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 2pk3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRALITGVAG FVGKYLANHL TEQNVEVFGT SRNNEAKLPN VEMISLDIMD DATA SEQUENCE SQRVKKVISD IKPDYIFHLA AKSSVKDSWL NKKGTFSTNV FGTLHVLDAV DATA SEQUENCE RDSNLDCRIL TIGSSEEYGM ILPEESPVSE ENQLRPMSPY GVSKASVGML DATA SEQUENCE ARQYVKAYGM DIIHTRTFNH IGPGQSLGFV TQDFAKQIVD IEMEKQEPII DATA SEQUENCE KVGNLEAVRD FTDVRDIVQA YWLLSQYGKT GDVYNVCSGI GTRIQDVLDL DATA SEQUENCE LLAMANVKID TELNPLQLRP SEVPTLIGSN KRLKDSTGWK PRIPLEKSLF DATA SEQUENCE EILQSYRQA 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 0.000 176.465 176.300 0.274 0.000 1.140 1 M CA 0.000 55.453 55.300 0.255 0.000 0.988 1 M CB 0.000 32.694 32.600 0.158 0.000 1.302 2 R N 1.422 122.100 120.500 0.297 0.000 2.393 2 R HA 0.800 5.143 4.340 0.005 0.000 0.315 2 R C -1.459 175.083 176.300 0.403 0.000 0.952 2 R CA 0.102 56.395 56.100 0.322 0.000 0.842 2 R CB 1.854 32.288 30.300 0.223 0.000 1.163 2 R HN 0.230 nan 8.270 nan 0.000 0.450 3 A N 4.524 127.618 122.820 0.458 0.000 2.342 3 A HA 0.534 4.856 4.320 0.005 0.000 0.323 3 A C -1.575 176.276 177.584 0.445 0.000 1.125 3 A CA -0.724 51.616 52.037 0.505 0.000 0.785 3 A CB 1.393 20.733 19.000 0.566 0.000 1.221 3 A HN 0.610 nan 8.150 nan 0.000 0.463 4 L N 3.121 124.565 121.223 0.369 0.000 2.313 4 L HA 0.687 5.030 4.340 0.005 0.000 0.283 4 L C -1.077 175.996 176.870 0.338 0.000 1.013 4 L CA -0.204 54.819 54.840 0.306 0.000 0.816 4 L CB 0.922 43.077 42.059 0.159 0.000 1.236 4 L HN 0.568 nan 8.230 nan 0.000 0.419 5 I N 4.641 125.388 120.570 0.296 0.000 2.354 5 I HA 0.299 4.472 4.170 0.005 0.000 0.286 5 I C 0.320 176.563 176.117 0.208 0.000 1.007 5 I CA -0.546 60.916 61.300 0.270 0.000 1.167 5 I CB 1.623 39.732 38.000 0.182 0.000 1.320 5 I HN 0.699 nan 8.210 nan 0.000 0.458 6 T N 1.733 116.421 114.554 0.223 0.000 2.913 6 T HA 0.438 4.790 4.350 0.005 0.000 0.297 6 T C 1.072 175.855 174.700 0.137 0.000 1.029 6 T CA 0.134 62.353 62.100 0.199 0.000 1.104 6 T CB 1.446 70.499 68.868 0.309 0.000 0.964 6 T HN 1.052 nan 8.240 nan 0.000 0.532 7 G N 1.292 110.160 108.800 0.113 0.000 2.246 7 G HA2 -0.249 3.714 3.960 0.005 0.000 0.273 7 G HA3 -0.249 3.714 3.960 0.005 0.000 0.273 7 G C 0.638 175.590 174.900 0.086 0.000 1.055 7 G CA 0.149 45.301 45.100 0.087 0.000 0.851 7 G HN 1.139 nan 8.290 nan 0.000 0.500 8 V N -0.521 119.446 119.914 0.088 0.000 2.759 8 V HA 0.173 4.296 4.120 0.005 0.000 0.256 8 V C 2.631 178.759 176.094 0.056 0.000 1.080 8 V CA 2.791 65.134 62.300 0.071 0.000 1.101 8 V CB -0.161 31.704 31.823 0.070 0.000 0.698 8 V HN 1.187 nan 8.190 nan 0.000 0.477 9 A N -0.549 122.309 122.820 0.063 0.000 2.251 9 A HA 0.435 4.758 4.320 0.005 0.000 0.209 9 A C 1.398 179.031 177.584 0.082 0.000 1.187 9 A CA 0.628 52.699 52.037 0.057 0.000 0.823 9 A CB -0.652 18.379 19.000 0.052 0.000 0.846 9 A HN 0.594 nan 8.150 nan 0.000 0.486 10 G N -1.746 107.115 108.800 0.103 0.000 2.611 10 G HA2 0.279 4.242 3.960 0.005 0.000 0.273 10 G HA3 0.279 4.242 3.960 0.005 0.000 0.273 10 G C 0.674 175.703 174.900 0.214 0.000 1.305 10 G CA 0.009 45.200 45.100 0.151 0.000 1.010 10 G HN 0.197 nan 8.290 nan 0.000 0.509 11 F N -0.152 119.852 119.950 0.090 0.000 2.046 11 F HA -0.131 4.399 4.527 0.005 0.000 0.297 11 F C 2.587 178.516 175.800 0.214 0.000 1.123 11 F CA 1.933 60.010 58.000 0.129 0.000 1.199 11 F CB -0.642 38.400 39.000 0.070 0.000 0.972 11 F HN 0.033 nan 8.300 nan 0.000 0.474 12 V N 0.680 120.551 119.914 -0.072 0.000 2.379 12 V HA -0.134 3.989 4.120 0.005 0.000 0.245 12 V C 2.831 178.908 176.094 -0.027 0.000 1.044 12 V CA 1.666 63.840 62.300 -0.210 0.000 1.036 12 V CB -1.706 30.043 31.823 -0.123 0.000 0.664 12 V HN 0.558 nan 8.190 nan 0.000 0.453 13 G N 0.450 109.271 108.800 0.036 0.000 2.529 13 G HA2 -0.319 3.644 3.960 0.005 0.000 0.219 13 G HA3 -0.319 3.644 3.960 0.005 0.000 0.219 13 G C 1.631 176.536 174.900 0.008 0.000 1.177 13 G CA 1.285 46.408 45.100 0.037 0.000 0.773 13 G HN 0.502 nan 8.290 nan 0.000 0.573 14 K N -0.651 119.749 120.400 0.001 0.000 2.057 14 K HA -0.084 4.239 4.320 0.005 0.000 0.207 14 K C 2.288 178.803 176.600 -0.141 0.000 1.049 14 K CA 1.379 57.615 56.287 -0.084 0.000 0.931 14 K CB -0.341 32.080 32.500 -0.131 0.000 0.714 14 K HN 0.459 nan 8.250 nan 0.000 0.440 15 Y N 0.750 120.983 120.300 -0.112 0.000 2.242 15 Y HA -0.190 4.363 4.550 0.005 0.000 0.291 15 Y C 2.211 178.039 175.900 -0.120 0.000 1.137 15 Y CA 0.698 58.720 58.100 -0.131 0.000 1.181 15 Y CB -0.189 38.142 38.460 -0.215 0.000 0.989 15 Y HN 0.006 nan 8.280 nan 0.000 0.527 16 L N 0.119 121.350 121.223 0.013 0.000 2.027 16 L HA -0.129 4.214 4.340 0.005 0.000 0.206 16 L C 2.379 179.192 176.870 -0.094 0.000 1.074 16 L CA 1.974 56.774 54.840 -0.067 0.000 0.745 16 L CB -1.164 40.828 42.059 -0.111 0.000 0.898 16 L HN 0.131 nan 8.230 nan 0.000 0.433 17 A N -0.315 122.456 122.820 -0.081 0.000 1.883 17 A HA -0.298 4.025 4.320 0.005 0.000 0.217 17 A C 2.294 179.814 177.584 -0.107 0.000 1.186 17 A CA 1.987 53.968 52.037 -0.092 0.000 0.624 17 A CB -1.135 17.826 19.000 -0.065 0.000 0.822 17 A HN 0.703 nan 8.150 nan 0.000 0.444 18 N N -1.073 117.574 118.700 -0.088 0.000 2.069 18 N HA -0.282 4.461 4.740 0.005 0.000 0.191 18 N C 1.806 177.264 175.510 -0.087 0.000 1.031 18 N CA 2.062 55.059 53.050 -0.089 0.000 0.852 18 N CB -0.371 38.065 38.487 -0.086 0.000 1.018 18 N HN 0.689 nan 8.380 nan 0.000 0.423 19 H N 0.690 119.666 119.070 -0.157 0.000 2.353 19 H HA 0.059 4.618 4.556 0.005 0.000 0.300 19 H C 2.268 177.386 175.328 -0.351 0.000 1.090 19 H CA 1.524 57.450 56.048 -0.205 0.000 1.327 19 H CB -0.250 29.412 29.762 -0.167 0.000 1.383 19 H HN 0.177 nan 8.280 nan 0.000 0.508 20 L N -0.818 120.176 121.223 -0.381 0.000 2.093 20 L HA -0.147 4.196 4.340 0.005 0.000 0.208 20 L C 2.392 178.992 176.870 -0.450 0.000 1.085 20 L CA 1.591 56.098 54.840 -0.555 0.000 0.755 20 L CB -0.604 41.231 42.059 -0.373 0.000 0.904 20 L HN 0.316 nan 8.230 nan 0.000 0.435 21 T N -0.516 113.862 114.554 -0.292 0.000 2.833 21 T HA -0.182 4.171 4.350 0.005 0.000 0.269 21 T C 1.619 176.175 174.700 -0.240 0.000 1.054 21 T CA 1.268 63.236 62.100 -0.220 0.000 1.135 21 T CB -0.171 68.601 68.868 -0.159 0.000 0.869 21 T HN 0.430 nan 8.240 nan 0.000 0.466 22 E N 0.743 120.765 120.200 -0.297 0.000 2.427 22 E HA -0.036 4.317 4.350 0.005 0.000 0.196 22 E C 1.661 178.060 176.600 -0.335 0.000 1.028 22 E CA 0.462 56.695 56.400 -0.278 0.000 0.864 22 E CB 0.097 29.643 29.700 -0.258 0.000 0.813 22 E HN 0.409 nan 8.360 nan 0.000 0.514 23 Q N 0.192 119.697 119.800 -0.492 0.000 2.280 23 Q HA 0.102 4.445 4.340 0.005 0.000 0.202 23 Q C -0.329 175.504 176.000 -0.279 0.000 0.903 23 Q CA -0.016 55.500 55.803 -0.480 0.000 0.948 23 Q CB -0.181 27.958 28.738 -0.999 0.000 1.058 23 Q HN 0.327 nan 8.270 nan 0.000 0.493 24 N N -0.497 118.076 118.700 -0.212 0.000 2.747 24 N HA -0.140 4.603 4.740 0.005 0.000 0.249 24 N C -0.894 174.569 175.510 -0.079 0.000 1.107 24 N CA 0.058 53.041 53.050 -0.112 0.000 0.707 24 N CB -1.017 37.439 38.487 -0.051 0.000 1.054 24 N HN 0.003 nan 8.380 nan 0.000 0.555 25 V N 0.882 120.712 119.914 -0.140 0.000 2.509 25 V HA 0.145 4.268 4.120 0.005 0.000 0.284 25 V C 0.778 176.861 176.094 -0.019 0.000 1.047 25 V CA -0.368 61.906 62.300 -0.044 0.000 0.952 25 V CB 1.724 33.488 31.823 -0.098 0.000 0.988 25 V HN 0.147 nan 8.190 nan 0.000 0.469 26 E N 3.429 123.667 120.200 0.063 0.000 2.217 26 E HA 0.322 4.675 4.350 0.005 0.000 0.279 26 E C -1.180 175.460 176.600 0.067 0.000 1.068 26 E CA -0.322 56.099 56.400 0.034 0.000 0.882 26 E CB 1.066 30.830 29.700 0.107 0.000 1.039 26 E HN 0.514 nan 8.360 nan 0.000 0.418 27 V N 6.432 126.294 119.914 -0.088 0.000 2.398 27 V HA 0.338 4.461 4.120 0.005 0.000 0.286 27 V C -0.505 175.465 176.094 -0.206 0.000 1.026 27 V CA -0.473 61.811 62.300 -0.027 0.000 0.868 27 V CB 0.603 32.398 31.823 -0.047 0.000 0.982 27 V HN 0.548 nan 8.190 nan 0.000 0.443 28 F N 2.360 122.349 119.950 0.066 0.000 2.480 28 F HA 0.815 5.345 4.527 0.005 0.000 0.329 28 F C 0.764 176.606 175.800 0.071 0.000 1.091 28 F CA -0.435 57.601 58.000 0.060 0.000 0.972 28 F CB 2.241 41.281 39.000 0.067 0.000 1.150 28 F HN 0.577 nan 8.300 nan 0.000 0.467 29 G N 0.410 109.336 108.800 0.210 0.000 2.638 29 G HA2 0.578 4.541 3.960 0.005 0.000 0.302 29 G HA3 0.578 4.541 3.960 0.005 0.000 0.302 29 G C -1.301 173.684 174.900 0.141 0.000 1.365 29 G CA -0.855 44.336 45.100 0.153 0.000 0.987 29 G HN 0.647 nan 8.290 nan 0.000 0.495 30 T N -1.419 113.215 114.554 0.132 0.000 2.885 30 T HA 0.832 5.185 4.350 0.005 0.000 0.285 30 T C 0.094 174.853 174.700 0.097 0.000 1.019 30 T CA -0.235 61.934 62.100 0.114 0.000 1.010 30 T CB 1.758 70.697 68.868 0.118 0.000 1.022 30 T HN 1.598 nan 8.240 nan 0.000 0.466 31 S N 1.681 117.431 115.700 0.083 0.000 2.588 31 S HA 0.484 4.957 4.470 0.005 0.000 0.269 31 S C 0.384 175.025 174.600 0.068 0.000 1.157 31 S CA -1.261 56.984 58.200 0.075 0.000 0.824 31 S CB 1.746 64.985 63.200 0.064 0.000 1.126 31 S HN 0.760 nan 8.310 nan 0.000 0.464 32 R N 0.333 120.872 120.500 0.065 0.000 2.200 32 R HA 0.149 4.492 4.340 0.005 0.000 0.208 32 R C 1.074 177.404 176.300 0.049 0.000 1.033 32 R CA 0.848 56.983 56.100 0.058 0.000 1.000 32 R CB -0.907 29.430 30.300 0.060 0.000 0.906 32 R HN 0.865 nan 8.270 nan 0.000 0.462 33 N N 1.288 120.017 118.700 0.047 0.000 2.406 33 N HA 0.044 4.787 4.740 0.005 0.000 0.269 33 N C 0.536 176.067 175.510 0.035 0.000 1.210 33 N CA 0.626 53.700 53.050 0.039 0.000 0.966 33 N CB -0.599 37.911 38.487 0.038 0.000 1.293 33 N HN 0.503 nan 8.380 nan 0.000 0.491 34 N N -0.317 118.402 118.700 0.032 0.000 2.609 34 N HA 0.116 4.859 4.740 0.005 0.000 0.190 34 N C 1.515 177.040 175.510 0.024 0.000 1.157 34 N CA 1.524 54.592 53.050 0.030 0.000 0.918 34 N CB -0.381 38.123 38.487 0.028 0.000 0.978 34 N HN 0.973 nan 8.380 nan 0.000 0.448 35 E N -0.941 119.272 120.200 0.022 0.000 2.473 35 E HA 0.694 5.047 4.350 0.005 0.000 0.204 35 E C 1.106 177.715 176.600 0.014 0.000 0.994 35 E CA 0.268 56.677 56.400 0.016 0.000 0.945 35 E CB -0.300 29.409 29.700 0.014 0.000 0.990 35 E HN 0.977 nan 8.360 nan 0.000 0.493 36 A N 0.479 123.310 122.820 0.018 0.000 2.540 36 A HA 0.555 4.878 4.320 0.005 0.000 0.239 36 A C 0.566 178.155 177.584 0.008 0.000 1.061 36 A CA 0.769 52.815 52.037 0.015 0.000 0.758 36 A CB -0.227 18.787 19.000 0.023 0.000 0.991 36 A HN 0.929 nan 8.150 nan 0.000 0.502 37 K N 2.006 122.404 120.400 -0.002 0.000 2.464 37 K HA 0.759 5.082 4.320 0.005 0.000 0.253 37 K C -1.238 175.349 176.600 -0.023 0.000 0.933 37 K CA -0.453 55.827 56.287 -0.012 0.000 0.801 37 K CB 1.459 33.950 32.500 -0.014 0.000 1.271 37 K HN 0.798 nan 8.250 nan 0.000 0.430 38 L N 2.452 123.656 121.223 -0.032 0.000 2.422 38 L HA 0.527 4.870 4.340 0.005 0.000 0.264 38 L C -2.484 174.351 176.870 -0.058 0.000 0.984 38 L CA -2.298 52.514 54.840 -0.047 0.000 0.819 38 L CB 2.843 44.875 42.059 -0.045 0.000 1.330 38 L HN 0.527 nan 8.230 nan 0.000 0.410 39 P HA 0.169 nan 4.420 nan 0.000 0.267 39 P C -0.410 176.841 177.300 -0.081 0.000 1.209 39 P CA 0.224 63.282 63.100 -0.069 0.000 0.763 39 P CB 0.229 31.887 31.700 -0.070 0.000 0.816 40 N N -0.403 118.246 118.700 -0.085 0.000 2.782 40 N HA -0.120 4.623 4.740 0.005 0.000 0.251 40 N C -0.900 174.532 175.510 -0.131 0.000 1.101 40 N CA 0.413 53.401 53.050 -0.104 0.000 0.764 40 N CB -1.291 37.135 38.487 -0.102 0.000 1.122 40 N HN 0.125 nan 8.380 nan 0.000 0.561 41 V N 0.482 120.323 119.914 -0.122 0.000 2.495 41 V HA 0.263 4.386 4.120 0.005 0.000 0.298 41 V C 0.162 176.164 176.094 -0.153 0.000 1.031 41 V CA -0.762 61.456 62.300 -0.138 0.000 0.871 41 V CB 1.948 33.725 31.823 -0.077 0.000 0.988 41 V HN 0.017 nan 8.190 nan 0.000 0.432 42 E N 4.933 124.975 120.200 -0.263 0.000 2.129 42 E HA 0.288 4.641 4.350 0.005 0.000 0.283 42 E C -0.508 176.078 176.600 -0.024 0.000 1.080 42 E CA -0.227 56.057 56.400 -0.194 0.000 0.867 42 E CB 1.003 30.469 29.700 -0.391 0.000 1.056 42 E HN 0.417 nan 8.360 nan 0.000 0.404 43 M N 3.523 123.130 119.600 0.011 0.000 2.233 43 M HA 0.400 4.883 4.480 0.005 0.000 0.355 43 M C 0.058 176.406 176.300 0.081 0.000 1.191 43 M CA -0.588 54.742 55.300 0.050 0.000 1.101 43 M CB 0.469 33.086 32.600 0.028 0.000 1.592 43 M HN 0.311 nan 8.290 nan 0.000 0.461 44 I N 0.873 121.502 120.570 0.099 0.000 2.498 44 I HA 0.196 4.369 4.170 0.005 0.000 0.290 44 I C 0.201 176.364 176.117 0.077 0.000 1.032 44 I CA -0.359 60.999 61.300 0.097 0.000 1.073 44 I CB 2.193 40.267 38.000 0.123 0.000 1.251 44 I HN 0.600 nan 8.210 nan 0.000 0.426 45 S N 6.287 122.024 115.700 0.062 0.000 2.505 45 S HA 0.640 5.113 4.470 0.005 0.000 0.276 45 S C -0.794 173.840 174.600 0.057 0.000 1.274 45 S CA -0.126 58.106 58.200 0.055 0.000 1.053 45 S CB 0.110 63.337 63.200 0.044 0.000 0.919 45 S HN 0.444 nan 8.310 nan 0.000 0.490 46 L N 5.194 126.455 121.223 0.063 0.000 2.588 46 L HA 0.475 4.818 4.340 0.005 0.000 0.263 46 L C -1.533 175.383 176.870 0.076 0.000 0.935 46 L CA -0.356 54.523 54.840 0.066 0.000 0.891 46 L CB 2.125 44.229 42.059 0.075 0.000 1.318 46 L HN 0.582 nan 8.230 nan 0.000 0.409 47 D N 4.043 124.487 120.400 0.074 0.000 2.280 47 D HA 0.151 4.794 4.640 0.005 0.000 0.243 47 D C 1.064 177.433 176.300 0.114 0.000 1.129 47 D CA -0.142 53.911 54.000 0.089 0.000 0.848 47 D CB 1.508 42.355 40.800 0.077 0.000 1.107 47 D HN 0.668 nan 8.370 nan 0.000 0.471 48 I N 4.058 124.715 120.570 0.145 0.000 2.700 48 I HA -0.197 3.976 4.170 0.005 0.000 0.261 48 I C 1.870 178.166 176.117 0.298 0.000 1.219 48 I CA 0.926 62.346 61.300 0.199 0.000 1.463 48 I CB 0.123 38.255 38.000 0.219 0.000 1.092 48 I HN 0.482 nan 8.210 nan 0.000 0.452 49 M N -0.851 118.897 119.600 0.247 0.000 2.595 49 M HA 0.047 4.530 4.480 0.005 0.000 0.248 49 M C 0.519 176.937 176.300 0.197 0.000 1.119 49 M CA 0.475 55.966 55.300 0.317 0.000 1.079 49 M CB -1.087 31.647 32.600 0.224 0.000 1.472 49 M HN 0.096 nan 8.290 nan 0.000 0.501 50 D N 1.253 121.700 120.400 0.079 0.000 2.468 50 D HA 0.128 4.770 4.640 0.005 0.000 0.218 50 D C 1.066 177.264 176.300 -0.171 0.000 1.155 50 D CA 0.059 54.037 54.000 -0.036 0.000 0.924 50 D CB 0.854 41.654 40.800 0.000 0.000 1.029 50 D HN 0.216 nan 8.370 nan 0.000 0.515 51 S N 3.324 118.760 115.700 -0.440 0.000 2.368 51 S HA -0.232 4.241 4.470 0.005 0.000 0.225 51 S C 1.560 176.005 174.600 -0.259 0.000 1.030 51 S CA 0.723 58.526 58.200 -0.660 0.000 0.999 51 S CB -0.074 62.614 63.200 -0.854 0.000 0.844 51 S HN 0.367 nan 8.310 nan 0.000 0.459 52 Q N 1.109 120.804 119.800 -0.175 0.000 2.167 52 Q HA 0.098 4.440 4.340 0.005 0.000 0.202 52 Q C 2.291 178.250 176.000 -0.070 0.000 0.970 52 Q CA 1.237 56.979 55.803 -0.101 0.000 0.855 52 Q CB -0.490 28.202 28.738 -0.077 0.000 0.911 52 Q HN 0.717 nan 8.270 nan 0.000 0.438 53 R N 0.095 120.559 120.500 -0.059 0.000 2.090 53 R HA -0.049 4.294 4.340 0.005 0.000 0.228 53 R C 2.172 178.459 176.300 -0.022 0.000 1.110 53 R CA 0.707 56.790 56.100 -0.029 0.000 0.973 53 R CB 0.072 30.367 30.300 -0.009 0.000 0.869 53 R HN 0.047 nan 8.270 nan 0.000 0.440 54 V N 1.492 121.390 119.914 -0.027 0.000 2.287 54 V HA -0.297 3.826 4.120 0.005 0.000 0.248 54 V C 2.075 178.153 176.094 -0.027 0.000 1.053 54 V CA 2.039 64.335 62.300 -0.008 0.000 1.027 54 V CB -0.411 31.424 31.823 0.020 0.000 0.646 54 V HN 0.367 nan 8.190 nan 0.000 0.447 55 K N -0.185 120.188 120.400 -0.046 0.000 2.148 55 K HA -0.181 4.142 4.320 0.005 0.000 0.204 55 K C 2.289 178.863 176.600 -0.044 0.000 1.050 55 K CA 1.214 57.473 56.287 -0.047 0.000 0.942 55 K CB -0.168 32.299 32.500 -0.056 0.000 0.724 55 K HN 0.373 nan 8.250 nan 0.000 0.446 56 K N 0.991 121.367 120.400 -0.039 0.000 2.062 56 K HA -0.082 4.241 4.320 0.005 0.000 0.205 56 K C 1.961 178.541 176.600 -0.034 0.000 1.051 56 K CA 0.914 57.181 56.287 -0.034 0.000 0.941 56 K CB 0.122 32.607 32.500 -0.026 0.000 0.719 56 K HN -0.078 nan 8.250 nan 0.000 0.440 57 V N 1.644 121.542 119.914 -0.027 0.000 2.358 57 V HA -0.240 3.883 4.120 0.005 0.000 0.246 57 V C 2.286 178.345 176.094 -0.058 0.000 1.047 57 V CA 1.594 63.877 62.300 -0.028 0.000 1.035 57 V CB -0.248 31.575 31.823 0.000 0.000 0.658 57 V HN 0.303 nan 8.190 nan 0.000 0.452 58 I N -0.322 120.216 120.570 -0.053 0.000 2.252 58 I HA -0.206 3.967 4.170 0.005 0.000 0.245 58 I C 2.681 178.748 176.117 -0.084 0.000 1.102 58 I CA 1.655 62.912 61.300 -0.071 0.000 1.385 58 I CB -0.349 37.617 38.000 -0.057 0.000 1.064 58 I HN 0.300 nan 8.210 nan 0.000 0.414 59 S N 0.442 116.102 115.700 -0.068 0.000 2.382 59 S HA -0.213 4.260 4.470 0.005 0.000 0.228 59 S C 1.676 176.231 174.600 -0.074 0.000 1.027 59 S CA 1.763 59.924 58.200 -0.065 0.000 0.991 59 S CB -0.257 62.912 63.200 -0.052 0.000 0.823 59 S HN 0.367 nan 8.310 nan 0.000 0.469 60 D N 0.940 121.293 120.400 -0.078 0.000 2.103 60 D HA 0.043 4.686 4.640 0.005 0.000 0.199 60 D C 1.823 178.040 176.300 -0.139 0.000 0.978 60 D CA 1.110 55.060 54.000 -0.083 0.000 0.829 60 D CB -0.253 40.510 40.800 -0.061 0.000 0.981 60 D HN 0.464 nan 8.370 nan 0.000 0.464 61 I N 0.115 120.556 120.570 -0.214 0.000 2.584 61 I HA -0.070 4.103 4.170 0.005 0.000 0.255 61 I C 0.332 176.264 176.117 -0.308 0.000 1.145 61 I CA 0.270 61.322 61.300 -0.412 0.000 1.462 61 I CB -0.005 37.639 38.000 -0.594 0.000 1.102 61 I HN -0.126 nan 8.210 nan 0.000 0.433 62 K N 0.534 120.819 120.400 -0.192 0.000 3.257 62 K HA -0.144 4.178 4.320 0.005 0.000 0.270 62 K C -2.269 174.253 176.600 -0.131 0.000 0.984 62 K CA -0.240 55.967 56.287 -0.133 0.000 0.739 62 K CB -1.590 30.849 32.500 -0.102 0.000 1.351 62 K HN 0.300 nan 8.250 nan 0.000 0.463 63 P HA -0.010 nan 4.420 nan 0.000 0.272 63 P C -0.008 177.231 177.300 -0.102 0.000 1.223 63 P CA 0.033 63.084 63.100 -0.081 0.000 0.784 63 P CB 0.628 32.308 31.700 -0.034 0.000 0.923 64 D N 0.046 120.379 120.400 -0.113 0.000 2.249 64 D HA -0.014 4.629 4.640 0.005 0.000 0.205 64 D C 0.058 175.956 176.300 -0.671 0.000 0.962 64 D CA 1.593 55.372 54.000 -0.369 0.000 0.860 64 D CB 0.019 40.584 40.800 -0.390 0.000 0.955 64 D HN 0.441 nan 8.370 nan 0.000 0.505 65 Y N -0.302 120.001 120.300 0.005 0.000 2.477 65 Y HA 0.482 5.035 4.550 0.005 0.000 0.347 65 Y C -0.091 175.748 175.900 -0.102 0.000 0.981 65 Y CA -0.820 57.218 58.100 -0.103 0.000 1.033 65 Y CB 2.068 40.496 38.460 -0.053 0.000 1.245 65 Y HN -0.328 nan 8.280 nan 0.000 0.455 66 I N 3.619 124.134 120.570 -0.091 0.000 2.436 66 I HA 0.342 4.515 4.170 0.005 0.000 0.289 66 I C -1.371 174.623 176.117 -0.205 0.000 1.010 66 I CA -0.657 60.623 61.300 -0.033 0.000 1.098 66 I CB 1.377 39.366 38.000 -0.020 0.000 1.266 66 I HN 0.444 nan 8.210 nan 0.000 0.434 67 F N 4.415 124.442 119.950 0.129 0.000 2.334 67 F HA 0.237 4.767 4.527 0.005 0.000 0.367 67 F C 0.438 176.297 175.800 0.097 0.000 1.115 67 F CA -0.640 57.403 58.000 0.073 0.000 1.116 67 F CB 0.389 39.431 39.000 0.071 0.000 1.230 67 F HN 0.441 nan 8.300 nan 0.000 0.484 68 H N 4.424 123.538 119.070 0.072 0.000 2.908 68 H HA 0.331 4.890 4.556 0.005 0.000 0.269 68 H C 0.015 175.369 175.328 0.043 0.000 1.303 68 H CA -0.394 55.682 56.048 0.047 0.000 1.341 68 H CB 0.467 30.228 29.762 -0.001 0.000 1.519 68 H HN 0.524 nan 8.280 nan 0.000 0.505 69 L N 3.371 124.521 121.223 -0.121 0.000 2.590 69 L HA 0.386 4.729 4.340 0.005 0.000 0.227 69 L C 1.126 177.893 176.870 -0.172 0.000 1.099 69 L CA 0.472 55.232 54.840 -0.133 0.000 0.872 69 L CB -0.559 41.510 42.059 0.017 0.000 1.088 69 L HN 0.646 nan 8.230 nan 0.000 0.479 70 A N 0.454 123.149 122.820 -0.209 0.000 2.491 70 A HA 0.630 4.953 4.320 0.005 0.000 0.261 70 A C 0.333 177.845 177.584 -0.120 0.000 1.101 70 A CA 0.736 52.731 52.037 -0.069 0.000 0.772 70 A CB -0.342 18.707 19.000 0.081 0.000 1.043 70 A HN 0.325 nan 8.150 nan 0.000 0.501 71 A N 3.119 125.930 122.820 -0.014 0.000 2.567 71 A HA 0.621 4.944 4.320 0.005 0.000 0.291 71 A C -1.075 176.552 177.584 0.073 0.000 1.048 71 A CA -0.886 51.158 52.037 0.013 0.000 0.661 71 A CB 0.817 19.819 19.000 0.003 0.000 1.288 71 A HN 0.550 nan 8.150 nan 0.000 0.424 72 K N 1.794 122.247 120.400 0.087 0.000 2.284 72 K HA 0.320 4.643 4.320 0.005 0.000 0.287 72 K C 0.932 177.655 176.600 0.205 0.000 1.081 72 K CA 0.470 56.825 56.287 0.113 0.000 0.910 72 K CB 1.123 33.664 32.500 0.068 0.000 1.088 72 K HN 0.804 nan 8.250 nan 0.000 0.478 73 S N 0.290 116.103 115.700 0.189 0.000 2.535 73 S HA -0.000 4.473 4.470 0.005 0.000 0.214 73 S C 0.899 175.502 174.600 0.005 0.000 0.980 73 S CA -0.305 58.007 58.200 0.187 0.000 0.907 73 S CB 0.324 63.651 63.200 0.211 0.000 0.790 73 S HN 0.333 nan 8.310 nan 0.000 0.510 74 S N 1.228 116.938 115.700 0.018 0.000 2.448 74 S HA 0.372 4.845 4.470 0.005 0.000 0.279 74 S C 1.123 175.542 174.600 -0.302 0.000 1.195 74 S CA -0.634 57.486 58.200 -0.135 0.000 1.051 74 S CB 0.730 63.816 63.200 -0.189 0.000 0.948 74 S HN 0.216 nan 8.310 nan 0.000 0.493 75 V N 6.748 126.448 119.914 -0.356 0.000 2.307 75 V HA -0.121 4.002 4.120 0.005 0.000 0.245 75 V C 2.571 178.645 176.094 -0.033 0.000 1.045 75 V CA 2.085 64.238 62.300 -0.246 0.000 1.024 75 V CB -0.684 31.053 31.823 -0.143 0.000 0.651 75 V HN 0.926 nan 8.190 nan 0.000 0.449 76 K N 0.141 120.526 120.400 -0.025 0.000 2.044 76 K HA -0.257 4.066 4.320 0.005 0.000 0.210 76 K C 1.713 178.376 176.600 0.105 0.000 1.049 76 K CA 2.198 58.531 56.287 0.075 0.000 0.927 76 K CB -0.237 32.221 32.500 -0.070 0.000 0.713 76 K HN 0.437 nan 8.250 nan 0.000 0.443 77 D N -0.131 120.257 120.400 -0.019 0.000 2.317 77 D HA -0.081 4.562 4.640 0.005 0.000 0.211 77 D C 1.875 178.176 176.300 0.001 0.000 0.966 77 D CA 1.132 55.129 54.000 -0.005 0.000 0.876 77 D CB 0.046 40.818 40.800 -0.046 0.000 0.927 77 D HN 0.357 nan 