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 3iyd_1_G DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLD VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRETVGRILK MLEDQNLISA HGKTIVVYGT DATA SEQUENCE R 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.338 177.300 0.064 0.000 1.155 9 P CA 0.000 63.137 63.100 0.061 0.000 0.800 9 P CB 0.000 31.735 31.700 0.059 0.000 0.726 10 T N 0.583 115.167 114.554 0.050 0.000 2.904 10 T HA 0.018 4.368 4.350 0.001 0.000 0.267 10 T C 1.834 176.509 174.700 -0.042 0.000 1.059 10 T CA 1.292 63.391 62.100 -0.001 0.000 1.137 10 T CB -0.316 68.547 68.868 -0.008 0.000 0.879 10 T HN 0.252 nan 8.240 nan 0.000 0.467 11 L N 1.068 122.300 121.223 0.014 0.000 2.079 11 L HA -0.071 4.269 4.340 0.001 0.000 0.210 11 L C 0.563 177.495 176.870 0.103 0.000 1.081 11 L CA 1.176 56.047 54.840 0.051 0.000 0.752 11 L CB -0.244 41.869 42.059 0.089 0.000 0.896 11 L HN 0.138 nan 8.230 nan 0.000 0.433 12 E N 1.342 121.613 120.200 0.119 0.000 2.491 12 E HA -0.218 4.132 4.350 0.001 0.000 0.250 12 E C -0.476 176.304 176.600 0.300 0.000 1.061 12 E CA 0.388 56.894 56.400 0.176 0.000 0.942 12 E CB -0.398 29.389 29.700 0.145 0.000 0.957 12 E HN 0.395 nan 8.360 nan 0.000 0.480 13 W N 5.697 127.047 121.300 0.084 0.000 3.957 13 W HA -0.308 4.352 4.660 0.000 0.000 0.440 13 W C -1.269 175.368 176.519 0.196 0.000 1.792 13 W CA 0.285 57.690 57.345 0.100 0.000 0.635 13 W CB -1.339 28.165 29.460 0.072 0.000 2.887 13 W HN 0.751 nan 8.180 nan 0.000 0.739 14 F N 2.435 122.144 119.950 -0.402 0.000 2.225 14 F HA 0.146 4.673 4.527 0.001 0.000 0.424 14 F C 0.757 176.352 175.800 -0.341 0.000 0.848 14 F CA 0.311 58.050 58.000 -0.434 0.000 0.855 14 F CB -0.745 38.088 39.000 -0.279 0.000 1.166 14 F HN -0.061 nan 8.300 nan 0.000 0.566 15 L N 1.775 122.919 121.223 -0.132 0.000 2.851 15 L HA 0.259 4.599 4.340 0.001 0.000 0.237 15 L C 1.326 178.084 176.870 -0.187 0.000 1.257 15 L CA 0.687 55.443 54.840 -0.141 0.000 1.061 15 L CB -0.192 41.882 42.059 0.024 0.000 1.372 15 L HN 0.343 nan 8.230 nan 0.000 0.493 16 S N -2.700 112.809 115.700 -0.318 0.000 2.497 16 S HA 0.032 4.503 4.470 0.001 0.000 0.218 16 S C 0.655 174.870 174.600 -0.642 0.000 1.023 16 S CA -0.033 57.929 58.200 -0.397 0.000 0.913 16 S CB 0.002 62.992 63.200 -0.349 0.000 0.800 16 S HN 0.489 nan 8.310 nan 0.000 0.505 17 H N 0.191 119.077 119.070 -0.307 0.000 2.439 17 H HA 0.584 5.140 4.556 0.000 0.000 0.228 17 H C -0.616 174.569 175.328 -0.238 0.000 1.423 17 H CA -0.669 55.238 56.048 -0.235 0.000 1.386 17 H CB 0.266 29.879 29.762 -0.248 0.000 1.641 17 H HN 0.265 nan 8.280 nan 0.000 0.508 18 C N -0.299 118.934 119.300 -0.112 0.000 3.156 18 C HA 0.440 4.901 4.460 0.001 0.000 0.376 18 C C -0.078 174.937 174.990 0.041 0.000 2.688 18 C CA -0.570 58.399 59.018 -0.082 0.000 1.735 18 C CB 1.563 29.240 27.740 -0.105 0.000 2.823 18 C HN 0.762 nan 8.230 nan 0.000 0.483 19 H N 0.722 119.765 119.070 -0.045 0.000 3.021 19 H HA 0.389 4.946 4.556 