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 2bnp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.517 177.584 -0.112 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 L N 0.597 121.740 121.223 -0.134 0.000 2.342 2 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 2 L C 0.085 176.825 176.870 -0.216 0.000 1.008 2 L CA -0.376 54.352 54.840 -0.187 0.000 0.818 2 L CB 1.498 43.447 42.059 -0.184 0.000 1.296 2 L HN 0.717 nan 8.230 nan 0.000 0.427 3 L N 1.052 122.086 121.223 -0.313 0.000 2.467 3 L HA 0.104 4.444 4.340 -0.000 0.000 0.270 3 L C 1.564 178.167 176.870 -0.446 0.000 1.205 3 L CA 0.109 54.674 54.840 -0.459 0.000 0.828 3 L CB 0.658 42.229 42.059 -0.813 0.000 1.101 3 L HN 0.920 nan 8.230 nan 0.000 0.479 4 S N 1.148 116.634 115.700 -0.355 0.000 2.465 4 S HA -0.195 4.275 4.470 -0.000 0.000 0.241 4 S C 1.058 175.629 174.600 -0.048 0.000 1.000 4 S CA 1.123 59.239 58.200 -0.139 0.000 0.964 4 S CB -0.429 62.763 63.200 -0.015 0.000 0.763 4 S HN 0.665 nan 8.310 nan 0.000 0.512 5 F N 0.233 120.200 119.950 0.027 0.000 2.661 5 F HA 0.586 5.113 4.527 -0.000 0.000 0.306 5 F C 1.540 177.434 175.800 0.156 0.000 1.094 5 F CA -0.804 57.241 58.000 0.075 0.000 1.254 5 F CB -0.292 38.769 39.000 0.101 0.000 1.040 5 F HN 0.241 nan 8.300 nan 0.000 0.562 6 E N 1.361 121.546 120.200 -0.025 0.000 2.122 6 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 6 E C 2.341 178.990 176.600 0.082 0.000 0.977 6 E CA 0.358 56.790 56.400 0.053 0.000 0.820 6 E CB -0.083 29.485 29.700 -0.219 0.000 0.770 6 E HN 0.397 nan 8.360 nan 0.000 0.462 7 R N 1.278 121.763 120.500 -0.025 0.000 2.103 7 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 7 R C 2.352 178.622 176.300 -0.050 0.000 1.142 7 R CA 2.260 58.319 56.100 -0.068 0.000 0.960 7 R CB -0.268 29.992 30.300 -0.065 0.000 0.858 7 R HN 0.176 nan 8.270 nan 0.000 0.439 8 K N -1.154 119.204 120.400 -0.070 0.000 2.280 8 K HA -0.166 4.154 4.320 -0.000 0.000 0.202 8 K C 0.982 177.452 176.600 -0.218 0.000 1.047 8 K CA 1.506 57.682 56.287 -0.185 0.000 0.942 8 K CB -0.166 32.155 32.500 -0.299 0.000 0.739 8 K HN 0.320 nan 8.250 nan 0.000 0.457 9 Y N 1.184 121.492 120.300 0.013 0.000 2.462 9 Y HA 0.205 4.755 4.550 -0.000 0.000 0.261 9 Y C 0.688 176.619 175.900 0.051 0.000 1.146 9 Y CA -0.372 57.752 58.100 0.040 0.000 1.283 9 Y CB 0.451 38.948 38.460 0.061 0.000 1.090 9 Y HN -0.117 nan 8.280 nan 0.000 0.526 10 R N 1.895 122.450 120.500 0.091 0.000 4.680 10 R HA 0.169 4.509 4.340 -0.000 0.000 0.222 10 R C -0.173 176.250 176.300 0.205 0.000 1.803 10 R CA -0.086 56.016 56.100 0.003 0.000 1.560 10 R CB -0.804 29.198 30.300 -0.498 0.000 1.412 10 R HN 0.115 nan 8.270 nan 0.000 0.815 11 V N -1.472 118.599 119.914 0.261 0.000 2.973 11 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 11 V C -2.334 173.916 176.094 0.260 0.000 1.066 11 V CA -2.814 59.612 62.300 0.211 0.000 1.021 11 V CB 1.193 33.095 31.823 0.131 0.000 1.076 11 V HN 0.104 nan 8.190 nan 0.000 0.462 12 P HA 0.591 nan 4.420 nan 0.000 0.271 12 P C 0.178 177.550 177.300 0.119 0.000 1.216 12 P CA 1.070 64.267 63.100 0.163 0.000 0.776 12 P CB 0.729 32.503 31.700 0.124 0.000 0.881 13 G N 0.288 109.149 108.800 0.101 0.000 2.362 13 G HA2 0.427 4.387 3.960 -0.000 0.000 0.656 13 G HA3 0.427 4.387 3.960 -0.000 0.000 0.656 13 G C 0.092 175.024 174.900 0.054 0.000 1.376 13 G CA 0.392 45.536 45.100 0.074 0.000 0.971 13 G HN 0.934 nan 8.290 nan 0.000 0.636 14 G N -1.666 107.167 108.800 0.054 0.000 2.201 14 G HA2 0.230 4.190 3.960 -0.000 0.000 0.212 14 G HA3 0.230 4.190 3.960 -0.000 0.000 0.212 14 G C 0.929 175.870 174.900 0.067 0.000 0.994 14 G CA 1.138 46.266 45.100 0.046 0.000 0.644 14 G HN 2.660 nan 8.290 nan 0.000 0.508 15 T N -0.425 114.182 114.554 0.089 0.000 2.913 15 T HA 0.678 5.027 4.350 -0.000 0.000 0.297 15 T C 1.563 176.328 174.700 0.108 0.000 1.029 15 T CA -0.007 62.171 62.100 0.131 0.000 1.104 15 T CB 1.719 70.671 68.868 0.141 0.000 0.964 15 T HN 0.249 nan 8.240 nan 0.000 0.532 16 L N 1.506 122.819 121.223 0.151 0.000 2.357 16 L HA 0.333 4.673 4.340 -0.000 0.000 0.211 16 L C 0.076 176.975 176.870 0.048 0.000 1.075 16 L CA -0.026 54.886 54.840 0.120 0.000 0.830 16 L CB 0.360 42.539 42.059 0.200 0.000 0.996 16 L HN 0.466 nan 8.230 nan 0.000 0.467 17 V N -0.787 119.122 119.914 -0.008 0.000 2.760 17 V HA 0.647 4.767 4.120 -0.000 0.000 0.309 17 V C 0.553 176.565 176.094 -0.137 0.000 1.077 17 V CA -0.072 62.090 62.300 -0.230 0.000 0.910 17 V CB 1.485 32.888 31.823 -0.700 0.000 1.008 17 V HN 0.298 nan 8.190 nan 0.000 0.424 18 G N 2.593 111.335 108.800 -0.096 0.000 2.195 18 G HA2 0.132 4.092 3.960 -0.000 0.000 0.224 18 G HA3 0.132 4.092 3.960 -0.000 0.000 0.224 18 G C 1.125 176.017 174.900 -0.013 0.000 0.990 18 G CA 0.567 45.697 45.100 0.050 0.000 0.639 18 G HN 2.341 nan 8.290 nan 0.000 0.514 19 G N 1.064 109.860 108.800 -0.007 0.000 2.591 19 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.298 19 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.298 19 G C 0.717 175.624 174.900 0.012 0.000 1.195 19 G CA 1.468 46.564 45.100 -0.006 0.000 0.989 19 G HN 2.098 nan 8.290 nan 0.000 0.551 20 N N 1.069 119.762 118.700 -0.011 0.000 2.230 20 N HA 0.379 5.118 4.740 -0.000 0.000 0.202 20 N C 1.922 177.410 175.510 -0.036 0.000 1.119 20 N CA 0.956 54.013 53.050 0.011 0.000 0.851 20 N CB 0.164 38.667 38.487 0.026 0.000 0.990 20 N HN 0.568 nan 8.380 nan 0.000 0.497 21 L N -0.873 120.245 121.223 -0.175 0.000 2.046 21 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 21 L C 0.598 177.208 176.870 -0.432 0.000 1.077 21 L CA 1.330 55.917 54.840 -0.422 0.000 0.747 21 L CB -0.229 41.338 42.059 -0.819 0.000 0.896 21 L HN 0.105 nan 8.230 nan 0.000 0.432 22 F N -1.992 117.982 119.950 0.041 0.000 2.647 22 F HA 0.156 4.683 4.527 -0.000 0.000 0.300 22 F C 0.566 176.114 175.800 -0.420 0.000 1.106 22 F CA -0.808 57.100 58.000 -0.153 0.000 1.313 22 F CB -0.246 38.609 39.000 -0.240 0.000 1.007 22 F HN -0.128 nan 8.300 nan 0.000 0.536 23 D N 2.026 122.440 120.400 0.023 0.000 2.619 23 D HA 0.193 4.833 4.640 -0.000 0.000 0.224 23 D C -0.545 175.797 176.300 0.070 0.000 1.133 23 D CA 0.203 54.217 54.000 0.023 0.000 1.017 23 D CB -0.501 40.376 40.800 0.130 0.000 1.077 23 D HN 0.174 nan 8.370 nan 0.000 0.503 24 F N -1.302 118.480 119.950 -0.280 0.000 2.741 24 F HA 0.645 5.172 4.527 -0.000 0.000 0.313 24 F C -1.468 174.141 175.800 -0.320 0.000 1.153 24 F CA -1.542 56.375 58.000 -0.138 0.000 0.931 24 F CB 0.975 40.006 39.000 0.051 0.000 1.335 24 F HN -0.166 nan 8.300 nan 0.000 0.460 25 W N 1.404 122.901 121.300 0.328 0.000 2.606 25 W HA 0.676 5.336 4.660 -0.000 0.000 0.332 25 W C -1.412 175.284 176.519 0.296 0.000 1.052 25 W CA -1.223 56.259 57.345 0.229 0.000 1.223 25 W CB 2.226 31.814 29.460 0.215 0.000 1.383 25 W HN 0.314 nan 8.180 nan 0.000 0.524 26 V N 3.288 123.470 119.914 0.446 0.000 2.311 26 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 26 V C 0.845 177.156 176.094 0.363 0.000 1.022 26 V CA 0.609 63.127 62.300 0.363 0.000 0.830 26 V CB 0.429 32.418 31.823 0.277 0.000 1.012 26 V HN 0.965 nan 8.190 nan 0.000 0.452 27 G N 7.763 116.716 108.800 0.255 0.000 2.591 27 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.298 27 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.298 27 G C -0.742 174.226 174.900 0.114 0.000 1.195 27 G CA 0.459 45.653 45.100 0.156 0.000 0.989 27 G HN 0.587 nan 8.290 nan 0.000 0.551 28 P HA 0.160 nan 4.420 nan 0.000 0.224 28 P C 0.699 178.036 177.300 0.061 0.000 1.157 28 P CA 0.744 63.778 63.100 -0.110 0.000 0.799 28 P CB -0.014 31.474 31.700 -0.353 0.000 0.809 29 F N 0.152 120.251 119.950 0.248 0.000 2.504 29 F HA 0.141 4.668 4.527 -0.000 0.000 0.369 29 F C 1.286 177.230 175.800 0.240 0.000 1.082 29 F CA -0.766 57.363 58.000 0.215 0.000 1.216 29 F CB -0.189 38.882 39.000 0.119 0.000 1.108 29 F HN -0.107 nan 8.300 nan 0.000 0.554 30 Y N 3.610 124.019 120.300 0.181 0.000 2.397 30 Y HA 0.255 4.805 4.550 -0.000 0.000 0.335 30 Y C 0.386 176.138 175.900 -0.246 0.000 1.213 30 Y CA -0.429 57.482 58.100 -0.315 0.000 1.391 30 Y CB 0.675 38.912 38.460 -0.372 0.000 1.293 30 Y HN 0.445 nan 8.280 nan 0.000 0.557 31 V N 3.826 122.947 119.914 -1.321 0.000 2.804 31 V HA 0.415 4.535 4.120 -0.000 0.000 0.218 31 V C 1.047 176.501 176.094 -1.066 0.000 1.159 31 V CA 0.500 62.188 62.300 -1.019 0.000 1.223 31 V CB -1.186 29.946 31.823 -1.152 0.000 0.917 31 V HN 1.257 nan 8.190 nan 0.000 0.510 32 G N -0.503 107.573 108.800 -1.207 0.000 2.888 32 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.441 32 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.441 32 G C 0.087 174.778 174.900 -0.348 0.000 1.461 32 G CA 0.385 45.196 45.100 -0.481 0.000 0.897 32 G HN 0.574 nan 8.290 nan 0.000 0.547 33 F N 0.162 119.873 119.950 -0.400 0.000 2.161 33 F HA 0.077 4.604 4.527 -0.000 0.000 0.300 33 F C 2.328 177.702 175.800 -0.709 0.000 1.089 33 F CA 2.587 60.108 58.000 -0.798 0.000 1.282 33 F CB -0.176 38.384 39.000 -0.733 0.000 1.010 33 F HN 0.311 nan 8.300 nan 0.000 0.485 34 F N 0.337 120.243 119.950 -0.074 0.000 2.558 34 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 34 F C 2.526 178.255 175.800 -0.119 0.000 1.119 34 F CA 0.793 58.755 58.000 -0.063 0.000 1.451 34 F CB -1.305 37.759 39.000 0.106 0.000 1.091 34 F HN 0.030 nan 8.300 nan 0.000 0.563 35 G N 0.263 109.008 108.800 -0.091 0.000 2.403 35 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 35 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 35 G C 1.822 176.622 174.900 -0.168 0.000 1.154 35 G CA 1.170 46.188 45.100 -0.138 0.000 0.784 35 G HN 0.338 nan 8.290 nan 0.000 0.538 36 V N -1.038 118.645 119.914 -0.386 0.000 2.548 36 V HA 0.203 4.323 4.120 -0.000 0.000 0.249 36 V C 2.840 178.772 176.094 -0.269 0.000 1.055 36 V CA 1.773 63.848 62.300 -0.375 0.000 1.065 36 V CB -0.732 30.699 31.823 -0.654 0.000 0.681 36 V HN 0.352 nan 8.190 nan 0.000 0.462 37 A N 0.658 123.230 122.820 -0.414 0.000 1.873 37 