8.370 nan 0.000 0.519 78 S N -0.800 114.865 115.700 -0.059 0.000 2.447 78 S HA -0.160 4.313 4.470 0.005 0.000 0.233 78 S C 1.915 176.396 174.600 -0.198 0.000 1.006 78 S CA 0.268 58.369 58.200 -0.165 0.000 0.957 78 S CB -0.720 62.335 63.200 -0.242 0.000 0.773 78 S HN 0.350 nan 8.310 nan 0.000 0.507 79 W N 1.329 122.605 121.300 -0.040 0.000 2.388 79 W HA 0.238 4.900 4.660 0.004 0.000 0.294 79 W C 2.141 178.651 176.519 -0.015 0.000 1.212 79 W CA 0.239 57.569 57.345 -0.024 0.000 1.271 79 W CB -0.215 29.231 29.460 -0.023 0.000 1.126 79 W HN 0.276 nan 8.180 nan 0.000 0.535 80 L N -0.399 120.939 121.223 0.192 0.000 2.127 80 L HA 0.007 4.350 4.340 0.005 0.000 0.203 80 L C 0.559 177.469 176.870 0.066 0.000 1.080 80 L CA 0.843 55.752 54.840 0.114 0.000 0.768 80 L CB -0.488 41.618 42.059 0.079 0.000 0.924 80 L HN -0.147 nan 8.230 nan 0.000 0.444 81 N N 0.425 119.144 118.700 0.031 0.000 2.990 81 N HA 0.129 4.872 4.740 0.005 0.000 0.288 81 N C 0.405 175.900 175.510 -0.026 0.000 1.624 81 N CA -0.070 52.987 53.050 0.012 0.000 0.961 81 N CB 1.004 39.497 38.487 0.009 0.000 1.259 81 N HN 0.223 nan 8.380 nan 0.000 0.489 82 K N 0.979 121.368 120.400 -0.017 0.000 2.009 82 K HA -0.119 4.204 4.320 0.005 0.000 0.210 82 K C 1.480 178.105 176.600 0.040 0.000 1.049 82 K CA 1.254 57.503 56.287 -0.064 0.000 0.929 82 K CB 0.229 32.745 32.500 0.027 0.000 0.714 82 K HN 0.219 nan 8.250 nan 0.000 0.440 83 K N 0.185 120.659 120.400 0.123 0.000 2.057 83 K HA -0.098 4.225 4.320 0.005 0.000 0.207 83 K C 2.353 178.997 176.600 0.073 0.000 1.049 83 K CA 1.341 57.722 56.287 0.156 0.000 0.931 83 K CB -0.309 32.252 32.500 0.101 0.000 0.714 83 K HN 0.295 nan 8.250 nan 0.000 0.440 84 G N 0.530 109.347 108.800 0.029 0.000 2.422 84 G HA2 -0.228 3.735 3.960 0.005 0.000 0.218 84 G HA3 -0.228 3.735 3.960 0.005 0.000 0.218 84 G C 1.458 176.336 174.900 -0.036 0.000 1.146 84 G CA 1.220 46.323 45.100 0.005 0.000 0.769 84 G HN 0.211 nan 8.290 nan 0.000 0.547 85 T N 1.076 115.581 114.554 -0.083 0.000 2.674 85 T HA -0.063 4.290 4.350 0.005 0.000 0.265 85 T C 2.025 176.606 174.700 -0.198 0.000 1.039 85 T CA 1.009 63.021 62.100 -0.146 0.000 1.150 85 T CB -0.329 68.406 68.868 -0.222 0.000 0.864 85 T HN 0.143 nan 8.240 nan 0.000 0.427 86 F N 2.355 122.183 119.950 -0.203 0.000 2.043 86 F HA -0.198 4.332 4.527 0.004 0.000 0.297 86 F C 2.954 178.448 175.800 -0.509 0.000 1.121 86 F CA 1.555 59.366 58.000 -0.315 0.000 1.199 86 F CB -1.198 37.620 39.000 -0.303 0.000 0.968 86 F HN 0.207 nan 8.300 nan 0.000 0.478 87 S N -1.013 114.486 115.700 -0.336 0.000 2.351 87 S HA -0.243 4.230 4.470 0.005 0.000 0.220 87 S C 2.066 176.461 174.600 -0.341 0.000 1.035 87 S CA 1.951 59.729 58.200 -0.703 0.000 1.031 87 S CB -1.397 61.637 63.200 -0.277 0.000 0.928 87 S HN 0.386 nan 8.310 nan 0.000 0.433 88 T N 3.050 117.530 114.554 -0.123 0.000 2.665 88 T HA -0.117 4.235 4.350 0.005 0.000 0.268 88 T C 1.802 176.483 174.700 -0.032 0.000 1.035 88 T CA 1.858 63.941 62.100 -0.027 0.000 1.151 88 T CB -0.702 68.171 68.868 0.008 0.000 0.862 88 T HN 0.449 nan 8.240 nan 0.000 0.438 89 N N 0.444 119.096 118.700 -0.079 0.000 2.173 89 N HA -0.001 4.742 4.740 0.005 0.000 0.184 89 N C 2.006 177.487 175.510 -0.048 0.000 1.025 89 N CA 0.736 53.749 53.050 -0.062 0.000 0.852 89 N CB -0.711 37.700 38.487 -0.127 0.000 0.998 89 N HN 0.229 nan 8.380 nan 0.000 0.427 90 V N 0.684 120.528 119.914 -0.117 0.000 2.302 90 V HA -0.080 4.043 4.120 0.005 0.000 0.243 90 V C 1.832 177.957 176.094 0.050 0.000 1.036 90 V CA 1.193 63.458 62.300 -0.059 0.000 1.020 90 V CB -0.593 31.181 31.823 -0.082 0.000 0.657 90 V HN 0.062 nan 8.190 nan 0.000 0.453 91 F N 1.756 121.635 119.950 -0.119 0.000 2.206 91 F HA 0.134 4.663 4.527 0.004 0.000 0.298 91 F C 2.474 177.928 175.800 -0.576 0.000 1.090 91 F CA 0.689 58.501 58.000 -0.313 0.000 1.323 91 F CB -1.818 37.029 39.000 -0.256 0.000 1.028 91 F HN 0.189 nan 8.300 nan 0.000 0.492 92 G N -0.330 108.400 108.800 -0.116 0.000 2.440 92 G HA2 -0.252 3.711 3.960 0.005 0.000 0.218 92 G HA3 -0.252 3.711 3.960 0.005 0.000 0.218 92 G C 1.753 176.613 174.900 -0.068 0.000 1.154 92 G CA 1.667 46.746 45.100 -0.035 0.000 0.767 92 G HN 0.320 nan 8.290 nan 0.000 0.552 93 T N 1.354 115.908 114.554 0.001 0.000 2.708 93 T HA -0.045 4.308 4.350 0.005 0.000 0.266 93 T C 2.436 176.999 174.700 -0.227 0.000 1.037 93 T CA 1.000 63.018 62.100 -0.137 0.000 1.146 93 T CB -0.250 68.620 68.868 0.004 0.000 0.865 93 T HN 0.159 nan 8.240 nan 0.000 0.435 94 L N 0.129 121.253 121.223 -0.164 0.000 2.042 94 L HA -0.190 4.153 4.340 0.005 0.000 0.210 94 L C 2.509 179.350 176.870 -0.049 0.000 1.076 94 L CA 1.721 56.477 54.840 -0.140 0.000 0.749 94 L CB -0.723 41.317 42.059 -0.032 0.000 0.893 94 L HN 0.503 nan 8.230 nan 0.000 0.432 95 H N -1.538 117.505 119.070 -0.046 0.000 2.387 95 H HA -0.147 4.412 4.556 0.005 0.000 0.299 95 H C 2.323 177.588 175.328 -0.105 0.000 1.090 95 H CA 1.047 57.064 56.048 -0.052 0.000 1.332 95 H CB 0.077 29.831 29.762 -0.013 0.000 1.386 95 H HN 0.099 nan 8.280 nan 0.000 0.516 96 V N 1.195 121.062 119.914 -0.078 0.000 2.295 96 V HA -0.241 3.882 4.120 0.005 0.000 0.246 96 V C 2.437 178.439 176.094 -0.155 0.000 1.049 96 V CA 1.531 63.724 62.300 -0.179 0.000 1.024 96 V CB -0.485 31.081 31.823 -0.428 0.000 0.648 96 V HN 0.354 nan 8.190 nan 0.000 0.447 97 L N -0.247 120.848 121.223 -0.214 0.000 2.046 97 L HA -0.175 4.168 4.340 0.005 0.000 0.208 97 L C 2.375 179.218 176.870 -0.044 0.000 1.077 97 L CA 1.596 56.305 54.840 -0.219 0.000 0.747 97 L CB -0.806 40.878 42.059 -0.625 0.000 0.896 97 L HN 0.337 nan 8.230 nan 0.000 0.432 98 D N 0.252 120.653 120.400 0.002 0.000 2.144 98 D HA -0.117 4.526 4.640 0.005 0.000 0.200 98 D C 2.245 178.538 176.300 -0.012 0.000 0.978 98 D CA 1.354 55.383 54.000 0.047 0.000 0.833 98 D CB 0.001 40.839 40.800 0.064 0.000 0.961 98 D HN 0.281 nan 8.370 nan 0.000 0.470 99 A N 0.649 123.455 122.820 -0.024 0.000 1.883 99 A HA -0.171 4.152 4.320 0.005 0.000 0.217 99 A C 2.509 180.065 177.584 -0.047 0.000 1.186 99 A CA 1.403 53.416 52.037 -0.040 0.000 0.624 99 A CB -0.783 18.192 19.000 -0.042 0.000 0.822 99 A HN 0.163 nan 8.150 nan 0.000 0.444 100 V N -0.324 119.561 119.914 -0.048 0.000 2.427 100 V HA -0.222 3.901 4.120 0.005 0.000 0.248 100 V C 2.573 178.643 176.094 -0.040 0.000 1.051 100 V CA 2.146 64.417 62.300 -0.047 0.000 1.048 100 V CB -0.827 30.967 31.823 -0.048 0.000 0.666 100 V HN 0.625 nan 8.190 nan 0.000 0.456 101 R N 0.322 120.801 120.500 -0.034 0.000 2.088 101 R HA -0.244 4.099 4.340 0.005 0.000 0.232 101 R C 2.200 178.452 176.300 -0.080 0.000 1.136 101 R CA 2.412 58.468 56.100 -0.073 0.000 0.926 101 R CB -0.547 29.675 30.300 -0.131 0.000 0.837 101 R HN 0.498 nan 8.270 nan 0.000 0.429 102 D N -0.682 119.675 120.400 -0.073 0.000 2.228 102 D HA -0.098 4.545 4.640 0.005 0.000 0.203 102 D C 1.313 177.579 176.300 -0.058 0.000 0.988 102 D CA 1.337 55.297 54.000 -0.067 0.000 0.864 102 D CB 0.061 40.826 40.800 -0.059 0.000 0.928 102 D HN 0.133 nan 8.370 nan 0.000 0.469 103 S N -0.721 114.946 115.700 -0.055 0.000 2.535 103 S HA 0.003 4.476 4.470 0.005 0.000 0.214 103 S C 0.458 175.028 174.600 -0.049 0.000 0.980 103 S CA 0.080 58.249 58.200 -0.052 0.000 0.907 103 S CB -0.020 63.147 63.200 -0.055 0.000 0.790 103 S HN 0.324 nan 8.310 nan 0.000 0.510 104 N N 1.481 120.151 118.700 -0.050 0.000 2.725 104 N HA -0.170 4.572 4.740 0.005 0.000 0.251 104 N C -0.803 174.681 175.510 -0.044 0.000 1.031 104 N CA 0.300 53.323 53.050 -0.044 0.000 0.720 104 N CB -1.909 36.555 38.487 -0.039 0.000 0.930 104 N HN 0.410 nan 8.380 nan 0.000 0.543 105 L N 0.122 121.315 121.223 -0.050 0.000 2.350 105 L HA 0.209 4.552 4.340 0.005 0.000 0.275 105 L C 0.855 177.687 176.870 -0.064 0.000 1.099 105 L CA -0.626 54.178 54.840 -0.060 0.000 0.808 105 L CB 0.687 42.703 42.059 -0.072 0.000 1.149 105 L HN 0.180 nan 8.230 nan 0.000 0.442 106 D N 2.320 122.677 120.400 -0.073 0.000 2.551 106 D HA 0.135 4.778 4.640 0.005 0.000 0.223 106 D C -0.952 175.268 176.300 -0.133 0.000 1.144 106 D CA 0.028 53.977 54.000 -0.086 0.000 1.025 106 D CB 0.102 40.856 40.800 -0.075 0.000 1.085 106 D HN 0.371 nan 8.370 nan 0.000 0.506 107 C N 4.309 123.529 119.300 -0.134 0.000 2.609 107 C HA 0.626 5.089 4.460 0.005 0.000 0.313 107 C C -0.621 174.269 174.990 -0.166 0.000 1.175 107 C CA -1.026 57.881 59.018 -0.184 0.000 1.434 107 C CB 1.023 28.681 27.740 -0.137 0.000 2.005 107 C HN 0.651 nan 8.230 nan 0.000 0.471 108 R N 4.788 125.155 120.500 -0.222 0.000 2.312 108 R HA 0.750 5.093 4.340 0.005 0.000 0.311 108 R C -1.216 175.005 176.300 -0.131 0.000 1.004 108 R CA -0.364 55.657 56.100 -0.132 0.000 0.902 108 R CB 0.613 30.867 30.300 -0.078 0.000 1.073 108 R HN 0.782 nan 8.270 nan 0.000 0.457 109 I N 4.975 125.479 120.570 -0.111 0.000 2.377 109 I HA 0.249 4.422 4.170 0.005 0.000 0.293 109 I C -0.743 175.291 176.117 -0.138 0.000 0.987 109 I CA -0.999 60.221 61.300 -0.132 0.000 1.185 109 I CB 1.797 39.742 38.000 -0.092 0.000 1.341 109 I HN 0.479 nan 8.210 nan 0.000 0.455 110 L N 7.013 128.106 121.223 -0.218 0.000 2.262 110 L HA 0.454 4.797 4.340 0.005 0.000 0.288 110 L C 0.280 177.097 176.870 -0.089 0.000 1.035 110 L CA 0.055 54.787 54.840 -0.179 0.000 0.820 110 L CB 1.110 43.001 42.059 -0.281 0.000 1.204 110 L HN 0.711 nan 8.230 nan 0.000 0.424 111 T N 3.278 117.821 114.554 -0.018 0.000 2.845 111 T HA 0.544 4.897 4.350 0.005 0.000 0.288 111 T C 0.027 174.674 174.700 -0.090 0.000 0.980 111 T CA -0.748 61.389 62.100 0.063 0.000 1.071 111 T CB 0.984 69.978 68.868 0.209 0.000 0.941 111 T HN 0.315 nan 8.240 nan 0.000 0.487 112 I N 3.413 123.905 120.570 -0.130 0.000 2.297 112 I HA 0.450 4.623 4.170 0.005 0.000 0.291 112 I C 1.005 177.004 176.117 -0.196 0.000 1.033 112 I CA -0.303 60.848 61.300 -0.249 0.000 1.253 112 I CB 0.238 38.105 38.000 -0.223 0.000 1.396 112 I HN 0.980 nan 8.210 nan 0.000 0.476 113 G N 4.096 112.656 108.800 -0.401 0.000 2.828 113 G HA2 0.611 4.574 3.960 0.005 0.000 0.244 113 G HA3 0.611 4.574 3.960 0.005 0.000 0.244 113 G C -0.877 173.925 174.900 -0.162 0.000 1.365 113 G CA -0.385 44.572 45.100 -0.239 0.000 1.041 113 G HN 0.512 nan 8.290 nan 0.000 0.560 114 S N -2.250 113.363 115.700 -0.144 0.000 2.564 114 S HA 0.419 4.892 4.470 0.005 0.000 0.274 114 S C 1.266 175.707 174.600 -0.265 0.000 1.124 114 S CA 0.439 58.571 58.200 -0.114 0.000 0.869 114 S CB 1.519 64.751 63.200 0.054 0.000 1.105 114 S HN 1.228 nan 8.310 nan 0.000 0.472 115 S N 1.986 117.415 115.700 -0.452 0.000 2.469 115 S HA -0.056 4.417 4.470 0.005 0.000 0.238 115 S C 1.068 175.527 174.600 -0.236 0.000 0.998 115 S CA 0.831 58.625 58.200 -0.676 0.000 0.957 115 S CB -0.425 61.786 63.200 -1.648 0.000 0.764 115 S HN 0.746 nan 8.310 nan 0.000 0.514 116 E N 1.516 121.644 120.200 -0.121 0.000 2.401 116 E HA -0.105 