0.001 0.000 0.293 19 H C -1.179 174.172 175.328 0.037 0.000 1.244 19 H CA -0.168 55.874 56.048 -0.009 0.000 1.596 19 H CB 0.069 29.820 29.762 -0.018 0.000 1.720 19 H HN 0.556 nan 8.280 nan 0.000 0.537 20 I N 3.734 124.178 120.570 -0.209 0.000 2.683 20 I HA -0.113 4.057 4.170 0.001 0.000 0.286 20 I C 1.131 177.130 176.117 -0.197 0.000 1.175 20 I CA 0.826 62.046 61.300 -0.133 0.000 1.429 20 I CB 0.504 38.435 38.000 -0.114 0.000 1.371 20 I HN 0.698 nan 8.210 nan 0.000 0.569 21 H N 5.838 124.812 119.070 -0.161 0.000 2.602 21 H HA 0.274 4.831 4.556 0.000 0.000 0.222 21 H C -0.484 174.682 175.328 -0.270 0.000 0.886 21 H CA -0.071 55.850 56.048 -0.213 0.000 1.008 21 H CB 0.712 30.372 29.762 -0.168 0.000 1.380 21 H HN 0.468 nan 8.280 nan 0.000 0.417 22 K N 0.168 120.485 120.400 -0.139 0.000 7.265 22 K HA -0.221 4.100 4.320 0.001 0.000 0.656 22 K C -1.849 174.596 176.600 -0.257 0.000 2.578 22 K CA 0.809 57.023 56.287 -0.122 0.000 1.945 22 K CB -0.852 31.575 32.500 -0.122 0.000 2.193 22 K HN 0.313 nan 8.250 nan 0.000 0.248 23 Y N 2.302 122.661 120.300 0.098 0.000 2.328 23 Y HA 0.308 4.859 4.550 0.000 0.000 0.336 23 Y C -1.643 174.284 175.900 0.045 0.000 0.960 23 Y CA -1.983 56.176 58.100 0.098 0.000 1.134 23 Y CB 1.244 39.762 38.460 0.096 0.000 1.166 23 Y HN 0.382 nan 8.280 nan 0.000 0.464 24 P HA -0.043 nan 4.420 nan 0.000 0.273 24 P C 0.022 177.381 177.300 0.098 0.000 1.258 24 P CA -0.228 62.927 63.100 0.091 0.000 0.802 24 P CB 0.805 32.545 31.700 0.067 0.000 1.040 25 S N -0.361 115.377 115.700 0.063 0.000 2.576 25 S HA 0.068 4.538 4.470 0.001 0.000 0.276 25 S C 0.191 174.821 174.600 0.051 0.000 1.339 25 S CA -0.187 58.044 58.200 0.052 0.000 1.039 25 S CB -0.737 62.484 63.200 0.035 0.000 0.902 25 S HN 0.387 nan 8.310 nan 0.000 0.516 26 K N 1.066 121.492 120.400 0.043 0.000 3.150 26 K HA -0.145 4.176 4.320 0.001 0.000 0.267 26 K C 0.059 176.688 176.600 0.048 0.000 1.028 26 K CA 0.751 57.059 56.287 0.034 0.000 0.753 26 K CB -2.476 30.038 32.500 0.023 0.000 1.288 26 K HN 0.750 nan 8.250 nan 0.000 0.473 27 S N -1.260 114.479 115.700 0.065 0.000 2.745 27 S HA 0.595 5.065 4.470 0.001 0.000 0.292 27 S C 0.151 174.788 174.600 0.062 0.000 1.127 27 S CA -0.742 57.514 58.200 0.094 0.000 1.007 27 S CB 2.034 65.339 63.200 0.174 0.000 1.165 27 S HN 0.088 nan 8.310 nan 0.000 0.544 28 T N 1.806 116.407 114.554 0.079 0.000 2.912 28 T HA 0.426 4.776 4.350 0.001 0.000 0.326 28 T C 0.331 174.988 174.700 -0.071 0.000 1.080 28 T CA -0.404 61.735 62.100 0.064 0.000 1.000 28 T CB 0.754 69.730 68.868 0.181 0.000 1.008 28 T HN 0.388 nan 8.240 nan 0.000 0.473 29 L N 2.589 123.644 121.223 -0.280 0.000 2.202 29 L HA 0.332 4.673 4.340 0.001 0.000 0.205 29 L C 0.495 177.116 176.870 -0.415 0.000 1.083 29 L CA 1.024 55.491 54.840 -0.622 0.000 0.790 29 L CB 0.095 41.612 42.059 -0.904 0.000 0.942 29 L HN 0.540 nan 8.230 nan 0.000 0.452 30 I N -0.778 119.655 120.570 -0.229 0.000 2.466 30 I HA 0.214 4.384 4.170 0.001 0.000 0.289 30 I