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 3jxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHPFVKALQE HFTAHQNPEK AEPMARYMKN HFLFLGIQTP ERRQLLKDII DATA SEQUENCE QIHTLPDQKD FQIIIRELWD LPEREFQAAA LDIMQKYKKH INETHIPFLE DATA SEQUENCE ELIVTKSWWD SVDSIVPTFL GDIFLKHPEL ISAYIPKWIA SDNIWLQRAA DATA SEQUENCE ILFQLKYKQK MDEELLFWII GQLHSSKEFF IQKAIGWVLR EYAKTNPDVV DATA SEQUENCE WEYVQNNELA PLSKREAIKH IKQNY 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 H N 4.958 124.024 119.070 -0.007 0.000 3.004 2 H HA 0.069 4.621 4.556 -0.006 0.000 0.316 2 H C -1.515 173.833 175.328 0.032 0.000 1.014 2 H CA -0.293 55.766 56.048 0.019 0.000 1.454 2 H CB 1.026 30.804 29.762 0.025 0.000 1.472 2 H HN 0.010 nan 8.280 nan 0.000 0.571 3 P HA -0.252 nan 4.420 nan 0.000 0.216 3 P C 1.380 178.758 177.300 0.130 0.000 1.150 3 P CA 1.238 64.398 63.100 0.099 0.000 0.843 3 P CB -0.041 31.709 31.700 0.083 0.000 0.787 4 F N 0.916 121.006 119.950 0.232 0.000 2.102 4 F HA -0.190 4.331 4.527 -0.009 0.000 0.298 4 F C 2.190 177.907 175.800 -0.139 0.000 1.105 4 F CA 1.389 59.341 58.000 -0.081 0.000 1.239 4 F CB -0.691 38.317 39.000 0.013 0.000 0.991 4 F HN -0.319 nan 8.300 nan 0.000 0.474 5 V N 0.565 120.588 119.914 0.182 0.000 2.295 5 V HA -0.291 3.824 4.120 -0.007 0.000 0.246 5 V C 2.467 178.483 176.094 -0.131 0.000 1.049 5 V CA 1.872 64.174 62.300 0.003 0.000 1.024 5 V CB -0.662 31.168 31.823 0.012 0.000 0.648 5 V HN 0.200 nan 8.190 nan 0.000 0.447 6 K N 0.463 120.818 120.400 -0.074 0.000 2.097 6 K HA -0.032 4.284 4.320 -0.007 0.000 0.206 6 K C 2.273 178.813 176.600 -0.100 0.000 1.049 6 K CA 1.544 57.779 56.287 -0.087 0.000 0.933 6 K CB -0.920 31.559 32.500 -0.034 0.000 0.717 6 K HN 0.478 nan 8.250 nan 0.000 0.442 7 A N 1.184 123.909 122.820 -0.159 0.000 1.902 7 A HA -0.151 4.165 4.320 -0.007 0.000 0.217 7 A C 2.245 179.726 177.584 -0.171 0.000 1.181 7 A CA 1.259 53.189 52.037 -0.177 0.000 0.623 7 A CB -0.589 18.181 19.000 -0.384 0.000 0.818 7 A HN 0.206 nan 8.150 nan 0.000 0.443 8 L N -0.213 120.819 121.223 -0.317 0.000 2.046 8 L HA -0.209 4.127 4.340 -0.007 0.000 0.208 8 L C 2.629 179.414 176.870 -0.141 0.000 1.077 8 L CA 2.538 57.193 54.840 -0.308 0.000 0.747 8 L CB -0.589 41.193 42.059 -0.462 0.000 0.896 8 L HN 0.630 nan 8.230 nan 0.000 0.432 9 Q N -0.376 119.350 119.800 -0.123 0.000 2.084 9 Q HA -0.259 4.076 4.340 -0.007 0.000 0.202 9 Q C 1.957 178.069 176.000 0.187 0.000 0.978 9 Q CA 2.132 57.933 55.803 -0.003 0.000 0.844 9 Q CB -0.154 28.424 28.738 -0.265 0.000 0.898 9 Q HN 0.808 nan 8.270 nan 0.000 0.426 10 E N -1.175 119.095 120.200 0.115 0.000 2.106 10 E HA -0.247 4.098 4.350 -0.007 0.000 0.192 10 E C 1.899 178.667 176.600 0.281 0.000 0.984 10 E CA 1.200 57.697 56.400 0.161 0.000 0.806 10 E CB -0.500 29.262 29.700 0.102 0.000 0.750 10 E HN 0.412 nan 8.360 nan 0.000 0.458 11 H N 0.409 119.594 119.070 0.192 0.000 2.293 11 H HA -0.100 4.451 4.556 -0.009 0.000 0.300 11 H C 1.615 177.226 175.328 0.472 0.000 1.082 11 H CA 1.574 57.803 56.048 0.301 0.000 1.308 11 H CB -0.385 29.518 29.762 0.235 0.000 1.375 11 H HN 0.120 nan 8.280 nan 0.000 0.495 12 F N 0.469 120.520 119.950 0.169 0.000 2.091 12 F HA -0.232 4.288 4.527 -0.010 0.000 0.299 12 F C 2.777 178.616 175.800 0.065 0.000 1.103 12 F CA 1.822 59.850 58.000 0.046 0.000 1.228 12 F CB -1.224 37.774 39.000 -0.003 0.000 0.984 12 F HN 0.179 nan 8.300 nan 0.000 0.477 13 T N -0.114 114.644 114.554 0.339 0.000 2.746 13 T HA -0.171 4.175 4.350 -0.007 0.000 0.267 13 T C 2.211 176.970 174.700 0.098 0.000 1.039 13 T CA 1.404 63.624 62.100 0.200 0.000 1.142 13 T CB -0.732 68.255 68.868 0.197 0.000 0.866 13 T HN 0.277 nan 8.240 nan 0.000 0.444 14 A N 0.848 123.722 122.820 0.090 0.000 2.125 14 A HA -0.130 4.186 4.320 -0.007 0.000 0.219 14 A C 1.566 178.975 177.584 -0.291 0.000 1.156 14 A CA 1.103 53.093 52.037 -0.078 0.000 0.671 14 A CB -0.510 18.448 19.000 -0.069 0.000 0.794 14 A HN 0.649 nan 8.150 nan 0.000 0.459 15 H N -0.391 118.644 119.070 -0.057 0.000 2.512 15 H HA 0.114 4.667 4.556 -0.005 0.000 0.276 15 H C 0.226 175.488 175.328 -0.110 0.000 1.126 15 H CA 0.039 56.020 56.048 -0.112 0.000 1.060 15 H CB -0.003 29.631 29.762 -0.212 0.000 1.646 15 H HN 0.858 nan 8.280 nan 0.000 0.571 16 Q N 1.285 121.083 119.800 -0.004 0.000 2.492 16 Q HA 0.088 4.424 4.340 -0.007 0.000 0.238 16 Q C -0.237 175.750 176.000 -0.021 0.000 1.045 16 Q CA -0.207 55.585 55.803 -0.018 0.000 0.934 16 Q CB 0.985 29.724 28.738 0.003 0.000 1.276 16 Q HN 0.016 nan 8.270 nan 0.000 0.521 17 N N 1.222 119.910 118.700 -0.020 0.000 2.653 17 N HA 0.270 5.006 4.740 -0.007 0.000 0.261 17 N C -2.545 172.958 175.510 -0.012 0.000 1.216 17 N CA -2.018 51.020 53.050 -0.020 0.000 0.784 17 N CB 1.641 40.111 38.487 -0.029 0.000 1.327 17 N HN 0.277 nan 8.380 nan 0.000 0.539 18 P HA -0.101 nan 4.420 nan 0.000 0.217 18 P C 0.864 178.160 177.300 -0.007 0.000 1.148 18 P CA 1.065 64.165 63.100 0.001 0.000 0.828 18 P CB 0.502 32.202 31.700 0.001 0.000 0.783 19 E N -0.496 119.696 120.200 -0.015 0.000 2.204 19 E HA -0.112 4.234 4.350 -0.007 0.000 0.194 19 E C 1.772 178.354 176.600 -0.031 0.000 0.989 19 E CA 1.004 57.392 56.400 -0.020 0.000 0.824 19 E CB -0.753 28.935 29.700 -0.021 0.000 0.756 19 E HN 0.511 nan 8.360 nan 0.000 0.477 20 K N -0.362 120.016 120.400 -0.036 0.000 2.323 20 K HA 0.263 4.579 4.320 -0.007 0.000 0.197 20 K C 2.309 178.868 176.600 -0.069 0.000 1.043 20 K CA 0.562 56.815 56.287 -0.056 0.000 0.997 20 K CB 0.118 32.583 32.500 -0.058 0.000 0.807 20 K HN 0.221 nan 8.250 nan 0.000 0.497 21 A N 1.573 124.375 122.820 -0.031 0.000 1.933 21 A HA -0.214 4.102 4.320 -0.007 0.000 0.218 21 A C 2.057 179.620 177.584 -0.035 0.000 1.175 21 A CA 1.750 53.787 52.037 0.000 0.000 0.628 21 A CB -0.297 18.736 19.000 0.056 0.000 0.814 21 A HN 0.224 nan 8.150 nan 0.000 0.444 22 E N 0.332 120.514 120.200 -0.030 0.000 2.031 22 E HA -0.101 4.245 4.350 -0.007 0.000 0.193 22 E C -0.644 175.923 176.600 -0.055 0.000 0.994 22 E CA 2.029 58.413 56.400 -0.027 0.000 0.800 22 E CB -1.095 28.596 29.700 -0.016 0.000 0.752 22 E HN 0.430 nan 8.360 nan 0.000 0.447 23 P HA -0.069 nan 4.420 nan 0.000 0.217 23 P C 1.455 178.676 177.300 -0.132 0.000 1.151 23 P CA 1.509 64.563 63.100 -0.076 0.000 0.828 23 P CB -0.136 31.516 31.700 -0.080 0.000 0.788 24 M N -0.751 118.689 119.600 -0.267 0.000 2.117 24 M HA -0.141 4.335 4.480 -0.007 0.000 0.262 24 M C 2.171 178.028 176.300 -0.739 0.000 1.065 24 M CA 2.142 57.109 55.300 -0.556 0.000 1.114 24 M CB -0.959 31.145 32.600 -0.827 0.000 1.361 24 M HN -0.094 nan 8.290 nan 0.000 0.408 25 A N 0.813 123.335 122.820 -0.497 0.000 1.930 25 A HA -0.179 4.137 4.320 -0.007 0.000 0.217 25 A C 2.126 179.729 177.584 0.033 0.000 1.175 25 A CA 1.809 53.803 52.037 -0.072 0.000 0.627 25 A CB -0.715 18.383 19.000 0.163 0.000 0.815 25 A HN 0.589 nan 8.150 nan 0.000 0.443 26 R N -1.996 118.512 120.500 0.014 0.000 2.115 26 R HA -0.129 4.206 4.340 -0.007 0.000 0.226 26 R C 2.024 178.427 176.300 0.172 0.000 1.100 26 R CA 1.549 57.689 56.100 0.066 0.000 0.980 26 R CB -0.751 29.577 30.300 0.048 0.000 0.875 26 R HN 0.542 nan 8.270 nan 0.000 0.445 27 Y N 0.670 120.997 120.300 0.045 0.000 2.241 27 Y HA -0.126 4.419 4.550 -0.009 0.000 0.286 27 Y C 1.167 177.281 175.900 0.357 0.000 1.166 27 Y CA 1.034 59.234 58.100 0.167 0.000 1.203 27 Y CB 0.266 38.796 38.460 0.117 0.000 0.977 27 Y HN 0.099 nan 8.280 nan 0.000 0.529 28 M N 0.780 120.559 119.600 0.298 0.000 2.551 28 M HA 0.066 4.542 4.480 -0.007 0.000 0.252 28 M C 0.081 176.480 176.300 0.165 0.000 1.219 28 M CA 0.252 55.758 55.300 0.344 0.000 0.978 28 M CB -0.040 32.776 32.600 0.361 0.000 1.533 28 M HN 0.074 nan 8.290 nan 0.000 0.474 29 K N 0.631 121.127 120.400 0.159 0.000 3.088 29 K HA -0.240 4.076 4.320 -0.007 0.000 0.273 29 K C -0.178 176.234 176.600 -0.314 0.000 1.111 29 K CA 