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 1tqj_1_A DATA FIRST_RESID 3 DATA SEQUENCE KNIVVAPSIL SADFSRLGEE IKAVDEAGAD WIHVDVMDGR FVPNITIGPL DATA SEQUENCE IVDAIRPLTK KTLDVHLMIV EPEKYVEDFA KAGADIISVH VEHNASPHLH DATA SEQUENCE RTLCQIRELG KKAGAVLNPS TPLDFLEYVL PVCDLILIMS VNPXXXXQSF DATA SEQUENCE IPEVLPKIRA LRQMCDERGL DPWIEVDGGL KPNNTWQVLE AGANAIVAGS DATA SEQUENCE AVFNAPNYAE AIAGVRNSKR P 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.587 176.600 -0.023 0.000 0.988 3 K CA 0.000 56.173 56.287 -0.190 0.000 0.838 3 K CB 0.000 32.124 32.500 -0.626 0.000 1.064 4 N N 2.107 120.868 118.700 0.101 0.000 2.495 4 N HA 0.336 5.074 4.740 -0.003 0.000 0.280 4 N C 0.017 175.620 175.510 0.154 0.000 1.168 4 N CA -0.511 52.599 53.050 0.100 0.000 0.978 4 N CB 0.723 39.263 38.487 0.088 0.000 1.191 4 N HN 0.388 nan 8.380 nan 0.000 0.497 5 I N 1.546 122.159 120.570 0.072 0.000 2.668 5 I HA 0.000 4.169 4.170 -0.003 0.000 0.285 5 I C 0.483 176.564 176.117 -0.060 0.000 1.168 5 I CA 0.116 61.435 61.300 0.031 0.000 1.424 5 I CB -0.341 37.654 38.000 -0.010 0.000 1.377 5 I HN 0.037 nan 8.210 nan 0.000 0.560 6 V N 7.823 127.622 119.914 -0.192 0.000 2.532 6 V HA 0.382 4.500 4.120 -0.003 0.000 0.295 6 V C 0.123 175.937 176.094 -0.467 0.000 1.041 6 V CA -0.604 61.386 62.300 -0.518 0.000 0.926 6 V CB 2.291 33.385 31.823 -1.215 0.000 0.992 6 V HN 0.446 nan 8.190 nan 0.000 0.457 7 V N 3.958 123.622 119.914 -0.416 0.000 2.448 7 V HA 0.725 4.843 4.120 -0.003 0.000 0.295 7 V C 0.202 176.106 176.094 -0.316 0.000 1.025 7 V CA -0.491 61.621 62.300 -0.312 0.000 0.859 7 V CB 1.621 33.323 31.823 -0.202 0.000 0.988 7 V HN 0.947 nan 8.190 nan 0.000 0.431 8 A N 6.886 129.556 122.820 -0.249 0.000 2.664 8 A HA 0.759 5.077 4.320 -0.003 0.000 0.338 8 A C -2.761 174.827 177.584 0.007 0.000 1.280 8 A CA -1.620 50.371 52.037 -0.077 0.000 0.809 8 A CB 0.442 19.449 19.000 0.011 0.000 1.114 8 A HN 0.612 nan 8.150 nan 0.000 0.479 9 P HA 0.033 nan 4.420 nan 0.000 0.265 9 P C 0.201 177.655 177.300 0.256 0.000 1.193 9 P CA 0.395 63.520 63.100 0.043 0.000 0.765 9 P CB 0.872 32.486 31.700 -0.143 0.000 0.823 10 S N 3.184 119.062 115.700 0.297 0.000 2.400 10 S HA 0.143 4.612 4.470 -0.003 0.000 0.295 10 S C 1.272 176.029 174.600 0.262 0.000 1.113 10 S CA -0.484 57.912 58.200 0.327 0.000 1.064 10 S CB -0.773 62.597 63.200 0.283 0.000 0.990 10 S HN 0.301 nan 8.310 nan 0.000 0.502 11 I N 6.309 126.964 120.570 0.142 0.000 2.700 11 I HA -0.081 4.087 4.170 -0.003 0.000 0.261 11 I C 1.744 177.794 176.117 -0.111 0.000 1.219 11 I CA 1.106 62.318 61.300 -0.147 0.000 1.463 11 I CB -0.172 37.775 38.000 -0.088 0.000 1.092 11 I HN 0.757 nan 8.210 nan 0.000 0.452 12 L N -0.693 120.610 121.223 0.133 0.000 2.187 12 L HA -0.216 4.122 4.340 -0.003 0.000 0.213 12 L C 2.122 179.102 176.870 0.182 0.000 1.100 12 L CA 1.212 56.202 54.840 0.250 0.000 0.765 12 L CB -0.614 41.539 42.059 0.157 0.000 0.904 12 L HN 0.175 nan 8.230 nan 0.000 0.437 13 S N -0.694 115.018 115.700 0.020 0.000 2.593 13 S HA 0.213 4.681 4.470 -0.003 0.000 0.217 13 S C 0.896 175.349 174.600 -0.246 0.000 0.966 13 S CA 0.169 58.366 58.200 -0.004 0.000 0.914 13 S CB 0.012 63.306 63.200 0.156 0.000 0.776 13 S HN 0.383 nan 8.310 nan 0.000 0.523 14 A N 1.538 123.939 122.820 -0.698 0.000 2.246 14 A HA 0.415 4.734 4.320 -0.003 0.000 0.291 14 A C -0.034 177.284 177.584 -0.444 0.000 1.103 14 A CA -0.528 50.931 52.037 -0.963 0.000 0.844 14 A CB 0.149 18.252 19.000 -1.496 0.000 1.136 14 A HN 0.162 nan 8.150 nan 0.000 0.500 15 D N 0.042 120.268 120.400 -0.290 0.000 2.359 15 D HA 0.188 4.827 4.640 -0.003 0.000 0.250 15 D C 0.041 176.223 176.300 -0.196 0.000 1.264 15 D CA 0.024 53.955 54.000 -0.116 0.000 0.911 15 D CB -0.318 40.467 40.800 -0.025 0.000 1.056 15 D HN 0.327 nan 8.370 nan 0.000 0.499 16 F N 1.446 121.358 119.950 -0.064 0.000 2.604 16 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 16 F C 2.606 178.389 175.800 -0.028 0.000 1.131 16 F CA 0.618 58.587 58.000 -0.052 0.000 1.457 16 F CB -0.017 38.952 39.000 -0.052 0.000 1.095 16 F HN 0.383 nan 8.300 nan 0.000 0.574 17 S N 0.200 115.964 115.700 0.106 0.000 2.481 17 S HA -0.038 4.430 4.470 -0.003 0.000 0.231 17 S C 1.141 175.758 174.600 0.029 0.000 0.996 17 S CA 0.322 58.561 58.200 0.065 0.000 0.942 17 S CB -0.182 63.047 63.200 0.050 0.000 0.768 17 S HN 0.419 nan 8.310 nan 0.000 0.520 18 R N 0.082 120.579 120.500 -0.006 0.000 2.718 18 R HA 0.377 4.715 4.340 -0.003 0.000 0.307 18 R C 0.194 176.461 176.300 -0.055 0.000 1.244 18 R CA -0.243 55.848 56.100 -0.015 0.000 1.348 18 R CB 0.330 30.629 30.300 -0.000 0.000 1.304 18 R HN 0.153 nan 8.270 nan 0.000 0.663 19 L N 0.681 121.853 121.223 -0.086 0.000 2.079 19 L HA -0.023 4.315 4.340 -0.003 0.000 0.210 19 L C 2.020 178.844 176.870 -0.078 0.000 1.081 19 L CA 2.258 57.001 54.840 -0.161 0.000 0.752 19 L CB -0.501 41.465 42.059 -0.156 0.000 0.896 19 L HN 0.477 nan 8.230 nan 0.000 0.433 20 G N -1.221 107.562 108.800 -0.028 0.000 2.446 20 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.217 20 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.217 20 G C 1.442 176.350 174.900 0.014 0.000 1.168 20 G CA 0.825 45.924 45.100 -0.002 0.000 0.771 20 G HN 0.534 nan 8.290 nan 0.000 0.551 21 E N 0.223 120.432 120.200 0.015 0.000 2.110 21 E HA -0.100 4.248 4.350 -0.003 0.000 0.193 21 E C 2.493 179.139 176.600 0.077 0.000 0.988 21 E CA 0.898 57.319 56.400 0.036 0.000 0.804 21 E CB -0.023 29.694 29.700 0.028 0.000 0.745 21 E HN 0.398 nan 8.360 nan 0.000 0.458 22 E N 0.566 120.809 120.200 0.073 0.000 2.072 22 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 22 E C 2.203 178.919 176.600 0.193 0.000 0.985 22 E CA 0.619 57.122 56.400 0.172 0.000 0.801 22 E CB -0.016 29.695 29.700 0.019 0.000 0.750 22 E HN 0.270 nan 8.360 nan 0.000 0.452 23 I N 1.612 122.233 120.570 0.085 0.000 2.179 23 I HA -0.262 3.906 4.170 -0.003 0.000 0.242 23 I C 2.789 178.964 176.117 0.096 0.000 1.088 23 I CA 1.726 63.077 61.300 0.086 0.000 1.357 23 I CB -1.302 36.720 38.000 0.038 0.000 1.051 23 I HN 0.067 nan 8.210 nan 0.000 0.409 24 K N 1.096 121.544 120.400 0.079 0.000 2.057 24 K HA -0.070 4.248 4.320 -0.003 0.000 0.207 24 K C 2.328 178.981 176.600 0.089 0.000 1.049 24 K CA 1.638 57.966 56.287 0.068 0.000 0.931 24 K CB -1.246 31.283 32.500 0.049 0.000 0.714 24 K HN 0.457 nan 8.250 nan 0.000 0.440 25 A N 1.126 124.023 122.820 0.128 0.000 1.877 25 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 25 A C 2.660 180.375 177.584 0.217 0.000 1.186 25 A CA 2.668 54.806 52.037 0.169 0.000 0.620 25 A CB -0.876 18.256 19.000 0.222 0.000 0.822 25 A HN 0.963 nan 8.150 nan 0.000 0.443 26 V N -1.606 118.438 119.914 0.217 0.000 2.548 26 V HA -0.163 3.955 4.120 -0.003 0.000 0.249 26 V C 2.109 178.231 176.094 0.047 0.000 1.055 26 V CA 2.296 64.643 62.300 0.080 0.000 1.065 26 V CB -0.879 30.897 31.823 -0.079 0.000 0.681 26 V HN 0.512 nan 8.190 nan 0.000 0.462 27 D N 1.177 121.618 120.400 0.068 0.000 2.084 27 D HA -0.225 4.414 4.640 -0.003 0.000 0.194 27 D C 2.147 178.473 176.300 0.043 0.000 0.990 27 D CA 2.178 56.210 54.000 0.053 0.000 0.826 27 D CB -0.254 40.581 40.800 0.059 0.000 0.971 27 D HN 0.662 nan 8.370 nan 0.000 0.453 28 E N -0.246 119.984 120.200 0.049 0.000 2.204 28 E HA -0.076 4.272 4.350 -0.003 0.000 0.195 28 E C 1.884 178.504 176.600 0.032 0.000 0.990 28 E CA 0.783 57.206 56.400 0.038 0.000 0.821 28 E CB -0.098 29.623 29.700 0.036 0.000 0.750 28 E HN 0.329 nan 8.360 nan 0.000 0.477 