C -0.664 175.368 176.117 -0.143 0.000 1.026 30 I CA -0.443 60.757 61.300 -0.166 0.000 1.078 30 I CB 1.336 39.229 38.000 -0.178 0.000 1.249 30 I HN 0.111 nan 8.210 nan 0.000 0.429 31 H N 6.835 125.729 119.070 -0.294 0.000 2.581 31 H HA 0.208 4.764 4.556 0.000 0.000 0.308 31 H C -0.296 174.568 175.328 -0.772 0.000 1.040 31 H CA -0.436 55.274 56.048 -0.563 0.000 1.231 31 H CB 1.282 30.899 29.762 -0.240 0.000 1.396 31 H HN 0.645 nan 8.280 nan 0.000 0.467 32 Q N 3.918 122.665 119.800 -1.754 0.000 2.257 32 Q HA 0.171 4.511 4.340 0.001 0.000 0.273 32 Q C 0.399 175.990 176.000 -0.682 0.000 1.153 32 Q CA 1.001 56.126 55.803 -1.130 0.000 0.922 32 Q CB -0.088 27.874 28.738 -1.293 0.000 1.242 32 Q HN 1.106 nan 8.270 nan 0.000 0.409 33 G N 3.474 112.107 108.800 -0.278 0.000 2.813 33 G HA2 -0.165 3.795 3.960 0.001 0.000 0.194 33 G HA3 -0.165 3.795 3.960 0.001 0.000 0.194 33 G C -0.169 174.740 174.900 0.015 0.000 1.010 33 G CA -0.283 44.773 45.100 -0.073 0.000 0.771 33 G HN 0.589 nan 8.290 nan 0.000 0.485 34 E N 0.748 120.977 120.200 0.048 0.000 2.351 34 E HA 0.509 4.859 4.350 0.001 0.000 0.255 34 E C -0.184 176.418 176.600 0.003 0.000 1.188 34 E CA -0.397 56.022 56.400 0.032 0.000 0.940 34 E CB 0.767 30.488 29.700 0.036 0.000 1.094 34 E HN 0.179 nan 8.360 nan 0.000 0.474 35 K N 0.572 120.977 120.400 0.009 0.000 2.234 35 K HA 0.334 4.654 4.320 0.001 0.000 0.282 35 K C -0.718 175.905 176.600 0.039 0.000 1.039 35 K CA -0.472 55.821 56.287 0.009 0.000 0.928 35 K CB 1.309 33.813 32.500 0.006 0.000 1.039 35 K HN 0.437 nan 8.250 nan 0.000 0.470 36 A N 3.704 126.545 122.820 0.035 0.000 2.457 36 A HA 0.070 4.390 4.320 0.001 0.000 0.298 36 A C 0.007 177.722 177.584 0.217 0.000 1.288 36 A CA -0.011 52.098 52.037 0.119 0.000 0.956 36 A CB -0.202 18.823 19.000 0.043 0.000 1.135 36 A HN 0.900 nan 8.150 nan 0.000 0.535 37 E N 1.174 121.551 120.200 0.295 0.000 2.810 37 E HA 0.131 4.481 4.350 0.001 0.000 0.214 37 E C -0.939 175.711 176.600 0.084 0.000 0.980 37 E CA 0.063 56.636 56.400 0.289 0.000 1.159 37 E CB 1.105 30.871 29.700 0.110 0.000 1.047 37 E HN 0.562 nan 8.360 nan 0.000 0.484 38 T N 1.258 115.770 114.554 -0.070 0.000 3.237 38 T HA 0.265 4.616 4.350 0.001 0.000 0.319 38 T C -1.239 172.981 174.700 -0.799 0.000 1.037 38 T CA -0.622 61.162 62.100 -0.526 0.000 1.048 38 T CB 1.772 70.394 68.868 -0.410 0.000 1.081 38 T HN -0.021 nan 8.240 nan 0.000 0.455 39 L N 3.819 124.419 121.223 -1.039 0.000 2.375 39 L HA 0.691 5.032 4.340 0.001 0.000 0.271 39 L C -1.510 175.047 176.870 -0.522 0.000 1.107 39 L CA -0.208 54.224 54.840 -0.679 0.000 0.806 39 L CB 0.256 41.901 42.059 -0.690 0.000 1.146 39 L HN 0.621 nan 8.230 nan 0.000 0.447 40 Y N 3.858 124.194 120.300 0.060 0.000 2.485 40 Y HA 0.527 5.077 4.550 0.000 0.000 0.345 40 Y C -1.191 174.888 175.900 0.298 0.000 0.998 40 Y CA -0.395 57.795 58.100 0.150 0.000 1.059 40 Y CB 1.774 40.282 38.460 0.079 0.000 1.234 40 Y HN 0.543 nan 8.280 nan 0.000 0.461 41 Y N 2.741 123.202 