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 37 A C 2.356 180.019 177.584 0.131 0.000 1.186 37 A CA 2.456 54.341 52.037 -0.252 0.000 0.616 37 A CB -1.348 17.517 19.000 -0.225 0.000 0.823 37 A HN 0.529 nan 8.150 nan 0.000 0.442 38 T N -0.715 113.965 114.554 0.209 0.000 2.684 38 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 38 T C 1.607 176.429 174.700 0.203 0.000 1.036 38 T CA 1.787 64.066 62.100 0.297 0.000 1.148 38 T CB -0.416 68.671 68.868 0.365 0.000 0.863 38 T HN 0.503 nan 8.240 nan 0.000 0.436 39 F N 0.945 120.904 119.950 0.016 0.000 2.102 39 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 39 F C 1.898 177.668 175.800 -0.051 0.000 1.105 39 F CA 1.080 59.060 58.000 -0.034 0.000 1.239 39 F CB -0.496 38.460 39.000 -0.074 0.000 0.991 39 F HN 0.183 nan 8.300 nan 0.000 0.474 40 F N -0.009 119.879 119.950 -0.103 0.000 2.095 40 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 40 F C 1.845 177.422 175.800 -0.372 0.000 1.104 40 F CA 1.822 59.645 58.000 -0.296 0.000 1.232 40 F CB -0.764 38.003 39.000 -0.388 0.000 0.987 40 F HN -0.031 nan 8.300 nan 0.000 0.475 41 F N 0.461 120.375 119.950 -0.059 0.000 2.186 41 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 41 F C 2.526 178.135 175.800 -0.319 0.000 1.090 41 F CA 1.080 58.966 58.000 -0.191 0.000 1.307 41 F CB -1.403 37.552 39.000 -0.076 0.000 1.019 41 F HN 0.078 nan 8.300 nan 0.000 0.489 42 A N -0.240 122.500 122.820 -0.134 0.000 1.930 42 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 42 A C 2.412 179.781 177.584 -0.359 0.000 1.176 42 A CA 1.285 53.183 52.037 -0.231 0.000 0.632 42 A CB -1.207 17.685 19.000 -0.180 0.000 0.819 42 A HN 0.256 nan 8.150 nan 0.000 0.445 43 A N -0.127 122.352 122.820 -0.567 0.000 1.865 43 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 43 A C 2.147 179.464 177.584 -0.445 0.000 1.191 43 A CA 1.886 53.549 52.037 -0.622 0.000 0.623 43 A CB -0.753 17.692 19.000 -0.926 0.000 0.826 43 A HN 0.714 nan 8.150 nan 0.000 0.444 44 L N -0.009 120.911 121.223 -0.505 0.000 2.093 44 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 44 L C 2.379 179.089 176.870 -0.267 0.000 1.085 44 L CA 2.280 56.866 54.840 -0.424 0.000 0.755 44 L CB -0.980 40.722 42.059 -0.594 0.000 0.904 44 L HN 0.308 nan 8.230 nan 0.000 0.435 45 G N -0.480 108.172 108.800 -0.247 0.000 2.408 45 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 45 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 45 G C 1.621 176.419 174.900 -0.169 0.000 1.150 45 G CA 1.031 46.007 45.100 -0.206 0.000 0.776 45 G HN 0.467 nan 8.290 nan 0.000 0.542 46 I N 0.301 120.763 120.570 -0.179 0.000 2.439 46 I HA -0.043 4.127 4.170 -0.000 0.000 0.251 46 I C 2.494 178.568 176.117 -0.072 0.000 1.139 46 I CA 0.556 61.781 61.300 -0.127 0.000 1.438 46 I CB -0.061 37.849 38.000 -0.149 0.000 1.085 46 I HN 0.137 nan 8.210 nan 0.000 0.427 47 I N 0.280 120.789 120.570 -0.102 0.000 2.315 47 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 47 I C 2.276 178.408 176.117 0.024 0.000 1.117 47 I CA 1.309 62.576 61.300 -0.055 0.000 1.404 47 I CB -0.169 37.757 38.000 -0.124 0.000 1.071 47 I HN 0.163 nan 8.210 nan 0.000 0.419 48 L N 0.048 121.273 121.223 0.004 0.000 2.217 48 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 48 L C 2.424 179.363 176.870 0.114 0.000 1.107 48 L CA 1.106 55.999 54.840 0.088 0.000 0.783 48 L CB -0.326 41.745 42.059 0.018 0.000 0.919 48 L HN 0.213 nan 8.230 nan 0.000 0.442 49 I N -0.027 120.577 120.570 0.056 0.000 2.252 49 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 49 I C 2.768 178.962 176.117 0.129 0.000 1.102 49 I CA 1.207 62.548 61.300 0.069 0.000 1.385 49 I CB -0.355 37.659 38.000 0.023 0.000 1.064 49 I HN 0.184 nan 8.210 nan 0.000 0.414 50 A N 0.060 122.984 122.820 0.174 0.000 1.930 50 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 50 A C 2.267 180.021 177.584 0.283 0.000 1.175 50 A CA 1.165 53.373 52.037 0.286 0.000 0.627 50 A CB -1.115 18.073 19.000 0.313 0.000 0.815 50 A HN 0.724 nan 8.150 nan 0.000 0.443 51 W N 0.284 121.597 121.300 0.022 0.000 2.355 51 W HA -0.172 4.488 4.660 -0.000 0.000 0.309 51 W C 2.500 179.000 176.519 -0.032 0.000 1.206 51 W CA 1.319 58.656 57.345 -0.013 0.000 1.284 51 W CB -0.044 29.406 29.460 -0.017 0.000 1.145 51 W HN 0.387 nan 8.180 nan 0.000 0.502 52 S N 0.340 116.057 115.700 0.029 0.000 2.400 52 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 52 S C 1.841 176.377 174.600 -0.106 0.000 1.025 52 S CA 1.634 59.777 58.200 -0.095 0.000 0.993 52 S CB -0.445 62.756 63.200 0.002 0.000 0.808 52 S HN 0.342 nan 8.310 nan 0.000 0.478 53 A N 0.332 123.118 122.820 -0.056 0.000 1.929 53 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 53 A C 2.255 179.653 177.584 -0.310 0.000 1.176 53 A CA 1.317 53.276 52.037 -0.130 0.000 0.628 53 A CB -0.738 18.236 19.000 -0.044 0.000 0.816 53 A HN 0.409 nan 8.150 nan 0.000 0.444 54 V N 0.311 120.039 119.914 -0.311 0.000 2.343 54 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 54 V C 2.539 178.456 176.094 -0.295 0.000 1.051 54 V CA 1.905 64.010 62.300 -0.324 0.000 1.036 54 V CB -0.764 31.028 31.823 -0.051 0.000 0.654 54 V HN 0.562 nan 8.190 nan 0.000 0.451 55 L N -0.608 120.397 121.223 -0.363 0.000 2.083 55 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 55 L C 2.579 179.319 176.870 -0.217 0.000 1.083 55 L CA 1.634 56.260 54.840 -0.357 0.000 0.752 55 L CB -0.493 41.282 42.059 -0.472 0.000 0.899 55 L HN 0.366 nan 8.230 nan 0.000 0.433 56 Q N -0.014 119.680 119.800 -0.176 0.000 2.378 56 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 56 Q C 1.149 177.083 176.000 -0.110 0.000 0.954 56 Q CA 0.700 56.442 55.803 -0.103 0.000 0.901 56 Q CB 0.258 28.966 28.738 -0.049 0.000 0.981 56 Q HN 0.580 nan 8.270 nan 0.000 0.483 57 G N 0.793 109.491 108.800 -0.171 0.000 2.182 57 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 57 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 57 G C -0.070 174.732 174.900 -0.162 0.000 1.042 57 G CA 0.597 45.596 45.100 -0.168 0.000 0.775 57 G HN 0.372 nan 8.290 nan 0.000 0.501 58 T N -2.458 111.975 114.554 -0.202 0.000 2.894 58 T HA 0.537 4.887 4.350 -0.000 0.000 0.309 58 T C 0.308 174.920 174.700 -0.148 0.000 1.208 58 T CA -0.134 61.891 62.100 -0.124 0.000 1.016 58 T CB 1.069 69.935 68.868 -0.004 0.000 1.192 58 T HN 0.253 nan 8.240 nan 0.000 0.491 59 W N 1.515 122.839 121.300 0.041 0.000 2.907 59 W HA 0.324 4.984 4.660 -0.000 0.000 0.271 59 W C 1.219 177.765 176.519 0.045 0.000 1.253 59 W CA -0.678 56.691 57.345 0.041 0.000 1.501 59 W CB 0.484 29.965 29.460 0.036 0.000 1.047 59 W HN 0.497 nan 8.180 nan 0.000 0.610 60 N N 2.300 121.168 118.700 0.279 0.000 2.315 60 N HA -0.072 4.668 4.740 -0.000 0.000 0.270 60 N C -1.823 173.797 175.510 0.184 0.000 1.329 60 N CA -0.036 53.132 53.050 0.196 0.000 0.860 60 N CB 1.096 39.675 38.487 0.153 0.000 1.095 60 N HN -0.071 nan 8.380 nan 0.000 0.487 61 P HA -0.080 nan 4.420 nan 0.000 0.225 61 P C 0.871 178.267 177.300 0.160 0.000 1.148 61 P CA 0.923 64.107 63.100 0.140 0.000 0.779 61 P CB 0.356 32.116 31.700 0.099 0.000 0.780 62 Q N -1.303 118.621 119.800 0.207 0.000 2.369 62 Q HA 0.024 4.364 4.340 -0.000 0.000 0.206 62 Q C 1.533 177.725 176.000 0.321 0.000 0.963 62 Q CA 0.855 56.854 55.803 0.327 0.000 0.894 62 Q CB -0.210 28.721 28.738 0.321 0.000 0.965 62 Q HN 0.325 nan 8.270 nan 0.000 0.475 63 L N -0.460 120.890 121.223 0.212 0.000 2.685 63 L HA 0.279 4.619 4.340 -0.000 0.000 0.235 63 L C 0.785 177.742 176.870 0.145 0.000 1.070 63 L CA -0.077 54.868 54.840 0.176 0.000 0.888 63 L CB 0.189 42.327 42.059 0.131 0.000 1.203 63 L HN 0.096 nan 8.230 nan 0.000 0.499 64 I N 0.697 121.345 120.570 0.130 0.000 2.741 64 I HA -0.108 4.062 4.170 -0.000 0.000 0.288 64 I C 0.515 176.676 176.117 0.074 0.000 1.192 64 I CA 0.880 62.238 61.300 0.097 0.000 1.426 64 I CB 0.555 38.619 38.000 0.107 0.000 1.367 64 I HN 0.074 nan 8.210 nan 0.000 0.563 65 S N 5.777 121.493 115.700 0.027 0.000 2.689 65 S HA 0.428 4.898 4.470 -0.000 0.000 0.274 65 S C -0.888 173.617 174.600 -0.157 0.000 1.176 65 S CA -0.708 57.428 58.200 -0.108 0.000 1.014 65 S CB 1.104 64.163 63.200 -0.235 0.000 1.071 65 S HN 0.250 nan 8.310 nan 0.000 0.478 66 V N 6.569 126.425 119.914 -0.097 0.000 2.334 66 V HA 0.390 4.510 4.120 -0.000 0.000 0.267 66 V C -0.732 175.304 176.094 -0.098 0.000 1.040 66 V CA -0.450 61.854 62.300 0.007 0.000 0.866 66 V CB -0.476 31.447 31.823 0.167 0.000 1.019 66 V HN 0.825 nan 8.190 nan 0.000 0.468 67 Y N 6.999 127.301 120.300 0.004 0.000 2.304 67 Y HA 0.392 4.942 4.550 -0.000 0.000 0.327 67 Y C -1.571 174.149 175.900 -0.299 0.000 1.209 67 Y CA -2.102 55.917 58.100 -0.134 0.000 1.299 67 Y CB 0.834 39.237 38.460 -0.094 0.000 1.249 67 Y HN 0.423 nan 8.280 nan 0.000 0.519 68 P HA 0.177 nan 4.420 nan 0.000 0.277 68 P C -2.662 174.405 177.300 -0.389 0.000 1.271 68 P CA -1.783 60.735 63.100 -0.970 0.000 0.795 68 P CB 0.144 30.780 31.700 -1.774 0.000 1.101 69 P HA 0.038 nan 4.420 nan 0.000 0.268 69 P C -0.148 177.144 177.300 -0.013 0.000 1.208 69 P CA 0.309 63.326 63.100 -0.138 0.000 0.777 69 P CB -0.043 31.580 31.700 -0.128 0.000 0.875 70 A N 2.278 125.186 122.820 0.148 0.000 2.492 70 A HA 0.026 4.346 4.320 -0.000 0.000 0.236 70 A C 1.559 179.173 177.584 0.050 0.000 1.078 70 A CA -0.045 52.037 52.037 0.076 0.000 0.773 70 A CB -0.664 18.381 19.000 0.074 0.000 1.023 70 A HN 0.650 nan 8.150 nan 0.000 0.504 71 L N 0.098 121.271 121.223 -0.084 0.000 2.127 71 L HA -0.200 4.139 4.340 -0.000 0.000 0.211 71 L C 2.146 178.971 176.870 -0.075 0.000 1.089 71 L CA 1.672 56.419 54.840 -0.156 0.000 0.757 71 L CB -0.480 41.415 42.059 -0.272 0.000 0.899 71 L HN 0.809 nan 8.230 nan 0.000 0.434 72 E N -0.932 119.219 120.200 -0.081 0.000 2.265 72 E HA -0.193 4.156 4.350 -0.000 0.000 0.196 72 E C 1.687 178.204 176.600 -0.138 0.000 0.996 72 E CA 0.868 57.192 56.400 -0.127 0.000 0.832 72 E CB -0.209 29.379 29.700 -0.186 0.000 0.756 72 E HN 0.442 nan 8.360 nan 0.000 0.491 73 Y N 0.217 