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 3ku1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISKRLELVA SFVSQGAILL DVGSDHAYLP IELVERGQIK SAIAGEVVEG DATA SEQUENCE PYQSAVKNVE AHGLKEKIQV RLANGLAAFE ETDQVSVITI AGMGGRLIAR DATA SEQUENCE ILEEGLGKLA NVERLILQPN NREDDLRIWL QDHGFQIVAE SILEEAGKFY DATA SEQUENCE EILVVEAGQM KLSASDVRFG PFLSKEVSPV FVQKWQKEAE KLEFALXXXX DATA SEQUENCE XXXXEERQVL VDKIQAIKEV LH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.074 176.300 -0.377 0.000 1.140 1 M CA 0.000 55.116 55.300 -0.306 0.000 0.988 1 M CB 0.000 32.455 32.600 -0.242 0.000 1.302 2 I N 3.196 123.642 120.570 -0.207 0.000 2.378 2 I HA 0.357 4.527 4.170 -0.001 0.000 0.291 2 I C 0.390 176.448 176.117 -0.099 0.000 0.992 2 I CA -0.105 61.108 61.300 -0.146 0.000 1.154 2 I CB 1.910 39.856 38.000 -0.090 0.000 1.315 2 I HN 0.374 nan 8.210 nan 0.000 0.448 3 S N 6.312 121.968 115.700 -0.074 0.000 2.580 3 S HA 0.178 4.647 4.470 -0.001 0.000 0.266 3 S C 1.145 175.707 174.600 -0.063 0.000 1.354 3 S CA -0.495 57.666 58.200 -0.065 0.000 1.008 3 S CB 1.093 64.251 63.200 -0.069 0.000 0.898 3 S HN 0.544 nan 8.310 nan 0.000 0.555 4 K N 0.686 121.052 120.400 -0.056 0.000 2.032 4 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 4 K C 2.441 179.010 176.600 -0.052 0.000 1.048 4 K CA 1.338 57.598 56.287 -0.045 0.000 0.927 4 K CB -0.265 32.218 32.500 -0.027 0.000 0.712 4 K HN 0.569 nan 8.250 nan 0.000 0.441 5 R N 1.293 121.741 120.500 -0.087 0.000 2.122 5 R HA -0.174 4.166 4.340 -0.001 0.000 0.236 5 R C 2.319 178.565 176.300 -0.090 0.000 1.129 5 R CA 1.703 57.722 56.100 -0.134 0.000 0.925 5 R CB -0.451 29.647 30.300 -0.337 0.000 0.850 5 R HN 0.167 nan 8.270 nan 0.000 0.431 6 L N 0.462 121.634 121.223 -0.085 0.000 2.131 6 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 6 L C 2.555 179.405 176.870 -0.034 0.000 1.092 6 L CA 1.075 55.887 54.840 -0.046 0.000 0.759 6 L CB -0.504 41.546 42.059 -0.015 0.000 0.903 6 L HN 0.356 nan 8.230 nan 0.000 0.435 7 E N 0.966 121.139 120.200 -0.046 0.000 2.021 7 E HA -0.279 4.071 4.350 -0.001 0.000 0.200 7 E C 2.011 178.573 176.600 -0.063 0.000 1.015 7 E CA 1.562 57.931 56.400 -0.053 0.000 0.824 7 E CB -0.600 29.067 29.700 -0.056 0.000 0.762 7 E HN 0.170 nan 8.360 nan 0.000 0.454 8 L N 0.019 121.210 121.223 -0.054 0.000 2.137 8 L HA -0.158 4.182 4.340 -0.001 0.000 0.213 8 L C 2.376 179.245 176.870 -0.002 0.000 1.085 8 L CA 1.407 56.212 54.840 -0.058 0.000 0.760 8 L CB -0.683 41.383 42.059 0.011 0.000 0.893 8 L HN 0.138 nan 8.230 nan 0.000 0.434 9 V N -0.632 119.311 119.914 0.048 0.000 2.323 9 V HA -0.216 3.903 4.120 -0.001 0.000 0.244 9 V C 2.726 178.873 176.094 0.089 0.000 1.041 9 V CA 1.375 63.749 62.300 0.122 0.000 1.025 9 V CB -1.159 30.699 31.823 0.057 0.000 0.656 9 V HN 0.567 nan 8.190 nan 0.000 0.451 10 A N 0.899 123.725 122.820 0.010 0.000 1.997 10 A HA -0.266 4.053 4.320 -0.001 0.000 0.221 10 A C 2.435 179.981 177.584 -0.063 0.000 1.172 10 A CA 2.392 54.418 52.037 -0.018 0.000 0.645 10 A CB -0.775 18.204 19.000 -0.035 0.000 0.813 10 A HN 0.732 nan 8.150 nan 0.000 0.454 11 S N -2.138 113.456 115.700 -0.176 0.000 2.555 11 S HA 0.071 4.540 4.470 -0.001 0.000 0.230 11 S C 1.134 175.491 174.600 -0.405 0.000 0.978 11 S CA 0.916 58.917 58.200 -0.332 0.000 0.934 11 S CB -0.504 62.405 63.200 -0.485 0.000 0.766 11 S HN 0.394 nan 8.310 nan 0.000 0.533 12 F N 1.000 120.930 119.950 -0.033 0.000 2.727 12 F HA 0.400 4.926 4.527 -0.001 0.000 0.302 12 F C 0.609 176.388 175.800 -0.035 0.000 1.107 12 F CA -0.817 57.161 58.000 -0.037 0.000 1.277 12 F CB 0.029 39.004 39.000 -0.042 0.000 1.079 12 F HN -0.066 nan 8.300 nan 0.000 0.594 13 V N 1.743 121.732 119.914 0.126 0.000 2.459 13 V HA -0.083 4.036 4.120 -0.001 0.000 0.255 13 V C 0.848 176.963 176.094 0.034 0.000 1.015 13 V CA -0.172 62.162 62.300 0.056 0.000 1.163 13 V CB -1.459 30.377 31.823 0.021 0.000 1.109 13 V HN 0.158 nan 8.190 nan 0.000 0.473 14 S N 3.645 119.370 115.700 0.041 0.000 2.599 14 S HA -0.044 4.426 4.470 -0.001 0.000 0.303 14 S C 0.524 175.131 174.600 0.012 0.000 1.267 14 S CA -0.045 58.172 58.200 0.027 0.000 1.055 14 S CB 0.091 63.309 63.200 0.028 0.000 0.790 14 S HN 0.831 nan 8.310 nan 0.000 0.500 15 Q N 1.519 121.324 119.800 0.007 0.000 2.320 15 Q HA 0.297 4.637 4.340 -0.001 0.000 0.311 15 Q C 1.201 177.203 176.000 0.004 0.000 1.083 15 Q CA 1.697 57.501 55.803 0.002 0.000 1.001 15 Q CB -0.241 28.498 28.738 0.001 0.000 1.074 15 Q HN 0.908 nan 8.270 nan 0.000 0.379 16 G N 2.619 111.420 108.800 0.001 0.000 3.597 16 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.202 16 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.202 16 G C 0.060 174.960 174.900 -0.001 0.000 1.702 16 G CA -0.208 44.894 45.100 0.002 0.000 1.354 16 G HN 1.584 nan 8.290 nan 0.000 0.609 17 A N 0.477 123.297 122.820 -0.002 0.000 2.142 17 A HA 0.103 4.422 4.320 -0.001 0.000 0.324 17 A C 0.516 178.091 177.584 -0.014 0.000 0.809 17 A CA 1.389 53.420 52.037 -0.009 0.000 1.411 17 A CB -0.602 18.389 19.000 -0.014 0.000 0.644 17 A HN 1.499 nan 8.150 nan 0.000 0.258 18 I N 2.985 123.546 120.570 -0.015 0.000 2.517 18 I HA 0.235 4.405 4.170 -0.001 0.000 0.285 18 I C 0.429 176.516 176.117 -0.051 0.000 1.106 18 I CA 0.311 61.597 61.300 -0.023 0.000 1.402 18 I CB 0.621 38.615 38.000 -0.011 0.000 1.399 18 I HN 0.672 nan 8.210 nan 0.000 0.535 19 L N 8.050 129.239 121.223 -0.056 0.000 2.375 19 L HA 0.734 5.074 4.340 -0.001 0.000 0.268 19 L C -0.975 175.827 176.870 -0.113 0.000 1.058 19 L CA -0.497 54.295 54.840 -0.080 0.000 0.803 19 L CB 1.499 43.525 42.059 -0.055 0.000 1.212 19 L HN 0.545 nan 8.230 nan 0.000 0.451 20 L N 2.624 123.751 121.223 -0.159 0.000 2.362 20 L HA 0.606 4.945 4.340 -0.001 0.000 0.271 20 L C -1.541 175.257 176.870 -0.119 0.000 1.002 20 L CA -0.066 54.673 54.840 -0.169 0.000 0.818 20 L CB 1.853 43.718 42.059 -0.324 0.000 1.298 20 L HN 0.697 nan 8.230 nan 0.000 0.420 21 D N 3.147 123.498 120.400 -0.082 0.000 2.404 21 D HA 0.307 4.947 4.640 -0.001 0.000 0.267 21 D C -0.996 175.271 176.300 -0.054 0.000 1.194 21 D CA -0.127 53.832 54.000 -0.068 0.000 0.910 21 D CB 1.085 41.849 40.800 -0.060 0.000 1.090 21 D HN 0.337 nan 8.370 nan 0.000 0.511 22 V N 2.265 122.147 119.914 -0.054 0.000 2.557 22 V HA 0.342 4.461 4.120 -0.001 0.000 0.301 22 V C 1.599 177.665 176.094 -0.045 0.000 1.026 22 V CA 0.466 62.744 62.300 -0.036 0.000 1.137 22 V CB 0.534 32.336 31.823 -0.035 0.000 0.917 22 V HN 0.836 nan 8.190 nan 0.000 0.484 23 G N 3.712 112.489 108.800 -0.040 0.000 2.333 23 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.296 23 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.296 23 G C 0.306 175.154 174.900 -0.086 0.000 1.059 23 G CA 0.292 45.358 45.100 -0.056 0.000 1.050 23 G HN 0.988 nan 8.290 nan 0.000 0.508 24 S N 0.376 116.020 115.700 -0.092 0.000 4.139 24 S HA 0.273 4.742 4.470 -0.001 0.000 0.215 24 S C 0.897 175.379 174.600 -0.198 0.000 1.390 24 S CA 0.078 58.208 58.200 -0.117 0.000 0.885 24 S CB -0.097 63.047 63.200 -0.093 0.000 1.560 24 S HN 0.598 nan 8.310 nan 0.000 0.449 25 D N 3.825 124.083 120.400 -0.236 0.000 6.826 25 D HA -0.214 4.425 4.640 -0.001 0.000 0.196 25 D C 0.790 176.713 176.300 -0.629 0.000 1.416 25 D CA 1.003 54.762 54.000 -0.401 0.000 0.858 25 D CB -0.447 40.210 40.800 -0.239 0.000 1.523 25 D HN 0.707 nan 8.370 nan 0.000 0.885 26 H N 1.745 120.509 119.070 -0.510 0.000 3.056 26 H HA -0.319 4.236 4.556 -0.001 0.000 0.281 26 H C 1.424 176.434 175.328 -0.529 0.000 1.097 26 H CA 1.614 57.272 56.048 -0.649 0.000 1.182 26 H CB -1.746 27.341 29.762 -1.124 0.000 1.312 26 H HN 0.764 nan 8.280 nan 0.000 0.338 27 A N -1.930 120.723 122.820 -0.279 0.000 3.396 27 A HA -0.355 3.965 4.320 -0.001 0.000 0.267 27 A C 1.380 178.929 177.584 -0.057 0.000 1.139 27 A CA 1.590 53.539 52.037 -0.147 0.000 1.115 27 A CB -2.384 16.544 19.000 -0.121 0.000 1.133 27 A HN 0.403 nan 8.150 nan 0.000 0.920 28 Y N -0.989 119.279 120.300 -0.054 0.000 2.081 28 Y HA -0.125 4.425 4.550 -0.001 0.000 0.280 28 Y C 2.370 178.217 175.900 -0.089 0.000 1.163 28 Y CA 1.807 59.858 58.100 -0.081 0.000 1.135 28 Y CB -1.082 37.357 38.460 -0.034 0.000 0.970 28 Y HN 0.583 nan 8.280 nan 0.000 0.498 29 L N 0.805 122.101 121.223 0.122 0.000 1.970 29 L HA -0.118 4.221 4.340 -0.001 0.000 0.212 29 L C -0.567 176.303 176.870 0.000 0.000 1.071 29 L CA 2.032 56.896 54.840 0.040 0.000 0.751 29 L CB -1.697 40.372 42.059 0.016 0.000 0.889 29 L HN 0.042 nan 8.230 nan 0.000 0.432 30 P HA -0.141 nan 4.420 nan 0.000 0.220 30 P C 2.037 179.316 177.300 -0.035 0.000 1.148 30 P CA 1.563 64.646 63.100 -0.029 0.000 0.803 30 P CB -0.059 31.619 31.700 -0.037 0.000 0.782 31 I N 0.274 120.813 120.570 -0.051 0.000 2.090 31 I HA -0.274 3.895 4.170 -0.001 0.000 0.236 31 I C 2.690 178.770 176.117 -0.062 0.000 1.064 31 I CA 1.773 63.016 61.300 -0.094 0.000 1.324 31 I CB -0.671 37.185 38.000 -0.239 0.000 1.044 31 I HN -0.033 nan 8.210 nan 0.000 0.399 32 E N 1.296 121.467 120.200 -0.048 0.000 2.108 32 E HA -0.268 4.081 4.350 -0.001 0.000 0.203 32 E C 2.042 178.630 176.600 -0.022 0.000 1.022 32 E CA 1.899 58.281 56.400 -0.030 0.000 0.823 32 E CB -0.491 29.192 29.700 -0.027 0.000 0.744 32 E HN 0.438 nan 8.360 nan 0.000 0.456 33 L N -0.761 120.450 121.223 -0.021 0.000 2.056 33 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 33 L C 2.548 179.409 176.870 -0.014 0.000 1.078 33 L CA 0.964 55.793 54.840 -0.018 0.000 0.749 33 L CB -0.437 41.611 42.059 -0.018 0.000 0.901 33 L HN 0.099 nan 8.230 nan 0.000 0.433 34 V N -0.113 119.792 119.914 -0.014 0.000 2.261 34 V HA -0.316 3.804 4.120 -0.001 0.000 0.246 34 V C 2.394 178.488 176.094 0.000 0.000 1.047 34 V CA 1.947 64.242 62.300 -0.007 0.000 1.015 34 V CB -0.393 31.426 31.823 -0.007 0.000 0.642 34 V HN 0.448 nan 8.190 nan 0.000 0.446 35 E N -0.031 120.172 120.200 0.005 0.000 2.187 35 E HA -0.278 4.072 4.350 -0.001 0.000 0.199 35 E C 2.016 178.620 176.600 0.006 0.000 1.004 35 E CA 1.623 58.033 56.400 0.016 0.000 0.813 35 E CB -0.130 29.590 29.700 0.034 0.000 0.736 35 E HN 0.697 nan 8.360 nan 0.000 0.468 36 R N -0.673 119.826 120.500 -0.003 0.000 2.388 36 R HA 0.229 4.568 4.340 -0.001 0.000 0.247 36 R C 1.015 177.310 176.300 -0.008 0.000 0.931 36 R CA 0.491 56.587 56.100 -0.007 0.000 1.082 36 R CB -0.018 30.274 30.300 -0.014 0.000 1.135 36 R HN 0.037 nan 8.270 nan 0.000 0.525 37 G N 1.765 110.562 108.800 -0.004 0.000 2.341 37 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.292 37 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.292 37 G C 0.475 175.371 174.900 -0.006 0.000 1.021 37 G CA 0.868 45.965 45.100 -0.004 0.000 0.905 37 G HN 0.599 nan 8.290 nan 0.000 0.508 38 Q N -0.750 119.045 119.800 -0.009 0.000 2.402 38 Q HA 0.400 4.740 4.340 -0.001 0.000 0.206 38 Q C 1.330 177.325 176.000 -0.008 0.000 0.919 38 Q CA 0.744 56.541 55.803 -0.011 0.000 0.923 38 Q CB 0.203 28.932 28.738 -0.015 0.000 1.048 38 Q HN 1.002 nan 8.270 nan 0.000 0.515 39 I N -2.707 117.858 120.570 -0.008 0.000 2.686 39 I HA 0.383 4.553 4.170 -0.001 0.000 0.295 39 I C -0.082 176.032 176.117 -0.005 0.000 1.114 39 I CA -0.917 60.379 61.300 -0.007 0.000 1.038 39 I CB 1.791 39.784 38.000 -0.012 0.000 1.238 39 I HN -0.281 nan 8.210 nan 0.000 0.420 40 K N 3.321 123.720 120.400 -0.002 0.000 2.001 40 K HA -0.071 4.248 4.320 -0.001 0.000 0.214 40 K C 0.821 177.421 176.600 -0.000 0.000 1.050 40 K CA 1.977 58.264 56.287 0.001 0.000 0.934 40 K CB -0.520 31.982 32.500 0.003 0.000 0.718 40 K HN 0.937 nan 8.250 nan 0.000 0.443 41 S N -2.668 113.030 115.700 -0.004 0.000 2.703 41 S HA 0.785 5.255 4.470 -0.001 0.000 0.273 41 S C -1.546 173.046 174.600 -0.013 0.000 1.178 41 S CA -0.487 57.711 58.200 -0.004 0.000 0.838 41 S CB 1.708 64.909 63.200 0.003 0.000 1.178 41 S HN 0.315 nan 8.310 nan 0.000 0.494 42 A N -0.219 122.593 122.820 -0.013 0.000 2.605 42 A HA 0.763 5.083 4.320 -0.001 0.000 0.294 42 A C -2.033 175.540 177.584 -0.017 0.000 1.062 42 A CA -0.648 51.375 52.037 -0.024 0.000 0.682 42 A CB 0.843 19.825 19.000 -0.029 0.000 1.278 42 A HN 0.836 nan 8.150 nan 0.000 0.410 43 I N 1.176 121.731 120.570 -0.024 0.000 2.436 43 I HA 0.599 4.768 4.170 -0.001 0.000 0.289 43 I C 0.542 176.648 176.117 -0.017 0.000 1.010 43 I CA -0.197 61.099 61.300 -0.006 0.000 1.098 43 I CB 1.997 40.007 38.000 0.017 0.000 1.266 43 I HN 0.807 nan 8.210 nan 0.000 0.434 44 A N 4.618 127.432 122.820 -0.010 0.000 2.309 44 A HA 0.692 5.012 4.320 -0.001 0.000 0.290 44 A C 0.517 178.109 177.584 0.013 0.000 1.206 44 A CA -0.382 51.644 52.037 -0.019 0.000 0.850 44 A CB 0.047 19.022 19.000 -0.042 0.000 1.118 44 A HN 0.851 nan 8.150 nan 0.000 0.523 45 G N 2.290 111.094 108.800 0.007 0.000 2.351 45 G HA2 0.501 4.461 3.960 -0.001 0.000 0.287 45 G HA3 0.501 4.461 3.960 -0.001 0.000 0.287 45 G C -0.425 174.495 174.900 0.033 0.000 1.159 45 G CA -0.162 44.957 45.100 0.031 0.000 0.929 45 G HN 0.634 nan 8.290 nan 0.000 0.435 46 E N 2.426 122.674 120.200 0.080 0.000 2.224 46 E HA 0.296 4.645 4.350 -0.001 0.000 0.265 46 E C 0.195 176.850 176.600 0.092 0.000 0.878 46 E CA -0.677 55.792 56.400 0.114 0.000 0.759 46 E CB 2.425 32.271 29.700 0.243 0.000 1.164 46 E HN 0.204 nan 8.360 nan 0.000 0.414 47 V N 2.618 122.562 119.914 0.050 0.000 2.597 47 V HA 0.065 4.184 4.120 -0.001 0.000 0.220 47 V C 1.263 177.352 176.094 -0.007 0.000 1.134 47 V CA 0.379 62.684 62.300 0.009 0.000 1.159 47 V CB 0.348 32.169 31.823 -0.004 0.000 0.788 47 V HN 0.453 nan 8.190 nan 0.000 0.502 48 V N -0.195 119.722 119.914 0.005 0.000 3.851 48 V HA 0.021 4.140 4.120 -0.001 0.000 0.268 48 V C 1.824 177.928 176.094 0.018 0.000 0.933 48 V CA 1.125 63.423 62.300 -0.004 0.000 0.934 48 V CB 1.069 32.892 31.823 -0.001 0.000 1.231 48 V HN 0.793 nan 8.190 nan 0.000 0.412 49 E N 0.221 120.433 120.200 0.020 0.000 2.033 49 E HA 0.119 4.469 4.350 -0.001 0.000 0.189 49 E C 1.469 178.131 176.600 0.102 0.000 0.979 49 E CA 1.507 57.935 56.400 0.046 0.000 0.802 49 E CB -1.118 28.595 29.700 0.021 0.000 0.763 49 E HN 0.827 nan 8.360 nan 0.000 0.449 50 G N 1.165 110.004 108.800 0.066 0.000 2.304 50 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.192 50 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.192 50 G C -1.164 173.782 174.900 0.076 0.000 1.314 50 G CA 1.007 46.144 45.100 0.060 0.000 0.966 50 G HN 0.344 nan 8.290 nan 0.000 0.550 51 P HA -0.046 nan 4.420 nan 0.000 0.261 51 P C 0.606 177.918 177.300 0.020 0.000 1.288 51 P CA 0.347 63.458 63.100 0.018 0.000 0.751 51 P CB -0.261 31.373 31.700 -0.109 0.000 1.103 52 Y N 1.192 121.480 120.300 -0.019 0.000 2.145 52 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 52 Y C 2.222 178.121 175.900 -0.002 0.000 1.145 52 Y CA 1.697 59.788 58.100 -0.015 0.000 1.148 52 Y CB -0.509 37.945 38.460 -0.011 0.000 0.981 52 Y HN -0.047 nan 8.280 nan 0.000 0.507 53 Q N 0.001 119.790 119.800 -0.018 0.000 1.956 53 Q HA -0.275 4.064 4.340 -0.001 0.000 0.208 53 Q C 2.504 178.426 176.000 -0.131 0.000 0.998 53 Q CA 1.767 57.530 55.803 -0.066 0.000 0.855 53 Q CB -1.417 27.338 28.738 0.028 0.000 0.928 53 Q HN 0.509 nan 8.270 nan 0.000 0.418 54 S N 0.560 