120.300 0.268 0.000 2.433 41 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 41 Y C -1.364 174.560 175.900 0.040 0.000 1.026 41 Y CA -1.362 56.784 58.100 0.076 0.000 1.037 41 Y CB 1.064 39.633 38.460 0.183 0.000 1.245 41 Y HN 0.541 nan 8.280 nan 0.000 0.443 42 I N 7.083 127.221 120.570 -0.720 0.000 2.395 42 I HA 0.180 4.351 4.170 0.001 0.000 0.289 42 I C 0.118 175.829 176.117 -0.677 0.000 1.023 42 I CA -0.194 60.804 61.300 -0.503 0.000 1.350 42 I CB 1.222 39.012 38.000 -0.350 0.000 1.409 42 I HN 0.631 nan 8.210 nan 0.000 0.507 43 V N 5.252 125.023 119.914 -0.238 0.000 2.599 43 V HA 0.151 4.271 4.120 0.001 0.000 0.237 43 V C 0.551 176.606 176.094 -0.065 0.000 1.081 43 V CA 0.821 63.068 62.300 -0.087 0.000 1.107 43 V CB -0.071 31.791 31.823 0.066 0.000 0.808 43 V HN 0.650 nan 8.190 nan 0.000 0.486 44 K N -0.714 119.664 120.400 -0.037 0.000 2.464 44 K HA 0.602 4.923 4.320 0.001 0.000 0.253 44 K C -0.073 176.516 176.600 -0.019 0.000 0.933 44 K CA 0.259 56.532 56.287 -0.024 0.000 0.801 44 K CB 2.373 34.872 32.500 -0.003 0.000 1.271 44 K HN 0.438 nan 8.250 nan 0.000 0.430 45 G N 0.900 109.688 108.800 -0.020 0.000 2.416 45 G HA2 -0.099 3.862 3.960 0.001 0.000 0.203 45 G HA3 -0.099 3.862 3.960 0.001 0.000 0.203 45 G C -0.974 173.917 174.900 -0.015 0.000 1.227 45 G CA -0.300 44.794 45.100 -0.010 0.000 1.041 45 G HN 0.932 nan 8.290 nan 0.000 0.546 46 S N -2.399 113.301 115.700 -0.000 0.000 2.656 46 S HA 0.912 5.382 4.470 0.001 0.000 0.273 46 S C -1.103 173.513 174.600 0.026 0.000 1.168 46 S CA 0.138 58.345 58.200 0.011 0.000 0.817 46 S CB 1.886 65.099 63.200 0.021 0.000 1.146 46 S HN 2.425 nan 8.310 nan 0.000 0.475 47 V N -0.438 119.504 119.914 0.046 0.000 3.077 47 V HA 0.804 4.924 4.120 0.001 0.000 0.299 47 V C -1.258 174.875 176.094 0.066 0.000 1.276 47 V CA -0.044 62.279 62.300 0.038 0.000 0.993 47 V CB 1.758 33.572 31.823 -0.014 0.000 1.076 47 V HN 1.795 nan 8.190 nan 0.000 0.434 48 A N 4.934 127.779 122.820 0.041 0.000 2.330 48 A HA 0.870 5.190 4.320 0.001 0.000 0.327 48 A C -0.996 176.537 177.584 -0.084 0.000 1.155 48 A CA -0.545 51.464 52.037 -0.046 0.000 0.803 48 A CB 1.739 20.715 19.000 -0.040 0.000 1.208 48 A HN 1.164 nan 8.150 nan 0.000 0.477 49 V N 3.643 123.477 119.914 -0.133 0.000 2.370 49 V HA 0.579 4.700 4.120 0.001 0.000 0.283 49 V C -0.418 175.626 176.094 -0.084 0.000 1.023 49 V CA -0.227 62.029 62.300 -0.074 0.000 0.857 49 V CB 0.403 32.194 31.823 -0.052 0.000 0.985 49 V HN 0.896 nan 8.190 nan 0.000 0.443 50 L N 4.865 126.077 121.223 -0.018 0.000 2.502 50 L HA 0.865 5.206 4.340 0.001 0.000 0.253 50 L C -0.630 176.279 176.870 0.065 0.000 1.070 50 L CA -1.022 53.805 54.840 -0.021 0.000 0.871 50 L CB 1.885 43.901 42.059 -0.071 0.000 1.487 50 L HN 0.598 nan 8.230 nan 0.000 0.408 51 I N -2.749 117.835 120.570 0.024 0.000 3.074 51 I HA 0.761 4.931 4.170 0.001 0.000 0.310 51 I C -1.076 174.988 176.117 -0.089 0.000 1.153 51 I CA -0.860 60.485 61.300 0.076 0.000 0.993 51 I CB 2.497 