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 1qyc_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSRSRILLIG ATGYIGRHVA KASLDLGHPT FLLVRESTAS SNSEKAQLLE DATA SEQUENCE SFKASGANIV HGSIDDHASL VEAVKNVDVV ISTVGSLQIE SQVNIIKAIK DATA SEQUENCE EVGTVKRFFP SEFGNDVDNV HAVEPAKSVF EVKAKVRRAI EAEGIPYTYV DATA SEQUENCE SSNCFAGYFL RSLAQAGLTA PPRDKVVILG DGNARVVFVK EEDIGTFTIK DATA SEQUENCE AVDDPRTLNK TLYLRLPANT LSLNELVALW EKKIDKTLEK AYVPEEEVLK DATA SEQUENCE LIADTPFPAN ISIAISHSIF VKGDQTNFEI GPAGVEASQL YPDVKYTTVD DATA SEQUENCE EYLSNFV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.740 174.900 -0.267 0.000 0.946 2 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 3 S N -0.200 115.367 115.700 -0.222 0.000 3.276 3 S HA -0.335 4.135 4.470 -0.000 0.000 0.600 3 S C 1.855 176.324 174.600 -0.217 0.000 2.832 3 S CA 2.276 60.343 58.200 -0.221 0.000 4.020 3 S CB -0.194 62.843 63.200 -0.273 0.000 0.685 3 S HN 0.873 nan 8.310 nan 0.000 1.252 4 R N -0.543 119.850 120.500 -0.179 0.000 2.851 4 R HA 0.162 4.502 4.340 -0.000 0.000 0.177 4 R C 0.061 176.383 176.300 0.036 0.000 0.888 4 R CA 0.547 56.609 56.100 -0.063 0.000 1.326 4 R CB -0.059 30.238 30.300 -0.007 0.000 1.668 4 R HN 0.686 nan 8.270 nan 0.000 0.575 5 S N 2.147 117.933 115.700 0.143 0.000 2.560 5 S HA 0.169 4.639 4.470 -0.000 0.000 0.284 5 S C 0.133 174.908 174.600 0.292 0.000 1.327 5 S CA -0.329 58.006 58.200 0.225 0.000 1.055 5 S CB 0.799 64.133 63.200 0.223 0.000 0.868 5 S HN 0.127 nan 8.310 nan 0.000 0.506 6 R N 1.834 122.469 120.500 0.225 0.000 2.216 6 R HA 0.406 4.746 4.340 -0.000 0.000 0.332 6 R C -0.523 175.927 176.300 0.251 0.000 1.056 6 R CA -0.072 56.209 56.100 0.302 0.000 0.901 6 R CB 0.230 30.735 30.300 0.340 0.000 1.039 6 R HN 0.638 nan 8.270 nan 0.000 0.456 7 I N 4.149 124.857 120.570 0.231 0.000 2.377 7 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 7 I C -0.538 175.717 176.117 0.230 0.000 0.987 7 I CA -1.072 60.304 61.300 0.126 0.000 1.185 7 I CB 1.652 39.603 38.000 -0.081 0.000 1.341 7 I HN 0.299 nan 8.210 nan 0.000 0.455 8 L N 7.642 128.967 121.223 0.170 0.000 2.280 8 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 8 L C -1.000 175.927 176.870 0.094 0.000 1.023 8 L CA -0.315 54.623 54.840 0.162 0.000 0.819 8 L CB 0.845 42.970 42.059 0.110 0.000 1.212 8 L HN 0.379 nan 8.230 nan 0.000 0.420 9 L N 7.127 128.377 121.223 0.046 0.000 2.260 9 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 9 L C -0.177 176.719 176.870 0.042 0.000 1.057 9 L CA 0.090 54.937 54.840 0.011 0.000 0.811 9 L CB 0.992 42.999 42.059 -0.088 0.000 1.184 9 L HN 0.604 nan 8.230 nan 0.000 0.429 10 I N 3.024 123.646 120.570 0.088 0.000 2.330 10 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 10 I C 0.805 176.980 176.117 0.096 0.000 1.025 10 I CA -0.304 61.055 61.300 0.098 0.000 1.197 10 I CB 1.399 39.481 38.000 0.138 0.000 1.358 10 I HN 0.813 nan 8.210 nan 0.000 0.467 11 G N 4.293 113.134 108.800 0.068 0.000 2.288 11 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.205 11 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.205 11 G C 0.800 175.722 174.900 0.036 0.000 1.071 11 G CA -0.028 45.111 45.100 0.064 0.000 0.788 11 G HN 0.808 nan 8.290 nan 0.000 0.491 12 A N -0.256 122.573 122.820 0.014 0.000 2.076 12 A HA 0.145 4.465 4.320 -0.000 0.000 0.220 12 A C 2.439 180.077 177.584 0.090 0.000 1.160 12 A CA 2.713 54.737 52.037 -0.022 0.000 0.653 12 A CB -0.465 18.482 19.000 -0.087 0.000 0.801 12 A HN 1.616 nan 8.150 nan 0.000 0.455 13 T N -3.022 111.595 114.554 0.106 0.000 3.086 13 T HA 0.395 4.745 4.350 -0.000 0.000 0.250 13 T C 1.017 175.754 174.700 0.061 0.000 1.074 13 T CA 0.283 62.449 62.100 0.109 0.000 0.988 13 T CB -0.089 68.829 68.868 0.085 0.000 0.988 13 T HN 0.428 nan 8.240 nan 0.000 0.530 14 G N -0.022 108.813 108.800 0.058 0.000 2.684 14 G HA2 0.303 4.263 3.960 -0.000 0.000 0.255 14 G HA3 0.303 4.263 3.960 -0.000 0.000 0.255 14 G C 0.298 175.237 174.900 0.065 0.000 1.219 14 G CA -0.552 44.592 45.100 0.074 0.000 0.901 14 G HN 0.178 nan 8.290 nan 0.000 0.548 15 Y N 0.266 120.548 120.300 -0.030 0.000 2.081 15 Y HA -0.189 4.361 4.550 -0.000 0.000 0.280 15 Y C 2.465 178.315 175.900 -0.083 0.000 1.163 15 Y CA 2.307 60.357 58.100 -0.084 0.000 1.135 15 Y CB -0.041 38.328 38.460 -0.153 0.000 0.970 15 Y HN 0.294 nan 8.280 nan 0.000 0.498 16 I N -0.018 120.514 120.570 -0.063 0.000 3.035 16 I HA 0.107 4.277 4.170 -0.000 0.000 0.271 16 I C 2.411 178.448 176.117 -0.133 0.000 1.190 16 I CA 1.252 62.467 61.300 -0.141 0.000 1.472 16 I CB -0.814 37.140 38.000 -0.076 0.000 1.116 16 I HN 0.260 nan 8.210 nan 0.000 0.443 17 G N 1.690 110.416 108.800 -0.124 0.000 2.469 17 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 17 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 17 G C 1.733 176.573 174.900 -0.101 0.000 1.150 17 G CA 1.083 46.108 45.100 -0.125 0.000 0.763 17 G HN 0.546 nan 8.290 nan 0.000 0.561 18 R N -0.715 119.754 120.500 -0.052 0.000 2.193 18 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 18 R C 1.961 178.194 176.300 -0.113 0.000 1.110 18 R CA 1.610 57.728 56.100 0.031 0.000 0.988 18 R CB -0.684 29.569 30.300 -0.078 0.000 0.871 18 R HN 0.442 nan 8.270 nan 0.000 0.458 19 H N 0.022 119.043 119.070 -0.081 0.000 2.486 19 H HA 0.112 4.667 4.556 -0.000 0.000 0.287 19 H C 2.211 177.479 175.328 -0.101 0.000 1.010 19 H CA 1.136 57.135 56.048 -0.082 0.000 1.324 19 H CB 0.448 30.136 29.762 -0.125 0.000 1.446 19 H HN 0.050 nan 8.280 nan 0.000 0.537 20 V N 1.298 121.180 119.914 -0.052 0.000 2.453 20 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 20 V C 2.803 178.792 176.094 -0.174 0.000 1.048 20 V CA 1.387 63.612 62.300 -0.126 0.000 1.049 20 V CB -0.813 30.880 31.823 -0.216 0.000 0.672 20 V HN 0.398 nan 8.190 nan 0.000 0.457 21 A N 0.109 122.782 122.820 -0.246 0.000 1.877 21 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 21 A C 2.229 179.609 177.584 -0.339 0.000 1.186 21 A CA 2.340 54.121 52.037 -0.426 0.000 0.620 21 A CB -0.517 17.959 19.000 -0.873 0.000 0.822 21 A HN 0.437 nan 8.150 nan 0.000 0.443 22 K N 0.079 120.387 120.400 -0.154 0.000 2.009 22 K HA -0.044 4.276 4.320 -0.000 0.000 0.210 22 K C 2.009 178.590 176.600 -0.030 0.000 1.049 22 K CA 1.776 58.066 56.287 0.006 0.000 0.929 22 K CB -0.650 31.901 32.500 0.086 0.000 0.714 22 K HN 0.356 nan 8.250 nan 0.000 0.440 23 A N -0.410 122.388 122.820 -0.037 0.000 2.019 23 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 23 A C 2.250 179.799 177.584 -0.058 0.000 1.164 23 A CA 1.999 54.012 52.037 -0.040 0.000 0.644 23 A CB -0.838 18.139 19.000 -0.039 0.000 0.805 23 A HN 0.392 nan 8.150 nan 0.000 0.449 24 S N -0.644 114.992 115.700 -0.107 0.000 2.368 24 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 24 S C 1.859 176.439 174.600 -0.033 0.000 1.030 24 S CA 1.359 59.489 58.200 -0.117 0.000 0.999 24 S CB -0.304 62.779 63.200 -0.196 0.000 0.844 24 S HN 0.347 nan 8.310 nan 0.000 0.459 25 L N 1.728 122.908 121.223 -0.072 0.000 2.093 25 L HA 0.006 4.345 4.340 -0.000 0.000 0.208 25 L C 1.973 178.832 176.870 -0.018 0.000 1.085 25 L CA 1.717 56.527 54.840 -0.050 0.000 0.755 25 L CB -1.617 40.407 42.059 -0.059 0.000 0.904 25 L HN 0.276 nan 8.230 nan 0.000 0.435 26 D N -0.778 119.614 120.400 -0.013 0.000 2.183 26 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 26 D C 1.720 178.016 176.300 -0.006 0.000 0.969 26 D CA 0.599 54.593 54.000 -0.009 0.000 0.842 26 D CB 0.103 40.898 40.800 -0.010 0.000 0.957 26 D HN 0.082 nan 8.370 nan 0.000 0.484 27 L N -0.007 121.226 121.223 0.018 0.000 2.672 27 L HA 0.287 4.627 4.340 -0.000 0.000 0.236 27 L C 1.205 178.073 176.870 -0.003 0.000 1.186 27 L CA 0.240 55.094 54.840 0.023 0.000 0.977 27 L CB -0.972 41.124 42.059 0.062 0.000 1.203 27 L HN 0.085 nan 8.230 nan 0.000 0.448 28 G N 0.088 108.884 108.800 -0.007 0.000 2.273 28 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 28 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 28 G C 0.413 175.255 174.900 -0.097 0.000 1.047 28 G CA 0.129 45.194 45.100 -0.058 0.000 0.869 28 G HN 0.502 nan 8.290 nan 0.000 0.502 29 H N 0.145 119.170 119.070 -0.074 0.000 2.505 29 H HA 0.273 4.829 4.556 -0.000 0.000 0.355 29 H C -2.001 173.255 175.328 -0.120 0.000 1.179 29 H CA -1.241 54.764 56.048 -0.073 0.000 1.343 29 H CB 1.331 31.054 29.762 -0.065 0.000 1.501 29 H HN 0.131 nan 8.280 nan 0.000 0.569 30 P HA 0.011 nan 4.420 nan 0.000 0.269 30 P C -0.601 176.484 177.300 -0.358 0.000 1.263 30 P CA -0.028 62.952 63.100 -0.201 0.000 0.813 30 P CB -0.116 31.528 31.700 -0.093 0.000 0.868 31 T N 4.858 119.127 114.554 -0.475 0.000 2.767 31 T HA 0.451 4.801 4.350 -0.000 0.000 0.284 31 T C -0.150 174.161 174.700 -0.648 0.000 0.973 31 T CA -0.032 61.815 62.100 -0.423 0.000 0.996 31 T CB 0.145 68.844 68.868 -0.282 0.000 0.927 31 T HN 0.084 nan 8.240 nan 0.000 0.456 32 F N 2.710 122.619 119.950 -0.069 0.000 2.436 32 F HA 0.561 5.088 4.527 -0.000 0.000 0.340 32 F C 0.032 175.783 175.800 -0.082 0.000 1.113 32 F CA -1.256 56.707 58.000 -0.061 0.000 1.022 32 F CB 1.155 40.135 39.000 -0.034 0.000 1.128 32 F HN 0.217 nan 8.300 nan 0.000 0.466 33 L N 4.801 126.059 121.223 0.059 0.000 2.325 33 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 33 L C -0.842 176.044 176.870 0.027 0.000 1.004 33 L CA -0.966 53.874 54.840 0.001 0.000 0.823 33 L CB 1.778 43.802 42.059 -0.058 0.000 1.236 33 L HN 0.458 nan 8.230 nan 0.000 0.415 34 L N 4.978 126.223 121.223 0.037 0.000 2.313 34 L HA 0.433 4.773 4.340 -0.000 0.000 0.282 34 L C -0.527 176.360 176.870 0.029 0.000 1.092 34 L CA 0.275 55.136 54.840 0.036 0.000 0.831 34 L CB 1.085 43.172 42.059 0.047 0.000 1.159 34 L HN 0.328 nan 8.230 nan 0.000 0.442 35 V N 5.126 125.053 119.914 0.022 0.000 2.623 35 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 35 V C -0.185 175.966 176.094 0.094 0.000 1.054 35 V CA -0.921 61.405 62.300 0.044 0.000 0.882 35 V CB 1.667 33.502 31.823 0.019 0.000 1.002 35 V HN 0.725 nan 8.190 nan 0.000 0.424 36 R N 2.888 123.436 120.500 0.080 0.000 2.490 36 R HA 0.305 4.645 4.340 -0.000 0.000 0.280 36 R C -0.063 176.291 176.300 0.090 0.000 1.077 36 R CA -0.165 55.982 56.100 0.077 0.000 1.065 36 R CB 0.451 30.783 30.300 0.053 0.000 1.003 36 R HN 0.706 nan 8.270 nan 0.000 0.470 37 E N 1.214 121.461 120.200 0.077 0.000 2.366 37 E HA 0.177 4.527 4.350 -0.000 0.000 0.266 37 E C -0.937 175.690 176.600 0.044 0.000 1.015 37 E CA 0.542 56.979 56.400 0.061 0.000 0.906 37 E CB 0.451 30.165 29.700 0.024 0.000 0.979 37 E HN 0.650 nan 8.360 nan 0.000 0.443 38 S N 1.347 117.074 115.700 0.044 0.000 2.588 38 S HA 0.446 4.916 4.470 -0.000 0.000 0.275 38 S C -0.478 174.138 174.600 0.026 0.000 1.130 38 S CA -1.009 57.210 58.200 0.033 0.000 0.855 38 S CB 1.657 64.878 63.200 0.036 0.000 1.116 38 S HN 0.301 nan 8.310 nan 0.000 0.472 39 T N 1.170 115.736 114.554 0.019 0.000 2.739 39 T HA 0.503 4.853 4.350 -0.000 0.000 0.298 39 T C 1.407 176.116 174.700 0.015 0.000 0.929 