0.775 57.056 56.287 -0.010 0.000 0.803 29 K CB -2.658 29.925 32.500 0.138 0.000 1.226 29 K HN 0.720 nan 8.250 nan 0.000 0.485 30 N N -0.997 117.590 118.700 -0.187 0.000 2.741 30 N HA -0.213 4.522 4.740 -0.007 0.000 0.251 30 N C 0.512 175.769 175.510 -0.422 0.000 1.112 30 N CA 0.987 53.907 53.050 -0.216 0.000 0.750 30 N CB -0.723 37.657 38.487 -0.177 0.000 1.119 30 N HN 0.456 nan 8.380 nan 0.000 0.561 31 H N -1.313 117.429 119.070 -0.548 0.000 2.524 31 H HA 0.072 4.623 4.556 -0.008 0.000 0.282 31 H C 0.159 174.842 175.328 -1.075 0.000 1.016 31 H CA 1.034 56.501 56.048 -0.967 0.000 1.270 31 H CB 0.144 28.940 29.762 -1.609 0.000 1.394 31 H HN 0.267 nan 8.280 nan 0.000 0.568 32 F N -0.214 119.673 119.950 -0.105 0.000 2.588 32 F HA 0.282 4.806 4.527 -0.005 0.000 0.314 32 F C -0.232 175.530 175.800 -0.064 0.000 1.069 32 F CA -1.339 56.569 58.000 -0.154 0.000 0.931 32 F CB 1.373 40.172 39.000 -0.335 0.000 1.260 32 F HN -0.300 nan 8.300 nan 0.000 0.465 33 L N 2.093 123.364 121.223 0.080 0.000 2.426 33 L HA 0.317 4.652 4.340 -0.007 0.000 0.271 33 L C -0.747 176.092 176.870 -0.051 0.000 1.169 33 L CA 0.016 54.894 54.840 0.063 0.000 0.836 33 L CB -0.127 41.948 42.059 0.026 0.000 1.112 33 L HN 0.400 nan 8.230 nan 0.000 0.465 34 F N 2.403 122.359 119.950 0.009 0.000 2.563 34 F HA 0.367 4.889 4.527 -0.010 0.000 0.316 34 F C 0.885 176.659 175.800 -0.044 0.000 1.076 34 F CA -0.576 57.406 58.000 -0.031 0.000 0.921 34 F CB 1.526 40.511 39.000 -0.025 0.000 1.209 34 F HN 0.261 nan 8.300 nan 0.000 0.462 35 L N 1.969 123.241 121.223 0.082 0.000 2.270 35 L HA 0.196 4.531 4.340 -0.007 0.000 0.210 35 L C 1.217 178.105 176.870 0.030 0.000 1.104 35 L CA 0.882 55.734 54.840 0.020 0.000 0.804 35 L CB -0.362 41.650 42.059 -0.078 0.000 0.937 35 L HN 1.004 nan 8.230 nan 0.000 0.450 36 G N 1.144 109.985 108.800 0.068 0.000 2.207 36 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.216 36 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.216 36 G C -0.176 174.696 174.900 -0.045 0.000 1.053 36 G CA -0.459 44.647 45.100 0.010 0.000 0.764 36 G HN 0.229 nan 8.290 nan 0.000 0.495 37 I N 0.827 121.356 120.570 -0.068 0.000 2.382 37 I HA 0.322 4.488 4.170 -0.007 0.000 0.285 37 I C 0.702 176.746 176.117 -0.122 0.000 1.007 37 I CA -0.732 60.475 61.300 -0.155 0.000 1.142 37 I CB 1.353 39.158 38.000 -0.325 0.000 1.289 37 I HN 0.180 nan 8.210 nan 0.000 0.453 38 Q N 2.801 122.539 119.800 -0.103 0.000 2.308 38 Q HA 0.248 4.583 4.340 -0.007 0.000 0.207 38 Q C 1.140 177.093 176.000 -0.078 0.000 1.035 38 Q CA -0.413 55.346 55.803 -0.072 0.000 1.008 38 Q CB 0.957 29.657 28.738 -0.063 0.000 1.168 38 Q HN 0.577 nan 8.270 nan 0.000 0.565 39 T N 1.223 115.752 114.554 -0.041 0.000 2.684 39 T HA -0.117 4.229 4.350 -0.007 0.000 0.267 39 T C -1.157 173.522 174.700 -0.035 0.000 1.036 39 T CA 1.572 63.657 62.100 -0.024 0.000 1.148 39 T CB -1.109 67.766 68.868 0.010 0.000 0.863 39 T HN 0.456 nan 8.240 nan 0.000 0.436 40 P HA -0.042 nan 4.420 nan 0.000 0.215 40 P C 1.301 178.562 177.300 -0.065 0.000 1.157 40 P CA 1.173 64.251 63.100 -0.036 0.000 0.863 40 P CB -0.057 31.624 31.700 -0.031 0.000 0.787 41 E N -0.560 119.580 120.200 -0.100 0.000 2.051 41 E HA -0.161 4.185 4.350 -0.007 0.000 0.192 41 E C 2.206 178.673 176.600 -0.221 0.000 0.991 41 E CA 0.916 57.222 56.400 -0.157 0.000 0.799 41 E CB -0.650 28.945 29.700 -0.174 0.000 0.748 41 E HN 0.112 nan 8.360 nan 0.000 0.449 42 R N 0.828 121.183 120.500 -0.241 0.000 2.091 42 R HA -0.108 4.228 4.340 -0.007 0.000 0.238 42 R C 2.176 178.419 176.300 -0.094 0.000 1.136 42 R CA 1.517 57.423 56.100 -0.323 0.000 0.959 42 R CB -0.001 30.159 30.300 -0.233 0.000 0.856 42 R HN 0.090 nan 8.270 nan 0.000 0.437 43 R N -0.391 120.095 120.500 -0.023 0.000 2.090 43 R HA -0.127 4.209 4.340 -0.007 0.000 0.228 43 R C 2.359 178.688 176.300 0.050 0.000 1.110 43 R CA 1.338 57.468 56.100 0.050 0.000 0.973 43 R CB -0.177 30.148 30.300 0.043 0.000 0.869 43 R HN 0.168 nan 8.270 nan 0.000 0.440 44 Q N 1.233 121.032 119.800 -0.002 0.000 2.084 44 Q HA -0.092 4.244 4.340 -0.007 0.000 0.202 44 Q C 1.885 177.907 176.000 0.035 0.000 0.978 44 Q CA 1.575 57.380 55.803 0.003 0.000 0.844 44 Q CB -0.233 28.481 28.738 -0.040 0.000 0.898 44 Q HN 0.318 nan 8.270 nan 0.000 0.426 45 L N -0.229 120.986 121.223 -0.013 0.000 2.046 45 L HA -0.167 4.169 4.340 -0.007 0.000 0.208 45 L C 2.280 179.359 176.870 0.347 0.000 1.077 45 L CA 0.858 55.752 54.840 0.091 0.000 0.747 45 L CB -0.676 41.284 42.059 -0.166 0.000 0.896 45 L HN 0.323 nan 8.230 nan 0.000 0.432 46 L N 0.447 121.876 121.223 0.344 0.000 2.012 46 L HA -0.246 4.090 4.340 -0.007 0.000 0.210 46 L C 2.547 179.539 176.870 0.205 0.000 1.073 46 L CA 1.903 56.925 54.840 0.305 0.000 0.748 46 L CB -0.699 41.542 42.059 0.303 0.000 0.891 46 L HN 0.135 nan 8.230 nan 0.000 0.431 47 K N -0.711 119.785 120.400 0.160 0.000 2.074 47 K HA -0.229 4.087 4.320 -0.007 0.000 0.209 47 K C 1.773 178.442 176.600 0.115 0.000 1.048 47 K CA 1.912 58.273 56.287 0.123 0.000 0.926 47 K CB -0.208 32.344 32.500 0.086 0.000 0.713 47 K HN 0.436 nan 8.250 nan 0.000 0.444 48 D N 0.758 121.232 120.400 0.123 0.000 2.104 48 D HA -0.179 4.456 4.640 -0.007 0.000 0.194 48 D C 1.873 178.199 176.300 0.043 0.000 0.994 48 D CA 1.029 55.083 54.000 0.089 0.000 0.830 48 D CB -0.133 40.758 40.800 0.152 0.000 0.959 48 D HN 0.210 nan 8.370 nan 0.000 0.452 49 I N 0.859 121.449 120.570 0.032 0.000 2.394 49 I HA -0.141 4.024 4.170 -0.007 0.000 0.251 49 I C 2.464 178.623 176.117 0.070 0.000 1.136 49 I CA 0.559 61.822 61.300 -0.062 0.000 1.425 49 I CB -0.806 37.001 38.000 -0.321 0.000 1.079 49 I HN 0.047 nan 8.210 nan 0.000 0.425 50 I N 0.228 120.895 120.570 0.162 0.000 2.315 50 I HA -0.291 3.875 4.170 -0.007 0.000 0.248 50 I C 2.483 178.716 176.117 0.194 0.000 1.117 50 I CA 0.984 62.452 61.300 0.281 0.000 1.404 50 I CB -0.283 37.864 38.000 0.246 0.000 1.071 50 I HN 0.284 nan 8.210 nan 0.000 0.419 51 Q N 0.453 120.329 119.800 0.126 0.000 2.170 51 Q HA -0.173 4.162 4.340 -0.007 0.000 0.203 51 Q C 2.244 178.290 176.000 0.075 0.000 0.976 51 Q CA 1.438 57.293 55.803 0.086 0.000 0.858 51 Q CB 0.025 28.798 28.738 0.059 0.000 0.907 51 Q HN 0.577 nan 8.270 nan 0.000 0.433 52 I N -0.906 119.717 120.570 0.088 0.000 2.429 52 I HA -0.161 4.004 4.170 -0.007 0.000 0.247 52 I C 1.843 177.946 176.117 -0.023 0.000 1.099 52 I CA 0.814 62.122 61.300 0.013 0.000 1.422 52 I CB -0.100 37.891 38.000 -0.015 0.000 1.112 52 I HN 0.257 nan 8.210 nan 0.000 0.430 53 H N 0.467 119.588 119.070 0.085 0.000 2.592 53 H HA 0.101 4.652 4.556 -0.008 0.000 0.265 53 H C 0.440 175.886 175.328 0.198 0.000 0.955 53 H CA 0.973 57.116 56.048 0.158 0.000 1.175 53 H CB 0.425 30.338 29.762 0.251 0.000 1.433 53 H HN 0.389 nan 8.280 nan 0.000 0.537 54 T N -0.281 114.449 114.554 0.292 0.000 0.541 54 T HA -0.243 4.102 4.350 -0.007 0.000 0.774 54 T C -0.270 174.584 174.700 0.256 0.000 0.992 54 T CA -0.255 61.977 62.100 0.219 0.000 4.077 54 T CB -0.640 68.311 68.868 0.138 0.000 2.303 54 T HN 0.117 nan 8.240 nan 0.000 0.398 55 L N 3.505 124.812 121.223 0.140 0.000 2.410 55 L HA 0.515 4.850 4.340 -0.007 0.000 0.273 55 L C -1.534 175.357 176.870 0.036 0.000 1.144 55 L CA -1.009 53.850 54.840 0.032 0.000 0.863 55 L CB -0.155 41.873 42.059 -0.052 0.000 1.140 55 L HN 0.742 nan 8.230 nan 0.000 0.463 56 P HA 0.060 nan 4.420 nan 0.000 0.271 56 P C -1.104 176.259 177.300 0.105 0.000 1.233 56 P CA -0.395 62.714 63.100 0.015 0.000 0.789 56 P CB 0.352 31.953 31.700 -0.165 0.000 0.951 57 D N -0.047 120.395 120.400 0.069 0.000 2.423 57 D HA -0.052 4.584 4.640 -0.007 0.000 0.238 57 D C 1.254 177.562 176.300 0.013 0.000 1.142 57 D CA 0.139 54.169 54.000 0.050 0.000 0.884 57 D CB 0.726 41.537 40.800 0.018 0.000 1.199 57 D HN 0.301 nan 8.370 nan 0.000 0.438 58 Q N 2.123 121.918 119.800 -0.008 0.000 2.297 58 Q HA -0.185 4.150 4.340 -0.007 0.000 0.208 58 Q C 1.137 177.123 176.000 -0.023 0.000 0.981 58 Q CA 1.505 57.246 55.803 -0.103 0.000 0.876 58 Q CB -0.126 28.399 28.738 -0.356 0.000 0.921 58 Q HN 0.429 nan 8.270 nan 0.000 0.446 59 K N -0.153 120.211 120.400 -0.060 0.000 2.525 59 K HA -0.032 4.283 4.320 -0.007 0.000 0.192 59 K C 0.247 176.755 176.600 -0.154 0.000 1.029 59 K CA 0.766 57.003 56.287 -0.084 0.000 1.029 59 K CB 0.293 32.754 32.500 -0.066 0.000 0.814 59 K HN 0.272 nan 8.250 nan 0.000 0.503 60 D N -0.424 119.882 120.400 -0.157 0.000 2.417 60 D HA -0.008 4.628 4.640 -0.007 0.000 0.207 60 D C 1.246 177.334 176.300 -0.352 0.000 1.075 60 D CA -0.040 53.844 54.000 -0.194 0.000 0.851 60 D CB 0.148 40.911 40.800 -0.061 0.000 0.976 60 D HN 0.163 nan 8.370 nan 0.000 0.505 61 F N 1.147 120.773 119.950 -0.539 0.000 2.161 61 F HA -0.157 4.370 4.527 0.000 0.000 0.300 61 F C 1.832 177.334 175.800 -0.497 0.000 1.089 61 F CA 1.268 58.837 58.000 -0.720 0.000 1.282 61 F CB -0.591 37.594 39.000 -1.358 0.000 1.010 61 F HN -0.134 nan 8.300 nan 0.000 0.485 62 Q N 0.934 119.879 119.800 -1.424 0.000 2.119 62 Q HA -0.068 4.268 4.340 -0.007 0.000 0.201 62 Q C 2.422 178.105 176.000 -0.530 0.000 0.972 62 Q CA 1.905 56.965 55.803 -1.239 0.000 0.847 62 Q CB -0.234 27.602 28.738 -1.504 0.000 0.903 62 Q HN 0.582 nan 8.270 nan 0.000 0.433 63 I N 0.359 120.682 120.570 -0.412 0.000 2.226 63 I HA -0.285 3.880 4.170 -0.007 0.000 0.245 63 I C 2.133 178.158 176.117 -0.152 0.000 1.100 63 I CA 1.181 62.356 61.300 -0.209 0.000 1.374 63 I CB -0.339 37.578 38.000 -0.138 0.000 1.057 63 I HN 0.197 nan 8.210 nan 0.000 0.413 64 I N 0.809 121.244 120.570 -0.224 0.000 2.226 64 I HA -0.276 3.890 4.170 -0.007 0.000 0.245 64 I C 2.482 178.586 176.117 -0.021 0.000 1.100 64 I CA 1.538 62.732 61.300 -0.176 0.000 1.374 64 I CB -0.173 37.650 38.000 -0.295 0.000 1.057 64 I HN 0.137 nan 8.210 nan 0.000 0.413 65 I N 0.260 120.838 120.570 0.013 0.000 2.252 65 I HA -0.258 3.908 4.170 -0.007 0.000 0.245 65 I C 2.627 178.853 176.117 0.182 0.000 1.102 65 I CA 1.305 62.700 61.300 0.157 0.000 1.385 65 I CB -0.409 37.742 38.000 0.252 0.000 1.064 65 I HN 0.163 nan 8.210 nan 0.000 0.414 66 R N 0.700 121.268 120.500 0.112 0.000 2.092 66 R HA -0.138 4.198 4.340 -0.007 0.000 0.231 66 R C 2.107 178.478 176.300 0.118 0.000 1.119 66 R CA 1.197 57.364 56.100 0.112 0.000 0.970 66 R CB -0.211 30.124 30.300 0.058 0.000 0.864 66 R HN 0.466 nan 8.270 nan 0.000 0.440 67 E N 0.632 120.867 120.200 0.059 0.000 2.107 67 E HA -0.126 4.219 4.350 -0.007 0.000 0.191 67 E C 2.047 178.650 176.600 0.005 0.000 0.982 67 E CA 0.781 57.193 56.400 0.020 0.000 0.809 67 E CB 0.005 29.702 29.700 -0.006 0.000 0.756 67 E HN 0.311 nan 8.360 nan 0.000 0.459 68 L N 0.072 121.328 121.223 0.055 0.000 2.093 68 L HA -0.114 4.221 4.340 -0.007 0.000 0.208 68 L C 2.399 179.329 176.870 0.100 0.000 1.085 68 L CA 0.815 55.684 54.840 0.048 0.000 0.755 68 L CB -0.324 41.821 42.059 0.144 0.000 0.904 68 L HN 0.361 nan 8.230 nan 0.000 0.435 69 W N 1.079 122.354 121.300 -0.041 0.000 2.425 69 W HA -0.187 4.467 4.660 -0.012 0.000 0.277 69 W C 1.622 178.108 176.519 -0.054 0.000 1.231 69 W CA 1.226 58.538 57.345 -0.054 0.000 1.248 69 W CB 0.068 29.488 29.460 -0.067 0.000 1.117 69 W HN 0.280 nan 8.180 nan 0.000 0.568 70 D N 0.250 120.715 120.400 0.110 0.000 2.323 70 D HA 0.046 4.681 4.640 -0.007 0.000 0.209 70 D C 0.809 177.084 176.300 -0.042 0.000 0.973 70 D CA 0.624 54.645 54.000 0.034 0.000 0.874 70 D CB -0.176 40.643 40.800 0.032 0.000 0.930 70 D HN 0.025 nan 8.370 nan 0.000 0.521 71 L N 1.313 122.477 121.223 -0.098 0.000 2.426 71 L HA 0.109 4.445 4.340 -0.007 0.000 0.271 71 L C -1.115 175.735 176.870 -0.034 0.000 1.169 71 L CA -1.422 53.333 54.840 -0.142 0.000 0.836 71 L CB 0.642 42.441 42.059 -0.434 0.000 1.112 71 L HN -0.205 nan 8.230 nan 0.000 0.465 72 P HA -0.121 nan 4.420 nan 0.000 0.215 72 P C -0.229 177.077 177.300 0.010 0.000 1.157 72 P CA 1.119 64.231 63.100 0.019 0.000 0.868 72 P CB 0.240 31.960 31.700 0.034 0.000 0.788 73 E N -0.977 119.287 120.200 0.107 0.000 2.338 73 E HA 0.108 4.453 4.350 -0.007 0.000 0.272 73 E C 1.172 177.598 176.600 -0.289 0.000 1.029 73 E CA -0.206 56.152 56.400 -0.070 0.000 0.872 73 E CB 0.358 30.036 29.700 -0.037 0.000 1.015 73 E HN -0.199 nan 8.360 nan 0.000 0.417 74 R N 2.246 122.335 120.500 -0.685 0.000 2.120 74 R HA -0.149 4.187 4.340 -0.007 0.000 0.234 74 R C 0.910 176.848 176.300 -0.604 0.000 1.123 74 R CA 1.532 57.077 56.100 -0.924 0.000 0.975 74 R CB -0.105 29.187 30.300 -1.679 0.000 0.866 74 R HN 0.567 nan 8.270 nan 0.000 0.446 75 E N -0.874 119.036 120.200 -0.482 0.000 2.209 75 E HA -0.153 4.192 4.350 -0.007 0.000 0.196 75 E C 1.485 177.998 176.600 -0.144 0.000 0.993 75 E CA 1.253 57.493 56.400 -0.266 0.000 0.819 75 E CB -0.252 29.284 29.700 -0.275 0.000 0.745 75 E HN 0.307 nan 8.360 nan 0.000 0.477 76 F N 0.539 120.459 119.950 -0.050 0.000 2.234 76 F HA -0.116 4.406 4.527 -0.008 0.000 0.299 76 F C 2.173 177.880 175.800 -0.155 0.000 1.087 76 F CA 0.987 58.939 58.000 -0.079 0.000 1.340 76 F CB -0.409 38.510 39.000 -0.134 0.000 1.031 76 F HN -0.022 nan 8.300 nan 0.000 0.500 77 Q N -0.003 119.664 119.800 -0.222 0.000 2.123 77 Q HA -0.005 4.330 4.340 -0.007 0.000 0.199 77 Q C 2.444 178.318 176.000 -0.210 0.000 0.966 77 Q CA 1.362 56.855 55.803 -0.517 0.000 0.845 77 Q CB -0.599 27.425 28.738 -1.190 0.000 0.907 77 Q HN 0.353 nan 8.270 nan 0.000 0.439 78 A N 0.650 123.379 122.820 -0.152 0.000 1.902 78 A HA -0.092 4.223 4.320 -0.007 0.000 0.217 78 A C 2.240 179.890 177.584 0.110 0.000 1.181 78 A CA 1.631 53.659 52.037 -0.015 0.000 0.623 78 A CB -0.923 18.064 19.000 -0.023 0.000 0.818 78 A HN 0.377 nan 8.150 nan 0.000 0.443 79 A N -0.155 122.765 122.820 0.167 0.000 1.930 79 A HA 0.198 4.513 4.320 -0.007 0.000 0.217 79 A C 2.483 180.209 177.584 0.238 0.000 1.175 79 A CA 1.909 54.097 52.037 0.251 0.000 0.627 79 A CB -0.964 18.235 19.000 0.331 0.000 0.815 79 A HN 1.045 nan 8.150 nan 0.000 0.443 80 A N -0.157 122.809 122.820 0.243 0.000 1.908 80 A HA -0.082 4.233 4.320 -0.007 0.000 0.218 80 A C 2.150 179.915 177.584 0.302 0.000 1.181 80 A CA 1.581 53.804 52.037 0.310 0.000 0.627 80 A CB -0.583 18.703 19.000 0.476 0.000 0.818 80 A HN 0.484 nan 8.150 nan 0.000 0.445 81 L N -0.732 120.670 121.223 0.298 0.000 2.109 81 L HA -0.150 4.186 4.340 -0.007 0.000 0.207 81 L C 2.037 179.058 176.870 0.252 0.000 1.086 81 L CA 1.161 56.163 54.840 0.270 0.000 0.760 81 L CB -0.620 41.599 42.059 0.267 0.000 0.910 81 L HN 0.274 nan 8.230 nan 0.000 0.437 82 D N 0.463 120.993 120.400 0.217 0.000 2.123 82 D HA -0.177 4.458 4.640 -0.007 0.000 0.196 82 D C 2.251 178.662 176.300 0.184 0.000 0.992 82 D CA 1.378 55.491 54.000 0.188 0.000 0.833 82 D CB -0.073 40.832 40.800 0.175 0.000 0.954 82 D HN 0.311 nan 8.370 nan 0.000 0.455 83 I N 0.291 120.988 120.570 0.211 0.000 2.252 83 I HA -0.222 3.944 4.170 -0.007 0.000 0.245 83 I C 2.518 178.791 176.117 0.259 0.000 1.102 83 I CA 0.674 62.103 61.300 0.216 0.000 1.385 83 I CB -0.134 38.026 38.000 0.266 0.000 1.064 83 I HN -0.024 nan 8.210 nan 0.000 0.414 84 M N 0.241 119.992 119.600 0.251 0.000 2.159 84 M HA -0.270 4.205 4.480 -0.007 0.000 0.263 84 M C 2.329 178.794 176.300 0.275 0.000 1.063 84 M CA 1.737 57.149 55.300 0.187 0.000 1.110 84 M CB -0.056 32.518 32.600 -0.043 0.000 1.374 84 M HN 0.127 nan 8.290 nan 0.000 0.411 85 Q N 0.795 120.816 119.800 0.368 0.000 2.135 85 Q HA -0.197 4.138 4.340 -0.007 0.000 0.204 85 Q C 1.575 177.641 176.000 0.110 0.000 0.981 85 Q CA 1.980 57.971 55.803 0.312 0.000 0.856 85 Q CB -0.153 28.712 28.738 0.211 0.000 0.902 85 Q HN 0.471 nan 8.270 nan 0.000 0.425 86 K N -1.180 119.233 120.400 0.021 0.000 2.211 86 K HA -0.125 4.191 4.320 -0.007 0.000 0.203 86 K C 0.944 177.379 176.600 -0.276 0.000 1.050 86 K CA 1.104 57.295 56.287 -0.160 0.000 0.945 86 K CB 0.020 32.359 32.500 -0.268 0.000 0.732 86 K HN 0.348 nan 8.250 nan 0.000 0.451 87 Y N 0.516 120.766 120.300 -0.083 0.000 2.493 87 Y HA 0.098 4.646 4.550 -0.002 0.000 0.275 87 Y C 1.795 177.554 175.900 -0.236 0.000 1.183 87 Y CA -0.184 57.801 58.100 -0.192 0.000 1.258 87 Y CB 0.303 38.469 38.460 -0.490 0.000 1.108 87 Y HN -0.069 nan 8.280 nan 0.000 0.521 88 K N 1.337 121.747 120.400 0.017 0.000 2.127 88 K HA -0.265 4.051 4.320 -0.007 0.000 0.208 88 K C 1.510 178.075 176.600 -0.057 0.000 1.047 88 K CA 1.774 58.107 56.287 0.077 0.000 0.927 88 K CB 0.024 32.560 32.500 0.059 0.000 0.716 88 K HN 0.306 nan 8.250 nan 0.000 0.450 89 K N -0.753 119.516 120.400 -0.218 0.000 2.362 89 K HA -0.090 4.225 4.320 -0.007 0.000 0.200 89 K C 1.304 177.719 176.600 -0.307 0.000 1.046 89 K CA 0.779 56.891 56.287 -0.291 0.000 0.952 89 K CB 0.016 32.280 32.500 -0.394 0.000 0.753 89 K HN 0.366 nan 8.250 nan 0.000 0.466 90 H N -0.352 118.684 119.070 -0.057 0.000 2.586 90 H HA 0.206 4.762 4.556 -0.001 0.000 0.273 90 H C 0.286 175.543 175.328 -0.119 0.000 0.997 90 H CA 0.044 56.050 56.048 -0.071 0.000 1.177 90 H CB 0.257 29.943 29.762 -0.127 0.000 1.471 90 H HN 0.043 nan 8.280 nan 0.000 0.538 91 I N 3.144 123.669 120.570 -0.074 0.000 2.342 91 I HA 0.054 4.220 4.170 -0.007 0.000 0.291 91 I C 0.216 176.444 176.117 0.185 0.000 1.010 91 I CA -0.320 60.924 61.300 -0.092 0.000 1.308 91 I CB 0.881 38.825 38.000 -0.093 0.000 1.400 91 I HN 0.244 nan 8.210 nan 0.000 0.488 92 N N 4.063 123.027 118.700 0.441 0.000 3.479 92 N HA 0.175 4.911 4.740 -0.007 0.000 0.336 92 N C 0.515 176.109 175.510 0.140 0.000 1.623 92 N CA -0.785 52.424 53.050 0.266 0.000 0.759 92 N CB 0.137 38.751 38.487 0.211 0.000 2.016 92 N HN 0.440 nan 8.380 nan 0.000 0.637 93 E N -0.356 119.786 120.200 -0.097 0.000 2.268 93 E HA -0.173 4.173 4.350 -0.007 0.000 0.195 93 E C 0.983 177.496 176.600 -0.146 0.000 0.995 93 E CA 2.021 58.281 56.400 -0.234 0.000 0.836 93 E CB -1.053 28.300 29.700 -0.580 0.000 0.763 93 E HN 0.786 nan 8.360 nan 0.000 0.491 94 T N -1.399 113.051 114.554 -0.173 0.000 3.051 94 T HA -0.097 4.249 4.350 -0.007 0.000 0.269 94 T C 1.283 175.811 174.700 -0.285 0.000 1.127 94 T CA 0.952 62.910 62.100 -0.237 0.000 1.107 94 T CB -0.527 68.151 68.868 -0.316 0.000 0.898 94 T HN 0.281 nan 8.240 nan 0.000 0.517 95 H N -0.117 118.964 119.070 0.018 0.000 2.551 95 H HA 0.381 4.934 4.556 -0.005 0.000 0.271 95 H C 1.852 177.221 175.328 0.067 0.000 0.984 95 H CA -0.084 56.014 56.048 0.084 0.000 1.164 95 H CB 0.092 29.948 29.762 0.157 0.000 1.437 95 H HN 0.420 nan 8.280 nan 0.000 0.550 96 I N 1.443 122.036 120.570 0.038 0.000 2.163 96 I HA -0.195 3.971 4.170 -0.007 0.000 0.243 96 I C -0.530 175.599 176.117 0.020 0.000 1.085 96 I CA 1.246 62.496 61.300 -0.083 0.000 1.347 96 I CB -1.237 36.505 38.000 -0.430 0.000 1.044 96 I HN 0.150 nan 8.210 nan 0.000 0.408 97 P HA -0.216 nan 4.420 nan 0.000 0.215 97 P C 1.736 179.095 177.300 0.099 0.000 1.153 97 P CA 1.417 64.601 63.100 0.140 0.000 0.853 97 P CB -0.143 31.641 31.700 0.139 0.000 0.788 98 F N 0.421 120.348 119.950 -0.039 0.000 2.126 98 F HA -0.182 4.338 4.527 -0.011 0.000 0.299 98 F C 1.886 177.590 175.800 -0.159 0.000 1.096 98 F CA 1.528 59.469 58.000 -0.099 0.000 1.255 98 F CB -1.071 37.886 39.000 -0.072 0.000 0.997 98 F HN -0.245 nan 8.300 nan 0.000 0.479 99 L N -0.016 121.050 121.223 -0.263 0.000 2.093 99 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 99 L C 2.400 179.063 176.870 -0.345 0.000 1.085 99 L CA 1.544 56.135 54.840 -0.415 0.000 0.755 99 L CB -0.859 41.078 42.059 -0.203 0.000 0.904 99 L HN 0.176 nan 8.230 nan 0.000 0.435 100 E N 0.232 120.322 120.200 -0.182 0.000 2.085 100 E HA -0.255 4.091 4.350 -0.007 0.000 0.194 100 E C 2.071 178.563 176.600 -0.181 0.000 0.994 100 E CA 1.384 57.696 56.400 -0.148 0.000 0.801 100 E CB -0.072 29.660 29.700 0.054 0.000 0.743 100 E HN 0.534 nan 8.360 nan 0.000 0.453 101 E N 0.649 120.726 120.200 -0.206 0.000 2.051 101 E HA -0.182 4.164 4.350 -0.007 0.000 0.192 101 E C 2.266 178.653 176.600 -0.355 0.000 0.991 101 E CA 0.812 57.080 56.400 -0.220 0.000 0.799 101 E CB -0.109 29.471 29.700 -0.199 0.000 0.748 101 E HN 0.260 nan 8.360 nan 0.000 0.449 102 L N 0.658 121.495 121.223 -0.644 0.000 2.083 102 L HA -0.195 4.141 4.340 -0.007 0.000 0.209 102 L C 2.476 179.140 176.870 -0.343 0.000 1.083 102 L CA 0.930 55.242 54.840 -0.879 0.000 0.752 102 L CB -0.413 40.876 42.059 -1.284 0.000 0.899 102 L HN 0.181 nan 8.230 nan 0.000 0.433 103 I N -0.118 120.290 120.570 -0.269 0.000 2.315 103 I HA -0.202 3.963 4.170 -0.007 0.000 0.248 103 I C 2.079 178.163 176.117 -0.055 0.000 1.117 103 I CA 1.233 62.451 61.300 -0.136 0.000 1.404 103 I CB -0.052 37.838 38.000 -0.183 0.000 1.071 103 I HN 0.203 nan 8.210 nan 0.000 0.419 104 V N -3.427 116.464 119.914 -0.039 0.000 3.647 104 V HA 0.207 4.323 4.120 -0.007 0.000 0.279 104 V C 0.515 176.649 176.094 0.067 0.000 1.314 104 V CA -0.002 62.328 62.300 0.050 0.000 1.125 104 V CB -0.567 31.292 31.823 0.060 0.000 0.907 104 V HN 0.144 nan 8.190 nan 0.000 0.434 105 T N 1.486 116.090 114.554 0.083 0.000 2.829 105 T HA 0.481 4.826 4.350 -0.007 0.000 0.280 105 T C -0.221 174.636 174.700 0.261 0.000 0.999 105 T CA -0.540 61.663 62.100 0.172 0.000 0.983 105 T CB 1.481 70.470 68.868 0.202 0.000 0.968 105 T HN 0.258 nan 8.240 nan 0.000 0.446 106 K N 0.984 121.470 120.400 0.143 0.000 3.156 106 K HA -0.130 4.186 4.320 -0.007 0.000 0.266 106 K C -0.225 176.392 176.600 0.028 0.000 0.966 106 K CA 0.252 56.584 56.287 0.075 0.000 0.719 106 K CB -2.096 30.284 32.500 -0.201 0.000 1.333 106 K HN 0.671 nan 8.250 nan 0.000 0.468 107 S N 0.092 115.752 115.700 -0.068 0.000 2.548 107 S HA 0.551 5.016 4.470 -0.007 0.000 0.277 107 S C 0.098 174.398 174.600 -0.499 0.000 1.315 107 S CA -0.468 57.441 58.200 -0.485 0.000 1.050 107 S CB 1.262 63.893 63.200 -0.948 0.000 0.918 107 S HN 0.448 nan 8.310 nan 0.000 0.497 108 W N 3.022 123.673 121.300 -1.083 0.000 2.926 108 W HA 0.153 4.808 4.660 -0.008 0.000 0.361 108 W C -0.301 175.688 176.519 -0.884 0.000 1.195 108 W CA -1.058 55.673 57.345 -1.023 0.000 1.177 108 W CB 0.632 29.896 29.460 -0.327 0.000 1.453 108 W HN 0.827 nan 8.180 nan 0.000 0.571 109 W N 1.618 122.396 121.300 -0.870 0.000 2.374 109 W HA -0.156 4.497 4.660 -0.012 0.000 0.288 109 W C 1.511 177.968 176.519 -0.103 0.000 1.218 109 W CA 1.914 59.023 57.345 -0.394 0.000 1.245 109 W CB -1.167 28.072 29.460 -0.369 0.000 1.126 109 W HN 0.318 nan 8.180 nan 0.000 0.545 110 D N 1.975 121.858 120.400 -0.862 0.000 2.117 110 D HA -0.225 4.411 4.640 -0.007 0.000 0.198 110 D C 2.102 178.275 176.300 -0.210 0.000 0.982 110 D CA 2.485 56.066 54.000 -0.699 0.000 0.828 110 D CB -0.971 39.256 40.800 -0.954 0.000 0.967 110 D HN 0.317 nan 8.370 nan 0.000 0.464 111 S N 0.569 116.138 115.700 -0.219 0.000 2.362 111 S HA -0.051 4.414 4.470 -0.007 0.000 0.221 111 S C 2.365 176.995 174.600 0.051 0.000 1.032 111 S CA 0.854 59.022 58.200 -0.054 0.000 0.973 111 S CB -0.810 62.344 63.200 -0.077 0.000 0.849 111 S HN 0.152 nan 8.310 nan 0.000 0.465 112 V N 3.385 123.287 119.914 -0.021 0.000 2.287 112 V HA -0.177 3.939 4.120 -0.007 0.000 0.248 112 V C 2.231 178.423 176.094 0.164 0.000 1.053 112 V CA 2.281 64.614 62.300 0.055 0.000 1.027 112 V CB -0.945 30.913 31.823 0.058 0.000 0.646 112 V HN 0.438 nan 8.190 nan 0.000 0.447 113 D N -0.119 120.427 120.400 0.243 0.000 2.264 113 D HA -0.085 4.551 4.640 -0.007 0.000 0.208 113 D C 2.280 178.752 176.300 0.287 0.000 0.966 113 D CA 1.236 55.440 54.000 0.341 0.000 0.864 113 D CB -0.149 40.977 40.800 0.543 0.000 0.933 113 D HN 0.389 nan 8.370 nan 0.000 0.499 114 S N -0.291 115.555 115.700 0.243 0.000 2.527 114 S HA 0.117 4.583 4.470 -0.007 0.000 0.222 114 S C 1.933 176.721 174.600 0.313 0.000 0.985 114 S CA 0.095 58.445 58.200 