116.233 115.700 -0.044 0.000 2.427 54 S HA -0.349 4.120 4.470 -0.001 0.000 0.261 54 S C 1.910 176.457 174.600 -0.089 0.000 1.091 54 S CA 2.682 60.873 58.200 -0.016 0.000 1.251 54 S CB -0.659 62.663 63.200 0.204 0.000 1.160 54 S HN 0.520 nan 8.310 nan 0.000 0.436 55 A N 1.355 124.085 122.820 -0.149 0.000 1.891 55 A HA -0.236 4.083 4.320 -0.001 0.000 0.221 55 A C 2.498 179.968 177.584 -0.190 0.000 1.394 55 A CA 3.833 55.752 52.037 -0.197 0.000 0.730 55 A CB -1.864 16.977 19.000 -0.266 0.000 0.845 55 A HN 1.346 nan 8.150 nan 0.000 0.471 56 V N -1.437 118.306 119.914 -0.286 0.000 2.453 56 V HA -0.322 3.797 4.120 -0.001 0.000 0.252 56 V C 2.304 178.337 176.094 -0.102 0.000 1.068 56 V CA 2.601 64.787 62.300 -0.191 0.000 1.070 56 V CB -1.132 30.553 31.823 -0.230 0.000 0.664 56 V HN 0.588 nan 8.190 nan 0.000 0.461 57 K N 1.450 121.791 120.400 -0.099 0.000 1.977 57 K HA -0.278 4.041 4.320 -0.001 0.000 0.218 57 K C 2.066 178.669 176.600 0.005 0.000 1.051 57 K CA 2.670 58.932 56.287 -0.041 0.000 0.953 57 K CB -0.644 31.831 32.500 -0.041 0.000 0.727 57 K HN 0.694 nan 8.250 nan 0.000 0.445 58 N N -0.019 118.691 118.700 0.017 0.000 2.149 58 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 58 N C 1.860 177.426 175.510 0.093 0.000 1.019 58 N CA 1.090 54.200 53.050 0.100 0.000 0.857 58 N CB -0.036 38.493 38.487 0.070 0.000 0.997 58 N HN -0.025 nan 8.380 nan 0.000 0.426 59 V N 1.368 121.283 119.914 0.001 0.000 2.317 59 V HA -0.279 3.841 4.120 -0.001 0.000 0.251 59 V C 1.981 178.104 176.094 0.048 0.000 1.065 59 V CA 1.814 64.112 62.300 -0.003 0.000 1.049 59 V CB -0.448 31.355 31.823 -0.032 0.000 0.651 59 V HN 0.328 nan 8.190 nan 0.000 0.450 60 E N -0.324 119.900 120.200 0.041 0.000 2.042 60 E HA 0.007 4.357 4.350 -0.001 0.000 0.189 60 E C 2.305 178.944 176.600 0.065 0.000 0.974 60 E CA 0.929 57.354 56.400 0.041 0.000 0.806 60 E CB -0.444 29.266 29.700 0.017 0.000 0.769 60 E HN 0.521 nan 8.360 nan 0.000 0.451 61 A N 0.748 123.617 122.820 0.082 0.000 2.104 61 A HA -0.244 4.075 4.320 -0.001 0.000 0.223 61 A C 1.188 178.789 177.584 0.029 0.000 1.164 61 A CA 1.920 53.996 52.037 0.066 0.000 0.659 61 A CB -0.718 18.337 19.000 0.093 0.000 0.808 61 A HN 0.286 nan 8.150 nan 0.000 0.465 62 H N -1.770 117.300 119.070 -0.001 0.000 2.594 62 H HA 0.404 4.960 4.556 -0.001 0.000 0.279 62 H C 1.297 176.623 175.328 -0.002 0.000 1.042 62 H CA 0.003 56.051 56.048 0.000 0.000 1.177 62 H CB 0.023 29.789 29.762 0.007 0.000 1.524 62 H HN 0.564 nan 8.280 nan 0.000 0.537 63 G N 1.355 110.209 108.800 0.090 0.000 2.359 63 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.298 63 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.298 63 G C 0.300 175.230 174.900 0.049 0.000 1.030 63 G CA 0.394 45.523 45.100 0.049 0.000 1.149 63 G HN 0.490 nan 8.290 nan 0.000 0.512 64 L N -0.744 120.509 121.223 0.049 0.000 3.122 64 L HA 0.227 4.567 4.340 -0.001 0.000 0.274 64 L C 2.321 179.201 176.870 0.017 0.000 1.222 64 L CA -0.339 54.520 54.840 0.033 0.000 1.028 64 L CB 0.063 42.141 42.059 0.033 0.000 1.386 64 L HN 0.253 nan 8.230 nan 0.000 0.578 65 K N 1.447 121.857 120.400 0.017 0.000 2.127 65 K HA -0.233 4.087 4.320 -0.001 0.000 0.212 65 K C 1.033 177.640 176.600 0.012 0.000 1.050 65 K CA 2.158 58.453 56.287 0.012 0.000 0.929 65 K CB -0.040 32.468 32.500 0.013 0.000 0.715 65 K HN 0.525 nan 8.250 nan 0.000 0.457 66 E N 0.276 120.484 120.200 0.013 0.000 2.411 66 E HA 0.073 4.423 4.350 -0.001 0.000 0.204 66 E C 0.478 177.085 176.600 0.011 0.000 1.059 66 E CA -0.097 56.311 56.400 0.013 0.000 1.112 66 E CB 0.442 30.149 29.700 0.013 0.000 1.168 66 E HN 0.155 nan 8.360 nan 0.000 0.445 67 K N 0.246 120.652 120.400 0.010 0.000 2.770 67 K HA 0.272 4.592 4.320 -0.001 0.000 0.195 67 K C 0.424 177.025 176.600 0.002 0.000 1.515 67 K CA -0.029 56.262 56.287 0.007 0.000 1.199 67 K CB 0.936 33.440 32.500 0.006 0.000 1.681 67 K HN 0.087 nan 8.250 nan 0.000 0.586 68 I N 4.611 125.181 120.570 -0.001 0.000 2.330 68 I HA 0.113 4.282 4.170 -0.001 0.000 0.286 68 I C -0.533 175.583 176.117 -0.003 0.000 1.025 68 I CA -0.577 60.719 61.300 -0.008 0.000 1.197 68 I CB 1.382 39.370 38.000 -0.020 0.000 1.358 68 I HN 0.081 nan 8.210 nan 0.000 0.467 69 Q N 5.727 125.530 119.800 0.005 0.000 2.274 69 Q HA 0.540 4.880 4.340 -0.001 0.000 0.256 69 Q C -0.582 175.428 176.000 0.016 0.000 0.927 69 Q CA -0.819 54.992 55.803 0.015 0.000 0.939 69 Q CB 2.088 30.843 28.738 0.028 0.000 1.201 69 Q HN 0.331 nan 8.270 nan 0.000 0.426 70 V N 3.163 123.086 119.914 0.014 0.000 2.963 70 V HA 0.139 4.258 4.120 -0.001 0.000 0.306 70 V C 0.307 176.456 176.094 0.092 0.000 1.077 70 V CA 0.113 62.436 62.300 0.039 0.000 1.124 70 V CB 0.789 32.610 31.823 -0.003 0.000 0.987 70 V HN 0.748 nan 8.190 nan 0.000 0.487 71 R N 3.027 123.597 120.500 0.117 0.000 2.686 71 R HA 0.578 4.917 4.340 -0.001 0.000 0.286 71 R C -1.194 175.197 176.300 0.151 0.000 0.969 71 R CA -0.860 55.312 56.100 0.120 0.000 0.898 71 R CB 2.073 32.426 30.300 0.088 0.000 1.183 71 R HN 0.571 nan 8.270 nan 0.000 0.456 72 L N 2.482 123.759 121.223 0.089 0.000 2.257 72 L HA 0.703 5.043 4.340 -0.001 0.000 0.290 72 L C -0.851 176.006 176.870 -0.022 0.000 1.044 72 L CA 0.055 54.888 54.840 -0.012 0.000 0.810 72 L CB 0.974 42.859 42.059 -0.290 0.000 1.193 72 L HN 0.899 nan 8.230 nan 0.000 0.425 73 A N 4.009 126.828 122.820 -0.000 0.000 2.564 73 A HA 0.454 4.773 4.320 -0.001 0.000 0.291 73 A C -1.671 175.915 177.584 0.003 0.000 1.102 73 A CA -0.804 51.234 52.037 0.002 0.000 0.660 73 A CB 1.434 20.450 19.000 0.026 0.000 1.283 73 A HN 0.651 nan 8.150 nan 0.000 0.430 74 N N -0.596 118.105 118.700 0.001 0.000 2.417 74 N HA 0.497 5.237 4.740 -0.001 0.000 0.274 74 N C 0.796 176.309 175.510 0.006 0.000 0.987 74 N CA 0.981 54.029 53.050 -0.003 0.000 0.912 74 N CB 1.364 39.844 38.487 -0.012 0.000 1.177 74 N HN 1.621 nan 8.380 nan 0.000 0.490 75 G N 2.349 111.151 108.800 0.003 0.000 2.685 75 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.329 75 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.329 75 G C 0.590 175.520 174.900 0.051 0.000 1.271 75 G CA 0.568 45.673 45.100 0.009 0.000 1.003 75 G HN 0.544 nan 8.290 nan 0.000 0.549 76 L N 2.000 123.268 121.223 0.074 0.000 2.627 76 L HA 0.353 4.692 4.340 -0.001 0.000 0.232 76 L C 2.983 179.915 176.870 0.105 0.000 1.150 76 L CA 0.771 55.714 54.840 0.172 0.000 0.917 76 L CB -0.855 41.330 42.059 0.210 0.000 1.104 76 L HN 0.682 nan 8.230 nan 0.000 0.445 77 A N 1.409 124.258 122.820 0.048 0.000 1.834 77 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 77 A C 2.595 180.206 177.584 0.045 0.000 1.203 77 A CA 2.072 54.117 52.037 0.013 0.000 0.621 77 A CB -0.785 18.218 19.000 0.005 0.000 0.841 77 A HN 0.423 nan 8.150 nan 0.000 0.446 78 A N -1.264 121.604 122.820 0.080 0.000 2.047 78 A HA -0.186 4.133 4.320 -0.001 0.000 0.241 78 A C 0.873 178.592 177.584 0.224 0.000 1.959 78 A CA 2.374 54.488 52.037 0.127 0.000 0.746 78 A CB -1.312 17.760 19.000 0.120 0.000 0.828 78 A HN 1.645 nan 8.150 nan 0.000 0.573 79 F N -3.547 116.407 119.950 0.007 0.000 2.643 79 F HA 0.839 5.366 4.527 -0.001 0.000 0.314 79 F C -0.576 175.231 175.800 0.013 0.000 1.096 79 F CA -1.236 56.770 58.000 0.010 0.000 0.953 79 F CB 1.196 40.202 39.000 0.011 0.000 1.345 79 F HN -0.051 nan 8.300 nan 0.000 0.468 80 E N 0.678 120.718 120.200 -0.266 0.000 2.404 80 E HA 0.180 4.530 4.350 -0.001 0.000 0.264 80 E C -0.187 176.276 176.600 -0.228 0.000 0.946 80 E CA -0.582 55.597 56.400 -0.367 0.000 0.806 80 E CB 1.561 31.184 29.700 -0.128 0.000 1.334 80 E