120.504 120.300 -0.022 0.000 2.571 73 Y HA -0.010 4.540 4.550 -0.000 0.000 0.294 73 Y C 1.853 177.769 175.900 0.027 0.000 1.141 73 Y CA 0.771 58.883 58.100 0.019 0.000 1.308 73 Y CB -0.458 38.033 38.460 0.052 0.000 1.002 73 Y HN 0.120 nan 8.280 nan 0.000 0.551 74 G N 0.670 109.532 108.800 0.103 0.000 2.651 74 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.315 74 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.315 74 G C 0.532 175.410 174.900 -0.035 0.000 1.258 74 G CA 0.736 45.849 45.100 0.023 0.000 1.002 74 G HN 0.281 nan 8.290 nan 0.000 0.551 75 L N 2.505 123.670 121.223 -0.096 0.000 2.872 75 L HA 0.487 4.827 4.340 -0.000 0.000 0.245 75 L C 1.692 178.701 176.870 0.231 0.000 1.211 75 L CA 0.120 54.803 54.840 -0.261 0.000 1.013 75 L CB 0.047 41.866 42.059 -0.399 0.000 1.326 75 L HN 0.688 nan 8.230 nan 0.000 0.525 76 G N -0.396 108.566 108.800 0.269 0.000 2.572 76 G HA2 0.420 4.380 3.960 -0.000 0.000 0.261 76 G HA3 0.420 4.380 3.960 -0.000 0.000 0.261 76 G C 0.288 175.384 174.900 0.327 0.000 1.197 76 G CA -0.090 45.184 45.100 0.290 0.000 0.870 76 G HN 0.166 nan 8.290 nan 0.000 0.548 77 G N -1.092 107.831 108.800 0.205 0.000 2.544 77 G HA2 0.615 4.575 3.960 -0.000 0.000 0.242 77 G HA3 0.615 4.575 3.960 -0.000 0.000 0.242 77 G C -0.002 174.887 174.900 -0.018 0.000 1.247 77 G CA 0.595 45.743 45.100 0.081 0.000 0.840 77 G HN 1.088 nan 8.290 nan 0.000 0.578 78 A N 2.323 125.025 122.820 -0.197 0.000 2.384 78 A HA 0.893 5.213 4.320 -0.000 0.000 0.312 78 A C -2.598 174.858 177.584 -0.213 0.000 1.113 78 A CA -1.510 50.248 52.037 -0.464 0.000 0.779 78 A CB 1.445 19.838 19.000 -1.011 0.000 1.307 78 A HN 0.540 nan 8.150 nan 0.000 0.436 79 P HA 0.186 nan 4.420 nan 0.000 0.268 79 P C 1.108 178.370 177.300 -0.064 0.000 1.205 79 P CA -0.211 62.860 63.100 -0.048 0.000 0.771 79 P CB 0.354 32.056 31.700 0.003 0.000 0.858 80 L N 2.175 123.384 121.223 -0.023 0.000 2.064 80 L HA -0.382 3.958 4.340 -0.000 0.000 0.234 80 L C 2.299 179.133 176.870 -0.059 0.000 1.103 80 L CA 2.520 57.351 54.840 -0.015 0.000 0.824 80 L CB -1.468 40.614 42.059 0.039 0.000 0.919 80 L HN 0.455 nan 8.230 nan 0.000 0.447 81 A N -0.465 122.306 122.820 -0.082 0.000 1.972 81 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 81 A C 1.814 179.359 177.584 -0.065 0.000 1.169 81 A CA 1.493 53.466 52.037 -0.107 0.000 0.635 81 A CB -0.263 18.667 19.000 -0.117 0.000 0.810 81 A HN 0.463 nan 8.150 nan 0.000 0.446 82 K N -1.157 119.206 120.400 -0.063 0.000 2.675 82 K HA 0.365 4.685 4.320 -0.000 0.000 0.213 82 K C 0.696 177.214 176.600 -0.136 0.000 1.074 82 K CA 0.465 56.718 56.287 -0.056 0.000 1.172 82 K CB 0.217 32.725 32.500 0.014 0.000 0.927 82 K HN 0.556 nan 8.250 nan 0.000 0.471 83 G N 0.285 109.022 108.800 -0.104 0.000 2.367 83 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.181 83 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.181 83 G C 0.977 175.845 174.900 -0.053 0.000 1.000 83 G CA -0.216 44.821 45.100 -0.106 0.000 0.693 83 G HN 0.392 nan 8.290 nan 0.000 0.480 84 G N 0.759 109.507 108.800 -0.087 0.000 2.408 84 G HA2 0.133 4.093 3.960 -0.000 0.000 0.217 84 G HA3 0.133 4.093 3.960 -0.000 0.000 0.217 84 G C 1.694 176.590 174.900 -0.007 0.000 1.150 84 G CA 1.496 46.562 45.100 -0.058 0.000 0.776 84 G HN 0.415 nan 8.290 nan 0.000 0.542 85 L N -0.566 120.669 121.223 0.019 0.000 2.046 85 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 85 L C 2.318 179.222 176.870 0.056 0.000 1.077 85 L CA 0.960 55.824 54.840 0.040 0.000 0.747 85 L CB -1.214 40.869 42.059 0.040 0.000 0.896 85 L HN 0.558 nan 8.230 nan 0.000 0.432 86 W N 0.415 121.652 121.300 -0.104 0.000 2.358 86 W HA -0.239 4.421 4.660 -0.000 0.000 0.303 86 W C 2.619 179.037 176.519 -0.169 0.000 1.208 86 W CA 1.641 58.906 57.345 -0.134 0.000 1.274 86 W CB -0.047 29.261 29.460 -0.253 0.000 1.138 86 W HN 0.217 nan 8.180 nan 0.000 0.515 87 Q N -0.082 119.764 119.800 0.076 0.000 2.084 87 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 87 Q C 2.139 177.944 176.000 -0.324 0.000 0.978 87 Q CA 2.132 57.821 55.803 -0.191 0.000 0.844 87 Q CB -0.392 28.240 28.738 -0.177 0.000 0.898 87 Q HN 0.436 nan 8.270 nan 0.000 0.426 88 I N 0.017 120.470 120.570 -0.196 0.000 2.353 88 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 88 I C 2.016 178.003 176.117 -0.215 0.000 1.119 88 I CA 0.840 62.040 61.300 -0.166 0.000 1.417 88 I CB -0.108 37.843 38.000 -0.082 0.000 1.078 88 I HN 0.147 nan 8.210 nan 0.000 0.421 89 I N 0.399 120.831 120.570 -0.230 0.000 2.361 89 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 89 I C 2.447 178.327 176.117 -0.395 0.000 1.133 89 I CA 1.361 62.503 61.300 -0.265 0.000 1.413 89 I CB -0.479 37.415 38.000 -0.177 0.000 1.073 89 I HN 0.219 nan 8.210 nan 0.000 0.424 90 T N 0.954 115.191 114.554 -0.529 0.000 2.777 90 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 90 T C 1.940 176.380 174.700 -0.434 0.000 1.040 90 T CA 1.223 62.978 62.100 -0.575 0.000 1.141 90 T CB -0.192 68.042 68.868 -1.055 0.000 0.868 90 T HN 0.235 nan 8.240 nan 0.000 0.444 91 I N 0.748 121.081 120.570 -0.395 0.000 2.264 91 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 91 I C 2.537 178.434 176.117 -0.367 0.000 1.111 91 I CA 0.867 61.978 61.300 -0.315 0.000 1.382 91 I CB -0.390 37.483 38.000 -0.213 0.000 1.060 91 I HN 0.339 nan 8.210 nan 0.000 0.418 92 C N 0.485 119.594 119.300 -0.318 0.000 2.457 92 C HA -0.041 4.418 4.460 -0.000 0.000 0.278 92 C C 3.162 177.841 174.990 -0.518 0.000 1.309 92 C CA 0.774 59.620 59.018 -0.288 0.000 1.735 92 C CB -1.113 26.527 27.740 -0.167 0.000 1.992 92 C HN 0.589 nan 8.230 nan 0.000 0.493 93 A N 0.341 122.787 122.820 -0.623 0.000 1.873 93 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 93 A C 2.206 178.998 177.584 -1.319 0.000 1.186 93 A CA 2.464 53.871 52.037 -1.049 0.000 0.616 93 A CB -1.088 17.375 19.000 -0.896 0.000 0.823 93 A HN 0.536 nan 8.150 nan 0.000 0.442 94 T N -0.288 113.847 114.554 -0.699 0.000 2.746 94 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 94 T C 1.913 176.318 174.700 -0.492 0.000 1.039 94 T CA 1.417 63.259 62.100 -0.430 0.000 1.142 94 T CB -0.523 68.216 68.868 -0.215 0.000 0.866 94 T HN 0.572 nan 8.240 nan 0.000 0.444 95 G N 0.699 109.050 108.800 -0.748 0.000 2.448 95 G HA2 0.081 4.040 3.960 -0.000 0.000 0.218 95 G HA3 0.081 4.040 3.960 -0.000 0.000 0.218 95 G C 1.739 176.260 174.900 -0.633 0.000 1.135 95 G CA 0.766 45.249 45.100 -1.027 0.000 0.784 95 G HN 0.563 nan 8.290 nan 0.000 0.543 96 A N 0.603 123.111 122.820 -0.521 0.000 1.897 96 A HA 0.224 4.544 4.320 -0.000 0.000 0.215 96 A C 2.074 179.721 177.584 0.105 0.000 1.181 96 A CA 1.109 53.076 52.037 -0.116 0.000 0.620 96 A CB -0.398 18.467 19.000 -0.224 0.000 0.821 96 A HN 0.225 nan 8.150 nan 0.000 0.443 97 F N -0.029 119.896 119.950 -0.041 0.000 2.163 97 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 97 F C 2.484 178.350 175.800 0.111 0.000 1.094 97 F CA 0.626 58.658 58.000 0.054 0.000 1.290 97 F CB -1.249 37.664 39.000 -0.145 0.000 1.017 97 F HN 0.012 nan 8.300 nan 0.000 0.483 98 V N -0.698 119.308 119.914 0.154 0.000 2.343 98 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 98 V C 2.365 178.518 176.094 0.099 0.000 1.051 98 V CA 2.047 64.390 62.300 0.072 0.000 1.036 98 V CB -0.969 30.847 31.823 -0.010 0.000 0.654 98 V HN 0.292 nan 8.190 nan 0.000 0.451 99 S N -1.395 114.410 115.700 0.175 0.000 2.383 99 S HA -0.206 4.263 4.470 -0.000 0.000 0.227 99 S C 1.611 176.388 174.600 0.295 0.000 1.026 99 S CA 1.325 59.678 58.200 0.256 0.000 0.981 99 S CB -0.386 63.069 63.200 0.425 0.000 0.818 99 S HN 0.780 nan 8.310 nan 0.000 0.472 100 W N 2.392 123.814 121.300 0.204 0.000 2.358 100 W HA -0.180 4.480 4.660 -0.000 0.000 0.303 100 W C 2.385 179.035 176.519 0.219 0.000 1.208 100 W CA 1.360 58.841 57.345 0.227 0.000 1.274 100 W CB -0.452 29.192 29.460 0.306 0.000 1.138 100 W HN 0.350 nan 8.180 nan 0.000 0.515 101 A N 0.483 123.587 122.820 0.474 0.000 1.858 101 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 101 A C 1.857 179.465 177.584 0.039 0.000 1.190 101 A CA 1.620 53.856 52.037 0.333 0.000 0.617 101 A CB -1.174 17.985 19.000 0.265 0.000 0.827 101 A HN 0.210 nan 8.150 nan 0.000 0.443 102 L N -0.139 120.989 121.223 -0.159 0.000 2.083 102 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 102 L C 2.502 179.202 176.870 -0.283 0.000 1.083 102 L CA 2.102 56.663 54.840 -0.464 0.000 0.752 102 L CB -1.214 40.071 42.059 -1.290 0.000 0.899 102 L HN 0.563 nan 8.230 nan 0.000 0.433 103 R N 0.025 120.470 120.500 -0.092 0.000 2.091 103 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 103 R C 2.110 178.398 176.300 -0.021 0.000 1.136 103 R CA 1.610 57.756 56.100 0.077 0.000 0.959 103 R CB -0.106 30.206 30.300 0.020 0.000 0.856 103 R HN 0.431 nan 8.270 nan 0.000 0.437 104 E N -0.264 119.872 120.200 -0.106 0.000 2.118 104 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 104 E C 1.985 178.597 176.600 0.020 0.000 0.992 104 E CA 1.641 58.002 56.400 -0.066 0.000 0.804 104 E CB 0.015 29.702 29.700 -0.022 0.000 0.741 104 E HN 0.213 nan 8.360 nan 0.000 0.458 105 V N 1.560 121.484 119.914 0.016 0.000 2.295 105 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 105 V C 2.098 178.221 176.094 0.048 0.000 1.049 105 V CA 1.809 64.120 62.300 0.018 0.000 1.024 105 V CB -0.483 31.262 31.823 -0.131 0.000 0.648 105 V HN 0.242 nan 8.190 nan 0.000 0.447 106 E N -0.128 120.100 120.200 0.046 0.000 2.097 106 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 106 E C 2.154 178.718 176.600 -0.061 0.000 1.000 106 E CA 1.703 58.136 56.400 0.055 0.000 0.804 106 E CB -0.242 29.564 29.700 0.177 0.000 0.740 106 E HN 0.575 nan 8.360 nan 0.000 0.454 107 I N 0.504 121.019 120.570 -0.091 0.000 2.315 107 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 107 I C 2.484 178.579 176.117 -0.038 0.000 1.117 107 I CA 0.527 61.731 61.300 -0.160 0.000 1.404 107 I CB -0.187 37.746 38.000 -0.112 0.000 1.071 107 I HN 0.205 