29 A N 0.233 123.080 122.820 0.045 0.000 2.209 29 A HA 0.149 4.468 4.320 -0.003 0.000 0.212 29 A C 1.694 179.282 177.584 0.007 0.000 1.158 29 A CA 1.007 53.067 52.037 0.038 0.000 0.742 29 A CB -0.186 18.867 19.000 0.089 0.000 0.790 29 A HN 0.350 nan 8.150 nan 0.000 0.472 30 G N -2.454 106.346 108.800 0.001 0.000 2.154 30 G HA2 0.180 4.139 3.960 -0.003 0.000 0.186 30 G HA3 0.180 4.139 3.960 -0.003 0.000 0.186 30 G C 0.338 175.217 174.900 -0.036 0.000 1.000 30 G CA 0.040 45.132 45.100 -0.014 0.000 0.664 30 G HN 1.515 nan 8.290 nan 0.000 0.513 31 A N 0.343 123.140 122.820 -0.038 0.000 2.520 31 A HA 0.491 4.810 4.320 -0.003 0.000 0.245 31 A C 1.221 178.789 177.584 -0.026 0.000 1.072 31 A CA 1.024 53.028 52.037 -0.054 0.000 0.761 31 A CB 0.246 19.225 19.000 -0.035 0.000 1.004 31 A HN 0.312 nan 8.150 nan 0.000 0.499 32 D N 1.158 121.506 120.400 -0.087 0.000 2.149 32 D HA -0.013 4.625 4.640 -0.003 0.000 0.206 32 D C -0.207 176.218 176.300 0.208 0.000 0.967 32 D CA 1.136 55.109 54.000 -0.045 0.000 0.848 32 D CB 0.153 40.768 40.800 -0.308 0.000 0.998 32 D HN 0.676 nan 8.370 nan 0.000 0.474 33 W N 0.443 121.696 121.300 -0.079 0.000 2.902 33 W HA 0.465 5.123 4.660 -0.004 0.000 0.346 33 W C -0.336 176.174 176.519 -0.014 0.000 1.139 33 W CA -1.040 56.267 57.345 -0.063 0.000 1.139 33 W CB 0.650 30.046 29.460 -0.106 0.000 1.439 33 W HN -0.293 nan 8.180 nan 0.000 0.558 34 I N 1.949 122.674 120.570 0.259 0.000 2.339 34 I HA 0.113 4.282 4.170 -0.003 0.000 0.290 34 I C -0.330 175.916 176.117 0.214 0.000 0.994 34 I CA -0.931 60.487 61.300 0.197 0.000 1.191 34 I CB 0.412 38.488 38.000 0.126 0.000 1.343 34 I HN 0.406 nan 8.210 nan 0.000 0.458 35 H N 5.906 125.062 119.070 0.143 0.000 2.489 35 H HA 0.612 5.166 4.556 -0.004 0.000 0.322 35 H C -1.197 174.197 175.328 0.110 0.000 1.091 35 H CA -0.287 55.840 56.048 0.131 0.000 1.291 35 H CB 1.297 31.142 29.762 0.139 0.000 1.436 35 H HN 0.301 nan 8.280 nan 0.000 0.480 36 V N 6.153 125.842 119.914 -0.376 0.000 2.443 36 V HA 0.180 4.298 4.120 -0.003 0.000 0.293 36 V C -0.653 175.256 176.094 -0.309 0.000 1.021 36 V CA -0.929 61.249 62.300 -0.203 0.000 0.848 36 V CB 1.553 33.314 31.823 -0.103 0.000 0.998 36 V HN 0.859 nan 8.190 nan 0.000 0.424 37 D N 4.036 124.345 120.400 -0.151 0.000 2.329 37 D HA 0.372 5.011 4.640 -0.003 0.000 0.232 37 D C -0.516 175.694 176.300 -0.151 0.000 1.088 37 D CA -0.129 53.790 54.000 -0.134 0.000 0.835 37 D CB 2.632 43.452 40.800 0.033 0.000 1.078 37 D HN 0.250 nan 8.370 nan 0.000 0.495 38 V N 4.101 123.864 119.914 -0.251 0.000 2.370 38 V HA 0.366 4.484 4.120 -0.003 0.000 0.279 38 V C 0.323 176.298 176.094 -0.199 0.000 1.029 38 V CA -0.337 61.845 62.300 -0.196 0.000 0.870 38 V CB 1.085 32.743 31.823 -0.274 0.000 0.984 38 V HN 0.411 nan 8.190 nan 0.000 0.451 39 M N 4.276 123.804 119.600 -0.120 0.000 2.395 39 M HA 0.450 4.928 4.480 -0.003 0.000 0.307 39 M C -0.330 175.935 176.300 -0.058 0.000 1.091 39 M CA -0.639 54.612 55.300 -0.081 0.000 0.919 39 M CB 2.260 34.828 32.600 -0.054 0.000 1.662 39 M HN 0.720 nan 8.290 nan 0.000 0.440 40 D N 0.113 120.495 120.400 -0.030 0.000 2.395 40 D HA 0.201 4.840 4.640 -0.003 0.000 0.213 40 D C 1.117 177.412 176.300 -0.007 0.000 1.110 40 D CA 0.372 54.357 54.000 -0.025 0.000 0.835 40 D CB 0.286 41.078 40.800 -0.013 0.000 0.965 40 D HN 0.963 nan 8.370 nan 0.000 0.505 41 G N 0.878 109.676 108.800 -0.004 0.000 2.168 41 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.263 41 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.263 41 G C 1.221 176.123 174.900 0.004 0.000 0.977 41 G CA 0.618 45.713 45.100 -0.007 0.000 0.659 41 G HN 0.359 nan 8.290 nan 0.000 0.533 42 R N -1.253 119.266 120.500 0.031 0.000 2.125 42 R HA 0.347 4.685 4.340 -0.003 0.000 0.195 42 R C 2.049 178.381 176.300 0.054 0.000 1.138 42 R CA 0.814 56.939 56.100 0.043 0.000 1.123 42 R CB -1.146 29.194 30.300 0.067 0.000 1.049 42 R HN 0.418 nan 8.270 nan 0.000 0.503 43 F N 2.646 122.561 119.950 -0.058 0.000 2.216 43 F HA -0.076 4.450 4.527 -0.001 0.000 0.300 43 F C 0.793 176.530 175.800 -0.106 0.000 1.085 43 F CA 0.598 58.543 58.000 -0.091 0.000 1.326 43 F CB 0.419 39.341 39.000 -0.131 0.000 1.027 43 F HN -0.162 nan 8.300 nan 0.000 0.497 44 V N -3.283 116.620 119.914 -0.019 0.000 3.007 44 V HA 0.474 4.592 4.120 -0.003 0.000 0.311 44 V C -2.640 173.428 176.094 -0.042 0.000 1.120 44 V CA -1.904 60.349 62.300 -0.077 0.000 0.980 44 V CB 1.533 33.353 31.823 -0.005 0.000 1.033 44 V HN -0.099 nan 8.190 nan 0.000 0.429 45 P HA 0.320 nan 4.420 nan 0.000 0.220 45 P C -0.718 176.565 177.300 -0.028 0.000 1.793 45 P CA 0.427 63.504 63.100 -0.039 0.000 0.917 45 P CB -0.344 31.329 31.700 -0.045 0.000 1.755 46 N N 0.335 119.021 118.700 -0.025 0.000 2.504 46 N HA 0.382 5.121 4.740 -0.003 0.000 0.268 46 N C -1.595 173.895 175.510 -0.033 0.000 1.184 46 N CA -0.685 52.348 53.050 -0.028 0.000 0.875 46 N CB 1.359 39.832 38.487 -0.024 0.000 1.630 46 N HN -0.161 nan 8.380 nan 0.000 0.486 47 I N 1.712 122.255 120.570 -0.045 0.000 2.378 47 I HA 0.362 4.530 4.170 -0.003 0.000 0.291 47 I C 1.154 177.223 176.117 -0.079 0.000 0.992 47 I CA -0.403 60.863 61.300 -0.057 0.000 1.154 47 I CB 1.859 39.825 38.000 -0.057 0.000 1.315 47 I HN 0.766 nan 8.210 nan 0.000 0.448 48 T N 4.201 118.702 114.554 -0.087 0.000 3.422 48 T HA 0.516 4.864 4.350 -0.003 0.000 0.192 48 T C 0.268 174.888 174.700 -0.133 0.000 0.857 48 T CA -0.083 61.946 62.100 -0.119 0.000 1.400 48 T CB 0.280 69.092 68.868 -0.094 0.000 1.864 48 T HN 0.503 nan 8.240 nan 0.000 0.415 49 I N -0.490 120.027 120.570 -0.089 0.000 2.752 49 I HA 0.849 5.017 4.170 -0.003 0.000 0.295 49 I C -0.043 176.084 176.117 0.016 0.000 1.219 49 I CA -1.493 59.772 61.300 -0.059 0.000 1.030 49 I CB 1.972 39.946 38.000 -0.043 0.000 1.259 49 I HN 0.593 nan 8.210 nan 0.000 0.423 50 G N 3.177 111.984 108.800 0.012 0.000 2.828 50 G HA2 0.582 4.540 3.960 -0.003 0.000 0.244 50 G HA3 0.582 4.540 3.960 -0.003 0.000 0.244 50 G C -2.213 172.683 174.900 -0.006 0.000 1.365 50 G CA -1.448 43.677 45.100 0.040 0.000 1.041 50 G HN 0.473 nan 8.290 nan 0.000 0.560 51 P HA -0.080 nan 4.420 nan 0.000 0.217 51 P C 2.146 179.341 177.300 -0.175 0.000 1.148 51 P CA 1.059 63.852 63.100 -0.511 0.000 0.828 51 P CB -0.034 31.221 31.700 -0.742 0.000 0.783 52 L N -3.241 117.909 121.223 -0.123 0.000 2.131 52 L HA -0.116 4.222 4.340 -0.003 0.000 0.210 52 L C 1.872 178.736 176.870 -0.010 0.000 1.092 52 L CA 1.973 56.777 54.840 -0.060 0.000 0.759 52 L CB -2.097 39.931 42.059 -0.052 0.000 0.903 52 L HN -0.077 nan 8.230 nan 0.000 0.435 53 I N -0.310 120.273 120.570 0.022 0.000 2.500 53 I HA -0.086 4.082 4.170 -0.003 0.000 0.252 53 I C 2.597 178.758 176.117 0.073 0.000 1.142 53 I CA 0.666 62.009 61.300 0.071 0.000 1.451 53 I CB -0.997 37.074 38.000 0.119 0.000 1.093 53 I HN 0.166 nan 8.210 nan 0.000 0.430 54 V N 1.263 121.225 119.914 0.080 0.000 2.358 54 V HA -0.284 3.834 4.120 -0.003 0.000 0.246 54 V C 2.316 178.434 176.094 0.040 0.000 1.047 54 V CA 2.186 64.537 62.300 0.084 0.000 1.035 54 V CB -0.758 31.157 31.823 0.154 0.000 0.658 54 V HN 0.355 nan 8.190 nan 0.000 0.452 55 D N 0.394 120.800 120.400 0.011 0.000 2.144 55 D HA -0.153 4.486 4.640 -0.003 0.000 0.199 55 D C 2.055 178.360 176.300 0.009 0.000 0.984 55 D CA 1.458 55.458 54.000 -0.001 0.000 0.834 55 D CB -0.104 40.682 40.800 -0.023 0.000 0.955 55 D HN 0.383 nan 8.370 nan 0.000 0.465 56 A N 0.371 123.201 122.820 0.017 0.000 1.929 56 A HA -0.026 4.292 4.320 -0.003 