4.248 4.350 0.005 0.000 0.199 116 E C 1.723 178.277 176.600 -0.076 0.000 1.023 116 E CA 0.789 57.181 56.400 -0.013 0.000 0.859 116 E CB -0.203 29.585 29.700 0.147 0.000 0.780 116 E HN 0.797 nan 8.360 nan 0.000 0.523 117 E N -0.293 119.788 120.200 -0.198 0.000 2.150 117 E HA -0.164 4.189 4.350 0.005 0.000 0.193 117 E C 1.599 178.068 176.600 -0.218 0.000 0.985 117 E CA 0.792 57.040 56.400 -0.254 0.000 0.814 117 E CB -0.129 29.353 29.700 -0.364 0.000 0.752 117 E HN 0.329 nan 8.360 nan 0.000 0.466 118 Y N 0.356 120.626 120.300 -0.050 0.000 2.184 118 Y HA -0.050 4.503 4.550 0.005 0.000 0.290 118 Y C 2.024 177.924 175.900 0.000 0.000 1.129 118 Y CA 1.000 59.092 58.100 -0.014 0.000 1.144 118 Y CB -0.778 37.681 38.460 -0.002 0.000 0.995 118 Y HN 0.145 nan 8.280 nan 0.000 0.513 119 G N 0.721 109.615 108.800 0.155 0.000 2.565 119 G HA2 -0.413 3.550 3.960 0.005 0.000 0.295 119 G HA3 -0.413 3.550 3.960 0.005 0.000 0.295 119 G C 0.155 175.125 174.900 0.116 0.000 1.165 119 G CA 0.227 45.393 45.100 0.110 0.000 0.977 119 G HN 0.231 nan 8.290 nan 0.000 0.546 120 M N 1.797 121.457 119.600 0.100 0.000 2.194 120 M HA 0.546 5.029 4.480 0.005 0.000 0.347 120 M C -0.265 176.084 176.300 0.082 0.000 1.439 120 M CA -0.236 55.115 55.300 0.084 0.000 1.131 120 M CB 0.203 32.846 32.600 0.073 0.000 1.733 120 M HN 0.372 nan 8.290 nan 0.000 0.467 121 I N 7.033 127.644 120.570 0.069 0.000 2.336 121 I HA 0.249 4.422 4.170 0.005 0.000 0.292 121 I C -0.264 175.874 176.117 0.035 0.000 0.991 121 I CA -0.662 60.666 61.300 0.046 0.000 1.227 121 I CB 0.661 38.678 38.000 0.030 0.000 1.366 121 I HN 0.690 nan 8.210 nan 0.000 0.466 122 L N 8.277 129.518 121.223 0.029 0.000 2.485 122 L HA 0.101 4.444 4.340 0.005 0.000 0.275 122 L C -1.096 175.784 176.870 0.017 0.000 1.207 122 L CA -1.186 53.669 54.840 0.024 0.000 0.855 122 L CB -0.050 42.023 42.059 0.022 0.000 1.114 122 L HN 0.343 nan 8.230 nan 0.000 0.485 123 P HA -0.225 nan 4.420 nan 0.000 0.216 123 P C 1.210 178.515 177.300 0.008 0.000 1.150 123 P CA 1.234 64.343 63.100 0.014 0.000 0.843 123 P CB 0.023 31.732 31.700 0.016 0.000 0.787 124 E N 0.267 120.472 120.200 0.008 0.000 2.338 124 E HA -0.192 4.160 4.350 0.005 0.000 0.197 124 E C 1.256 177.856 176.600 -0.001 0.000 1.007 124 E CA 1.145 57.547 56.400 0.004 0.000 0.849 124 E CB -0.743 28.961 29.700 0.007 0.000 0.774 124 E HN 0.422 nan 8.360 nan 0.000 0.506 125 E N 0.744 120.942 120.200 -0.004 0.000 2.447 125 E HA 0.069 4.422 4.350 0.005 0.000 0.195 125 E C 0.335 176.915 176.600 -0.034 0.000 1.028 125 E CA -0.123 56.267 56.400 -0.017 0.000 0.876 125 E CB 0.496 30.187 29.700 -0.015 0.000 0.885 125 E HN -0.008 nan 8.360 nan 0.000 0.500 126 S N 1.521 117.207 115.700 -0.024 0.000 2.554 126 S HA 0.279 4.752 4.470 0.005 0.000 0.278 126 S C -2.380 172.204 174.600 -0.028 0.000 1.242 126 S CA -1.718 56.465 58.200 -0.029 0.000 1.051 126 S CB 0.599 63.793 63.200 -0.009 0.000 0.986 126 S HN -0.145 nan 8.310 nan 0.000 0.502 127 P HA 0.163 nan 4.420 nan 0.000 0.271 127 P C -0.848 176.396 177.300 -0.093 0.000 1.216 127 P CA -0.563 62.496 63.100 -0.068 0.000 0.776 127 P CB 0.302 31.953 31.700 -0.082 0.000 0.881 128 V N 0.673 120.504 119.914 -0.138 0.000 2.614 128 V HA 0.453 4.576 4.120 0.005 0.000 0.291 128 V C 0.459 176.445 176.094 -0.181 0.000 1.049 128 V CA -0.465 61.698 62.300 -0.228 0.000 1.038 128 V CB 0.477 31.974 31.823 -0.543 0.000 0.980 128 V HN 0.684 nan 8.190 nan 0.000 0.481 129 S N 1.964 117.599 115.700 -0.109 0.000 2.722 129 S HA 0.493 4.965 4.470 0.005 0.000 0.292 129 S C 0.532 175.178 174.600 0.077 0.000 1.135 129 S CA -0.440 57.754 58.200 -0.010 0.000 1.003 129 S CB 1.651 64.852 63.200 0.002 0.000 1.067 129 S HN 0.722 nan 8.310 nan 0.000 0.546 130 E N 0.427 120.705 120.200 0.131 0.000 2.338 130 E HA -0.027 4.326 4.350 0.005 0.000 0.197 130 E C 1.136 177.840 176.600 0.173 0.000 1.007 130 E CA 0.957 57.481 56.400 0.208 0.000 0.849 130 E CB -0.192 29.561 29.700 0.088 0.000 0.774 130 E HN 0.760 nan 8.360 nan 0.000 0.506 131 E N 0.244 120.509 120.200 0.108 0.000 2.478 131 E HA 0.023 4.376 4.350 0.005 0.000 0.194 131 E C 0.228 176.892 176.600 0.107 0.000 1.045 131 E CA -0.105 56.343 56.400 0.080 0.000 0.868 131 E CB 0.068 29.792 29.700 0.041 0.000 0.885 131 E HN 0.130 nan 8.360 nan 0.000 0.505 132 N N 1.954 120.749 118.700 0.159 0.000 2.454 132 N HA -0.090 4.653 4.740 0.005 0.000 0.254 132 N C -0.156 175.480 175.510 0.209 0.000 1.228 132 N CA 0.127 53.270 53.050 0.155 0.000 0.900 132 N CB 0.566 39.106 38.487 0.087 0.000 1.089 132 N HN 0.122 nan 8.380 nan 0.000 0.449 133 Q N 2.284 122.168 119.800 0.140 0.000 2.315 133 Q HA 0.035 4.378 4.340 0.005 0.000 0.289 133 Q C -0.560 175.537 176.000 0.162 0.000 1.044 133 Q CA 0.277 56.150 55.803 0.116 0.000 0.920 133 Q CB 0.535 29.321 28.738 0.080 0.000 1.214 133 Q HN 0.468 nan 8.270 nan 0.000 0.392 134 L N 5.619 126.894 121.223 0.088 0.000 2.260 134 L HA 0.355 4.698 4.340 0.005 0.000 0.289 134 L C 0.203 177.100 176.870 0.045 0.000 1.057 134 L CA -0.067 54.800 54.840 0.044 0.000 0.811 134 L CB 0.523 42.555 42.059 -0.045 0.000 1.184 134 L HN 0.681 nan 8.230 nan 0.000 0.429 135 R N 3.257 123.797 120.500 0.067 0.000 2.782 135 R HA 0.284 4.627 4.340 0.005 0.000 0.293 135 R C -2.554 173.777 176.300 0.052 0.000 1.333 135 R CA -1.755 54.380 56.100 0.057 0.000 1.479 135 R CB 0.554 30.897 30.300 0.072 0.000 1.306 135 R HN 0.337 nan 8.270 nan 0.000 0.654 136 P HA 0.004 nan 4.420 nan 0.000 0.265 136 P C 0.419 177.741 177.300 0.037 0.000 1.187 136 P CA 0.516 63.622 63.100 0.010 0.000 0.766 136 P CB 0.723 32.400 31.700 -0.038 0.000 0.820 137 M N 0.128 119.766 119.600 0.064 0.000 2.367 137 M HA 0.059 4.542 4.480 0.005 0.000 0.256 137 M C 0.626 177.012 176.300 0.143 0.000 1.091 137 M CA 0.372 55.749 55.300 0.128 0.000 1.049 137 M CB 0.205 32.905 32.600 0.167 0.000 1.406 137 M HN 0.348 nan 8.290 nan 0.000 0.498 138 S N -0.955 114.732 115.700 -0.021 0.000 2.607 138 S HA 0.494 4.967 4.470 0.005 0.000 0.303 138 S C -2.423 171.881 174.600 -0.494 0.000 1.086 138 S CA -1.369 56.616 58.200 -0.357 0.000 0.995 138 S CB 1.820 64.923 63.200 -0.163 0.000 1.084 138 S HN -0.211 nan 8.310 nan 0.000 0.507 139 P HA -0.095 nan 4.420 nan 0.000 0.216 139 P C 1.107 178.037 177.300 -0.616 0.000 1.150 139 P CA 0.920 63.628 63.100 -0.652 0.000 0.837 139 P CB -0.184 31.090 31.700 -0.709 0.000 0.786 140 Y N 0.907 120.864 120.300 -0.571 0.000 2.114 140 Y HA -0.202 4.351 4.550 0.004 0.000 0.282 140 Y C 2.439 178.162 175.900 -0.296 0.000 1.165 140 Y CA 2.221 60.083 58.100 -0.398 0.000 1.148 140 Y CB -1.181 37.123 38.460 -0.261 0.000 0.972 140 Y HN -0.112 nan 8.280 nan 0.000 0.504 141 G N -0.508 108.169 108.800 -0.205 0.000 2.440 141 G HA2 -0.253 3.710 3.960 0.005 0.000 0.218 141 G HA3 -0.253 3.710 3.960 0.005 0.000 0.218 141 G C 1.693 176.450 174.900 -0.237 0.000 1.154 141 G CA 1.491 46.468 45.100 -0.206 0.000 0.767 141 G HN 0.392 nan 8.290 nan 0.000 0.552 142 V N 1.827 121.614 119.914 -0.211 0.000 2.343 142 V HA -0.210 3.913 4.120 0.005 0.000 0.247 142 V C 3.276 179.344 176.094 -0.044 0.000 1.051 142 V CA 2.341 64.603 62.300 -0.065 0.000 1.036 142 V CB -0.573 31.314 31.823 0.107 0.000 0.654 142 V HN 0.638 nan 8.190 nan 0.000 0.451 143 S N 0.118 115.647 115.700 -0.285 0.000 2.359 143 S HA -0.250 4.223 4.470 0.005 0.000 0.224 143 S C 2.005 176.468 174.600 -0.229 0.000 1.035 143 S CA 1.263 59.333 58.200 -0.217 0.000 1.018 143 S CB -0.391 62.543 63.200 -0.442 0.000 0.876 143 S HN 0.463 nan 8.310 nan 0.000 0.448 144 K N 1.906 122.074 120.400 -0.387 0.000 2.155 144 K HA 0.248 4.571 4.320 0.005 0.000 0.203 144 K C 2.505 179.001 176.600 -0.174 0.000 1.052 144 K CA 1.172 57.281 56.287 -0.296 0.000 0.948 144 K CB -1.170 31.077 32.500 -0.422 0.000 0.728 144 K HN 0.530 nan 8.250 nan 0.000 0.448 145 A N 1.156 123.870 122.820 -0.176 0.000 1.902 145 A HA -0.131 4.192 4.320 0.005 0.000 0.217 145 A C 2.412 179.915 177.584 -0.135 0.000 1.181 145 A CA 1.972 53.922 52.037 -0.146 0.000 0.623 145 A CB -0.530 18.402 19.000 -0.114 0.000 0.818 145 A HN 0.235 nan 8.150 nan 0.000 0.443 146 S N -0.427 115.219 115.700 -0.090 0.000 2.368 146 S HA -0.122 4.351 4.470 0.005 0.000 0.225 146 S C 1.903 176.442 174.600 -0.101 0.000 1.030 146 S CA 1.338 59.500 58.200 -0.064 0.000 0.999 146 S CB -0.482 62.717 63.200 -0.002 0.000 0.844 146 S HN 0.344 nan 8.310 nan 0.000 0.459 147 V N 1.793 121.634 119.914 -0.122 0.000 2.287 147 V HA -0.198 3.925 4.120 0.005 0.000 0.248 147 V C 2.650 178.551 176.094 -0.321 0.000 1.053 147 V CA 2.079 64.293 62.300 -0.143 0.000 1.027 147 V CB -1.532 30.254 31.823 -0.062 0.000 0.646 147 V HN 0.593 nan 8.190 nan 0.000 0.447 148 G N -0.966 107.482 108.800 -0.586 0.000 2.440 148 G HA2 -0.282 3.681 3.960 0.005 0.000 0.218 148 G HA3 -0.282 3.681 3.960 0.005 0.000 0.218 148 G C 1.624 176.274 174.900 -0.417 0.000 1.154 148 G CA 1.211 45.716 45.100 -0.993 0.000 0.767 148 G HN 0.442 nan 8.290 nan 0.000 0.552 149 M N -0.210 119.244 119.600 -0.244 0.000 2.132 149 M HA 0.087 4.570 4.480 0.005 0.000 0.263 149 M C 2.555 178.809 176.300 -0.076 0.000 1.065 149 M CA 1.048 56.270 55.300 -0.129 0.000 1.122 149 M CB -0.345 32.203 32.600 -0.087 0.000 1.365 149 M HN 0.135 nan 8.290 nan 0.000 0.411 150 L N -0.318 120.867 121.223 -0.063 0.000 2.093 150 L HA -0.144 4.199 4.340 0.005 0.000 0.208 150 L C 2.845 179.745 176.870 0.050 0.000 1.085 150 L CA 1.013 55.876 54.840 0.037 0.000 0.755 150 L CB -0.923 41.147 42.059 0.017 0.000 0.904 150 L HN 0.293 nan 8.230 nan 0.000 0.435 151 A N 0.484 123.253 122.820 -0.084 0.000 1.873 151 A HA -0.298 4.025 4.320 0.005 0.000 0.218 151 A C 2.446 180.043 177.584 0.021 0.000 1.193 151 A CA 2.229 54.231 52.037 -0.058 0.000 0.629 151 A CB -0.689 18.245 19.000 -0.111 0.000 0.826 151 A HN 0.415 nan 8.150 nan 0.000 0.447 152 R N -0.463 120.022 120.500 -0.024 0.000 2.081 152 R HA -0.194 4.149 4.340 0.005 0.000 0.235 152 R C 2.298 178.602 176.300 0.007 0.000 1.131 152 R CA 1.911 58.004 56.100 -0.011 0.000 0.960 152 R CB -0.377 29.898 30.300 -0.042 0.000 0.856 152 R HN 0.699 nan 8.270 nan 0.000 0.436 153 Q N -0.882 118.933 119.800 0.024 0.000 2.124 153 Q HA -0.190 4.153 4.340 0.005 0.000 0.202 153 Q C 1.832 177.803 176.000 -0.047 0.000 0.977 153 Q CA 1.661 57.452 55.803 -0.021 0.000 0.850 153 Q CB -0.133 28.602 28.738 -0.005 0.000 0.901 153 Q HN 0.420 nan 8.270 nan 0.000 0.429 154 Y N -0.035 120.232 120.300 -0.055 0.000 2.242 154 Y HA -0.216 4.337 4.550 0.005 0.000 0.291 154 Y C 2.289 178.201 175.900 0.020 0.000 1.137 154 Y CA 0.771 58.901 58.100 0.049 0.000 1.181 154 Y CB -0.379 38.171 38.460 0.151 0.000 0.989 154 Y HN -0.094 nan 8.280 nan 0.000 0.527 155 V N 0.210 120.208 119.914 0.140 0.000 2.255 155 V HA -0.353 3.770 4.120 0.005 0.000 0.247 155 V C 2.215 178.302 176.094 -0.011 0.000 1.051 155 V