39 T CA -0.096 62.013 62.100 0.015 0.000 1.014 39 T CB -0.059 68.816 68.868 0.011 0.000 0.914 39 T HN 1.031 nan 8.240 nan 0.000 0.509 40 A N 4.185 127.014 122.820 0.015 0.000 2.076 40 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 40 A C 2.543 180.131 177.584 0.007 0.000 1.160 40 A CA 2.053 54.097 52.037 0.012 0.000 0.653 40 A CB -0.746 18.262 19.000 0.012 0.000 0.801 40 A HN 1.017 nan 8.150 nan 0.000 0.455 41 S N -1.159 114.544 115.700 0.006 0.000 2.414 41 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 41 S C 2.034 176.637 174.600 0.004 0.000 1.022 41 S CA 1.326 59.528 58.200 0.003 0.000 0.958 41 S CB -0.602 62.599 63.200 0.003 0.000 0.797 41 S HN 0.544 nan 8.310 nan 0.000 0.493 42 S N 2.033 117.737 115.700 0.007 0.000 2.453 42 S HA 0.101 4.570 4.470 -0.000 0.000 0.231 42 S C -0.028 174.578 174.600 0.009 0.000 1.005 42 S CA 0.447 58.652 58.200 0.008 0.000 0.949 42 S CB -0.553 62.652 63.200 0.009 0.000 0.774 42 S HN 0.691 nan 8.310 nan 0.000 0.510 43 N N 0.524 119.230 118.700 0.009 0.000 2.733 43 N HA 0.249 4.989 4.740 -0.000 0.000 0.271 43 N C 0.578 176.091 175.510 0.005 0.000 1.720 43 N CA 0.130 53.187 53.050 0.010 0.000 0.803 43 N CB 1.675 40.172 38.487 0.016 0.000 1.208 43 N HN 0.210 nan 8.380 nan 0.000 0.498 44 S N 0.188 115.889 115.700 0.000 0.000 2.344 44 S HA -0.150 4.320 4.470 -0.000 0.000 0.217 44 S C 1.629 176.219 174.600 -0.016 0.000 1.033 44 S CA 0.768 58.964 58.200 -0.007 0.000 1.017 44 S CB -0.184 63.012 63.200 -0.007 0.000 0.941 44 S HN 0.290 nan 8.310 nan 0.000 0.430 45 E N 1.521 121.710 120.200 -0.017 0.000 2.209 45 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 45 E C 2.042 178.618 176.600 -0.040 0.000 0.993 45 E CA 0.998 57.380 56.400 -0.030 0.000 0.819 45 E CB -0.240 29.448 29.700 -0.021 0.000 0.745 45 E HN 0.696 nan 8.360 nan 0.000 0.477 46 K N 0.288 120.676 120.400 -0.020 0.000 2.001 46 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 46 K C 2.108 178.699 176.600 -0.015 0.000 1.048 46 K CA 1.158 57.439 56.287 -0.011 0.000 0.932 46 K CB -0.118 32.389 32.500 0.011 0.000 0.715 46 K HN 0.024 nan 8.250 nan 0.000 0.437 47 A N 1.102 123.916 122.820 -0.010 0.000 1.940 47 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 47 A C 2.058 179.623 177.584 -0.031 0.000 1.176 47 A CA 1.757 53.789 52.037 -0.008 0.000 0.631 47 A CB -0.580 18.419 19.000 -0.002 0.000 0.814 47 A HN 0.587 nan 8.150 nan 0.000 0.446 48 Q N -1.318 118.452 119.800 -0.050 0.000 2.172 48 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 48 Q C 1.863 177.780 176.000 -0.138 0.000 0.964 48 Q CA 1.114 56.870 55.803 -0.078 0.000 0.855 48 Q CB -0.121 28.576 28.738 -0.068 0.000 0.918 48 Q HN 0.537 nan 8.270 nan 0.000 0.444 49 L N 0.042 121.168 121.223 -0.161 0.000 2.109 49 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 49 L C 1.739 178.395 176.870 -0.357 0.000 1.086 49 L CA 1.417 56.072 54.840 -0.308 0.000 0.760 49 L CB -0.253 41.667 42.059 -0.232 0.000 0.910 49 L HN 0.276 nan 8.230 nan 0.000 0.437 50 L N -0.520 120.643 121.223 -0.101 0.000 2.093 50 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 50 L C 2.542 179.415 176.870 0.005 0.000 1.085 50 L CA 1.528 56.390 54.840 0.036 0.000 0.755 50 L CB -0.685 41.407 42.059 0.055 0.000 0.904 50 L HN 0.436 nan 8.230 nan 0.000 0.435 51 E N -0.101 120.072 120.200 -0.046 0.000 2.097 51 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 51 E C 2.166 178.729 176.600 -0.062 0.000 1.000 51 E CA 1.889 58.262 56.400 -0.044 0.000 0.804 51 E CB -0.036 29.631 29.700 -0.055 0.000 0.740 51 E HN 0.307 nan 8.360 nan 0.000 0.454 52 S N -1.543 114.070 115.700 -0.145 0.000 2.528 52 S HA 0.071 4.541 4.470 -0.000 0.000 0.219 52 S C 1.393 175.903 174.600 -0.151 0.000 0.985 52 S CA -0.072 58.017 58.200 -0.184 0.000 0.914 52 S CB -0.208 62.819 63.200 -0.290 0.000 0.776 52 S HN 0.383 nan 8.310 nan 0.000 0.526 53 F N 1.931 121.845 119.950 -0.060 0.000 2.317 53 F HA 0.109 4.636 4.527 -0.000 0.000 0.293 53 F C 2.270 178.030 175.800 -0.066 0.000 1.085 53 F CA 0.643 58.602 58.000 -0.069 0.000 1.390 53 F CB 0.070 39.026 39.000 -0.074 0.000 1.077 53 F HN 0.238 nan 8.300 nan 0.000 0.517 54 K N 0.507 120.987 120.400 0.134 0.000 2.365 54 K HA 0.100 4.419 4.320 -0.000 0.000 0.199 54 K C 1.724 178.341 176.600 0.027 0.000 1.045 54 K CA 1.012 57.331 56.287 0.053 0.000 0.962 54 K CB -0.257 32.261 32.500 0.030 0.000 0.759 54 K HN 0.137 nan 8.250 nan 0.000 0.469 55 A N 1.225 124.058 122.820 0.022 0.000 2.016 55 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 55 A C 1.888 179.476 177.584 0.008 0.000 1.162 55 A CA 1.013 53.051 52.037 0.002 0.000 0.662 55 A CB -0.226 18.763 19.000 -0.018 0.000 0.812 55 A HN 0.304 nan 8.150 nan 0.000 0.450 56 S N -1.698 114.023 115.700 0.035 0.000 2.470 56 S HA 0.341 4.811 4.470 -0.000 0.000 0.225 56 S C 1.370 175.979 174.600 0.015 0.000 1.006 56 S CA 0.859 59.083 58.200 0.040 0.000 0.934 56 S CB 0.305 63.568 63.200 0.105 0.000 0.778 56 S HN 1.477 nan 8.310 nan 0.000 0.517 57 G N 0.713 109.516 108.800 0.006 0.000 2.198 57 G HA2 0.018 3.977 3.960 -0.000 0.000 0.156 57 G HA3 0.018 3.977 3.960 -0.000 0.000 0.156 57 G C 0.033 174.888 174.900 -0.075 0.000 1.012 57 G CA -0.321 44.759 45.100 -0.033 0.000 0.692 57 G HN 0.707 nan 8.290 nan 0.000 0.492 58 A N 0.160 122.941 122.820 -0.064 0.000 2.388 58 A HA 0.638 4.958 4.320 -0.000 0.000 0.257 58 A C 0.318 177.827 177.584 -0.126 0.000 1.095 58 A CA 0.052 52.005 52.037 -0.140 0.000 0.791 58 A CB 0.100 19.013 19.000 -0.145 0.000 1.029 58 A HN 0.536 nan 8.150 nan 0.000 0.489 59 N N 1.924 120.494 118.700 -0.217 0.000 2.437 59 N HA 0.358 5.098 4.740 -0.000 0.000 0.243 59 N C -0.956 174.551 175.510 -0.005 0.000 1.041 59 N CA -0.167 52.804 53.050 -0.132 0.000 0.940 59 N CB 1.014 39.331 38.487 -0.284 0.000 1.133 59 N HN 0.598 nan 8.380 nan 0.000 0.506 60 I N 2.579 123.138 120.570 -0.018 0.000 2.396 60 I HA 0.071 4.241 4.170 -0.000 0.000 0.289 60 I C -0.099 175.972 176.117 -0.075 0.000 1.056 60 I CA -0.562 60.698 61.300 -0.065 0.000 1.365 60 I CB 0.661 38.565 38.000 -0.160 0.000 1.407 60 I HN 0.199 nan 8.210 nan 0.000 0.509 61 V N 6.421 126.321 119.914 -0.024 0.000 2.394 61 V HA 0.167 4.287 4.120 -0.000 0.000 0.282 61 V C -0.269 175.798 176.094 -0.046 0.000 1.031 61 V CA -0.696 61.603 62.300 -0.002 0.000 0.881 61 V CB 1.051 32.903 31.823 0.049 0.000 0.982 61 V HN 0.566 nan 8.190 nan 0.000 0.451 62 H N 3.160 122.255 119.070 0.041 0.000 2.969 62 H HA 0.634 5.190 4.556 -0.000 0.000 0.269 62 H C 0.585 175.927 175.328 0.023 0.000 1.223 62 H CA 0.728 56.795 56.048 0.032 0.000 1.400 62 H CB 0.793 30.570 29.762 0.026 0.000 1.500 62 H HN 0.933 nan 8.280 nan 0.000 0.486 63 G N 0.568 109.433 108.800 0.108 0.000 2.649 63 G HA2 0.455 4.415 3.960 -0.000 0.000 0.290 63 G HA3 0.455 4.415 3.960 -0.000 0.000 0.290 63 G C -1.417 173.512 174.900 0.049 0.000 1.426 63 G CA -0.714 44.426 45.100 0.067 0.000 0.794 63 G HN 0.462 nan 8.290 nan 0.000 0.483 64 S N -1.253 114.465 115.700 0.028 0.000 2.549 64 S HA 0.443 4.913 4.470 -0.000 0.000 0.280 64 S C 1.270 175.869 174.600 -0.002 0.000 1.109 64 S CA -0.490 57.720 58.200 0.015 0.000 0.905 64 S CB 1.256 64.458 63.200 0.004 0.000 1.081 64 S HN 1.053 nan 8.310 nan 0.000 0.477 65 I N -0.025 120.547 120.570 0.004 0.000 3.111 65 I HA 0.205 4.375 4.170 -0.000 0.000 0.272 65 I C 0.113 176.189 176.117 -0.069 0.000 1.268 65 I CA 0.746 62.043 61.300 -0.006 0.000 1.467 65 I CB -0.182 37.837 38.000 0.031 0.000 1.087 65 I HN 0.384 nan 8.210 nan 0.000 0.467 66 D N 2.100 122.453 120.400 -0.078 0.000 2.538 66 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 66 D C -0.210 175.982 176.300 -0.180 0.000 1.191 66 D CA 0.499 54.420 54.000 -0.133 0.000 0.828 66 D CB 0.091 40.851 40.800 -0.067 0.000 0.981 66 D HN 0.405 nan 8.370 nan 0.000 0.490 67 D N -0.410 119.866 120.400 -0.206 0.000 2.337 67 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 67 D C 0.737 176.959 176.300 -0.131 0.000 1.331 67 D CA -0.423 53.483 54.000 -0.156 0.000 0.967 67 D CB 0.302 41.066 40.800 -0.059 0.000 1.382 67 D HN 0.065 nan 8.370 nan 0.000 0.549 68 H N 1.281 120.351 119.070 0.001 0.000 2.422 68 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 68 H C 2.052 177.374 175.328 -0.009 0.000 1.098 68 H CA 1.872 57.916 56.048 -0.007 0.000 1.315 68 H CB 0.532 30.289 29.762 -0.008 0.000 1.382 68 H HN 0.431 nan 8.280 nan 0.000 0.523 69 A N 0.485 123.363 122.820 0.097 0.000 1.969 69 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 69 A C 2.458 180.059 177.584 0.029 0.000 1.169 69 A CA 1.572 53.640 52.037 0.052 0.000 0.635 69 A CB -0.552 18.470 19.000 0.036 0.000 0.810 69 A HN 0.524 nan 8.150 nan 0.000 0.445 70 S N -0.628 115.085 115.700 0.021 0.000 2.414 70 S HA 0.070 4.540 4.470 -0.000 0.000 0.227 70 S C 1.905 176.514 174.600 0.013 0.000 1.022 70 S CA 0.880 59.091 58.200 0.018 0.000 0.958 70 S CB -0.484 62.728 63.200 0.020 0.000 0.797 70 S HN 0.420 nan 8.310 nan 0.000 0.493 71 L N 0.851 122.086 121.223 0.019 0.000 2.005 71 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 71 L C 2.804 179.677 176.870 0.004 0.000 1.072 71 L CA 1.439 56.289 54.840 0.017 0.000 0.744 71 L CB -0.616 41.467 42.059 0.039 0.000 0.895 71 L HN 0.348 nan 8.230 nan 0.000 0.433 72 V N -0.198 119.726 119.914 0.017 0.000 2.392 72 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 72 V C 2.526 178.606 176.094 -0.023 0.000 1.059 72 V CA 1.833 64.130 62.300 -0.005 0.000 1.051 72 V CB -0.261 31.566 31.823 0.006 0.000 0.658 72 V HN 0.455 nan 8.190 nan 0.000 0.455 73 E N 0.257 120.446 120.200 -0.019 0.000 2.031 73 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 73 E C 2.285 178.844 176.600 -0.067 0.000 0.994 73 E CA 1.633 58.013 56.400 -0.035 0.000 0.800 73 E CB -0.560 29.128 29.700 -0.019 0.000 0.752 73 E HN 0.680 nan 8.360 nan 0.000 0.447 74 A N 0.742 123.525 122.820 -0.060 0.000 2.019 74 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 74 A C 2.464 179.980 177.584 -0.114 0.000 1.164 74 A CA 1.133 53.114 52.037 -0.094 0.000 0.644 74 A CB -0.305 18.670 19.000 -0.041 0.000 0.805 74 A HN 0.129 nan 8.150 nan 0.000 0.449 75 V N -0.529 119.339 119.914 -0.076 0.000 2.649 75 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 75 V C 2.291 178.341 176.094 -0.073 0.000 1.054 75 V CA 1.794 64.053 62.300 -0.068 0.000 1.073 75 V CB -0.400 31.388 31.823 -0.057 0.000 0.699 75 V HN 0.516 nan 8.190 nan 0.000 0.463 76 K N 0.564 120.919 120.400 -0.075 0.000 2.063 76 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 76 K C 2.023 178.568 176.600 -0.092 0.000 1.048 76 K CA 1.890 58.136 56.287 -0.068 0.000 0.928 76 K CB -0.371 32.094 32.500 -0.059 0.000 0.713 76 K HN 0.539 nan 8.250 nan 0.000 0.442 77 N N 0.927 119.535 118.700 -0.154 0.000 2.364 77 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 77 N C 0.063 175.409 175.510 -0.275 0.000 1.022 77 N CA 0.682 53.577 53.050 -0.258 0.000 0.883 77 N CB 0.289 38.541 38.487 -0.391 0.000 0.965 77 