0.250 0.000 0.921 114 S CB 0.378 63.710 63.200 0.221 0.000 0.772 114 S HN 0.273 nan 8.310 nan 0.000 0.529 115 I N -0.217 120.515 120.570 0.269 0.000 2.927 115 I HA 0.019 4.184 4.170 -0.007 0.000 0.268 115 I C 1.909 178.210 176.117 0.306 0.000 1.153 115 I CA 0.425 61.908 61.300 0.304 0.000 1.459 115 I CB -0.027 38.018 38.000 0.075 0.000 1.149 115 I HN 0.101 nan 8.210 nan 0.000 0.443 116 V N 2.047 122.087 119.914 0.210 0.000 2.256 116 V HA -0.062 4.054 4.120 -0.007 0.000 0.240 116 V C -0.669 175.550 176.094 0.208 0.000 1.036 116 V CA 1.925 64.343 62.300 0.196 0.000 1.008 116 V CB -1.701 30.218 31.823 0.160 0.000 0.648 116 V HN 0.262 nan 8.190 nan 0.000 0.453 117 P HA -0.068 nan 4.420 nan 0.000 0.223 117 P C 1.482 178.842 177.300 0.099 0.000 1.151 117 P CA 1.713 64.862 63.100 0.080 0.000 0.787 117 P CB -0.204 31.489 31.700 -0.013 0.000 0.788 118 T N -3.330 111.262 114.554 0.064 0.000 2.967 118 T HA 0.024 4.370 4.350 -0.007 0.000 0.238 118 T C 1.606 176.250 174.700 -0.093 0.000 1.024 118 T CA 0.586 62.633 62.100 -0.089 0.000 1.234 118 T CB -1.315 67.371 68.868 -0.303 0.000 0.931 118 T HN -0.125 nan 8.240 nan 0.000 0.417 119 F N 1.767 121.767 119.950 0.083 0.000 2.075 119 F HA 0.207 4.740 4.527 0.009 0.000 0.297 119 F C 2.435 178.264 175.800 0.049 0.000 1.113 119 F CA 0.911 58.944 58.000 0.054 0.000 1.218 119 F CB -0.809 38.210 39.000 0.031 0.000 0.984 119 F HN 0.031 nan 8.300 nan 0.000 0.472 120 L N -0.540 120.842 121.223 0.266 0.000 2.109 120 L HA -0.067 4.268 4.340 -0.007 0.000 0.207 120 L C 2.765 179.805 176.870 0.285 0.000 1.086 120 L CA 1.186 56.124 54.840 0.162 0.000 0.760 120 L CB -1.371 40.854 42.059 0.276 0.000 0.910 120 L HN 0.272 nan 8.230 nan 0.000 0.437 121 G N -0.232 108.808 108.800 0.400 0.000 2.440 121 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.218 121 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.218 121 G C 1.139 176.326 174.900 0.479 0.000 1.154 121 G CA 0.953 46.393 45.100 0.567 0.000 0.767 121 G HN 0.280 nan 8.290 nan 0.000 0.552 122 D N 0.451 120.998 120.400 0.246 0.000 2.117 122 D HA -0.037 4.598 4.640 -0.007 0.000 0.198 122 D C 2.573 178.939 176.300 0.111 0.000 0.982 122 D CA 0.348 54.428 54.000 0.134 0.000 0.828 122 D CB -0.177 40.656 40.800 0.055 0.000 0.967 122 D HN 0.360 nan 8.370 nan 0.000 0.464 123 I N 0.073 120.688 120.570 0.076 0.000 2.179 123 I HA -0.277 3.889 4.170 -0.007 0.000 0.242 123 I C 1.951 178.081 176.117 0.022 0.000 1.088 123 I CA 0.906 62.213 61.300 0.011 0.000 1.357 123 I CB -0.211 37.680 38.000 -0.181 0.000 1.051 123 I HN -0.085 nan 8.210 nan 0.000 0.409 124 F N -0.160 119.911 119.950 0.201 0.000 2.293 124 F HA -0.154 4.369 4.527 -0.007 0.000 0.300 124 F C 2.137 178.044 175.800 0.180 0.000 1.086 124 F CA 0.753 58.855 58.000 0.171 0.000 1.375 124 F CB -0.677 38.375 39.000 0.088 0.000 1.045 124 F HN 0.001 nan 8.300 nan 0.000 0.516 125 L N 0.231 121.644 121.223 0.316 0.000 2.046 125 L HA -0.170 4.165 4.340 -0.007 0.000 0.208 125 L C 2.410 179.283 176.870 0.005 0.000 1.077 125 L CA 1.773 56.676 54.840 0.106 0.000 0.747 125 L CB -0.858 41.190 42.059 -0.018 0.000 0.896 125 L HN -0.023 nan 8.230 nan 0.000 0.432 126 K N -1.217 119.142 120.400 -0.068 0.000 2.305 126 K HA -0.020 4.296 4.320 -0.007 0.000 0.199 126 K C -0.018 176.269 176.600 -0.522 0.000 1.047 126 K CA 0.672 56.769 56.287 -0.317 0.000 0.976 126 K CB 0.183 32.435 32.500 -0.413 0.000 0.765 126 K HN 0.430 nan 8.250 nan 0.000 0.474 127 H N 0.609 119.732 119.070 0.088 0.000 2.379 127 H HA 0.188 4.739 4.556 -0.008 0.000 0.229 127 H C -2.022 173.405 175.328 0.165 0.000 1.423 127 H CA -1.587 54.521 56.048 0.100 0.000 1.375 127 H CB 1.302 31.108 29.762 0.073 0.000 1.592 127 H HN 0.062 nan 8.280 nan 0.000 0.507 128 P HA -0.209 nan 4.420 nan 0.000 0.218 128 P C 1.463 178.850 177.300 0.144 0.000 1.148 128 P CA 1.224 64.427 63.100 0.171 0.000 0.822 128 P CB 0.423 32.181 31.700 0.096 0.000 0.784 129 E N 0.685 120.966 120.200 0.134 0.000 2.409 129 E HA -0.111 4.234 4.350 -0.007 0.000 0.198 129 E C 1.831 178.489 176.600 0.096 0.000 1.024 129 E CA 0.706 57.158 56.400 0.086 0.000 0.861 129 E CB -1.011 28.732 29.700 0.071 0.000 0.788 129 E HN 0.333 nan 8.360 nan 0.000 0.521 130 L N 0.358 121.702 121.223 0.202 0.000 2.446 130 L HA 0.119 4.454 4.340 -0.007 0.000 0.219 130 L C 2.488 179.475 176.870 0.196 0.000 1.116 130 L CA 0.044 55.047 54.840 0.272 0.000 0.844 130 L CB -0.278 42.052 42.059 0.453 0.000 0.970 130 L HN 0.007 nan 8.230 nan 0.000 0.457 131 I N 0.340 120.903 120.570 -0.012 0.000 2.151 131 I HA -0.351 3.815 4.170 -0.007 0.000 0.243 131 I C 2.692 178.621 176.117 -0.314 0.000 1.080 131 I CA 1.971 63.006 61.300 -0.440 0.000 1.339 131 I CB -0.263 37.525 38.000 -0.353 0.000 1.039 131 I HN 0.368 nan 8.210 nan 0.000 0.409 132 S N 0.805 116.398 115.700 -0.179 0.000 2.453 132 S HA 0.024 4.490 4.470 -0.007 0.000 0.231 132 S C 2.021 176.501 174.600 -0.201 0.000 1.005 132 S CA 0.597 58.694 58.200 -0.172 0.000 0.949 132 S CB -0.266 62.852 63.200 -0.138 0.000 0.774 132 S HN 0.406 nan 8.310 nan 0.000 0.510 133 A N -0.312 122.371 122.820 -0.227 0.000 2.119 133 A HA 0.294 4.610 4.320 -0.007 0.000 0.216 133 A C 1.565 178.754 177.584 -0.660 0.000 1.152 133 A CA 0.579 52.381 52.037 -0.392 0.000 0.708 133 A CB -0.416 18.336 19.000 -0.414 0.000 0.805 133 A HN 0.602 nan 8.150 nan 0.000 0.460 134 Y N -2.343 117.701 120.300 -0.428 0.000 2.673 134 Y HA 0.231 4.779 4.550 -0.005 0.000 0.278 134 Y C 1.871 177.103 175.900 -1.113 0.000 1.127 134 Y CA -0.177 57.414 58.100 -0.849 0.000 1.261 134 Y CB -0.049 37.833 38.460 -0.963 0.000 1.412 134 Y HN 0.138 nan 8.280 nan 0.000 0.496 135 I N 1.080 121.254 120.570 -0.660 0.000 2.142 135 I HA -0.139 4.026 4.170 -0.007 0.000 0.240 135 I C -0.846 175.244 176.117 -0.045 0.000 1.078 135 I CA 1.403 62.495 61.300 -0.347 0.000 1.343 135 I CB -1.701 36.185 38.000 -0.190 0.000 1.046 135 I HN 0.049 nan 8.210 nan 0.000 0.405 136 P HA -0.205 nan 4.420 nan 0.000 0.216 136 P C 1.708 179.045 177.300 0.061 0.000 1.150 136 P CA 1.518 64.701 63.100 0.138 0.000 0.837 136 P CB -0.051 31.727 31.700 0.130 0.000 0.786 137 K N -1.258 119.121 120.400 -0.036 0.000 2.057 137 K HA -0.155 4.161 4.320 -0.007 0.000 0.207 137 K C 1.849 178.571 176.600 0.203 0.000 1.049 137 K CA 1.381 57.683 56.287 0.025 0.000 0.931 137 K CB -0.394 32.072 32.500 -0.057 0.000 0.714 137 K HN 0.050 nan 8.250 nan 0.000 0.440 138 W N 1.173 122.530 121.300 0.095 0.000 2.358 138 W HA -0.075 4.580 4.660 -0.010 0.000 0.303 138 W C 1.917 178.467 176.519 0.052 0.000 1.208 138 W CA 0.464 57.864 57.345 0.091 0.000 1.274 138 W CB -0.840 28.686 29.460 0.110 0.000 1.138 138 W HN 0.076 nan 8.180 nan 0.000 0.515 139 I N 0.375 121.097 120.570 0.254 0.000 2.226 139 I HA -0.265 3.900 4.170 -0.007 0.000 0.245 139 I C 2.386 178.547 176.117 0.073 0.000 1.100 139 I CA 1.735 63.100 61.300 0.108 0.000 1.374 139 I CB -0.826 37.175 38.000 0.002 0.000 1.057 139 I HN -0.139 nan 8.210 nan 0.000 0.413 140 A N 0.138 123.011 122.820 0.089 0.000 2.208 140 A HA -0.065 4.251 4.320 -0.007 0.000 0.209 140 A C 2.317 179.947 177.584 0.076 0.000 1.161 140 A CA 1.062 53.138 52.037 0.065 0.000 0.782 140 A CB -0.506 18.532 19.000 0.063 0.000 0.816 140 A HN 0.502 nan 8.150 nan 0.000 0.477 141 S N -0.454 115.314 115.700 0.113 0.000 2.453 141 S HA -0.080 4.385 4.470 -0.007 0.000 0.231 141 S C 0.526 175.170 174.600 0.074 0.000 1.005 141 S CA 0.836 59.104 58.200 0.112 0.000 0.949 141 S CB -0.276 63.023 63.200 0.165 0.000 0.774 141 S HN 0.516 nan 8.310 nan 0.000 0.510 142 D N 1.151 121.582 120.400 0.052 0.000 3.039 142 D HA -0.156 4.479 4.640 -0.007 0.000 0.222 142 D C -0.376 175.938 176.300 0.023 0.000 1.179 142 D CA 0.953 54.967 54.000 0.024 0.000 0.880 142 D CB -2.022 38.792 40.800 0.022 0.000 1.115 142 D HN 0.603 nan 8.370 nan 0.000 0.416 143 N N 1.124 119.849 