40.582 38.000 0.143 0.000 1.237 51 I HN 0.647 nan 8.210 nan 0.000 0.443 52 K N 1.244 121.551 120.400 -0.155 0.000 2.352 52 K HA 0.484 4.805 4.320 0.001 0.000 0.240 52 K C -1.205 175.355 176.600 -0.067 0.000 1.017 52 K CA -0.733 55.444 56.287 -0.182 0.000 0.851 52 K CB 1.673 33.955 32.500 -0.364 0.000 1.261 52 K HN 0.767 nan 8.250 nan 0.000 0.451 53 D N -0.380 119.981 120.400 -0.065 0.000 2.489 53 D HA -0.018 4.623 4.640 0.001 0.000 0.232 53 D C 0.715 177.000 176.300 -0.024 0.000 1.230 53 D CA -0.237 53.747 54.000 -0.026 0.000 1.101 53 D CB -0.196 40.589 40.800 -0.024 0.000 1.198 53 D HN 0.526 nan 8.370 nan 0.000 0.611 54 E N -0.303 119.888 120.200 -0.016 0.000 2.447 54 E HA 0.026 4.376 4.350 0.001 0.000 0.195 54 E C 0.736 177.324 176.600 -0.021 0.000 1.028 54 E CA 0.586 56.980 56.400 -0.011 0.000 0.876 54 E CB 0.142 29.840 29.700 -0.002 0.000 0.885 54 E HN 0.364 nan 8.360 nan 0.000 0.500 55 E N 1.011 121.193 120.200 -0.030 0.000 2.041 55 E HA 0.311 4.661 4.350 0.001 0.000 0.202 55 E C 1.406 177.977 176.600 -0.048 0.000 0.945 55 E CA 1.515 57.896 56.400 -0.033 0.000 0.878 55 E CB -0.169 29.513 29.700 -0.030 0.000 0.886 55 E HN 0.325 nan 8.360 nan 0.000 0.487 56 G N -0.662 108.101 108.800 -0.061 0.000 4.469 56 G HA2 -0.045 3.915 3.960 0.001 0.000 0.183 56 G HA3 -0.045 3.915 3.960 0.001 0.000 0.183 56 G C -0.226 174.621 174.900 -0.089 0.000 0.797 56 G CA -0.456 44.595 45.100 -0.082 0.000 0.770 56 G HN 0.044 nan 8.290 nan 0.000 0.484 57 K N 1.555 121.913 120.400 -0.070 0.000 2.401 57 K HA 0.357 4.677 4.320 0.001 0.000 0.278 57 K C -0.061 176.490 176.600 -0.083 0.000 1.018 57 K CA 0.092 56.340 56.287 -0.065 0.000 0.981 57 K CB 0.530 33.003 32.500 -0.045 0.000 0.933 57 K HN 0.292 nan 8.250 nan 0.000 0.477 58 E N 2.454 122.604 120.200 -0.083 0.000 2.254 58 E HA 0.333 4.684 4.350 0.001 0.000 0.261 58 E C -0.861 175.699 176.600 -0.066 0.000 1.051 58 E CA -0.942 55.401 56.400 -0.096 0.000 0.902 58 E CB 1.231 30.868 29.700 -0.105 0.000 1.168 58 E HN 0.335 nan 8.360 nan 0.000 0.423 59 M N 2.133 121.693 119.600 -0.066 0.000 2.150 59 M HA 0.316 4.797 4.480 0.001 0.000 0.255 59 M C -1.984 174.277 176.300 -0.064 0.000 0.963 59 M CA -0.016 55.254 55.300 -0.050 0.000 1.033 59 M CB 0.767 33.346 32.600 -0.035 0.000 2.007 59 M HN 0.404 nan 8.290 nan 0.000 0.462 60 I N 5.324 125.843 120.570 -0.084 0.000 2.556 60 I HA 0.039 4.209 4.170 0.001 0.000 0.284 60 I C 0.534 176.563 176.117 -0.146 0.000 1.114 60 I CA -0.462 60.745 61.300 -0.155 0.000 1.418 60 I CB 0.687 38.545 38.000 -0.238 0.000 1.394 60 I HN 0.670 nan 8.210 nan 0.000 0.552 61 L N 3.839 124.968 121.223 -0.155 0.000 2.194 61 L HA 0.186 4.527 4.340 0.001 0.000 0.197 61 L C 0.911 177.701 176.870 -0.133 0.000 1.106 61 L CA 1.304 56.082 54.840 -0.104 0.000 0.785 61 L CB -0.797 41.224 42.059 -0.063 0.000 0.960 61 L HN 0.633 nan 8.230 nan 0.000 0.465 62 S N -2.430 113.158 115.700 -0.186 0.000 2.556 62 S HA 0.541 5.012 4.470 0.001 0.000 0.271 62 S C -1.488 172.976 