N HN 0.015 nan 8.380 nan 0.000 0.438 78 V N -3.486 116.327 119.914 -0.168 0.000 3.074 78 V HA 0.394 4.513 4.120 -0.000 0.000 0.314 78 V C 0.149 176.252 176.094 0.014 0.000 1.117 78 V CA -0.858 61.403 62.300 -0.065 0.000 1.014 78 V CB 1.940 33.744 31.823 -0.032 0.000 1.057 78 V HN -0.135 nan 8.190 nan 0.000 0.438 79 D N 0.688 121.129 120.400 0.068 0.000 2.214 79 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 79 D C 0.665 177.028 176.300 0.105 0.000 0.973 79 D CA 1.944 55.994 54.000 0.083 0.000 0.880 79 D CB 1.092 41.954 40.800 0.103 0.000 1.031 79 D HN 0.656 nan 8.370 nan 0.000 0.468 80 V N 0.129 120.116 119.914 0.121 0.000 2.680 80 V HA 0.542 4.662 4.120 -0.000 0.000 0.309 80 V C -0.659 175.533 176.094 0.164 0.000 1.052 80 V CA -0.669 61.731 62.300 0.167 0.000 0.908 80 V CB 2.423 34.352 31.823 0.178 0.000 1.001 80 V HN -0.187 nan 8.190 nan 0.000 0.431 81 V N 6.789 126.860 119.914 0.261 0.000 2.370 81 V HA 0.524 4.644 4.120 -0.000 0.000 0.283 81 V C -0.028 176.336 176.094 0.450 0.000 1.023 81 V CA -0.293 62.188 62.300 0.303 0.000 0.857 81 V CB 1.325 33.303 31.823 0.259 0.000 0.985 81 V HN 0.808 nan 8.190 nan 0.000 0.443 82 I N 3.975 124.709 120.570 0.274 0.000 2.390 82 I HA 0.325 4.495 4.170 -0.000 0.000 0.283 82 I C 0.256 176.537 176.117 0.274 0.000 1.016 82 I CA -0.052 61.391 61.300 0.238 0.000 1.151 82 I CB 1.708 39.700 38.000 -0.014 0.000 1.293 82 I HN 0.573 nan 8.210 nan 0.000 0.458 83 S N 3.753 119.668 115.700 0.357 0.000 2.499 83 S HA 0.405 4.875 4.470 -0.000 0.000 0.279 83 S C 0.578 175.356 174.600 0.296 0.000 1.219 83 S CA -0.337 58.055 58.200 0.319 0.000 1.062 83 S CB 0.522 63.964 63.200 0.403 0.000 0.978 83 S HN 0.732 nan 8.310 nan 0.000 0.489 84 T N 1.527 116.205 114.554 0.207 0.000 3.487 84 T HA 0.326 4.676 4.350 -0.000 0.000 0.287 84 T C 0.290 175.082 174.700 0.153 0.000 1.004 84 T CA -0.251 61.951 62.100 0.171 0.000 0.977 84 T CB -0.811 68.053 68.868 -0.007 0.000 1.180 84 T HN 0.608 nan 8.240 nan 0.000 0.490 85 V N -0.491 119.525 119.914 0.170 0.000 3.319 85 V HA 0.838 4.958 4.120 -0.000 0.000 0.303 85 V C 1.008 177.189 176.094 0.144 0.000 1.094 85 V CA -0.286 62.099 62.300 0.141 0.000 1.106 85 V CB 0.071 31.974 31.823 0.135 0.000 1.099 85 V HN 0.492 nan 8.190 nan 0.000 0.476 86 G N 0.376 109.247 108.800 0.118 0.000 2.580 86 G HA2 0.353 4.313 3.960 -0.000 0.000 0.278 86 G HA3 0.353 4.313 3.960 -0.000 0.000 0.278 86 G C 0.801 175.762 174.900 0.102 0.000 1.212 86 G CA 0.142 45.308 45.100 0.110 0.000 0.939 86 G HN 1.026 nan 8.290 nan 0.000 0.513 87 S N -0.610 115.147 115.700 0.094 0.000 2.399 87 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 87 S C 2.482 177.127 174.600 0.074 0.000 1.022 87 S CA 1.131 59.383 58.200 0.085 0.000 0.983 87 S CB -0.329 62.919 63.200 0.079 0.000 0.803 87 S HN 0.453 nan 8.310 nan 0.000 0.480 88 L N 1.087 122.354 121.223 0.072 0.000 2.265 88 L HA -0.035 4.304 4.340 -0.000 0.000 0.215 88 L C 1.367 178.270 176.870 0.055 0.000 1.117 88 L CA 1.293 56.169 54.840 0.061 0.000 0.782 88 L CB -2.038 40.057 42.059 0.059 0.000 0.914 88 L HN 0.610 nan 8.230 nan 0.000 0.441 89 Q N -1.722 118.118 119.800 0.066 0.000 2.063 89 Q HA 0.239 4.579 4.340 -0.000 0.000 0.245 89 Q C 1.113 177.162 176.000 0.082 0.000 0.828 89 Q CA -0.351 55.492 55.803 0.067 0.000 1.089 89 Q CB 0.456 29.234 28.738 0.066 0.000 1.232 89 Q HN 0.100 nan 8.270 nan 0.000 0.445 90 I N 2.498 123.116 120.570 0.080 0.000 2.163 90 I HA -0.277 3.892 4.170 -0.000 0.000 0.243 90 I C 2.508 178.671 176.117 0.076 0.000 1.085 90 I CA 1.769 63.119 61.300 0.084 0.000 1.347 90 I CB -0.894 37.149 38.000 0.071 0.000 1.044 90 I HN 0.465 nan 8.210 nan 0.000 0.408 91 E N -0.055 120.179 120.200 0.058 0.000 2.268 91 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 91 E C 1.997 178.633 176.600 0.060 0.000 0.995 91 E CA 0.975 57.405 56.400 0.050 0.000 0.836 91 E CB -0.735 28.985 29.700 0.034 0.000 0.763 91 E HN 0.275 nan 8.360 nan 0.000 0.491 92 S N 0.429 116.168 115.700 0.066 0.000 2.561 92 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 92 S C 1.607 176.261 174.600 0.089 0.000 0.977 92 S CA 0.124 58.365 58.200 0.067 0.000 0.926 92 S CB -0.145 63.089 63.200 0.056 0.000 0.769 92 S HN 0.271 nan 8.310 nan 0.000 0.533 93 Q N 0.098 119.969 119.800 0.119 0.000 2.508 93 Q HA -0.012 4.328 4.340 -0.000 0.000 0.214 93 Q C 1.808 177.891 176.000 0.138 0.000 0.979 93 Q CA 0.535 56.442 55.803 0.172 0.000 0.911 93 Q CB -0.153 28.737 28.738 0.253 0.000 0.969 93 Q HN 0.369 nan 8.270 nan 0.000 0.504 94 V N 1.233 121.208 119.914 0.101 0.000 2.759 94 V HA -0.230 3.890 4.120 -0.000 0.000 0.256 94 V C 1.396 177.530 176.094 0.066 0.000 1.080 94 V CA 1.452 63.798 62.300 0.076 0.000 1.101 94 V CB -0.210 31.651 31.823 0.065 0.000 0.698 94 V HN 0.434 nan 8.190 nan 0.000 0.477 95 N N 0.274 119.027 118.700 0.089 0.000 2.171 95 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 95 N C 1.662 177.211 175.510 0.066 0.000 1.021 95 N CA 1.589 54.719 53.050 0.133 0.000 0.854 95 N CB -0.287 38.275 38.487 0.124 0.000 0.994 95 N HN 0.452 nan 8.380 nan 0.000 0.426 96 I N 0.686 121.257 120.570 0.003 0.000 2.286 96 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 96 I C 1.852 177.822 176.117 -0.245 0.000 1.115 96 I CA 0.845 62.067 61.300 -0.131 0.000 1.392 96 I CB -0.213 37.677 38.000 -0.183 0.000 1.065 96 I HN 0.035 nan 8.210 nan 0.000 0.418 97 I N 0.739 121.209 120.570 -0.168 0.000 2.252 97 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 97 I C 2.645 178.712 176.117 -0.082 0.000 1.102 97 I CA 1.366 62.587 61.300 -0.132 0.000 1.385 97 I CB -0.329 37.669 38.000 -0.004 0.000 1.064 97 I HN 0.159 nan 8.210 nan 0.000 0.414 98 K N 1.158 121.528 120.400 -0.051 0.000 2.057 98 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 98 K C 2.188 178.744 176.600 -0.074 0.000 1.049 98 K CA 1.455 57.703 56.287 -0.065 0.000 0.931 98 K CB -0.084 32.359 32.500 -0.094 0.000 0.714 98 K HN 0.300 nan 8.250 nan 0.000 0.440 99 A N 1.036 123.821 122.820 -0.058 0.000 1.930 99 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 99 A C 2.030 179.572 177.584 -0.071 0.000 1.175 99 A CA 1.144 53.152 52.037 -0.049 0.000 0.627 99 A CB -0.456 18.532 19.000 -0.020 0.000 0.815 99 A HN 0.306 nan 8.150 nan 0.000 0.443 100 I N -0.474 120.029 120.570 -0.112 0.000 2.286 100 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 100 I C 2.600 178.679 176.117 -0.062 0.000 1.115 100 I CA 1.586 62.819 61.300 -0.112 0.000 1.392 100 I CB -0.222 37.658 38.000 -0.199 0.000 1.065 100 I HN 0.376 nan 8.210 nan 0.000 0.418 101 K N 1.403 121.770 120.400 -0.055 0.000 2.025 101 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 101 K C 1.837 178.418 176.600 -0.032 0.000 1.049 101 K CA 1.667 57.934 56.287 -0.033 0.000 0.933 101 K CB -0.035 32.447 32.500 -0.031 0.000 0.714 101 K HN 0.359 nan 8.250 nan 0.000 0.438 102 E N 0.106 120.280 120.200 -0.043 0.000 2.106 102 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 102 E C 2.022 178.604 176.600 -0.030 0.000 0.984 102 E CA 1.055 57.431 56.400 -0.039 0.000 0.806 102 E CB 0.147 29.817 29.700 -0.049 0.000 0.750 102 E HN 0.083 nan 8.360 nan 0.000 0.458 103 V N -0.422 119.473 119.914 -0.032 0.000 2.283 103 V HA -0.080 4.040 4.120 -0.000 0.000 0.243 103 V C 1.906 177.988 176.094 -0.019 0.000 1.039 103 V CA 1.750 64.034 62.300 -0.027 0.000 1.016 103 V CB -0.571 31.232 31.823 -0.033 0.000 0.650 103 V HN 0.598 nan 8.190 nan 0.000 0.449 104 G N 0.002 108.793 108.800 -0.016 0.000 2.284 104 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.247 104 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.247 104 G C 1.139 176.039 174.900 -0.000 0.000 1.012 104 G CA 1.346 46.442 45.100 -0.006 0.000 0.618 104 G HN 0.735 nan 8.290 nan 0.000 0.521 105 T N -0.943 113.610 114.554 -0.003 0.000 3.118 105 T HA 0.445 4.795 4.350 -0.000 0.000 0.260 105 T C 0.939 175.649 174.700 0.016 0.000 1.139 105 T CA 0.807 62.909 62.100 0.004 0.000 1.085 105 T CB 0.262 69.128 68.868 -0.004 0.000 0.934 105 T HN 0.741 nan 8.240 nan 0.000 0.518 106 V N 3.217 123.142 119.914 0.019 0.000 2.432 106 V HA 0.235 4.355 4.120 -0.000 0.000 0.271 106 V C 1.148 177.280 176.094 0.062 0.000 1.046 106 V CA -0.769 61.557 62.300 0.044 0.000 0.945 106 V CB 1.162 33.008 31.823 0.037 0.000 0.992 106 V HN 0.304 nan 8.190 nan 0.000 0.471 107 K N 3.555 124.001 120.400 0.076 0.000 2.155 107 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 107 K C 0.829 177.488 176.600 0.099 0.000 1.052 107 K CA 0.612 56.946 56.287 0.077 0.000 0.948 107 K CB -0.018 32.532 32.500 0.082 0.000 0.728 107 K HN 0.458 nan 8.250 nan 0.000 0.448 108 R N -0.598 119.998 120.500 0.161 0.000 2.536 108 R HA 0.250 4.590 4.340 -0.000 0.000 0.269 108 R C -2.145 174.376 176.300 0.367 0.000 1.113 108 R CA -0.508 55.718 56.100 0.211 0.000 0.948 108 R CB 0.777 31.232 30.300 0.259 0.000 1.237 108 R HN -0.053 nan 8.270 nan 0.000 0.441 109 F N 5.144 125.189 119.950 0.157 0.000 2.449 109 F HA 0.554 5.080 4.527 -0.000 0.000 0.342 109 F C -1.523 174.407 175.800 0.216 0.000 1.127 109 F CA -1.634 56.499 58.000 0.223 0.000 0.975 109 F CB 0.750 39.847 39.000 0.163 0.000 1.146 109 F HN 0.429 nan 8.300 nan 0.000 0.444 110 F N 8.047 127.913 119.950 -0.141 0.000 2.350 110 F HA 0.416 4.943 4.527 -0.000 0.000 0.365 110 F C -2.019 173.357 175.800 -0.707 0.000 1.122 110 F CA -2.723 55.106 58.000 -0.286 0.000 1.139 110 F CB 0.348 39.342 39.000 -0.010 0.000 1.220 110 F HN 0.306 nan 8.300 nan 0.000 0.499 111 P HA 0.022 nan 4.420 nan 0.000 0.275 111 P C -0.219 177.018 177.300 -0.105 0.000 1.266 111 P CA -0.451 62.295 63.100 -0.589 0.000 0.793 111 P CB 1.051 32.473 31.700 -0.464 0.000 1.074 112 S N 0.659 116.398 115.700 0.064 0.000 2.498 112 S HA 0.073 4.543 4.470 -0.000 0.000 0.314 112 S C 0.465 175.134 174.600 0.115 0.000 1.141 112 S CA -0.166 58.172 58.200 0.231 0.000 1.087 112 S CB -0.929 62.413 63.200 0.236 0.000 1.178 112 S HN 0.270 nan 8.310 nan 0.000 0.533 113 E N 3.220 123.412 120.200 -0.013 0.000 3.376 113 E HA 0.278 4.628 4.350 -0.000 0.000 0.294 113 E C 0.066 176.666 176.600 -0.001 0.000 0.882 113 E CA -0.243 56.054 56.400 -0.171 0.000 1.130 113 E CB -0.394 29.054 29.700 -0.421 0.000 2.830 113 E HN 0.687 nan 8.360 nan 0.000 0.562 114 F N 0.169 120.156 119.950 0.061 0.000 3.093 114 F HA -0.234 4.292 4.527 -0.000 0.000 0.287 114 F C 0.773 176.557 175.800 -0.026 0.000 0.882 114 F CA 0.572 58.630 58.000 0.096 0.000 1.063 114 F CB -1.612 37.535 39.000 0.244 0.000 1.097 114 F HN 0.373 nan 8.300 nan 0.000 0.604 115 G N -1.069 107.727 108.800 -0.006 0.000 3.198 115 G HA2 0.453 4.413 3.960 -0.000 0.000 0.166 115 G HA3 0.453 4.413 3.960 -0.000 0.000 0.166 115 G C -0.571 174.244 174.900 -0.141 0.000 1.134 115 G CA -0.556 44.477 45.100 -0.112 0.000 0.941 115 G HN 0.017 nan 8.290 nan 0.000 0.639 116 N N 1.233 119.823 118.700 -0.183 0.000 2.444 116 N HA 0.313 5.053 4.740 -0.000 0.000 0.255 116 N C -0.829 174.493 175.510 -0.314 0.000 1.255 