CA 2.154 64.491 62.300 0.061 0.000 1.018 155 V CB -0.523 31.326 31.823 0.043 0.000 0.641 155 V HN 0.356 nan 8.190 nan 0.000 0.445 156 K N -0.085 120.278 120.400 -0.062 0.000 2.025 156 K HA -0.057 4.266 4.320 0.005 0.000 0.207 156 K C 2.264 178.754 176.600 -0.183 0.000 1.049 156 K CA 1.462 57.687 56.287 -0.104 0.000 0.933 156 K CB -0.350 32.088 32.500 -0.103 0.000 0.714 156 K HN 0.472 nan 8.250 nan 0.000 0.438 157 A N 0.181 122.785 122.820 -0.361 0.000 1.930 157 A HA -0.077 4.246 4.320 0.005 0.000 0.215 157 A C 1.072 178.354 177.584 -0.503 0.000 1.176 157 A CA 1.086 52.762 52.037 -0.601 0.000 0.632 157 A CB -0.181 18.143 19.000 -1.127 0.000 0.819 157 A HN 0.299 nan 8.150 nan 0.000 0.445 158 Y N -1.489 118.749 120.300 -0.103 0.000 2.527 158 Y HA 0.425 4.978 4.550 0.005 0.000 0.247 158 Y C 1.529 177.408 175.900 -0.035 0.000 1.138 158 Y CA -0.684 57.366 58.100 -0.084 0.000 1.228 158 Y CB -0.179 38.208 38.460 -0.122 0.000 1.252 158 Y HN 0.369 nan 8.280 nan 0.000 0.531 159 G N 1.002 109.850 108.800 0.079 0.000 2.198 159 G HA2 -0.320 3.643 3.960 0.005 0.000 0.260 159 G HA3 -0.320 3.643 3.960 0.005 0.000 0.260 159 G C 0.205 175.144 174.900 0.066 0.000 1.025 159 G CA 0.239 45.370 45.100 0.052 0.000 0.769 159 G HN 0.269 nan 8.290 nan 0.000 0.507 160 M N -0.347 119.316 119.600 0.104 0.000 2.197 160 M HA 0.345 4.828 4.480 0.005 0.000 0.305 160 M C 0.195 176.529 176.300 0.057 0.000 1.162 160 M CA -0.271 55.087 55.300 0.096 0.000 1.099 160 M CB 0.537 33.239 32.600 0.170 0.000 1.430 160 M HN 0.087 nan 8.290 nan 0.000 0.481 161 D N 2.220 122.637 120.400 0.028 0.000 2.485 161 D HA 0.503 5.146 4.640 0.005 0.000 0.229 161 D C -1.449 174.852 176.300 0.002 0.000 1.101 161 D CA -0.065 53.940 54.000 0.008 0.000 0.906 161 D CB 0.014 40.800 40.800 -0.022 0.000 1.019 161 D HN 0.360 nan 8.370 nan 0.000 0.516 162 I N 3.520 124.104 120.570 0.023 0.000 2.582 162 I HA 0.428 4.600 4.170 0.005 0.000 0.292 162 I C -0.229 175.916 176.117 0.046 0.000 1.066 162 I CA -0.876 60.435 61.300 0.019 0.000 1.053 162 I CB 2.368 40.384 38.000 0.026 0.000 1.241 162 I HN 0.109 nan 8.210 nan 0.000 0.421 163 I N 4.456 125.053 120.570 0.045 0.000 2.465 163 I HA 0.316 4.489 4.170 0.005 0.000 0.291 163 I C -0.838 175.346 176.117 0.112 0.000 1.014 163 I CA -0.633 60.730 61.300 0.105 0.000 1.093 163 I CB 1.890 39.949 38.000 0.097 0.000 1.267 163 I HN 0.569 nan 8.210 nan 0.000 0.431 164 H N 4.181 123.274 119.070 0.038 0.000 2.457 164 H HA 0.480 5.039 4.556 0.005 0.000 0.335 164 H C -0.368 174.984 175.328 0.040 0.000 1.115 164 H CA -0.348 55.699 56.048 -0.001 0.000 1.219 164 H CB 1.406 31.153 29.762 -0.025 0.000 1.471 164 H HN 0.638 nan 8.280 nan 0.000 0.491 165 T N 2.411 116.669 114.554 -0.494 0.000 2.929 165 T HA 0.500 4.853 4.350 0.005 0.000 0.284 165 T C -0.033 174.415 174.700 -0.421 0.000 1.014 165 T CA -1.136 60.793 62.100 -0.286 0.000 1.051 165 T CB 1.048 69.807 68.868 -0.182 0.000 1.028 165 T HN 0.658 nan 8.240 nan 0.000 0.485 166 R N 2.119 122.563 120.500 -0.092 0.000 2.335 166 R HA 0.352 4.695 4.340 0.005 0.000 0.302 166 R C -0.554 175.824 176.300 0.131 0.000 1.147 166 R CA -0.551 55.520 56.100 -0.048 0.000 1.111 166 R CB 1.124 31.429 30.300 0.007 0.000 1.122 166 R HN 0.686 nan 8.270 nan 0.000 0.557 167 T N 3.562 118.148 114.554 0.054 0.000 2.817 167 T HA 0.281 4.634 4.350 0.005 0.000 0.293 167 T C 0.257 175.054 174.700 0.162 0.000 0.964 167 T CA -0.008 62.191 62.100 0.165 0.000 1.085 167 T CB 0.443 69.364 68.868 0.089 0.000 0.921 167 T HN 0.120 nan 8.240 nan 0.000 0.502 168 F N 1.170 121.159 119.950 0.064 0.000 2.213 168 F HA 0.293 4.823 4.527 0.005 0.000 0.297 168 F C 1.615 177.459 175.800 0.073 0.000 1.094 168 F CA -1.221 56.816 58.000 0.061 0.000 1.121 168 F CB 0.278 39.299 39.000 0.036 0.000 1.622 168 F HN 0.432 nan 8.300 nan 0.000 0.521 169 N N 1.148 119.943 118.700 0.158 0.000 2.447 169 N HA -0.013 4.730 4.740 0.005 0.000 0.263 169 N C -0.948 174.706 175.510 0.240 0.000 1.226 169 N CA 0.169 53.263 53.050 0.073 0.000 0.906 169 N CB 0.052 38.344 38.487 -0.326 0.000 1.060 169 N HN 0.466 nan 8.380 nan 0.000 0.468 170 H N 1.424 120.571 119.070 0.127 0.000 2.495 170 H HA 0.618 5.177 4.556 0.005 0.000 0.348 170 H C -0.259 175.227 175.328 0.263 0.000 1.113 170 H CA -0.865 55.277 56.048 0.156 0.000 1.195 170 H CB 1.264 31.059 29.762 0.056 0.000 1.521 170 H HN 0.491 nan 8.280 nan 0.000 0.509 171 I N -0.596 120.118 120.570 0.241 0.000 3.095 171 I HA 0.892 5.065 4.170 0.005 0.000 0.310 171 I C -0.502 175.765 176.117 0.250 0.000 1.196 171 I CA -0.945 60.460 61.300 0.174 0.000 0.985 171 I CB 2.593 40.659 38.000 0.109 0.000 1.250 171 I HN 0.954 nan 8.210 nan 0.000 0.446 172 G N 2.293 111.211 108.800 0.197 0.000 2.350 172 G HA2 0.341 4.304 3.960 0.005 0.000 0.305 172 G HA3 0.341 4.304 3.960 0.005 0.000 0.305 172 G C -3.499 171.510 174.900 0.182 0.000 1.479 172 G CA -0.887 44.332 45.100 0.198 0.000 0.949 172 G HN 0.510 nan 8.290 nan 0.000 0.651 173 P HA 0.379 nan 4.420 nan 0.000 0.265 173 P C 1.102 178.561 177.300 0.264 0.000 1.193 173 P CA 2.020 65.202 63.100 0.137 0.000 0.765 173 P CB 1.020 32.794 31.700 0.123 0.000 0.823 174 G N 1.366 110.190 108.800 0.040 0.000 2.213 174 G HA2 -0.241 3.721 3.960 0.005 0.000 0.226 174 G HA3 -0.241 3.721 3.960 0.005 0.000 0.226 174 G C 0.276 175.116 174.900 -0.099 0.000 0.992 174 G CA -0.148 45.000 45.100 0.081 0.000 0.632 174 G HN 0.669 nan 8.290 nan 0.000 0.511 175 Q N 1.386 120.785 119.800 -0.669 0.000 2.361 175 Q HA 0.513 4.856 4.340 0.005 0.000 0.276 175 Q C 0.629 176.434 176.000 -0.326 0.000 1.022 175 Q CA 0.353 55.489 55.803 -1.111 0.000 0.898 175 Q CB 0.323 28.143 28.738 -1.529 0.000 1.246 175 Q HN 0.336 nan 8.270 nan 0.000 0.410 176 S N 2.563 118.189 115.700 -0.124 0.000 2.576 176 S HA 0.143 4.616 4.470 0.005 0.000 0.272 176 S C 0.196 174.890 174.600 0.156 0.000 1.352 176 S CA -0.568 57.681 58.200 0.081 0.000 1.021 176 S CB 0.324 63.629 63.200 0.175 0.000 0.887 176 S HN 0.512 nan 8.310 nan 0.000 0.542 177 L N 1.302 122.589 121.223 0.107 0.000 2.492 177 L HA 0.305 4.647 4.340 0.005 0.000 0.280 177 L C 1.606 178.444 176.870 -0.054 0.000 1.240 177 L CA 0.739 55.610 54.840 0.052 0.000 0.831 177 L CB -0.234 41.844 42.059 0.031 0.000 1.100 177 L HN 1.017 nan 8.230 nan 0.000 0.505 178 G N 0.942 109.633 108.800 -0.182 0.000 2.179 178 G HA2 -0.226 3.737 3.960 0.005 0.000 0.220 178 G HA3 -0.226 3.737 3.960 0.005 0.000 0.220 178 G C -0.308 174.111 174.900 -0.803 0.000 0.990 178 G CA -0.599 44.220 45.100 -0.467 0.000 0.646 178 G HN 0.348 nan 8.290 nan 0.000 0.517 179 F N -1.186 118.690 119.950 -0.123 0.000 2.563 179 F HA 0.680 5.210 4.527 0.005 0.000 0.316 179 F C 1.239 176.914 175.800 -0.208 0.000 1.076 179 F CA -0.312 57.595 58.000 -0.156 0.000 0.921 179 F CB 1.740 40.633 39.000 -0.179 0.000 1.209 179 F HN -0.069 nan 8.300 nan 0.000 0.462 180 V N 1.460 121.327 119.914 -0.080 0.000 2.343 180 V HA -0.233 3.890 4.120 0.005 0.000 0.247 180 V C 2.108 177.866 176.094 -0.560 0.000 1.051 180 V CA 2.981 65.017 62.300 -0.440 0.000 1.036 180 V CB -0.427 31.148 31.823 -0.413 0.000 0.654 180 V HN 1.038 nan 8.190 nan 0.000 0.451 181 T N -2.924 111.471 114.554 -0.265 0.000 2.867 181 T HA -0.188 4.165 4.350 0.005 0.000 0.268 181 T C 1.842 176.495 174.700 -0.078 0.000 1.057 181 T CA 1.227 63.214 62.100 -0.188 0.000 1.136 181 T CB -0.305 68.474 68.868 -0.148 0.000 0.874 181 T HN 0.490 nan 8.240 nan 0.000 0.466 182 Q N 1.285 121.057 119.800 -0.047 0.000 2.020 182 Q HA -0.061 4.282 4.340 0.005 0.000 0.198 182 Q C 2.202 178.177 176.000 -0.042 0.000 0.974 182 Q CA 1.511 57.337 55.803 0.039 0.000 0.829 182 Q CB -0.678 28.108 28.738 0.081 0.000 0.894 182 Q HN 0.540 nan 8.270 nan 0.000 0.433 183 D N 0.222 120.587 120.400 -0.058 0.000 2.149 183 D HA -0.164 4.479 4.640 0.005 0.000 0.194 183 D C 1.768 178.153 176.300 0.141 0.000 1.001 183 D CA 1.054 55.045 54.000 -0.014 0.000 0.849 183 D CB -0.195 40.583 40.800 -0.036 0.000 0.939 183 D HN 0.158 nan 8.370 nan 0.000 0.449 184 F N 0.774 120.669 119.950 -0.092 0.000 2.149 184 F HA 0.150 4.680 4.527 0.005 0.000 0.294 184 F C 2.515 178.232 175.800 -0.138 0.000 1.095 184 F CA 0.219 58.162 58.000 -0.095 0.000 1.276 184 F CB -1.321 37.641 39.000 -0.063 0.000 1.023 184 F HN -0.093 nan 8.300 nan 0.000 0.480 185 A N 0.152 123.004 122.820 0.053 0.000 1.908 185 A HA -0.213 4.110 4.320 0.005 0.000 0.218 185 A C 2.411 179.797 177.584 -0.331 0.000 1.181 185 A CA 1.767 53.761 52.037 -0.072 0.000 0.627 185 A CB -0.725 18.286 19.000 0.019 0.000 0.818 185 A HN 0.175 nan 8.150 nan 0.000 0.445 186 K N -0.139 119.871 120.400 -0.649 0.000 2.032 186 K HA -0.218 4.105 4.320 0.005 0.000 0.209 186 K C 2.164 178.550 176.600 -0.356 0.000 1.048 186 K CA 2.126 57.890 56.287 -0.871 0.000 0.927 186 K CB -0.367 31.682 32.500 -0.752 0.000 0.712 186 K HN 0.701 nan 8.250 nan 0.000 0.441 187 Q N 0.061 119.743 119.800 -0.196 0.000 2.084 187 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 187 Q C 2.338 178.277 176.000 -0.101 0.000 0.978 187 Q CA 1.559 57.294 55.803 -0.115 0.000 0.844 187 Q CB -0.151 28.542 28.738 -0.075 0.000 0.898 187 Q HN 0.325 nan 8.270 nan 0.000 0.426 188 I N -0.018 120.494 120.570 -0.097 0.000 2.163 188 I HA -0.291 3.882 4.170 0.005 0.000 0.243 188 I C 2.192 178.277 176.117 -0.054 0.000 1.085 188 I CA 1.025 62.285 61.300 -0.066 0.000 1.347 188 I CB -0.237 37.737 38.000 -0.043 0.000 1.044 188 I HN 0.034 nan 8.210 nan 0.000 0.408 189 V N 0.351 120.224 119.914 -0.069 0.000 2.427 189 V HA -0.261 3.862 4.120 0.005 0.000 0.248 189 V C 2.030 178.108 176.094 -0.027 0.000 1.051 189 V CA 1.806 64.089 62.300 -0.029 0.000 1.048 189 V CB -0.681 31.148 31.823 0.011 0.000 0.666 189 V HN 0.384 nan 8.190 nan 0.000 0.456 190 D N 0.283 120.651 120.400 -0.053 0.000 2.123 190 D HA -0.145 4.498 4.640 0.005 0.000 0.196 190 D C 2.066 178.349 176.300 -0.029 0.000 0.992 190 D CA 1.396 55.374 54.000 -0.036 0.000 0.833 190 D CB -0.225 40.545 40.800 -0.049 0.000 0.954 190 D HN 0.394 nan 8.370 nan 0.000 0.455 191 I N 1.024 121.572 120.570 -0.037 0.000 2.163 191 I HA -0.255 3.918 4.170 0.005 0.000 0.243 191 I C 2.237 178.342 176.117 -0.020 0.000 1.085 191 I CA 1.204 62.485 61.300 -0.031 0.000 1.347 191 I CB -0.250 37.727 38.000 -0.039 0.000 1.044 191 I HN 0.009 nan 8.210 nan 0.000 0.408 192 E N 0.377 120.567 120.200 -0.016 0.000 2.153 192 E HA -0.193 4.160 4.350 0.005 0.000 0.194 192 E C 1.904 178.503 176.600 -0.002 0.000 0.988 192 E CA 1.152 57.549 56.400 -0.005 0.000 0.811 192 E CB -0.063 29.638 29.700 0.002 0.000 0.746 192 E HN 0.507 nan 8.360 nan 0.000 0.466 193 M N -0.139 119.460 119.600 -0.003 0.000 2.568 193 M HA 0.050 4.533 4.480 0.005 0.000 0.226 193 M C 0.687 176.985 176.300 -0.003 0.000 1.148 193 M CA 0.706 56.006 55.300 0.001 0.000 1.007 193 M CB 0.164 32.767 32.600 