HN 0.826 nan 8.360 nan 0.000 0.429 81 E N 0.019 120.133 120.200 -0.143 0.000 2.358 81 E HA -0.076 4.274 4.350 -0.001 0.000 0.195 81 E C 1.546 178.196 176.600 0.084 0.000 1.010 81 E CA 1.197 57.598 56.400 0.001 0.000 0.856 81 E CB 0.050 29.741 29.700 -0.014 0.000 0.795 81 E HN 0.429 nan 8.360 nan 0.000 0.504 82 T N 0.067 114.656 114.554 0.057 0.000 2.851 82 T HA -0.097 4.252 4.350 -0.001 0.000 0.262 82 T C 0.705 175.458 174.700 0.088 0.000 1.043 82 T CA 1.259 63.396 62.100 0.061 0.000 1.140 82 T CB -0.326 68.563 68.868 0.035 0.000 0.872 82 T HN 0.219 nan 8.240 nan 0.000 0.446 83 D N 1.492 121.968 120.400 0.126 0.000 2.393 83 D HA -0.105 4.534 4.640 -0.001 0.000 0.220 83 D C 1.057 177.423 176.300 0.110 0.000 0.974 83 D CA 0.481 54.557 54.000 0.128 0.000 0.931 83 D CB -0.237 40.675 40.800 0.187 0.000 0.889 83 D HN 0.373 nan 8.370 nan 0.000 0.512 84 Q N -1.382 118.493 119.800 0.124 0.000 2.460 84 Q HA -0.170 4.169 4.340 -0.001 0.000 0.248 84 Q C -0.384 175.652 176.000 0.060 0.000 0.847 84 Q CA 0.236 56.091 55.803 0.087 0.000 1.214 84 Q CB -2.146 26.626 28.738 0.057 0.000 1.523 84 Q HN 0.275 nan 8.270 nan 0.000 0.602 85 V N 2.056 122.002 119.914 0.052 0.000 2.583 85 V HA -0.074 4.046 4.120 -0.001 0.000 0.302 85 V C 1.613 177.687 176.094 -0.033 0.000 1.033 85 V CA 1.610 63.878 62.300 -0.053 0.000 1.194 85 V CB 1.041 32.708 31.823 -0.260 0.000 0.879 85 V HN 0.519 nan 8.190 nan 0.000 0.482 86 S N 4.221 119.901 115.700 -0.033 0.000 2.540 86 S HA 0.287 4.756 4.470 -0.001 0.000 0.218 86 S C -0.041 174.541 174.600 -0.030 0.000 0.977 86 S CA -0.187 58.006 58.200 -0.012 0.000 0.918 86 S CB 0.330 63.534 63.200 0.006 0.000 0.806 86 S HN 0.509 nan 8.310 nan 0.000 0.496 87 V N 1.666 121.536 119.914 -0.073 0.000 2.739 87 V HA 0.452 4.572 4.120 -0.001 0.000 0.293 87 V C -1.363 174.658 176.094 -0.122 0.000 1.199 87 V CA -0.697 61.559 62.300 -0.073 0.000 0.931 87 V CB 1.521 33.319 31.823 -0.041 0.000 1.052 87 V HN 0.333 nan 8.190 nan 0.000 0.441 88 I N 3.771 124.264 120.570 -0.128 0.000 2.493 88 I HA 0.774 4.943 4.170 -0.001 0.000 0.298 88 I C 0.326 176.379 176.117 -0.105 0.000 0.998 88 I CA -0.155 61.053 61.300 -0.153 0.000 1.137 88 I CB 2.554 40.442 38.000 -0.186 0.000 1.310 88 I HN 0.775 nan 8.210 nan 0.000 0.445 89 T N 3.672 118.170 114.554 -0.093 0.000 2.863 89 T HA 0.849 5.198 4.350 -0.001 0.000 0.285 89 T C -0.543 174.115 174.700 -0.070 0.000 1.009 89 T CA -0.596 61.464 62.100 -0.067 0.000 0.989 89 T CB 1.481 70.323 68.868 -0.044 0.000 1.004 89 T HN 0.300 nan 8.240 nan 0.000 0.455 90 I N 1.764 122.296 120.570 -0.063 0.000 2.497 90 I HA 0.657 4.826 4.170 -0.001 0.000 0.284 90 I C -0.038 176.051 176.117 -0.047 0.000 1.060 90 I CA -0.723 60.541 61.300 -0.061 0.000 1.071 90 I CB 1.610 39.565 38.000 -0.075 0.000 1.216 90 I HN 1.017 nan 8.210 nan 0.000 0.442 91 A N 3.710 126.504 122.820 -0.043 0.000 2.387 91 A HA 0.825 5.144 4.320 -0.001 0.000 0.298 91 A C 0.798 178.365 177.584 -0.028 0.000 1.165 91 A CA -0.369 51.648 52.037 -0.033 0.000 0.814 91 A CB 0.871 19.846 19.000 -0.042 0.000 1.357 91 A HN 1.116 nan 8.150 nan 0.000 0.443 92 G N -0.485 108.308 108.800 -0.012 0.000 2.410 92 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.286 92 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.286 92 G C -0.006 174.902 174.900 0.012 0.000 0.884 92 G CA 1.546 46.657 45.100 0.018 0.000 1.130 92 G HN 0.678 nan 8.290 nan 0.000 0.492 93 M N -0.760 118.846 119.600 0.010 0.000 2.690 93 M HA 0.564 5.044 4.480 -0.001 0.000 0.302 93 M C 0.928 177.231 176.300 0.004 0.000 1.234 93 M CA -0.461 54.837 55.300 -0.003 0.000 0.853 93 M CB 2.088 34.672 32.600 -0.028 0.000 1.748 93 M HN 0.231 nan 8.290 nan 0.000 0.469 94 G N -0.121 108.675 108.800 -0.006 0.000 2.491 94 G HA2 0.340 4.300 3.960 -0.001 0.000 0.242 94 G HA3 0.340 4.300 3.960 -0.001 0.000 0.242 94 G C 0.828 175.717 174.900 -0.018 0.000 1.266 94 G CA 0.021 45.118 45.100 -0.005 0.000 0.844 94 G HN 0.957 nan 8.290 nan 0.000 0.571 95 G N 0.922 109.719 108.800 -0.005 0.000 2.529 95 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.219 95 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.219 95 G C 1.743 176.616 174.900 -0.045 0.000 1.177 95 G CA 0.803 45.898 45.100 -0.008 0.000 0.773 95 G HN 0.585 nan 8.290 nan 0.000 0.573 96 R N -0.802 119.673 120.500 -0.042 0.000 2.193 96 R HA 0.165 4.504 4.340 -0.001 0.000 0.213 96 R C 2.435 178.666 176.300 -0.115 0.000 1.055 96 R CA 0.265 56.321 56.100 -0.072 0.000 0.995 96 R CB -0.231 30.050 30.300 -0.033 0.000 0.893 96 R HN 0.365 nan 8.270 nan 0.000 0.459 97 L N 1.090 122.260 121.223 -0.088 0.000 2.046 97 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 97 L C 1.820 178.603 176.870 -0.146 0.000 1.077 97 L CA 1.683 56.465 54.840 -0.098 0.000 0.747 97 L CB -0.184 41.837 42.059 -0.063 0.000 0.896 97 L HN 0.118 nan 8.230 nan 0.000 0.432 98 I N -0.603 119.879 120.570 -0.146 0.000 2.226 98 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 98 I C 2.598 178.509 176.117 -0.344 0.000 1.100 98 I CA 1.072 62.259 61.300 -0.189 0.000 1.374 98 I CB -1.020 36.898 38.000 -0.137 0.000 1.057 98 I HN 0.346 nan 8.210 nan 0.000 0.413 99 A N 1.249 123.830 122.820 -0.398 0.000 1.851 99 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 99 A C 2.457 179.550 177.584 -0.819 0.000 1.195 99 A CA 1.962 53.539 52.037 -0.767 0.000 0.622 99 A CB -0.749 17.954 19.000 -0.496 0.000 0.831 99 A HN 0.274 nan 8.150 nan 0.000 0.444 100 R N -0.650 119.593 120.500 -0.428 0.000 2.127 100 R HA -0.074 4.266 4.340 -0.001 0.000 0.238 100 R C 1.947 178.096 176.300 -0.252 0.000 1.134 100 R CA 1.618 57.548 56.100 -0.284 0.000 0.975 100 R CB -0.423 29.789 30.300 -0.147 0.000 0.865 100 R HN 0.659 nan 8.270 nan 0.000 0.447 101 I N -0.015 120.407 120.570 -0.248 0.000 2.233 101 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 101 I C 1.949 177.960 176.117 -0.176 0.000 1.093 101 I CA 1.087 62.289 61.300 -0.164 0.000 1.380 101 I CB -0.174 37.751 38.000 -0.125 0.000 1.067 101 I HN 0.167 nan 8.210 nan 0.000 0.413 102 L N 0.500 121.533 121.223 -0.318 0.000 2.131 102 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 102 L C 2.529 179.306 176.870 -0.154 0.000 1.092 102 L CA 1.286 55.965 54.840 -0.268 0.000 0.759 102 L CB -0.480 41.285 42.059 -0.491 0.000 0.903 102 L HN 0.319 nan 8.230 nan 0.000 0.435 103 E N 1.104 121.108 120.200 -0.326 0.000 2.007 103 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 103 E C 1.508 178.154 176.600 0.077 0.000 0.999 103 E CA 1.438 57.850 56.400 0.019 0.000 0.811 103 E CB -0.040 29.646 29.700 -0.024 0.000 0.762 103 E HN 0.358 nan 8.360 nan 0.000 0.450 104 E N -1.035 119.169 120.200 0.007 0.000 2.405 104 E HA 0.047 4.396 4.350 -0.001 0.000 0.194 104 E C 0.285 176.904 176.600 0.031 0.000 1.149 104 E CA 0.373 56.789 56.400 0.027 0.000 0.933 104 E CB 0.274 29.976 29.700 0.004 0.000 1.028 104 E HN 0.421 nan 8.360 nan 0.000 0.487 105 G N -0.277 108.557 108.800 0.056 0.000 4.162 105 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.252 105 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.252 105 G C 0.877 175.846 174.900 0.115 0.000 1.064 105 G CA -0.356 44.782 45.100 0.063 0.000 0.850 105 G HN 0.205 nan 8.290 nan 0.000 0.454 106 L N 1.909 123.232 121.223 0.167 0.000 2.089 106 L HA 0.024 4.364 4.340 -0.001 0.000 0.213 106 L C 2.363 179.344 176.870 0.184 0.000 1.079 106 L CA 2.857 57.843 54.840 0.243 0.000 0.758 106 L CB -0.741 41.502 42.059 0.307 0.000 0.891 106 L HN 0.125 nan 8.230 nan 0.000 0.433 107 G N -0.067 108.803 108.800 0.116 