0.000 0.216 56 A C 2.372 179.970 177.584 0.022 0.000 1.176 56 A CA 1.340 53.390 52.037 0.021 0.000 0.628 56 A CB -0.880 18.139 19.000 0.032 0.000 0.816 56 A HN 0.572 nan 8.150 nan 0.000 0.444 57 I N -3.541 117.046 120.570 0.028 0.000 3.030 57 I HA 0.121 4.289 4.170 -0.003 0.000 0.270 57 I C 2.138 178.269 176.117 0.024 0.000 1.211 57 I CA 1.159 62.474 61.300 0.025 0.000 1.479 57 I CB -0.170 37.847 38.000 0.027 0.000 1.105 57 I HN 0.135 nan 8.210 nan 0.000 0.447 58 R N 2.785 123.298 120.500 0.023 0.000 2.083 58 R HA -0.052 4.286 4.340 -0.003 0.000 0.237 58 R C -0.654 175.656 176.300 0.016 0.000 1.137 58 R CA 2.120 58.231 56.100 0.019 0.000 0.951 58 R CB -1.915 28.395 30.300 0.016 0.000 0.851 58 R HN 0.323 nan 8.270 nan 0.000 0.434 59 P HA -0.008 nan 4.420 nan 0.000 0.237 59 P C 0.422 177.732 177.300 0.016 0.000 1.178 59 P CA 0.957 64.065 63.100 0.013 0.000 0.766 59 P CB 0.072 31.779 31.700 0.011 0.000 0.876 60 L N -2.590 118.645 121.223 0.019 0.000 2.554 60 L HA 0.197 4.536 4.340 -0.003 0.000 0.225 60 L C 0.974 177.860 176.870 0.027 0.000 1.104 60 L CA 0.445 55.298 54.840 0.022 0.000 0.866 60 L CB 0.057 42.129 42.059 0.022 0.000 1.047 60 L HN -0.033 nan 8.230 nan 0.000 0.468 61 T N -1.027 113.544 114.554 0.028 0.000 2.894 61 T HA 0.285 4.633 4.350 -0.003 0.000 0.309 61 T C -0.017 174.701 174.700 0.029 0.000 1.208 61 T CA -0.575 61.545 62.100 0.034 0.000 1.016 61 T CB 1.853 70.747 68.868 0.043 0.000 1.192 61 T HN -0.010 nan 8.240 nan 0.000 0.491 62 K N 1.465 121.884 120.400 0.032 0.000 2.374 62 K HA 0.239 4.557 4.320 -0.003 0.000 0.196 62 K C 0.568 177.190 176.600 0.036 0.000 1.023 62 K CA -0.333 55.972 56.287 0.029 0.000 1.103 62 K CB 0.348 32.866 32.500 0.029 0.000 0.848 62 K HN 0.218 nan 8.250 nan 0.000 0.528 63 K N 1.495 121.925 120.400 0.049 0.000 2.138 63 K HA 0.107 4.426 4.320 -0.003 0.000 0.251 63 K C 0.197 176.821 176.600 0.039 0.000 1.015 63 K CA 0.034 56.363 56.287 0.071 0.000 0.917 63 K CB 0.538 33.098 32.500 0.100 0.000 1.021 63 K HN -0.136 nan 8.250 nan 0.000 0.485 64 T N 2.203 116.769 114.554 0.021 0.000 2.902 64 T HA 0.102 4.450 4.350 -0.003 0.000 0.301 64 T C 0.408 175.049 174.700 -0.099 0.000 1.012 64 T CA -0.037 61.974 62.100 -0.148 0.000 1.151 64 T CB 0.045 68.613 68.868 -0.500 0.000 0.946 64 T HN 0.189 nan 8.240 nan 0.000 0.542 65 L N 3.936 125.091 121.223 -0.113 0.000 2.262 65 L HA 0.362 4.700 4.340 -0.003 0.000 0.288 65 L C 0.181 176.969 176.870 -0.135 0.000 1.035 65 L CA -0.765 54.037 54.840 -0.063 0.000 0.820 65 L CB 0.934 42.979 42.059 -0.023 0.000 1.204 65 L HN 0.592 nan 8.230 nan 0.000 0.424 66 D N 3.771 124.111 120.400 -0.100 0.000 2.454 66 D HA 0.328 4.966 4.640 -0.003 0.000 0.225 66 D C -0.875 175.347 176.300 -0.129 0.000 1.081 66 D CA -0.270 53.656 54.000 -0.123 0.000 0.864 66 D CB 1.432 42.257 40.800 0.042 0.000 1.040 66 D HN 0.068 nan 8.370 nan 0.000 0.517 67 V N 5.417 125.238 119.914 -0.156 0.000 2.347 67 V HA 0.223 4.341 4.120 -0.003 0.000 0.280 67 V C -0.037 175.947 176.094 -0.184 0.000 1.021 67 V CA -0.865 61.303 62.300 -0.220 0.000 0.847 67 V CB 1.176 32.856 31.823 -0.237 0.000 0.990 67 V HN 0.621 nan 8.190 nan 0.000 0.444 68 H N 6.370 125.253 119.070 -0.311 0.000 2.556 68 H HA 0.471 5.025 4.556 -0.003 0.000 0.310 68 H C -1.002 174.206 175.328 -0.201 0.000 1.057 68 H CA -0.996 54.944 56.048 -0.180 0.000 1.264 68 H CB 1.057 30.788 29.762 -0.051 0.000 1.404 68 H HN 0.544 nan 8.280 nan 0.000 0.462 69 L N 7.207 128.322 121.223 -0.180 0.000 2.302 69 L HA 0.211 4.550 4.340 -0.003 0.000 0.285 69 L C 0.464 177.182 176.870 -0.254 0.000 1.090 69 L CA -0.125 54.537 54.840 -0.297 0.000 0.866 69 L CB 0.710 42.626 42.059 -0.238 0.000 1.244 69 L HN 0.661 nan 8.230 nan 0.000 0.435 70 M N 6.533 125.875 119.600 -0.430 0.000 3.590 70 M HA 0.385 4.863 4.480 -0.003 0.000 0.214 70 M C -0.559 175.583 176.300 -0.264 0.000 1.306 70 M CA -0.177 54.900 55.300 -0.371 0.000 1.479 70 M CB -0.087 32.322 32.600 -0.318 0.000 1.083 70 M HN 0.513 nan 8.290 nan 0.000 0.617 71 I N -0.977 119.364 120.570 -0.381 0.000 2.894 71 I HA 0.660 4.829 4.170 -0.003 0.000 0.302 71 I C -0.308 175.691 176.117 -0.196 0.000 1.188 71 I CA -1.309 59.897 61.300 -0.157 0.000 1.014 71 I CB 1.669 39.631 38.000 -0.064 0.000 1.242 71 I HN 0.049 nan 8.210 nan 0.000 0.430 72 V N 0.721 120.651 119.914 0.027 0.000 3.051 72 V HA 0.340 4.458 4.120 -0.003 0.000 0.306 72 V C 0.724 176.863 176.094 0.074 0.000 1.083 72 V CA 0.019 62.362 62.300 0.072 0.000 1.104 72 V CB 0.911 32.822 31.823 0.146 0.000 1.027 72 V HN 1.136 nan 8.190 nan 0.000 0.483 73 E N 2.012 122.253 120.200 0.068 0.000 2.297 73 E HA -0.157 4.191 4.350 -0.003 0.000 0.228 73 E C -1.411 175.236 176.600 0.078 0.000 1.213 73 E CA 0.522 56.964 56.400 0.070 0.000 0.712 73 E CB -0.419 29.322 29.700 0.069 0.000 1.202 73 E HN 0.893 nan 8.360 nan 0.000 0.376 74 P HA -0.240 nan 4.420 nan 0.000 0.219 74 P C 1.211 178.564 177.300 0.087 0.000 1.146 74 P CA 1.558 64.711 63.100 0.088 0.000 0.808 74 P CB -0.067 31.642 31.700 0.015 0.000 0.779 75 E N 1.485 121.710 120.200 0.041 0.000 2.267 75 E HA -0.224 4.125 4.350 -0.003 0.000 0.197 75 E C 1.884 178.454 176.600 -0.050 0.000 0.998 75 E CA 1.170 57.577 56.400 0.013 0.000 0.830 75 E CB -0.755 28.954 29.700 0.014 0.000 0.751 75 E HN 0.274 nan 8.360 nan 0.000 0.491 76 K N -0.067 120.253 120.400 -0.133 0.000 2.209 76 K HA -0.135 4.183 4.320 -0.003 0.000 0.204 76 K C 0.920 177.174 176.600 -0.578 0.000 1.048 76 K CA 1.333 57.377 56.287 -0.406 0.000 0.940 76 K CB -0.043 32.093 32.500 -0.606 0.000 0.729 76 K HN 0.221 nan 8.250 nan 0.000 0.451 77 Y N -1.770 118.585 120.300 0.091 0.000 2.500 77 Y HA 0.097 4.646 4.550 -0.002 0.000 0.246 77 Y C 1.514 177.558 175.900 0.241 0.000 1.146 77 Y CA -0.494 57.701 58.100 0.158 0.000 1.230 77 Y CB 0.758 39.379 38.460 0.269 0.000 1.214 77 Y HN -0.202 nan 8.280 nan 0.000 0.526 78 V N 0.643 120.700 119.914 0.238 0.000 2.332 78 V HA -0.330 3.788 4.120 -0.003 0.000 0.248 78 V C 2.278 178.475 176.094 0.170 0.000 1.055 78 V CA 2.510 64.929 62.300 0.200 0.000 1.038 78 V CB -0.234 31.644 31.823 0.091 0.000 0.651 78 V HN 0.454 nan 8.190 nan 0.000 0.450 79 E N -0.284 119.975 120.200 0.097 0.000 2.110 79 E HA -0.250 4.099 4.350 -0.003 0.000 0.193 79 E C 1.845 178.477 176.600 0.054 0.000 0.988 79 E CA 1.459 57.893 56.400 0.058 0.000 0.804 79 E CB -0.065 29.645 29.700 0.017 0.000 0.745 79 E HN 0.595 nan 8.360 nan 0.000 0.458 80 D N -0.283 120.149 120.400 0.054 0.000 2.117 80 D HA -0.151 4.487 4.640 -0.003 0.000 0.197 80 D C 1.614 177.844 176.300 -0.116 0.000 0.987 80 D CA 0.928 54.899 54.000 -0.048 0.000 0.829 80 D CB -0.287 40.468 40.800 -0.075 0.000 0.961 80 D HN 0.231 nan 8.370 nan 0.000 0.460 81 F N 1.320 121.298 119.950 0.047 0.000 2.186 81 F HA -0.031 4.494 4.527 -0.003 0.000 0.299 81 F C 2.461 178.261 175.800 0.001 0.000 1.090 81 F CA 0.829 58.839 58.000 0.016 0.000 1.307 81 F CB -0.593 38.414 39.000 0.013 0.000 1.019 81 F HN -0.097 nan 8.300 nan 0.000 0.489 82 A N 0.533 123.456 122.820 0.170 0.000 1.883 82 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 82 A C 2.344 179.955 177.584 0.045 0.000 1.186 82 A CA 2.702 54.790 52.037 0.085 0.000 0.624 82 A CB -1.300 17.736 19.000 0.060 0.000 0.822 82 A HN 0.309 nan 8.150 nan 0.000 0.444 83 K N -0.659 119.756 120.400 0.025 0.000 2.148 83 K HA 0.275 4.593 4.320 -0.003 0.000 0.204 83 K C 2.206 178.802 176.600 -0.006 0.000 1.050 83 K CA 1.757 58.045 56.287 0.002 0.000 0.942 83 K CB -1.217 31.276 