0.005 0.000 1.651 193 M HN 0.091 nan 8.290 nan 0.000 0.488 194 E N -0.309 119.887 120.200 -0.007 0.000 2.539 194 E HA -0.268 4.085 4.350 0.005 0.000 0.253 194 E C 0.754 177.349 176.600 -0.008 0.000 1.145 194 E CA 1.527 57.922 56.400 -0.008 0.000 0.738 194 E CB -2.845 26.852 29.700 -0.005 0.000 1.308 194 E HN 0.769 nan 8.360 nan 0.000 0.409 195 K N -0.823 119.571 120.400 -0.010 0.000 2.358 195 K HA 0.545 4.868 4.320 0.005 0.000 0.200 195 K C 0.789 177.379 176.600 -0.015 0.000 1.030 195 K CA 1.125 57.406 56.287 -0.010 0.000 1.097 195 K CB 0.690 33.186 32.500 -0.007 0.000 0.862 195 K HN 0.984 nan 8.250 nan 0.000 0.534 196 Q N 0.710 120.499 119.800 -0.020 0.000 2.352 196 Q HA 0.189 4.532 4.340 0.005 0.000 0.270 196 Q C -1.381 174.604 176.000 -0.025 0.000 1.006 196 Q CA -0.607 55.182 55.803 -0.025 0.000 0.880 196 Q CB 1.634 30.352 28.738 -0.033 0.000 1.392 196 Q HN 0.581 nan 8.270 nan 0.000 0.401 197 E N 2.817 123.002 120.200 -0.025 0.000 2.534 197 E HA 0.013 4.366 4.350 0.005 0.000 0.264 197 E C -2.020 174.561 176.600 -0.032 0.000 0.981 197 E CA -1.209 55.176 56.400 -0.026 0.000 0.948 197 E CB 0.188 29.873 29.700 -0.025 0.000 0.934 197 E HN 0.299 nan 8.360 nan 0.000 0.459 198 P HA 0.155 nan 4.420 nan 0.000 0.238 198 P C -0.925 176.349 177.300 -0.043 0.000 1.714 198 P CA 0.403 63.483 63.100 -0.035 0.000 0.908 198 P CB -0.240 31.443 31.700 -0.028 0.000 1.893 199 I N 0.460 121.000 120.570 -0.049 0.000 2.512 199 I HA 0.338 4.511 4.170 0.005 0.000 0.287 199 I C -0.133 175.940 176.117 -0.073 0.000 1.069 199 I CA -1.002 60.263 61.300 -0.058 0.000 1.056 199 I CB 2.488 40.459 38.000 -0.048 0.000 1.229 199 I HN -0.063 nan 8.210 nan 0.000 0.429 200 I N 5.951 126.461 120.570 -0.101 0.000 2.385 200 I HA 0.456 4.629 4.170 0.005 0.000 0.294 200 I C 0.283 176.316 176.117 -0.140 0.000 0.988 200 I CA -0.141 61.077 61.300 -0.137 0.000 1.265 200 I CB 0.827 38.703 38.000 -0.207 0.000 1.388 200 I HN 0.676 nan 8.210 nan 0.000 0.480 201 K N 7.395 127.728 120.400 -0.110 0.000 2.213 201 K HA 0.689 5.011 4.320 0.005 0.000 0.270 201 K C -1.002 175.566 176.600 -0.052 0.000 1.002 201 K CA -0.266 55.979 56.287 -0.071 0.000 0.868 201 K CB 1.224 33.703 32.500 -0.035 0.000 1.093 201 K HN 0.682 nan 8.250 nan 0.000 0.454 202 V N -0.910 118.982 119.914 -0.036 0.000 3.160 202 V HA 0.956 5.079 4.120 0.005 0.000 0.310 202 V C 0.528 176.676 176.094 0.090 0.000 1.181 202 V CA 0.004 62.333 62.300 0.049 0.000 1.047 202 V CB 1.693 33.442 31.823 -0.122 0.000 1.068 202 V HN 0.961 nan 8.190 nan 0.000 0.441 203 G N 0.686 109.586 108.800 0.166 0.000 3.227 203 G HA2 0.255 4.218 3.960 0.005 0.000 0.171 203 G HA3 0.255 4.218 3.960 0.005 0.000 0.171 203 G C -0.235 174.720 174.900 0.092 0.000 1.463 203 G CA -0.190 44.967 45.100 0.095 0.000 1.016 203 G HN 0.959 nan 8.290 nan 0.000 0.594 204 N N 0.723 119.470 118.700 0.079 0.000 2.405 204 N HA 0.153 4.896 4.740 0.005 0.000 0.260 204 N C 0.946 176.521 175.510 0.108 0.000 1.152 204 N CA 0.009 53.102 53.050 0.071 0.000 0.948 204 N CB 0.570 39.086 38.487 0.048 0.000 1.111 204 N HN 0.250 nan 8.380 nan 0.000 0.485 205 L N 1.986 123.269 121.223 0.099 0.000 2.592 205 L HA 0.192 4.534 4.340 0.005 0.000 0.227 205 L C 1.255 178.184 176.870 0.099 0.000 1.127 205 L CA 0.213 55.124 54.840 0.119 0.000 0.884 205 L CB 0.054 42.164 42.059 0.086 0.000 1.065 205 L HN 0.479 nan 8.230 nan 0.000 0.457 206 E N 0.934 121.181 120.200 0.078 0.000 2.400 206 E HA 0.151 4.504 4.350 0.005 0.000 0.195 206 E C 1.021 177.666 176.600 0.075 0.000 1.012 206 E CA 0.085 56.525 56.400 0.067 0.000 0.875 206 E CB 0.255 29.984 29.700 0.048 0.000 0.859 206 E HN 0.315 nan 8.360 nan 0.000 0.498 207 A N 1.152 124.023 122.820 0.085 0.000 2.466 207 A HA 0.233 4.556 4.320 0.005 0.000 0.238 207 A C 0.234 177.880 177.584 0.103 0.000 1.074 207 A CA -0.028 52.061 52.037 0.085 0.000 0.774 207 A CB 0.539 19.590 19.000 0.085 0.000 1.015 207 A HN -0.031 nan 8.150 nan 0.000 0.498 208 V N 3.733 123.699 119.914 0.088 0.000 2.487 208 V HA 0.562 4.685 4.120 0.005 0.000 0.298 208 V C -0.097 176.030 176.094 0.054 0.000 1.028 208 V CA -0.723 61.633 62.300 0.094 0.000 0.860 208 V CB 1.454 33.326 31.823 0.081 0.000 0.991 208 V HN 0.979 nan 8.190 nan 0.000 0.427 209 R N 1.946 122.454 120.500 0.014 0.000 2.888 209 R HA 0.501 4.844 4.340 0.005 0.000 0.266 209 R C -1.250 174.898 176.300 -0.253 0.000 1.020 209 R CA -0.869 55.105 56.100 -0.211 0.000 0.963 209 R CB 2.088 32.058 30.300 -0.550 0.000 1.197 209 R HN 0.722 nan 8.270 nan 0.000 0.481 210 D N 1.518 121.778 120.400 -0.233 0.000 2.392 210 D HA 0.289 4.932 4.640 0.005 0.000 0.228 210 D C -0.995 175.189 176.300 -0.192 0.000 1.074 210 D CA -0.308 53.639 54.000 -0.088 0.000 0.838 210 D CB 0.309 41.118 40.800 0.015 0.000 1.067 210 D HN 0.148 nan 8.370 nan 0.000 0.511 211 F N 1.653 121.675 119.950 0.119 0.000 2.421 211 F HA 0.431 4.961 4.527 0.005 0.000 0.337 211 F C 0.867 176.731 175.800 0.106 0.000 1.105 211 F CA -0.369 57.698 58.000 0.112 0.000 1.049 211 F CB 2.179 41.225 39.000 0.077 0.000 1.139 211 F HN 0.016 nan 8.300 nan 0.000 0.479 212 T N 1.949 116.686 114.554 0.305 0.000 2.912 212 T HA 0.129 4.482 4.350 0.005 0.000 0.299 212 T C -1.203 173.604 174.700 0.178 0.000 1.052 212 T CA -0.861 61.372 62.100 0.222 0.000 0.996 212 T CB 1.876 70.883 68.868 0.230 0.000 1.070 212 T HN 0.499 nan 8.240 nan 0.000 0.465 213 D N 1.724 122.188 120.400 0.106 0.000 2.424 213 D HA 0.022 4.665 4.640 0.005 0.000 0.244 213 D C 1.422 177.684 176.300 -0.063 0.000 1.134 213 D CA -0.037 53.981 54.000 0.030 0.000 0.881 213 D CB 1.687 42.485 40.800 -0.004 0.000 1.191 213 D HN 0.281 nan 8.370 nan 0.000 0.445 214 V N 5.523 125.331 119.914 -0.177 0.000 2.453 214 V HA -0.284 3.838 4.120 0.005 0.000 0.252 214 V C 2.326 178.119 176.094 -0.502 0.000 1.068 214 V CA 1.948 63.977 62.300 -0.451 0.000 1.070 214 V CB -0.267 30.989 31.823 -0.945 0.000 0.664 214 V HN 0.566 nan 8.190 nan 0.000 0.461 215 R N -0.372 119.873 120.500 -0.426 0.000 2.092 215 R HA -0.115 4.228 4.340 0.005 0.000 0.231 215 R C 2.042 178.246 176.300 -0.160 0.000 1.119 215 R CA 1.765 57.712 56.100 -0.256 0.000 0.970 215 R CB -0.346 29.878 30.300 -0.126 0.000 0.864 215 R HN 0.562 nan 8.270 nan 0.000 0.440 216 D N 0.367 120.727 120.400 -0.066 0.000 2.149 216 D HA -0.081 4.562 4.640 0.005 0.000 0.201 216 D C 1.926 178.317 176.300 0.151 0.000 0.972 216 D CA 0.793 54.871 54.000 0.129 0.000 0.835 216 D CB 0.036 40.954 40.800 0.196 0.000 0.966 216 D HN 0.074 nan 8.370 nan 0.000 0.476 217 I N 1.526 122.020 120.570 -0.126 0.000 2.118 217 I HA -0.215 3.957 4.170 0.005 0.000 0.241 217 I C 2.753 178.419 176.117 -0.752 0.000 1.070 217 I CA 1.036 62.041 61.300 -0.493 0.000 1.327 217 I CB -1.356 36.302 38.000 -0.571 0.000 1.034 217 I HN -0.018 nan 8.210 nan 0.000 0.405 218 V N -0.555 119.020 119.914 -0.565 0.000 2.515 218 V HA -0.234 3.889 4.120 0.005 0.000 0.250 218 V C 2.489 178.360 176.094 -0.372 0.000 1.058 218 V CA 1.743 63.757 62.300 -0.476 0.000 1.064 218 V CB -1.117 30.510 31.823 -0.326 0.000 0.675 218 V HN 0.347 nan 8.190 nan 0.000 0.461 219 Q N 1.806 121.368 119.800 -0.396 0.000 2.084 219 Q HA -0.070 4.273 4.340 0.005 0.000 0.202 219 Q C 2.187 178.237 176.000 0.083 0.000 0.978 219 Q CA 2.651 58.367 55.803 -0.145 0.000 0.844 219 Q CB -0.862 27.910 28.738 0.056 0.000 0.898 219 Q HN 0.698 nan 8.270 nan 0.000 0.426 220 A N -0.514 122.199 122.820 -0.178 0.000 1.902 220 A HA -0.176 4.147 4.320 0.005 0.000 0.217 220 A C 1.847 179.381 177.584 -0.084 0.000 1.181 220 A CA 1.528 53.272 52.037 -0.488 0.000 0.623 220 A CB -1.004 17.294 19.000 -1.170 0.000 0.818 220 A HN 0.549 nan 8.150 nan 0.000 0.443 221 Y N -1.302 118.918 120.300 -0.132 0.000 2.181 221 Y HA -0.220 4.333 4.550 0.005 0.000 0.288 221 Y C 2.354 178.371 175.900 0.195 0.000 1.146 221 Y CA 0.053 58.168 58.100 0.024 0.000 1.164 221 Y CB -1.199 37.281 38.460 0.032 0.000 0.982 221 Y HN 0.676 nan 8.280 nan 0.000 0.515 222 W N 0.774 122.163 121.300 0.148 0.000 2.335 222 W HA -0.233 4.430 4.660 0.005 0.000 0.311 222 W C 1.727 178.287 176.519 0.068 0.000 1.213 222 W CA 1.496 58.911 57.345 0.117 0.000 1.274 222 W CB -0.551 29.015 29.460 0.175 0.000 1.148 222 W HN 0.082 nan 8.180 nan 0.000 0.498 223 L N 0.661 121.826 121.223 -0.097 0.000 2.046 223 L HA -0.280 4.063 4.340 0.005 0.000 0.208 223 L C 2.737 179.470 176.870 -0.228 0.000 1.077 223 L CA 1.154 55.883 54.840 -0.186 0.000 0.747 223 L CB -1.083 41.046 42.059 0.117 0.000 0.896 223 L HN 0.031 nan 8.230 nan 0.000 0.432 224 L N -0.337 120.774 121.223 -0.187 0.000 2.042 224 L HA -0.238 4.104 4.340 0.005 0.000 0.210 224 L C 2.931 179.654 176.870 -0.245 0.000 1.076 224 L CA 1.716 56.397 54.840 -0.266 0.000 0.749 224 L CB -0.650 41.248 42.059 -0.268 0.000 0.893 224 L HN 0.435 nan 8.230 nan 0.000 0.432 225 S N -1.084 114.486 115.700 -0.216 0.000 2.399 225 S HA -0.216 4.256 4.470 0.005 0.000 0.231 225 S C 1.922 176.308 174.600 -0.358 0.000 1.022 225 S CA 0.901 58.961 58.200 -0.233 0.000 0.983 225 S CB -0.208 62.864 63.200 -0.214 0.000 0.803 225 S HN 0.399 nan 8.310 nan 0.000 0.480 226 Q N -0.081 119.296 119.800 -0.705 0.000 2.163 226 Q HA 0.144 4.487 4.340 0.005 0.000 0.198 226 Q C 0.957 176.473 176.000 -0.807 0.000 0.954 226 Q CA 1.295 56.524 55.803 -0.957 0.000 0.851 226 Q CB -0.294 27.464 28.738 -1.633 0.000 0.928 226 Q HN 0.851 nan 8.270 nan 0.000 0.459 227 Y N -1.228 118.952 120.300 -0.199 0.000 2.499 227 Y HA 0.398 4.951 4.550 0.005 0.000 0.253 227 Y C 1.158 176.996 175.900 -0.104 0.000 1.105 227 Y CA -0.483 57.543 58.100 -0.123 0.000 1.240 227 Y CB 0.048 38.442 38.460 -0.111 0.000 1.289 227 Y HN -0.084 nan 8.280 nan 0.000 0.534 228 G N 1.399 110.160 108.800 -0.066 0.000 2.544 228 G HA2 0.167 4.130 3.960 0.005 0.000 0.242 228 G HA3 0.167 4.130 3.960 0.005 0.000 0.242 228 G C -0.437 174.522 174.900 0.098 0.000 1.247 228 G CA -0.497 44.556 45.100 -0.077 0.000 0.840 228 G HN 0.081 nan 8.290 nan 0.000 0.578 229 K N 0.818 121.369 120.400 0.253 0.000 2.227 229 K HA 0.246 4.569 4.320 0.005 0.000 0.280 229 K C 0.263 176.958 176.600 0.159 0.000 1.041 229 K CA -0.370 56.027 56.287 0.183 0.000 0.905 229 K CB 0.443 33.048 32.500 0.176 0.000 1.068 229 K HN 0.418 nan 8.250 nan 0.000 0.470 230 T N 2.565 117.174 114.554 0.092 0.000 2.905 230 T HA 0.058 4.411 4.350 0.005 0.000 0.299 230 T C 1.132 175.870 174.700 0.063 0.000 1.024 230 T CA 1.458 63.600 62.100 0.069 0.000 1.151 230 T CB 0.412 69.305 68.868 0.041 0.000 0.987 230 T HN 0.931 nan 8.240 nan 0.000 0.535 231 G N 3.227 112.064 108.800 0.062 0.000 2.205 231 G HA2 -0.223 3.740 3.960 0.005 0.000 0.261 231 G HA3 -0.223 3.740 3.960 0.005 0.000 0.261 231 G C -0.052 174.863 174.900 0.024 0.000 0.980 231 G CA 0.012 45.135 45.100 0.039 0.000 0.632 231 G HN 0.686 nan 8.290 nan 0.000 0.533 232 D N -0.039 120.381 120.400 