 0.002 0.000 0.278 154 C C 2.229 177.227 174.990 0.013 0.000 1.253 154 C CA 0.912 59.934 59.018 0.008 0.000 1.713 154 C CB -1.533 26.191 27.740 -0.027 0.000 2.049 154 C HN 0.635 nan 8.230 nan 0.000 0.477 155 Y N 2.475 122.845 120.300 0.117 0.000 2.200 155 Y HA 0.066 4.617 4.550 0.002 0.000 0.290 155 Y C 0.141 175.991 175.900 -0.084 0.000 1.137 155 Y CA 1.676 59.828 58.100 0.086 0.000 1.163 155 Y CB -2.114 36.456 38.460 0.184 0.000 0.988 155 Y HN 0.255 nan 8.280 nan 0.000 0.518 156 P HA -0.140 nan 4.420 nan 0.000 0.219 156 P C 1.434 178.745 177.300 0.018 0.000 1.146 156 P CA 2.105 65.164 63.100 -0.068 0.000 0.808 156 P CB -0.083 31.565 31.700 -0.086 0.000 0.779 157 T N -0.568 113.998 114.554 0.019 0.000 2.668 157 T HA -0.130 4.221 4.350 0.002 0.000 0.262 157 T C 1.915 176.656 174.700 0.068 0.000 1.045 157 T CA 1.738 63.858 62.100 0.033 0.000 1.152 157 T CB -1.012 67.862 68.868 0.010 0.000 0.864 157 T HN 0.032 nan 8.240 nan 0.000 0.419 158 A N 1.470 124.338 122.820 0.080 0.000 1.908 158 A HA 0.097 4.419 4.320 0.002 0.000 0.218 158 A C 2.627 180.274 177.584 0.104 0.000 1.181 158 A CA 1.998 54.090 52.037 0.093 0.000 0.627 158 A CB -1.163 17.906 19.000 0.116 0.000 0.818 158 A HN 0.513 nan 8.150 nan 0.000 0.445 159 A N -0.673 122.210 122.820 0.105 0.000 1.883 159 A HA -0.237 4.084 4.320 0.002 0.000 0.217 159 A C 2.134 179.766 177.584 0.080 0.000 1.186 159 A CA 1.778 53.870 52.037 0.093 0.000 0.624 159 A CB -0.602 18.429 19.000 0.053 0.000 0.822 159 A HN 0.659 nan 8.150 nan 0.000 0.444 160 Q N -0.564 119.283 119.800 0.078 0.000 2.172 160 Q HA 0.054 4.395 4.340 0.002 0.000 0.200 160 Q C 2.039 178.122 176.000 0.137 0.000 0.964 160 Q CA 0.959 56.806 55.803 0.073 0.000 0.855 160 Q CB -0.251 28.535 28.738 0.080 0.000 0.918 160 Q HN 0.666 nan 8.270 nan 0.000 0.444 161 L N 0.196 121.543 121.223 0.206 0.000 2.046 161 L HA -0.195 4.146 4.340 0.002 0.000 0.208 161 L C 2.484 179.537 176.870 0.304 0.000 1.077 161 L CA 1.063 56.097 54.840 0.325 0.000 0.747 161 L CB -0.572 41.562 42.059 0.125 0.000 0.896 161 L HN 0.225 nan 8.230 nan 0.000 0.432 162 A N -0.179 122.745 122.820 0.174 0.000 1.873 162 A HA -0.102 4.219 4.320 0.002 0.000 0.215 162 A C 2.198 179.853 177.584 0.119 0.000 1.186 162 A CA 1.380 53.508 52.037 0.152 0.000 0.616 162 A CB -0.450 18.617 19.000 0.111 0.000 0.823 162 A HN 0.360 nan 8.150 nan 0.000 0.442 163 L N -1.280 119.988 121.223 0.076 0.000 2.253 163 L HA 0.016 4.357 4.340 0.002 0.000 0.205 163 L C 2.466 179.308 176.870 -0.047 0.000 1.078 163 L CA 1.081 55.930 54.840 0.016 0.000 0.805 163 L CB -0.269 41.796 42.059 0.009 0.000 0.963 163 L HN 0.445 nan 8.230 nan 0.000 0.459 164 K N 1.068 121.410 120.400 -0.096 0.000 2.020 164 K HA -0.171 4.150 4.320 0.002 0.000 0.212 164 K C -0.607 175.795 176.600 -0.330 0.000 1.050 164 K CA 1.809 57.918 56.287 -0.297 0.000 0.929 164 K CB -0.863 31.280 32.500 -0.595 0.000 0.714 164 K HN 0.138 nan 8.250 nan 0.000 0.443 165 P HA -0.162 nan 4.420 nan 0.000 0.219 165 P C 1.327 178.563 177.300 -0.106 0.000 1.146 165 P CA 1.335 64.342 63.100 -0.155 0.000 0.808 165 P CB -0.042 31.669 31.700 0.018 0.000 0.779 166 L N -1.172 119.999 121.223 -0.085 0.000 2.068 166 L HA -0.048 4.294 4.340 0.002 0.000 0.204 166 L C 2.814 179.637 176.870 -0.078 0.000 1.076 166 L CA 1.081 55.874 54.840 -0.078 0.000 0.753 166 L CB -0.848 41.169 42.059 -0.070 0.000 0.910 166 L HN -0.164 nan 8.230 nan 0.000 0.439 167 I N 0.268 120.784 120.570 -0.090 0.000 2.226 167 I HA -0.277 3.894 4.170 0.002 0.000 0.245 167 I C 1.953 178.010 176.117 -0.100 0.000 1.100 167 I CA 1.207 62.454 61.300 -0.089 0.000 1.374 167 I CB -0.378 37.562 38.000 -0.099 0.000 1.057 167 I HN 0.255 nan 8.210 nan 0.000 0.413 168 D N 1.081 121.400 120.400 -0.135 0.000 2.219 168 D HA -0.085 4.557 4.640 0.002 0.000 0.205 168 D C 1.860 178.112 176.300 -0.081 0.000 0.970 168 D CA 1.168 55.092 54.000 -0.126 0.000 0.851 168 D CB -0.040 40.648 40.800 -0.186 0.000 0.943 168 D HN 0.336 nan 8.370 nan 0.000 0.488 169 A N 0.287 123.064 122.820 -0.072 0.000 2.337 169 A HA 0.098 4.420 4.320 0.002 0.000 0.227 169 A C 0.389 177.948 177.584 -0.042 0.000 1.259 169 A CA 0.257 52.265 52.037 -0.048 0.000 0.870 169 A CB -0.077 18.896 19.000 -0.043 0.000 0.927 169 A HN 0.039 nan 8.150 nan 0.000 0.497 170 D N -1.432 118.940 120.400 -0.047 0.000 2.723 170 D HA -0.161 4.480 4.640 0.002 0.000 0.236 170 D C 0.356 176.638 176.300 -0.031 0.000 1.138 170 D CA 0.917 54.895 54.000 -0.037 0.000 0.676 170 D CB -1.599 39.183 40.800 -0.029 0.000 1.069 170 D HN 0.466 nan 8.370 nan 0.000 0.430 171 L N -0.914 120.287 121.223 -0.037 0.000 2.585 171 L HA 0.231 4.572 4.340 0.002 0.000 0.226 171 L C 0.957 177.812 176.870 -0.025 0.000 1.113 171 L CA 0.055 54.876 54.840 -0.032 0.000 0.876 171 L CB 0.035 42.067 42.059 -0.045 0.000 1.072 171 L HN 0.140 nan 8.230 nan 0.000 0.468 172 L N -0.181 121.029 121.223 -0.022 0.000 2.331 172 L HA 0.331 4.672 4.340 0.002 0.000 0.275 172 L C -0.442 176.427 176.870 -0.001 0.000 1.022 172 L CA -0.689 54.147 54.840 -0.008 0.000 0.812 172 L CB 1.671 43.729 42.059 -0.001 0.000 1.257 172 L HN -0.151 nan 8.230 nan 0.000 0.435 173 D N 2.639 123.044 120.400 0.008 0.000 2.422 173 D HA 0.181 4.822 4.640 0.002 0.000 0.227 173 D C 0.644 176.974 176.300 0.050 0.000 1.190 173 D CA -0.050 53.962 54.000 0.019 0.000 0.905 173 D CB 0.841 41.646 40.800 0.008 0.000 1.034 173 D HN 0.397 nan 8.370 nan 0.000 0.507 174 L N 3.065 124.317 121.223 0.048 0.000 2.610 174 L HA 0.069 4.410 4.340 0.002 0.000 0.232 174 L C 1.554 178.517 176.870 0.155 0.000 1.149 174 L CA 0.148 55.033 54.840 0.075 0.000 0.872 174 L CB -0.357 41.709 42.059 0.012 0.000 0.992 174 L HN 0.362 nan 8.230 nan 0.000 0.447 175 N N -0.101 118.678 118.700 0.132 0.000 2.381 175 N HA -0.168 4.574 4.740 0.002 0.000 0.182 175 N C 0.897 176.530 175.510 0.205 0.000 1.025 175 N CA 0.344 53.493 53.050 0.165 0.000 0.888 175 N CB 0.152 38.693 38.487 0.090 0.000 0.965 175 N HN 0.343 nan 8.380 nan 0.000 0.438 176 Q N 0.781 120.695 119.800 0.189 0.000 2.372 176 Q HA 0.090 4.431 4.340 0.002 0.000 0.259 176 Q C -1.199 174.990 176.000 0.315 0.000 0.993 176 Q CA -0.912 55.002 55.803 0.185 0.000 0.854 176 Q CB 0.494 29.302 28.738 0.117 0.000 1.231 176 Q HN 0.096 nan 8.270 nan 0.000 0.462 177 W N 5.077 126.405 