32.500 -0.012 0.000 0.724 83 K HN 0.945 nan 8.250 nan 0.000 0.446 84 A N -0.781 122.032 122.820 -0.012 0.000 2.119 84 A HA 0.419 4.738 4.320 -0.003 0.000 0.217 84 A C 1.925 179.518 177.584 0.015 0.000 1.153 84 A CA 1.430 53.456 52.037 -0.018 0.000 0.692 84 A CB -0.268 18.696 19.000 -0.060 0.000 0.799 84 A HN 1.573 nan 8.150 nan 0.000 0.458 85 G N -2.426 106.392 108.800 0.031 0.000 2.147 85 G HA2 0.260 4.218 3.960 -0.003 0.000 0.128 85 G HA3 0.260 4.218 3.960 -0.003 0.000 0.128 85 G C 0.206 175.122 174.900 0.026 0.000 1.026 85 G CA -0.001 45.113 45.100 0.023 0.000 0.693 85 G HN 1.362 nan 8.290 nan 0.000 0.499 86 A N 0.047 122.900 122.820 0.056 0.000 2.462 86 A HA 0.579 4.897 4.320 -0.003 0.000 0.243 86 A C 1.058 178.629 177.584 -0.022 0.000 1.076 86 A CA 0.822 52.877 52.037 0.029 0.000 0.773 86 A CB 0.387 19.433 19.000 0.077 0.000 1.010 86 A HN 0.201 nan 8.150 nan 0.000 0.493 87 D N 1.044 121.395 120.400 -0.081 0.000 2.394 87 D HA 0.161 4.799 4.640 -0.003 0.000 0.226 87 D C 0.168 176.374 176.300 -0.158 0.000 0.990 87 D CA 1.005 54.933 54.000 -0.120 0.000 0.902 87 D CB 0.274 40.972 40.800 -0.170 0.000 1.038 87 D HN 0.557 nan 8.370 nan 0.000 0.499 88 I N 1.471 121.918 120.570 -0.206 0.000 2.433 88 I HA 0.351 4.520 4.170 -0.003 0.000 0.292 88 I C -0.553 175.485 176.117 -0.132 0.000 1.001 88 I CA -0.626 60.555 61.300 -0.198 0.000 1.119 88 I CB 2.548 40.347 38.000 -0.334 0.000 1.289 88 I HN -0.325 nan 8.210 nan 0.000 0.438 89 I N 5.076 125.592 120.570 -0.089 0.000 2.439 89 I HA 0.279 4.448 4.170 -0.003 0.000 0.285 89 I C -0.252 175.829 176.117 -0.060 0.000 1.021 89 I CA -0.299 60.950 61.300 -0.083 0.000 1.091 89 I CB 1.982 39.952 38.000 -0.051 0.000 1.242 89 I HN 0.582 nan 8.210 nan 0.000 0.439 90 S N 6.339 122.009 115.700 -0.050 0.000 2.472 90 S HA 0.861 5.330 4.470 -0.003 0.000 0.303 90 S C -0.492 174.108 174.600 -0.001 0.000 1.099 90 S CA -0.632 57.554 58.200 -0.024 0.000 1.077 90 S CB 1.939 65.125 63.200 -0.025 0.000 1.031 90 S HN 0.485 nan 8.310 nan 0.000 0.487 91 V N -0.108 119.790 119.914 -0.027 0.000 2.914 91 V HA 0.613 4.732 4.120 -0.003 0.000 0.314 91 V C -0.488 175.566 176.094 -0.068 0.000 1.084 91 V CA -0.969 61.323 62.300 -0.013 0.000 0.963 91 V CB 1.404 33.225 31.823 -0.003 0.000 1.025 91 V HN 1.011 nan 8.190 nan 0.000 0.432 92 H N 1.395 120.412 119.070 -0.088 0.000 2.629 92 H HA 0.326 4.881 4.556 -0.002 0.000 0.357 92 H C 1.016 176.351 175.328 0.011 0.000 1.121 92 H CA 0.765 56.778 56.048 -0.058 0.000 1.406 92 H CB 2.390 32.024 29.762 -0.214 0.000 1.456 92 H HN 0.818 nan 8.280 nan 0.000 0.579 93 V N 0.639 120.620 119.914 0.112 0.000 3.235 93 V HA 0.056 4.174 4.120 -0.003 0.000 0.259 93 V C 0.465 176.651 176.094 0.154 0.000 1.133 93 V CA 0.340 62.727 62.300 0.145 0.000 1.128 93 V CB -0.196 31.694 31.823 0.112 0.000 0.757 93 V HN 0.470 nan 8.190 nan 0.000 0.469 94 E N 0.774 121.042 120.200 0.112 0.000 2.398 94 E HA 0.151 4.499 4.350 -0.003 0.000 0.263 94 E C 0.892 177.662 176.600 0.284 0.000 1.046 94 E CA 0.126 56.553 56.400 0.044 0.000 0.908 94 E CB 0.199 29.972 29.700 0.123 0.000 0.963 94 E HN 0.402 nan 8.360 nan 0.000 0.431 95 H N 1.393 120.570 119.070 0.179 0.000 2.524 95 H HA -0.049 4.506 4.556 -0.003 0.000 0.282 95 H C 0.957 176.367 175.328 0.136 0.000 1.016 95 H CA 1.038 57.182 56.048 0.159 0.000 1.270 95 H CB -0.295 29.558 29.762 0.151 0.000 1.394 95 H HN 0.497 nan 8.280 nan 0.000 0.568 96 N N -0.043 118.826 118.700 0.282 0.000 2.550 96 N HA 0.021 4.760 4.740 -0.003 0.000 0.186 96 N C 1.408 177.097 175.510 0.297 0.000 1.110 96 N CA 0.879 54.074 53.050 0.240 0.000 0.912 96 N CB 0.221 38.807 38.487 0.166 0.000 0.968 96 N HN 0.223 nan 8.380 nan 0.000 0.448 97 A N -0.232 122.767 122.820 0.299 0.000 2.080 97 A HA 0.408 4.727 4.320 -0.003 0.000 0.211 97 A C 0.521 178.170 177.584 0.108 0.000 1.708 97 A CA 0.048 52.160 52.037 0.125 0.000 0.825 97 A CB 0.185 19.123 19.000 -0.103 0.000 1.261 97 A HN 0.150 nan 8.150 nan 0.000 0.573 98 S N 1.225 117.016 115.700 0.153 0.000 2.259 98 S HA 0.351 4.819 4.470 -0.003 0.000 0.181 98 S C -2.278 172.414 174.600 0.152 0.000 1.589 98 S CA -0.857 57.427 58.200 0.140 0.000 1.234 98 S CB 1.476 64.758 63.200 0.137 0.000 1.119 98 S HN 0.430 nan 8.310 nan 0.000 0.458 99 P HA -0.074 nan 4.420 nan 0.000 0.226 99 P C -0.158 176.891 177.300 -0.418 0.000 1.153 99 P CA 0.816 63.725 63.100 -0.320 0.000 0.777 99 P CB 0.024 31.436 31.700 -0.480 0.000 0.794 100 H N -0.176 118.916 119.070 0.038 0.000 2.351 100 H HA 0.167 4.721 4.556 -0.003 0.000 0.232 100 H C 1.319 176.705 175.328 0.097 0.000 1.452 100 H CA -0.660 55.423 56.048 0.059 0.000 1.236 100 H CB 0.576 30.362 29.762 0.040 0.000 1.579 100 H HN -0.021 nan 8.280 nan 0.000 0.535 101 L N 1.028 122.368 121.223 0.194 0.000 2.043 101 L HA -0.209 4.129 4.340 -0.003 0.000 0.212 101 L C 2.474 179.444 176.870 0.165 0.000 1.075 101 L CA 1.919 56.864 54.840 0.176 0.000 0.752 101 L CB -0.655 41.523 42.059 0.198 0.000 0.891 101 L HN 0.530 nan 8.230 nan 0.000 0.432 102 H N -0.040 119.100 119.070 0.116 0.000 2.352 102 H HA -0.199 4.355 4.556 -0.003 0.000 0.299 102 H C 2.255 177.628 175.328 0.075 0.000 1.097 102 H CA 2.354 58.458 56.048 0.093 0.000 1.311 102 H CB 0.294 30.110 29.762 0.090 0.000 1.377 102 H HN 0.399 nan 8.280 nan 0.000 0.504 103 R N 0.294 120.912 120.500 0.195 0.000 2.073 103 R HA -0.090 4.249 4.340 -0.003 0.000 0.234 103 R C 2.610 178.932 176.300 0.037 0.000 1.134 103 R CA 1.809 57.975 56.100 0.110 0.000 0.952 103 R CB -1.653 28.706 30.300 0.099 0.000 0.850 103 R HN 0.495 nan 8.270 nan 0.000 0.433 104 T N 1.465 116.051 114.554 0.054 0.000 2.746 104 T HA -0.029 4.320 4.350 -0.003 0.000 0.267 104 T C 2.139 176.837 174.700 -0.003 0.000 1.039 104 T CA 1.420 63.539 62.100 0.031 0.000 1.142 104 T CB -0.274 68.625 68.868 0.052 0.000 0.866 104 T HN 0.342 nan 8.240 nan 0.000 0.444 105 L N 0.452 121.657 121.223 -0.029 0.000 2.046 105 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 105 L C 2.914 179.732 176.870 -0.087 0.000 1.077 105 L CA 0.985 55.788 54.840 -0.061 0.000 0.747 105 L CB -0.802 41.206 42.059 -0.085 0.000 0.896 105 L HN 0.367 nan 8.230 nan 0.000 0.432 106 C N -0.747 118.471 119.300 -0.137 0.000 2.425 106 C HA -0.195 4.263 4.460 -0.003 0.000 0.277 106 C C 2.900 177.867 174.990 -0.039 0.000 1.280 106 C CA 0.896 59.853 59.018 -0.102 0.000 1.744 106 C CB -0.803 26.873 27.740 -0.107 0.000 1.989 106 C HN 0.564 nan 8.230 nan 0.000 0.491 107 Q N 0.519 120.305 119.800 -0.022 0.000 2.050 107 Q HA -0.174 4.164 4.340 -0.003 0.000 0.202 107 Q C 2.094 178.092 176.000 -0.003 0.000 0.980 107 Q CA 1.701 57.501 55.803 -0.006 0.000 0.840 107 Q CB -0.180 28.559 28.738 0.002 0.000 0.898 107 Q HN 0.671 nan 8.270 nan 0.000 0.424 108 I N 0.155 120.721 120.570 -0.006 0.000 2.208 108 I HA -0.299 3.869 4.170 -0.003 0.000 0.245 108 I C 2.485 178.597 176.117 -0.007 0.000 1.097 108 I CA 1.334 62.632 61.300 -0.002 0.000 1.363 108 I CB -0.151 37.844 38.000 -0.008 0.000 1.051 108 I HN 0.157 nan 8.210 nan 0.000 0.413 109 R N 0.517 121.008 120.500 -0.015 0.000 2.115 109 R HA -0.115 4.224 4.340 -0.003 0.000 0.226 109 R C 2.541 178.838 176.300 -0.006 0.000 1.100 109 R CA 1.409 57.502 56.100 -0.012 0.000 0.980 109 R CB -0.518 29.771 30.300 -0.018 0.000 0.875 109 R HN 0.445 nan 8.270 nan 0.000 0.445 110 E N 1.052 121.249 120.200 -0.006 0.000 2.204 110 E HA -0.075 4.274 4.350 -0.003 0.000 0.194 110 E C 1.681 178.282 176.600 0.001 0.000 0.989 110 E CA 0.952 57.351 56.400 -0.001 0.000 0.824 110 E CB -0.609 29.091 29.700 -0.001 0.000 0.756 110 E HN 0.337 nan 8.360 nan 0.000 0.477 111 L N -0.641 120.583 121.223 0.003 0.000 2.599 111 L HA 0.291 4.629 4.340 -0.003 0.000 0.230 111 L C 1.926 178.798 176.870 0.004 0.000 1.141 111 L CA 0.442 55.285 54.840 0.005 0.000 0.877 111 L CB 0.046 42.112 42.059 0.012 0.000 1.009 111 L HN 0.521 nan 8.230 nan 0.000 0.447 112 G N -0.237 108.564 108.800 0.001 0.000 2.143 112 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.248 112 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.248 112 G C 0.223 175.120 174.900 -0.005 0.000 0.991 112 G CA 0.053 45.153 45.100 0.000 0.000 0.689 112 G HN 0.211 nan 8.290 nan 0.000 0.522 113 K N -0.106 120.290 120.400 -0.007 0.000 2.185 113 K HA 0.566 4.885 4.320 -0.003 0.000 0.240 113 K C 0.325 176.913 176.600 -0.021 0.000 0.983 113 K CA -0.876 55.399 56.287 -0.019 0.000 0.873 113 K CB 0.921 33.411 32.500 -0.017 0.000 1.118 113 K HN 0.054 nan 8.250 nan 0.000 0.441 114 K N 1.014 121.392 120.400 -0.038 0.000 2.297 114 K HA 0.330 4.648 4.320 -0.003 0.000 0.286 114 K C -0.283 176.299 176.600 -0.030 0.000 1.053 114 K CA -0.347 55.924 56.287 -0.027 0.000 0.940 114 K CB 1.178 33.654 32.500 -0.041 0.000 1.019 114 K HN 0.679 nan 8.250 nan 0.000 0.475 115 A N 2.386 125.201 122.820 -0.010 0.000 2.289 115 A HA 0.608 4.926 4.320 -0.003 0.000 0.298 115 A C 0.331 177.916 177.584 0.002 0.000 1.208 115 A CA -0.392 51.638 52.037 -0.011 0.000 0.845 115 A CB 0.776 19.766 19.000 -0.016 0.000 1.125 115 A HN 0.683 nan 8.150 nan 0.000 0.517 116 G N 0.397 109.192 108.800 -0.009 0.000 2.420 116 G HA2 0.672 4.630 3.960 -0.003 0.000 0.331 116 G HA3 0.672 4.630 3.960 -0.003 0.000 0.331 116 G C -0.437 174.451 174.900 -0.020 0.000 1.168 116 G CA 0.065 45.163 45.100 -0.003 0.000 0.936 116 G HN 1.375 nan 8.290 nan 0.000 0.479 117 A N 0.982 123.789 122.820 -0.021 0.000 2.331 117 A HA 0.767 5.085 4.320 -0.003 0.000 0.320 117 A C -0.629 176.890 177.584 -0.108 0.000 1.138 117 A CA -0.530 51.482 52.037 -0.042 0.000 0.790 117 A CB 1.697 20.701 19.000 0.008 0.000 1.206 117 A HN 0.962 nan 8.150 nan 0.000 0.470 118 V N 2.716 122.495 119.914 -0.225 0.000 2.555 118 V HA 0.520 4.638 4.120 -0.003 0.000 0.302 118 V C -0.910 174.995 176.094 -0.315 0.000 1.038 118 V CA -0.509 61.556 62.300 -0.392 0.000 0.887 118 V CB 1.366 32.690 31.823 -0.832 0.000 0.991 118 V HN 0.718 nan 8.190 nan 0.000 0.434 119 L N 4.233 125.352 121.223 -0.173 0.000 2.325 119 L HA 0.524 4.862 4.340 -0.003 0.000 0.281 119 L C 0.269 177.140 176.870 0.003 0.000 1.004 119 L CA -0.268 54.530 54.840 -0.070 0.000 0.823 119 L CB 1.460 43.481 42.059 -0.064 0.000 1.236 119 L HN 0.527 nan 8.230 nan 0.000 0.415 120 N N 4.099 122.862 118.700 0.106 0.000 2.307 120 N HA 0.056 4.794 4.740 -0.003 0.000 0.230 120 N C -1.639 173.865 175.510 -0.009 0.000 1.297 120 N CA -1.180 51.926 53.050 0.093 0.000 0.884 120 N CB 0.418 38.950 38.487 0.075 0.000 1.115 120 N HN 0.314 nan 8.380 nan 0.000 0.436 121 P HA -0.149 nan 4.420 nan 0.000 0.216 121 P C 1.117 178.378 177.300 -0.067 0.000 1.150 121 P CA 1.700 64.760 63.100 -0.065 0.000 0.843 121 P CB 0.119 31.770 31.700 -0.081 0.000 0.787 122 S N -2.998 112.664 115.700 -0.063 0.000 2.522 122 S HA 0.011 4.479 4.470 -0.003 0.000 0.227 122 S C 0.909 175.472 174.600 -0.062 0.000 0.986 122 S CA 0.387 58.551 58.200 -0.060 0.000 0.929 122 S CB -1.367 61.797 63.200 -0.060 0.000 0.769 122 S HN 0.008 nan 8.310 nan 0.000 0.529 123 T N 5.712 120.212 114.554 -0.089 0.000 2.814 123 T HA 0.371 4.719 4.350 -0.003 0.000 0.297 123 T C -2.364 172.304 174.700 -0.054 0.000 0.956 123 T CA -1.013 60.999 62.100 -0.147 0.000 1.123 123 T CB 1.129 69.841 68.868 -0.260 0.000 0.902 123 T HN 0.348 nan 8.240 nan 0.000 0.528 124 P HA 0.275 nan 4.420 nan 0.000 0.278 124 P C 0.591 178.001 177.300 0.183 0.000 1.258 124 P CA -0.590 62.581 63.100 0.118 0.000 0.811 124 P CB 1.081 32.879 31.700 0.163 0.000 1.063 125 L N 0.540 121.834 121.223 0.117 0.000 2.465 125 L HA -0.121 4.217 4.340 -0.003 0.000 0.224 125 L C 1.443 178.384 176.870 0.118 0.000 1.145 125 L CA 1.161 56.060 54.840 0.100 0.000 0.834 125 L CB -0.839 41.247 42.059 0.045 0.000 0.944 125 L HN 0.297 nan 8.230 nan 0.000 0.451 126 D N 0.228 120.705 120.400 0.129 0.000 2.190 126 D HA -0.222 4.416 4.640 -0.003 0.000 0.200 126 D C 1.768 178.096 176.300 0.047 0.000 0.992 126 D CA 1.365 55.396 54.000 0.051 0.000 0.854 126 D CB -0.207 40.596 40.800 0.005 0.000 0.936 126 D HN 0.211 nan 8.370 nan 0.000 0.462 127 F N 0.004 119.976 119.950 0.036 0.000 2.494 127 F HA 0.028 4.554 4.527 -0.002 0.000 0.298 127 F C 1.683 177.525 175.800 0.071 0.000 1.106 127 F CA 0.641 58.680 58.000 0.065 0.000 1.452 127 F CB -0.101 38.924 39.000 0.043 0.000 1.085 127 F HN 0.009 nan 8.300 nan 0.000 0.569 128 L N -1.151 120.179 121.223 0.179 0.000 2.640 128 L HA 0.098 4.437 4.340 -0.003 0.000 0.230 128 L C 1.723 178.591 176.870 -0.002 0.000 1.123 128 L CA 0.138 55.036 54.840 0.098 0.000 0.900 128 L CB -0.272 41.829 42.059 0.070 0.000 1.146 128 L HN 0.050 nan 8.230 nan 0.000 0.484 129 E N 0.122 120.265 120.200 -0.095 0.000 2.209 129 E HA -0.190 4.158 4.350 -0.003 0.000 0.196 129 E C 0.844 177.062 176.600 -0.636 0.000 0.993 129 E CA 1.511 57.672 56.400 -0.399 0.000 0.819 129 E CB 0.115 29.477 29.700 -0.565 0.000 0.745 129 E HN 0.553 nan 8.360 nan 0.000 0.477 130 Y N -1.554 118.778 120.300 0.053 0.000 2.500 130 Y HA 0.091 4.639 4.550 -0.003 0.000 0.246 130 Y C 1.376 177.345 175.900 0.115 0.000 1.146 130 Y CA -0.312 57.824 58.100 0.060 0.000 1.230 130 Y CB 1.163 39.644 38.460 0.034 0.000 1.214 130 Y HN -0.029 nan 8.280 nan 0.000 0.526 131 V N -4.042 115.985 119.914 0.189 0.000 3.477 131 V HA 0.132 4.251 4.120 -0.003 0.000 0.297 131 V C 1.381 177.533 176.094 0.097 0.000 1.433 131 V CA 0.068 62.480 62.300 0.186 0.000 1.052 131 V CB -0.323 31.606 31.823 0.176 0.000 0.895 131 V HN 0.310 nan 8.190 nan 0.000 0.438 132 L N 0.531 121.789 121.223 0.058 0.000 2.043 132 L HA -0.060 4.279 4.340 -0.003 0.000 0.212 132 L C 0.042 176.932 176.870 0.034 0.000 1.075 132 L CA 2.175 57.035 54.840 0.033 0.000 0.752 132 L CB -1.617 40.446 42.059 0.007 0.000 0.891 132 L HN 0.378 nan 8.230 nan 0.000 0.432 133 P HA -0.145 nan 4.420 nan 0.000 0.221 133 P C 1.224 178.544 177.300 0.034 0.000 1.145 133 P CA 1.207 64.333 63.100 0.044 0.000 0.795 133 P CB -0.032 31.707 31.700 0.066 0.000 0.775 134 V N -5.901 114.030 119.914 0.027 0.000 3.376 134 V HA 0.258 4.377 4.120 -0.003 0.000 0.313 134 V C 0.156 176.244 176.094 -0.010 0.000 1.393 134 V CA -0.504 61.787 62.300 -0.015 0.000 1.125 134 V CB -1.249 30.511 31.823 -0.106 0.000 1.037 134 V HN -0.093 nan 8.190 nan 0.000 0.440 135 C N 2.032 121.341 119.300 0.015 0.000 2.285 135 C HA 0.475 4.933 4.460 -0.003 0.000 0.335 135 C C 1.397 176.413 174.990 0.044 0.000 1.267 135 C CA -0.365 58.670 59.018 0.028 0.000 1.762 135 C CB 0.307 28.070 27.740 0.037 0.000 2.365 135 C HN 0.537 nan 8.230 nan 0.000 0.527 136 D N 1.104 121.539 120.400 0.060 0.000 2.289 136 D HA 0.059 4.697 4.640 -0.003 0.000 0.207 136 D C 0.205 176.628 176.300 0.205 0.000 0.966 136 D CA 0.997 55.063 54.000 0.109 0.000 0.868 136 D CB 0.546 41.409 40.800 0.105 0.000 0.943 136 D HN 0.533 nan 8.370 nan 0.000 0.514 137 L N 0.381 121.704 121.223 0.167 0.000 2.505 137 L HA 0.333 4.671 4.340 -0.003 0.000 0.259 137 L C -1.991 174.950 176.870 0.119 0.000 0.952 137 L CA -0.658 54.315 54.840 0.221 0.000 0.840 137 L CB 2.591 44.783 42.059 