174.600 -0.227 0.000 1.135 62 S CA -0.528 57.584 58.200 -0.147 0.000 0.858 62 S CB 1.066 64.251 63.200 -0.024 0.000 1.114 62 S HN 0.059 nan 8.310 nan 0.000 0.468 63 Y N 2.320 122.623 120.300 0.005 0.000 2.310 63 Y HA 0.589 5.139 4.550 0.001 0.000 0.326 63 Y C 0.033 175.932 175.900 -0.002 0.000 1.151 63 Y CA -0.587 57.513 58.100 -0.001 0.000 1.195 63 Y CB 0.976 39.434 38.460 -0.004 0.000 1.210 63 Y HN 0.414 nan 8.280 nan 0.000 0.483 64 L N 4.145 125.447 121.223 0.132 0.000 2.342 64 L HA 0.411 4.751 4.340 0.001 0.000 0.276 64 L C -0.314 176.580 176.870 0.040 0.000 0.997 64 L CA -0.367 54.512 54.840 0.065 0.000 0.838 64 L CB 1.103 43.179 42.059 0.030 0.000 1.224 64 L HN 0.785 nan 8.230 nan 0.000 0.416 65 N N 1.474 120.187 118.700 0.022 0.000 2.386 65 N HA 0.187 4.927 4.740 0.001 0.000 0.291 65 N C -0.341 175.133 175.510 -0.060 0.000 1.309 65 N CA -0.787 52.257 53.050 -0.010 0.000 0.948 65 N CB 0.342 38.824 38.487 -0.009 0.000 1.083 65 N HN 0.571 nan 8.380 nan 0.000 0.527 66 Q N -0.644 119.111 119.800 -0.074 0.000 2.417 66 Q HA 0.299 4.639 4.340 0.001 0.000 0.241 66 Q C 0.413 176.316 176.000 -0.161 0.000 1.008 66 Q CA -0.100 55.622 55.803 -0.135 0.000 0.901 66 Q CB 0.623 29.304 28.738 -0.095 0.000 1.259 66 Q HN 0.808 nan 8.270 nan 0.000 0.489 67 G N 1.102 109.725 108.800 -0.295 0.000 2.143 67 G HA2 -0.182 3.778 3.960 0.001 0.000 0.249 67 G HA3 -0.182 3.778 3.960 0.001 0.000 0.249 67 G C -0.849 173.887 174.900 -0.272 0.000 0.981 67 G CA 0.208 45.157 45.100 -0.251 0.000 0.665 67 G HN 0.700 nan 8.290 nan 0.000 0.528 68 D N -0.715 119.466 120.400 -0.366 0.000 2.340 68 D HA 0.710 5.350 4.640 0.001 0.000 0.240 68 D C 0.156 176.267 176.300 -0.316 0.000 1.001 68 D CA -0.445 53.438 54.000 -0.194 0.000 0.888 68 D CB 1.031 41.801 40.800 -0.050 0.000 1.310 68 D HN 0.024 nan 8.370 nan 0.000 0.474 69 F N 0.175 120.151 119.950 0.044 0.000 2.403 69 F HA 0.523 5.050 4.527 0.000 0.000 0.326 69 F C 0.547 176.396 175.800 0.081 0.000 1.081 69 F CA -0.722 57.347 58.000 0.115 0.000 1.041 69 F CB 1.081 40.170 39.000 0.150 0.000 1.234 69 F HN -0.028 nan 8.300 nan 0.000 0.503 70 I N 1.441 122.199 120.570 0.313 0.000 2.439 70 I HA 0.437 4.607 4.170 0.001 0.000 0.285 70 I C -0.063 176.208 176.117 0.256 0.000 1.021 70 I CA -0.773 60.645 61.300 0.196 0.000 1.091 70 I CB 1.474 39.516 38.000 0.071 0.000 1.242 70 I HN 0.771 nan 8.210 nan 0.000 0.439 71 G N 5.363 114.271 108.800 0.179 0.000 2.502 71 G HA2 -0.179 3.782 3.960 0.001 0.000 0.273 71 G HA3 -0.179 3.782 3.960 0.001 0.000 0.273 71 G C 0.285 175.318 174.900 0.221 0.000 1.021 71 G CA 0.206 45.420 45.100 0.190 0.000 1.333 71 G HN 0.868 nan 8.290 nan 0.000 0.508 72 E N 1.237 121.526 120.200 0.149 0.000 2.601 72 E HA 0.111 4.461 4.350 0.001 0.000 0.219 72 E C 1.934 178.564 176.600 0.049 0.000 0.964 72 E CA -0.146 56.308 56.400 0.090 0.000 1.050 72 E CB -0.213 29.480 29.700 -0.011 0.000 1.068 72 E HN 0.577 nan 8.360 nan 0.000 0.496 73 L N 0.688 121.954 121.223 0.072 0.000 