121.300 0.047 0.000 2.264 177 W HA 0.220 4.881 4.660 0.002 0.000 0.331 177 W C -2.024 174.531 176.519 0.059 0.000 1.364 177 W CA -2.135 55.241 57.345 0.052 0.000 1.253 177 W CB -0.521 28.978 29.460 0.065 0.000 1.215 177 W HN 0.571 nan 8.180 nan 0.000 0.561 178 P HA -0.023 nan 4.420 nan 0.000 0.265 178 P C -0.436 176.985 177.300 0.201 0.000 1.187 178 P CA 0.179 63.388 63.100 0.180 0.000 0.766 178 P CB 0.439 32.209 31.700 0.118 0.000 0.820 179 V N 5.693 125.701 119.914 0.157 0.000 2.334 179 V HA 0.306 4.427 4.120 0.002 0.000 0.281 179 V C 0.314 176.477 176.094 0.114 0.000 1.016 179 V CA -0.256 62.123 62.300 0.131 0.000 0.832 179 V CB 0.777 32.655 31.823 0.091 0.000 0.999 179 V HN 0.369 nan 8.190 nan 0.000 0.439 180 I N 5.328 125.979 120.570 0.134 0.000 2.330 180 I HA 0.415 4.586 4.170 0.002 0.000 0.286 180 I C -0.182 175.978 176.117 0.071 0.000 1.025 180 I CA -0.207 61.187 61.300 0.157 0.000 1.197 180 I CB 0.936 39.111 38.000 0.291 0.000 1.358 180 I HN 0.484 nan 8.210 nan 0.000 0.467 181 N N 5.547 124.274 118.700 0.045 0.000 2.400 181 N HA 0.756 5.498 4.740 0.002 0.000 0.288 181 N C -0.814 174.724 175.510 0.047 0.000 1.024 181 N CA -0.385 52.670 53.050 0.008 0.000 0.894 181 N CB 2.307 40.791 38.487 -0.004 0.000 1.173 181 N HN 0.664 nan 8.380 nan 0.000 0.487 182 A N 1.107 123.969 122.820 0.070 0.000 2.475 182 A HA 0.773 5.094 4.320 0.002 0.000 0.301 182 A C -0.714 177.040 177.584 0.283 0.000 1.059 182 A CA -0.561 51.597 52.037 0.201 0.000 0.710 182 A CB 1.210 20.425 19.000 0.359 0.000 1.288 182 A HN 0.428 nan 8.150 nan 0.000 0.408 183 T N 1.315 116.053 114.554 0.307 0.000 2.812 183 T HA 0.607 4.958 4.350 0.002 0.000 0.282 183 T C -0.233 174.716 174.700 0.415 0.000 0.990 183 T CA -0.301 62.007 62.100 0.347 0.000 0.960 183 T CB 1.399 70.430 68.868 0.271 0.000 0.948 183 T HN 0.778 nan 8.240 nan 0.000 0.438 184 S N 1.811 117.718 115.700 0.344 0.000 2.537 184 S HA 0.747 5.219 4.470 0.002 0.000 0.301 184 S C 0.643 175.119 174.600 -0.207 0.000 1.092 184 S CA -0.619 57.681 58.200 0.167 0.000 1.048 184 S CB 0.912 64.193 63.200 0.134 0.000 1.053 184 S HN 0.913 nan 8.310 nan 0.000 0.501 185 G N 1.342 109.991 108.800 -0.253 0.000 2.636 185 G HA2 0.324 4.285 3.960 0.002 0.000 0.246 185 G HA3 0.324 4.285 3.960 0.002 0.000 0.246 185 G C 0.916 175.662 174.900 -0.255 0.000 1.216 185 G CA -0.483 44.290 45.100 -0.546 0.000 0.854 185 G HN 0.736 nan 8.290 nan 0.000 0.572 186 V N 1.199 120.959 119.914 -0.258 0.000 2.970 186 V HA -0.158 3.964 4.120 0.002 0.000 0.260 186 V C 2.932 179.008 176.094 -0.030 0.000 1.100 186 V CA 1.904 64.118 62.300 -0.143 0.000 1.122 186 V CB -0.441 31.293 31.823 -0.148 0.000 0.721 186 V HN 0.874 nan 8.190 nan 0.000 0.483 187 S N 1.484 117.159 115.700 -0.042 0.000 2.440 187 S HA -0.133 4.338 4.470 0.002 0.000 0.238 187 S C 2.053 176.746 174.600 0.156 0.000 1.010 187 S CA 1.314 59.536 58.200 0.036 0.000 0.972 187 S CB -0.826 62.304 63.200 -0.117 0.000 0.774 187 S HN 0.562 nan 8.310 nan 0.000 0.501 188 G N 1.145 109.992 108.800 0.079 0.000 2.470 188 G HA2 0.141 4.103 3.960 0.002 0.000 0.220 188 G HA3 0.141 4.103 3.960 0.002 0.000 0.220 188 G C 1.413 176.396 174.900 0.138 0.000 1.121 188 G CA 0.502 45.664 45.100 0.104 0.000 0.766 188 G HN 0.776 nan 8.290 nan 0.000 0.553 189 A N -0.334 122.549 122.820 0.104 0.000 2.167 189 A HA 0.514 4.835 4.320 0.002 0.000 0.214 189 A C 1.515 179.161 177.584 0.102 0.000 1.151 189 A CA 1.321 53.405 52.037 0.079 0.000 0.735 189 A CB -0.529 18.476 19.000 0.008 0.000 0.802 189 A HN 1.762 nan 8.150 nan 0.000 0.467 190 G N -1.155 107.742 108.800 0.162 0.000 2.730 190 G HA2 -0.126 3.836 3.960 0.002 0.000 0.686 190 G HA3 -0.126 3.836 3.960 0.002 0.000 0.686 190 G C -0.292 174.574 174.900 -0.057 0.000 1.343 190 G CA -0.222 44.923 45.100 0.075 0.000 0.826 190 G HN 0.753 nan 8.290 nan 0.000 0.582 191 R N 0.969 121.209 120.500 -0.433 0.000 2.234 191 R HA 0.576 4.917 4.340 0.002 0.000 0.324 191 R C 0.395 176.560 176.300 -0.225 0.000 1.054 191 R CA 0.277 55.993 56.100 -0.640 0.000 0.912 191 R CB 0.162 29.866 30.300 -0.993 0.000 1.030 191 R HN 0.998 nan 8.270 nan 0.000 0.455 192 K N 1.850 122.190 120.400 -0.100 0.000 2.801 192 K HA 0.199 4.521 4.320 0.002 0.000 0.287 192 K C -2.182 174.415 176.600 -0.005 0.000 1.084 192 K CA -0.835 55.426 56.287 -0.044 0.000 0.901 192 K CB 0.575 33.057 32.500 -0.029 0.000 1.405 192 K HN 0.451 nan 8.250 nan 0.000 0.378 193 A N 1.724 124.542 122.820 -0.003 0.000 2.316 193 A HA 0.724 5.045 4.320 0.002 0.000 0.311 193 A C -0.368 177.221 177.584 0.007 0.000 1.339 193 A CA 0.158 52.202 52.037 0.010 0.000 0.960 193 A CB 0.136 19.141 19.000 0.008 0.000 1.152 193 A HN 0.951 nan 8.150 nan 0.000 0.547 194 A N 2.430 125.256 122.820 0.010 0.000 2.527 194 A HA 0.678 5.000 4.320 0.002 0.000 0.293 194 A C 0.829 178.415 177.584 0.003 0.000 1.117 194 A CA -0.577 51.462 52.037 0.003 0.000 0.723 194 A CB 0.528 19.525 19.000 -0.004 0.000 1.313 194 A HN 0.527 nan 8.150 nan 0.000 0.411 195 I N 1.064 121.634 120.570 -0.000 0.000 2.163 195 I HA -0.227 3.945 4.170 0.002 0.000 0.243 195 I C 2.720 178.829 176.117 -0.013 0.000 1.085 195 I CA 2.585 63.885 61.300 -0.000 0.000 1.347 195 I CB -1.417 36.583 38.000 -0.001 0.000 1.044 195 I HN 0.834 nan 8.210 nan 0.000 0.408 196 S N 2.206 117.889 115.700 -0.029 0.000 2.419 196 S HA -0.155 4.316 4.470 0.002 0.000 0.233 196 S C 1.333 175.890 174.600 -0.072 0.000 1.016 196 S CA 1.347 59.514 58.200 -0.056 0.000 0.974 196 S CB -0.674 62.480 63.200 -0.077 0.000 0.786 196 S HN 0.667 nan 8.310 nan 0.000 0.492 197 N N 0.725 119.397 118.700 -0.048 0.000 2.204 197 N HA 0.176 4.918 4.740 0.002 0.000 0.219 197 N C -0.152 175.353 175.510 -0.008 0.000 1.151 197 N CA -0.068 52.956 53.050 -0.043 0.000 0.867 197 N CB -0.019 38.458 38.487 -0.017 0.000 1.043 197 N HN 0.261 nan 8.380 nan 0.000 0.516 198 S N 0.370 116.073 115.700 0.006 0.000 2.560 198 S HA 0.094 4.565 4.470 0.002 0.000 0.284 198 S C 0.872 175.509 174.600 0.061 0.000 1.327 198 S CA -0.616 57.615 58.200 0.051 0.000 1.055 198 S CB 0.016 63.245 63.200 0.049 0.000 0.868 198 S HN 0.275 nan 8.310 nan 0.000 0.506 199 F N 3.585 123.536 119.950 0.002 0.000 2.045 199 F HA -0.247 4.281 4.527 0.002 0.000 0.297 199 F C 2.414 178.213 175.800 -0.001 0.000 1.114 199 F CA 2.198 60.199 58.000 