0.033 0.000 2.329 232 D HA 0.545 5.188 4.640 0.005 0.000 0.246 232 D C 0.587 176.830 176.300 -0.094 0.000 1.111 232 D CA -0.104 53.843 54.000 -0.090 0.000 0.941 232 D CB 1.701 42.366 40.800 -0.225 0.000 1.169 232 D HN 0.198 nan 8.370 nan 0.000 0.441 233 V N 1.918 121.708 119.914 -0.206 0.000 2.547 233 V HA 0.348 4.471 4.120 0.005 0.000 0.299 233 V C -0.833 175.056 176.094 -0.342 0.000 1.040 233 V CA -0.599 61.643 62.300 -0.096 0.000 0.913 233 V CB 0.868 32.705 31.823 0.023 0.000 0.992 233 V HN 0.391 nan 8.190 nan 0.000 0.449 234 Y N 2.260 122.587 120.300 0.044 0.000 2.338 234 Y HA 0.431 4.983 4.550 0.005 0.000 0.333 234 Y C 0.457 176.396 175.900 0.065 0.000 0.968 234 Y CA -1.025 57.100 58.100 0.043 0.000 1.123 234 Y CB 1.346 39.807 38.460 0.003 0.000 1.165 234 Y HN 0.550 nan 8.280 nan 0.000 0.452 235 N N 2.076 120.925 118.700 0.248 0.000 2.458 235 N HA 0.171 4.914 4.740 0.005 0.000 0.258 235 N C -0.930 174.674 175.510 0.156 0.000 1.219 235 N CA 0.113 53.339 53.050 0.292 0.000 0.902 235 N CB 1.222 39.865 38.487 0.261 0.000 1.076 235 N HN 0.308 nan 8.380 nan 0.000 0.455 236 V N 2.561 122.570 119.914 0.158 0.000 2.349 236 V HA 0.510 4.633 4.120 0.005 0.000 0.284 236 V C 0.127 176.245 176.094 0.040 0.000 1.014 236 V CA -0.616 61.648 62.300 -0.060 0.000 0.826 236 V CB 0.327 32.095 31.823 -0.092 0.000 1.009 236 V HN 0.994 nan 8.190 nan 0.000 0.431 237 C N 2.169 121.454 119.300 -0.025 0.000 3.216 237 C HA 0.612 5.075 4.460 0.005 0.000 0.346 237 C C 1.242 176.318 174.990 0.143 0.000 1.384 237 C CA 0.051 59.059 59.018 -0.015 0.000 1.208 237 C CB 1.185 28.596 27.740 -0.549 0.000 1.483 237 C HN 0.783 nan 8.230 nan 0.000 0.453 238 S N -0.302 115.440 115.700 0.071 0.000 2.503 238 S HA 0.465 4.937 4.470 0.005 0.000 0.215 238 S C 1.588 176.192 174.600 0.006 0.000 1.003 238 S CA 1.468 59.722 58.200 0.091 0.000 0.910 238 S CB -0.132 63.124 63.200 0.094 0.000 0.790 238 S HN 3.033 nan 8.310 nan 0.000 0.514 239 G N 1.346 110.096 108.800 -0.083 0.000 2.148 239 G HA2 -0.178 3.785 3.960 0.005 0.000 0.254 239 G HA3 -0.178 3.785 3.960 0.005 0.000 0.254 239 G C -0.063 174.810 174.900 -0.046 0.000 0.981 239 G CA 0.423 45.468 45.100 -0.092 0.000 0.670 239 G HN 0.539 nan 8.290 nan 0.000 0.528 240 I N 0.837 121.398 120.570 -0.014 0.000 2.465 240 I HA 0.560 4.733 4.170 0.005 0.000 0.291 240 I C 0.819 176.966 176.117 0.049 0.000 1.014 240 I CA -0.464 60.850 61.300 0.024 0.000 1.093 240 I CB 1.409 39.437 38.000 0.046 0.000 1.267 240 I HN 0.120 nan 8.210 nan 0.000 0.431 241 G N 4.146 112.978 108.800 0.054 0.000 2.338 241 G HA2 0.561 4.524 3.960 0.005 0.000 0.298 241 G HA3 0.561 4.524 3.960 0.005 0.000 0.298 241 G C -0.482 174.492 174.900 0.124 0.000 1.140 241 G CA -0.108 45.040 45.100 0.079 0.000 0.860 241 G HN 0.546 nan 8.290 nan 0.000 0.470 242 T N 2.720 117.394 114.554 0.200 0.000 2.812 242 T HA 0.379 4.732 4.350 0.005 0.000 0.282 242 T C 0.348 175.196 174.700 0.246 0.000 0.990 242 T CA -0.661 61.581 62.100 0.237 0.000 0.960 242 T CB 1.352 70.417 68.868 0.328 0.000 0.948 242 T HN 0.530 nan 8.240 nan 0.000 0.438 243 R N 2.377 122.977 120.500 0.168 0.000 2.590 243 R HA 0.184 4.527 4.340 0.005 0.000 0.274 243 R C 1.117 177.529 176.300 0.187 0.000 1.061 243 R CA -0.665 55.528 56.100 0.154 0.000 1.081 243 R CB 0.451 30.814 30.300 0.106 0.000 0.984 243 R HN 0.483 nan 8.270 nan 0.000 0.448 244 I N 2.214 122.905 120.570 0.202 0.000 2.264 244 I HA -0.284 3.889 4.170 0.005 0.000 0.248 244 I C 2.467 178.709 176.117 0.209 0.000 1.111 244 I CA 1.447 62.883 61.300 0.227 0.000 1.382 244 I CB -0.938 37.197 38.000 0.226 0.000 1.060 244 I HN 0.643 nan 8.210 nan 0.000 0.418 245 Q N 1.490 121.379 119.800 0.149 0.000 2.133 245 Q HA -0.237 4.106 4.340 0.005 0.000 0.208 245 Q C 1.656 177.706 176.000 0.083 0.000 0.991 245 Q CA 2.106 57.968 55.803 0.099 0.000 0.867 245 Q CB -0.176 28.602 28.738 0.067 0.000 0.911 245 Q HN 0.485 nan 8.270 nan 0.000 0.417 246 D N -1.141 119.310 120.400 0.085 0.000 2.277 246 D HA -0.056 4.587 4.640 0.005 0.000 0.208 246 D C 1.827 178.157 176.300 0.050 0.000 0.962 246 D CA 0.793 54.829 54.000 0.060 0.000 0.865 246 D CB 0.152 40.988 40.800 0.060 0.000 0.939 246 D HN 0.179 nan 8.370 nan 0.000 0.510 247 V N 1.470 121.421 119.914 0.062 0.000 2.295 247 V HA -0.218 3.905 4.120 0.005 0.000 0.246 247 V C 2.494 178.650 176.094 0.103 0.000 1.049 247 V CA 1.051 63.357 62.300 0.010 0.000 1.024 247 V CB -0.445 31.327 31.823 -0.085 0.000 0.648 247 V HN 0.135 nan 8.190 nan 0.000 0.447 248 L N 0.570 121.907 121.223 0.190 0.000 2.012 248 L HA -0.200 4.143 4.340 0.005 0.000 0.210 248 L C 2.093 178.974 176.870 0.018 0.000 1.073 248 L CA 2.178 57.081 54.840 0.105 0.000 0.748 248 L CB -1.018 41.011 42.059 -0.050 0.000 0.891 248 L HN 0.305 nan 8.230 nan 0.000 0.431 249 D N -0.555 119.856 120.400 0.018 0.000 2.117 249 D HA -0.183 4.459 4.640 0.005 0.000 0.197 249 D C 2.365 178.671 176.300 0.010 0.000 0.987 249 D CA 1.522 55.524 54.000 0.004 0.000 0.829 249 D CB -0.204 40.601 40.800 0.009 0.000 0.961 249 D HN 0.377 nan 8.370 nan 0.000 0.460 250 L N 0.128 121.363 121.223 0.019 0.000 2.017 250 L HA -0.152 4.191 4.340 0.005 0.000 0.208 250 L C 2.562 179.452 176.870 0.032 0.000 1.073 250 L CA 0.686 55.538 54.840 0.019 0.000 0.745 250 L CB -0.334 41.731 42.059 0.010 0.000 0.894 250 L HN 0.051 nan 8.230 nan 0.000 0.432 251 L N -0.623 120.625 121.223 0.040 0.000 2.017 251 L HA -0.245 4.098 4.340 0.005 0.000 0.208 251 L C 2.472 179.361 176.870 0.031 0.000 1.073 251 L CA 1.233 56.104 54.840 0.051 0.000 0.745 251 L CB -0.384 41.719 42.059 0.073 0.000 0.894 251 L HN 0.254 nan 8.230 nan 0.000 0.432 252 L N -0.678 120.548 121.223 0.005 0.000 2.141 252 L HA -0.153 4.190 4.340 0.005 0.000 0.209 252 L C 2.717 179.588 176.870 0.002 0.000 1.094 252 L CA 0.887 55.720 54.840 -0.012 0.000 0.763 252 L CB -0.694 41.342 42.059 -0.038 0.000 0.908 252 L HN 0.243 nan 8.230 nan 0.000 0.437 253 A N -0.397 122.429 122.820 0.009 0.000 2.121 253 A HA -0.106 4.217 4.320 0.005 0.000 0.218 253 A C 2.170 179.769 177.584 0.026 0.000 1.154 253 A CA 1.163 53.206 52.037 0.011 0.000 0.679 253 A CB -0.327 18.677 19.000 0.007 0.000 0.795 253 A HN 0.403 nan 8.150 nan 0.000 0.458 254 M N -0.514 119.116 119.600 0.049 0.000 2.509 254 M HA 0.211 4.693 4.480 0.005 0.000 0.250 254 M C 0.975 177.326 176.300 0.084 0.000 1.132 254 M CA 0.136 55.489 55.300 0.089 0.000 1.080 254 M CB -0.023 32.674 32.600 0.162 0.000 1.408 254 M HN 0.357 nan 8.290 nan 0.000 0.484 255 A N 1.745 124.594 122.820 0.048 0.000 2.351 255 A HA 0.264 4.587 4.320 0.005 0.000 0.257 255 A C 0.389 177.989 177.584 0.026 0.000 1.087 255 A CA -0.505 51.552 52.037 0.032 0.000 0.798 255 A CB -0.041 18.964 19.000 0.008 0.000 1.033 255 A HN 0.615 nan 8.150 nan 0.000 0.488 256 N N -0.400 118.314 118.700 0.023 0.000 2.235 256 N HA 0.276 5.019 4.740 0.005 0.000 0.209 256 N C -0.376 175.139 175.510 0.008 0.000 1.122 256 N CA 0.359 53.420 53.050 0.019 0.000 0.845 256 N CB 0.509 39.011 38.487 0.025 0.000 1.004 256 N HN 0.549 nan 8.380 nan 0.000 0.499 257 V N -5.037 114.878 119.914 0.001 0.000 2.876 257 V HA 0.856 4.979 4.120 0.005 0.000 0.312 257 V C -0.083 176.004 176.094 -0.012 0.000 1.085 257 V CA -1.512 60.784 62.300 -0.006 0.000 0.945 257 V CB 0.788 32.606 31.823 -0.009 0.000 1.017 257 V HN 0.137 nan 8.190 nan 0.000 0.428 258 K N 2.979 123.370 120.400 -0.014 0.000 2.451 258 K HA 0.653 4.976 4.320 0.005 0.000 0.280 258 K C -0.601 175.982 176.600 -0.027 0.000 1.020 258 K CA 0.340 56.615 56.287 -0.019 0.000 1.008 258 K CB -0.011 32.479 32.500 -0.017 0.000 0.917 258 K HN 0.833 nan 8.250 nan 0.000 0.478 259 I N 2.794 123.342 120.570 -0.036 0.000 2.499 259 I HA 0.215 4.388 4.170 0.005 0.000 0.288 259 I C -0.789 175.294 176.117 -0.057 0.000 1.048 259 I CA -1.088 60.183 61.300 -0.049 0.000 1.062 259 I CB 2.289 40.252 38.000 -0.061 0.000 1.238 259 I HN 0.661 nan 8.210 nan 0.000 0.426 260 D N 4.128 124.495 120.400 -0.056 0.000 2.313 260 D HA 0.331 4.974 4.640 0.005 0.000 0.247 260 D C -0.201 176.052 176.300 -0.079 0.000 1.094 260 D CA 0.052 54.017 54.000 -0.058 0.000 0.925 260 D CB 1.550 42.323 40.800 -0.046 0.000 1.188 260 D HN 0.356 nan 8.370 nan 0.000 0.430 261 T N 1.159 115.664 114.554 -0.081 0.000 2.855 261 T HA 0.502 4.855 4.350 0.005 0.000 0.281 261 T C -0.121 174.531 174.700 -0.079 0.000 1.007 261 T CA -0.643 61.394 62.100 -0.105 0.000 1.009 261 T CB 1.720 70.516 68.868 -0.120 0.000 0.983 261 T HN 0.237 nan 8.240 nan 0.000 0.455 262 E N 1.387 121.538 120.200 -0.083 0.000 2.331 262 E HA 0.405 4.758 4.350 0.005 0.000 0.275 262 E C -1.147 175.423 176.600 -0.050 0.000 0.895 262 E CA -0.696 55.670 56.400 -0.057 0.000 0.753 262 E CB 1.863 31.534 29.700 -0.049 0.000 1.216 262 E HN 0.447 nan 8.360 nan 0.000 0.434 263 L N 3.608 124.810 121.223 -0.034 0.000 2.410 263 L HA 0.238 4.581 4.340 0.005 0.000 0.273 263 L C -0.643 176.215 176.870 -0.018 0.000 1.144 263 L CA 0.069 54.896 54.840 -0.021 0.000 0.863 263 L CB 0.319 42.368 42.059 -0.016 0.000 1.140 263 L HN 0.522 nan 8.230 nan 0.000 0.463 264 N N 6.760 125.454 118.700 -0.010 0.000 2.501 264 N HA 0.323 5.066 4.740 0.005 0.000 0.245 264 N C -2.040 173.464 175.510 -0.009 0.000 0.974 264 N CA -2.186 50.858 53.050 -0.009 0.000 0.941 264 N CB 1.571 40.056 38.487 -0.003 0.000 1.122 264 N HN 0.268 nan 8.380 nan 0.000 0.507 265 P HA -0.029 nan 4.420 nan 0.000 0.225 265 P C 1.059 178.341 177.300 -0.030 0.000 1.148 265 P CA 0.855 63.941 63.100 -0.023 0.000 0.779 265 P CB 0.314 31.999 31.700 -0.025 0.000 0.780 266 L N -0.993 120.215 121.223 -0.025 0.000 2.465 266 L HA -0.087 4.256 4.340 0.005 0.000 0.224 266 L C 2.122 178.974 176.870 -0.031 0.000 1.145 266 L CA 0.891 55.713 54.840 -0.029 0.000 0.834 266 L CB -0.668 41.377 42.059 -0.023 0.000 0.944 266 L HN -0.021 nan 8.230 nan 0.000 0.451 267 Q N 0.008 119.796 119.800 -0.019 0.000 2.425 267 Q HA 0.198 4.541 4.340 0.005 0.000 0.204 267 Q C 0.568 176.555 176.000 -0.022 0.000 0.933 267 Q CA 0.332 56.128 55.803 -0.012 0.000 0.939 267 Q CB 0.308 29.061 28.738 0.025 0.000 1.044 267 Q HN 0.456 nan 8.270 nan 0.000 0.513 268 L N 1.557 122.758 121.223 -0.037 0.000 2.397 268 L HA 0.220 4.563 4.340 0.005 0.000 0.271 268 L C 0.249 177.052 176.870 -0.112 0.000 1.148 268 L CA -0.245 54.560 54.840 -0.059 0.000 0.825 268 L CB 0.466 42.489 42.059 -0.060 0.000 1.117 268 L HN -0.201 nan 8.230 nan 0.000 0.456 269 R N 2.187 122.599 120.500 -0.147 0.000 2.598 269 R HA 0.329 4.672 4.340 0.005 0.000 0.279 269 R C -1.522 174.505 176.300 -0.456 0.000 0.984 269 R CA -1.352 54.566 56.100 -0.303 0.000 0.999 269 R CB 0.399 30.578 30.300 -0.201 0.000 1.114 269 R HN 0.325 nan 8.270 nan 0.000 0.493 270 P HA -0.126 nan 4.420 nan 0.000 0.216 270 P C -0.253 176.704 177.300 -0.572 0.000 1.150 270 P CA 1.217 63.874 63.100 -0.737 0.000 0.843 