116 N CA -0.247 52.638 53.050 -0.274 0.000 0.933 116 N CB 1.145 39.355 38.487 -0.463 0.000 1.143 116 N HN 0.445 nan 8.380 nan 0.000 0.453 117 D N 0.538 120.795 120.400 -0.237 0.000 2.336 117 D HA 0.048 4.688 4.640 -0.000 0.000 0.249 117 D C 1.105 177.159 176.300 -0.410 0.000 1.213 117 D CA -0.530 53.321 54.000 -0.249 0.000 0.870 117 D CB 0.540 41.326 40.800 -0.023 0.000 1.076 117 D HN 0.299 nan 8.370 nan 0.000 0.483 118 V N 1.151 120.811 119.914 -0.423 0.000 3.078 118 V HA -0.048 4.072 4.120 -0.000 0.000 0.265 118 V C 0.867 176.759 176.094 -0.337 0.000 1.122 118 V CA 1.116 63.157 62.300 -0.432 0.000 1.141 118 V CB -0.267 31.388 31.823 -0.280 0.000 0.735 118 V HN 0.354 nan 8.190 nan 0.000 0.498 119 D N 0.785 120.993 120.400 -0.320 0.000 2.339 119 D HA 0.121 4.761 4.640 -0.000 0.000 0.217 119 D C 0.351 176.434 176.300 -0.361 0.000 1.050 119 D CA 0.363 54.197 54.000 -0.278 0.000 0.856 119 D CB -0.016 40.658 40.800 -0.209 0.000 0.922 119 D HN 0.538 nan 8.370 nan 0.000 0.518 120 N N 0.745 119.142 118.700 -0.506 0.000 2.711 120 N HA 0.122 4.862 4.740 -0.000 0.000 0.263 120 N C -0.827 174.295 175.510 -0.646 0.000 1.667 120 N CA -0.019 52.590 53.050 -0.735 0.000 0.785 120 N CB 2.229 39.841 38.487 -1.459 0.000 1.231 120 N HN -0.101 nan 8.380 nan 0.000 0.503 121 V N -1.518 118.091 119.914 -0.508 0.000 3.040 121 V HA 0.585 4.705 4.120 -0.000 0.000 0.312 121 V C -0.396 175.459 176.094 -0.399 0.000 1.115 121 V CA -0.746 61.342 62.300 -0.354 0.000 0.998 121 V CB 2.244 33.864 31.823 -0.337 0.000 1.042 121 V HN 0.255 nan 8.190 nan 0.000 0.433 122 H N 1.578 120.620 119.070 -0.047 0.000 2.534 122 H HA 0.779 5.335 4.556 -0.000 0.000 0.250 122 H C 0.621 176.003 175.328 0.090 0.000 1.256 122 H CA 0.477 56.529 56.048 0.006 0.000 1.000 122 H CB 0.576 30.329 29.762 -0.014 0.000 1.801 122 H HN 1.097 nan 8.280 nan 0.000 0.569 123 A N 0.996 123.937 122.820 0.202 0.000 2.386 123 A HA 0.489 4.809 4.320 -0.000 0.000 0.248 123 A C 0.440 178.147 177.584 0.204 0.000 1.082 123 A CA -0.370 51.834 52.037 0.278 0.000 0.789 123 A CB 0.256 19.492 19.000 0.393 0.000 1.025 123 A HN 0.326 nan 8.150 nan 0.000 0.490 124 V N -0.689 119.337 119.914 0.186 0.000 2.850 124 V HA 0.558 4.678 4.120 -0.000 0.000 0.315 124 V C 0.081 176.190 176.094 0.025 0.000 1.064 124 V CA -1.195 61.147 62.300 0.070 0.000 0.979 124 V CB 1.189 32.991 31.823 -0.035 0.000 1.039 124 V HN 0.833 nan 8.190 nan 0.000 0.452 125 E N 3.182 123.383 120.200 0.001 0.000 2.418 125 E HA 0.160 4.510 4.350 -0.000 0.000 0.261 125 E C -1.664 174.925 176.600 -0.018 0.000 1.070 125 E CA -1.492 54.899 56.400 -0.014 0.000 0.931 125 E CB 0.761 30.455 29.700 -0.010 0.000 0.954 125 E HN 0.653 nan 8.360 nan 0.000 0.439 126 P HA -0.044 nan 4.420 nan 0.000 0.236 126 P C 0.900 178.141 177.300 -0.098 0.000 1.177 126 P CA 0.803 63.886 63.100 -0.029 0.000 0.773 126 P CB 0.286 31.997 31.700 0.018 0.000 0.878 127 A N 1.735 124.465 122.820 -0.150 0.000 1.917 127 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 127 A C 2.414 179.748 177.584 -0.417 0.000 1.182 127 A CA 2.136 53.943 52.037 -0.384 0.000 0.633 127 A CB -1.337 17.478 19.000 -0.308 0.000 0.819 127 A HN 0.197 nan 8.150 nan 0.000 0.448 128 K N -0.369 119.963 120.400 -0.113 0.000 2.113 128 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 128 K C 2.031 178.627 176.600 -0.007 0.000 1.047 128 K CA 1.797 58.092 56.287 0.014 0.000 0.928 128 K CB -0.192 32.331 32.500 0.038 0.000 0.716 128 K HN 0.427 nan 8.250 nan 0.000 0.446 129 S N 0.014 115.682 115.700 -0.053 0.000 2.414 129 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 129 S C 1.824 176.397 174.600 -0.045 0.000 1.022 129 S CA 0.758 58.938 58.200 -0.034 0.000 0.958 129 S CB 0.119 63.300 63.200 -0.032 0.000 0.797 129 S HN 0.126 nan 8.310 nan 0.000 0.493 130 V N 1.506 121.344 119.914 -0.127 0.000 2.295 130 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 130 V C 1.811 177.900 176.094 -0.009 0.000 1.049 130 V CA 1.788 64.012 62.300 -0.127 0.000 1.024 130 V CB -0.815 30.839 31.823 -0.281 0.000 0.648 130 V HN 0.527 nan 8.190 nan 0.000 0.447 131 F N 0.178 120.117 119.950 -0.019 0.000 2.134 131 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 131 F C 2.551 178.308 175.800 -0.071 0.000 1.097 131 F CA 1.287 59.256 58.000 -0.052 0.000 1.264 131 F CB -0.231 38.733 39.000 -0.060 0.000 1.001 131 F HN 0.187 nan 8.300 nan 0.000 0.479 132 E N 0.115 120.390 120.200 0.125 0.000 2.204 132 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 132 E C 2.166 178.771 176.600 0.009 0.000 0.990 132 E CA 0.943 57.365 56.400 0.036 0.000 0.821 132 E CB -0.109 29.602 29.700 0.019 0.000 0.750 132 E HN 0.224 nan 8.360 nan 0.000 0.477 133 V N 1.340 121.266 119.914 0.020 0.000 2.427 133 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 133 V C 2.060 178.151 176.094 -0.004 0.000 1.051 133 V CA 1.608 63.914 62.300 0.009 0.000 1.048 133 V CB -0.291 31.544 31.823 0.019 0.000 0.666 133 V HN 0.180 nan 8.190 nan 0.000 0.456 134 K N 0.328 120.728 120.400 -0.000 0.000 2.062 134 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 134 K C 2.344 178.856 176.600 -0.146 0.000 1.051 134 K CA 1.325 57.577 56.287 -0.058 0.000 0.941 134 K CB -0.396 32.078 32.500 -0.042 0.000 0.719 134 K HN 0.442 nan 8.250 nan 0.000 0.440 135 A N 1.933 124.674 122.820 -0.132 0.000 1.940 135 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 135 A C 2.030 179.526 177.584 -0.147 0.000 1.176 135 A CA 1.569 53.499 52.037 -0.177 0.000 0.631 135 A CB -0.335 18.588 19.000 -0.128 0.000 0.814 135 A HN 0.190 nan 8.150 nan 0.000 0.446 136 K N -0.402 119.944 120.400 -0.089 0.000 2.217 136 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 136 K C 1.680 178.245 176.600 -0.059 0.000 1.051 136 K CA 1.159 57.409 56.287 -0.062 0.000 0.952 136 K CB -0.113 32.367 32.500 -0.033 0.000 0.736 136 K HN 0.293 nan 8.250 nan 0.000 0.453 137 V N 1.067 120.940 119.914 -0.068 0.000 2.453 137 V HA -0.156 3.963 4.120 -0.000 0.000 0.247 137 V C 2.195 178.238 176.094 -0.085 0.000 1.048 137 V CA 1.398 63.676 62.300 -0.037 0.000 1.049 137 V CB -0.379 31.435 31.823 -0.015 0.000 0.672 137 V HN 0.306 nan 8.190 nan 0.000 0.457 138 R N -0.090 120.273 120.500 -0.229 0.000 2.073 138 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 138 R C 2.507 178.710 176.300 -0.162 0.000 1.134 138 R CA 1.143 57.036 56.100 -0.344 0.000 0.952 138 R CB -0.328 29.567 30.300 -0.675 0.000 0.850 138 R HN 0.363 nan 8.270 nan 0.000 0.433 139 R N 0.351 120.778 120.500 -0.121 0.000 2.152 139 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 139 R C 2.011 178.296 176.300 -0.025 0.000 1.117 139 R CA 1.286 57.348 56.100 -0.064 0.000 0.981 139 R CB -0.536 29.733 30.300 -0.052 0.000 0.870 139 R HN 0.249 nan 8.270 nan 0.000 0.451 140 A N 0.972 123.785 122.820 -0.012 0.000 1.970 140 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 140 A C 2.265 179.880 177.584 0.051 0.000 1.170 140 A CA 0.572 52.621 52.037 0.021 0.000 0.645 140 A CB -0.285 18.734 19.000 0.032 0.000 0.816 140 A HN 0.135 nan 8.150 nan 0.000 0.447 141 I N -0.159 120.454 120.570 0.072 0.000 2.179 141 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 141 I C 2.469 178.652 176.117 0.109 0.000 1.088 141 I CA 1.710 63.091 61.300 0.134 0.000 1.357 141 I CB -0.444 37.659 38.000 0.172 0.000 1.051 141 I HN 0.421 nan 8.210 nan 0.000 0.409 142 E N 0.917 121.139 120.200 0.036 0.000 2.085 142 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 142 E C 2.308 178.954 176.600 0.076 0.000 0.994 142 E CA 1.381 57.827 56.400 0.076 0.000 0.801 142 E CB -0.245 29.468 29.700 0.022 0.000 0.743 142 E HN 0.531 nan 8.360 nan 0.000 0.453 143 A N 1.080 123.928 122.820 0.046 0.000 1.969 143 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 143 A C 1.877 179.486 177.584 0.041 0.000 1.169 143 A CA 1.290 53.349 52.037 0.037 0.000 0.635 143 A CB -0.200 18.814 19.000 0.023 0.000 0.810 143 A HN 0.031 nan 8.150 nan 0.000 0.445 144 E N -1.335 118.896 120.200 0.052 0.000 2.427 144 E HA 0.215 4.564 4.350 -0.000 0.000 0.196 144 E C 1.328 177.961 176.600 0.055 0.000 1.028 144 E CA 0.805 57.233 56.400 0.046 0.000 0.864 144 E CB -0.208 29.520 29.700 0.046 0.000 0.813 144 E HN 0.748 nan 8.360 nan 0.000 0.514 145 G N 0.394 109.242 108.800 0.079 0.000 2.143 145 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.249 145 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.249 145 G C 0.266 175.224 174.900 0.096 0.000 0.981 145 G CA 0.217 45.366 45.100 0.081 0.000 0.665 145 G HN 0.262 nan 8.290 nan 0.000 0.528 146 I N 2.932 123.582 120.570 0.134 0.000 2.588 146 I HA 0.215 4.385 4.170 -0.000 0.000 0.283 146 I C -1.194 175.034 176.117 0.185 0.000 1.119 146 I CA -1.825 59.563 61.300 0.148 0.000 1.419 146 I CB 0.814 38.917 38.000 0.172 0.000 1.394 146 I HN -0.038 nan 8.210 nan 0.000 0.562 147 P HA 0.078 nan 4.420 nan 0.000 0.271 147 P C -1.545 175.781 177.300 0.042 0.000 1.220 147 P CA 0.279 63.369 63.100 -0.015 0.000 0.768 147 P CB 0.267 31.953 31.700 -0.022 0.000 0.848 148 Y N -0.628 119.567 120.300 -0.176 0.000 2.609 148 Y HA 0.828 5.377 4.550 -0.000 0.000 0.342 148 Y C -0.979 174.557 175.900 -0.607 0.000 1.058 148 Y CA -1.110 56.778 58.100 -0.353 0.000 1.055 148 Y CB 1.231 39.432 38.460 -0.432 0.000 1.292 148 Y HN 0.206 nan 8.280 nan 0.000 0.476 149 T N 1.714 115.903 114.554 -0.609 0.000 3.071 149 T HA 0.360 4.710 4.350 -0.000 0.000 0.311 149 T C -1.680 172.663 174.700 -0.596 0.000 1.042 149 T CA -0.766 60.876 62.100 -0.763 0.000 1.028 149 T CB 0.557 68.731 68.868 -1.156 0.000 1.068 149 T HN 0.646 nan 8.240 nan 0.000 0.451 150 Y N 1.511 121.619 120.300 -0.320 0.000 2.342 150 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 150 Y C 0.124 175.788 175.900 -0.394 0.000 0.965 150 Y CA -1.219 56.667 58.100 -0.357 0.000 1.159 150 Y CB 1.159 39.440 38.460 -0.298 0.000 1.157 150 Y HN 0.284 nan 8.280 nan 0.000 0.486 151 V N 3.138 122.868 119.914 -0.307 0.000 2.370 151 V HA 0.151 4.271 4.120 -0.000 0.000 0.279 151 V C 0.071 175.965 176.094 -0.333 0.000 1.029 151 V CA -0.404 61.712 62.300 -0.305 0.000 0.870 151 V CB 1.540 33.208 31.823 -0.257 0.000 0.984 151 V HN 0.768 nan 8.190 nan 0.000 0.451 152 S N 3.024 118.565 115.700 -0.265 0.000 2.665 152 S HA 0.176 4.645 4.470 -0.000 0.000 0.230 152 S C 1.171 175.727 174.600 -0.073 0.000 1.326 152 S CA -0.077 58.004 58.200 -0.198 0.000 1.055 152 S CB 0.330 63.361 63.200 -0.281 0.000 1.178 152 S HN 0.958 nan 8.310 nan 0.000 0.489 153 S N 3.716 119.410 115.700 -0.009 0.000 2.593 153 S HA 0.181 4.651 4.470 -0.000 0.000 0.217 153 S C 0.743 175.338 174.600 -0.008 0.000 0.966 153 S CA 0.106 58.344 58.200 0.064 0.000 0.914 153 S CB -0.774 62.578 63.200 0.254 0.000 0.776 153 S HN 0.892 nan 8.310 nan 0.000 0.523 154 N N -0.594 118.049 118.700 -0.095 0.000 1.217 154 N HA -0.219 4.521 4.740 -0.000 0.000 0.134 154 N C -0.883 174.474 175.510 -0.255 0.000 0.831 154 N CA 1.232 54.168 53.050 -0.191 0.000 0.924 154 N CB -1.549 36.817 38.487 -0.201 0.000 1.146 154 N HN 0.446 nan 8.380 nan 0.000 0.558 155 C N 1.476 120.605 119.300 -0.285 0.000 2.394 155 C HA 0.393 4.853 4.460 -0.000 0.000 0.362 155 C C -0.002 175.142 174.990 0.256 0.000 1.268 155 C CA -0.503 58.403 59.018 -0.187 0.000 1.828 155 C CB -1.619 25.849 27.740 -0.453 0.000 2.442 155 C HN 0.288 nan 8.230 nan 0.000 0.549 156 F N 2.429 122.679 119.950 0.499 0.000 2.571 156 F HA 0.160 4.687 4.527 -0.000 0.000 0.390 156 F C 1.453 177.503 175.800 0.417 0.000 1.043 156 F CA 0.179 58.453 58.000 0.456 0.000 1.164 156 F CB -0.305 39.020 39.000 0.542 0.000 1.049 156 F HN 0.814 nan 8.300 nan 0.000 0.552 157 A N 3.833 126.881 122.820 0.381 0.000 1.908 157 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 157 A C 2.367 179.938 177.584 -0.021 0.000 1.181 157 A CA 1.658 53.689 52.037 -0.010 0.000 0.627 157 A CB -1.210 17.513 19.000 -0.462 0.000 0.818 157 A HN 0.860 nan 8.150 nan 0.000 0.445 158 G N -3.176 105.767 108.800 0.237 0.000 2.776 158 G HA2 0.071 4.031 3.960 -0.000 0.000 0.209 158 G HA3 0.071 4.031 3.960 -0.000 0.000 0.209 158 G C 1.016 176.142 174.900 0.376 0.000 1.145 158 G CA 1.186 46.510 45.100 0.374 0.000 0.791 158 G HN 0.584 nan 8.290 nan 0.000 0.530 159 Y N -0.726 119.698 120.300 0.207 0.000 2.740 159 Y HA 0.386 4.936 4.550 -0.000 0.000 0.257 159 Y C 1.933 177.826 175.900 -0.010 0.000 1.064 159 Y CA -0.276 57.840 58.100 0.027 0.000 1.351 159 Y CB -0.178 38.252 38.460 -0.051 0.000 1.439 159 Y HN 0.056 nan 8.280 nan 0.000 0.488 160 F N 0.084 120.008 119.950 -0.043 0.000 2.234 160 F HA -0.052 4.475 4.527 -0.000 0.000 0.296 160 F C 2.378 178.130 175.800 -0.079 0.000 1.089 160 F CA 1.098 59.068 58.000 -0.049 0.000 1.343 160 F CB -0.206 38.990 39.000 0.328 0.000 1.040 160 F HN 0.103 nan 8.300 nan 0.000 0.498 161 L N 0.036 121.243 121.223 -0.026 0.000 2.068 161 L HA -0.115 4.225 4.340 -0.000 0.000 0.204 161 L C 2.672 179.272 176.870 -0.450 0.000 1.076 161 L CA 1.126 55.641 54.840 -0.540 0.000 0.753 161 L CB -0.323 41.270 42.059 -0.776 0.000 0.910 161 L HN 0.075 nan 8.230 nan 0.000 0.439 162 R N -0.267 120.044 120.500 -0.316 0.000 2.152 162 R HA -0.156 4.183 4.340 -0.000 0.000 0.232 162 R C 2.150 178.162 176.300 -0.480 0.000 1.117 162 R CA 1.732 57.575 56.100 -0.429 0.000 0.981 162 R CB 0.008 30.220 30.300 -0.147 0.000 0.870 162 R HN 0.473 nan 8.270 nan 0.000 0.451 163 S N -0.620 114.867 115.700 -0.355 0.000 2.548 163 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 163 S C 0.864 175.259 174.600 -0.341 0.000 0.976 163 S CA -0.024 57.975 58.200 -0.335 0.000 0.908 163 S CB 0.298 63.300 63.200 -0.331 0.000 0.781 163 S HN 0.314 nan 8.310 nan 0.000 0.519 164 L N 0.368 121.371 121.223 -0.366 0.000 3.717 164 L HA -0.239 4.101 4.340 -0.000 0.000 0.414 164 L C 0.964 177.695 176.870 -0.231 0.000 1.228 164 L CA 0.560 55.205 54.840 -0.324 0.000 0.918 164 L CB -1.994 39.840 42.059 -0.375 0.000 1.865 164 L HN 1.056 nan 8.230 nan 0.000 0.922 165 A N -1.792 120.923 122.820 -0.176 0.000 2.860 165 A HA -0.246 4.073 4.320 -0.000 0.000 0.267 165 A C 0.676 178.094 177.584 -0.276 0.000 1.421 165 A CA 1.519 53.428 52.037 -0.213 0.000 0.831 165 A CB -1.205 17.443 19.000 -0.586 0.000 1.041 165 A HN 0.550 nan 8.150 nan 0.000 0.623 166 Q N -1.154 118.498 119.800 -0.246 0.000 2.331 166 Q HA 0.623 4.963 4.340 -0.000 0.000 0.257 166 Q C 1.458 177.339 176.000 -0.198 0.000 0.957 166 Q CA 0.388 56.067 55.803 -0.206 0.000 0.923 166 Q CB 1.132 29.762 28.738 -0.180 0.000 1.212 166 Q HN 1.028 nan 8.270 nan 0.000 0.443 167 A N 3.246 125.973 122.820 -0.155 0.000 1.969 167 A HA -0.275 4.045 4.320 -0.000 0.000 0.223 167 A C 1.699 179.224 177.584 -0.099 0.000 1.218 167 A CA 2.610 54.577 52.037 -0.118 0.000 0.667 167 A CB -0.632 18.327 19.000 -0.067 0.000 0.826 167 A HN 0.798 nan 8.150 nan 0.000 0.472 168 G N -1.486 107.260 108.800 -0.089 0.000 2.608 168 G HA2 0.349 4.309 3.960 -0.000 0.000 0.210 168 G HA3 0.349 4.309 3.960 -0.000 0.000 0.210 168 G C 0.692 175.552 174.900 -0.068 0.000 1.139 168 G CA 0.070 45.133 45.100 -0.062 0.000 0.812 168 G HN 0.422 nan 8.290 nan 0.000 0.529 169 L N 0.412 121.574 121.223 -0.102 0.000 2.482 169 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 169 L C 1.490 178.301 176.870 -0.098 0.000 1.228 169 L CA 0.148 54.928 54.840 -0.101 0.000 0.827 169 L CB 0.831 42.809 42.059 -0.136 0.000 1.099 169 L HN 0.010 nan 8.230 nan 0.000 0.494 170 T N -0.202 114.315 114.554 -0.062 0.000 3.043 170 T HA 0.492 4.842 4.350 -0.000 0.000 0.272 170 T C -0.196 174.494 174.700 -0.017 0.000 0.990 170 T CA 0.308 62.399 62.100 -0.015 0.000 0.897 170 T CB 0.183 69.070 68.868 0.032 0.000 1.111 170 T HN 0.721 nan 8.240 nan 0.000 0.529 171 A N 1.615 124.376 122.820 -0.099 0.000 2.604 171 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 171 A C -3.153 174.256 177.584 -0.291 0.000 1.067 171 A CA -1.446 50.508 52.037 -0.140 0.000 0.683 171 A CB 1.011 20.054 19.000 0.071 0.000 1.281 171 A HN 0.062 nan 8.150 nan 0.000 0.407 172 P HA 0.231 nan 4.420 nan 0.000 0.267 172 P C -2.423 174.635 177.300 -0.402 0.000 1.205 172 P CA -0.467 62.173 63.100 -0.767 0.000 0.765 172 P CB 0.034 30.706 31.700 -1.715 0.000 0.828 173 P HA 0.135 nan 4.420 nan 0.000 0.271 173 P C 0.053 177.509 177.300 0.260 0.000 1.216 173 P CA 0.109 63.217 63.100 0.013 0.000 0.776 173 P CB 1.149 32.832 31.700 -0.028 0.000 0.881 174 R N 1.143 121.791 120.500 0.247 0.000 2.365 174 R HA 0.036 4.376 4.340 -0.000 0.000 0.223 174 R C 1.168 177.544 176.300 0.127 0.000 0.899 174 R CA 0.447 56.700 56.100 0.256 0.000 1.059 174 R CB 0.217 30.632 30.300 0.192 0.000 1.086 174 R HN 0.561 nan 8.270 nan 0.000 0.522 175 D N 0.616 121.071 120.400 0.092 0.000 2.652 175 D HA -0.034 4.605 4.640 -0.000 0.000 0.261 175 D C 0.405 176.728 176.300 0.039 0.000 1.024 175 D CA 0.635 54.666 54.000 0.051 0.000 0.958 175 D CB 0.158 40.978 40.800 0.034 0.000 1.113 175 D HN 0.089 nan 8.370 nan 0.000 0.471 176 K N -0.155 120.262 120.400 0.029 0.000 2.556 176 K HA 0.587 4.907 4.320 -0.000 0.000 0.274 176 K C -1.333 175.253 176.600 -0.024 0.000 0.966 176 K CA -1.048 55.240 56.287 0.002 0.000 0.865 176 K CB 2.793 35.287 32.500 -0.011 0.000 1.444 176 K HN 0.014 nan 8.250 nan 0.000 0.433 177 V N -1.466 118.416 119.914 -0.053 0.000 2.876 177 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 177 V C -0.785 175.222 176.094 -0.146 0.000 1.085 177 V CA -1.012 61.228 62.300 -0.099 0.000 0.945 177 V CB 1.787 33.548 31.823 -0.104 0.000 1.017 177 V HN 0.558 nan 8.190 nan 0.000 0.428 178 V N 4.597 124.414 119.914 -0.162 0.000 2.328 178 V HA 0.496 4.616 4.120 -0.000 0.000 0.278 178 V C -0.176 175.779 176.094 -0.231 0.000 1.021 178 V CA -0.187 62.001 62.300 -0.187 0.000 0.838 178 V CB 1.171 32.920 31.823 -0.124 0.000 0.999 178 V HN 0.760 nan 8.190 nan 0.000 0.447 179 I N 6.079 126.442 120.570 -0.344 0.000 2.312 179 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 179 I C -0.040 175.997 176.117 -0.132 0.000 1.008 179 I CA -0.316 60.808 61.300 -0.294 0.000 1.226 179 I CB 1.202 38.931 38.000 -0.451 0.000 1.371 179 I HN 0.344 nan 8.210 nan 0.000 0.468 180 L N 6.185 127.389 121.223 -0.031 0.000 2.397 180 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 180 L C 1.313 178.280 176.870 0.162 0.000 1.148 180 L CA 0.155 55.041 54.840 0.078 0.000 0.825 180 L CB 0.384 42.500 42.059 0.095 0.000 1.117 180 L HN 0.947 nan 8.230 nan 0.000 0.456 181 G N 2.859 111.765 108.800 0.177 0.000 2.566 181 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.280 181 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.280 181 G C 0.472 175.502 174.900 0.216 0.000 1.225 181 G CA 0.425 45.625 45.100 0.167 0.000 0.966 181 G HN 0.928 nan 8.290 nan 0.000 0.560 182 D N 0.843 121.328 120.400 0.142 0.000 2.348 182 D HA 0.318 4.958 4.640 -0.000 0.000 0.211 182 D C 1.944 178.369 176.300 0.209 0.000 0.998 182 D CA 1.473 55.531 54.000 0.095 0.000 0.873 182 D CB -0.543 40.268 40.800 0.017 0.000 0.925 182 D HN 2.293 nan 8.370 nan 0.000 0.524 183 G N 0.782 109.727 108.800 0.240 0.000 2.159 183 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 183 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 183 G C 0.822 175.819 174.900 0.161 0.000 0.977 183 G CA 0.347 45.589 45.100 0.236 0.000 0.652 183 G HN 0.395 nan 8.290 nan 0.000 0.531 184 N N 0.446 119.210 118.700 0.107 0.000 2.280 184 N HA 0.332 5.072 4.740 -0.000 0.000 0.192 184 N C 1.177 176.709 175.510 0.036 0.000 1.109 184 N CA 0.708 53.797 53.050 0.065 0.000 0.855 184 N CB 0.430 38.938 38.487 0.035 0.000 0.974 184 N HN 0.809 nan 8.380 nan 0.000 0.482 185 A N 1.533 124.374 122.820 0.034 0.000 2.491 185 A HA 0.207 4.527 4.320 -0.000 0.000 0.261 185 A C 0.479 178.033 177.584 -0.050 0.000 1.101 185 A CA -0.138 51.885 52.037 -0.024 0.000 0.772 185 A CB 0.135 19.107 19.000 -0.046 0.000 1.043 185 A HN 0.145 nan 8.150 nan 0.000 0.501 186 R N 1.456 121.903 120.500 -0.088 0.000 2.441 186 R HA 0.494 4.834 4.340 -0.000 0.000 0.284 186 R C -0.646 175.511 176.300 -0.239 0.000 1.070 186 R CA -0.203 55.827 56.100 -0.117 0.000 1.047 186 R CB 1.105 31.346 30.300 -0.099 0.000 1.016 186 R HN 0.491 nan 8.270 nan 0.000 0.477 187 V N 2.837 122.570 119.914 -0.301 0.000 3.001 187 V HA 0.467 4.587 4.120 -0.000 0.000 0.314 187 V C -0.883 174.899 176.094 -0.520 0.000 1.099 187 V CA -0.806 61.161 62.300 -0.556 0.000 0.989 187 V CB 2.334 33.662 31.823 -0.824 0.000 1.040 187 V HN 0.517 nan 8.190 nan 0.000 0.434 188 V N 3.430 122.997 119.914 -0.578 0.000 2.588 188 V HA 0.707 4.827 4.120 -0.000 0.000 0.304 188 V C -1.539 174.271 176.094 -0.474 0.000 1.042 188 V CA -0.376 61.679 62.300 -0.408 0.000 0.877 188 V CB 1.558 33.242 31.823 -0.233 0.000 0.996 188 V HN 0.618 nan 8.190 nan 0.000 0.425 189 F N 5.115 125.018 119.950 -0.078 0.000 2.458 189 F HA 0.796 5.323 4.527 -0.000 0.000 0.336 189 F C 0.056 175.842 175.800 -0.024 0.000 1.114 189 F CA -0.831 57.143 58.000 -0.043 0.000 0.987 189 F CB 2.155 41.130 39.000 -0.041 0.000 1.130 189 F HN 0.350 nan 8.300 nan 0.000 0.458 190 V N 2.646 122.679 119.914 0.199 0.000 2.588 190 V HA 0.329 4.449 4.120 -0.000 0.000 0.304 190 V C -0.233 175.983 176.094 0.203 0.000 1.042 190 V CA -1.431 60.968 62.300 0.164 0.000 0.877 190 V CB 1.869 33.775 31.823 0.139 0.000 0.996 190 V HN 0.660 nan 8.190 nan 0.000 0.425 191 K N 2.094 122.605 120.400 0.184 0.000 2.350 191 K HA 0.154 4.474 4.320 -0.000 0.000 0.279 191 K C 0.833 177.505 176.600 0.119 0.000 1.027 191 K CA -0.202 56.188 56.287 0.172 0.000 0.969 191 K CB 0.939 33.589 32.500 0.250 0.000 0.954 191 K HN 0.695 nan 8.250 nan 0.000 0.474 192 E N 2.121 122.308 120.200 -0.022 0.000 2.130 192 E HA -0.238 4.111 4.350 -0.000 0.000 0.196 192 E C 1.363 177.768 176.600 -0.324 0.000 0.998 192 E CA 1.619 57.831 56.400 -0.313 0.000 0.806 192 E CB 0.093 29.192 29.700 -1.001 0.000 0.738 192 E HN 0.592 nan 8.360 nan 0.000 0.459 193 E N 0.844 120.943 120.200 -0.169 0.000 2.150 193 