118.700 0.042 0.000 2.414 143 N HA 0.158 4.893 4.740 -0.007 0.000 0.256 143 N C 1.628 177.116 175.510 -0.036 0.000 1.029 143 N CA -0.309 52.764 53.050 0.038 0.000 0.948 143 N CB 0.705 39.246 38.487 0.090 0.000 1.102 143 N HN 0.306 nan 8.380 nan 0.000 0.496 144 I N 0.969 121.432 120.570 -0.178 0.000 2.567 144 I HA -0.054 4.112 4.170 -0.007 0.000 0.257 144 I C 0.732 176.589 176.117 -0.434 0.000 1.184 144 I CA 0.659 61.746 61.300 -0.356 0.000 1.451 144 I CB -0.168 37.517 38.000 -0.525 0.000 1.089 144 I HN 0.407 nan 8.210 nan 0.000 0.441 145 W N 1.063 122.365 121.300 0.003 0.000 2.523 145 W HA 0.205 4.860 4.660 -0.008 0.000 0.278 145 W C 2.328 178.783 176.519 -0.106 0.000 1.236 145 W CA -0.075 57.247 57.345 -0.039 0.000 1.306 145 W CB -0.292 29.145 29.460 -0.037 0.000 1.101 145 W HN 0.021 nan 8.180 nan 0.000 0.577 146 L N 0.339 121.578 121.223 0.026 0.000 2.093 146 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 146 L C 2.433 179.299 176.870 -0.006 0.000 1.085 146 L CA 1.309 56.037 54.840 -0.187 0.000 0.755 146 L CB -0.832 41.115 42.059 -0.186 0.000 0.904 146 L HN 0.091 nan 8.230 nan 0.000 0.435 147 Q N -0.324 119.500 119.800 0.041 0.000 2.079 147 Q HA -0.233 4.102 4.340 -0.007 0.000 0.200 147 Q C 2.288 178.328 176.000 0.066 0.000 0.974 147 Q CA 1.351 57.195 55.803 0.068 0.000 0.840 147 Q CB -0.155 28.585 28.738 0.003 0.000 0.898 147 Q HN 0.364 nan 8.270 nan 0.000 0.430 148 R N 0.526 121.048 120.500 0.037 0.000 2.096 148 R HA -0.130 4.206 4.340 -0.007 0.000 0.235 148 R C 2.135 178.509 176.300 0.124 0.000 1.127 148 R CA 1.181 57.333 56.100 0.086 0.000 0.968 148 R CB -0.214 30.165 30.300 0.131 0.000 0.861 148 R HN 0.241 nan 8.270 nan 0.000 0.440 149 A N 0.575 123.450 122.820 0.092 0.000 1.933 149 A HA -0.102 4.214 4.320 -0.007 0.000 0.218 149 A C 2.319 180.096 177.584 0.320 0.000 1.175 149 A CA 1.643 53.732 52.037 0.087 0.000 0.628 149 A CB -0.724 18.115 19.000 -0.268 0.000 0.814 149 A HN 0.528 nan 8.150 nan 0.000 0.444 150 A N -0.285 122.772 122.820 0.394 0.000 1.969 150 A HA 0.000 4.316 4.320 -0.007 0.000 0.218 150 A C 2.076 179.866 177.584 0.343 0.000 1.169 150 A CA 1.379 53.722 52.037 0.512 0.000 0.635 150 A CB -0.514 18.735 19.000 0.415 0.000 0.810 150 A HN 0.497 nan 8.150 nan 0.000 0.445 151 I N -0.703 119.965 120.570 0.162 0.000 2.353 151 I HA -0.164 4.001 4.170 -0.007 0.000 0.248 151 I C 1.844 177.909 176.117 -0.088 0.000 1.119 151 I CA 1.031 62.343 61.300 0.019 0.000 1.417 151 I CB -0.105 37.900 38.000 0.008 0.000 1.078 151 I HN 0.230 nan 8.210 nan 0.000 0.421 152 L N -0.056 121.152 121.223 -0.024 0.000 2.585 152 L HA 0.015 4.351 4.340 -0.007 0.000 0.226 152 L C 2.212 178.991 176.870 -0.150 0.000 1.113 152 L CA 0.040 54.786 54.840 -0.157 0.000 0.876 152 L CB -0.295 41.700 42.059 -0.107 0.000 1.072 152 L HN 0.274 nan 8.230 nan 0.000 0.468 153 F N 0.542 120.441 119.950 -0.084 0.000 2.269 153 F HA -0.161 4.360 4.527 -0.010 0.000 0.301 153 F C 1.874 177.453 175.800 -0.368 0.000 1.082 153 F CA 1.009 58.980 58.000 -0.050 0.000 1.360 153 F CB -0.532 38.586 39.000 0.196 0.000 1.041 153 F HN 0.067 nan 8.300 nan 0.000 0.512 154 Q N 0.544 119.589 119.800 -1.258 0.000 2.280 154 Q HA 0.133 4.469 4.340 -0.007 0.000 0.201 154 Q C 1.841 177.305 176.000 -0.892 0.000 0.890 154 Q CA -0.020 54.766 55.803 -1.696 0.000 0.947 154 Q CB 0.163 27.966 28.738 -1.559 0.000 1.081 154 Q HN 0.505 nan 8.270 nan 0.000 0.502 155 L N 1.117 121.995 121.223 -0.575 0.000 2.043 155 L HA -0.211 4.124 4.340 -0.007 0.000 0.212 155 L C 1.428 178.163 176.870 -0.226 0.000 1.075 155 L CA 1.841 56.424 54.840 -0.428 0.000 0.752 155 L CB 0.087 41.829 42.059 -0.529 0.000 0.891 155 L HN -0.055 nan 8.230 nan 0.000 0.432 156 K N -1.401 118.938 120.400 -0.101 0.000 2.417 156 K HA 0.048 4.363 4.320 -0.007 0.000 0.196 156 K C 1.520 178.238 176.600 0.197 0.000 1.023 156 K CA 0.124 56.443 56.287 0.055 0.000 1.122 156 K CB -0.195 32.351 32.500 0.076 0.000 0.850 156 K HN 0.315 nan 8.250 nan 0.000 0.521 157 Y N 1.612 121.871 120.300 -0.067 0.000 2.352 157 Y HA -0.155 4.389 4.550 -0.011 0.000 0.292 157 Y C 1.236 177.138 175.900 0.003 0.000 1.136 157 Y CA -0.025 58.045 58.100 -0.050 0.000 1.227 157 Y CB -0.197 38.193 38.460 -0.117 0.000 0.991 157 Y HN 0.084 nan 8.280 nan 0.000 0.545 158 K N -0.896 119.627 120.400 0.205 0.000 1.804 158 K HA -0.386 3.929 4.320 -0.007 0.000 0.138 158 K C 1.617 178.352 176.600 0.226 0.000 0.925 158 K CA 2.097 58.502 56.287 0.196 0.000 0.308 158 K CB -1.317 31.248 32.500 0.108 0.000 0.710 158 K HN 0.301 nan 8.250 nan 0.000 0.806 159 Q N 1.900 121.778 119.800 0.129 0.000 2.488 159 Q HA -0.061 4.274 4.340 -0.007 0.000 0.211 159 Q C 0.923 176.972 176.000 0.081 0.000 0.967 159 Q CA 1.589 57.459 55.803 0.112 0.000 0.926 159 Q CB 0.092 28.865 28.738 0.058 0.000 0.992 159 Q HN 0.480 nan 8.270 nan 0.000 0.506 160 K N 0.190 120.622 120.400 0.053 0.000 2.444 160 K HA 0.143 4.458 4.320 -0.007 0.000 0.193 160 K C 0.429 177.064 176.600 0.057 0.000 1.024 160 K CA -0.345 55.932 56.287 -0.017 0.000 1.077 160 K CB 0.028 32.405 32.500 -0.204 0.000 0.833 160 K HN 0.129 nan 8.250 nan 0.000 0.517 161 M N 2.429 122.078 119.600 0.082 0.000 2.284 161 M HA -0.068 4.408 4.480 -0.007 0.000 0.351 161 M C -0.287 175.934 176.300 -0.132 0.000 1.443 161 M CA 0.241 55.486 55.300 -0.091 0.000 1.031 161 M CB 0.324 32.617 32.600 -0.512 0.000 1.893 161 M HN -0.124 nan 8.290 nan 0.000 0.456 162 D N 4.758 125.079 120.400 -0.132 0.000 2.453 162 D HA 0.067 4.703 4.640 -0.007 0.000 0.223 162 D C 0.492 176.630 176.300 -0.271 0.000 1.183 162 D CA 0.215 54.139 54.000 -0.127 0.000 0.933 162 D CB 0.276 41.048 40.800 -0.046 0.000 1.038 162 D HN 0.783 nan 8.370 nan 0.000 0.513 163 E N 1.977 122.000 120.200 -0.295 0.000 2.085 163 E HA -0.223 4.123 4.350 -0.007 0.000 0.194 163 E C 1.299 177.681 176.600 -0.363 0.000 0.994 163 E CA 1.166 57.279 56.400 -0.478 0.000 0.801 163 E CB 0.268 29.845 29.700 -0.205 0.000 0.743 163 E HN 0.609 nan 8.360 nan 0.000 0.453 164 E N 0.546 120.695 120.200 -0.085 0.000 2.077 164 E HA -0.201 4.144 4.350 -0.007 0.000 0.193 164 E C 2.120 178.748 176.600 0.046 0.000 0.989 164 E CA 0.734 57.162 56.400 0.047 0.000 0.800 164 E CB -0.077 29.652 29.700 0.048 0.000 0.746 164 E HN 0.092 nan 8.360 nan 0.000 0.452 165 L N 0.882 122.091 121.223 -0.024 0.000 2.046 165 L HA -0.133 4.202 4.340 -0.007 0.000 0.208 165 L C 2.172 179.062 176.870 0.033 0.000 1.077 165 L CA 1.263 56.135 54.840 0.055 0.000 0.747 165 L CB -0.436 41.636 42.059 0.022 0.000 0.896 165 L HN 0.137 nan 8.230 nan 0.000 0.432 166 L N -1.209 119.867 121.223 -0.245 0.000 2.012 166 L HA -0.204 4.131 4.340 -0.007 0.000 0.210 166 L C 2.184 178.888 176.870 -0.276 0.000 1.073 166 L CA 1.943 56.541 54.840 -0.403 0.000 0.748 166 L CB -0.754 40.833 42.059 -0.787 0.000 0.891 166 L HN 0.211 nan 8.230 nan 0.000 0.431 167 F N -1.939 117.922 119.950 -0.148 0.000 2.259 167 F HA -0.118 4.405 4.527 -0.005 0.000 0.298 167 F C 2.153 177.959 175.800 0.010 0.000 1.088 167 F CA 0.752 58.630 58.000 -0.203 0.000 1.358 167 F CB -1.351 37.515 39.000 -0.224 0.000 1.040 167 F HN 0.294 nan 8.300 nan 0.000 0.505 168 W N 1.168 122.526 121.300 0.097 0.000 2.355 168 W HA -0.172 4.483 4.660 -0.009 0.000 0.309 168 W C 2.131 178.692 176.519 0.069 0.000 1.206 168 W CA 1.830 59.222 57.345 0.079 0.000 1.284 168 W CB -0.551 28.934 29.460 0.042 0.000 1.145 168 W HN -0.012 nan 8.180 nan 0.000 0.502 169 I N 0.259 120.793 120.570 -0.060 0.000 2.179 169 I HA -0.339 3.827 4.170 -0.007 0.000 0.242 169 I C 2.408 178.400 176.117 -0.208 0.000 1.088 169 I CA 1.635 62.772 61.300 -0.273 0.000 1.357 169 I CB -0.648 37.337 38.000 -0.024 0.000 1.051 169 I HN -0.040 nan 8.210 nan 0.000 0.409 170 I N 0.662 121.190 120.570 -0.069 0.000 2.163 170 I HA -0.243 3.922 4.170 -0.007 0.000 0.243 170 I C 2.658 178.818 176.117 0.072 0.000 1.085 170 