2.156 73 L HA 0.128 4.469 4.340 0.001 0.000 0.208 73 L C 1.786 178.648 176.870 -0.013 0.000 1.095 73 L CA 1.241 56.131 54.840 0.084 0.000 0.770 73 L CB -0.239 41.854 42.059 0.057 0.000 0.914 73 L HN 0.160 nan 8.230 nan 0.000 0.439 74 G N -0.313 108.389 108.800 -0.162 0.000 3.581 74 G HA2 0.277 4.237 3.960 0.001 0.000 0.255 74 G HA3 0.277 4.237 3.960 0.001 0.000 0.255 74 G C 0.589 174.903 174.900 -0.977 0.000 1.121 74 G CA -0.096 44.759 45.100 -0.409 0.000 1.739 74 G HN 0.137 nan 8.290 nan 0.000 0.646 75 L N -1.679 119.156 121.223 -0.647 0.000 2.663 75 L HA 0.502 4.843 4.340 0.001 0.000 0.218 75 L C 1.832 178.423 176.870 -0.464 0.000 1.043 75 L CA 0.746 55.160 54.840 -0.709 0.000 0.876 75 L CB -0.288 41.397 42.059 -0.624 0.000 1.263 75 L HN 0.169 nan 8.230 nan 0.000 0.486 76 F N 0.869 120.742 119.950 -0.128 0.000 2.053 76 F HA 0.093 4.620 4.527 0.000 0.000 0.292 76 F C 1.282 177.037 175.800 -0.074 0.000 1.125 76 F CA 0.980 58.941 58.000 -0.065 0.000 1.193 76 F CB -0.418 38.554 39.000 -0.046 0.000 0.996 76 F HN 0.024 nan 8.300 nan 0.000 0.470 77 E N 1.638 121.910 120.200 0.120 0.000 2.081 77 E HA 0.030 4.381 4.350 0.001 0.000 0.281 77 E C -0.383 176.191 176.600 -0.044 0.000 0.986 77 E CA -0.398 56.020 56.400 0.030 0.000 0.796 77 E CB 0.536 30.252 29.700 0.027 0.000 1.085 77 E HN -0.007 nan 8.360 nan 0.000 0.398 78 E N 3.322 123.493 120.200 -0.048 0.000 2.344 78 E HA 0.155 4.505 4.350 0.001 0.000 0.270 78 E C -0.137 176.431 176.600 -0.052 0.000 1.021 78 E CA 0.697 57.054 56.400 -0.071 0.000 0.887 78 E CB 0.844 30.517 29.700 -0.045 0.000 0.997 78 E HN 0.838 nan 8.360 nan 0.000 0.429 79 G N 4.274 113.037 108.800 -0.062 0.000 2.754 79 G HA2 -0.168 3.793 3.960 0.001 0.000 0.215 79 G HA3 -0.168 3.793 3.960 0.001 0.000 0.215 79 G C -0.219 174.655 174.900 -0.043 0.000 1.121 79 G CA 0.008 45.082 45.100 -0.042 0.000 0.954 79 G HN 0.510 nan 8.290 nan 0.000 0.511 80 Q N -0.777 118.989 119.800 -0.057 0.000 2.633 80 Q HA 0.753 5.094 4.340 0.001 0.000 0.292 80 Q C -0.233 175.741 176.000 -0.044 0.000 1.089 80 Q CA -0.986 54.787 55.803 -0.050 0.000 0.811 80 Q CB 1.950 30.651 28.738 -0.062 0.000 1.472 80 Q HN 0.475 nan 8.270 nan 0.000 0.464 81 E N 0.483 120.658 120.200 -0.043 0.000 2.336 81 E HA 0.397 4.747 4.350 0.001 0.000 0.267 81 E C -1.055 175.508 176.600 -0.062 0.000 0.906 81 E CA -1.097 55.275 56.400 -0.046 0.000 0.781 81 E CB 1.461 31.133 29.700 -0.047 0.000 1.261 81 E HN 0.144 nan 8.360 nan 0.000 0.436 82 R N 1.287 121.735 120.500 -0.087 0.000 2.484 82 R HA 0.015 4.355 4.340 0.001 0.000 0.293 82 R C 1.007 177.214 176.300 -0.156 0.000 1.023 82 R CA 0.215 56.240 56.100 -0.125 0.000 1.037 82 R CB 0.245 30.427 30.300 -0.197 0.000 0.951 82 R HN 0.749 nan 8.270 nan 0.000 0.418 83 S N 2.111 117.745 115.700 -0.110 0.000 2.335 83 S HA 0.044 4.514 4.470 0.001 0.000 0.217 83 S C 0.928 175.458 174.600 -0.115 0.000 1.032 83 S CA 0.566 58.713 58.200 -0.088 0.000 0.985 83 S CB 0.184 63.358 63.200 -0.043 0.000 0.896 