0.001 0.000 1.207 199 F CB -0.571 38.432 39.000 0.006 0.000 0.964 199 F HN 0.666 nan 8.300 nan 0.000 0.486 200 C N 0.579 120.046 119.300 0.277 0.000 2.491 200 C HA -0.044 4.418 4.460 0.002 0.000 0.277 200 C C 2.154 177.162 174.990 0.030 0.000 1.455 200 C CA 0.379 59.508 59.018 0.185 0.000 1.758 200 C CB -1.284 26.562 27.740 0.176 0.000 1.745 200 C HN 0.440 nan 8.230 nan 0.000 0.558 201 E N 0.476 120.668 120.200 -0.013 0.000 2.474 201 E HA 0.107 4.458 4.350 0.002 0.000 0.194 201 E C 0.371 176.921 176.600 -0.083 0.000 1.041 201 E CA 0.344 56.722 56.400 -0.037 0.000 0.874 201 E CB 0.224 29.909 29.700 -0.025 0.000 0.914 201 E HN 0.383 nan 8.360 nan 0.000 0.498 202 V N 1.646 121.467 119.914 -0.155 0.000 2.427 202 V HA 0.231 4.353 4.120 0.002 0.000 0.286 202 V C 0.827 176.820 176.094 -0.168 0.000 1.034 202 V CA 0.018 62.205 62.300 -0.187 0.000 0.893 202 V CB 1.573 33.224 31.823 -0.286 0.000 0.982 202 V HN 0.184 nan 8.190 nan 0.000 0.452 203 S N 4.435 120.073 115.700 -0.102 0.000 4.585 203 S HA 0.550 5.022 4.470 0.002 0.000 0.155 203 S C -0.707 173.878 174.600 -0.025 0.000 0.954 203 S CA -0.270 57.894 58.200 -0.060 0.000 1.213 203 S CB 0.510 63.694 63.200 -0.026 0.000 1.901 203 S HN 0.517 nan 8.310 nan 0.000 0.805 204 L N 1.709 122.936 121.223 0.007 0.000 2.562 204 L HA 0.690 5.031 4.340 0.002 0.000 0.266 204 L C -1.715 175.196 176.870 0.069 0.000 0.949 204 L CA 0.010 54.879 54.840 0.048 0.000 0.879 204 L CB 1.924 44.019 42.059 0.059 0.000 1.278 204 L HN 0.795 nan 8.230 nan 0.000 0.404 205 Q N 5.572 125.436 119.800 0.107 0.000 2.352 205 Q HA 0.586 4.927 4.340 0.002 0.000 0.270 205 Q C -2.768 173.299 176.000 0.112 0.000 1.006 205 Q CA -1.672 54.191 55.803 0.099 0.000 0.880 205 Q CB 3.009 31.776 28.738 0.049 0.000 1.392 205 Q HN 0.384 nan 8.270 nan 0.000 0.401 206 P HA 0.158 nan 4.420 nan 0.000 0.272 206 P C -1.568 175.662 177.300 -0.116 0.000 1.223 206 P CA 0.316 63.183 63.100 -0.388 0.000 0.784 206 P CB 0.166 31.588 31.700 -0.464 0.000 0.923 207 Y N -3.034 117.074 120.300 -0.321 0.000 2.689 207 Y HA 0.636 5.187 4.550 0.002 0.000 0.333 207 Y C 0.877 176.681 175.900 -0.159 0.000 1.190 207 Y CA -1.099 56.899 58.100 -0.170 0.000 1.063 207 Y CB 0.307 38.718 38.460 -0.081 0.000 1.294 207 Y HN 0.633 nan 8.280 nan 0.000 0.466 208 G N 0.605 109.438 108.800 0.056 0.000 2.283 208 G HA2 -0.234 3.727 3.960 0.002 0.000 0.280 208 G HA3 -0.234 3.727 3.960 0.002 0.000 0.280 208 G C -0.354 174.481 174.900 -0.108 0.000 1.029 208 G CA 0.161 45.272 45.100 0.018 0.000 0.840 208 G HN 0.839 nan 8.290 nan 0.000 0.505 209 V N 0.841 120.668 119.914 -0.143 0.000 2.458 209 V HA 0.282 4.403 4.120 0.002 0.000 0.287 209 V C 1.559 177.623 176.094 -0.050 0.000 1.009 209 V CA 1.043 63.198 62.300 -0.242 0.000 1.091 209 V CB -0.721 30.966 31.823 -0.227 0.000 0.960 209 V HN 0.693 nan 8.190 nan 0.000 0.476 210 F N 3.219 123.158 119.950 -0.018 0.000 3.048 210 F HA -0.267 4.261 4.527 0.002 0.000 0.287 210 F C 1.553 177.407 175.800 0.090 0.000 0.796 210 F CA 1.569 59.600 58.000 0.052 0.000 1.111 210 F CB -2.246 36.777 39.000 0.038 0.000 1.320 210 F HN 0.720 nan 8.300 nan 0.000 0.430 211 T N -6.092 108.591 114.554 0.216 0.000 2.993 211 T HA 0.120 4.471 4.350 0.002 0.000 0.260 211 T C 0.539 175.370 174.700 0.219 0.000 0.939 211 T CA 0.237 62.455 62.100 0.196 0.000 0.886 211 T CB -0.080 68.844 68.868 0.093 0.000 1.209 211 T HN 0.364 nan 8.240 nan 0.000 0.518 212 H N 3.258 122.385 119.070 0.094 0.000 3.034 212 H HA 0.117 4.674 4.556 0.003 0.000 0.324 212 H C 1.620 176.988 175.328 0.067 0.000 1.015 212 H CA 0.492 56.580 56.048 0.066 0.000 1.429 212 H CB 0.936 30.726 29.762 0.046 0.000 1.429 212 H HN 0.449 nan 8.280 nan 0.000 0.585 213 R N 3.488 123.865 120.500 -0.205 0.000 2.241 213 R HA -0.109 4.232 4.340 0.002 0.000 0.224 213 R C 1.074 177.432 176.300 0.096 0.000 1.101 213 R CA 1.433 57.400 56.100 -0.222 0.000 0.995 213 R CB -0.331 29.665 30.300 -0.508 0.000 0.870 213 R HN 0.724 nan 8.270 nan 0.000 0.463 214 H N 0.033 119.288 119.070 0.309 0.000 2.502 214 H HA 0.006 4.563 4.556 0.002 0.000 0.283 214 H C 2.016 177.265 175.328 -0.132 0.000 1.015 214 H CA 0.299 56.421 56.048 0.122 0.000 1.298 214 H CB 0.236 30.017 29.762 0.031 0.000 1.411 214 H HN 0.237 nan 8.280 nan 0.000 0.556 215 Q N 1.430 121.284 119.800 0.090 0.000 2.030 215 Q HA -0.107 4.235 4.340 0.002 0.000 0.204 215 Q C -0.719 175.249 176.000 -0.052 0.000 0.986 215 Q CA 1.537 57.365 55.803 0.042 0.000 0.843 215 Q CB -0.955 27.917 28.738 0.224 0.000 0.904 215 Q HN 0.446 nan 8.270 nan 0.000 0.420 216 P HA -0.115 nan 4.420 nan 0.000 0.221 216 P C 1.089 178.400 177.300 0.018 0.000 1.150 216 P CA 1.245 64.266 63.100 -0.132 0.000 0.800 216 P CB -0.187 31.278 31.700 -0.391 0.000 0.787 217 E N 0.464 120.753 120.200 0.149 0.000 2.038 217 E HA -0.165 4.187 4.350 0.002 0.000 0.195 217 E C 2.102 178.714 176.600 0.021 0.000 1.000 217 E CA 1.112 57.571 56.400 0.098 0.000 0.803 217 E CB -0.532 29.315 29.700 0.246 0.000 0.750 217 E HN 0.136 nan 8.360 nan 0.000 0.448 218 I N 1.070 121.633 120.570 -0.011 0.000 2.163 218 I HA -0.281 3.891 4.170 0.002 0.000 0.243 218 I C 2.632 178.713 176.117 -0.061 0.000 1.085 218 I CA 1.197 62.475 61.300 -0.036 0.000 1.347 218 I CB -0.356 37.580 38.000 -0.105 0.000 1.044 218 I HN 0.216 nan 8.210 nan 0.000 0.408 219 A N 0.299 123.063 122.820 -0.093 0.000 1.873 219 A HA -0.187 4.134 4.320 0.002 0.000 0.215 219 A C 2.396 179.878 177.584 -0.170 0.000 1.186 219 A CA 2.386 54.339 52.037 -0.139 0.000 0.616 219 A CB -1.150 17.753 19.000 -0.160 0.000 0.823 219 A HN 0.378 nan 8.150 nan 0.000 0.442 220 T N -0.575 113.854 114.554 -0.208 0.000 2.652 220 T HA -0.177 4.175 4.350 0.002 0.000 0.267 220 T C 1.863 176.347 174.700 -0.360 0.000 1.039 220 T CA 1.687 63.596 62.100 -0.319 0.000 1.153 220 T CB -0.522 68.063 68.868 -0.471 0.000 0.863 220 T HN 0.579 nan 8.240 nan 0.000 0.428 221 H N 0.607 119.527 119.070 -0.251 0.000 2.423 221 H HA 0.148 4.706 4.556 0.002 0.000 0.297 221 H C 2.218 177.443 175.328 -0.171 0.000 1.075 221 H CA 0.862 56.762 56.048 -0.247 0.000 1.342 221 H CB -0.272 29.301 29.762 -0.316 0.000 1.395 221 H HN 0.302 nan 8.280 nan 0.000 0.530 222 L N -0.495 120.697 121.223 -0.052 0.000 2.395 222 L HA 0.059 4.400 4.340 0.002 0.000 0.218 222 L C 1.408 178.208 