I CA 1.709 63.022 61.300 0.021 0.000 1.347 170 I CB -0.946 37.106 38.000 0.087 0.000 1.044 170 I HN 0.287 nan 8.210 nan 0.000 0.408 171 G N -0.033 108.808 108.800 0.069 0.000 2.450 171 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.220 171 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.220 171 G C 1.567 176.521 174.900 0.089 0.000 1.130 171 G CA 0.373 45.537 45.100 0.108 0.000 0.760 171 G HN 0.312 nan 8.290 nan 0.000 0.557 172 Q N -0.410 119.273 119.800 -0.196 0.000 2.230 172 Q HA 0.151 4.487 4.340 -0.007 0.000 0.202 172 Q C 2.184 178.095 176.000 -0.149 0.000 0.963 172 Q CA 0.663 56.312 55.803 -0.256 0.000 0.866 172 Q CB 0.098 28.507 28.738 -0.548 0.000 0.931 172 Q HN 0.513 nan 8.270 nan 0.000 0.452 173 L N -0.350 120.814 121.223 -0.098 0.000 2.906 173 L HA 0.101 4.436 4.340 -0.007 0.000 0.255 173 L C 1.590 178.415 176.870 -0.075 0.000 1.166 173 L CA -0.010 54.775 54.840 -0.093 0.000 0.977 173 L CB -0.039 41.980 42.059 -0.068 0.000 1.313 173 L HN 0.236 nan 8.230 nan 0.000 0.549 174 H N -2.340 116.702 119.070 -0.047 0.000 2.489 174 H HA -0.009 4.543 4.556 -0.008 0.000 0.293 174 H C 1.703 177.008 175.328 -0.038 0.000 1.066 174 H CA 1.397 57.428 56.048 -0.028 0.000 1.305 174 H CB -0.137 29.616 29.762 -0.015 0.000 1.386 174 H HN 0.063 nan 8.280 nan 0.000 0.551 175 S N -0.312 115.035 115.700 -0.588 0.000 2.556 175 S HA 0.066 4.531 4.470 -0.007 0.000 0.216 175 S C 0.635 175.119 174.600 -0.193 0.000 0.970 175 S CA 0.103 58.067 58.200 -0.394 0.000 0.912 175 S CB 0.053 62.969 63.200 -0.472 0.000 0.790 175 S HN 0.543 nan 8.310 nan 0.000 0.504 176 S N 1.489 117.096 115.700 -0.154 0.000 2.549 176 S HA 0.121 4.587 4.470 -0.007 0.000 0.286 176 S C 0.794 175.351 174.600 -0.072 0.000 1.314 176 S CA -0.026 58.114 58.200 -0.099 0.000 1.062 176 S CB 0.502 63.651 63.200 -0.085 0.000 0.865 176 S HN 0.312 nan 8.310 nan 0.000 0.498 177 K N 1.951 122.319 120.400 -0.054 0.000 2.404 177 K HA 0.162 4.477 4.320 -0.007 0.000 0.194 177 K C 0.007 176.598 176.600 -0.015 0.000 1.023 177 K CA 0.088 56.357 56.287 -0.031 0.000 1.094 177 K CB 0.264 32.751 32.500 -0.022 0.000 0.841 177 K HN 0.553 nan 8.250 nan 0.000 0.523 178 E N 0.540 120.723 120.200 -0.029 0.000 2.290 178 E HA -0.048 4.298 4.350 -0.007 0.000 0.277 178 E C 0.389 176.979 176.600 -0.016 0.000 1.035 178 E CA -0.059 56.333 56.400 -0.013 0.000 0.873 178 E CB 0.584 30.252 29.700 -0.052 0.000 1.029 178 E HN 0.056 nan 8.360 nan 0.000 0.419 179 F N 3.458 123.305 119.950 -0.171 0.000 2.063 179 F HA -0.298 4.225 4.527 -0.008 0.000 0.298 179 F C 1.420 177.019 175.800 -0.336 0.000 1.109 179 F CA 1.733 59.557 58.000 -0.294 0.000 1.212 179 F CB -0.091 38.646 39.000 -0.437 0.000 0.973 179 F HN 0.437 nan 8.300 nan 0.000 0.480 180 F N -0.260 119.631 119.950 -0.099 0.000 2.502 180 F HA -0.099 4.424 4.527 -0.007 0.000 0.298 180 F C 2.053 177.718 175.800 -0.226 0.000 1.111 180 F CA 0.270 58.132 58.000 -0.231 0.000 1.445 180 F CB -0.499 38.338 39.000 -0.272 0.000 1.081 180 F HN -0.008 nan 8.300 nan 0.000 0.558 181 I N -0.354 120.176 120.570 -0.067 0.000 2.277 181 I HA -0.182 3.984 4.170 -0.007 0.000 0.243 181 I C 2.159 178.227 176.117 -0.082 0.000 1.094 181 I CA 1.172 62.433 61.300 -0.065 0.000 1.393 181 I CB -1.475 36.480 38.000 -0.075 0.000 1.078 181 I HN 0.184 nan 8.210 nan 0.000 0.417 182 Q N 0.514 120.229 119.800 -0.143 0.000 2.135 182 Q HA -0.188 4.148 4.340 -0.007 0.000 0.204 182 Q C 2.162 178.051 176.000 -0.185 0.000 0.981 182 Q CA 1.200 56.912 55.803 -0.151 0.000 0.856 182 Q CB -0.059 28.574 28.738 -0.176 0.000 0.902 182 Q HN 0.344 nan 8.270 nan 0.000 0.425 183 K N 0.463 120.672 120.400 -0.318 0.000 2.057 183 K HA -0.071 4.244 4.320 -0.007 0.000 0.206 183 K C 2.062 178.656 176.600 -0.011 0.000 1.050 183 K CA 1.221 57.343 56.287 -0.274 0.000 0.935 183 K CB -0.355 31.857 32.500 -0.480 0.000 0.715 183 K HN 0.187 nan 8.250 nan 0.000 0.439 184 A N 1.319 124.174 122.820 0.058 0.000 1.933 184 A HA -0.114 4.202 4.320 -0.007 0.000 0.218 184 A C 2.265 179.920 177.584 0.118 0.000 1.175 184 A CA 1.157 53.303 52.037 0.180 0.000 0.628 184 A CB -0.524 18.559 19.000 0.138 0.000 0.814 184 A HN 0.193 nan 8.150 nan 0.000 0.444 185 I N -0.393 120.208 120.570 0.052 0.000 2.226 185 I HA -0.191 3.974 4.170 -0.007 0.000 0.245 185 I C 2.687 178.851 176.117 0.078 0.000 1.100 185 I CA 1.165 62.494 61.300 0.049 0.000 1.374 185 I CB -0.548 37.477 38.000 0.043 0.000 1.057 185 I HN 0.396 nan 8.210 nan 0.000 0.413 186 G N -0.060 108.780 108.800 0.067 0.000 2.422 186 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.218 186 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.218 186 G C 1.380 176.386 174.900 0.177 0.000 1.146 186 G CA 0.280 45.428 45.100 0.080 0.000 0.769 186 G HN 0.425 nan 8.290 nan 0.000 0.547 187 W N 0.851 122.137 121.300 -0.025 0.000 2.407 187 W HA 0.021 4.673 4.660 -0.012 0.000 0.305 187 W C 2.407 178.940 176.519 0.025 0.000 1.196 187 W CA 0.966 58.310 57.345 -0.001 0.000 1.311 187 W CB -0.868 28.587 29.460 -0.008 0.000 1.135 187 W HN 0.063 nan 8.180 nan 0.000 0.514 188 V N 1.292 121.222 119.914 0.026 0.000 2.407 188 V HA -0.264 3.851 4.120 -0.007 0.000 0.248 188 V C 2.395 178.490 176.094 0.003 0.000 1.055 188 V CA 2.192 64.400 62.300 -0.154 0.000 1.049 188 V CB -0.585 31.109 31.823 -0.215 0.000 0.662 188 V HN 0.174 nan 8.190 nan 0.000 0.455 189 L N -0.299 120.976 121.223 0.086 0.000 2.056 189 L HA -0.141 4.195 4.340 -0.007 0.000 0.207 189 L C 2.733 179.716 176.870 0.190 0.000 1.078 189 L CA 2.101 57.038 54.840 0.161 0.000 0.749 189 L CB -0.652 41.511 42.059 0.173 0.000 0.901 189 L HN 0.315 nan 8.230 nan 0.000 0.433 190 R N 0.418 121.033 120.500 0.192 0.000 2.081 190 R HA -0.245 4.091 4.340 -0.007 0.000 0.235 190 R C 2.199 178.637 176.300 0.229 0.000 1.131 190 R CA 1.921 58.151 56.100 0.217 0.000 0.960 190 R CB -0.079 30.363 30.300 0.237 0.000 0.856 190 R HN 0.196 nan 8.270 nan 0.000 0.436 191 E N -0.282 120.050 120.200 0.220 0.000 2.072 191 E HA -0.219 4.126 4.350 -0.007 0.000 0.191 191 E C 1.667 178.358 176.600 0.152 0.000 0.985 191 E CA 1.278 57.779 56.400 0.168 0.000 0.801 191 E CB -0.476 29.249 29.700 0.043 0.000 0.750 191 E HN 0.457 nan 8.360 nan 0.000 0.452 192 Y N 0.338 120.639 120.300 0.002 0.000 2.333 192 Y HA -0.014 4.530 4.550 -0.010 0.000 0.290 192 Y C 1.914 177.845 175.900 0.053 0.000 1.144 192 Y CA 1.142 59.238 58.100 -0.006 0.000 1.228 192 Y CB -0.615 37.809 38.460 -0.061 0.000 0.985 192 Y HN 0.134 nan 8.280 nan 0.000 0.542 193 A N -0.020 122.813 122.820 0.023 0.000 2.067 193 A HA -0.156 4.159 4.320 -0.007 0.000 0.219 193 A C 2.139 179.711 177.584 -0.020 0.000 1.158 193 A CA 1.388 53.422 52.037 -0.005 0.000 0.661 193 A CB -0.484 18.590 19.000 0.124 0.000 0.801 193 A HN 0.497 nan 8.150 nan 0.000 0.452 194 K N -0.877 119.525 120.400 0.003 0.000 2.362 194 K HA -0.037 4.279 4.320 -0.007 0.000 0.200 194 K C 1.443 178.012 176.600 -0.052 0.000 1.046 194 K CA 1.521 57.810 56.287 0.004 0.000 0.952 194 K CB -0.053 32.470 32.500 0.038 0.000 0.753 194 K HN 0.451 nan 8.250 nan 0.000 0.466 195 T N -0.916 113.545 114.554 -0.156 0.000 3.046 195 T HA -0.051 4.295 4.350 -0.007 0.000 0.242 195 T C 0.413 174.956 174.700 -0.261 0.000 1.018 195 T CA 0.376 62.360 62.100 -0.193 0.000 1.131 195 T CB 0.217 68.967 68.868 -0.197 0.000 0.904 195 T HN 0.053 nan 8.240 nan 0.000 0.459 196 N N 1.859 120.283 118.700 -0.460 0.000 2.752 196 N HA 0.219 4.954 4.740 -0.007 0.000 0.260 196 N C -2.425 172.994 175.510 -0.151 0.000 1.562 196 N CA -1.173 51.692 53.050 -0.307 0.000 0.788 196 N CB 1.487 39.737 38.487 -0.395 0.000 1.192 196 N HN 0.172 nan 8.380 nan 0.000 0.503 197 P HA -0.058 nan 4.420 nan 0.000 0.217 197 P C 0.772 178.180 177.300 0.180 0.000 1.150 197 P CA 1.106 64.272 63.100 0.110 0.000 0.832 197 P CB 0.347 32.154 31.700 0.179 0.000 0.787 198 D N -0.176 120.338 120.400 