0.221 0.000 1.358 137 L HN -0.325 nan 8.230 nan 0.000 0.409 138 I N 4.915 125.557 120.570 0.120 0.000 2.436 138 I HA 0.344 4.512 4.170 -0.003 0.000 0.289 138 I C -0.865 175.275 176.117 0.038 0.000 1.010 138 I CA -0.589 60.743 61.300 0.053 0.000 1.098 138 I CB 1.707 39.733 38.000 0.044 0.000 1.266 138 I HN 0.450 nan 8.210 nan 0.000 0.434 139 L N 7.951 129.155 121.223 -0.031 0.000 2.265 139 L HA 0.498 4.836 4.340 -0.003 0.000 0.289 139 L C -0.626 176.190 176.870 -0.090 0.000 1.033 139 L CA -0.089 54.707 54.840 -0.074 0.000 0.814 139 L CB 0.681 42.641 42.059 -0.165 0.000 1.203 139 L HN 0.243 nan 8.230 nan 0.000 0.423 140 I N 6.678 127.218 120.570 -0.051 0.000 2.287 140 I HA 0.224 4.393 4.170 -0.003 0.000 0.290 140 I C 0.102 176.191 176.117 -0.047 0.000 1.069 140 I CA -0.447 60.827 61.300 -0.043 0.000 1.237 140 I CB 0.889 38.879 38.000 -0.016 0.000 1.418 140 I HN 0.577 nan 8.210 nan 0.000 0.481 141 M N 5.057 124.627 119.600 -0.050 0.000 2.238 141 M HA 0.040 4.518 4.480 -0.003 0.000 0.350 141 M C 1.114 177.381 176.300 -0.055 0.000 1.321 141 M CA 0.373 55.657 55.300 -0.026 0.000 1.097 141 M CB 0.362 32.981 32.600 0.032 0.000 1.713 141 M HN 0.625 nan 8.290 nan 0.000 0.455 142 S N 1.437 117.102 115.700 -0.058 0.000 2.650 142 S HA 0.435 4.903 4.470 -0.003 0.000 0.240 142 S C 0.092 174.597 174.600 -0.159 0.000 1.007 142 S CA -0.465 57.629 58.200 -0.176 0.000 0.984 142 S CB -0.412 62.682 63.200 -0.178 0.000 0.910 142 S HN 0.606 nan 8.310 nan 0.000 0.509 143 V N -1.893 117.987 119.914 -0.056 0.000 3.159 143 V HA 0.616 4.735 4.120 -0.003 0.000 0.308 143 V C -1.565 174.526 176.094 -0.005 0.000 1.190 143 V CA -1.322 60.958 62.300 -0.033 0.000 1.037 143 V CB 1.606 33.435 31.823 0.011 0.000 1.060 143 V HN 0.192 nan 8.190 nan 0.000 0.437 144 N N 2.996 121.691 118.700 -0.009 0.000 2.434 144 N HA 0.710 5.448 4.740 -0.003 0.000 0.272 144 N C -2.457 173.065 175.510 0.019 0.000 1.040 144 N CA -0.516 52.537 53.050 0.005 0.000 0.956 144 N CB 1.707 40.180 38.487 -0.024 0.000 1.108 144 N HN 0.815 nan 8.380 nan 0.000 0.481 151 S N 0.489 116.212 115.700 0.038 0.000 2.537 151 S HA 0.689 5.157 4.470 -0.003 0.000 0.275 151 S C 0.019 174.666 174.600 0.078 0.000 1.272 151 S CA -0.400 57.838 58.200 0.063 0.000 1.050 151 S CB 0.338 63.568 63.200 0.050 0.000 0.961 151 S HN 1.015 nan 8.310 nan 0.000 0.496 152 F N 3.157 123.084 119.950 -0.038 0.000 2.612 152 F HA 0.201 4.726 4.527 -0.003 0.000 0.389 152 F C 0.058 175.828 175.800 -0.049 0.000 1.055 152 F CA -0.367 57.601 58.000 -0.054 0.000 1.232 152 F CB -0.006 38.944 39.000 -0.083 0.000 1.044 152 F HN 0.534 nan 8.300 nan 0.000 0.560 153 I N 9.864 130.007 120.570 -0.710 0.000 2.308 153 I HA 0.120 4.288 4.170 -0.003 0.000 0.293 153 I C -1.504 174.192 176.117 -0.701 0.000 1.078 153 I CA -1.663 59.329 61.300 -0.514 0.000 1.292 153 I CB 0.896 38.673 38.000 -0.370 0.000 1.423 153 I HN 0.554 nan 8.210 nan 0.000 0.493 154 P HA -0.144 nan 4.420 nan 0.000 0.220 154 P C 1.009 178.239 177.300 -0.116 0.000 1.148 154 P CA 1.016 64.055 63.100 -0.103 0.000 0.803 154 P CB 0.253 31.966 31.700 0.022 0.000 0.782 155 E N -0.539 119.575 120.200 -0.144 0.000 2.333 155 E HA -0.117 4.232 4.350 -0.003 0.000 0.198 155 E C 1.736 178.275 176.600 -0.102 0.000 1.007 155 E CA 0.825 57.167 56.400 -0.096 0.000 0.845 155 E CB -1.019 28.629 29.700 -0.087 0.000 0.766 155 E HN 0.241 nan 8.360 nan 0.000 0.507 156 V N -1.972 117.836 119.914 -0.176 0.000 3.461 156 V HA -0.007 4.111 4.120 -0.003 0.000 0.267 156 V C 1.730 177.802 176.094 -0.037 0.000 1.186 156 V CA 0.630 62.854 62.300 -0.127 0.000 1.154 156 V CB -0.507 31.204 31.823 -0.188 0.000 0.802 156 V HN 0.164 nan 8.190 nan 0.000 0.474 157 L N 0.250 121.477 121.223 0.007 0.000 2.012 157 L HA -0.041 4.297 4.340 -0.003 0.000 0.210 157 L C 0.289 177.178 176.870 0.031 0.000 1.073 157 L CA 2.034 56.910 54.840 0.061 0.000 0.748 157 L CB -1.832 40.279 42.059 0.087 0.000 0.891 157 L HN 0.363 nan 8.230 nan 0.000 0.431 158 P HA -0.182 nan 4.420 nan 0.000 0.218 158 P C 1.387 178.692 177.300 0.009 0.000 1.149 158 P CA 1.294 64.402 63.100 0.013 0.000 0.817 158 P CB -0.005 31.699 31.700 0.008 0.000 0.785 159 K N -0.129 120.271 120.400 0.001 0.000 2.057 159 K HA -0.116 4.203 4.320 -0.003 0.000 0.207 159 K C 1.969 178.575 176.600 0.008 0.000 1.049 159 K CA 1.256 57.543 56.287 0.000 0.000 0.931 159 K CB -0.495 31.997 32.500 -0.013 0.000 0.714 159 K HN 0.070 nan 8.250 nan 0.000 0.440 160 I N 0.491 121.070 120.570 0.015 0.000 2.202 160 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 160 I C 2.495 178.624 176.117 0.020 0.000 1.091 160 I CA 1.109 62.422 61.300 0.022 0.000 1.368 160 I CB -0.194 37.827 38.000 0.035 0.000 1.058 160 I HN 0.125 nan 8.210 nan 0.000 0.410 161 R N 0.738 121.250 120.500 0.020 0.000 2.081 161 R HA -0.119 4.219 4.340 -0.003 0.000 0.235 161 R C 2.438 178.745 176.300 0.012 0.000 1.131 161 R CA 1.507 57.617 56.100 0.018 0.000 0.960 161 R CB -0.471 29.841 30.300 0.021 0.000 0.856 161 R HN 0.372 nan 8.270 nan 0.000 0.436 162 A N 1.250 124.077 122.820 0.011 0.000 1.930 162 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 162 A C 2.074 179.661 177.584 0.005 0.000 1.175 162 A CA 0.950 52.992 52.037 0.007 0.000 0.627 162 A CB -0.394 18.610 19.000 0.007 0.000 0.815 162 A HN 0.228 nan 8.150 nan 0.000 0.443 163 L N -0.125 121.103 121.223 0.008 0.000 2.046 163 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 163 L C 2.364 179.236 176.870 0.004 0.000 1.077 163 L CA 2.493 57.337 54.840 0.007 0.000 0.747 163 L CB -0.696 41.371 42.059 0.014 0.000 0.896 163 L HN 0.390 nan 8.230 nan 0.000 0.432 164 R N 0.094 120.598 120.500 0.006 0.000 2.091 164 R HA -0.188 4.150 4.340 -0.003 0.000 0.238 164 R C 2.299 178.597 176.300 -0.004 0.000 1.136 164 R CA 2.426 58.526 56.100 0.002 0.000 0.959 164 R CB -1.077 29.226 30.300 0.005 0.000 0.856 164 R HN 0.581 nan 8.270 nan 0.000 0.437 165 Q N 0.193 119.991 119.800 -0.002 0.000 2.079 165 Q HA 0.008 4.347 4.340 -0.003 0.000 0.200 165 Q C 2.283 178.277 176.000 -0.010 0.000 0.974 165 Q CA 1.849 57.649 55.803 -0.005 0.000 0.840 165 Q CB -0.603 28.134 28.738 -0.002 0.000 0.898 165 Q HN 0.607 nan 8.270 nan 0.000 0.430 166 M N -0.173 119.420 119.600 -0.012 0.000 2.108 166 M HA -0.169 4.310 4.480 -0.003 0.000 0.261 166 M C 2.548 178.836 176.300 -0.020 0.000 1.066 166 M CA 1.578 56.866 55.300 -0.020 0.000 1.107 166 M CB -0.452 32.135 32.600 -0.022 0.000 1.356 166 M HN 0.623 nan 8.290 nan 0.000 0.406 167 C N 0.381 119.672 119.300 -0.015 0.000 2.453 167 C HA -0.131 4.328 4.460 -0.003 0.000 0.277 167 C C 2.267 177.245 174.990 -0.020 0.000 1.262 167 C CA 0.759 59.767 59.018 -0.017 0.000 1.718 167 C CB -1.001 26.728 27.740 -0.017 0.000 2.031 167 C HN 0.537 nan 8.230 nan 0.000 0.480 168 D N 0.738 121.128 120.400 -0.018 0.000 2.117 168 D HA -0.116 4.522 4.640 -0.003 0.000 0.197 168 D C 2.052 178.343 176.300 -0.015 0.000 0.987 168 D CA 1.190 55.180 54.000 -0.017 0.000 0.829 168 D CB -0.539 40.253 40.800 -0.014 0.000 0.961 168 D HN 0.599 nan 8.370 nan 0.000 0.460 169 E N 0.159 120.350 120.200 -0.015 0.000 2.153 169 E HA -0.110 4.238 4.350 -0.003 0.000 0.194 169 E C 1.849 178.440 176.600 -0.014 0.000 0.988 169 E CA 0.706 57.097 56.400 -0.014 0.000 0.811 169 E CB 0.047 29.737 29.700 -0.016 0.000 0.746 169 E HN 0.206 nan 8.360 nan 0.000 0.466 170 R N -0.635 119.855 120.500 -0.016 0.000 2.317 170 R HA 0.109 4.448 4.340 -0.003 0.000 0.208 170 R C 0.861 177.155 176.300 -0.011 0.000 0.914 170 R