176.870 -0.116 0.000 1.130 222 L CA 0.584 55.371 54.840 -0.088 0.000 0.826 222 L CB -0.053 41.956 42.059 -0.084 0.000 0.941 222 L HN 0.334 nan 8.230 nan 0.000 0.451 223 G N 0.598 109.316 108.800 -0.136 0.000 2.246 223 G HA2 -0.125 3.837 3.960 0.002 0.000 0.273 223 G HA3 -0.125 3.837 3.960 0.002 0.000 0.273 223 G C 0.056 174.868 174.900 -0.147 0.000 1.055 223 G CA 0.227 45.243 45.100 -0.140 0.000 0.851 223 G HN 0.619 nan 8.290 nan 0.000 0.500 224 A N -0.384 122.331 122.820 -0.175 0.000 2.513 224 A HA 0.608 4.929 4.320 0.002 0.000 0.296 224 A C -0.463 176.928 177.584 -0.321 0.000 1.052 224 A CA -0.507 51.398 52.037 -0.219 0.000 0.714 224 A CB 1.174 20.078 19.000 -0.159 0.000 1.279 224 A HN 0.148 nan 8.150 nan 0.000 0.397 225 D N 1.487 121.552 120.400 -0.557 0.000 2.455 225 D HA 0.372 5.013 4.640 0.002 0.000 0.241 225 D C 0.336 176.204 176.300 -0.720 0.000 1.138 225 D CA 0.839 54.269 54.000 -0.949 0.000 0.877 225 D CB 1.479 41.036 40.800 -2.073 0.000 1.187 225 D HN 0.902 nan 8.370 nan 0.000 0.451 226 V N -0.551 119.168 119.914 -0.327 0.000 3.007 226 V HA 0.512 4.634 4.120 0.002 0.000 0.311 226 V C -0.485 175.811 176.094 0.337 0.000 1.120 226 V CA -1.102 61.245 62.300 0.077 0.000 0.980 226 V CB 2.258 34.120 31.823 0.065 0.000 1.033 226 V HN 0.236 nan 8.190 nan 0.000 0.429 227 I N 3.414 124.225 120.570 0.403 0.000 2.396 227 I HA 0.492 4.663 4.170 0.002 0.000 0.292 227 I C -0.623 175.631 176.117 0.229 0.000 0.999 227 I CA 0.038 61.528 61.300 0.316 0.000 1.310 227 I CB 1.103 39.237 38.000 0.225 0.000 1.404 227 I HN 0.836 nan 8.210 nan 0.000 0.496 228 F N 5.378 125.324 119.950 -0.006 0.000 2.579 228 F HA 0.496 5.024 4.527 0.002 0.000 0.325 228 F C -0.812 174.852 175.800 -0.227 0.000 1.162 228 F CA -0.397 57.545 58.000 -0.097 0.000 0.946 228 F CB 1.606 40.556 39.000 -0.083 0.000 1.211 228 F HN 0.342 nan 8.300 nan 0.000 0.447 229 T N 8.161 122.117 114.554 -0.996 0.000 2.864 229 T HA 0.423 4.774 4.350 0.002 0.000 0.299 229 T C -2.930 171.026 174.700 -1.239 0.000 1.011 229 T CA -1.225 60.254 62.100 -1.035 0.000 0.975 229 T CB 1.784 70.292 68.868 -0.599 0.000 0.962 229 T HN 0.337 nan 8.240 nan 0.000 0.448 230 P HA 0.552 nan 4.420 nan 0.000 0.282 230 P C -1.224 175.503 177.300 -0.954 0.000 1.259 230 P CA -0.607 61.728 63.100 -1.276 0.000 0.826 230 P CB 0.979 31.627 31.700 -1.754 0.000 1.064 231 H N -0.299 118.652 119.070 -0.198 0.000 2.806 231 H HA 0.479 5.037 4.556 0.003 0.000 0.367 231 H C -0.825 174.682 175.328 0.298 0.000 1.136 231 H CA -0.753 55.345 56.048 0.083 0.000 1.178 231 H CB 1.317 31.091 29.762 0.019 0.000 1.718 231 H HN 0.204 nan 8.280 nan 0.000 0.540 232 L N 2.377 123.822 121.223 0.369 0.000 2.265 232 L HA 0.618 4.960 4.340 0.002 0.000 0.288 232 L C 0.442 177.297 176.870 -0.025 0.000 1.058 232 L CA 0.231 55.138 54.840 0.112 0.000 0.809 232 L CB 0.365 42.375 42.059 -0.082 0.000 1.179 232 L HN 0.810 nan 8.230 nan 0.000 0.429 233 G N 2.908 111.573 108.800 -0.225 0.000 2.509 233 G HA2 0.269 4.230 3.960 0.002 0.000 0.328 233 G HA3 0.269 4.230 3.960 0.002 0.000 0.328 233 G C -0.519 174.102 174.900 -0.467 0.000 1.194 233 G CA -0.717 44.218 45.100 -0.274 0.000 0.967 233 G HN 0.729 nan 8.290 nan 0.000 0.488 234 N N -0.305 118.298 118.700 -0.163 0.000 3.322 234 N HA 0.302 5.044 4.740 0.002 0.000 0.290 234 N C -0.955 174.568 175.510 0.022 0.000 1.297 234 N CA -0.488 52.468 53.050 -0.156 0.000 1.167 234 N CB -0.338 38.080 38.487 -0.114 0.000 1.434 234 N HN 0.416 nan 8.380 nan 0.000 0.526 235 F N -2.728 117.190 119.950 -0.052 0.000 2.678 235 F HA 0.556 5.084 4.527 0.003 0.000 0.308 235 F C -2.392 173.390 175.800 -0.029 0.000 1.118 235 F CA -2.022 55.963 58.000 -0.026 0.000 0.959 235 F CB 0.953 39.949 39.000 -0.007 0.000 1.305 235 F HN -0.267 nan 8.300 nan 0.000 0.443 236 P HA 0.034 nan 4.420 nan 0.000 0.221 236 P C -0.338 176.986 177.300 0.039 0.000 1.155 236 P CA 1.026 64.130 63.100 0.006 0.000 0.812 236 P CB 0.533 32.229 31.700 -0.007 0.000 0.801 237 R N -0.266 120.365 120.500 0.218 0.000 2.621 237 R HA 0.619 4.960 4.340 0.002 0.000 0.284 237 R C -0.053 176.433 176.300 0.310 0.000 0.998 237 R CA -0.121 56.085 56.100 0.177 0.000 0.895 237 R CB 2.228 32.573 30.300 0.075 0.000 1.195 237 R HN 0.228 nan 8.270 nan 0.000 0.450 238 G N 1.988 110.934 108.800 0.243 0.000 2.428 238 G HA2 0.041 4.003 3.960 0.002 0.000 0.681 238 G HA3 0.041 4.003 3.960 0.002 0.000 0.681 238 G C -1.376 173.689 174.900 0.275 0.000 1.340 238 G CA -1.037 44.192 45.100 0.215 0.000 0.915 238 G HN 0.409 nan 8.290 nan 0.000 0.645 239 I N 0.703 121.377 120.570 0.173 0.000 2.533 239 I HA 0.630 4.802 4.170 0.002 0.000 0.290 239 I C -0.214 176.001 176.117 0.164 0.000 1.056 239 I CA -0.894 60.518 61.300 0.187 0.000 1.057 239 I CB 2.068 40.124 38.000 0.093 0.000 1.240 239 I HN 0.640 nan 8.210 nan 0.000 0.423 240 L N 6.579 127.915 121.223 0.189 0.000 2.341 240 L HA 0.558 4.899 4.340 0.002 0.000 0.278 240 L C -0.997 175.966 176.870 0.155 0.000 1.005 240 L CA -0.148 54.764 54.840 0.120 0.000 0.818 240 L CB 1.368 43.460 42.059 0.056 0.000 1.259 240 L HN 0.555 nan 8.230 nan 0.000 0.418 241 E N 3.360 123.642 120.200 0.137 0.000 2.176 241 E HA 0.364 4.715 4.350 0.002 0.000 0.267 241 E C -1.144 175.513 176.600 0.095 0.000 0.893 241 E CA -0.724 55.766 56.400 0.151 0.000 0.761 241 E CB 2.026 31.844 29.700 0.197 0.000 1.133 241 E HN 0.476 nan 8.360 nan 0.000 0.409 242 T N 3.736 118.335 114.554 0.075 0.000 2.772 242 T HA 0.459 4.811 4.350 0.002 0.000 0.288 242 T C -0.079 174.663 174.700 0.070 0.000 0.994 242 T CA -0.409 61.723 62.100 0.054 0.000 0.951 242 T CB 0.255 69.134 68.868 0.018 0.000 0.933 242 T HN 0.295 nan 8.240 nan 0.000 0.447 243 I N 3.168 123.788 120.570 0.083 0.000 2.410 243 I HA 0.342 4.513 4.170 0.002 0.000 0.286 243 I C -0.026 176.149 176.117 0.095 0.000 1.009 243 I CA -0.656 60.701 61.300 0.096 0.000 1.111 243 I CB 1.936 39.999 38.000 0.106 0.000 1.262 243 I HN 0.469 nan 8.210 nan 0.000 0.443 244 T N 4.913 119.524 114.554 0.095 0.000 2.792 244 T HA 0.517 4.868 4.350 0.002 0.000 0.280 244 T C -0.607 174.168 174.700 0.126 0.000 0.990 244 T CA -0.367 61.795 62.100 0.103 0.000 0.960 244 T CB 0.996 69.910 68.868 0.077 0.000 0.939 244 T HN 0.530 nan 8.240 nan 0.000 0.439 245 C N 2.238 121.623 119.300 0.141 0.000 2.802 245 C HA 0.656 5.118 