nan 8.210 nan 0.000 0.419 108 C N 0.729 120.062 119.300 0.056 0.000 2.413 108 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 108 C C 2.896 177.954 174.990 0.113 0.000 1.248 108 C CA 0.940 60.026 59.018 0.113 0.000 1.742 108 C CB -1.270 26.638 27.740 0.279 0.000 2.017 108 C HN 0.431 nan 8.230 nan 0.000 0.481 109 R N 0.734 121.334 120.500 0.166 0.000 2.092 109 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 109 R C 2.296 178.639 176.300 0.072 0.000 1.119 109 R CA 1.008 57.202 56.100 0.155 0.000 0.970 109 R CB -0.341 30.052 30.300 0.155 0.000 0.864 109 R HN 0.550 nan 8.270 nan 0.000 0.440 110 K N 1.090 121.504 120.400 0.023 0.000 2.097 110 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 110 K C 1.672 178.316 176.600 0.073 0.000 1.050 110 K CA 1.075 57.377 56.287 0.026 0.000 0.938 110 K CB 0.108 32.574 32.500 -0.055 0.000 0.718 110 K HN 0.137 nan 8.250 nan 0.000 0.442 111 L N -0.343 120.912 121.223 0.053 0.000 2.592 111 L HA 0.171 4.511 4.340 -0.000 0.000 0.227 111 L C 0.873 177.775 176.870 0.054 0.000 1.127 111 L CA 0.305 55.185 54.840 0.066 0.000 0.884 111 L CB 0.327 42.386 42.059 -0.001 0.000 1.065 111 L HN 0.396 nan 8.230 nan 0.000 0.457 112 G N 1.986 110.807 108.800 0.034 0.000 2.273 112 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 112 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 112 G C 0.198 175.072 174.900 -0.043 0.000 1.047 112 G CA 0.771 45.873 45.100 0.003 0.000 0.869 112 G HN 0.507 nan 8.290 nan 0.000 0.502 113 I N -2.636 117.892 120.570 -0.071 0.000 2.947 113 I HA 0.906 5.076 4.170 -0.000 0.000 0.314 113 I C 1.032 177.020 176.117 -0.215 0.000 1.028 113 I CA -0.989 60.257 61.300 -0.090 0.000 1.077 113 I CB 1.292 39.268 38.000 -0.041 0.000 1.274 113 I HN 0.185 nan 8.210 nan 0.000 0.485 114 G N 1.071 109.782 108.800 -0.148 0.000 2.699 114 G HA2 0.109 4.069 3.960 -0.000 0.000 0.246 114 G HA3 0.109 4.069 3.960 -0.000 0.000 0.246 114 G C -0.600 174.145 174.900 -0.259 0.000 1.219 114 G CA -0.243 44.703 45.100 -0.256 0.000 0.866 114 G HN 0.682 nan 8.290 nan 0.000 0.572 115 Y N -0.519 119.736 120.300 -0.077 0.000 2.583 115 Y HA 0.202 4.752 4.550 -0.000 0.000 0.294 115 Y C 1.952 177.878 175.900 0.043 0.000 1.170 115 Y CA -0.422 57.666 58.100 -0.020 0.000 1.265 115 Y CB -0.474 37.959 38.460 -0.045 0.000 1.119 115 Y HN 0.658 nan 8.280 nan 0.000 0.522 116 H N -0.718 118.473 119.070 0.202 0.000 2.421 116 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 116 H C 1.948 177.461 175.328 0.308 0.000 1.087 116 H CA 2.046 58.257 56.048 0.272 0.000 1.330 116 H CB 0.058 29.914 29.762 0.156 0.000 1.388 116 H HN 0.354 nan 8.280 nan 0.000 0.526 117 I N 0.480 121.254 120.570 0.340 0.000 2.193 117 I HA -0.127 4.042 4.170 -0.000 0.000 0.240 117 I C -0.525 175.766 176.117 0.290 0.000 1.084 117 I CA 0.615 62.069 61.300 0.257 0.000 1.365 117 I CB -0.901 37.206 38.000 0.179 0.000 1.064 117 I HN 0.235 nan 8.210 nan 0.000 0.410 118 P HA -0.213 nan 4.420 nan 0.000 0.217 118 P C 1.799 179.293 177.300 0.325 0.000 1.150 118 P CA 1.461 64.756 63.100 0.325 0.000 0.832 118 P CB -0.287 31.553 31.700 0.233 0.000 0.787 119 F N 1.707 121.771 119.950 0.189 0.000 2.120 119 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 119 F C 2.131 178.107 175.800 0.295 0.000 1.095 119 F CA 1.842 59.956 58.000 0.190 0.000 1.249 119 F CB -1.055 38.035 39.000 0.150 0.000 0.995 119 F HN -0.070 nan 8.300 nan 0.000 0.480 120 A N -0.091 122.732 122.820 0.005 0.000 1.929 120 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 120 A C 2.100 179.762 177.584 0.129 0.000 1.176 120 A CA 1.249 53.226 52.037 -0.099 0.000 0.628 120 A CB -1.568 17.431 19.000 -0.001 0.000 0.816 120 A HN 0.533 nan 8.150 nan 0.000 0.444 121 F N 1.361 121.349 119.950 0.063 0.000 2.293 121 F HA 0.046 4.572 4.527 -0.000 0.000 0.300 121 F C 2.283 178.132 175.800 0.081 0.000 1.086 121 F CA 0.451 58.498 58.000 0.077 0.000 1.375 121 F CB -0.577 38.499 39.000 0.126 0.000 1.045 121 F HN 0.234 nan 8.300 nan 0.000 0.516 122 A N -0.273 122.522 122.820 -0.041 0.000 1.972 122 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 122 A C 2.053 179.566 177.584 -0.120 0.000 1.169 122 A CA 1.446 53.391 52.037 -0.155 0.000 0.635 122 A CB -1.432 17.530 19.000 -0.063 0.000 0.810 122 A HN 0.374 nan 8.150 nan 0.000 0.446 123 F N 0.129 119.975 119.950 -0.173 0.000 2.146 123 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 123 F C 2.754 178.525 175.800 -0.049 0.000 1.096 123 F CA 0.975 58.914 58.000 -0.102 0.000 1.275 123 F CB -0.509 38.411 39.000 -0.134 0.000 1.008 123 F HN 0.259 nan 8.300 nan 0.000 0.480 124 A N 0.247 123.139 122.820 0.119 0.000 1.902 124 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 124 A C 2.248 179.809 177.584 -0.038 0.000 1.181 124 A CA 1.663 53.735 52.037 0.058 0.000 0.623 124 A CB -1.094 17.960 19.000 0.090 0.000 0.818 124 A HN 0.392 nan 8.150 nan 0.000 0.443 125 I N -0.819 119.626 120.570 -0.208 0.000 2.286 125 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 125 I C 2.155 178.303 176.117 0.051 0.000 1.115 125 I CA 0.698 61.908 61.300 -0.149 0.000 1.392 125 I CB -0.202 37.617 38.000 -0.302 0.000 1.065 125 I HN 0.213 nan 8.210 nan 0.000 0.418 126 L N 0.564 121.801 121.223 0.023 0.000 2.141 126 L HA -0.088 4.251 4.340 -0.000 0.000 0.209 126 L C 2.664 179.626 176.870 0.152 0.000 1.094 126 L CA 1.893 56.792 54.840 0.098 0.000 0.763 126 L CB -1.445 40.628 42.059 0.024 0.000 0.908 126 L HN 0.182 nan 8.230 nan 0.000 0.437 127 A N -1.482 121.428 122.820 0.150 0.000 1.898 127 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 127 A C 2.302 180.015 177.584 0.215 0.000 1.181 127 A CA 1.576 53.723 52.037 0.183 0.000 0.620 127 A CB -0.973 18.140 19.000 0.189 0.000 0.819 127 A HN 0.471 nan 8.150 nan 0.000 0.442 128 Y N 0.155 120.513 120.300 0.096 0.000 2.128 128 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 128 Y C 1.834 177.799 175.900 0.108 0.000 1.154 128 Y CA 1.793 59.983 58.100 0.150 0.000 1.149 128 Y CB -0.385 38.149 38.460 0.123 0.000 0.976 128 Y HN 0.181 nan 8.280 nan 0.000 0.505 129 L N -0.108 121.057 121.223 -0.097 0.000 2.201 129 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 129 L C 2.407 179.023 176.870 -0.423 0.000 1.105 129 L CA 2.048 56.631 54.840 -0.429 0.000 0.775 129 L CB -1.386 40.356 42.059 -0.529 0.000 0.913 129 L HN 0.260 nan 8.230 nan 0.000 0.440 130 T N -0.648 113.887 114.554 -0.032 0.000 2.777 130 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 130 T C 1.931 176.724 174.700 0.156 0.000 1.040 130 T CA 1.181 63.399 62.100 0.197 0.000 1.141 130 T CB -0.143 68.882 68.868 0.262 0.000 0.868 130 T HN 0.221 nan 8.240 nan 0.000 0.444 131 L N 0.119 121.432 121.223 0.149 0.000 2.240 131 L HA 0.077 4.417 4.340 -0.000 0.000 0.211 131 L C 2.338 179.292 176.870 0.139 0.000 1.106 131 L CA 0.607 55.594 54.840 0.246 0.000 0.793 131 L CB -0.181 42.108 42.059 0.383 0.000 0.927 131 L HN 0.127 nan 8.230 nan 0.000 0.446 132 V N -1.167 118.710 119.914 -0.062 0.000 3.379 132 V HA 0.012 4.131 4.120 -0.000 0.000 0.249 132 V C 1.411 177.569 176.094 0.107 0.000 1.184 132 V CA 0.705 62.944 62.300 -0.101 0.000 1.106 132 V CB 1.266 32.728 31.823 -0.600 0.000 0.826 132 V HN 0.282 nan 8.190 nan 0.000 0.465 133 L N -2.405 118.806 121.223 -0.020 0.000 2.775 133 L HA 0.368 4.708 4.340 -0.000 0.000 0.175 133 L C 1.819 178.747 176.870 0.097 0.000 1.110 133 L CA 1.371 56.253 54.840 0.070 0.000 0.862 133 L CB -0.499 41.414 42.059 -0.243 0.000 1.381 133 L HN 0.140 nan 8.230 nan 0.000 0.499 134 F N 0.899 120.913 119.950 0.107 0.000 2.113 134 F HA 0.036 4.563 4.527 -0.000 0.000 0.297 134 F C 2.853 178.688 175.800 0.058 0.000 1.103 134 F CA 1.751 59.791 58.000 0.067 0.000 1.248 134 F CB -0.888 38.139 39.000 0.045 0.000 0.999 134 F HN 0.093 nan 8.300 nan 0.000 0.475 135 R N 0.218 120.876 120.500 0.263 0.000 2.062 135 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 135 R C -0.541 175.840 176.300 0.134 0.000 1.136 135 R CA 1.348 57.558 56.100 0.183 0.000 0.948 135 R CB -1.415 29.007 30.300 0.204 0.000 0.845 135 R HN 0.120 nan 8.270 nan 0.000 0.430 136 P HA -0.165 nan 4.420 nan 0.000 0.216 136 P C 1.304 178.586 177.300 -0.031 0.000 1.153 136 P CA 1.177 64.363 63.100 0.144 0.000 0.858 136 P CB 0.051 31.892 31.700 0.234 0.000 0.789 137 V N -1.237 118.635 119.914 -0.070 0.000 2.307 137 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 137 V C 2.333 178.400 176.094 -0.045 0.000 1.045 137 V CA 1.875 64.090 62.300 -0.141 0.000 1.024 137 V CB -1.034 30.758 31.823 -0.052 0.000 0.651 137 V HN 0.111 nan 8.190 nan 0.000 0.449 138 M N -1.442 118.170 119.600 0.020 0.000 2.374 138 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 138 M C 2.016 178.322 176.300 0.011 0.000 1.067 138 M CA 1.708 57.021 55.300 0.022 0.000 1.103 138 M CB -0.204 32.418 32.600 0.037 0.000 1.402 138 M HN 0.283 nan 8.290 nan 0.000 0.444 139 M N -1.465 118.128 119.600 -0.011 0.000 2.510 139 M HA 0.139 4.619 4.480 -0.000 0.000 0.256 139 M C 1.274 177.608 176.300 0.056 0.000 1.132 139 M CA 0.798 56.058 55.300 -0.067 0.000 1.105 139 M CB 0.516 32.905 32.600 -0.352 0.000 1.375 139 M HN 0.526 nan 8.290 nan 0.000 0.477 140 G N 0.707 109.538 108.800 0.051 0.000 2.195 140 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.224 140 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.224 140 G C 0.003 174.906 174.900 0.004 0.000 0.990 140 G CA -0.092 45.029 45.100 0.035 0.000 0.639 140 G HN 0.712 nan 8.290 nan 0.000 0.514 141 A N -1.457 121.406 122.820 0.072 0.000 2.566 141 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 141 A C 0.151 177.732 177.584 -0.006 0.000 1.059 141 A CA 0.118 52.135 52.037 -0.034 0.000 0.691 141 A CB 0.149 19.127 19.000 -0.036 0.000 1.282 141 A HN 0.573 nan 8.150 nan 0.000 0.401 142 W N 1.500 122.807 121.300 0.012 0.000 2.467 142 W HA 0.092 4.752 4.660 -0.000 0.000 0.275 142 W C 2.076 178.411 176.519 -0.307 0.000 1.239 142 W CA 0.900 58.177 57.345 -0.112 0.000 1.266 142 W