CA 0.449 56.541 56.100 -0.013 0.000 1.060 170 R CB 0.656 30.946 30.300 -0.016 0.000 1.015 170 R HN 0.177 nan 8.270 nan 0.000 0.498 171 G N 1.745 110.536 108.800 -0.014 0.000 2.246 171 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.273 171 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.273 171 G C -0.117 174.770 174.900 -0.020 0.000 1.055 171 G CA 0.092 45.182 45.100 -0.016 0.000 0.851 171 G HN 0.149 nan 8.290 nan 0.000 0.500 172 L N -0.938 120.271 121.223 -0.023 0.000 2.334 172 L HA 0.762 5.101 4.340 -0.003 0.000 0.270 172 L C 0.207 177.049 176.870 -0.046 0.000 1.018 172 L CA -0.853 53.969 54.840 -0.029 0.000 0.811 172 L CB 1.900 43.948 42.059 -0.018 0.000 1.271 172 L HN 0.100 nan 8.230 nan 0.000 0.443 173 D N 1.007 121.367 120.400 -0.067 0.000 2.945 173 D HA 0.231 4.869 4.640 -0.003 0.000 0.340 173 D C -2.465 173.741 176.300 -0.157 0.000 1.240 173 D CA -1.141 52.792 54.000 -0.111 0.000 0.749 173 D CB 0.703 41.423 40.800 -0.133 0.000 1.217 173 D HN 0.118 nan 8.370 nan 0.000 0.514 174 P HA 0.135 nan 4.420 nan 0.000 0.272 174 P C 0.023 177.277 177.300 -0.076 0.000 1.240 174 P CA -0.349 62.714 63.100 -0.061 0.000 0.791 174 P CB 0.616 32.333 31.700 0.029 0.000 0.978 175 W N 0.649 122.001 121.300 0.086 0.000 2.193 175 W HA 0.200 4.859 4.660 -0.002 0.000 0.338 175 W C 0.527 177.089 176.519 0.072 0.000 1.310 175 W CA -0.017 57.395 57.345 0.113 0.000 1.243 175 W CB -0.115 29.492 29.460 0.244 0.000 1.165 175 W HN 0.120 nan 8.180 nan 0.000 0.566 176 I N 3.125 123.868 120.570 0.288 0.000 2.405 176 I HA 0.134 4.303 4.170 -0.003 0.000 0.280 176 I C -0.045 176.166 176.117 0.156 0.000 1.027 176 I CA -0.618 60.781 61.300 0.165 0.000 1.161 176 I CB 0.764 38.817 38.000 0.088 0.000 1.300 176 I HN 0.414 nan 8.210 nan 0.000 0.463 177 E N 5.838 126.117 120.200 0.131 0.000 2.204 177 E HA 0.653 5.001 4.350 -0.003 0.000 0.276 177 E C -1.448 175.155 176.600 0.004 0.000 0.974 177 E CA -0.628 55.809 56.400 0.062 0.000 0.815 177 E CB 1.999 31.754 29.700 0.091 0.000 1.119 177 E HN 0.303 nan 8.360 nan 0.000 0.393 178 V N 3.057 122.954 119.914 -0.029 0.000 2.789 178 V HA 0.369 4.487 4.120 -0.003 0.000 0.311 178 V C -0.941 175.118 176.094 -0.059 0.000 1.073 178 V CA -0.868 61.419 62.300 -0.022 0.000 0.921 178 V CB 1.999 33.839 31.823 0.029 0.000 1.009 178 V HN 0.724 nan 8.190 nan 0.000 0.426 179 D N 2.138 122.511 120.400 -0.045 0.000 2.736 179 D HA 0.669 5.308 4.640 -0.003 0.000 0.243 179 D C -0.316 175.996 176.300 0.020 0.000 1.304 179 D CA 0.331 54.298 54.000 -0.054 0.000 0.934 179 D CB 1.691 42.420 40.800 -0.119 0.000 1.382 179 D HN 1.068 nan 8.370 nan 0.000 0.571 180 G N 1.683 110.516 108.800 0.055 0.000 2.362 180 G HA2 0.508 4.466 3.960 -0.003 0.000 0.189 180 G HA3 0.508 4.466 3.960 -0.003 0.000 0.189 180 G C 0.573 175.566 174.900 0.155 0.000 1.374 180 G CA 0.033 45.185 45.100 0.086 0.000 1.140 180 G HN 1.253 nan 8.290 nan 0.000 0.611 181 G N -0.151 108.712 108.800 0.106 0.000 2.160 181 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.251 181 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.251 181 G C 0.417 175.345 174.900 0.046 0.000 1.008 181 G CA 0.659 45.825 45.100 0.110 0.000 0.724 181 G HN 1.360 nan 8.290 nan 0.000 0.514 182 L N 0.379 121.601 121.223 -0.001 0.000 2.289 182 L HA 0.699 5.037 4.340 -0.003 0.000 0.285 182 L C 0.694 177.515 176.870 -0.082 0.000 1.049 182 L CA -0.655 54.126 54.840 -0.098 0.000 0.804 182 L CB 1.342 43.335 42.059 -0.109 0.000 1.195 182 L HN 0.359 nan 8.230 nan 0.000 0.428 183 K N 1.820 122.159 120.400 -0.102 0.000 2.499 183 K HA 0.523 4.842 4.320 -0.003 0.000 0.277 183 K C -2.707 173.857 176.600 -0.059 0.000 1.025 183 K CA -1.759 54.490 56.287 -0.065 0.000 0.900 183 K CB 1.190 33.667 32.500 -0.038 0.000 1.494 183 K HN -0.063 nan 8.250 nan 0.000 0.442 184 P HA -0.210 nan 4.420 nan 0.000 0.216 184 P C 0.855 178.177 177.300 0.037 0.000 1.150 184 P CA 1.579 64.675 63.100 -0.006 0.000 0.837 184 P CB -0.031 31.668 31.700 -0.002 0.000 0.786 185 N N -0.078 118.644 118.700 0.038 0.000 2.396 185 N HA -0.120 4.618 4.740 -0.003 0.000 0.180 185 N C 0.914 176.527 175.510 0.172 0.000 1.028 185 N CA 1.422 54.534 53.050 0.102 0.000 0.893 185 N CB -0.905 37.625 38.487 0.073 0.000 0.967 185 N HN 0.209 nan 8.380 nan 0.000 0.440 186 N N -1.331 117.342 118.700 -0.045 0.000 2.143 186 N HA 0.064 4.802 4.740 -0.003 0.000 0.222 186 N C 0.580 175.694 175.510 -0.660 0.000 1.264 186 N CA 0.028 52.850 53.050 -0.380 0.000 0.897 186 N CB -0.322 37.941 38.487 -0.374 0.000 1.092 186 N HN -0.091 nan 8.380 nan 0.000 0.516 187 T N 0.707 115.061 114.554 -0.334 0.000 2.915 187 T HA -0.055 4.294 4.350 -0.003 0.000 0.269 187 T C 1.380 175.918 174.700 -0.270 0.000 1.071 187 T CA 1.200 63.120 62.100 -0.300 0.000 1.132 187 T CB -0.367 68.414 68.868 -0.144 0.000 0.878 187 T HN 0.538 nan 8.240 nan 0.000 0.479 188 W N 2.054 123.280 121.300 -0.124 0.000 2.331 188 W HA -0.234 4.425 4.660 -0.002 0.000 0.291 188 W C 1.450 177.911 176.519 -0.096 0.000 1.214 188 W CA 0.787 58.076 57.345 -0.093 0.000 1.228 188 W CB -1.047 28.369 29.460 -0.074 0.000 1.135 188 W HN 0.365 nan 8.180 nan 0.000 0.537 189 Q N 1.149 120.340 119.800 -1.015 0.000 2.061 189 Q HA -0.205 4.133 4.340 -0.003 0.000 0.204 189 Q C 2.654 178.457 176.000 -0.328 0.000 0.984 189 Q CA 3.019 58.296 55.803 -0.877 0.000 0.846 189 Q CB -0.624 27.429 28.738 -1.141 0.000 0.902 189 Q HN 0.414 nan 8.270 nan 0.000 0.421 190 V N -2.100 117.626 119.914 -0.313 0.000 2.591 190 V HA -0.105 4.013 4.120 -0.003 0.000 0.249 190 V C 1.977 178.042 176.094 -0.048 0.000 1.053 190 V CA 0.977 63.204 62.300 -0.121 0.000 1.068 190 V CB -0.636 31.131 31.823 -0.092 0.000 0.689 190 V HN 0.239 nan 8.190 nan 0.000 0.462 191 L N 0.252 121.451 121.223 -0.040 0.000 2.046 191 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 191 L C 2.934 179.830 176.870 0.043 0.000 1.077 191 L CA 2.288 57.136 54.840 0.014 0.000 0.747 191 L CB -0.791 41.289 42.059 0.036 0.000 0.896 191 L HN 0.352 nan 8.230 nan 0.000 0.432 192 E N 0.181 120.429 120.200 0.079 0.000 2.153 192 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 192 E C 2.192 178.828 176.600 0.060 0.000 0.988 192 E CA 1.085 57.543 56.400 0.096 0.000 0.811 192 E CB -0.109 29.697 29.700 0.177 0.000 0.746 192 E HN 0.505 nan 8.360 nan 0.000 0.466 193 A N 0.059 122.903 122.820 0.040 0.000 2.119 193 A HA 0.138 4.456 4.320 -0.003 0.000 0.216 193 A C 1.772 179.372 177.584 0.027 0.000 1.152 193 A CA 1.194 53.250 52.037 0.033 0.000 0.708 193 A CB 0.019 19.036 19.000 0.028 0.000 0.805 193 A HN 0.367 nan 8.150 nan 0.000 0.460 194 G N -2.772 106.042 108.800 0.024 0.000 2.227 194 G HA2 0.241 4.199 3.960 -0.003 0.000 0.168 194 G HA3 0.241 4.199 3.960 -0.003 0.000 0.168 194 G C 0.302 175.217 174.900 0.024 0.000 1.006 194 G CA 0.028 45.140 45.100 0.020 0.000 0.684 194 G HN 1.357 nan 8.290 nan 0.000 0.489 195 A N 0.520 123.354 122.820 0.025 0.000 2.407 195 A HA 0.618 4.936 4.320 -0.003 0.000 0.248 195 A C 0.966 178.576 177.584 0.043 0.000 1.082 195 A CA 0.836 52.893 52.037 0.035 0.000 0.785 195 A CB 0.277 19.287 19.000 0.017 0.000 1.020 195 A HN 1.127 nan 8.150 nan 0.000 0.489 196 N N -0.385 118.368 118.700 0.089 0.000 2.118 196 N HA 0.375 5.113 4.740 -0.003 0.000 0.226 196 N C -0.469 175.127 175.510 0.143 0.000 1.305 196 N CA 0.526 53.653 53.050 0.129 0.000 0.890 196 N CB 0.728 39.307 38.487 0.154 0.000 1.118 196 N HN 0.707 nan 8.380 nan 0.000 0.511 197 A N 0.976 123.820 122.820 0.040 0.000 