270 P CB 0.343 31.372 31.700 -1.119 0.000 0.787 271 S N -1.576 113.737 115.700 -0.644 0.000 2.533 271 S HA 0.474 4.947 4.470 0.005 0.000 0.271 271 S C -1.730 172.888 174.600 0.030 0.000 1.143 271 S CA -0.703 57.388 58.200 -0.181 0.000 0.891 271 S CB 1.376 64.573 63.200 -0.004 0.000 1.105 271 S HN 0.017 nan 8.310 nan 0.000 0.468 272 E N 2.522 122.765 120.200 0.072 0.000 2.366 272 E HA 0.553 4.906 4.350 0.005 0.000 0.278 272 E C -1.455 175.210 176.600 0.107 0.000 0.923 272 E CA -0.857 55.615 56.400 0.121 0.000 0.761 272 E CB 1.804 31.544 29.700 0.067 0.000 1.231 272 E HN 0.474 nan 8.360 nan 0.000 0.443 273 V N 5.059 125.042 119.914 0.115 0.000 2.479 273 V HA 0.102 4.225 4.120 0.005 0.000 0.281 273 V C -1.652 174.487 176.094 0.075 0.000 1.031 273 V CA -0.803 61.553 62.300 0.092 0.000 1.038 273 V CB 0.744 32.621 31.823 0.090 0.000 0.981 273 V HN 0.738 nan 8.190 nan 0.000 0.478 274 P HA 0.012 nan 4.420 nan 0.000 0.220 274 P C 0.522 177.859 177.300 0.062 0.000 1.152 274 P CA 0.920 64.055 63.100 0.059 0.000 0.812 274 P CB 0.314 32.044 31.700 0.051 0.000 0.792 275 T N -0.811 113.781 114.554 0.065 0.000 3.105 275 T HA 0.568 4.921 4.350 0.005 0.000 0.321 275 T C -2.085 172.665 174.700 0.082 0.000 1.135 275 T CA -0.621 61.520 62.100 0.067 0.000 1.053 275 T CB 0.300 69.204 68.868 0.059 0.000 1.133 275 T HN -0.240 nan 8.240 nan 0.000 0.463 276 L N 5.853 127.138 121.223 0.103 0.000 2.446 276 L HA 0.662 5.005 4.340 0.005 0.000 0.268 276 L C -0.968 176.049 176.870 0.245 0.000 0.975 276 L CA -0.682 54.269 54.840 0.185 0.000 0.848 276 L CB 1.758 43.913 42.059 0.162 0.000 1.225 276 L HN 0.590 nan 8.230 nan 0.000 0.410 277 I N 2.160 122.849 120.570 0.199 0.000 2.499 277 I HA 0.573 4.745 4.170 0.005 0.000 0.288 277 I C 0.250 176.301 176.117 -0.110 0.000 1.048 277 I CA -0.472 60.846 61.300 0.031 0.000 1.062 277 I CB 2.272 40.270 38.000 -0.003 0.000 1.238 277 I HN 0.591 nan 8.210 nan 0.000 0.426 278 G N 2.630 111.086 108.800 -0.575 0.000 2.417 278 G HA2 0.458 4.421 3.960 0.005 0.000 0.334 278 G HA3 0.458 4.421 3.960 0.005 0.000 0.334 278 G C -0.908 173.761 174.900 -0.385 0.000 1.150 278 G CA -0.430 44.233 45.100 -0.728 0.000 0.923 278 G HN 0.465 nan 8.290 nan 0.000 0.485 279 S N -0.368 115.204 115.700 -0.213 0.000 2.465 279 S HA 0.165 4.637 4.470 0.005 0.000 0.279 279 S C 0.928 175.495 174.600 -0.055 0.000 1.201 279 S CA -0.728 57.411 58.200 -0.102 0.000 1.053 279 S CB 0.329 63.500 63.200 -0.048 0.000 0.953 279 S HN 0.665 nan 8.310 nan 0.000 0.488 280 N N 4.551 123.248 118.700 -0.006 0.000 2.251 280 N HA 0.067 4.810 4.740 0.005 0.000 0.217 280 N C 0.980 176.564 175.510 0.124 0.000 1.124 280 N CA -0.285 52.815 53.050 0.083 0.000 0.843 280 N CB 0.095 38.694 38.487 0.188 0.000 1.024 280 N HN 0.671 nan 8.380 nan 0.000 0.501 281 K N 1.368 121.816 120.400 0.080 0.000 2.032 281 K HA -0.132 4.191 4.320 0.005 0.000 0.209 281 K C 1.976 178.643 176.600 0.112 0.000 1.048 281 K CA 1.030 57.366 56.287 0.082 0.000 0.927 281 K CB -0.010 32.519 32.500 0.049 0.000 0.712 281 K HN 0.190 nan 8.250 nan 0.000 0.441 282 R N 0.525 121.097 120.500 0.120 0.000 2.073 282 R HA -0.164 4.179 4.340 0.005 0.000 0.234 282 R C 2.488 178.958 176.300 0.284 0.000 1.134 282 R CA 1.526 57.724 56.100 0.164 0.000 0.952 282 R CB -0.350 30.006 30.300 0.095 0.000 0.850 282 R HN 0.266 nan 8.270 nan 0.000 0.433 283 L N 1.496 122.893 121.223 0.290 0.000 2.017 283 L HA -0.157 4.186 4.340 0.005 0.000 0.208 283 L C 1.820 178.807 176.870 0.194 0.000 1.073 283 L CA 1.904 56.876 54.840 0.220 0.000 0.745 283 L CB -0.373 41.739 42.059 0.088 0.000 0.894 283 L HN 0.056 nan 8.230 nan 0.000 0.432 284 K N -0.489 120.050 120.400 0.232 0.000 2.057 284 K HA -0.170 4.153 4.320 0.005 0.000 0.207 284 K C 1.780 178.460 176.600 0.132 0.000 1.049 284 K CA 1.608 58.024 56.287 0.215 0.000 0.931 284 K CB -0.329 32.277 32.500 0.177 0.000 0.714 284 K HN 0.389 nan 8.250 nan 0.000 0.440 285 D N 0.246 120.717 120.400 0.118 0.000 2.144 285 D HA -0.072 4.571 4.640 0.005 0.000 0.200 285 D C 1.896 178.241 176.300 0.075 0.000 0.978 285 D CA 1.043 55.093 54.000 0.084 0.000 0.833 285 D CB -0.096 40.753 40.800 0.083 0.000 0.961 285 D HN -0.032 nan 8.370 nan 0.000 0.470 286 S N -0.898 114.870 115.700 0.113 0.000 2.406 286 S HA -0.068 4.405 4.470 0.005 0.000 0.228 286 S C 1.911 176.524 174.600 0.022 0.000 1.020 286 S CA 1.562 59.818 58.200 0.093 0.000 0.965 286 S CB 0.107 63.404 63.200 0.162 0.000 0.798 286 S HN 0.525 nan 8.310 nan 0.000 0.488 287 T N -3.744 110.831 114.554 0.034 0.000 2.969 287 T HA 0.430 4.783 4.350 0.005 0.000 0.258 287 T C 1.373 176.092 174.700 0.031 0.000 0.962 287 T CA 0.812 62.932 62.100 0.033 0.000 0.903 287 T CB 0.376 69.311 68.868 0.111 0.000 1.177 287 T HN 0.463 nan 8.240 nan 0.000 0.511 288 G N 1.152 109.989 108.800 0.062 0.000 2.155 288 G HA2 -0.277 3.686 3.960 0.005 0.000 0.257 288 G HA3 -0.277 3.686 3.960 0.005 0.000 0.257 288 G C -0.072 174.903 174.900 0.125 0.000 0.983 288 G CA 0.044 45.180 45.100 0.060 0.000 0.676 288 G HN 0.779 nan 8.290 nan 0.000 0.528 289 W N 1.055 122.356 121.300 0.002 0.000 2.181 289 W HA 0.518 5.181 4.660 0.005 0.000 0.335 289 W C 0.259 176.779 176.519 0.002 0.000 1.310 289 W CA 0.949 58.300 57.345 0.011 0.000 1.226 289 W CB 0.347 29.814 29.460 0.011 0.000 1.155 289 W HN 0.756 nan 8.180 nan 0.000 0.565 290 K N 7.158 127.064 120.400 -0.823 0.000 2.501 290 K HA 0.512 4.835 4.320 0.005 0.000 0.252 290 K C -2.961 172.781 176.600 -1.429 0.000 0.934 290 K CA -1.658 54.069 56.287 -0.933 0.000 0.797 290 K CB 1.013 33.264 32.500 -0.415 0.000 1.270 290 K HN 0.479 nan 8.250 nan 0.000 0.431 291 P HA 0.335 nan 4.420 nan 0.000 0.271 291 P C -0.429 176.633 177.300 -0.398 0.000 1.218 291 P CA -0.114 62.529 63.100 -0.763 0.000 0.780 291 P CB 1.255 32.719 31.700 -0.394 0.000 0.901 292 R N 1.054 121.408 120.500 -0.244 0.000 2.310 292 R HA 0.319 4.662 4.340 0.005 0.000 0.199 292 R C 0.543 176.793 176.300 -0.083 0.000 0.891 292 R CA -0.014 55.996 56.100 -0.151 0.000 1.060 292 R CB 0.184 30.412 30.300 -0.121 0.000 1.188 292 R HN 0.407 nan 8.270 nan 0.000 0.607 293 I N 4.388 124.923 120.570 -0.058 0.000 2.301 293 I HA 0.201 4.374 4.170 0.005 0.000 0.292 293 I C -2.041 174.072 176.117 -0.007 0.000 1.046 293 I CA -2.255 59.033 61.300 -0.020 0.000 1.282 293 I CB 1.064 39.061 38.000 -0.005 0.000 1.409 293 I HN -0.142 nan 8.210 nan 0.000 0.484 294 P HA -0.017 nan 4.420 nan 0.000 0.269 294 P C 0.693 178.005 177.300 0.020 0.000 1.215 294 P CA -0.452 62.650 63.100 0.004 0.000 0.780 294 P CB 1.194 32.891 31.700 -0.004 0.000 0.898 295 L N 2.478 123.716 121.223 0.024 0.000 2.043 295 L HA -0.239 4.104 4.340 0.005 0.000 0.212 295 L C 2.446 179.319 176.870 0.006 0.000 1.075 295 L CA 2.165 57.013 54.840 0.013 0.000 0.752 295 L CB -1.249 40.814 42.059 0.006 0.000 0.891 295 L HN 0.565 nan 8.230 nan 0.000 0.432 296 E N -0.509 119.698 120.200 0.013 0.000 2.058 296 E HA -0.349 4.004 4.350 0.005 0.000 0.194 296 E C 2.212 178.855 176.600 0.071 0.000 0.997 296 E CA 1.776 58.191 56.400 0.025 0.000 0.801 296 E CB -0.597 29.103 29.700 -0.000 0.000 0.746 296 E HN 0.599 nan 8.360 nan 0.000 0.450 297 K N 0.937 121.375 120.400 0.064 0.000 2.002 297 K HA -0.118 4.205 4.320 0.005 0.000 0.209 297 K C 2.418 179.104 176.600 0.143 0.000 1.048 297 K CA 1.712 58.069 56.287 0.117 0.000 0.930 297 K CB -0.083 32.459 32.500 0.071 0.000 0.714 297 K HN 0.042 nan 8.250 nan 0.000 0.438 298 S N 1.199 116.948 115.700 0.081 0.000 2.365 298 S HA -0.175 4.298 4.470 0.005 0.000 0.225 298 S C 1.837 176.474 174.600 0.062 0.000 1.039 298 S CA 1.593 59.830 58.200 0.061 0.000 1.033 298 S CB -0.328 62.893 63.200 0.035 0.000 0.887 298 S HN 0.265 nan 8.310 nan 0.000 0.447 299 L N -0.354 120.905 121.223 0.060 0.000 2.072 299 L HA -0.044 4.299 4.340 0.005 0.000 0.205 299 L C 2.251 179.188 176.870 0.112 0.000 1.079 299 L CA 1.134 56.007 54.840 0.054 0.000 0.752 299 L CB -0.505 41.572 42.059 0.029 0.000 0.906 299 L HN 0.266 nan 8.230 nan 0.000 0.436 300 F N 1.286 121.243 119.950 0.011 0.000 2.134 300 F HA -0.207 4.323 4.527 0.005 0.000 0.299 300 F C 2.403 178.223 175.800 0.033 0.000 1.097 300 F CA 1.651 59.664 58.000 0.021 0.000 1.264 300 F CB -0.158 38.849 39.000 0.013 0.000 1.001 300 F HN 0.050 nan 8.300 nan 0.000 0.479 301 E N 0.330 120.512 120.200 -0.030 0.000 2.150 301 E HA -0.185 4.168 4.350 0.005 0.000 0.193 301 E C 2.342 178.877 176.600 -0.109 0.000 0.985 301 E CA 1.484 57.812 56.400 -0.120 0.000 0.814 301 E CB -0.229 29.488 29.700 0.028 0.000 0.752 301 E HN 0.497 nan 8.360 nan 0.000 0.466 302 I N 1.028 121.579 120.570 -0.031 0.000 2.179 302 I HA -0.302 3.871 4.170 0.005 0.000 0.242 302 I C 2.388 178.542 176.117 0.061 0.000 1.088 302 I CA 1.030 62.343 61.300 0.020 0.000 1.357 302 I CB -0.249 37.790 38.000 0.064 0.000 1.051 302 I HN 0.113 nan 8.210 nan 0.000 0.409 303 L N 0.046 121.272 121.223 0.005 0.000 2.013 303 L HA -0.272 4.070 4.340 0.005 0.000 0.212 303 L C 2.843 179.666 176.870 -0.079 0.000 1.073 303 L CA 1.329 56.170 54.840 0.002 0.000 0.753 303 L CB -0.709 41.324 42.059 -0.044 0.000 0.890 303 L HN 0.345 nan 8.230 nan 0.000 0.432 304 Q N -0.136 119.490 119.800 -0.290 0.000 2.112 304 Q HA -0.220 4.123 4.340 0.005 0.000 0.206 304 Q C 2.468 178.379 176.000 -0.149 0.000 0.987 304 Q CA 2.115 57.746 55.803 -0.286 0.000 0.858 304 Q CB -0.664 27.813 28.738 -0.436 0.000 0.905 304 Q HN 0.689 nan 8.270 nan 0.000 0.420 305 S N -0.435 115.177 115.700 -0.146 0.000 2.370 305 S HA -0.184 4.289 4.470 0.005 0.000 0.226 305 S C 1.992 176.453 174.600 -0.231 0.000 1.033 305 S CA 1.173 59.257 58.200 -0.194 0.000 1.011 305 S CB -0.702 62.347 63.200 -0.251 0.000 0.852 305 S HN 0.327 nan 8.310 nan 0.000 0.457 306 Y N 2.047 122.313 120.300 -0.057 0.000 2.242 306 Y HA 0.149 4.702 4.550 0.005 0.000 0.291 306 Y C 2.873 178.748 175.900 -0.041 0.000 1.137 306 Y CA 1.130 59.206 58.100 -0.041 0.000 1.181 306 Y CB -0.320 38.119 38.460 -0.035 0.000 0.989 306 Y HN 0.190 nan 8.280 nan 0.000 0.527 307 R N -0.362 120.189 120.500 0.085 0.000 2.148 307 R HA -0.162 4.181 4.340 0.005 0.000 0.227 307 R C 1.706 178.009 176.300 0.006 0.000 1.103 307 R CA 1.378 57.498 56.100 0.033 0.000 0.983 307 R CB -0.201 30.096 30.300 -0.005 0.000 0.874 307 R HN 0.381 nan 8.270 nan 0.000 0.451 308 Q N -0.413 119.375 119.800 -0.021 0.000 2.319 308 Q HA 0.229 4.571 4.340 0.005 0.000 0.202 308 Q C 0.104 176.087 176.000 -0.028 0.000 0.896 308 Q CA -0.082 55.703 55.803 -0.029 0.000 0.942 308 Q CB 0.970 29.680 28.738 -0.046 0.000 1.083 308 Q HN 0.259 nan 8.270 nan 0.000 0.510 309 A N 0.000 122.805 122.820 -0.025 0.000 2.254 309 A HA 0.000 4.323 4.320 0.005 0.000 0.244 309 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 309 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 309 A HN 0.000 nan 8.150 nan 0.000 0.486