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 193 E C 1.174 177.814 176.600 0.066 0.000 0.985 193 E CA 0.997 57.429 56.400 0.053 0.000 0.814 193 E CB -0.286 29.489 29.700 0.125 0.000 0.752 193 E HN 0.324 nan 8.360 nan 0.000 0.466 194 D N 1.211 121.669 120.400 0.096 0.000 2.144 194 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 194 D C 2.194 178.627 176.300 0.222 0.000 0.978 194 D CA 0.556 54.631 54.000 0.126 0.000 0.833 194 D CB -0.199 40.745 40.800 0.240 0.000 0.961 194 D HN 0.225 nan 8.370 nan 0.000 0.470 195 I N 1.002 121.716 120.570 0.240 0.000 2.286 195 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 195 I C 2.517 178.780 176.117 0.243 0.000 1.115 195 I CA 1.303 62.787 61.300 0.306 0.000 1.392 195 I CB -0.411 37.769 38.000 0.299 0.000 1.065 195 I HN 0.015 nan 8.210 nan 0.000 0.418 196 G N 0.076 108.950 108.800 0.123 0.000 2.402 196 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 196 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 196 G C 1.653 176.571 174.900 0.030 0.000 1.162 196 G CA 1.275 46.410 45.100 0.059 0.000 0.777 196 G HN 0.260 nan 8.290 nan 0.000 0.539 197 T N 1.011 115.566 114.554 0.001 0.000 2.643 197 T HA -0.077 4.273 4.350 -0.000 0.000 0.264 197 T C 2.073 176.719 174.700 -0.088 0.000 1.045 197 T CA 1.158 63.201 62.100 -0.096 0.000 1.155 197 T CB -0.438 68.310 68.868 -0.199 0.000 0.863 197 T HN 0.259 nan 8.240 nan 0.000 0.420 198 F N 1.465 121.429 119.950 0.023 0.000 2.250 198 F HA -0.143 4.383 4.527 -0.000 0.000 0.301 198 F C 2.829 178.645 175.800 0.027 0.000 1.077 198 F CA 0.795 58.801 58.000 0.010 0.000 1.348 198 F CB -0.741 38.357 39.000 0.164 0.000 1.040 198 F HN 0.144 nan 8.300 nan 0.000 0.509 199 T N 0.397 115.121 114.554 0.282 0.000 2.777 199 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 199 T C 2.023 176.723 174.700 0.001 0.000 1.040 199 T CA 0.965 63.209 62.100 0.241 0.000 1.141 199 T CB -0.138 68.909 68.868 0.298 0.000 0.868 199 T HN 0.056 nan 8.240 nan 0.000 0.444 200 I N 1.176 121.694 120.570 -0.086 0.000 2.546 200 I HA -0.019 4.151 4.170 -0.000 0.000 0.255 200 I C 2.161 178.198 176.117 -0.133 0.000 1.163 200 I CA 1.217 62.407 61.300 -0.182 0.000 1.457 200 I CB -0.743 37.160 38.000 -0.161 0.000 1.092 200 I HN 0.267 nan 8.210 nan 0.000 0.434 201 K N 0.730 121.016 120.400 -0.190 0.000 2.365 201 K HA -0.008 4.312 4.320 -0.000 0.000 0.199 201 K C 1.884 178.343 176.600 -0.235 0.000 1.045 201 K CA 1.031 57.095 56.287 -0.372 0.000 0.962 201 K CB 0.127 32.067 32.500 -0.935 0.000 0.759 201 K HN 0.238 nan 8.250 nan 0.000 0.469 202 A N 0.697 123.544 122.820 0.045 0.000 2.147 202 A HA 0.023 4.343 4.320 -0.000 0.000 0.211 202 A C 2.143 179.955 177.584 0.380 0.000 1.160 202 A CA 0.166 52.413 52.037 0.349 0.000 0.781 202 A CB -0.099 19.180 19.000 0.465 0.000 0.842 202 A HN -0.003 nan 8.150 nan 0.000 0.475 203 V N 0.889 120.991 119.914 0.314 0.000 2.278 203 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 203 V C 1.673 177.912 176.094 0.242 0.000 1.062 203 V CA 2.595 65.069 62.300 0.291 0.000 1.038 203 V CB -0.374 31.431 31.823 -0.031 0.000 0.646 203 V HN 0.596 nan 8.190 nan 0.000 0.447 204 D N -1.822 118.688 120.400 0.183 0.000 2.407 204 D HA 0.074 4.714 4.640 -0.000 0.000 0.208 204 D C 0.506 176.885 176.300 0.132 0.000 1.083 204 D CA -0.081 54.008 54.000 0.149 0.000 0.844 204 D CB 0.220 41.107 40.800 0.144 0.000 0.967 204 D HN 0.396 nan 8.370 nan 0.000 0.506 205 D N 2.209 122.707 120.400 0.163 0.000 2.425 205 D HA 0.008 4.648 4.640 -0.000 0.000 0.247 205 D C -1.308 175.045 176.300 0.089 0.000 1.147 205 D CA -1.572 52.520 54.000 0.153 0.000 0.879 205 D CB 1.777 42.730 40.800 0.254 0.000 1.179 205 D HN -0.017 nan 8.370 nan 0.000 0.456 206 P HA 0.002 nan 4.420 nan 0.000 0.236 206 P C 0.829 178.122 177.300 -0.011 0.000 1.177 206 P CA 0.389 63.495 63.100 0.010 0.000 0.773 206 P CB 0.494 32.199 31.700 0.009 0.000 0.878 207 R N 0.220 120.723 120.500 0.005 0.000 2.189 207 R HA -0.001 4.339 4.340 -0.000 0.000 0.218 207 R C 1.968 178.248 176.300 -0.034 0.000 1.074 207 R CA 1.743 57.832 56.100 -0.019 0.000 0.991 207 R CB -0.797 29.488 30.300 -0.025 0.000 0.883 207 R HN 0.288 nan 8.270 nan 0.000 0.457 208 T N -2.103 112.442 114.554 -0.016 0.000 3.105 208 T HA 0.191 4.540 4.350 -0.000 0.000 0.253 208 T C 0.337 174.946 174.700 -0.151 0.000 1.047 208 T CA -0.436 61.632 62.100 -0.053 0.000 0.944 208 T CB 0.075 68.967 68.868 0.041 0.000 1.016 208 T HN -0.041 nan 8.240 nan 0.000 0.544 209 L N 2.703 123.837 121.223 -0.148 0.000 2.361 209 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 209 L C 0.188 176.838 176.870 -0.366 0.000 1.113 209 L CA 0.470 55.168 54.840 -0.236 0.000 0.849 209 L CB -0.601 41.360 42.059 -0.162 0.000 1.155 209 L HN 0.419 nan 8.230 nan 0.000 0.452 210 N N 3.092 121.399 118.700 -0.656 0.000 2.714 210 N HA -0.192 4.548 4.740 -0.000 0.000 0.253 210 N C -0.920 174.198 175.510 -0.655 0.000 1.024 210 N CA 0.450 52.794 53.050 -1.176 0.000 0.726 210 N CB -0.446 37.492 38.487 -0.914 0.000 0.908 210 N HN 0.522 nan 8.380 nan 0.000 0.542 211 K N 0.321 120.446 120.400 -0.458 0.000 2.400 211 K HA 0.456 4.776 4.320 -0.000 0.000 0.246 211 K C -0.065 176.427 176.600 -0.179 0.000 0.995 211 K CA -0.427 55.740 56.287 -0.200 0.000 0.840 211 K CB 1.527 33.943 32.500 -0.140 0.000 1.293 211 K HN -0.113 nan 8.250 nan 0.000 0.445 212 T N 1.814 116.319 114.554 -0.081 0.000 2.767 212 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 212 T C -0.314 174.191 174.700 -0.325 0.000 0.963 212 T CA -0.519 61.465 62.100 -0.193 0.000 1.019 212 T CB 0.419 69.129 68.868 -0.264 0.000 0.923 212 T HN 0.267 nan 8.240 nan 0.000 0.468 213 L N 5.408 126.440 121.223 -0.320 0.000 2.255 213 L HA 0.470 4.809 4.340 -0.000 0.000 0.289 213 L C -1.250 175.436 176.870 -0.305 0.000 1.046 213 L CA -0.431 54.288 54.840 -0.202 0.000 0.816 213 L CB -0.110 41.925 42.059 -0.040 0.000 1.197 213 L HN 0.548 nan 8.230 nan 0.000 0.427 214 Y N 4.981 125.248 120.300 -0.053 0.000 2.320 214 Y HA 0.444 4.994 4.550 -0.000 0.000 0.324 214 Y C 0.111 175.925 175.900 -0.145 0.000 1.190 214 Y CA -0.740 57.308 58.100 -0.086 0.000 1.215 214 Y CB 1.170 39.568 38.460 -0.104 0.000 1.221 214 Y HN 0.338 nan 8.280 nan 0.000 0.486 215 L N 4.511 125.734 121.223 0.000 0.000 2.426 215 L HA 0.431 4.771 4.340 -0.000 0.000 0.255 215 L C -0.177 176.609 176.870 -0.141 0.000 1.080 215 L CA -0.146 54.605 54.840 -0.149 0.000 0.960 215 L CB 0.285 42.270 42.059 -0.122 0.000 1.326 215 L HN 0.646 nan 8.230 nan 0.000 0.441 216 R N 2.874 123.285 120.500 -0.148 0.000 3.785 216 R HA 0.373 4.713 4.340 -0.000 0.000 0.255 216 R C -0.375 175.825 176.300 -0.166 0.000 1.485 216 R CA -0.436 55.565 56.100 -0.166 0.000 1.555 216 R CB 0.367 30.552 30.300 -0.191 0.000 1.362 216 R HN 0.483 nan 8.270 nan 0.000 0.702 217 L N 2.319 123.414 121.223 -0.213 0.000 2.433 217 L HA 0.124 4.464 4.340 -0.000 0.000 0.275 217 L C -1.424 175.413 176.870 -0.055 0.000 1.128 217 L CA -1.617 53.074 54.840 -0.248 0.000 0.875 217 L CB 0.364 42.038 42.059 -0.641 0.000 1.171 217 L HN -0.008 nan 8.230 nan 0.000 0.463 218 P HA -0.261 nan 4.420 nan 0.000 0.215 218 P C 1.352 178.736 177.300 0.140 0.000 1.163 218 P CA 1.803 64.961 63.100 0.096 0.000 0.894 218 P CB 0.293 32.063 31.700 0.117 0.000 0.791 219 A N -1.464 121.511 122.820 0.258 0.000 2.168 219 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 219 A C 1.604 179.332 177.584 0.240 0.000 1.152 219 A CA 1.372 53.557 52.037 0.247 0.000 0.716 219 A CB -1.027 18.150 19.000 0.294 0.000 0.794 219 A HN 0.153 nan 8.150 nan 0.000 0.465 220 N N -0.457 118.371 118.700 0.213 0.000 2.236 220 N HA 0.082 4.822 4.740 -0.000 0.000 0.196 220 N C -0.659 174.933 175.510 0.136 0.000 1.114 220 N CA 0.374 53.534 53.050 0.184 0.000 0.859 220 N CB 0.505 39.057 38.487 0.109 0.000 0.982 220 N HN 0.198 nan 8.380 nan 0.000 0.493 221 T N 2.113 116.710 114.554 0.071 0.000 2.756 221 T HA 0.637 4.987 4.350 -0.000 0.000 0.290 221 T C -0.068 174.659 174.700 0.044 0.000 0.985 221 T CA -0.576 61.525 62.100 0.001 0.000 0.955 221 T CB 0.516 69.353 68.868 -0.053 0.000 0.930 221 T HN 0.104 nan 8.240 nan 0.000 0.451 222 L N 0.188 121.448 121.223 0.061 0.000 2.671 222 L HA 0.855 5.195 4.340 -0.000 0.000 0.259 222 L C -0.234 176.695 176.870 0.099 0.000 1.021 222 L CA -1.310 53.590 54.840 0.100 0.000 0.871 222 L CB 1.714 43.875 42.059 0.171 0.000 1.472 222 L HN 0.529 nan 8.230 nan 0.000 0.410 223 S N 0.118 115.881 115.700 0.106 0.000 2.669 223 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 223 S C 0.844 175.567 174.600 0.204 0.000 1.225 223 S CA -0.844 57.431 58.200 0.125 0.000 0.991 223 S CB 1.616 64.873 63.200 0.095 0.000 0.987 223 S HN 0.807 nan 8.310 nan 0.000 0.552 224 L N 1.112 122.481 121.223 0.243 0.000 2.093 224 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 224 L C 2.364 179.318 176.870 0.141 0.000 1.085 224 L CA 1.325 56.291 54.840 0.210 0.000 0.755 224 L CB -0.816 41.328 42.059 0.142 0.000 0.904 224 L HN 0.799 nan 8.230 nan 0.000 0.435 225 N N -0.361 118.426 118.700 0.145 0.000 2.061 225 N HA -0.265 4.475 4.740 -0.000 0.000 0.193 225 N C 1.564 177.146 175.510 0.119 0.000 1.030 225 N CA 1.671 54.803 53.050 0.135 0.000 0.856 225 N CB -0.073 38.498 38.487 0.139 0.000 1.023 225 N HN 0.400 nan 8.380 nan 0.000 0.424 226 E N 0.365 120.636 120.200 0.119 0.000 2.110 226 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 226 E C 1.923 178.598 176.600 0.124 0.000 0.988 226 E CA 0.608 57.075 56.400 0.112 0.000 0.804 226 E CB -0.027 29.738 29.700 0.108 0.000 0.745 226 E HN 0.230 nan 8.360 nan 0.000 0.458 227 L N 0.568 121.875 121.223 0.139 0.000 2.056 227 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 227 L C 2.189 179.130 176.870 0.120 0.000 1.078 227 L CA 1.288 56.199 54.840 0.118 0.000 0.749 227 L CB -0.258 41.866 42.059 0.108 0.000 0.901 227 L HN -0.051 nan 8.230 nan 0.000 0.433 228 V N 0.058 120.037 119.914 0.109 0.000 2.343 228 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 228 V C 2.762 178.949 176.094 0.156 0.000 1.051 228 V CA 1.639 64.015 62.300 0.127 0.000 1.036 228 V CB -1.283 30.587 31.823 0.078 0.000 0.654 228 V HN 0.596 nan 8.190 nan 0.000 0.451 229 A N -0.430 122.464 122.820 0.124 0.000 1.969 229 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 229 A C 2.121 179.769 177.584 0.107 0.000 1.169 229 A CA 1.807 53.906 52.037 0.103 0.000 0.635 229 A CB -0.459 18.594 19.000 0.087 0.000 0.810 229 A HN 0.455 nan 8.150 nan 0.000 0.445 230 L N -2.160 119.144 121.223 0.136 0.000 2.056 230 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 230 L C 2.042 179.026 176.870 0.190 0.000 1.078 230 L CA 1.776 56.702 54.840 0.144 0.000 0.749 230 L CB -0.705 41.449 42.059 0.159 0.000 0.901 230 L HN 0.579 nan 8.230 nan 0.000 0.433 231 W N 0.724 122.037 121.300 0.022 0.000 2.518 231 W HA -0.048 4.612 4.660 -0.000 0.000 0.273 231 W C 2.375 178.905 176.519 0.019 0.000 1.247 231 W CA 1.248 58.604 57.345 0.019 0.000 1.288 231 W CB 