0.000 2.446 107 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 107 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 107 G C 1.484 176.424 174.900 0.066 0.000 1.168 107 G CA 1.060 46.205 45.100 0.075 0.000 0.771 107 G HN 0.612 nan 8.290 nan 0.000 0.551 108 K N 0.742 121.160 120.400 0.030 0.000 2.001 108 K HA -0.071 4.248 4.320 -0.001 0.000 0.214 108 K C 2.245 178.963 176.600 0.197 0.000 1.050 108 K CA 1.385 57.668 56.287 -0.006 0.000 0.934 108 K CB -0.936 31.375 32.500 -0.315 0.000 0.718 108 K HN 0.326 nan 8.250 nan 0.000 0.443 109 L N 1.471 122.865 121.223 0.285 0.000 2.683 109 L HA -0.213 4.127 4.340 -0.001 0.000 0.236 109 L C 2.613 179.635 176.870 0.254 0.000 1.179 109 L CA 0.415 55.447 54.840 0.319 0.000 0.822 109 L CB -1.141 41.127 42.059 0.349 0.000 0.952 109 L HN 0.308 nan 8.230 nan 0.000 0.455 110 A N 1.020 123.954 122.820 0.190 0.000 1.881 110 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 110 A C 2.104 179.768 177.584 0.134 0.000 1.215 110 A CA 2.663 54.781 52.037 0.135 0.000 0.648 110 A CB -0.473 18.582 19.000 0.092 0.000 0.832 110 A HN 0.496 nan 8.150 nan 0.000 0.455 111 N N -1.502 117.284 118.700 0.144 0.000 2.205 111 N HA 0.165 4.904 4.740 -0.001 0.000 0.201 111 N C -0.368 175.211 175.510 0.114 0.000 1.128 111 N CA -0.057 53.063 53.050 0.117 0.000 0.867 111 N CB 0.280 38.826 38.487 0.099 0.000 0.996 111 N HN 0.139 nan 8.380 nan 0.000 0.503 112 V N 2.148 122.143 119.914 0.135 0.000 2.599 112 V HA -0.038 4.081 4.120 -0.001 0.000 0.300 112 V C 1.302 177.447 176.094 0.085 0.000 1.034 112 V CA 0.211 62.564 62.300 0.088 0.000 1.115 112 V CB 0.932 32.798 31.823 0.072 0.000 0.934 112 V HN 0.388 nan 8.190 nan 0.000 0.485 113 E N 4.008 124.240 120.200 0.054 0.000 2.371 113 E HA 0.073 4.423 4.350 -0.001 0.000 0.194 113 E C 0.874 177.502 176.600 0.047 0.000 1.012 113 E CA 0.114 56.548 56.400 0.057 0.000 0.860 113 E CB 0.474 30.201 29.700 0.044 0.000 0.811 113 E HN 0.606 nan 8.360 nan 0.000 0.502 114 R N 0.380 120.891 120.500 0.018 0.000 2.579 114 R HA 0.291 4.631 4.340 -0.001 0.000 0.260 114 R C -2.064 174.204 176.300 -0.054 0.000 1.103 114 R CA -0.725 55.368 56.100 -0.012 0.000 0.942 114 R CB 1.134 31.429 30.300 -0.008 0.000 1.251 114 R HN -0.008 nan 8.270 nan 0.000 0.450 115 L N 5.497 126.666 121.223 -0.091 0.000 2.325 115 L HA 0.528 4.867 4.340 -0.001 0.000 0.281 115 L C -0.540 176.261 176.870 -0.114 0.000 1.004 115 L CA -0.724 54.044 54.840 -0.122 0.000 0.823 115 L CB 1.396 43.339 42.059 -0.194 0.000 1.236 115 L HN 0.570 nan 8.230 nan 0.000 0.415 116 I N 4.827 125.345 120.570 -0.086 0.000 2.321 116 I HA 0.467 4.636 4.170 -0.001 0.000 0.291 116 I C -0.354 175.725 176.117 -0.064 0.000 0.998 116 I CA -0.053 61.200 61.300 -0.079 0.000 1.227 116 I CB 1.107 39.105 38.000 -0.004 0.000 1.368 116 I HN 0.292 nan 8.210 nan 0.000 0.466 117 L N 6.382 127.566 121.223 -0.064 0.000 2.409 117 L HA 0.595 4.934 4.340 -0.001 0.000 0.272 117 L C -0.806 176.058 176.870 -0.009 0.000 0.980 117 L CA -0.761 54.051 54.840 -0.047 0.000 0.826 117 L CB 1.971 43.993 42.059 -0.061 0.000 1.268 117 L HN 0.573 nan 8.230 nan 0.000 0.407 118 Q N 4.488 124.291 119.800 0.005 0.000 2.397 118 Q HA 0.552 4.892 4.340 -0.001 0.000 0.260 118 Q C -2.912 173.123 176.000 0.059 0.000 1.002 118 Q CA -1.555 54.276 55.803 0.047 0.000 0.716 118 Q CB 2.286 31.054 28.738 0.050 0.000 1.258 118 Q HN 0.159 nan 8.270 nan 0.000 0.477 119 P HA 0.349 nan 4.420 nan 0.000 0.293 119 P C -0.512 176.852 177.300 0.107 0.000 1.291 119 P CA -0.548 62.592 63.100 0.067 0.000 0.867 119 P CB 1.391 33.120 31.700 0.048 0.000 1.074 120 N N 1.353 120.104 118.700 0.085 0.000 2.333 120 N HA -0.028 4.711 4.740 -0.001 0.000 0.178 120 N C 0.382 175.908 175.510 0.027 0.000 1.018 120 N CA 1.115 54.216 53.050 0.085 0.000 0.882 120 N CB -0.291 38.240 38.487 0.073 0.000 0.984 120 N HN 0.613 nan 8.380 nan 0.000 0.434 121 N N -1.525 117.190 118.700 0.025 0.000 3.364 121 N HA 0.350 5.090 4.740 -0.001 0.000 0.294 121 N C -1.069 174.459 175.510 0.030 0.000 1.562 121 N CA -0.679 52.380 53.050 0.015 0.000 0.862 121 N CB 0.810 39.299 38.487 0.003 0.000 1.691 121 N HN -0.343 nan 8.380 nan 0.000 0.572 122 R N -0.789 119.733 120.500 0.036 0.000 3.267 122 R HA -0.132 4.208 4.340 -0.001 0.000 0.254 122 R C -0.504 175.831 176.300 0.058 0.000 0.993 122 R CA 0.618 56.744 56.100 0.043 0.000 0.670 122 R CB -2.489 27.828 30.300 0.028 0.000 1.125 122 R HN 0.854 nan 8.270 nan 0.000 0.434 123 E N 0.069 120.317 120.200 0.080 0.000 2.170 123 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 123 E C 1.454 178.112 176.600 0.098 0.000 0.981 123 E CA 1.192 57.650 56.400 0.098 0.000 0.830 123 E CB -0.038 29.743 29.700 0.135 0.000 0.775 123 E HN 0.587 nan 8.360 nan 0.000 0.470 124 D N 1.239 121.689 120.400 0.084 0.000 2.104 124 D HA -0.221 4.419 4.640 -0.001 0.000 0.194 124 D C 1.056 177.401 176.300 0.076 0.000 0.994 124 D CA 1.311 55.346 54.000 0.057 0.000 0.830 124 D CB -0.583 40.227 40.800 0.016 0.000 0.959 124 D HN 0.005 nan 8.370 nan 0.000 0.452 125 D N -0.237 120.210 120.400 0.078 0.000 2.149 125 D HA -0.112 4.528 4.640 -0.001 0.000 0.198 125 D C 2.026 178.416 176.300 0.149 0.000 0.990 125 D CA 0.574 54.634 54.000 0.101 0.000 0.839 125 D CB -0.312 40.534 40.800 0.077 0.000 0.948 125 D HN 0.243 nan 8.370 nan 0.000 0.460 126 L N 0.232 121.530 121.223 0.124 0.000 2.209 126 L HA 0.074 4.414 4.340 -0.001 0.000 0.207 126 L C 2.067 179.061 176.870 0.206 0.000 1.094 126 L CA 1.155 56.086 54.840 0.152 0.000 0.790 126 L CB -0.036 42.066 42.059 0.071 0.000 0.932 126 L HN -0.205 nan 8.230 nan 0.000 0.447 127 R N -0.420 120.174 120.500 0.156 0.000 2.081 127 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 127 R C 2.243 178.643 176.300 0.166 0.000 1.131 127 R CA 2.011 58.202 56.100 0.151 0.000 0.960 127 R CB -0.477 29.888 30.300 0.108 0.000 0.856 127 R HN 0.362 nan 8.270 nan 0.000 0.436 128 I N -0.768 119.895 120.570 0.155 0.000 2.099 128 I HA -0.337 3.832 4.170 -0.001 0.000 0.239 128 I C 2.240 178.492 176.117 0.224 0.000 1.066 128 I CA 1.608 62.997 61.300 0.149 0.000 1.324 128 I CB -0.364 37.712 38.000 0.126 0.000 1.037 128 I HN 0.348 nan 8.210 nan 0.000 0.401 129 W N 1.300 122.676 121.300 0.126 0.000 2.341 129 W HA -0.223 4.436 4.660 -0.001 0.000 0.283 129 W C 2.159 178.849 176.519 0.284 0.000 1.215 129 W CA 1.397 58.857 57.345 0.192 0.000 1.211 129 W CB -0.088 29.423 29.460 0.084 0.000 1.131 129 W HN 0.054 nan 8.180 nan 0.000 0.552 130 L N -0.146 121.365 121.223 0.480 0.000 2.023 130 L HA -0.227 4.113 4.340 -0.001 0.000 0.205 130 L C 2.743 179.753 176.870 0.234 0.000 1.073 130 L CA 1.906 57.028 54.840 0.470 0.000 0.745 130 L CB -1.234 41.060 42.059 0.392 0.000 0.900 130 L HN 0.021 nan 8.230 nan 0.000 0.435 131 Q N 0.329 120.216 119.800 0.145 0.000 2.029 131 Q HA -0.286 4.054 4.340 -0.001 0.000 0.209 131 Q C 1.638 177.596 176.000 -0.071 0.000 0.999 131 Q CA 2.369 58.197 55.803 0.042 0.000 0.857 131 Q CB -0.069 28.687 28.738 0.031 0.000 0.926 131 Q HN 0.446 nan 8.270 nan 0.000 0.415 132 D N -0.610 119.722 120.400 -0.112 0.000 2.311 132 D HA -0.165 4.474 4.640 -0.001 0.000 0.212 132 D C 0.488 176.442 176.300 -0.578 0.000 0.972 132 D CA 1.128 54.945 54.000 -0.306 0.000 0.887 132 D CB -0.139 40.459 40.800 -0.337 0.000 0.915 132 D HN 0.555 nan 8.370 nan 0.000 0.497 133 H N -1.060 117.694 119.070 -0.528 0.000 2.492 133 H HA 0.351 4.906 4.556 -0.001 0.000 0.264 133 H C 0.948 175.845 175.328 -0.717 0.000 1.150 133 H CA 0.068 55.722 56.048 -0.656 0.000 0.962 133 H CB 0.798 29.945 29.762 -1.025 