2.357 197 A HA 0.671 4.989 4.320 -0.003 0.000 0.295 197 A C -1.303 176.169 177.584 -0.186 0.000 1.121 197 A CA -0.614 51.296 52.037 -0.213 0.000 0.742 197 A CB 0.887 19.709 19.000 -0.296 0.000 1.181 197 A HN 0.145 nan 8.150 nan 0.000 0.454 198 I N 3.404 123.830 120.570 -0.241 0.000 2.362 198 I HA 0.339 4.508 4.170 -0.003 0.000 0.289 198 I C -0.250 175.746 176.117 -0.202 0.000 0.994 198 I CA -0.729 60.464 61.300 -0.179 0.000 1.158 198 I CB 1.278 39.188 38.000 -0.149 0.000 1.315 198 I HN 0.278 nan 8.210 nan 0.000 0.451 199 V N 5.660 125.461 119.914 -0.189 0.000 2.407 199 V HA 0.747 4.865 4.120 -0.003 0.000 0.278 199 V C 0.466 176.490 176.094 -0.117 0.000 1.037 199 V CA -0.410 61.768 62.300 -0.203 0.000 0.900 199 V CB 1.319 32.907 31.823 -0.391 0.000 0.983 199 V HN 0.908 nan 8.190 nan 0.000 0.459 200 A N 3.491 126.262 122.820 -0.081 0.000 2.435 200 A HA 0.916 5.235 4.320 -0.003 0.000 0.304 200 A C 0.444 178.034 177.584 0.010 0.000 1.064 200 A CA 0.133 52.141 52.037 -0.048 0.000 0.727 200 A CB 1.984 20.933 19.000 -0.085 0.000 1.284 200 A HN 0.868 nan 8.150 nan 0.000 0.415 201 G N -0.028 108.804 108.800 0.053 0.000 2.487 201 G HA2 0.296 4.254 3.960 -0.003 0.000 0.212 201 G HA3 0.296 4.254 3.960 -0.003 0.000 0.212 201 G C 1.521 176.509 174.900 0.148 0.000 1.988 201 G CA 1.021 46.211 45.100 0.150 0.000 0.724 201 G HN 1.310 nan 8.290 nan 0.000 0.755 202 S N 1.298 117.067 115.700 0.114 0.000 2.400 202 S HA 0.033 4.501 4.470 -0.003 0.000 0.232 202 S C 2.474 177.108 174.600 0.057 0.000 1.025 202 S CA 1.632 59.896 58.200 0.106 0.000 0.993 202 S CB -0.480 62.770 63.200 0.083 0.000 0.808 202 S HN 0.751 nan 8.310 nan 0.000 0.478 203 A N 1.023 123.853 122.820 0.016 0.000 2.019 203 A HA 0.116 4.434 4.320 -0.003 0.000 0.219 203 A C 2.242 179.788 177.584 -0.064 0.000 1.164 203 A CA 1.516 53.543 52.037 -0.016 0.000 0.644 203 A CB -0.642 18.340 19.000 -0.030 0.000 0.805 203 A HN 0.459 nan 8.150 nan 0.000 0.449 204 V N -2.192 117.633 119.914 -0.149 0.000 2.403 204 V HA -0.008 4.110 4.120 -0.003 0.000 0.239 204 V C 2.014 177.841 176.094 -0.445 0.000 1.041 204 V CA 1.196 63.275 62.300 -0.368 0.000 1.051 204 V CB -0.919 30.519 31.823 -0.642 0.000 0.704 204 V HN 0.492 nan 8.190 nan 0.000 0.472 205 F N 1.225 121.035 119.950 -0.233 0.000 2.365 205 F HA -0.019 4.506 4.527 -0.003 0.000 0.300 205 F C 1.970 177.815 175.800 0.075 0.000 1.090 205 F CA 0.895 58.770 58.000 -0.207 0.000 1.408 205 F CB -0.430 38.475 39.000 -0.157 0.000 1.060 205 F HN 0.230 nan 8.300 nan 0.000 0.534 206 N N -0.013 118.804 118.700 0.194 0.000 2.280 206 N HA 0.173 4.912 4.740 -0.003 0.000 0.192 206 N C 0.533 176.131 175.510 0.146 0.000 1.109 206 N CA 0.307 53.457 53.050 0.167 0.000 0.855 206 N CB -0.039 38.515 38.487 0.112 0.000 0.974 206 N HN 0.056 nan 8.380 nan 0.000 0.482 207 A N 1.766 124.682 122.820 0.159 0.000 2.351 207 A HA 0.331 4.649 4.320 -0.003 0.000 0.257 207 A C -0.940 176.725 177.584 0.134 0.000 1.087 207 A CA -0.894 51.218 52.037 0.126 0.000 0.798 207 A CB 0.389 19.452 19.000 0.105 0.000 1.033 207 A HN 0.004 nan 8.150 nan 0.000 0.488 208 P HA -0.025 nan 4.420 nan 0.000 0.229 208 P C -0.168 177.117 177.300 -0.025 0.000 1.160 208 P CA 0.796 63.905 63.100 0.016 0.000 0.777 208 P CB 0.198 31.903 31.700 0.009 0.000 0.814 209 N N -0.658 118.050 118.700 0.014 0.000 2.558 209 N HA 0.057 4.795 4.740 -0.003 0.000 0.285 209 N C 0.295 175.862 175.510 0.094 0.000 1.112 209 N CA -0.369 52.675 53.050 -0.009 0.000 0.857 209 N CB 0.897 39.379 38.487 -0.008 0.000 1.376 209 N HN -0.308 nan 8.380 nan 0.000 0.526 210 Y N 1.988 122.248 120.300 -0.066 0.000 2.181 210 Y HA -0.059 4.489 4.550 -0.003 0.000 0.288 210 Y C 2.350 178.189 175.900 -0.101 0.000 1.146 210 Y CA 1.376 59.408 58.100 -0.113 0.000 1.164 210 Y CB -0.958 37.420 38.460 -0.137 0.000 0.982 210 Y HN 0.694 nan 8.280 nan 0.000 0.515 211 A N 0.170 123.043 122.820 0.088 0.000 1.902 211 A HA -0.211 4.108 4.320 -0.003 0.000 0.217 211 A C 2.193 179.780 177.584 0.005 0.000 1.181 211 A CA 1.811 53.864 52.037 0.026 0.000 0.623 211 A CB -0.665 18.343 19.000 0.014 0.000 0.818 211 A HN 0.503 nan 8.150 nan 0.000 0.443 212 E N -0.393 119.813 120.200 0.010 0.000 2.077 212 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 212 E C 2.350 178.945 176.600 -0.008 0.000 0.989 212 E CA 0.908 57.308 56.400 0.000 0.000 0.800 212 E CB -0.272 29.429 29.700 0.003 0.000 0.746 212 E HN 0.626 nan 8.360 nan 0.000 0.452 213 A N 1.279 124.096 122.820 -0.005 0.000 1.873 213 A HA -0.167 4.151 4.320 -0.003 0.000 0.215 213 A C 2.177 179.724 177.584 -0.062 0.000 1.186 213 A CA 1.048 53.066 52.037 -0.031 0.000 0.616 213 A CB -0.595 18.381 19.000 -0.039 0.000 0.823 213 A HN 0.126 nan 8.150 nan 0.000 0.442 214 I N -0.178 120.345 120.570 -0.078 0.000 2.163 214 I HA -0.309 3.859 4.170 -0.003 0.000 0.243 214 I C 2.953 179.028 176.117 -0.070 0.000 1.085 214 I CA 1.175 62.417 61.300 -0.097 0.000 1.347 214 I CB -0.300 37.638 38.000 -0.103 0.000 1.044 214 I HN 0.367 nan 8.210 nan 0.000 0.408 215 A N 0.696 123.488 122.820 -0.046 0.000 1.930 215 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 215 A C 2.418 179.983 177.584 -0.031 0.000 1.175 215 A CA 1.754 53.770 52.037 -0.035 0.000 0.627 215 A CB -1.313 17.673 19.000 -0.023 0.000 0.815 215 A HN 0.470 nan 8.150 nan 0.000 0.443 216 G N -0.668 108.115 108.800 -0.028 0.000 2.408 216 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.217 216 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.217 216 G C 1.473 176.360 174.900 -0.021 0.000 1.150 216 G CA 1.160 46.249 45.100 -0.018 0.000 0.776 216 G HN 0.299 nan 8.290 nan 0.000 0.542 217 V N 0.552 120.440 119.914 -0.043 0.000 2.307 217 V HA -0.119 3.999 4.120 -0.003 0.000 0.245 217 V C 2.765 178.828 176.094 -0.051 0.000 1.045 217 V CA 1.997 64.263 62.300 -0.056 0.000 1.024 217 V CB -0.459 31.312 31.823 -0.086 0.000 0.651 217 V HN 0.368 nan 8.190 nan 0.000 0.449 218 R N 0.525 120.991 120.500 -0.057 0.000 2.105 218 R HA -0.139 4.200 4.340 -0.003 0.000 0.239 218 R C 1.279 177.563 176.300 -0.026 0.000 1.135 218 R CA 1.731 57.799 56.100 -0.054 0.000 0.967 218 R CB -0.093 30.172 30.300 -0.058 0.000 0.861 218 R HN 0.525 nan 8.270 nan 0.000 0.442 219 N N 0.272 118.963 118.700 -0.015 0.000 2.238 219 N HA -0.012 4.726 4.740 -0.003 0.000 0.222 219 N C -0.537 174.983 175.510 0.017 0.000 1.133 219 N CA 0.030 53.079 53.050 -0.002 0.000 0.854 219 N CB 1.058 39.540 38.487 -0.008 0.000 1.041 219 N HN 0.004 nan 8.380 nan 0.000 0.510 220 S N 1.448 117.170 115.700 0.037 0.000 2.549 220 S HA 0.096 4.565 4.470 -0.003 0.000 0.286 220 S C -0.113 174.565 174.600 0.129 0.000 1.314 220 S CA 0.245 58.501 58.200 0.093 0.000 1.062 220 S CB 0.302 63.572 63.200 0.117 0.000 0.865 220 S HN 0.009 nan 8.310 nan 0.000 0.498 221 K N 3.031 123.474 120.400 0.072 0.000 2.426 221 K HA 0.304 4.622 4.320 -0.003 0.000 0.251 221 K C -0.451 175.907 176.600 -0.402 0.000 0.941 221 K CA -0.842 55.408 56.287 -0.062 0.000 0.808 221 K CB 1.604 34.048 32.500 -0.092 0.000 1.265 221 K HN 0.868 nan 8.250 nan 0.000 0.432 222 R N 0.966 120.986 120.500 -0.799 0.000 2.643 222 R HA 0.288 4.626 4.340 -0.003 0.000 0.270 222 R C -1.887 173.972 176.300 -0.735 0.000 1.061 222 R CA -0.806 54.360 56.100 -1.555 0.000 1.107 222 R CB -0.798 28.531 30.300 -1.619 0.000 0.999 222 R HN 0.220 nan 8.270 nan 0.000 0.460 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 62.927 63.100 -0.289 0.000 0.800 223 P CB 0.000 31.599 31.700 -0.169 0.000 0.726