0.066 29.527 29.460 0.002 0.000 1.107 231 W HN 0.247 nan 8.180 nan 0.000 0.586 232 E N -0.139 120.097 120.200 0.061 0.000 2.153 232 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 232 E C 1.964 178.496 176.600 -0.114 0.000 0.988 232 E CA 1.236 57.607 56.400 -0.049 0.000 0.811 232 E CB -0.184 29.529 29.700 0.021 0.000 0.746 232 E HN 0.245 nan 8.360 nan 0.000 0.466 233 K N 1.556 121.914 120.400 -0.070 0.000 2.001 233 K HA -0.158 4.161 4.320 -0.000 0.000 0.208 233 K C 1.983 178.507 176.600 -0.127 0.000 1.048 233 K CA 1.255 57.502 56.287 -0.066 0.000 0.932 233 K CB 0.129 32.623 32.500 -0.011 0.000 0.715 233 K HN -0.100 nan 8.250 nan 0.000 0.437 234 K N 0.409 120.701 120.400 -0.180 0.000 2.026 234 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 234 K C 1.900 178.295 176.600 -0.342 0.000 1.048 234 K CA 0.986 57.138 56.287 -0.225 0.000 0.929 234 K CB -0.117 32.250 32.500 -0.221 0.000 0.713 234 K HN 0.225 nan 8.250 nan 0.000 0.439 235 I N 2.154 122.361 120.570 -0.606 0.000 3.646 235 I HA -0.109 4.060 4.170 -0.000 0.000 0.301 235 I C -0.510 175.424 176.117 -0.306 0.000 1.276 235 I CA 0.634 61.592 61.300 -0.570 0.000 1.254 235 I CB -1.451 35.880 38.000 -1.116 0.000 1.020 235 I HN 0.251 nan 8.210 nan 0.000 0.473 236 D N 2.722 122.990 120.400 -0.220 0.000 2.813 236 D HA -0.244 4.396 4.640 -0.000 0.000 0.218 236 D C 0.167 176.407 176.300 -0.101 0.000 1.240 236 D CA 1.044 54.966 54.000 -0.129 0.000 0.644 236 D CB -0.398 40.345 40.800 -0.095 0.000 0.966 236 D HN 0.651 nan 8.370 nan 0.000 0.398 237 K N -2.261 118.075 120.400 -0.106 0.000 2.607 237 K HA 0.568 4.888 4.320 -0.000 0.000 0.287 237 K C -1.307 175.268 176.600 -0.042 0.000 0.996 237 K CA -1.105 55.143 56.287 -0.065 0.000 0.876 237 K CB 1.152 33.614 32.500 -0.063 0.000 1.496 237 K HN -0.148 nan 8.250 nan 0.000 0.415 238 T N 1.915 116.462 114.554 -0.013 0.000 2.795 238 T HA 0.385 4.735 4.350 -0.000 0.000 0.282 238 T C -0.509 174.204 174.700 0.023 0.000 0.980 238 T CA -0.686 61.420 62.100 0.010 0.000 1.012 238 T CB 0.558 69.434 68.868 0.015 0.000 0.936 238 T HN 0.293 nan 8.240 nan 0.000 0.457 239 L N 3.490 124.738 121.223 0.042 0.000 2.326 239 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 239 L C 0.757 177.645 176.870 0.030 0.000 1.092 239 L CA -0.202 54.667 54.840 0.048 0.000 0.810 239 L CB 0.505 42.609 42.059 0.075 0.000 1.153 239 L HN 0.502 nan 8.230 nan 0.000 0.439 240 E N 4.214 124.426 120.200 0.020 0.000 2.316 240 E HA 0.201 4.551 4.350 -0.000 0.000 0.275 240 E C -0.561 176.032 176.600 -0.012 0.000 1.029 240 E CA -0.217 56.190 56.400 0.011 0.000 0.871 240 E CB 0.697 30.403 29.700 0.010 0.000 1.022 240 E HN 0.288 nan 8.360 nan 0.000 0.418 241 K N 0.514 120.904 120.400 -0.017 0.000 2.259 241 K HA 0.802 5.122 4.320 -0.000 0.000 0.249 241 K C -0.693 175.851 176.600 -0.092 0.000 0.942 241 K CA -1.108 55.122 56.287 -0.095 0.000 0.816 241 K CB 2.323 34.734 32.500 -0.147 0.000 1.155 241 K HN 0.356 nan 8.250 nan 0.000 0.428 242 A N 2.121 124.824 122.820 -0.196 0.000 2.365 242 A HA 0.673 4.993 4.320 -0.000 0.000 0.318 242 A C -1.692 175.703 177.584 -0.315 0.000 1.091 242 A CA -0.723 51.234 52.037 -0.133 0.000 0.763 242 A CB 0.808 19.762 19.000 -0.077 0.000 1.248 242 A HN 0.670 nan 8.150 nan 0.000 0.442 243 Y N 1.087 121.393 120.300 0.010 0.000 2.328 243 Y HA 0.478 5.028 4.550 -0.000 0.000 0.336 243 Y C -0.254 175.656 175.900 0.016 0.000 0.960 243 Y CA -0.497 57.612 58.100 0.014 0.000 1.134 243 Y CB 2.367 40.837 38.460 0.017 0.000 1.166 243 Y HN 0.396 nan 8.280 nan 0.000 0.464 244 V N 6.816 126.831 119.914 0.168 0.000 2.313 244 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 244 V C -2.109 174.066 176.094 0.135 0.000 1.017 244 V CA -2.061 60.305 62.300 0.110 0.000 0.823 244 V CB 0.903 32.759 31.823 0.056 0.000 1.010 244 V HN 0.575 nan 8.190 nan 0.000 0.443 245 P HA 0.096 nan 4.420 nan 0.000 0.273 245 P C 0.815 178.174 177.300 0.099 0.000 1.250 245 P CA -0.112 63.048 63.100 0.099 0.000 0.793 245 P CB 1.499 33.241 31.700 0.070 0.000 1.011 246 E N 0.436 120.700 120.200 0.106 0.000 2.097 246 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 246 E C 1.404 178.053 176.600 0.081 0.000 1.000 246 E CA 1.651 58.133 56.400 0.136 0.000 0.804 246 E CB -0.109 29.680 29.700 0.149 0.000 0.740 246 E HN 0.367 nan 8.360 nan 0.000 0.454 247 E N 0.622 120.856 120.200 0.056 0.000 2.110 247 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 247 E C 1.850 178.463 176.600 0.022 0.000 0.988 247 E CA 1.371 57.788 56.400 0.029 0.000 0.804 247 E CB -0.172 29.545 29.700 0.029 0.000 0.745 247 E HN 0.387 nan 8.360 nan 0.000 0.458 248 E N 0.306 120.527 120.200 0.034 0.000 2.152 248 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 248 E C 1.856 178.473 176.600 0.027 0.000 0.983 248 E CA 0.704 57.121 56.400 0.030 0.000 0.818 248 E CB 0.235 29.959 29.700 0.040 0.000 0.758 248 E HN 0.087 nan 8.360 nan 0.000 0.467 249 V N 1.154 121.093 119.914 0.041 0.000 2.295 249 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 249 V C 2.315 178.401 176.094 -0.014 0.000 1.049 249 V CA 1.176 63.499 62.300 0.039 0.000 1.024 249 V CB -0.421 31.463 31.823 0.101 0.000 0.648 249 V HN 0.291 nan 8.190 nan 0.000 0.447 250 L N -0.237 120.954 121.223 -0.052 0.000 2.083 250 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 250 L C 2.364 179.208 176.870 -0.042 0.000 1.083 250 L CA 1.666 56.453 54.840 -0.088 0.000 0.752 250 L CB -1.085 40.916 42.059 -0.096 0.000 0.899 250 L HN 0.294 nan 8.230 nan 0.000 0.433 251 K N -0.639 119.750 120.400 -0.019 0.000 2.057 251 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 251 K C 2.182 178.778 176.600 -0.005 0.000 1.049 251 K CA 1.128 57.410 56.287 -0.008 0.000 0.931 251 K CB -0.414 32.086 32.500 0.000 0.000 0.714 251 K HN 0.243 nan 8.250 nan 0.000 0.440 252 L N 1.156 122.377 121.223 -0.002 0.000 2.012 252 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 252 L C 2.358 179.227 176.870 -0.001 0.000 1.073 252 L CA 1.318 56.158 54.840 0.002 0.000 0.748 252 L CB -0.259 41.805 42.059 0.008 0.000 0.891 252 L HN 0.190 nan 8.230 nan 0.000 0.431 253 I N -0.632 119.932 120.570 -0.009 0.000 2.127 253 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 253 I C 2.712 178.825 176.117 -0.006 0.000 1.075 253 I CA 1.330 62.624 61.300 -0.010 0.000 1.334 253 I CB -0.575 37.406 38.000 -0.032 0.000 1.040 253 I HN 0.265 nan 8.210 nan 0.000 0.405 254 A N 0.125 122.938 122.820 -0.011 0.000 1.978 254 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 254 A C 1.420 179.005 177.584 0.003 0.000 1.170 254 A CA 1.903 53.938 52.037 -0.005 0.000 0.636 254 A CB -0.447 18.548 19.000 -0.008 0.000 0.810 254 A HN 0.424 nan 8.150 nan 0.000 0.448 255 D N -0.302 120.100 120.400 0.002 0.000 2.427 255 D HA 0.165 4.805 4.640 -0.000 0.000 0.224 255 D C -0.428 175.877 176.300 0.007 0.000 1.157 255 D CA 0.366 54.370 54.000 0.005 0.000 0.828 255 D CB 0.279 41.081 40.800 0.003 0.000 0.974 255 D HN 0.180 nan 8.370 nan 0.000 0.498 256 T N 2.203 116.762 114.554 0.010 0.000 2.841 256 T HA 0.412 4.762 4.350 -0.000 0.000 0.283 256 T C -2.410 172.304 174.700 0.023 0.000 1.000 256 T CA -1.292 60.814 62.100 0.010 0.000 0.977 256 T CB 2.999 71.869 68.868 0.003 0.000 0.979 256 T HN -0.058 nan 8.240 nan 0.000 0.446 257 P HA 0.334 nan 4.420 nan 0.000 0.277 257 P C -0.323 177.029 177.300 0.086 0.000 1.271 257 P CA -0.728 62.411 63.100 0.065 0.000 0.795 257 P CB 0.630 32.367 31.700 0.060 0.000 1.101 258 F N 2.282 122.225 119.950 -0.011 0.000 2.553 258 F HA 0.137 4.664 4.527 -0.000 0.000 0.356 258 F C -1.039 174.755 175.800 -0.010 0.000 1.142 258 F CA -1.213 56.780 58.000 -0.013 0.000 1.322 258 F CB 0.012 39.004 39.000 -0.014 0.000 1.126 258 F HN 0.242 nan 8.300 nan 0.000 0.599 259 P HA 0.136 nan 4.420 nan 0.000 0.251 259 P C 0.770 177.836 177.300 -0.391 0.000 1.223 259 P CA 0.830 63.289 63.100 -1.069 0.000 0.796 259 P CB 0.041 30.974 31.700 -1.279 0.000 1.068 260 A N 1.941 124.624 122.820 -0.229 0.000 2.070 260 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 260 A C 2.041 179.592 177.584 -0.055 0.000 1.159 260 A CA 1.640 53.610 52.037 -0.111 0.000 0.656 260 A CB -1.568 17.386 19.000 -0.076 0.000 0.800 260 A HN 0.541 nan 8.150 nan 0.000 0.453 261 N N -0.222 118.456 118.700 -0.038 0.000 2.331 261 N HA -0.043 4.697 4.740 -0.000 0.000 0.180 261 N C 1.578 177.089 175.510 0.001 0.000 1.019 261 N CA 1.070 54.120 53.050 -0.001 0.000 0.881 261 N CB -0.376 38.127 38.487 0.026 0.000 0.972 261 N HN 0.508 nan 8.380 nan 0.000 0.435 262 I N 0.952 121.511 120.570 -0.019 0.000 2.286 262 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 262 I C 2.101 178.215 176.117 -0.006 0.000 1.104 262 I CA 0.690 61.975 61.300 -0.025 0.000 1.397 262 I CB -0.365 37.613 38.000 -0.037 0.000 1.072 262 I HN 0.166 nan 8.210 nan 0.000 0.417 263 S N 1.390 117.089 115.700 -0.002 0.000 2.359 263 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 263 S C 2.019 176.686 174.600 0.112 0.000 1.038 263 S CA 1.570 59.807 58.200 0.061 0.000 1.051 263 S CB -0.406 62.818 63.200 0.039 0.000 0.944 263 S HN 0.347 nan 8.310 nan 0.000 0.433 264 I N 1.467 122.083 120.570 0.077 0.000 2.394 264 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 264 I C 2.523 178.717 176.117 0.127 0.000 1.136 264 I CA 0.954 62.312 61.300 0.097 0.000 1.425 264 I CB -0.386 37.645 38.000 0.052 0.000 1.079 264 I HN 0.264 nan 8.210 nan 0.000 0.425 265 A N 0.781 123.656 122.820 0.092 0.000 1.970 265 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 265 A C 2.269 179.956 177.584 0.172 0.000 1.170 265 A CA 0.923 53.025 52.037 0.108 0.000 0.645 265 A CB -0.515 18.502 19.000 0.029 0.000 0.816 265 A HN 0.330 nan 8.150 nan 0.000 0.447 266 I N -0.598 120.062 120.570 0.150 0.000 2.252 266 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 266 I C 2.808 179.100 176.117 0.290 0.000 1.102 266 I CA 1.471 62.907 61.300 0.226 0.000 1.385 266 I CB -0.145 37.990 38.000 0.225 0.000 1.064 266 I HN 0.415 nan 8.210 nan 0.000 0.414 267 S N -0.085 115.823 115.700 0.346 0.000 2.399 267 S HA -0.304 4.166 4.470 -0.000 0.000 0.231 267 S C 2.113 176.932 174.600 0.365 0.000 1.022 267 S CA 1.790 60.255 58.200 0.440 0.000 0.983 267 S CB -0.415 63.022 63.200 0.396 0.000 0.803 267 S HN 0.602 nan 8.310 nan 0.000 0.480 268 H N 0.840 120.027 119.070 0.194 0.000 2.326 268 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 268 H C 2.416 177.818 175.328 0.123 0.000 1.081 268 H CA 2.228 58.365 56.048 0.148 0.000 1.334 268 H CB -0.866 28.962 29.762 0.111 0.000 1.385 268 H HN 0.421 nan 8.280 nan 0.000 0.504 269 S N -0.380 115.344 115.700 0.041 0.000 2.359 269 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 269 S C 2.204 176.742 174.600 -0.103 0.000 1.038 269 S CA 1.847 60.042 58.200 -0.008 0.000 1.051 269 S CB -0.546 62.787 63.200 0.222 0.000 0.944 269 S HN 0.493 nan 8.310 nan 0.000 0.433 270 I N -0.371 120.123 120.570 -0.126 0.000 2.094 270 I HA -0.095 4.075 4.170 -0.000 