0.000 1.766 133 H HN 0.081 nan 8.280 nan 0.000 0.589 134 G N 1.176 109.737 108.800 -0.397 0.000 2.198 134 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 134 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 134 G C -0.487 174.155 174.900 -0.430 0.000 1.042 134 G CA -0.108 44.765 45.100 -0.377 0.000 0.791 134 G HN 0.187 nan 8.290 nan 0.000 0.502 135 F N -0.182 119.769 119.950 0.002 0.000 2.523 135 F HA 0.726 5.253 4.527 -0.001 0.000 0.329 135 F C 0.564 176.390 175.800 0.043 0.000 1.061 135 F CA -1.002 57.025 58.000 0.043 0.000 0.967 135 F CB 1.802 40.855 39.000 0.089 0.000 1.218 135 F HN 0.375 nan 8.300 nan 0.000 0.480 136 Q N 1.093 121.068 119.800 0.292 0.000 2.347 136 Q HA 0.668 5.008 4.340 -0.001 0.000 0.271 136 Q C -1.462 174.644 176.000 0.177 0.000 1.064 136 Q CA -0.800 55.116 55.803 0.188 0.000 0.800 136 Q CB 2.399 31.219 28.738 0.138 0.000 1.304 136 Q HN 0.561 nan 8.270 nan 0.000 0.438 137 I N 3.022 123.704 120.570 0.187 0.000 2.452 137 I HA 0.018 4.187 4.170 -0.001 0.000 0.287 137 I C 1.023 177.363 176.117 0.373 0.000 1.079 137 I CA -0.287 61.148 61.300 0.226 0.000 1.387 137 I CB 1.170 39.326 38.000 0.259 0.000 1.404 137 I HN 0.775 nan 8.210 nan 0.000 0.522 138 V N 3.191 123.190 119.914 0.142 0.000 3.212 138 V HA 0.560 4.680 4.120 -0.001 0.000 0.244 138 V C 0.674 176.371 176.094 -0.661 0.000 1.151 138 V CA 0.466 62.773 62.300 0.011 0.000 1.119 138 V CB 0.069 31.875 31.823 -0.028 0.000 0.838 138 V HN 0.695 nan 8.190 nan 0.000 0.470 139 A N -0.260 122.134 122.820 -0.711 0.000 2.539 139 A HA 0.850 5.169 4.320 -0.001 0.000 0.296 139 A C -1.017 176.231 177.584 -0.559 0.000 1.073 139 A CA -0.635 50.799 52.037 -1.004 0.000 0.700 139 A CB 1.811 20.434 19.000 -0.628 0.000 1.296 139 A HN 0.430 nan 8.150 nan 0.000 0.405 140 E N 0.115 120.111 120.200 -0.340 0.000 2.314 140 E HA 0.679 5.028 4.350 -0.001 0.000 0.272 140 E C -1.244 175.391 176.600 0.060 0.000 0.884 140 E CA -0.599 55.780 56.400 -0.035 0.000 0.753 140 E CB 2.434 32.253 29.700 0.198 0.000 1.213 140 E HN 0.483 nan 8.360 nan 0.000 0.432 141 S N 1.483 117.265 115.700 0.136 0.000 2.588 141 S HA 0.681 5.151 4.470 -0.001 0.000 0.275 141 S C -1.501 173.232 174.600 0.222 0.000 1.130 141 S CA -0.607 57.719 58.200 0.210 0.000 0.855 141 S CB 1.332 64.716 63.200 0.307 0.000 1.116 141 S HN 0.476 nan 8.310 nan 0.000 0.472 142 I N 3.169 123.876 120.570 0.228 0.000 2.752 142 I HA 0.603 4.773 4.170 -0.001 0.000 0.295 142 I C -1.987 174.272 176.117 0.237 0.000 1.219 142 I CA -1.017 60.436 61.300 0.255 0.000 1.030 142 I CB 1.610 39.793 38.000 0.305 0.000 1.259 142 I HN 0.777 nan 8.210 nan 0.000 0.423 143 L N 3.461 124.834 121.223 0.250 0.000 2.415 143 L HA 0.673 5.012 4.340 -0.001 0.000 0.256 143 L C -1.214 175.792 176.870 0.227 0.000 1.010 143 L CA -0.701 54.265 54.840 0.210 0.000 0.826 143 L CB 2.056 44.202 42.059 0.144 0.000 1.405 143 L HN 0.588 nan 8.230 nan 0.000 0.410 144 E N 1.267 121.532 120.200 0.109 0.000 2.249 144 E HA 0.325 4.674 4.350 -0.001 0.000 0.280 144 E C -1.352 175.227 176.600 -0.035 0.000 1.016 144 E CA -0.364 55.960 56.400 -0.127 0.000 0.830 144 E CB 1.343 30.825 29.700 -0.363 0.000 1.081 144 E HN 0.702 nan 8.360 nan 0.000 0.395 145 E N 2.649 122.857 120.200 0.013 0.000 2.278 145 E HA 0.400 4.749 4.350 -0.001 0.000 0.272 145 E C -1.066 175.550 176.600 0.027 0.000 0.890 145 E CA -0.102 56.319 56.400 0.036 0.000 0.770 145 E CB 1.362 31.096 29.700 0.057 0.000 1.212 145 E HN 0.674 nan 8.360 nan 0.000 0.415 146 A N 3.133 125.938 122.820 -0.025 0.000 2.783 146 A HA -0.206 4.113 4.320 -0.001 0.000 0.292 146 A C 1.216 178.760 177.584 -0.068 0.000 1.495 146 A CA 1.826 53.845 52.037 -0.030 0.000 0.787 146 A CB -2.380 16.624 19.000 0.006 0.000 1.017 146 A HN 1.803 nan 8.150 nan 0.000 0.516 147 G N -2.396 106.316 108.800 -0.147 0.000 2.268 147 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.240 147 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.240 147 G C 0.316 175.017 174.900 -0.331 0.000 1.010 147 G CA 1.257 46.228 45.100 -0.216 0.000 0.618 147 G HN 1.152 nan 8.290 nan 0.000 0.516 148 K N -0.201 120.029 120.400 -0.284 0.000 2.098 148 K HA 0.752 5.071 4.320 -0.001 0.000 0.244 148 K C -0.317 175.893 176.600 -0.649 0.000 1.014 148 K CA -0.401 55.648 56.287 -0.398 0.000 0.917 148 K CB 0.415 32.718 32.500 -0.327 0.000 1.072 148 K HN 0.097 nan 8.250 nan 0.000 0.477 149 F N 0.671 120.306 119.950 -0.524 0.000 2.492 149 F HA 0.470 4.996 4.527 -0.001 0.000 0.327 149 F C -0.694 174.738 175.800 -0.612 0.000 1.079 149 F CA -0.414 57.352 58.000 -0.390 0.000 0.967 149 F CB 1.195 40.020 39.000 -0.291 0.000 1.169 149 F HN 0.301 nan 8.300 nan 0.000 0.472 150 Y N -0.001 120.406 120.300 0.179 0.000 2.504 150 Y HA 0.420 4.970 4.550 -0.001 0.000 0.344 150 Y C -0.667 175.313 175.900 0.133 0.000 1.023 150 Y CA -1.144 57.025 58.100 0.115 0.000 1.020 150 Y CB 1.904 40.407 38.460 0.072 0.000 1.282 150 Y HN 0.468 nan 8.280 nan 0.000 0.454 151 E N 2.984 123.348 120.200 0.273 0.000 2.179 151 E HA 0.636 4.985 4.350 -0.001 0.000 0.275 151 E C -1.235 175.478 176.600 0.188 0.000 0.945 151 E CA -0.671 55.865 56.400 0.227 0.000 0.792 151 E CB 2.134 31.959 29.700 0.208 0.000 1.125 151 E HN 0.455 nan 8.360 nan 0.000 0.397 152 I N 3.156 123.824 120.570 0.163 0.000 2.474 152 I HA 0.266 4.435 4.170 -0.001 0.000 0.294 152 I C -1.185 174.948 176.117 0.026 0.000 1.005 152 I CA -0.931 60.429 61.300 0.099 0.000 1.113 152 I CB 1.108 39.193 38.000 0.141 0.000 1.289 152 I HN 0.180 nan 8.210 nan 0.000 0.436 153 L N 7.032 128.240 121.223 -0.024 0.000 2.325 153 L HA 0.503 4.842 4.340 -0.001 0.000 0.281 153 L C -0.308 176.458 176.870 -0.173 0.000 1.004 153 L CA -0.684 54.118 54.840 -0.063 0.000 0.823 153 L CB 1.733 43.799 42.059 0.011 0.000 1.236 153 L HN 0.204 nan 8.230 nan 0.000 0.415 154 V N 4.005 123.740 119.914 -0.298 0.000 2.427 154 V HA 0.666 4.786 4.120 -0.001 0.000 0.286 154 V C -0.132 175.866 176.094 -0.160 0.000 1.034 154 V CA -0.718 61.386 62.300 -0.327 0.000 0.893 154 V CB 1.887 33.348 31.823 -0.604 0.000 0.982 154 V HN 0.427 nan 8.190 nan 0.000 0.452 155 V N 4.503 124.348 119.914 -0.115 0.000 2.524 155 V HA 0.457 4.576 4.120 -0.001 0.000 0.297 155 V C -0.319 175.761 176.094 -0.023 0.000 1.035 155 V CA -0.496 61.771 62.300 -0.056 0.000 0.867 155 V CB 1.870 33.609 31.823 -0.141 0.000 1.004 155 V HN 0.982 nan 8.190 nan 0.000 0.426 156 E N 2.161 122.404 120.200 0.072 0.000 2.249 156 E HA 0.789 5.139 4.350 -0.001 0.000 0.263 156 E C -0.033 176.748 176.600 0.302 0.000 0.950 156 E CA -0.819 55.663 56.400 0.137 0.000 0.827 156 E CB 1.975 31.730 29.700 0.092 0.000 1.220 156 E HN 0.862 nan 8.360 nan 0.000 0.411 157 A N 0.952 123.960 122.820 0.313 0.000 2.565 157 A HA 0.467 4.786 4.320 -0.001 0.000 0.237 157 A C 0.553 178.215 177.584 0.129 0.000 1.053 157 A CA 1.189 53.367 52.037 0.237 0.000 0.755 157 A CB -0.421 18.660 19.000 0.135 0.000 0.980 157 A HN 0.688 nan 8.150 nan 0.000 0.506 158 G N 0.884 109.722 108.800 0.063 0.000 2.339 158 G HA2 0.401 4.361 3.960 -0.001 0.000 0.275 158 G HA3 0.401 4.361 3.960 -0.001 0.000 0.275 158 G C -1.283 173.625 174.900 0.014 0.000 1.323 158 G CA -0.622 44.500 45.100 0.036 0.000 0.927 158 G HN 0.899 nan 8.290 nan 0.000 0.486 159 Q N -0.385 119.425 119.800 0.016 0.000 2.372 159 Q HA 0.712 5.052 4.340 -0.001 0.000 0.273 159 Q C -0.336 175.673 176.000 0.017 0.000 1.078 159 Q CA -0.691 55.113 55.803 0.002 0.000 0.806 159 Q CB 2.370 31.093 28.738 -0.026 0.000 1.332 159 Q HN 0.717 nan 8.270 nan 0.000 0.435 160 M N 0.148 119.757 119.600 