0.189 0.000 2.104 198 D HA -0.121 4.515 4.640 -0.007 0.000 0.194 198 D C 2.068 178.491 176.300 0.206 0.000 0.994 198 D CA 0.849 54.985 54.000 0.226 0.000 0.830 198 D CB -1.048 39.864 40.800 0.187 0.000 0.959 198 D HN -0.048 nan 8.370 nan 0.000 0.452 199 V N 0.214 120.243 119.914 0.191 0.000 2.515 199 V HA -0.168 3.948 4.120 -0.007 0.000 0.250 199 V C 2.224 178.485 176.094 0.278 0.000 1.058 199 V CA 1.100 63.544 62.300 0.241 0.000 1.064 199 V CB -0.020 31.997 31.823 0.323 0.000 0.675 199 V HN 0.014 nan 8.190 nan 0.000 0.461 200 V N -0.486 119.594 119.914 0.276 0.000 2.379 200 V HA -0.218 3.898 4.120 -0.007 0.000 0.245 200 V C 2.112 178.315 176.094 0.180 0.000 1.044 200 V CA 2.283 64.753 62.300 0.285 0.000 1.036 200 V CB -0.799 31.176 31.823 0.253 0.000 0.664 200 V HN 0.816 nan 8.190 nan 0.000 0.453 201 W N 1.294 122.539 121.300 -0.092 0.000 2.335 201 W HA -0.267 4.387 4.660 -0.009 0.000 0.311 201 W C 2.622 179.046 176.519 -0.158 0.000 1.213 201 W CA 2.489 59.678 57.345 -0.260 0.000 1.274 201 W CB -0.227 28.819 29.460 -0.691 0.000 1.148 201 W HN 0.377 nan 8.180 nan 0.000 0.498 202 E N -0.106 120.123 120.200 0.047 0.000 2.077 202 E HA -0.308 4.038 4.350 -0.007 0.000 0.193 202 E C 1.879 178.388 176.600 -0.152 0.000 0.989 202 E CA 1.721 58.096 56.400 -0.042 0.000 0.800 202 E CB -1.469 28.263 29.700 0.053 0.000 0.746 202 E HN 0.481 nan 8.360 nan 0.000 0.452 203 Y N 0.658 120.820 120.300 -0.229 0.000 2.145 203 Y HA -0.160 4.386 4.550 -0.006 0.000 0.286 203 Y C 2.324 178.049 175.900 -0.292 0.000 1.145 203 Y CA 2.075 59.963 58.100 -0.352 0.000 1.148 203 Y CB -0.533 37.606 38.460 -0.536 0.000 0.981 203 Y HN 0.119 nan 8.280 nan 0.000 0.507 204 V N 0.563 120.339 119.914 -0.230 0.000 2.343 204 V HA -0.305 3.811 4.120 -0.007 0.000 0.247 204 V C 2.313 178.139 176.094 -0.447 0.000 1.051 204 V CA 2.090 64.195 62.300 -0.325 0.000 1.036 204 V CB -0.657 31.006 31.823 -0.266 0.000 0.654 204 V HN 0.427 nan 8.190 nan 0.000 0.451 205 Q N 0.114 119.600 119.800 -0.522 0.000 2.167 205 Q HA -0.119 4.217 4.340 -0.007 0.000 0.202 205 Q C 1.496 177.291 176.000 -0.341 0.000 0.970 205 Q CA 1.482 57.008 55.803 -0.462 0.000 0.855 205 Q CB -0.404 28.039 28.738 -0.492 0.000 0.911 205 Q HN 0.778 nan 8.270 nan 0.000 0.438 206 N N -0.156 118.324 118.700 -0.366 0.000 2.184 206 N HA 0.092 4.828 4.740 -0.007 0.000 0.206 206 N C -0.416 174.866 175.510 -0.380 0.000 1.151 206 N CA -0.119 52.745 53.050 -0.309 0.000 0.878 206 N CB 0.626 38.969 38.487 -0.240 0.000 1.014 206 N HN 0.058 nan 8.380 nan 0.000 0.512 207 N N 0.748 119.134 118.700 -0.523 0.000 2.284 207 N HA 0.101 4.836 4.740 -0.007 0.000 0.289 207 N C -1.285 173.953 175.510 -0.452 0.000 1.179 207 N CA -0.474 52.230 53.050 -0.577 0.000 0.774 207 N CB 2.276 40.158 38.487 -1.009 0.000 1.548 207 N HN 0.090 nan 8.380 nan 0.000 0.473 208 E N 1.722 121.690 120.200 -0.388 0.000 2.324 208 E HA 0.319 4.664 4.350 -0.007 0.000 0.271 208 E C -1.033 175.466 176.600 -0.169 0.000 1.028 208 E CA 0.165 56.413 56.400 -0.252 0.000 0.890 208 E CB 0.507 30.082 29.700 -0.208 0.000 1.004 208 E HN 0.339 nan 8.360 nan 0.000 0.431 209 L N 2.422 123.602 121.223 -0.072 0.000 2.540 209 L HA 0.512 4.847 4.340 -0.007 0.000 0.256 209 L C -0.572 176.293 176.870 -0.009 0.000 1.001 209 L CA -1.226 53.614 54.840 -0.000 0.000 0.843 209 L CB 1.731 43.772 42.059 -0.030 0.000 1.436 209 L HN 0.597 nan 8.230 nan 0.000 0.410 210 A N 1.471 124.290 122.820 -0.001 0.000 2.498 210 A HA 0.329 4.645 4.320 -0.007 0.000 0.239 210 A C -1.840 175.720 177.584 -0.040 0.000 1.068 210 A CA -0.685 51.338 52.037 -0.023 0.000 0.766 210 A CB -0.161 18.820 19.000 -0.032 0.000 1.003 210 A HN 0.609 nan 8.150 nan 0.000 0.497 211 P HA -0.206 nan 4.420 nan 0.000 0.217 211 P C 1.676 178.946 177.300 -0.050 0.000 1.151 211 P CA 1.094 64.166 63.100 -0.048 0.000 0.849 211 P CB 0.028 31.706 31.700 -0.037 0.000 0.787 212 L N -0.919 120.273 121.223 -0.051 0.000 2.012 212 L HA -0.220 4.115 4.340 -0.007 0.000 0.210 212 L C 2.106 178.928 176.870 -0.080 0.000 1.073 212 L CA 1.945 56.744 54.840 -0.069 0.000 0.748 212 L CB -0.712 41.293 42.059 -0.091 0.000 0.891 212 L HN -0.043 nan 8.230 nan 0.000 0.431 213 S N -0.170 115.488 115.700 -0.070 0.000 2.368 213 S HA -0.174 4.291 4.470 -0.007 0.000 0.225 213 S C 1.825 176.406 174.600 -0.032 0.000 1.030 213 S CA 1.420 59.592 58.200 -0.047 0.000 0.999 213 S CB -0.186 63.002 63.200 -0.020 0.000 0.844 213 S HN 0.431 nan 8.310 nan 0.000 0.459 214 K N 1.040 121.411 120.400 -0.049 0.000 2.057 214 K HA -0.109 4.207 4.320 -0.007 0.000 0.207 214 K C 2.415 178.980 176.600 -0.058 0.000 1.049 214 K CA 1.088 57.333 56.287 -0.070 0.000 0.931 214 K CB -0.220 32.215 32.500 -0.108 0.000 0.714 214 K HN 0.253 nan 8.250 nan 0.000 0.440 215 R N 1.456 121.924 120.500 -0.053 0.000 2.073 215 R HA -0.154 4.182 4.340 -0.007 0.000 0.234 215 R C 1.996 178.269 176.300 -0.044 0.000 1.134 215 R CA 1.519 57.593 56.100 -0.043 0.000 0.952 215 R CB 0.026 30.301 30.300 -0.042 0.000 0.850 215 R HN 0.105 nan 8.270 nan 0.000 0.433 216 E N 0.428 120.598 120.200 -0.051 0.000 2.085 216 E HA -0.186 4.160 4.350 -0.007 0.000 0.194 216 E C 1.924 178.518 176.600 -0.010 0.000 0.994 216 E CA 1.368 57.738 56.400 -0.050 0.000 0.801 216 E CB -0.301 29.365 29.700 -0.056 0.000 0.743 216 E HN 0.516 nan 8.360 nan 0.000 0.453 217 A N 1.641 124.473 122.820 0.019 0.000 1.933 217 A HA -0.133 4.182 4.320 -0.007 0.000 0.218 217 A C 2.176 179.808 177.584 0.080 0.000 1.175 217 A CA 1.493 53.570 52.037 0.067 0.000 0.628 217 A CB -0.583 18.460 19.000 0.072 0.000 0.814 217 A HN 0.387 nan 8.150 nan 0.000 0.444 218 I N -2.841 117.763 120.570 0.057 0.000 3.976 218 I HA 0.153 4.319 4.170 -0.007 0.000 0.337 218 I C 1.493 177.670 176.117 0.100 0.000 1.359 218 I CA 0.512 61.894 61.300 0.136 0.000 1.098 218 I CB -0.060 38.053 38.000 0.189 0.000 1.027 218 I HN 0.288 nan 8.210 nan 0.000 0.394 219 K N 0.605 120.984 120.400 -0.035 0.000 2.152 219 K HA -0.177 4.138 4.320 -0.007 0.000 0.206 219 K C 1.214 177.729 176.600 -0.141 0.000 1.048 219 K CA 1.555 57.758 56.287 -0.139 0.000 0.933 219 K CB -0.501 31.833 32.500 -0.276 0.000 0.721 219 K HN 0.464 nan 8.250 nan 0.000 0.447 220 H N 0.507 119.640 119.070 0.105 0.000 2.595 220 H HA 0.163 4.715 4.556 -0.007 0.000 0.265 220 H C 1.985 177.377 175.328 0.107 0.000 0.953 220 H CA 0.976 57.080 56.048 0.093 0.000 1.197 220 H CB 0.330 30.141 29.762 0.083 0.000 1.438 220 H HN 0.470 nan 8.280 nan 0.000 0.531 221 I N -0.774 119.944 120.570 0.246 0.000 4.070 221 I HA 0.083 4.248 4.170 -0.007 0.000 0.328 221 I C 2.034 178.292 176.117 0.234 0.000 1.298 221 I CA 0.026 61.474 61.300 0.247 0.000 1.173 221 I CB 0.046 38.226 38.000 0.301 0.000 1.051 221 I HN -0.099 nan 8.210 nan 0.000 0.409 222 K N 1.888 122.435 120.400 0.245 0.000 2.211 222 K HA -0.191 4.125 4.320 -0.007 0.000 0.204 222 K C 1.898 178.561 176.600 0.105 0.000 1.047 222 K CA 1.769 58.203 56.287 0.244 0.000 0.935 222 K CB -0.774 31.913 32.500 0.312 0.000 0.728 222 K HN 0.534 nan 8.250 nan 0.000 0.452 223 Q N 0.614 120.463 119.800 0.082 0.000 2.508 223 Q HA -0.005 4.331 4.340 -0.007 0.000 0.214 223 Q C 0.779 176.744 176.000 -0.058 0.000 0.979 223 Q CA 1.320 57.137 55.803 0.023 0.000 0.911 223 Q CB -0.849 27.908 28.738 0.033 0.000 0.969 223 Q HN 0.595 nan 8.270 nan 0.000 0.504 224 N N -1.143 117.489 118.700 -0.113 0.000 2.205 224 N HA 0.247 4.982 4.740 -0.007 0.000 0.201 224 N C -0.770 174.309 175.510 -0.718 0.000 1.128 224 N CA 0.068 52.898 53.050 -0.367 0.000 0.867 224 N CB 0.451 38.684 38.487 -0.423 0.000 0.996 224 N HN 0.561 nan 8.380 nan 0.000 0.503 225 Y N 0.000 120.022 120.300 -0.464 0.000 2.660 225 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 225 Y CA 0.000 57.744 58.100 -0.593 0.000 1.940 225 Y CB 0.000 37.521 38.460 -1.565 0.000 1.050 225 Y HN 0.000 nan 8.280 nan 0.000 0.758