CB 0.289 29.665 29.460 -0.140 0.000 1.112 142 W HN 0.909 nan 8.180 nan 0.000 0.576 143 G N -0.421 108.340 108.800 -0.065 0.000 2.470 143 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 143 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 143 G C 0.887 175.716 174.900 -0.119 0.000 1.121 143 G CA 0.589 45.573 45.100 -0.194 0.000 0.766 143 G HN 0.276 nan 8.290 nan 0.000 0.553 144 Y N 1.140 121.489 120.300 0.082 0.000 2.571 144 Y HA 0.366 4.915 4.550 -0.000 0.000 0.294 144 Y C 2.101 178.207 175.900 0.343 0.000 1.141 144 Y CA -0.466 57.767 58.100 0.221 0.000 1.308 144 Y CB -0.299 38.277 38.460 0.194 0.000 1.002 144 Y HN 0.266 nan 8.280 nan 0.000 0.551 145 A N 0.416 123.349 122.820 0.187 0.000 2.296 145 A HA 0.433 4.753 4.320 -0.000 0.000 0.264 145 A C -0.243 177.060 177.584 -0.469 0.000 1.097 145 A CA -0.586 51.415 52.037 -0.061 0.000 0.811 145 A CB -0.300 18.611 19.000 -0.148 0.000 1.072 145 A HN 0.276 nan 8.150 nan 0.000 0.495 146 F N -0.193 119.218 119.950 -0.899 0.000 2.384 146 F HA 0.657 5.184 4.527 -0.000 0.000 0.338 146 F C -2.416 173.075 175.800 -0.516 0.000 1.103 146 F CA -2.987 54.265 58.000 -1.248 0.000 1.157 146 F CB 0.347 38.500 39.000 -1.413 0.000 1.167 146 F HN 0.252 nan 8.300 nan 0.000 0.529 147 P HA 0.093 nan 4.420 nan 0.000 0.278 147 P C -1.536 175.788 177.300 0.041 0.000 1.238 147 P CA -0.200 62.767 63.100 -0.222 0.000 0.794 147 P CB 0.626 32.167 31.700 -0.265 0.000 0.955 148 Y N 1.296 121.647 120.300 0.085 0.000 2.650 148 Y HA 0.572 5.122 4.550 -0.000 0.000 0.343 148 Y C 1.328 177.214 175.900 -0.023 0.000 1.078 148 Y CA -0.269 57.866 58.100 0.057 0.000 1.356 148 Y CB -0.051 38.413 38.460 0.007 0.000 1.204 148 Y HN 0.499 nan 8.280 nan 0.000 0.508 149 G N 1.381 110.264 108.800 0.139 0.000 2.732 149 G HA2 0.346 4.306 3.960 -0.000 0.000 0.296 149 G HA3 0.346 4.306 3.960 -0.000 0.000 0.296 149 G C 0.206 175.174 174.900 0.114 0.000 1.448 149 G CA -0.770 44.381 45.100 0.085 0.000 0.911 149 G HN 0.470 nan 8.290 nan 0.000 0.528 150 I N -0.474 120.117 120.570 0.035 0.000 2.208 150 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 150 I C 1.878 177.889 176.117 -0.176 0.000 1.097 150 I CA 1.730 62.950 61.300 -0.134 0.000 1.363 150 I CB 0.063 37.895 38.000 -0.279 0.000 1.051 150 I HN 0.645 nan 8.210 nan 0.000 0.413 151 W N -0.281 121.142 121.300 0.205 0.000 2.735 151 W HA -0.019 4.641 4.660 -0.000 0.000 0.264 151 W C 2.784 179.404 176.519 0.168 0.000 1.233 151 W CA 0.797 58.238 57.345 0.161 0.000 1.408 151 W CB -0.550 28.979 29.460 0.114 0.000 1.038 151 W HN 0.045 nan 8.180 nan 0.000 0.603 152 T N -1.815 112.957 114.554 0.363 0.000 2.881 152 T HA -0.288 4.062 4.350 -0.000 0.000 0.270 152 T C 1.675 176.571 174.700 0.326 0.000 1.068 152 T CA 1.724 64.003 62.100 0.298 0.000 1.131 152 T CB -0.733 68.236 68.868 0.167 0.000 0.871 152 T HN 0.362 nan 8.240 nan 0.000 0.479 153 H N 1.588 120.774 119.070 0.193 0.000 2.462 153 H HA 0.158 4.714 4.556 -0.000 0.000 0.292 153 H C 2.038 177.517 175.328 0.251 0.000 1.049 153 H CA 0.698 56.878 56.048 0.221 0.000 1.334 153 H CB -0.654 29.194 29.762 0.144 0.000 1.404 153 H HN 0.372 nan 8.280 nan 0.000 0.544 154 L N 0.867 121.954 121.223 -0.226 0.000 2.056 154 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 154 L C 2.094 179.021 176.870 0.095 0.000 1.078 154 L CA 1.485 56.245 54.840 -0.133 0.000 0.749 154 L CB -0.398 41.649 42.059 -0.019 0.000 0.901 154 L HN 0.174 nan 8.230 nan 0.000 0.433 155 D N -0.739 119.776 120.400 0.193 0.000 2.178 155 D HA -0.232 4.408 4.640 -0.000 0.000 0.201 155 D C 1.757 178.187 176.300 0.217 0.000 0.980 155 D CA 1.010 55.131 54.000 0.201 0.000 0.842 155 D CB -0.234 40.703 40.800 0.228 0.000 0.948 155 D HN 0.456 nan 8.370 nan 0.000 0.472 156 W N 1.350 122.712 121.300 0.105 0.000 2.388 156 W HA -0.159 4.501 4.660 -0.000 0.000 0.294 156 W C 1.908 178.462 176.519 0.058 0.000 1.212 156 W CA 0.935 58.351 57.345 0.119 0.000 1.271 156 W CB -0.089 29.486 29.460 0.192 0.000 1.126 156 W HN -0.244 nan 8.180 nan 0.000 0.535 157 V N -0.102 119.899 119.914 0.145 0.000 2.358 157 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 157 V C 2.430 178.378 176.094 -0.244 0.000 1.047 157 V CA 2.090 64.316 62.300 -0.122 0.000 1.035 157 V CB -1.174 30.652 31.823 0.004 0.000 0.658 157 V HN 0.260 nan 8.190 nan 0.000 0.452 158 S N 0.283 115.932 115.700 -0.086 0.000 2.356 158 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 158 S C 1.949 176.548 174.600 -0.002 0.000 1.032 158 S CA 1.754 59.944 58.200 -0.017 0.000 1.005 158 S CB -0.368 62.906 63.200 0.123 0.000 0.867 158 S HN 0.647 nan 8.310 nan 0.000 0.449 159 N N 0.665 119.336 118.700 -0.048 0.000 2.142 159 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 159 N C 1.807 177.225 175.510 -0.153 0.000 1.023 159 N CA 1.597 54.622 53.050 -0.042 0.000 0.852 159 N CB -1.111 37.357 38.487 -0.032 0.000 0.998 159 N HN 0.368 nan 8.380 nan 0.000 0.424 160 T N 0.251 114.564 114.554 -0.402 0.000 2.746 160 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 160 T C 1.893 176.439 174.700 -0.258 0.000 1.039 160 T CA 1.424 63.264 62.100 -0.432 0.000 1.142 160 T CB -0.623 67.646 68.868 -0.998 0.000 0.866 160 T HN 0.386 nan 8.240 nan 0.000 0.444 161 G N 0.000 108.531 108.800 -0.449 0.000 2.433 161 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 161 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 161 G C 1.112 175.947 174.900 -0.109 0.000 1.186 161 G CA 0.414 45.209 45.100 -0.508 0.000 0.779 161 G HN 0.474 nan 8.290 nan 0.000 0.543 162 Y N 1.550 121.847 120.300 -0.006 0.000 2.616 162 Y HA 0.056 4.606 4.550 -0.000 0.000 0.296 162 Y C 3.034 178.932 175.900 -0.003 0.000 1.154 162 Y CA 0.893 59.013 58.100 0.034 0.000 1.325 162 Y CB -0.440 38.019 38.460 -0.002 0.000 1.007 162 Y HN 0.110 nan 8.280 nan 0.000 0.542 163 T N -1.206 113.364 114.554 0.027 0.000 2.881 163 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 163 T C 0.369 174.798 174.700 -0.453 0.000 1.068 163 T CA 1.411 63.343 62.100 -0.280 0.000 1.131 163 T CB -0.375 68.173 68.868 -0.534 0.000 0.871 163 T HN 0.356 nan 8.240 nan 0.000 0.479 164 Y N 0.649 121.084 120.300 0.226 0.000 2.734 164 Y HA 0.481 5.031 4.550 -0.000 0.000 0.278 164 Y C 1.524 177.627 175.900 0.338 0.000 1.108 164 Y CA -0.495 57.773 58.100 0.280 0.000 1.211 164 Y CB -0.086 38.627 38.460 0.422 0.000 1.182 164 Y HN 0.288 nan 8.280 nan 0.000 0.547 165 G N 1.140 110.145 108.800 0.342 0.000 2.550 165 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.277 165 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.277 165 G C -0.250 174.886 174.900 0.393 0.000 1.190 165 G CA -0.171 45.138 45.100 0.348 0.000 0.971 165 G HN 0.390 nan 8.290 nan 0.000 0.559 166 N N 0.996 119.928 118.700 0.387 0.000 2.420 166 N HA 0.372 5.112 4.740 -0.000 0.000 0.262 166 N C 0.786 176.506 175.510 0.350 0.000 1.144 166 N CA -0.238 53.005 53.050 0.321 0.000 0.952 166 N CB 0.301 39.065 38.487 0.461 0.000 1.081 166 N HN 0.409 nan 8.380 nan 0.000 0.480 167 F N 3.076 122.975 119.950 -0.084 0.000 2.502 167 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 167 F C 1.696 177.326 175.800 -0.284 0.000 1.111 167 F CA 0.885 58.783 58.000 -0.170 0.000 1.445 167 F CB -0.070 38.695 39.000 -0.392 0.000 1.081 167 F HN 0.743 nan 8.300 nan 0.000 0.558 168 H N -2.348 116.694 119.070 -0.047 0.000 2.431 168 H HA -0.267 4.289 4.556 -0.000 0.000 0.297 168 H C 1.487 176.655 175.328 -0.267 0.000 1.115 168 H CA 1.848 57.818 56.048 -0.130 0.000 1.277 168 H CB -0.272 29.358 29.762 -0.220 0.000 1.372 168 H HN 0.288 nan 8.280 nan 0.000 0.516 169 Y N 0.420 120.763 120.300 0.071 0.000 2.616 169 Y HA -0.078 4.472 4.550 -0.000 0.000 0.296 169 Y C 1.174 177.000 175.900 -0.124 0.000 1.154 169 Y CA -0.049 58.141 58.100 0.151 0.000 1.325 169 Y CB -0.084 38.594 38.460 0.363 0.000 1.007 169 Y HN 0.162 nan 8.280 nan 0.000 0.542 170 N N 2.719 120.967 118.700 -0.754 0.000 2.429 170 N HA -0.040 4.700 4.740 -0.000 0.000 0.271 170 N C -1.719 173.208 175.510 -0.972 0.000 1.272 170 N CA -1.407 50.569 53.050 -1.789 0.000 0.921 170 N CB 0.927 37.966 38.487 -2.412 0.000 1.128 170 N HN 0.064 nan 8.380 nan 0.000 0.481 171 P HA -0.136 nan 4.420 nan 0.000 0.217 171 P C 0.780 177.803 177.300 -0.461 0.000 1.150 171 P CA 1.194 63.953 63.100 -0.568 0.000 0.832 171 P CB 0.111 31.154 31.700 -1.096 0.000 0.787 172 A N -0.492 121.995 122.820 -0.555 0.000 2.015 172 A HA -0.210 4.109 4.320 -0.000 0.000 0.219 172 A C 2.388 179.869 177.584 -0.171 0.000 1.163 172 A CA 1.205 53.084 52.037 -0.263 0.000 0.646 172 A CB -1.882 16.999 19.000 -0.198 0.000 0.806 172 A HN 0.232 nan 8.150 nan 0.000 0.448 173 H N -0.550 118.282 119.070 -0.395 0.000 2.389 173 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 173 H C 1.934 177.144 175.328 -0.197 0.000 1.081 173 H CA 1.807 57.705 56.048 -0.250 0.000 1.345 173 H CB -0.041 29.502 29.762 -0.365 0.000 1.393 173 H HN 0.488 nan 8.280 nan 0.000 0.520 174 M N -0.127 119.366 119.600 -0.178 0.000 2.132 174 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 174 M C 2.483 178.632 176.300 -0.251 0.000 1.065 174 M CA 1.340 56.518 55.300 -0.203 0.000 1.122 174 M CB -0.138 32.372 32.600 -0.150 0.000 1.365 174 M HN 0.188 nan 8.290 nan 0.000 0.411 175 I N 0.197 120.603 120.570 -0.274 0.000 2.226 175 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 175 I C 2.731 178.720 176.117 -0.214 0.000 1.100 175 I CA 1.162 62.236 61.300 -0.377 0.000 1.374 175 I CB -0.572 37.040 38.000 -0.647 0.000 1.057 175 I HN 0.241 nan 8.210 nan 0.000 0.413 176 A N 0.997 123.772 122.820 -0.076 0.000 1.902 176 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 176 A C 2.320 179.931 177.584 0.046 0.000 1.181 176 A CA 1.461 53.555 52.037 0.095 0.000 0.623 176 A CB -0.792 18.285 19.000 0.127 0.000 0.818 176 A HN 0.364 nan 8.150 nan 0.000 0.443 177 I N -0.222 120.241 120.570 -0.178 0.000 2.226 177 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 177 I C 2.654 178.520 176.117 -0.418 0.000 