0.014 0.000 2.591 160 M HA 0.650 5.129 4.480 -0.001 0.000 0.306 160 M C -1.019 175.275 176.300 -0.009 0.000 1.190 160 M CA -1.220 54.085 55.300 0.010 0.000 0.889 160 M CB 1.983 34.601 32.600 0.030 0.000 1.728 160 M HN -0.007 nan 8.290 nan 0.000 0.458 161 K N 2.964 123.352 120.400 -0.019 0.000 2.389 161 K HA 0.580 4.900 4.320 -0.001 0.000 0.261 161 K C -1.407 175.176 176.600 -0.028 0.000 1.014 161 K CA -0.121 56.152 56.287 -0.024 0.000 0.920 161 K CB 1.133 33.616 32.500 -0.028 0.000 1.149 161 K HN 0.762 nan 8.250 nan 0.000 0.444 162 L N 2.087 123.298 121.223 -0.021 0.000 2.292 162 L HA 0.239 4.579 4.340 -0.001 0.000 0.284 162 L C 1.065 177.918 176.870 -0.027 0.000 1.065 162 L CA -0.477 54.349 54.840 -0.024 0.000 0.806 162 L CB 1.413 43.468 42.059 -0.007 0.000 1.175 162 L HN 0.593 nan 8.230 nan 0.000 0.431 163 S N 2.496 118.176 115.700 -0.034 0.000 2.600 163 S HA 0.287 4.756 4.470 -0.001 0.000 0.265 163 S C 1.219 175.798 174.600 -0.035 0.000 1.325 163 S CA 0.033 58.214 58.200 -0.030 0.000 1.002 163 S CB 1.574 64.757 63.200 -0.028 0.000 0.921 163 S HN 0.700 nan 8.310 nan 0.000 0.554 164 A N 1.611 124.410 122.820 -0.037 0.000 1.972 164 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 164 A C 2.468 179.991 177.584 -0.101 0.000 1.169 164 A CA 1.929 53.930 52.037 -0.059 0.000 0.635 164 A CB -1.471 17.499 19.000 -0.049 0.000 0.810 164 A HN 0.928 nan 8.150 nan 0.000 0.446 165 S N -0.387 115.283 115.700 -0.051 0.000 2.371 165 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 165 S C 1.637 176.228 174.600 -0.015 0.000 1.029 165 S CA 1.447 59.644 58.200 -0.006 0.000 0.978 165 S CB -0.460 62.811 63.200 0.119 0.000 0.833 165 S HN 0.574 nan 8.310 nan 0.000 0.466 166 D N 0.937 121.330 120.400 -0.011 0.000 2.123 166 D HA -0.088 4.551 4.640 -0.001 0.000 0.196 166 D C 2.018 178.307 176.300 -0.019 0.000 0.992 166 D CA 1.107 55.102 54.000 -0.008 0.000 0.833 166 D CB -0.605 40.172 40.800 -0.038 0.000 0.954 166 D HN 0.294 nan 8.370 nan 0.000 0.455 167 V N 0.410 120.288 119.914 -0.060 0.000 2.358 167 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 167 V C 2.522 178.548 176.094 -0.113 0.000 1.047 167 V CA 1.551 63.819 62.300 -0.052 0.000 1.035 167 V CB -0.348 31.450 31.823 -0.043 0.000 0.658 167 V HN 0.107 nan 8.190 nan 0.000 0.452 168 R N -0.741 119.559 120.500 -0.334 0.000 2.062 168 R HA -0.066 4.274 4.340 -0.001 0.000 0.229 168 R C 1.902 177.933 176.300 -0.448 0.000 1.128 168 R CA 1.687 57.449 56.100 -0.564 0.000 0.960 168 R CB -0.080 29.558 30.300 -1.102 0.000 0.855 168 R HN 0.490 nan 8.270 nan 0.000 0.432 169 F N -0.181 119.753 119.950 -0.026 0.000 2.695 169 F HA 0.391 4.917 4.527 -0.001 0.000 0.303 169 F C 0.634 176.589 175.800 0.258 0.000 1.091 169 F CA 0.269 58.322 58.000 0.089 0.000 1.300 169 F CB 0.525 39.502 39.000 -0.038 0.000 1.071 169 F HN 0.179 nan 8.300 nan 0.000 0.578 170 G N 2.028 110.993 108.800 0.275 0.000 3.295 170 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.686 170 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.686 170 G C -1.753 173.202 174.900 0.092 0.000 0.958 170 G CA -0.584 44.642 45.100 0.210 0.000 0.787 170 G HN 0.055 nan 8.290 nan 0.000 0.523 171 P HA -0.163 nan 4.420 nan 0.000 0.215 171 P C 1.666 178.764 177.300 -0.338 0.000 1.157 171 P CA 1.659 64.633 63.100 -0.211 0.000 0.874 171 P CB 0.017 31.518 31.700 -0.330 0.000 0.790 172 F N -0.259 119.692 119.950 0.001 0.000 2.053 172 F HA -0.046 4.481 4.527 -0.001 0.000 0.292 172 F C 2.794 178.547 175.800 -0.078 0.000 1.125 172 F CA 0.959 58.945 58.000 -0.023 0.000 1.193 172 F CB -1.804 37.194 39.000 -0.002 0.000 0.996 172 F HN -0.304 nan 8.300 nan 0.000 0.470 173 L N 0.194 121.508 121.223 0.152 0.000 2.010 173 L HA -0.336 4.003 4.340 -0.001 0.000 0.219 173 L C 2.570 179.094 176.870 -0.577 0.000 1.077 173 L CA 2.032 56.834 54.840 -0.064 0.000 0.773 173 L CB -1.336 40.850 42.059 0.212 0.000 0.892 173 L HN 0.325 nan 8.230 nan 0.000 0.436 174 S N -0.877 114.574 115.700 -0.416 0.000 2.474 174 S HA -0.185 4.284 4.470 -0.001 0.000 0.235 174 S C 1.884 176.271 174.600 -0.356 0.000 0.997 174 S CA 1.141 59.034 58.200 -0.512 0.000 0.949 174 S CB -0.193 62.960 63.200 -0.077 0.000 0.766 174 S HN 0.466 nan 8.310 nan 0.000 0.517 175 K N 1.827 122.084 120.400 -0.239 0.000 2.078 175 K HA -0.080 4.240 4.320 -0.001 0.000 0.203 175 K C 2.038 178.557 176.600 -0.135 0.000 1.043 175 K CA 1.358 57.556 56.287 -0.149 0.000 0.960 175 K CB -0.254 32.192 32.500 -0.091 0.000 0.761 175 K HN 0.598 nan 8.250 nan 0.000 0.448 176 E N 0.670 120.800 120.200 -0.115 0.000 2.110 176 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 176 E C 0.630 177.156 176.600 -0.125 0.000 0.988 176 E CA 0.992 57.348 56.400 -0.074 0.000 0.804 176 E CB -0.438 29.256 29.700 -0.011 0.000 0.745 176 E HN 0.029 nan 8.360 nan 0.000 0.458 177 V N 1.649 121.377 119.914 -0.309 0.000 6.016 177 V HA -0.260 3.860 4.120 -0.001 0.000 0.265 177 V C 0.474 176.587 176.094 0.032 0.000 0.621 177 V CA 0.673 62.820 62.300 -0.254 0.000 0.592 177 V CB -2.633 29.130 31.823 -0.100 0.000 0.298 177 V HN 0.577 nan 8.190 nan 0.000 0.615 178 S N 1.805 117.562 115.700 0.095 0.000 2.596 178 S HA 0.461 4.930 4.470 -0.001 0.000 0.260 178 S C -0.681 174.047 174.600 0.214 0.000 1.336 178 S CA -0.310 57.981 58.200 0.152 0.000 0.993 178 S CB 1.370 64.670 63.200 0.167 0.000 0.923 178 S HN 0.322 nan 8.310 nan 0.000 0.567 179 P HA -0.037 nan 4.420 nan 0.000 0.216 179 P C 1.637 179.046 177.300 0.181 0.000 1.153 179 P CA 0.640 63.831 63.100 0.151 0.000 0.848 179 P CB -0.225 31.541 31.700 0.111 0.000 0.787 180 V N -0.615 119.423 119.914 0.207 0.000 2.324 180 V HA -0.280 3.840 4.120 -0.001 0.000 0.250 180 V C 2.180 178.401 176.094 0.211 0.000 1.060 180 V CA 1.918 64.375 62.300 0.261 0.000 1.042 180 V CB -1.336 30.660 31.823 0.289 0.000 0.650 180 V HN 0.030 nan 8.190 nan 0.000 0.450 181 F N 0.768 120.782 119.950 0.107 0.000 2.046 181 F HA -0.219 4.308 4.527 -0.001 0.000 0.297 181 F C 2.301 178.170 175.800 0.115 0.000 1.123 181 F CA 2.144 60.219 58.000 0.124 0.000 1.199 181 F CB -0.562 38.538 39.000 0.167 0.000 0.972 181 F HN -0.042 nan 8.300 nan 0.000 0.474 182 V N 0.792 120.808 119.914 0.171 0.000 2.250 182 V HA -0.433 3.687 4.120 -0.001 0.000 0.250 182 V C 2.400 178.432 176.094 -0.102 0.000 1.060 182 V CA 2.554 64.871 62.300 0.029 0.000 1.030 182 V CB -1.076 30.810 31.823 0.104 0.000 0.643 182 V HN 0.475 nan 8.190 nan 0.000 0.445 183 Q N -0.477 119.282 119.800 -0.069 0.000 2.135 183 Q HA -0.287 4.052 4.340 -0.001 0.000 0.204 183 Q C 2.389 178.129 176.000 -0.433 0.000 0.981 183 Q CA 2.106 57.857 55.803 -0.087 0.000 0.856 183 Q CB -0.273 28.556 28.738 0.152 0.000 0.902 183 Q HN 0.693 nan 8.270 nan 0.000 0.425 184 K N 0.073 119.931 120.400 -0.903 0.000 2.025 184 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 184 K C 1.469 177.505 176.600 -0.940 0.000 1.049 184 K CA 1.258 56.641 56.287 -1.507 0.000 0.933 184 K CB -0.153 31.333 32.500 -1.690 0.000 0.714 184 K HN 0.221 nan 8.250 nan 0.000 0.438 185 W N 1.411 122.378 121.300 -0.555 0.000 2.678 185 W HA 0.038 4.697 4.660 -0.001 0.000 0.256 185 W C 2.318 178.683 176.519 -0.257 0.000 1.280 185 W CA 0.245 57.352 57.345 -0.397 0.000 1.345 185 W CB 0.184 29.328 29.460 -0.527 0.000 1.118 185 W HN 0.317 nan 8.180 nan 0.000 0.629 186 Q N 0.436 120.185 119.800 -0.085 0.000 2.083 186 Q HA -0.181 4.158 4.340 -0.001 0.000 0.198 186 Q C 2.072 178.034 176.000 -0.064 0.000 0.969 186 Q CA 1.190 56.965 55.803 -0.047 0.000 0.838 186 Q CB -0.006 28.706 28.738 -0.044 0.000 0.900 186 