4.460 0.002 0.000 0.307 245 C C 0.221 175.300 174.990 0.149 0.000 1.222 245 C CA -1.220 57.877 59.018 0.133 0.000 1.580 245 C CB 1.751 29.545 27.740 0.089 0.000 2.119 245 C HN 0.919 nan 8.230 nan 0.000 0.479 246 R N 1.521 122.080 120.500 0.099 0.000 2.221 246 R HA 0.605 4.947 4.340 0.002 0.000 0.327 246 R C -0.817 175.467 176.300 -0.026 0.000 1.033 246 R CA -0.353 55.734 56.100 -0.021 0.000 0.887 246 R CB 0.367 30.643 30.300 -0.040 0.000 1.057 246 R HN 0.708 nan 8.270 nan 0.000 0.455 247 L N 3.600 124.790 121.223 -0.057 0.000 2.452 247 L HA 0.179 4.520 4.340 0.002 0.000 0.267 247 L C 0.734 177.582 176.870 -0.037 0.000 1.188 247 L CA -0.046 54.775 54.840 -0.031 0.000 0.821 247 L CB 0.498 42.543 42.059 -0.023 0.000 1.102 247 L HN 0.578 nan 8.230 nan 0.000 0.470 248 K N 1.568 121.955 120.400 -0.022 0.000 2.485 248 K HA -0.010 4.311 4.320 0.002 0.000 0.277 248 K C 0.226 176.812 176.600 -0.022 0.000 0.990 248 K CA -0.167 56.109 56.287 -0.019 0.000 0.994 248 K CB 0.692 33.184 32.500 -0.014 0.000 0.906 248 K HN 0.575 nan 8.250 nan 0.000 0.488 249 S N 2.634 118.321 115.700 -0.021 0.000 2.593 249 S HA 0.115 4.586 4.470 0.002 0.000 0.300 249 S C 1.113 175.707 174.600 -0.010 0.000 1.267 249 S CA 1.209 59.398 58.200 -0.019 0.000 1.065 249 S CB -0.376 62.816 63.200 -0.014 0.000 0.807 249 S HN 0.946 nan 8.310 nan 0.000 0.499 250 G N 2.961 111.757 108.800 -0.007 0.000 2.253 250 G HA2 -0.255 3.706 3.960 0.002 0.000 0.251 250 G HA3 -0.255 3.706 3.960 0.002 0.000 0.251 250 G C 0.241 175.144 174.900 0.005 0.000 0.998 250 G CA 0.063 45.164 45.100 0.001 0.000 0.621 250 G HN 1.128 nan 8.290 nan 0.000 0.524 251 V N 2.708 122.623 119.914 0.002 0.000 2.673 251 V HA 0.481 4.602 4.120 0.002 0.000 0.303 251 V C 1.175 177.282 176.094 0.023 0.000 1.046 251 V CA 0.966 63.270 62.300 0.007 0.000 1.126 251 V CB 0.986 32.807 31.823 -0.003 0.000 0.934 251 V HN 0.898 nan 8.190 nan 0.000 0.487 252 T N 1.454 116.029 114.554 0.035 0.000 2.940 252 T HA 0.288 4.640 4.350 0.002 0.000 0.288 252 T C 0.640 175.399 174.700 0.098 0.000 1.045 252 T CA -0.592 61.543 62.100 0.059 0.000 1.018 252 T CB 1.779 70.678 68.868 0.051 0.000 1.151 252 T HN 0.467 nan 8.240 nan 0.000 0.529 253 Q N 0.533 120.417 119.800 0.140 0.000 2.077 253 Q HA -0.173 4.168 4.340 0.002 0.000 0.206 253 Q C 2.329 178.473 176.000 0.241 0.000 0.989 253 Q CA 2.447 58.401 55.803 0.250 0.000 0.853 253 Q CB -1.009 27.839 28.738 0.185 0.000 0.907 253 Q HN 0.916 nan 8.270 nan 0.000 0.418 254 A N 0.705 123.611 122.820 0.143 0.000 1.972 254 A HA -0.226 4.095 4.320 0.002 0.000 0.219 254 A C 2.037 179.677 177.584 0.092 0.000 1.169 254 A CA 1.741 53.849 52.037 0.117 0.000 0.635 254 A CB -0.636 18.408 19.000 0.074 0.000 0.810 254 A HN 0.605 nan 8.150 nan 0.000 0.446 255 Q N -0.312 119.527 119.800 0.065 0.000 2.119 255 Q HA -0.097 4.244 4.340 0.002 0.000 0.201 255 Q C 1.878 177.875 176.000 -0.005 0.000 0.972 255 Q CA 1.731 57.550 55.803 0.027 0.000 0.847 255 Q CB -0.155 28.594 28.738 0.018 0.000 0.903 255 Q HN 0.390 nan 8.270 nan 0.000 0.433 256 V N 1.070 120.969 119.914 -0.025 0.000 2.307 256 V HA -0.248 3.873 4.120 0.002 0.000 0.245 256 V C 2.414 178.384 176.094 -0.207 0.000 1.045 256 V CA 1.748 63.935 62.300 -0.188 0.000 1.024 256 V CB -1.060 30.549 31.823 -0.358 0.000 0.651 256 V HN 0.530 nan 8.190 nan 0.000 0.449 257 A N -0.204 122.633 122.820 0.027 0.000 1.883 257 A HA -0.344 3.977 4.320 0.002 0.000 0.217 257 A C 2.196 179.832 177.584 0.086 0.000 1.186 257 A CA 2.412 54.565 52.037 0.193 0.000 0.624 257 A CB -0.628 18.586 19.000 0.357 0.000 0.822 257 A HN 0.584 nan 8.150 nan 0.000 0.444 258 Q N -0.053 119.780 119.800 0.054 0.000 2.061 258 Q HA -0.103 4.238 4.340 0.002 0.000 0.204 258 Q C 2.019 178.020 176.000 0.002 0.000 0.984 258 Q CA 2.530 58.349 55.803 0.028 0.000 0.846 258 Q CB -0.614 28.137 28.738 0.023 0.000 0.902 258 Q HN 0.557 nan 8.270 nan 0.000 0.421 259 A N 0.073 122.881 122.820 -0.020 0.000 1.902 259 A HA -0.123 4.199 4.320 0.002 0.000 0.217 259 A C 2.124 179.684 177.584 -0.040 0.000 1.181 259 A CA 1.547 53.563 52.037 -0.035 0.000 0.623 259 A CB -0.736 18.230 19.000 -0.055 0.000 0.818 259 A HN 0.465 nan 8.150 nan 0.000 0.443 260 L N -1.149 120.059 121.223 -0.026 0.000 2.072 260 L HA -0.204 4.138 4.340 0.002 0.000 0.205 260 L C 2.866 179.765 176.870 0.049 0.000 1.079 260 L CA 1.366 56.231 54.840 0.042 0.000 0.752 260 L CB -0.596 41.531 42.059 0.112 0.000 0.906 260 L HN 0.445 nan 8.230 nan 0.000 0.436 261 Q N -0.485 119.344 119.800 0.048 0.000 2.050 261 Q HA -0.233 4.109 4.340 0.002 0.000 0.202 261 Q C 2.356 178.331 176.000 -0.042 0.000 0.980 261 Q CA 1.347 57.166 55.803 0.027 0.000 0.840 261 Q CB -0.076 28.679 28.738 0.028 0.000 0.898 261 Q HN 0.437 nan 8.270 nan 0.000 0.424 262 Q N -0.195 119.577 119.800 -0.046 0.000 2.124 262 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 262 Q C 2.024 177.951 176.000 -0.122 0.000 0.977 262 Q CA 1.450 57.216 55.803 -0.061 0.000 0.850 262 Q CB -0.325 28.398 28.738 -0.024 0.000 0.901 262 Q HN 0.391 nan 8.270 nan 0.000 0.429 263 A N -0.316 122.374 122.820 -0.217 0.000 1.898 263 A HA -0.135 4.186 4.320 0.002 0.000 0.216 263 A C 1.147 178.352 177.584 -0.631 0.000 1.181 263 A CA 1.241 52.978 52.037 -0.500 0.000 0.620 263 A CB -0.346 18.200 19.000 -0.756 0.000 0.819 263 A HN 0.347 nan 8.150 nan 0.000 0.442 264 Y N -1.743 118.534 120.300 -0.037 0.000 2.453 264 Y HA 0.472 5.023 4.550 0.002 0.000 0.247 264 Y C 2.396 178.238 175.900 -0.097 0.000 1.124 264 Y CA -0.592 57.469 58.100 -0.064 0.000 1.243 264 Y CB -0.529 37.931 38.460 0.000 0.000 1.213 264 Y HN 0.261 nan 8.280 nan 0.000 0.523 265 A N -0.154 122.625 122.820 -0.068 0.000 1.986 265 A HA -0.197 4.124 4.320 0.002 0.000 0.220 265 A C 1.276 178.671 177.584 -0.314 0.000 1.171 265 A CA 1.940 53.840 52.037 -0.228 0.000 0.640 265 A CB -0.602 18.161 19.000 -0.394 0.000 0.811 265 A HN 0.463 nan 8.150 nan 0.000 0.451 266 H N -0.806 118.279 119.070 0.024 0.000 2.505 266 H HA 0.217 4.775 4.556 0.002 0.000 0.286 266 H C -0.505 174.831 175.328 0.014 0.000 1.072 266 H CA -0.065 55.990 56.048 0.011 0.000 1.141 266 H CB 0.297 30.054 29.762 -0.009 0.000 1.550 266 H HN 0.225 nan 8.280 nan 0.000 0.547 267 K N 2.404 122.865 120.400 0.101 0.000 2.281 267 K HA 0.183 4.504 4.320 0.002 0.000 