1.100 177 I CA 1.411 62.476 61.300 -0.391 0.000 1.374 177 I CB -0.284 37.347 38.000 -0.615 0.000 1.057 177 I HN 0.230 nan 8.210 nan 0.000 0.413 178 S N 0.525 116.037 115.700 -0.314 0.000 2.383 178 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 178 S C 1.809 176.270 174.600 -0.231 0.000 1.030 178 S CA 1.548 59.586 58.200 -0.270 0.000 1.002 178 S CB -0.346 62.623 63.200 -0.386 0.000 0.829 178 S HN 0.277 nan 8.310 nan 0.000 0.467 179 F N 0.211 120.076 119.950 -0.142 0.000 2.206 179 F HA 0.148 4.675 4.527 -0.000 0.000 0.298 179 F C 1.782 177.494 175.800 -0.146 0.000 1.090 179 F CA 0.212 58.123 58.000 -0.148 0.000 1.323 179 F CB -0.582 38.300 39.000 -0.198 0.000 1.028 179 F HN 0.131 nan 8.300 nan 0.000 0.492 180 F N -0.962 119.034 119.950 0.076 0.000 2.113 180 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 180 F C 2.270 178.159 175.800 0.150 0.000 1.103 180 F CA 1.242 59.267 58.000 0.041 0.000 1.248 180 F CB -0.980 37.960 39.000 -0.099 0.000 0.999 180 F HN -0.136 nan 8.300 nan 0.000 0.475 181 F N 0.223 120.289 119.950 0.192 0.000 2.146 181 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 181 F C 2.625 178.464 175.800 0.065 0.000 1.096 181 F CA 1.503 59.559 58.000 0.093 0.000 1.275 181 F CB -1.824 37.192 39.000 0.027 0.000 1.008 181 F HN -0.128 nan 8.300 nan 0.000 0.480 182 T N -0.443 114.254 114.554 0.238 0.000 2.881 182 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 182 T C 1.758 176.538 174.700 0.134 0.000 1.068 182 T CA 1.445 63.626 62.100 0.134 0.000 1.131 182 T CB -0.466 68.435 68.868 0.055 0.000 0.871 182 T HN 0.215 nan 8.240 nan 0.000 0.479 183 N N 1.378 120.172 118.700 0.157 0.000 2.080 183 N HA -0.035 4.705 4.740 -0.000 0.000 0.189 183 N C 1.966 177.555 175.510 0.132 0.000 1.036 183 N CA 1.385 54.508 53.050 0.122 0.000 0.846 183 N CB -0.374 38.173 38.487 0.100 0.000 1.015 183 N HN 0.312 nan 8.380 nan 0.000 0.423 184 A N 0.244 123.170 122.820 0.177 0.000 1.969 184 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 184 A C 2.093 179.744 177.584 0.112 0.000 1.169 184 A CA 1.194 53.320 52.037 0.148 0.000 0.635 184 A CB -0.854 18.247 19.000 0.169 0.000 0.810 184 A HN 0.440 nan 8.150 nan 0.000 0.445 185 L N -0.011 121.279 121.223 0.112 0.000 2.017 185 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 185 L C 2.548 179.478 176.870 0.101 0.000 1.073 185 L CA 2.459 57.355 54.840 0.092 0.000 0.745 185 L CB -1.051 41.059 42.059 0.085 0.000 0.894 185 L HN 0.303 nan 8.230 nan 0.000 0.432 186 A N -0.661 122.214 122.820 0.091 0.000 1.933 186 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 186 A C 2.268 179.903 177.584 0.084 0.000 1.175 186 A CA 1.850 53.929 52.037 0.071 0.000 0.628 186 A CB -1.003 18.017 19.000 0.033 0.000 0.814 186 A HN 0.529 nan 8.150 nan 0.000 0.444 187 L N -0.366 120.911 121.223 0.089 0.000 2.056 187 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 187 L C 2.662 179.598 176.870 0.109 0.000 1.078 187 L CA 2.021 56.923 54.840 0.104 0.000 0.749 187 L CB -0.667 41.449 42.059 0.095 0.000 0.901 187 L HN 0.329 nan 8.230 nan 0.000 0.433 188 A N -0.737 122.141 122.820 0.097 0.000 1.902 188 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 188 A C 2.120 179.767 177.584 0.104 0.000 1.181 188 A CA 1.914 54.002 52.037 0.084 0.000 0.623 188 A CB -0.811 18.234 19.000 0.075 0.000 0.818 188 A HN 0.404 nan 8.150 nan 0.000 0.443 189 L N -0.982 120.332 121.223 0.152 0.000 2.027 189 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 189 L C 2.382 179.385 176.870 0.223 0.000 1.074 189 L CA 2.389 57.373 54.840 0.240 0.000 0.745 189 L CB -1.472 40.794 42.059 0.345 0.000 0.898 189 L HN 0.686 nan 8.230 nan 0.000 0.433 190 H N -0.632 118.469 119.070 0.051 0.000 2.321 190 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 190 H C 2.077 177.414 175.328 0.015 0.000 1.087 190 H CA 1.820 57.859 56.048 -0.015 0.000 1.319 190 H CB -0.464 29.230 29.762 -0.112 0.000 1.379 190 H HN 0.267 nan 8.280 nan 0.000 0.501 191 G N -0.108 108.645 108.800 -0.078 0.000 2.440 191 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 191 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 191 G C 1.922 176.762 174.900 -0.100 0.000 1.154 191 G CA 1.101 46.127 45.100 -0.123 0.000 0.767 191 G HN 0.644 nan 8.290 nan 0.000 0.552 192 A N 0.329 123.128 122.820 -0.035 0.000 1.877 192 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 192 A C 2.368 179.905 177.584 -0.079 0.000 1.186 192 A CA 1.639 53.652 52.037 -0.040 0.000 0.620 192 A CB -0.482 18.521 19.000 0.004 0.000 0.822 192 A HN 0.397 nan 8.150 nan 0.000 0.443 193 L N -0.186 121.017 121.223 -0.034 0.000 2.017 193 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 193 L C 2.435 179.256 176.870 -0.083 0.000 1.073 193 L CA 1.821 56.644 54.840 -0.028 0.000 0.745 193 L CB -0.366 41.798 42.059 0.174 0.000 0.894 193 L HN 0.168 nan 8.230 nan 0.000 0.432 194 V N -0.936 118.896 119.914 -0.137 0.000 2.358 194 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 194 V C 2.444 178.477 176.094 -0.102 0.000 1.047 194 V CA 1.305 63.528 62.300 -0.129 0.000 1.035 194 V CB -0.558 31.134 31.823 -0.219 0.000 0.658 194 V HN 0.316 nan 8.190 nan 0.000 0.452 195 L N 1.045 122.201 121.223 -0.110 0.000 2.083 195 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 195 L C 2.730 179.543 176.870 -0.096 0.000 1.083 195 L CA 2.367 57.154 54.840 -0.088 0.000 0.752 195 L CB -1.091 40.921 42.059 -0.078 0.000 0.899 195 L HN 0.585 nan 8.230 nan 0.000 0.433 196 S N -1.449 114.177 115.700 -0.124 0.000 2.428 196 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 196 S C 2.039 176.551 174.600 -0.146 0.000 1.014 196 S CA 0.662 58.767 58.200 -0.158 0.000 0.957 196 S CB -0.354 62.692 63.200 -0.256 0.000 0.784 196 S HN 0.298 nan 8.310 nan 0.000 0.499 197 A N 1.545 124.296 122.820 -0.115 0.000 1.935 197 A HA 0.601 4.921 4.320 -0.000 0.000 0.214 197 A C 2.412 179.946 177.584 -0.084 0.000 1.178 197 A CA 1.083 53.064 52.037 -0.093 0.000 0.640 197 A CB -1.125 17.852 19.000 -0.037 0.000 0.825 197 A HN 0.781 nan 8.150 nan 0.000 0.447 198 A N -0.311 122.468 122.820 -0.069 0.000 1.970 198 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 198 A C 0.815 178.363 177.584 -0.059 0.000 1.170 198 A CA 0.667 52.670 52.037 -0.056 0.000 0.645 198 A CB -0.097 18.876 19.000 -0.046 0.000 0.816 198 A HN 0.450 nan 8.150 nan 0.000 0.447 199 N N 1.026 119.685 118.700 -0.068 0.000 2.918 199 N HA 0.261 5.001 4.740 -0.000 0.000 0.270 199 N C -2.918 172.546 175.510 -0.077 0.000 1.536 199 N CA -0.879 52.133 53.050 -0.064 0.000 0.877 199 N CB 1.243 39.697 38.487 -0.054 0.000 1.190 199 N HN 0.369 nan 8.380 nan 0.000 0.492 200 P HA 0.147 nan 4.420 nan 0.000 0.297 200 P C 0.066 177.321 177.300 -0.076 0.000 1.303 200 P CA -0.302 62.739 63.100 -0.098 0.000 0.753 200 P CB 1.345 32.974 31.700 -0.117 0.000 1.281 201 E N -0.041 120.115 120.200 -0.073 0.000 2.437 201 E HA -0.024 4.326 4.350 -0.000 0.000 0.263 201 E C 0.129 176.702 176.600 -0.045 0.000 1.030 201 E CA 0.340 56.708 56.400 -0.053 0.000 0.934 201 E CB 0.230 29.903 29.700 -0.046 0.000 0.943 201 E HN 0.219 nan 8.360 nan 0.000 0.444 202 K N 0.597 120.976 120.400 -0.036 0.000 2.527 202 K HA 0.029 4.349 4.320 -0.000 0.000 0.278 202 K C 0.765 177.349 176.600 -0.027 0.000 0.981 202 K CA 0.874 57.144 56.287 -0.029 0.000 1.009 202 K CB 0.255 32.741 32.500 -0.023 0.000 0.895 202 K HN 0.825 nan 8.250 nan 0.000 0.493 203 G N 1.962 110.747 108.800 -0.025 0.000 2.182 203 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 203 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 203 G C -0.411 174.473 174.900 -0.026 0.000 1.042 203 G CA -0.016 45.071 45.100 -0.022 0.000 0.775 203 G HN 0.430 nan 8.290 nan 0.000 0.501 204 K N 0.035 120.413 120.400 -0.036 0.000 2.426 204 K HA 0.384 4.704 4.320 -0.000 0.000 0.251 204 K C 0.086 176.656 176.600 -0.049 0.000 0.941 204 K CA -0.839 55.421 56.287 -0.045 0.000 0.808 204 K CB 1.952 34.413 32.500 -0.064 0.000 1.265 204 K HN 0.376 nan 8.250 nan 0.000 0.432 205 E N 1.713 121.884 120.200 -0.048 0.000 2.392 205 E HA 0.047 4.397 4.350 -0.000 0.000 0.264 205 E C 0.198 176.754 176.600 -0.073 0.000 1.024 205 E CA -0.075 56.297 56.400 -0.047 0.000 0.903 205 E CB 0.587 30.269 29.700 -0.031 0.000 0.963 205 E HN 0.349 nan 8.360 nan 0.000 0.432 206 M N 3.153 122.717 119.600 -0.060 0.000 2.234 206 M HA -0.143 4.337 4.480 -0.000 0.000 0.409 206 M C -0.296 175.948 176.300 -0.092 0.000 1.378 206 M CA 0.478 55.736 55.300 -0.069 0.000 0.815 206 M CB 0.321 32.897 32.600 -0.041 0.000 1.971 206 M HN 0.299 nan 8.290 nan 0.000 0.506 207 R N 3.020 123.433 120.500 -0.144 0.000 2.637 207 R HA 0.358 4.698 4.340 -0.000 0.000 0.269 207 R C 0.292 176.605 176.300 0.023 0.000 1.089 207 R CA -0.286 55.692 56.100 -0.203 0.000 1.177 207 R CB 0.003 30.095 30.300 -0.348 0.000 1.091 207 R HN 0.779 nan 8.270 nan 0.000 0.540 208 T N -2.368 112.334 114.554 0.247 0.000 2.912 208 T HA 0.339 4.689 4.350 -0.000 0.000 0.280 208 T C -1.763 173.042 174.700 0.175 0.000 0.989 208 T CA -1.881 60.338 62.100 0.199 0.000 0.995 208 T CB 1.370 70.352 68.868 0.191 0.000 1.077 208 T HN 0.176 nan 8.240 nan 0.000 0.531 209 P HA -0.050 nan 4.420 nan 0.000 0.218 209 P C 0.751 178.094 177.300 0.070 0.000 1.146 209 P CA 0.961 64.109 63.100 0.080 0.000 0.813 209 P CB -0.072 31.659 31.700 0.052 0.000 0.778 210 D N -2.050 118.369 120.400 0.031 0.000 2.144 210 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 210 D C 1.896 178.163 176.300 -0.055 0.000 0.984 210 D CA 1.072 55.045 54.000 -0.044 0.000 0.834 210 D CB -0.726 39.998 40.800 -0.128 0.000 0.955 210 D HN 0.354 nan 8.370 nan 0.000 0.465 211 H N 0.699 119.799 119.070 0.049 0.000 2.357 211 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 211 H C 1.908 177.303 175.328 0.110 0.000 1.082 211 H CA 1.036 57.123 56.048 0.064 0.000 1.342 211 H CB 0.131 29.914 29.762 0.034 0.000 1.389 211 H HN 0.380 nan 8.280 nan 0.000 0.511 212 E N 0.490 120.824 120.200 0.223 0.000 2.077 