0.000 0.234 270 I C 2.020 177.827 176.117 -0.516 0.000 1.063 270 I CA 1.637 62.691 61.300 -0.410 0.000 1.328 270 I CB -0.484 37.132 38.000 -0.641 0.000 1.058 270 I HN 0.290 nan 8.210 nan 0.000 0.400 271 F N -0.348 119.548 119.950 -0.089 0.000 2.615 271 F HA -0.002 4.524 4.527 -0.000 0.000 0.297 271 F C 2.062 177.830 175.800 -0.053 0.000 1.124 271 F CA 0.481 58.442 58.000 -0.065 0.000 1.451 271 F CB -0.306 38.687 39.000 -0.013 0.000 1.103 271 F HN -0.167 nan 8.300 nan 0.000 0.569 272 V N -0.918 119.017 119.914 0.034 0.000 2.581 272 V HA -0.039 4.081 4.120 -0.000 0.000 0.240 272 V C 2.185 178.206 176.094 -0.122 0.000 1.054 272 V CA 0.951 63.240 62.300 -0.019 0.000 1.076 272 V CB -0.201 31.611 31.823 -0.018 0.000 0.748 272 V HN 0.012 nan 8.190 nan 0.000 0.474 273 K N 0.495 120.749 120.400 -0.244 0.000 2.228 273 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 273 K C 1.556 178.069 176.600 -0.145 0.000 1.051 273 K CA 0.958 57.122 56.287 -0.205 0.000 0.960 273 K CB -0.382 31.987 32.500 -0.218 0.000 0.743 273 K HN 0.600 nan 8.250 nan 0.000 0.458 274 G N 2.585 111.294 108.800 -0.152 0.000 2.160 274 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 274 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 274 G C 0.205 175.039 174.900 -0.110 0.000 1.022 274 G CA 0.445 45.452 45.100 -0.154 0.000 0.741 274 G HN 0.194 nan 8.290 nan 0.000 0.508 275 D N -0.149 120.202 120.400 -0.081 0.000 2.389 275 D HA -0.042 4.597 4.640 -0.000 0.000 0.221 275 D C 2.293 178.656 176.300 0.104 0.000 0.974 275 D CA 1.090 55.109 54.000 0.031 0.000 0.923 275 D CB 0.129 40.920 40.800 -0.015 0.000 0.892 275 D HN 0.744 nan 8.370 nan 0.000 0.518 276 Q N -1.116 118.652 119.800 -0.053 0.000 2.402 276 Q HA 0.021 4.361 4.340 -0.000 0.000 0.206 276 Q C 1.286 177.170 176.000 -0.194 0.000 0.919 276 Q CA 0.974 56.730 55.803 -0.079 0.000 0.923 276 Q CB 0.609 29.195 28.738 -0.253 0.000 1.048 276 Q HN 0.289 nan 8.270 nan 0.000 0.515 277 T N -2.869 111.562 114.554 -0.205 0.000 3.144 277 T HA 0.051 4.401 4.350 -0.000 0.000 0.290 277 T C 0.474 175.026 174.700 -0.246 0.000 0.966 277 T CA -0.259 61.655 62.100 -0.309 0.000 0.907 277 T CB -0.081 68.643 68.868 -0.240 0.000 1.152 277 T HN 0.127 nan 8.240 nan 0.000 0.532 278 N N 1.880 120.538 118.700 -0.069 0.000 2.295 278 N HA 0.264 5.004 4.740 -0.000 0.000 0.221 278 N C -0.291 175.295 175.510 0.126 0.000 1.129 278 N CA -0.884 52.171 53.050 0.007 0.000 0.836 278 N CB -0.591 37.910 38.487 0.023 0.000 1.040 278 N HN 0.679 nan 8.380 nan 0.000 0.494 279 F N -1.869 118.020 119.950 -0.102 0.000 2.654 279 F HA 0.671 5.198 4.527 -0.000 0.000 0.308 279 F C -0.913 174.793 175.800 -0.156 0.000 1.108 279 F CA -1.701 56.240 58.000 -0.099 0.000 0.957 279 F CB 0.713 39.667 39.000 -0.076 0.000 1.309 279 F HN -0.087 nan 8.300 nan 0.000 0.446 280 E N 1.922 122.062 120.200 -0.100 0.000 2.277 280 E HA 0.510 4.860 4.350 -0.000 0.000 0.274 280 E C -0.769 175.731 176.600 -0.166 0.000 1.022 280 E CA -0.619 55.652 56.400 -0.215 0.000 0.853 280 E CB 1.357 30.989 29.700 -0.113 0.000 1.086 280 E HN 0.706 nan 8.360 nan 0.000 0.397 281 I N 3.151 123.523 120.570 -0.329 0.000 2.581 281 I HA 0.172 4.342 4.170 -0.000 0.000 0.285 281 I C 1.033 177.106 176.117 -0.073 0.000 1.129 281 I CA 0.208 61.339 61.300 -0.281 0.000 1.397 281 I CB 0.155 37.920 38.000 -0.392 0.000 1.399 281 I HN 0.725 nan 8.210 nan 0.000 0.537 282 G N 7.439 116.256 108.800 0.028 0.000 2.494 282 G HA2 0.249 4.209 3.960 -0.000 0.000 0.270 282 G HA3 0.249 4.209 3.960 -0.000 0.000 0.270 282 G C -1.111 173.809 174.900 0.034 0.000 1.423 282 G CA -0.514 44.608 45.100 0.036 0.000 1.055 282 G HN 0.492 nan 8.290 nan 0.000 0.536 283 P HA -0.095 nan 4.420 nan 0.000 0.216 283 P C 1.281 178.598 177.300 0.029 0.000 1.150 283 P CA 1.833 64.944 63.100 0.019 0.000 0.837 283 P CB 0.075 31.782 31.700 0.013 0.000 0.786 284 A N -0.318 122.534 122.820 0.053 0.000 2.327 284 A HA 0.461 4.781 4.320 -0.000 0.000 0.228 284 A C 1.105 178.748 177.584 0.097 0.000 1.275 284 A CA 0.237 52.309 52.037 0.058 0.000 0.875 284 A CB -0.750 18.297 19.000 0.079 0.000 0.925 284 A HN 0.341 nan 8.150 nan 0.000 0.493 285 G N -1.825 107.058 108.800 0.139 0.000 2.537 285 G HA2 0.558 4.518 3.960 -0.000 0.000 0.308 285 G HA3 0.558 4.518 3.960 -0.000 0.000 0.308 285 G C -1.405 173.587 174.900 0.154 0.000 1.237 285 G CA -0.485 44.771 45.100 0.260 0.000 0.968 285 G HN 0.467 nan 8.290 nan 0.000 0.481 286 V N -0.391 119.635 119.914 0.187 0.000 3.120 286 V HA 0.628 4.748 4.120 -0.000 0.000 0.303 286 V C -1.472 174.685 176.094 0.105 0.000 1.238 286 V CA -0.839 61.507 62.300 0.078 0.000 1.008 286 V CB 2.285 34.111 31.823 0.004 0.000 1.064 286 V HN 0.758 nan 8.190 nan 0.000 0.434 287 E N 2.606 122.809 120.200 0.005 0.000 2.183 287 E HA 0.598 4.948 4.350 -0.000 0.000 0.271 287 E C 0.533 177.058 176.600 -0.125 0.000 0.919 287 E CA 0.128 56.510 56.400 -0.030 0.000 0.781 287 E CB 2.189 31.847 29.700 -0.069 0.000 1.140 287 E HN 0.823 nan 8.360 nan 0.000 0.402 288 A N 3.204 125.912 122.820 -0.187 0.000 2.067 288 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 288 A C 1.962 179.387 177.584 -0.266 0.000 1.158 288 A CA 1.711 53.582 52.037 -0.276 0.000 0.661 288 A CB -0.016 18.629 19.000 -0.592 0.000 0.801 288 A HN 0.494 nan 8.150 nan 0.000 0.452 289 S N -1.372 114.205 115.700 -0.204 0.000 2.439 289 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 289 S C 2.085 176.712 174.600 0.046 0.000 1.029 289 S CA 1.023 59.245 58.200 0.037 0.000 0.946 289 S CB -0.252 62.986 63.200 0.063 0.000 0.797 289 S HN 0.615 nan 8.310 nan 0.000 0.504 290 Q N 0.199 119.972 119.800 -0.045 0.000 2.269 290 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 290 Q C 1.740 177.672 176.000 -0.112 0.000 0.946 290 Q CA 0.823 56.594 55.803 -0.052 0.000 0.877 290 Q CB -0.189 28.511 28.738 -0.062 0.000 0.963 290 Q HN 0.486 nan 8.270 nan 0.000 0.472 291 L N -0.275 120.801 121.223 -0.245 0.000 2.162 291 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 291 L C 0.202 176.689 176.870 -0.639 0.000 1.086 291 L CA 1.087 55.623 54.840 -0.507 0.000 0.778 291 L CB 0.068 41.662 42.059 -0.774 0.000 0.928 291 L HN 0.114 nan 8.230 nan 0.000 0.446 292 Y N -0.664 119.754 120.300 0.195 0.000 2.562 292 Y HA 0.352 4.902 4.550 -0.000 0.000 0.363 292 Y C -1.662 174.405 175.900 0.279 0.000 0.991 292 Y CA -2.970 55.287 58.100 0.261 0.000 1.121 292 Y CB -0.224 38.488 38.460 0.419 0.000 1.159 292 Y HN 0.051 nan 8.280 nan 0.000 0.651 293 P HA -0.114 nan 4.420 nan 0.000 0.230 293 P C 0.069 177.478 177.300 0.183 0.000 1.158 293 P CA 1.233 64.454 63.100 0.201 0.000 0.769 293 P CB 0.318 32.088 31.700 0.117 0.000 0.807 294 D N -0.316 120.199 120.400 0.191 0.000 2.183 294 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 294 D C 0.709 177.076 176.300 0.112 0.000 0.969 294 D CA 0.197 54.279 54.000 0.136 0.000 0.842 294 D CB -0.924 39.957 40.800 0.136 0.000 0.957 294 D HN -0.032 nan 8.370 nan 0.000 0.484 295 V N 0.936 120.941 119.914 0.152 0.000 2.521 295 V HA 0.095 4.215 4.120 -0.000 0.000 0.286 295 V C 0.112 176.258 176.094 0.088 0.000 1.034 295 V CA -0.320 62.002 62.300 0.037 0.000 1.045 295 V CB 0.964 32.654 31.823 -0.221 0.000 0.974 295 V HN 0.052 nan 8.190 nan 0.000 0.480 296 K N 5.785 126.190 120.400 0.008 0.000 2.253 296 K HA 0.428 4.747 4.320 -0.000 0.000 0.277 296 K C -0.556 176.054 176.600 0.016 0.000 1.053 296 K CA -0.195 56.071 56.287 -0.035 0.000 0.892 296 K CB 0.570 33.046 32.500 -0.040 0.000 1.102 296 K HN 0.657 nan 8.250 nan 0.000 0.469 297 Y N -1.175 119.188 120.300 0.106 0.000 2.457 297 Y HA 0.533 5.083 4.550 -0.000 0.000 0.333 297 Y C 0.097 176.082 175.900 0.142 0.000 1.119 297 Y CA -1.348 56.833 58.100 0.134 0.000 1.143 297 Y CB 0.801 39.421 38.460 0.265 0.000 1.230 297 Y HN 0.283 nan 8.280 nan 0.000 0.469 298 T N 2.949 117.716 114.554 0.355 0.000 2.853 298 T HA 0.186 4.536 4.350 -0.000 0.000 0.298 298 T C 0.363 175.314 174.700 0.419 0.000 0.978 298 T CA -0.061 62.220 62.100 0.301 0.000 1.152 298 T CB -0.033 69.023 68.868 0.312 0.000 0.914 298 T HN 0.858 nan 8.240 nan 0.000 0.539 299 T N 0.312 115.043 114.554 0.294 0.000 2.849 299 T HA 0.238 4.587 4.350 -0.000 0.000 0.284 299 T C 1.629 176.496 174.700 0.279 0.000 1.004 299 T CA -0.943 61.349 62.100 0.320 0.000 1.021 299 T CB 0.734 69.723 68.868 0.202 0.000 1.013 299 T HN 0.187 nan 8.240 nan 0.000 0.527 300 V N 0.862 120.918 119.914 0.237 0.000 2.407 300 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 300 V C 2.646 178.853 176.094 0.188 0.000 1.055 300 V CA 2.054 64.454 62.300 0.166 0.000 1.049 300 V CB -0.782 31.114 31.823 0.122 0.000 0.662 300 V HN 0.983 nan 8.190 nan 0.000 0.455 301 D N -0.439 120.069 120.400 0.181 0.000 2.144 301 D HA -0.192 4.448 4.640 -0.000 0.000 0.200 301 D C 2.193 178.604 176.300 0.185 0.000 0.978 301 D CA 1.442 55.544 54.000 0.171 0.000 0.833 301 D CB 0.220 41.101 40.800 0.135 0.000 0.961 301 D HN 0.613 nan 8.370 nan 0.000 0.470 302 E N -0.745 119.566 120.200 0.186 0.000 2.031 302 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 302 E C 2.171 178.905 176.600 0.222 0.000 0.994 302 E CA 0.741 57.244 56.400 0.173 0.000 0.800 302 E CB -0.271 29.524 29.700 0.158 0.000 0.752 302 E HN 0.332 nan 8.360 nan 0.000 0.447 303 Y N 0.772 121.164 120.300 0.153 0.000 2.224 303 Y HA -0.159 4.391 4.550 -0.000 0.000 0.289 303 Y C 1.993 178.057 175.900 0.273 0.000 1.146 303 Y CA 1.341 59.558 58.100 0.195 0.000 1.182 303 Y CB 0.111 38.670 38.460 0.165 0.000 0.983 303 Y HN 0.074 nan 8.280 nan 0.000 0.524 304 L N -1.276 120.207 121.223 0.434 0.000 2.179 304 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 304 L C 2.383 179.515 176.870 0.437 0.000 1.096 304 L CA 1.076 56.170 54.840 0.423 0.000 0.779 304 L CB -0.512 41.746 42.059 0.332 0.000 0.922 304 L HN 0.120 nan 8.230 nan 0.000 0.443 305 S N 0.351 116.222 115.700 0.285 0.000 2.419 305 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 305 S C 1.553 176.237 174.600 0.140 0.000 1.019 305 S CA 1.389 59.706 58.200 0.195 0.000 0.982 305 S CB -0.368 62.903 63.200 0.118 0.000 0.789 305 S HN 0.488 nan 8.310 nan 0.000 0.490 306 N N 1.086 119.832 118.700 0.077 0.000 2.166 306 N HA -0.017 4.722 4.740 -0.000 0.000 0.186 306 N C 1.001 176.372 175.510 -0.231 0.000 1.019 306 N CA 1.079 54.044 53.050 -0.143 0.000 0.856 306 N CB -0.420 37.839 38.487 -0.380 0.000 0.993 306 N HN 0.422 nan 8.380 nan 0.000 0.426 307 F N 0.119 120.127 119.950 0.097 0.000 2.780 307 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 307 F C 1.085 177.055 175.800 0.284 0.000 1.146 307 F CA -0.201 57.898 58.000 0.165 0.000 1.428 307 F CB -0.200 38.888 39.000 0.147 0.000 1.115 307 F HN -0.231 nan 8.300 nan 0.000 0.583 308 V N 0.000 120.126 119.914 0.353 0.000 2.409 308 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 308 V CA 0.000 62.418 62.300 0.196 0.000 1.235 308 V CB 0.000 31.888 31.823 0.109 0.000 1.184 308 V HN 0.000 nan 8.190 nan 0.000 0.556