0.272 267 K C -1.744 174.910 176.600 0.091 0.000 1.048 267 K CA -1.780 54.559 56.287 0.088 0.000 0.898 267 K CB 2.186 34.755 32.500 0.115 0.000 1.128 267 K HN 0.085 nan 8.250 nan 0.000 0.460 268 P HA -0.036 nan 4.420 nan 0.000 0.222 268 P C 0.864 178.301 177.300 0.229 0.000 1.153 268 P CA 0.729 63.907 63.100 0.131 0.000 0.798 268 P CB 0.468 32.231 31.700 0.106 0.000 0.796 269 L N -0.681 120.640 121.223 0.163 0.000 2.592 269 L HA 0.145 4.487 4.340 0.002 0.000 0.227 269 L C 0.341 177.360 176.870 0.248 0.000 1.127 269 L CA -0.003 54.976 54.840 0.231 0.000 0.884 269 L CB 0.284 42.346 42.059 0.004 0.000 1.065 269 L HN -0.241 nan 8.230 nan 0.000 0.457 270 V N 0.810 120.789 119.914 0.109 0.000 2.384 270 V HA 0.312 4.433 4.120 0.002 0.000 0.287 270 V C 0.065 176.157 176.094 -0.004 0.000 1.020 270 V CA -0.557 61.721 62.300 -0.036 0.000 0.850 270 V CB 1.674 33.274 31.823 -0.371 0.000 0.987 270 V HN 0.225 nan 8.190 nan 0.000 0.436 271 R N 5.377 125.873 120.500 -0.005 0.000 2.239 271 R HA 0.541 4.883 4.340 0.002 0.000 0.332 271 R C -1.034 175.319 176.300 0.087 0.000 0.988 271 R CA -0.511 55.565 56.100 -0.039 0.000 0.859 271 R CB 1.241 31.440 30.300 -0.169 0.000 1.148 271 R HN 0.584 nan 8.270 nan 0.000 0.482 272 L N 3.970 125.243 121.223 0.084 0.000 2.290 272 L HA 0.303 4.645 4.340 0.002 0.000 0.284 272 L C -0.289 176.685 176.870 0.173 0.000 1.078 272 L CA -0.532 54.417 54.840 0.182 0.000 0.815 272 L CB 0.485 42.654 42.059 0.184 0.000 1.162 272 L HN 0.455 nan 8.230 nan 0.000 0.435 273 Y N 2.340 122.671 120.300 0.051 0.000 2.404 273 Y HA 0.010 4.562 4.550 0.002 0.000 0.344 273 Y C 1.103 177.021 175.900 0.031 0.000 0.995 273 Y CA -0.608 57.504 58.100 0.019 0.000 1.201 273 Y CB 1.041 39.503 38.460 0.002 0.000 1.151 273 Y HN 0.623 nan 8.280 nan 0.000 0.517 274 D N 2.136 122.580 120.400 0.074 0.000 2.097 274 D HA -0.109 4.533 4.640 0.002 0.000 0.195 274 D C 0.219 176.510 176.300 -0.015 0.000 0.989 274 D CA 1.722 55.750 54.000 0.046 0.000 0.827 274 D CB 0.294 41.095 40.800 0.002 0.000 0.966 274 D HN 0.405 nan 8.370 nan 0.000 0.456 275 K N -0.671 119.726 120.400 -0.004 0.000 2.477 275 K HA 0.548 4.870 4.320 0.002 0.000 0.255 275 K C 0.351 176.969 176.600 0.031 0.000 0.952 275 K CA -0.436 55.820 56.287 -0.052 0.000 0.826 275 K CB 2.691 35.163 32.500 -0.047 0.000 1.331 275 K HN 0.174 nan 8.250 nan 0.000 0.437 276 G N -0.078 108.703 108.800 -0.032 0.000 2.828 276 G HA2 -0.173 3.789 3.960 0.002 0.000 0.463 276 G HA3 -0.173 3.789 3.960 0.002 0.000 0.463 276 G C -0.707 174.175 174.900 -0.030 0.000 1.394 276 G CA -0.390 44.709 45.100 -0.002 0.000 0.862 276 G HN 0.828 nan 8.290 nan 0.000 0.540 277 V N -2.609 117.240 119.914 -0.108 0.000 2.789 277 V HA 0.916 5.037 4.120 0.002 0.000 0.311 277 V C -1.992 173.851 176.094 -0.418 0.000 1.073 277 V CA -1.415 60.741 62.300 -0.241 0.000 0.921 277 V CB 2.063 33.811 31.823 -0.124 0.000 1.009 277 V HN 1.069 nan 8.190 nan 0.000 0.426 278 P HA 0.469 nan 4.420 nan 0.000 0.274 278 P C -0.420 176.726 177.300 -0.257 0.000 1.231 278 P CA 0.026 62.729 63.100 -0.661 0.000 0.790 278 P CB 1.379 32.690 31.700 -0.647 0.000 0.951 279 A N 2.242 124.974 122.820 -0.145 0.000 2.301 279 A HA 0.239 4.560 4.320 0.002 0.000 0.312 279 A C 1.122 178.660 177.584 -0.077 0.000 1.182 279 A CA -0.594 51.389 52.037 -0.090 0.000 0.826 279 A CB 0.272 19.239 19.000 -0.054 0.000 1.134 279 A HN 0.559 nan 8.150 nan 0.000 0.501 280 L N 2.579 123.743 121.223 -0.098 0.000 2.079 280 L HA -0.198 4.143 4.340 0.002 0.000 0.210 280 L C 2.554 179.376 176.870 -0.080 0.000 1.081 280 L CA 2.696 57.477 54.840 -0.100 0.000 0.752 280 L CB -0.627 41.319 42.059 -0.189 0.000 0.896 280 L HN 0.899 nan 8.230 nan 0.000 0.433 281 K N -1.629 118.717 120.400 -0.091 0.000 2.281 281 K HA -0.164 4.158 4.320 0.002 0.000 0.203 281 K C 1.281 177.877 176.600 -0.008 0.000 1.046 281 K CA 1.604 57.855 56.287 -0.059 0.000 0.938 281 K CB -0.583 31.881 32.500 -0.059 0.000 0.737 281 K HN 0.338 nan 8.250 nan 0.000 0.458 282 N N 0.708 119.413 118.700 0.009 0.000 2.521 282 N HA -0.046 4.695 4.740 0.002 0.000 0.188 282 N C 1.058 176.616 175.510 0.081 0.000 1.146 282 N CA 0.498 53.576 53.050 0.046 0.000 0.893 282 N CB 0.972 39.498 38.487 0.065 0.000 0.975 282 N HN 0.149 nan 8.380 nan 0.000 0.451 283 V N -0.370 119.591 119.914 0.079 0.000 3.485 283 V HA 0.170 4.291 4.120 0.002 0.000 0.280 283 V C 0.266 176.421 176.094 0.103 0.000 1.495 283 V CA 0.057 62.436 62.300 0.132 0.000 1.018 283 V CB 0.636 32.539 31.823 0.133 0.000 0.818 283 V HN -0.206 nan 8.190 nan 0.000 0.436 284 V N 2.340 122.289 119.914 0.058 0.000 2.599 284 V HA 0.442 4.564 4.120 0.002 0.000 0.300 284 V C 1.647 177.768 176.094 0.046 0.000 1.034 284 V CA 1.529 63.856 62.300 0.045 0.000 1.115 284 V CB 0.138 31.974 31.823 0.022 0.000 0.934 284 V HN 0.766 nan 8.190 nan 0.000 0.485 285 G N 4.025 112.846 108.800 0.035 0.000 2.179 285 G HA2 -0.220 3.741 3.960 0.002 0.000 0.260 285 G HA3 -0.220 3.741 3.960 0.002 0.000 0.260 285 G C -0.111 174.811 174.900 0.037 0.000 0.977 285 G CA 0.345 45.457 45.100 0.020 0.000 0.641 285 G HN 0.551 nan 8.290 nan 0.000 0.533 286 L N 0.194 121.455 121.223 0.063 0.000 2.313 286 L HA 0.558 4.900 4.340 0.002 0.000 0.268 286 L C -1.410 175.427 176.870 -0.055 0.000 1.010 286 L CA -2.251 52.617 54.840 0.047 0.000 0.814 286 L CB 2.171 44.375 42.059 0.243 0.000 1.304 286 L HN -0.128 nan 8.230 nan 0.000 0.441 287 P HA 0.108 nan 4.420 nan 0.000 0.261 287 P C -0.229 176.844 177.300 -0.378 0.000 1.352 287 P CA 0.176 63.067 63.100 -0.347 0.000 0.891 287 P CB 0.084 31.506 31.700 -0.462 0.000 1.383 288 F N 0.444 120.400 119.950 0.009 0.000 2.368 288 F HA 0.343 4.872 4.527 0.003 0.000 0.315 288 F C 1.242 177.039 175.800 -0.005 0.000 1.145 288 F CA -0.848 57.150 58.000 -0.003 0.000 1.095 288 F CB 0.208 39.214 39.000 0.009 0.000 1.286 288 F HN -0.101 nan 8.300 nan 0.000 0.530 289 C N 1.963 121.385 119.300 0.203 0.000 2.319 289 C HA 0.549 5.011 4.460 0.002 0.000 0.323 289 C C -1.093 173.950 174.990 0.088 0.000 1.277 289 C CA -0.649 58.429 59.018 0.100 0.000 1.517 289 C CB -0.531 27.222 27.740 0.023 0.000 2.206 289 C HN 0.668 nan 8.230 nan 0.000 0.486 290 D N 4.918 125.370 120.400 0.087 0.000 2.168 290 D HA 0.628 5.269 4.640 0.002 0.000 0.246 290 D C -0.427 175.891 176.300 0.030 0.000 