212 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 212 E C 1.790 178.549 176.600 0.266 0.000 0.989 212 E CA 0.973 57.508 56.400 0.225 0.000 0.800 212 E CB 0.100 29.895 29.700 0.159 0.000 0.746 212 E HN 0.413 nan 8.360 nan 0.000 0.452 213 D N 0.125 120.618 120.400 0.155 0.000 2.097 213 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 213 D C 2.032 178.407 176.300 0.125 0.000 0.989 213 D CA 1.374 55.436 54.000 0.104 0.000 0.827 213 D CB -0.370 40.447 40.800 0.028 0.000 0.966 213 D HN 0.100 nan 8.370 nan 0.000 0.456 214 T N 0.627 115.245 114.554 0.107 0.000 2.788 214 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 214 T C 1.717 176.489 174.700 0.119 0.000 1.044 214 T CA 0.587 62.736 62.100 0.082 0.000 1.139 214 T CB -0.402 68.492 68.868 0.044 0.000 0.867 214 T HN 0.120 nan 8.240 nan 0.000 0.454 215 F N 0.903 120.884 119.950 0.051 0.000 2.102 215 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 215 F C 1.663 177.421 175.800 -0.070 0.000 1.105 215 F CA 0.912 58.907 58.000 -0.010 0.000 1.239 215 F CB -0.454 38.542 39.000 -0.008 0.000 0.991 215 F HN 0.103 nan 8.300 nan 0.000 0.474 216 F N -0.143 119.791 119.950 -0.027 0.000 2.558 216 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 216 F C 2.341 178.060 175.800 -0.135 0.000 1.119 216 F CA 0.515 58.433 58.000 -0.136 0.000 1.451 216 F CB -0.198 38.797 39.000 -0.010 0.000 1.091 216 F HN -0.183 nan 8.300 nan 0.000 0.563 217 R N 0.483 121.013 120.500 0.049 0.000 2.055 217 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 217 R C 1.886 178.158 176.300 -0.047 0.000 1.135 217 R CA 1.495 57.608 56.100 0.021 0.000 0.959 217 R CB -0.539 29.776 30.300 0.024 0.000 0.854 217 R HN 0.021 nan 8.270 nan 0.000 0.431 218 D N 0.123 120.462 120.400 -0.101 0.000 2.133 218 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 218 D C 1.714 177.888 176.300 -0.209 0.000 0.997 218 D CA 1.080 54.998 54.000 -0.136 0.000 0.840 218 D CB -0.107 40.614 40.800 -0.132 0.000 0.947 218 D HN 0.105 nan 8.370 nan 0.000 0.452 219 L N -0.577 120.422 121.223 -0.373 0.000 2.131 219 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 219 L C 1.829 178.573 176.870 -0.211 0.000 1.087 219 L CA 1.141 55.733 54.840 -0.414 0.000 0.767 219 L CB 0.358 41.925 42.059 -0.820 0.000 0.917 219 L HN -0.135 nan 8.230 nan 0.000 0.441 220 V N -1.647 118.197 119.914 -0.115 0.000 3.426 220 V HA 0.427 4.547 4.120 -0.000 0.000 0.271 220 V C 1.194 177.330 176.094 0.071 0.000 1.530 220 V CA 0.539 62.847 62.300 0.014 0.000 1.021 220 V CB 0.728 32.626 31.823 0.125 0.000 0.824 220 V HN 0.529 nan 8.190 nan 0.000 0.432 221 G N 0.344 109.185 108.800 0.069 0.000 2.132 221 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.234 221 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.234 221 G C -0.274 174.748 174.900 0.204 0.000 0.989 221 G CA 0.452 45.608 45.100 0.093 0.000 0.676 221 G HN 0.797 nan 8.290 nan 0.000 0.522 222 Y N -0.075 120.258 120.300 0.054 0.000 2.357 222 Y HA 0.571 5.121 4.550 -0.000 0.000 0.319 222 Y C -0.887 175.067 175.900 0.089 0.000 1.225 222 Y CA -0.663 57.470 58.100 0.055 0.000 1.095 222 Y CB 1.397 39.878 38.460 0.035 0.000 1.302 222 Y HN 0.556 nan 8.280 nan 0.000 0.429 223 S N 6.417 121.739 115.700 -0.631 0.000 2.478 223 S HA 0.432 4.902 4.470 -0.000 0.000 0.312 223 S C 0.453 174.420 174.600 -1.054 0.000 1.094 223 S CA -0.627 57.222 58.200 -0.585 0.000 1.081 223 S CB 0.887 63.957 63.200 -0.216 0.000 1.007 223 S HN 0.852 nan 8.310 nan 0.000 0.475 224 I N 4.520 124.606 120.570 -0.807 0.000 3.059 224 I HA 0.282 4.452 4.170 -0.000 0.000 0.270 224 I C 0.902 176.868 176.117 -0.251 0.000 1.238 224 I CA 1.211 62.222 61.300 -0.483 0.000 1.478 224 I CB -0.444 37.447 38.000 -0.182 0.000 1.097 224 I HN 1.001 nan 8.210 nan 0.000 0.455 225 G N -0.006 108.653 108.800 -0.236 0.000 2.730 225 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.686 225 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.686 225 G C 0.493 175.346 174.900 -0.079 0.000 1.343 225 G CA -0.088 44.940 45.100 -0.119 0.000 0.826 225 G HN 0.321 nan 8.290 nan 0.000 0.582 226 T N -1.070 113.478 114.554 -0.011 0.000 2.708 226 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 226 T C 2.493 177.261 174.700 0.114 0.000 1.037 226 T CA 2.214 64.354 62.100 0.067 0.000 1.146 226 T CB -0.172 68.756 68.868 0.099 0.000 0.865 226 T HN 1.308 nan 8.240 nan 0.000 0.435 227 L N 2.372 123.625 121.223 0.051 0.000 2.027 227 L HA 0.269 4.608 4.340 -0.000 0.000 0.206 227 L C 2.756 179.632 176.870 0.010 0.000 1.074 227 L CA 2.128 56.991 54.840 0.039 0.000 0.745 227 L CB -1.363 40.699 42.059 0.005 0.000 0.898 227 L HN 0.381 nan 8.230 nan 0.000 0.433 228 G N -0.478 108.305 108.800 -0.028 0.000 2.442 228 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 228 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 228 G C 1.609 176.449 174.900 -0.100 0.000 1.141 228 G CA 1.044 46.116 45.100 -0.047 0.000 0.763 228 G HN 0.439 nan 8.290 nan 0.000 0.554 229 I N 0.151 120.605 120.570 -0.193 0.000 2.353 229 I HA 0.012 4.182 4.170 -0.000 0.000 0.248 229 I C 2.402 178.270 176.117 -0.414 0.000 1.119 229 I CA 1.141 62.235 61.300 -0.343 0.000 1.417 229 I CB -0.324 37.375 38.000 -0.502 0.000 1.078 229 I HN 0.271 nan 8.210 nan 0.000 0.421 230 H N -0.607 118.309 119.070 -0.257 0.000 2.428 230 H HA -0.003 4.553 4.556 -0.000 0.000 0.296 230 H C 2.321 177.564 175.328 -0.143 0.000 1.062 230 H CA 1.266 57.182 56.048 -0.220 0.000 1.350 230 H CB -0.070 29.582 29.762 -0.184 0.000 1.403 230 H HN 0.157 nan 8.280 nan 0.000 0.533 231 R N 0.110 120.599 120.500 -0.018 0.000 2.073 231 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 231 R C 2.054 178.328 176.300 -0.043 0.000 1.134 231 R CA 1.117 57.201 56.100 -0.027 0.000 0.952 231 R CB -0.360 29.930 30.300 -0.018 0.000 0.850 231 R HN 0.224 nan 8.270 nan 0.000 0.433 232 L N -0.217 120.966 121.223 -0.066 0.000 2.027 232 L HA 0.035 4.375 4.340 -0.000 0.000 0.206 232 L C 2.036 178.868 176.870 -0.063 0.000 1.074 232 L CA 2.305 57.112 54.840 -0.055 0.000 0.745 232 L CB -1.060 40.961 42.059 -0.064 0.000 0.898 232 L HN 0.224 nan 8.230 nan 0.000 0.433 233 G N -0.345 108.397 108.800 -0.097 0.000 2.418 233 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 233 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 233 G C 1.577 176.436 174.900 -0.069 0.000 1.158 233 G CA 0.981 46.035 45.100 -0.077 0.000 0.771 233 G HN 0.408 nan 8.290 nan 0.000 0.545 234 L N 0.268 121.452 121.223 -0.066 0.000 2.017 234 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 234 L C 2.513 179.294 176.870 -0.148 0.000 1.073 234 L CA 1.276 56.066 54.840 -0.082 0.000 0.745 234 L CB -0.504 41.535 42.059 -0.034 0.000 0.894 234 L HN 0.117 nan 8.230 nan 0.000 0.432 235 L N -0.809 120.341 121.223 -0.121 0.000 2.042 235 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 235 L C 2.506 179.234 176.870 -0.238 0.000 1.076 235 L CA 1.987 56.729 54.840 -0.164 0.000 0.749 235 L CB -0.758 41.252 42.059 -0.083 0.000 0.893 235 L HN 0.372 nan 8.230 nan 0.000 0.432 236 L N -0.629 120.509 121.223 -0.141 0.000 2.005 236 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 236 L C 2.787 179.517 176.870 -0.234 0.000 1.072 236 L CA 1.491 56.272 54.840 -0.098 0.000 0.744 236 L CB -0.746 41.352 42.059 0.065 0.000 0.895 236 L HN 0.341 nan 8.230 nan 0.000 0.433 237 S N 0.049 115.629 115.700 -0.200 0.000 2.359 237 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 237 S C 1.957 176.355 174.600 -0.336 0.000 1.035 237 S CA 0.987 59.044 58.200 -0.239 0.000 1.018 237 S CB -0.689 62.435 63.200 -0.126 0.000 0.876 237 S HN 0.145 nan 8.310 nan 0.000 0.448 238 L N 2.103 123.085 121.223 -0.401 0.000 2.017 238 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 238 L C 2.906 179.507 176.870 -0.448 0.000 1.073 238 L CA 1.549 56.031 54.840 -0.596 0.000 0.745 238 L CB -1.451 40.038 42.059 -0.949 0.000 0.894 238 L HN 0.321 nan 8.230 nan 0.000 0.432 239 S N -0.513 114.892 115.700 -0.493 0.000 2.370 239 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 239 S C 2.158 176.591 174.600 -0.279 0.000 1.033 239 S CA 1.159 59.059 58.200 -0.500 0.000 1.011 239 S CB -0.480 61.950 63.200 -1.284 0.000 0.852 239 S HN 0.525 nan 8.310 nan 0.000 0.457 240 A N 1.040 123.606 122.820 -0.423 0.000 1.883 240 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 240 A C 2.325 179.781 177.584 -0.213 0.000 1.186 240 A CA 1.753 53.541 52.037 -0.415 0.000 0.624 240 A CB -0.916 17.356 19.000 -1.214 0.000 0.822 240 A HN 0.364 nan 8.150 nan 0.000 0.444 241 V N -1.364 118.455 119.914 -0.158 0.000 2.667 241 V HA -0.170 3.950 4.120 -0.000 0.000 0.252 241 V C 2.214 178.415 176.094 0.180 0.000 1.065 241 V CA 1.777 64.134 62.300 0.096 0.000 1.083 241 V CB -0.869 31.027 31.823 0.121 0.000 0.692 241 V HN 0.645 nan 8.190 nan 0.000 0.468 242 F N 0.338 120.302 119.950 0.024 0.000 2.163 242 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 242 F C 1.875 177.592 175.800 -0.137 0.000 1.094 242 F CA 1.542 59.524 58.000 -0.030 0.000 1.290 242 F CB -0.271 38.665 39.000 -0.107 0.000 1.017 242 F HN 0.159 nan 8.300 nan 0.000 0.483 243 F N 0.003 119.922 119.950 -0.053 0.000 2.615 243 F HA -0.026 4.501 4.527 -0.000 0.000 0.297 243 F C 2.462 178.215 175.800 -0.079 0.000 1.124 243 F CA 0.937 58.860 58.000 -0.129 0.000 1.451 243 F CB -0.763 38.258 39.000 0.035 0.000 1.103 243 F HN -0.105 nan 8.300 nan 0.000 0.569 244 S N 0.248 116.040 115.700 0.153 0.000 2.345 244 S HA -0.171 4.299 4.470 -0.000 0.000 0.220 244 S C 2.467 177.131 174.600 0.107 0.000 1.031 244 S CA 1.115 59.422 58.200 0.180 0.000 0.996 244 S CB -0.796 62.564 63.200 0.266 0.000 0.882 244 S HN 0.351 nan 8.310 nan 0.000 0.445 245 A N 1.502 124.345 122.820 0.039 0.000 1.883 245 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 245 A C 2.169 179.697 177.584 -0.093 0.000 1.186 245 A CA 1.600 53.641 52.037 0.006 0.000 0.624 245 A CB -0.873 18.118 19.000 -0.014 0.000 0.822 245 A HN 0.392 nan 