Q HN -0.137 nan 8.270 nan 0.000 0.436 187 K N 0.195 120.505 120.400 -0.151 0.000 2.211 187 K HA -0.138 4.181 4.320 -0.001 0.000 0.203 187 K C 1.664 178.206 176.600 -0.098 0.000 1.050 187 K CA 1.058 57.279 56.287 -0.110 0.000 0.945 187 K CB 0.062 32.491 32.500 -0.119 0.000 0.732 187 K HN 0.052 nan 8.250 nan 0.000 0.451 188 E N -0.143 119.978 120.200 -0.133 0.000 2.076 188 E HA 0.065 4.415 4.350 -0.001 0.000 0.190 188 E C 1.687 178.329 176.600 0.070 0.000 0.979 188 E CA 1.188 57.561 56.400 -0.046 0.000 0.807 188 E CB -0.291 29.371 29.700 -0.062 0.000 0.761 188 E HN 0.202 nan 8.360 nan 0.000 0.454 189 A N 1.484 124.357 122.820 0.089 0.000 1.873 189 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 189 A C 2.110 179.736 177.584 0.070 0.000 1.193 189 A CA 2.350 54.441 52.037 0.090 0.000 0.629 189 A CB -0.918 18.122 19.000 0.067 0.000 0.826 189 A HN 0.515 nan 8.150 nan 0.000 0.447 190 E N -1.056 119.172 120.200 0.046 0.000 2.216 190 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 190 E C 1.685 178.330 176.600 0.075 0.000 0.988 190 E CA 1.116 57.551 56.400 0.057 0.000 0.834 190 E CB -0.166 29.557 29.700 0.039 0.000 0.772 190 E HN 0.327 nan 8.360 nan 0.000 0.479 191 K N 1.258 121.684 120.400 0.043 0.000 2.057 191 K HA -0.015 4.304 4.320 -0.001 0.000 0.207 191 K C 2.077 178.748 176.600 0.119 0.000 1.049 191 K CA 1.038 57.356 56.287 0.052 0.000 0.931 191 K CB -0.485 32.020 32.500 0.009 0.000 0.714 191 K HN 0.178 nan 8.250 nan 0.000 0.440 192 L N 0.257 121.540 121.223 0.100 0.000 2.017 192 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 192 L C 2.330 179.266 176.870 0.110 0.000 1.073 192 L CA 1.361 56.263 54.840 0.104 0.000 0.745 192 L CB -0.328 41.790 42.059 0.098 0.000 0.894 192 L HN 0.218 nan 8.230 nan 0.000 0.432 193 E N 0.062 120.329 120.200 0.111 0.000 2.023 193 E HA -0.305 4.045 4.350 -0.001 0.000 0.196 193 E C 1.957 178.629 176.600 0.121 0.000 1.003 193 E CA 1.732 58.191 56.400 0.099 0.000 0.809 193 E CB -0.381 29.376 29.700 0.096 0.000 0.755 193 E HN 0.312 nan 8.360 nan 0.000 0.449 194 F N 0.592 120.549 119.950 0.012 0.000 2.141 194 F HA -0.323 4.204 4.527 -0.001 0.000 0.300 194 F C 1.972 177.778 175.800 0.010 0.000 1.079 194 F CA 1.883 59.889 58.000 0.009 0.000 1.264 194 F CB -0.485 38.520 39.000 0.007 0.000 1.011 194 F HN 0.128 nan 8.300 nan 0.000 0.487 195 A N 0.318 123.234 122.820 0.161 0.000 1.902 195 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 195 A C 1.280 178.841 177.584 -0.039 0.000 1.181 195 A CA 0.882 52.952 52.037 0.055 0.000 0.623 195 A CB -1.074 17.986 19.000 0.100 0.000 0.818 195 A HN 0.345 nan 8.150 nan 0.000 0.443 206 E N 1.638 121.839 120.200 0.001 0.000 2.481 206 E HA 0.168 4.517 4.350 -0.001 0.000 0.198 206 E C 0.802 177.405 176.600 0.005 0.000 1.027 206 E CA 0.110 56.512 56.400 0.004 0.000 0.900 206 E CB -0.173 29.530 29.700 0.005 0.000 0.993 206 E HN 0.449 nan 8.360 nan 0.000 0.482 207 R N 0.505 121.006 120.500 0.002 0.000 2.425 207 R HA -0.257 4.083 4.340 -0.001 0.000 0.267 207 R C 1.727 178.031 176.300 0.008 0.000 1.226 207 R CA 1.751 57.853 56.100 0.003 0.000 1.066 207 R CB -0.361 29.937 30.300 -0.003 0.000 0.862 207 R HN 0.229 nan 8.270 nan 0.000 0.504 208 Q N 0.776 120.581 119.800 0.008 0.000 2.049 208 Q HA -0.093 4.246 4.340 -0.001 0.000 0.198 208 Q C 2.115 178.123 176.000 0.013 0.000 0.971 208 Q CA 1.670 57.478 55.803 0.009 0.000 0.833 208 Q CB -0.258 28.485 28.738 0.007 0.000 0.896 208 Q HN 0.269 nan 8.270 nan 0.000 0.434 209 V N -0.290 119.633 119.914 0.014 0.000 2.392 209 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 209 V C 1.765 177.874 176.094 0.024 0.000 1.059 209 V CA 1.836 64.146 62.300 0.017 0.000 1.051 209 V CB -0.465 31.367 31.823 0.016 0.000 0.658 209 V HN 0.342 nan 8.190 nan 0.000 0.455 210 L N 0.157 121.396 121.223 0.027 0.000 2.017 210 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 210 L C 2.673 179.565 176.870 0.036 0.000 1.073 210 L CA 2.035 56.897 54.840 0.036 0.000 0.745 210 L CB -1.312 40.768 42.059 0.035 0.000 0.894 210 L HN 0.228 nan 8.230 nan 0.000 0.432 211 V N 0.001 119.931 119.914 0.027 0.000 2.392 211 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 211 V C 2.185 178.296 176.094 0.028 0.000 1.059 211 V CA 1.878 64.193 62.300 0.025 0.000 1.051 211 V CB -0.540 31.293 31.823 0.016 0.000 0.658 211 V HN 0.493 nan 8.190 nan 0.000 0.455 212 D N -0.175 120.241 120.400 0.026 0.000 2.084 212 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 212 D C 2.185 178.509 176.300 0.040 0.000 0.985 212 D CA 1.164 55.181 54.000 0.027 0.000 0.826 212 D CB -0.245 40.566 40.800 0.019 0.000 0.978 212 D HN 0.414 nan 8.370 nan 0.000 0.456 213 K N 0.541 120.969 120.400 0.045 0.000 2.113 213 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 213 K C 2.297 178.953 176.600 0.093 0.000 1.047 213 K CA 0.790 57.118 56.287 0.068 0.000 0.928 213 K CB -0.105 32.438 32.500 0.073 0.000 0.716 213 K HN 0.209 nan 8.250 nan 0.000 0.446 214 I N 0.705 121.319 120.570 0.073 0.000 2.315 214 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 214 I C 2.614 178.764 176.117 0.056 0.000 1.117 214 I CA 0.921 62.263 61.300 0.070 0.000 1.404 214 I CB -0.182 37.850 38.000 0.054 0.000 1.071 214 I HN 0.227 nan 8.210 nan 0.000 0.419 215 Q N 0.787 120.616 119.800 0.048 0.000 2.083 215 Q HA -0.090 4.249 4.340 -0.001 0.000 0.198 215 Q C 2.443 178.473 176.000 0.050 0.000 0.969 215 Q CA 1.648 57.474 55.803 0.038 0.000 0.838 215 Q CB -0.260 28.496 28.738 0.030 0.000 0.900 215 Q HN 0.510 nan 8.270 nan 0.000 0.436 216 A N 1.344 124.213 122.820 0.081 0.000 1.869 216 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 216 A C 2.173 179.840 177.584 0.139 0.000 1.203 216 A CA 1.793 53.925 52.037 0.157 0.000 0.638 216 A CB -1.010 18.094 19.000 0.173 0.000 0.831 216 A HN 0.374 nan 8.150 nan 0.000 0.450 217 I N -0.691 119.939 120.570 0.100 0.000 2.091 217 I HA -0.336 3.833 4.170 -0.001 0.000 0.239 217 I C 2.645 178.682 176.117 -0.133 0.000 1.061 217 I CA 2.074 63.300 61.300 -0.123 0.000 1.317 217 I CB -0.427 37.594 38.000 0.035 0.000 1.031 217 I HN 0.367 nan 8.210 nan 0.000 0.401 218 K N 0.888 121.270 120.400 -0.030 0.000 2.074 218 K HA -0.253 4.066 4.320 -0.001 0.000 0.209 218 K C 1.974 178.571 176.600 -0.006 0.000 1.048 218 K CA 1.879 58.159 56.287 -0.012 0.000 0.926 218 K CB -0.130 32.374 32.500 0.007 0.000 0.713 218 K HN 0.408 nan 8.250 nan 0.000 0.444 219 E N -0.027 120.167 120.200 -0.011 0.000 2.012 219 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 219 E C 1.949 178.516 176.600 -0.055 0.000 1.007 219 E CA 1.392 57.794 56.400 0.004 0.000 0.816 219 E CB -0.263 29.448 29.700 0.018 0.000 0.762 219 E HN 0.094 nan 8.360 nan 0.000 0.451 220 V N 1.342 121.140 119.914 -0.192 0.000 2.568 220 V HA -0.216 3.903 4.120 -0.001 0.000 0.253 220 V C 1.940 177.935 176.094 -0.165 0.000 1.072 220 V CA 1.438 63.567 62.300 -0.285 0.000 1.084 220 V CB -0.174 31.160 31.823 -0.814 0.000 0.676 220 V HN 0.235 nan 8.190 nan 0.000 0.469 221 L N -1.098 120.049 121.223 -0.127 0.000 2.253 221 L HA 0.120 4.459 4.340 -0.001 0.000 0.205 221 L C 1.656 178.547 176.870 0.035 0.000 1.078 221 L CA 0.398 55.227 54.840 -0.019 0.000 0.805 221 L CB -0.730 41.313 42.059 -0.026 0.000 0.963 221 L HN 0.510 nan 8.230 nan 0.000 0.459 222 H N 0.000 119.047 119.070 -0.038 0.000 2.539 222 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 222 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 222 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 222 H HN 0.000 nan 8.280 nan 0.000 0.496