1.050 290 D CA 0.178 54.236 54.000 0.096 0.000 0.857 290 D CB 1.425 42.292 40.800 0.113 0.000 1.169 290 D HN 0.567 nan 8.370 nan 0.000 0.453 291 I N 1.148 121.768 120.570 0.083 0.000 2.534 291 I HA 0.562 4.733 4.170 0.002 0.000 0.288 291 I C 0.352 176.551 176.117 0.136 0.000 1.077 291 I CA -0.675 60.672 61.300 0.078 0.000 1.051 291 I CB 2.314 40.374 38.000 0.100 0.000 1.234 291 I HN 0.313 nan 8.210 nan 0.000 0.425 292 G N 4.884 113.719 108.800 0.058 0.000 2.658 292 G HA2 0.877 4.839 3.960 0.002 0.000 0.292 292 G HA3 0.877 4.839 3.960 0.002 0.000 0.292 292 G C -1.505 173.536 174.900 0.235 0.000 1.320 292 G CA -0.583 44.591 45.100 0.124 0.000 0.933 292 G HN 0.589 nan 8.290 nan 0.000 0.476 293 F N -1.786 118.188 119.950 0.040 0.000 2.741 293 F HA 0.874 5.402 4.527 0.002 0.000 0.311 293 F C -0.677 175.149 175.800 0.042 0.000 1.149 293 F CA -1.283 56.742 58.000 0.041 0.000 0.930 293 F CB 1.356 40.392 39.000 0.060 0.000 1.312 293 F HN 1.001 nan 8.300 nan 0.000 0.450 294 A N 1.311 124.167 122.820 0.060 0.000 2.539 294 A HA 0.844 5.165 4.320 0.002 0.000 0.296 294 A C -2.135 175.565 177.584 0.193 0.000 1.073 294 A CA -0.907 51.110 52.037 -0.034 0.000 0.700 294 A CB 1.880 20.862 19.000 -0.031 0.000 1.296 294 A HN 1.065 nan 8.150 nan 0.000 0.405 295 V N 1.341 121.346 119.914 0.151 0.000 2.588 295 V HA 0.649 4.770 4.120 0.002 0.000 0.304 295 V C -0.430 175.730 176.094 0.111 0.000 1.042 295 V CA -0.365 62.043 62.300 0.180 0.000 0.877 295 V CB 1.696 33.652 31.823 0.222 0.000 0.996 295 V HN 0.961 nan 8.190 nan 0.000 0.425 296 Q N 2.981 122.853 119.800 0.120 0.000 2.274 296 Q HA 0.579 4.920 4.340 0.002 0.000 0.268 296 Q C 0.500 176.571 176.000 0.119 0.000 1.015 296 Q CA 0.430 56.293 55.803 0.099 0.000 0.775 296 Q CB 1.942 30.728 28.738 0.081 0.000 1.256 296 Q HN 1.181 nan 8.270 nan 0.000 0.442 297 G N 3.395 112.245 108.800 0.084 0.000 2.622 297 G HA2 -0.367 3.595 3.960 0.002 0.000 0.307 297 G HA3 -0.367 3.595 3.960 0.002 0.000 0.307 297 G C 0.215 175.135 174.900 0.032 0.000 1.226 297 G CA 0.566 45.706 45.100 0.066 0.000 0.997 297 G HN 0.751 nan 8.290 nan 0.000 0.551 298 E N 1.298 121.477 120.200 -0.035 0.000 2.444 298 E HA 0.138 4.490 4.350 0.002 0.000 0.191 298 E C 0.107 176.526 176.600 -0.302 0.000 1.041 298 E CA -0.054 56.251 56.400 -0.160 0.000 0.883 298 E CB 0.139 29.703 29.700 -0.226 0.000 1.024 298 E HN 0.552 nan 8.360 nan 0.000 0.470 299 H N 0.624 119.722 119.070 0.048 0.000 2.492 299 H HA 0.374 4.931 4.556 0.002 0.000 0.345 299 H C -0.693 174.679 175.328 0.074 0.000 1.136 299 H CA -0.813 55.267 56.048 0.054 0.000 1.202 299 H CB 2.216 32.006 29.762 0.048 0.000 1.524 299 H HN -0.003 nan 8.280 nan 0.000 0.506 300 L N 3.134 124.475 121.223 0.196 0.000 2.365 300 L HA 0.495 4.836 4.340 0.002 0.000 0.273 300 L C -1.217 175.755 176.870 0.169 0.000 1.000 300 L CA -0.440 54.507 54.840 0.177 0.000 0.819 300 L CB 1.204 43.337 42.059 0.123 0.000 1.284 300 L HN 0.509 nan 8.230 nan 0.000 0.418 301 I N 6.374 127.050 120.570 0.177 0.000 2.411 301 I HA 0.441 4.613 4.170 0.002 0.000 0.284 301 I C -0.758 175.469 176.117 0.183 0.000 1.012 301 I CA -0.325 61.060 61.300 0.141 0.000 1.119 301 I CB 1.746 39.803 38.000 0.095 0.000 1.261 301 I HN 0.576 nan 8.210 nan 0.000 0.448 302 I N 7.280 127.945 120.570 0.158 0.000 2.474 302 I HA 0.566 4.737 4.170 0.002 0.000 0.294 302 I C -1.186 175.003 176.117 0.119 0.000 1.005 302 I CA -0.622 60.787 61.300 0.181 0.000 1.113 302 I CB 1.668 39.757 38.000 0.148 0.000 1.289 302 I HN 0.191 nan 8.210 nan 0.000 0.436 303 V N 7.107 127.081 119.914 0.099 0.000 2.487 303 V HA 0.808 4.930 4.120 0.002 0.000 0.298 303 V C -0.196 175.915 176.094 0.029 0.000 1.028 303 V CA -0.462 61.865 62.300 0.044 0.000 0.860 303 V CB 1.379 33.197 31.823 -0.008 0.000 0.991 303 V HN 0.823 nan 8.190 nan 0.000 0.427 304 A N 3.356 126.202 122.820 0.042 0.000 2.374 304 A HA 0.909 5.230 4.320 0.002 0.000 0.305 304 A C -0.118 177.493 177.584 0.046 0.000 1.053 304 A CA -0.421 51.642 52.037 0.042 0.000 0.726 304 A CB 1.756 20.799 19.000 0.071 0.000 1.229 304 A HN 0.900 nan 8.150 nan 0.000 0.431 305 T N -0.227 114.344 114.554 0.027 0.000 2.942 305 T HA 0.880 5.231 4.350 0.002 0.000 0.289 305 T C -0.609 174.128 174.700 0.063 0.000 1.044 305 T CA -0.449 61.676 62.100 0.042 0.000 1.023 305 T CB 1.719 70.592 68.868 0.008 0.000 1.123 305 T HN 1.023 nan 8.240 nan 0.000 0.512 306 E N -0.025 120.218 120.200 0.072 0.000 2.416 306 E HA 0.312 4.664 4.350 0.002 0.000 0.280 306 E C -1.867 174.775 176.600 0.071 0.000 1.055 306 E CA -0.993 55.452 56.400 0.075 0.000 0.825 306 E CB 1.049 30.785 29.700 0.061 0.000 1.312 306 E HN 0.510 nan 8.360 nan 0.000 0.452 307 D N 1.316 121.756 120.400 0.066 0.000 2.343 307 D HA 0.004 4.645 4.640 0.002 0.000 0.255 307 D C 0.878 177.205 176.300 0.045 0.000 1.187 307 D CA -0.122 53.913 54.000 0.059 0.000 0.875 307 D CB 0.744 41.575 40.800 0.050 0.000 1.136 307 D HN 0.602 nan 8.370 nan 0.000 0.469 308 N N 4.505 123.231 118.700 0.042 0.000 2.348 308 N HA -0.191 4.551 4.740 0.002 0.000 0.185 308 N C 1.420 176.947 175.510 0.027 0.000 1.019 308 N CA 0.863 53.921 53.050 0.013 0.000 0.880 308 N CB -0.086 38.392 38.487 -0.015 0.000 0.965 308 N HN 0.510 nan 8.380 nan 0.000 0.437 309 L N -0.464 120.779 121.223 0.033 0.000 2.554 309 L HA 0.248 4.589 4.340 0.002 0.000 0.225 309 L C 1.796 178.693 176.870 0.045 0.000 1.104 309 L CA -0.004 54.857 54.840 0.035 0.000 0.866 309 L CB 0.065 42.133 42.059 0.015 0.000 1.047 309 L HN 0.058 nan 8.230 nan 0.000 0.468 310 L N -0.849 120.406 121.223 0.053 0.000 2.814 310 L HA 0.137 4.479 4.340 0.002 0.000 0.182 310 L C 2.142 179.038 176.870 0.044 0.000 1.386 310 L CA -0.004 54.892 54.840 0.093 0.000 1.190 310 L CB -0.643 41.477 42.059 0.101 0.000 1.399 310 L HN -0.124 nan 8.230 nan 0.000 0.685 311 K N 1.245 121.652 120.400 0.010 0.000 2.209 311 K HA -0.080 4.241 4.320 0.002 0.000 0.204 311 K C 1.635 178.238 176.600 0.006 0.000 1.048 311 K CA 1.452 57.732 56.287 -0.011 0.000 0.940 311 K CB -0.743 31.752 32.500 -0.008 0.000 0.729 311 K HN 0.413 nan 8.250 nan 0.000 0.451 312 G N -1.667 107.145 108.800 0.020 0.000 2.744 312 G HA2 0.220 4.182 3.960 0.002 0.000 0.211 312 G HA3 0.220 4.182 3.960 0.002 0.000 0.211 312 G C 0.754 175.675 174.900 0.035 0.000 1.143 312 G CA 0.712 45.824 