8.150 nan 0.000 0.444 246 L N 0.563 121.610 121.223 -0.293 0.000 2.012 246 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 246 L C 2.760 179.553 176.870 -0.127 0.000 1.073 246 L CA 2.566 57.214 54.840 -0.320 0.000 0.748 246 L CB -0.766 40.964 42.059 -0.549 0.000 0.891 246 L HN 0.691 nan 8.230 nan 0.000 0.431 247 C N -1.479 117.781 119.300 -0.066 0.000 2.437 247 C HA -0.056 4.404 4.460 -0.000 0.000 0.283 247 C C 2.359 177.391 174.990 0.069 0.000 1.424 247 C CA 0.270 59.248 59.018 -0.067 0.000 1.782 247 C CB -0.949 26.749 27.740 -0.070 0.000 1.833 247 C HN 0.583 nan 8.230 nan 0.000 0.532 248 M N 0.100 119.777 119.600 0.129 0.000 2.552 248 M HA 0.217 4.697 4.480 -0.000 0.000 0.264 248 M C 2.017 178.397 176.300 0.134 0.000 1.159 248 M CA 0.809 56.227 55.300 0.197 0.000 1.176 248 M CB -1.089 31.655 32.600 0.239 0.000 1.327 248 M HN 0.406 nan 8.290 nan 0.000 0.481 249 I N 1.736 122.355 120.570 0.082 0.000 2.567 249 I HA -0.206 3.964 4.170 -0.000 0.000 0.257 249 I C 2.046 178.174 176.117 0.018 0.000 1.184 249 I CA 1.038 62.372 61.300 0.055 0.000 1.451 249 I CB -0.213 37.799 38.000 0.019 0.000 1.089 249 I HN 0.295 nan 8.210 nan 0.000 0.441 250 I N -3.616 116.964 120.570 0.016 0.000 3.228 250 I HA 0.093 4.263 4.170 -0.000 0.000 0.279 250 I C 0.514 176.633 176.117 0.003 0.000 1.221 250 I CA 0.134 61.441 61.300 0.011 0.000 1.458 250 I CB -0.892 37.129 38.000 0.035 0.000 1.105 250 I HN -0.108 nan 8.210 nan 0.000 0.445 251 T N 2.934 117.513 114.554 0.042 0.000 2.752 251 T HA 0.407 4.757 4.350 -0.000 0.000 0.295 251 T C 1.083 175.682 174.700 -0.168 0.000 0.923 251 T CA 0.724 62.776 62.100 -0.080 0.000 1.112 251 T CB 0.819 69.709 68.868 0.035 0.000 0.884 251 T HN 0.700 nan 8.240 nan 0.000 0.525 252 G N 3.017 111.662 108.800 -0.258 0.000 2.162 252 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 252 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 252 G C 0.878 175.696 174.900 -0.136 0.000 0.976 252 G CA 1.084 46.138 45.100 -0.076 0.000 0.655 252 G HN 0.946 nan 8.290 nan 0.000 0.533 253 T N -2.620 111.742 114.554 -0.320 0.000 3.125 253 T HA 0.418 4.768 4.350 -0.000 0.000 0.252 253 T C 2.247 176.814 174.700 -0.222 0.000 0.981 253 T CA 1.103 63.123 62.100 -0.133 0.000 1.069 253 T CB -0.128 68.712 68.868 -0.047 0.000 1.091 253 T HN 1.139 nan 8.240 nan 0.000 0.460 254 I N -3.634 116.719 120.570 -0.362 0.000 4.327 254 I HA 0.512 4.682 4.170 -0.000 0.000 0.331 254 I C 0.059 175.939 176.117 -0.396 0.000 1.348 254 I CA -0.834 60.313 61.300 -0.254 0.000 1.152 254 I CB 0.827 38.810 38.000 -0.028 0.000 1.151 254 I HN 0.255 nan 8.210 nan 0.000 0.410 255 W N 1.571 122.316 121.300 -0.926 0.000 2.739 255 W HA 0.400 5.060 4.660 -0.000 0.000 0.331 255 W C -1.601 174.306 176.519 -1.020 0.000 1.049 255 W CA -0.574 56.271 57.345 -0.835 0.000 1.234 255 W CB 2.036 31.019 29.460 -0.796 0.000 1.404 255 W HN -0.002 nan 8.180 nan 0.000 0.477 256 F N 1.266 120.720 119.950 -0.827 0.000 2.880 256 F HA 0.138 4.665 4.527 -0.000 0.000 0.346 256 F C 0.808 176.349 175.800 -0.432 0.000 1.054 256 F CA -0.238 57.533 58.000 -0.382 0.000 1.151 256 F CB 0.022 38.864 39.000 -0.262 0.000 1.066 256 F HN -0.042 nan 8.300 nan 0.000 0.566 257 D N 0.382 120.305 120.400 -0.794 0.000 2.506 257 D HA 0.149 4.788 4.640 -0.000 0.000 0.272 257 D C 0.169 176.462 176.300 -0.012 0.000 1.214 257 D CA -0.352 53.411 54.000 -0.394 0.000 1.067 257 D CB 0.307 40.819 40.800 -0.479 0.000 1.117 257 D HN 0.042 nan 8.370 nan 0.000 0.578 258 Q N -0.284 119.596 119.800 0.133 0.000 2.300 258 Q HA -0.029 4.310 4.340 -0.000 0.000 0.280 258 Q C 0.556 176.888 176.000 0.553 0.000 1.033 258 Q CA 0.196 56.190 55.803 0.318 0.000 0.903 258 Q CB 0.801 29.675 28.738 0.227 0.000 1.195 258 Q HN 0.529 nan 8.270 nan 0.000 0.386 259 W N 2.031 123.673 121.300 0.571 0.000 2.425 259 W HA -0.159 4.501 4.660 -0.000 0.000 0.277 259 W C 1.961 178.726 176.519 0.410 0.000 1.231 259 W CA 0.410 58.018 57.345 0.439 0.000 1.248 259 W CB 0.153 29.690 29.460 0.127 0.000 1.117 259 W HN 0.550 nan 8.180 nan 0.000 0.568 260 V N 0.872 121.108 119.914 0.537 0.000 2.469 260 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 260 V C 1.601 177.961 176.094 0.444 0.000 1.064 260 V CA 2.387 64.841 62.300 0.256 0.000 1.066 260 V CB -0.474 31.177 31.823 -0.286 0.000 0.667 260 V HN 0.055 nan 8.190 nan 0.000 0.461 261 D N -1.167 119.520 120.400 0.478 0.000 2.218 261 D HA -0.220 4.419 4.640 -0.000 0.000 0.204 261 D C 1.571 178.191 176.300 0.532 0.000 0.976 261 D CA 1.383 55.660 54.000 0.462 0.000 0.853 261 D CB -0.321 40.742 40.800 0.438 0.000 0.939 261 D HN 0.765 nan 8.370 nan 0.000 0.481 262 W N 0.500 122.006 121.300 0.343 0.000 2.321 262 W HA -0.205 4.455 4.660 -0.000 0.000 0.306 262 W C 1.421 177.955 176.519 0.026 0.000 1.217 262 W CA 1.209 58.550 57.345 -0.006 0.000 1.257 262 W CB -0.626 28.587 29.460 -0.413 0.000 1.145 262 W HN 0.031 nan 8.180 nan 0.000 0.509 263 W N 0.318 121.883 121.300 0.442 0.000 3.077 263 W HA -0.071 4.589 4.660 -0.000 0.000 0.245 263 W C 2.154 178.745 176.519 0.120 0.000 1.316 263 W CA 0.303 57.810 57.345 0.269 0.000 1.537 263 W CB -0.521 29.101 29.460 0.271 0.000 1.131 263 W HN -0.129 nan 8.180 nan 0.000 0.695 264 Q N 0.415 120.380 119.800 0.274 0.000 2.291 264 Q HA -0.179 4.161 4.340 -0.000 0.000 0.205 264 Q C 2.040 178.122 176.000 0.135 0.000 0.970 264 Q CA 1.212 57.121 55.803 0.178 0.000 0.876 264 Q CB -1.266 27.564 28.738 0.154 0.000 0.935 264 Q HN 0.733 nan 8.270 nan 0.000 0.455 265 W N -0.753 120.522 121.300 -0.042 0.000 2.436 265 W HA -0.188 4.472 4.660 -0.000 0.000 0.261 265 W C 1.012 177.597 176.519 0.110 0.000 1.222 265 W CA 0.366 57.660 57.345 -0.084 0.000 1.191 265 W CB -0.726 28.534 29.460 -0.333 0.000 1.132 265 W HN 0.277 nan 8.180 nan 0.000 0.596 266 W N 0.913 121.945 121.300 -0.445 0.000 3.033 266 W HA -0.029 4.631 4.660 -0.000 0.000 0.250 266 W C 2.058 178.548 176.519 -0.047 0.000 1.105 266 W CA 0.832 57.915 57.345 -0.436 0.000 1.655 266 W CB -0.462 28.626 29.460 -0.619 0.000 1.001 266 W HN -0.298 nan 8.180 nan 0.000 0.653 267 V N 2.400 122.375 119.914 0.101 0.000 2.221 267 V HA -0.246 3.873 4.120 -0.000 0.000 0.242 267 V C 1.957 178.045 176.094 -0.011 0.000 1.041 267 V CA 1.793 64.094 62.300 0.002 0.000 0.995 267 V CB -0.881 30.976 31.823 0.056 0.000 0.635 267 V HN -0.069 nan 8.190 nan 0.000 0.448 268 K N 0.569 120.971 120.400 0.003 0.000 2.591 268 K HA 0.128 4.448 4.320 -0.000 0.000 0.197 268 K C 0.083 176.617 176.600 -0.109 0.000 1.026 268 K CA -0.187 56.085 56.287 -0.025 0.000 1.127 268 K CB -0.630 31.874 32.500 0.007 0.000 0.871 268 K HN 0.178 nan 8.250 nan 0.000 0.507 269 L N 2.124 123.214 121.223 -0.221 0.000 2.540 269 L HA -0.001 4.339 4.340 -0.000 0.000 0.276 269 L C -1.311 175.115 176.870 -0.739 0.000 1.212 269 L CA -1.276 53.208 54.840 -0.593 0.000 0.893 269 L CB 0.260 41.676 42.059 -1.072 0.000 1.138 269 L HN -0.029 nan 8.230 nan 0.000 0.491 270 P HA -0.208 nan 4.420 nan 0.000 0.217 270 P C 1.042 178.276 177.300 -0.110 0.000 1.151 270 P CA 1.903 64.889 63.100 -0.190 0.000 0.849 270 P CB -0.047 31.671 31.700 0.031 0.000 0.787 271 W N -0.307 120.891 121.300 -0.169 0.000 2.413 271 W HA -0.060 4.600 4.660 -0.000 0.000 0.315 271 W C 1.747 178.255 176.519 -0.019 0.000 1.186 271 W CA 0.682 57.940 57.345 -0.144 0.000 1.326 271 W CB -2.138 27.176 29.460 -0.243 0.000 1.153 271 W HN 0.009 nan 8.180 nan 0.000 0.489 272 W N 0.746 121.899 121.300 -0.246 0.000 3.256 272 W HA 0.534 5.194 4.660 -0.000 0.000 0.269 272 W C 1.643 178.034 176.519 -0.212 0.000 1.310 272 W CA -0.506 56.736 57.345 -0.172 0.000 1.673 272 W CB -1.690 27.664 29.460 -0.176 0.000 1.115 272 W HN 0.052 nan 8.180 nan 0.000 0.686 273 A N 1.421 124.309 122.820 0.114 0.000 2.015 273 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 273 A C 1.759 179.355 177.584 0.019 0.000 1.163 273 A CA 1.798 53.858 52.037 0.038 0.000 0.646 273 A CB -0.821 18.152 19.000 -0.046 0.000 0.806 273 A HN 0.507 nan 8.150 nan 0.000 0.448 274 N N -0.777 117.942 118.700 0.033 0.000 2.409 274 N HA 0.205 4.945 4.740 -0.000 0.000 0.174 274 N C 0.015 175.543 175.510 0.030 0.000 1.037 274 N CA -0.189 52.877 53.050 0.027 0.000 0.898 274 N CB -0.020 38.486 38.487 0.031 0.000 1.010 274 N HN 0.387 nan 8.380 nan 0.000 0.445 275 I N 3.448 124.048 120.570 0.050 0.000 2.996 275 I HA -0.066 4.103 4.170 -0.000 0.000 0.310 275 I C -1.872 174.254 176.117 0.015 0.000 1.225 275 I CA -0.969 60.357 61.300 0.044 0.000 1.442 275 I CB 0.047 38.088 38.000 0.069 0.000 1.334 275 I HN 0.017 nan 8.210 nan 0.000 0.550 276 P HA 0.324 nan 4.420 nan 0.000 0.276 276 P C 0.040 177.336 177.300 -0.006 0.000 1.230 276 P CA 0.258 63.359 63.100 0.003 0.000 0.776 276 P CB 1.257 32.961 31.700 0.006 0.000 0.888 277 G N 0.401 109.193 108.800 -0.014 0.000 2.343 277 G HA2 0.447 4.407 3.960 -0.000 0.000 0.465 277 G HA3 0.447 4.407 3.960 -0.000 0.000 0.465 277 G C -0.163 174.716 174.900 -0.035 0.000 1.282 277 G CA 0.390 45.477 45.100 -0.021 0.000 0.996 277 G HN 0.887 nan 8.290 nan 0.000 0.521 278 G N -1.239 107.538 108.800 -0.039 0.000 2.569 278 G HA2 0.021 3.981 3.960 -0.000 0.000 0.259 278 G HA3 0.021 3.981 3.960 -0.000 0.000 0.259 278 G C 0.950 175.826 174.900 -0.040 0.000 1.263 278 G CA 0.736 45.806 45.100 -0.051 0.000 0.928 278 G HN 1.514 nan 8.290 nan 0.000 0.572 279 I N 0.791 121.334 120.570 -0.045 0.000 2.556 279 I HA 0.066 4.236 4.170 -0.000 0.000 0.251 279 I C 1.548 177.651 176.117 -0.024 0.000 1.105 279 I CA 1.074 62.356 61.300 -0.028 0.000 1.436 279 I CB -0.968 37.017 38.000 -0.024 0.000 1.139 279 I HN 0.433 nan 8.210 nan 0.000 0.438 280 N N 1.863 120.541 118.700 -0.036 0.000 2.758 280 N HA 0.364 5.104 4.740 -0.000 0.000 0.293 280 N C 0.351 175.844 175.510 -0.028 0.000 1.273 280 N CA 0.192 53.227 53.050 -0.026 0.000 1.022 280 N CB 1.106 39.579 38.487 -0.024 0.000 1.334 280 N HN 0.364 nan 8.380 nan 0.000 0.519 281 G N 0.000 108.786 108.800 -0.024 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925