45.100 0.020 0.000 0.788 312 G HN 0.481 nan 8.290 nan 0.000 0.534 313 A N -0.479 122.366 122.820 0.042 0.000 1.508 313 A HA 0.705 5.026 4.320 0.002 0.000 0.143 313 A C 2.084 179.697 177.584 0.048 0.000 1.532 313 A CA 1.138 53.211 52.037 0.059 0.000 2.572 313 A CB -1.005 18.038 19.000 0.071 0.000 2.693 313 A HN 0.685 nan 8.150 nan 0.000 1.315 314 A N 0.119 122.970 122.820 0.051 0.000 1.902 314 A HA 0.240 4.561 4.320 0.002 0.000 0.217 314 A C 2.382 179.992 177.584 0.042 0.000 1.181 314 A CA 2.811 54.875 52.037 0.044 0.000 0.623 314 A CB -1.168 17.871 19.000 0.065 0.000 0.818 314 A HN 1.593 nan 8.150 nan 0.000 0.443 315 A N -0.940 121.926 122.820 0.076 0.000 1.930 315 A HA -0.185 4.136 4.320 0.002 0.000 0.217 315 A C 2.176 179.659 177.584 -0.169 0.000 1.175 315 A CA 1.833 53.749 52.037 -0.203 0.000 0.627 315 A CB -0.521 18.362 19.000 -0.195 0.000 0.815 315 A HN 0.660 nan 8.150 nan 0.000 0.443 316 Q N -0.529 119.230 119.800 -0.068 0.000 2.079 316 Q HA -0.048 4.294 4.340 0.002 0.000 0.200 316 Q C 2.147 178.146 176.000 -0.001 0.000 0.974 316 Q CA 1.511 57.290 55.803 -0.041 0.000 0.840 316 Q CB -0.381 28.344 28.738 -0.021 0.000 0.898 316 Q HN 0.586 nan 8.270 nan 0.000 0.430 317 A N -0.124 122.714 122.820 0.029 0.000 1.873 317 A HA -0.187 4.134 4.320 0.002 0.000 0.218 317 A C 2.217 179.832 177.584 0.053 0.000 1.193 317 A CA 1.836 53.948 52.037 0.125 0.000 0.629 317 A CB -0.961 18.134 19.000 0.158 0.000 0.826 317 A HN 0.317 nan 8.150 nan 0.000 0.447 318 V N -0.066 119.798 119.914 -0.084 0.000 2.358 318 V HA -0.290 3.832 4.120 0.002 0.000 0.246 318 V C 2.704 178.767 176.094 -0.050 0.000 1.047 318 V CA 2.192 64.433 62.300 -0.099 0.000 1.035 318 V CB -0.804 30.878 31.823 -0.234 0.000 0.658 318 V HN 0.765 nan 8.190 nan 0.000 0.452 319 Q N -0.778 118.972 119.800 -0.083 0.000 2.112 319 Q HA -0.285 4.057 4.340 0.002 0.000 0.206 319 Q C 2.345 178.368 176.000 0.038 0.000 0.987 319 Q CA 2.580 58.362 55.803 -0.035 0.000 0.858 319 Q CB -0.302 28.395 28.738 -0.067 0.000 0.905 319 Q HN 0.700 nan 8.270 nan 0.000 0.420 320 C N -0.087 119.253 119.300 0.068 0.000 2.425 320 C HA -0.061 4.400 4.460 0.002 0.000 0.277 320 C C 2.837 177.970 174.990 0.238 0.000 1.280 320 C CA 0.717 59.839 59.018 0.173 0.000 1.744 320 C CB -1.302 26.619 27.740 0.302 0.000 1.989 320 C HN 0.703 nan 8.230 nan 0.000 0.491 321 A N 1.284 124.119 122.820 0.025 0.000 1.933 321 A HA -0.173 4.149 4.320 0.002 0.000 0.218 321 A C 1.903 179.675 177.584 0.313 0.000 1.175 321 A CA 1.843 53.905 52.037 0.041 0.000 0.628 321 A CB -0.552 18.220 19.000 -0.380 0.000 0.814 321 A HN 0.644 nan 8.150 nan 0.000 0.444 322 N N 0.220 119.068 118.700 0.248 0.000 2.120 322 N HA -0.103 4.638 4.740 0.002 0.000 0.188 322 N C 1.630 177.228 175.510 0.146 0.000 1.024 322 N CA 1.596 54.832 53.050 0.310 0.000 0.852 322 N CB -0.445 38.202 38.487 0.266 0.000 1.003 322 N HN 0.585 nan 8.380 nan 0.000 0.424 323 I N 0.563 121.192 120.570 0.099 0.000 2.202 323 I HA -0.205 3.966 4.170 0.002 0.000 0.242 323 I C 2.456 178.553 176.117 -0.033 0.000 1.091 323 I CA 0.755 62.073 61.300 0.031 0.000 1.368 323 I CB -0.122 37.896 38.000 0.031 0.000 1.058 323 I HN 0.012 nan 8.210 nan 0.000 0.410 324 R N 1.212 121.698 120.500 -0.024 0.000 2.105 324 R HA -0.165 4.176 4.340 0.002 0.000 0.239 324 R C 1.496 177.510 176.300 -0.477 0.000 1.135 324 R CA 1.968 57.920 56.100 -0.247 0.000 0.967 324 R CB -0.507 29.655 30.300 -0.231 0.000 0.861 324 R HN 0.283 nan 8.270 nan 0.000 0.442 325 F N -1.565 118.284 119.950 -0.169 0.000 2.682 325 F HA 0.362 4.890 4.527 0.002 0.000 0.308 325 F C 1.324 176.761 175.800 -0.605 0.000 1.093 325 F CA 0.386 58.154 58.000 -0.388 0.000 1.244 325 F CB 0.951 39.675 39.000 -0.461 0.000 1.052 325 F HN 0.250 nan 8.300 nan 0.000 0.573 326 G N -0.108 108.524 108.800 -0.281 0.000 2.137 326 G HA2 -0.302 3.659 3.960 0.002 0.000 0.237 326 G HA3 -0.302 3.659 3.960 0.002 0.000 0.237 326 G C -0.220 174.586 174.900 -0.156 0.000 1.002 326 G CA -0.313 44.664 45.100 -0.205 0.000 0.702 326 G HN 0.235 nan 8.290 nan 0.000 0.515 327 Y N 0.124 120.499 120.300 0.126 0.000 2.374 327 Y HA 0.689 5.240 4.550 0.002 0.000 0.322 327 Y C 1.101 177.056 175.900 0.092 0.000 1.275 327 Y CA -1.117 57.061 58.100 0.130 0.000 1.307 327 Y CB 0.419 39.035 38.460 0.261 0.000 1.282 327 Y HN 0.559 nan 8.280 nan 0.000 0.509 328 A N 1.055 124.022 122.820 0.246 0.000 2.603 328 A HA -0.094 4.228 4.320 0.002 0.000 0.235 328 A C 1.587 179.236 177.584 0.108 0.000 1.035 328 A CA 0.348 52.460 52.037 0.125 0.000 0.755 328 A CB -0.264 18.783 19.000 0.079 0.000 0.954 328 A HN 0.994 nan 8.150 nan 0.000 0.511 329 E N 1.241 121.478 120.200 0.062 0.000 2.118 329 E HA -0.191 4.160 4.350 0.002 0.000 0.195 329 E C 1.561 178.160 176.600 -0.002 0.000 0.992 329 E CA 1.739 58.163 56.400 0.040 0.000 0.804 329 E CB -0.027 29.683 29.700 0.018 0.000 0.741 329 E HN 0.900 nan 8.360 nan 0.000 0.458 330 T N -1.605 112.933 114.554 -0.027 0.000 3.144 330 T HA 0.046 4.398 4.350 0.002 0.000 0.249 330 T C 0.575 175.195 174.700 -0.134 0.000 1.089 330 T CA -0.361 61.684 62.100 -0.092 0.000 0.989 330 T CB 0.234 69.058 68.868 -0.072 0.000 0.992 330 T HN -0.049 nan 8.240 nan 0.000 0.540 331 Q N 2.569 122.303 119.800 -0.110 0.000 2.263 331 Q HA 0.274 4.616 4.340 0.002 0.000 0.289 331 Q C 1.101 176.871 176.000 -0.383 0.000 1.061 331 Q CA 1.112 56.769 55.803 -0.244 0.000 0.927 331 Q CB 0.048 28.643 28.738 -0.237 0.000 1.154 331 Q HN 0.662 nan 8.270 nan 0.000 0.378 332 S N 1.898 117.374 115.700 -0.372 0.000 2.261 332 S HA -0.248 4.223 4.470 0.002 0.000 0.247 332 S C 0.532 175.037 174.600 -0.158 0.000 1.195 332 S CA 1.303 59.353 58.200 -0.250 0.000 1.464 332 S CB -2.004 61.084 63.200 -0.185 0.000 1.835 332 S HN 0.593 nan 8.310 nan 0.000 0.598 333 L N -0.150 120.908 121.223 -0.275 0.000 2.298 333 L HA 0.657 4.999 4.340 0.002 0.000 0.209 333 L C 1.152 177.926 176.870 -0.161 0.000 1.084 333 L CA 1.071 55.702 54.840 -0.348 0.000 0.816 333 L CB 0.090 41.874 42.059 -0.459 0.000 0.967 333 L HN 0.597 nan 8.230 nan 0.000 0.460 334 I N 0.000 120.489 120.570 -0.135 0.000 2.984 334 I HA 0.000 4.171 4.170 0.002 0.000 0.288 334 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 334 I CB 0.000 37.940 38.000 -0.101 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494