83 S HN 0.694 nan 8.310 nan 0.000 0.445 84 A N -0.499 122.249 122.820 -0.120 0.000 2.485 84 A HA 0.659 4.979 4.320 0.001 0.000 0.292 84 A C -1.512 175.980 177.584 -0.152 0.000 1.147 84 A CA -1.110 50.877 52.037 -0.082 0.000 0.750 84 A CB 0.309 19.317 19.000 0.013 0.000 1.331 84 A HN 0.465 nan 8.150 nan 0.000 0.419 85 W N -0.262 120.985 121.300 -0.088 0.000 2.251 85 W HA 0.511 5.171 4.660 0.000 0.000 0.329 85 W C -0.342 176.118 176.519 -0.098 0.000 1.234 85 W CA -0.048 57.237 57.345 -0.100 0.000 1.228 85 W CB 1.136 30.533 29.460 -0.104 0.000 1.135 85 W HN 0.282 nan 8.180 nan 0.000 0.576 86 V N 3.812 123.792 119.914 0.109 0.000 2.327 86 V HA 0.299 4.419 4.120 0.001 0.000 0.272 86 V C -0.165 175.919 176.094 -0.017 0.000 1.019 86 V CA -1.157 61.141 62.300 -0.002 0.000 0.814 86 V CB 0.577 32.338 31.823 -0.103 0.000 1.040 86 V HN 0.503 nan 8.190 nan 0.000 0.440 87 R N 3.475 123.981 120.500 0.009 0.000 2.265 87 R HA 0.708 5.048 4.340 0.001 0.000 0.319 87 R C 0.292 176.584 176.300 -0.014 0.000 1.006 87 R CA -0.351 55.749 56.100 0.000 0.000 0.880 87 R CB 1.333 31.637 30.300 0.007 0.000 1.077 87 R HN 0.728 nan 8.270 nan 0.000 0.454 88 A N 4.765 127.574 122.820 -0.018 0.000 2.476 88 A HA 0.040 4.360 4.320 0.001 0.000 0.275 88 A C 1.075 178.677 177.584 0.031 0.000 1.133 88 A CA -0.043 51.996 52.037 0.004 0.000 0.797 88 A CB 0.275 19.293 19.000 0.030 0.000 1.081 88 A HN 1.048 nan 8.150 nan 0.000 0.510 89 K N 1.883 122.309 120.400 0.043 0.000 2.026 89 K HA -0.091 4.230 4.320 0.001 0.000 0.208 89 K C 0.919 177.546 176.600 0.045 0.000 1.048 89 K CA 1.884 58.206 56.287 0.059 0.000 0.929 89 K CB -0.059 32.500 32.500 0.099 0.000 0.713 89 K HN 0.858 nan 8.250 nan 0.000 0.439 90 T N -3.421 111.157 114.554 0.040 0.000 2.742 90 T HA 0.599 4.949 4.350 0.001 0.000 0.282 90 T C -0.829 173.895 174.700 0.040 0.000 1.025 90 T CA -0.736 61.383 62.100 0.033 0.000 1.020 90 T CB 1.430 70.311 68.868 0.020 0.000 1.317 90 T HN 0.111 nan 8.240 nan 0.000 0.538 91 A N 0.835 123.675 122.820 0.034 0.000 2.473 91 A HA 0.521 4.842 4.320 0.001 0.000 0.282 91 A C 0.770 178.378 177.584 0.040 0.000 1.163 91 A CA -0.537 51.523 52.037 0.040 0.000 0.827 91 A CB -1.926 17.089 19.000 0.024 0.000 1.098 91 A HN 1.395 nan 8.150 nan 0.000 0.515 92 C N 1.454 120.792 119.300 0.063 0.000 2.802 92 C HA 0.826 5.287 4.460 0.001 0.000 0.307 92 C C -0.340 174.706 174.990 0.092 0.000 1.222 92 C CA -0.899 58.154 59.018 0.058 0.000 1.580 92 C CB 1.074 28.841 27.740 0.044 0.000 2.119 92 C HN 0.870 nan 8.230 nan 0.000 0.479 93 E N 1.420 121.661 120.200 0.069 0.000 2.134 93 E HA 0.637 4.987 4.350 0.001 0.000 0.278 93 E C -1.273 175.401 176.600 0.124 0.000 0.959 93 E CA -0.350 56.104 56.400 0.090 0.000 0.783 93 E CB 1.306 31.036 29.700 0.050 0.000 1.095 93 E HN 0.683 nan 8.360 nan 0.000 0.399 94 V N 3.341 123.390 119.914 0.224 0.000 2.540 94 V HA 0.592 4.713 4.120 0.001 0.000 0.302 94 V C 0.211 176.503 176.094 0.330 0.000 1.035 94 V CA -0.741 61.727 62.300 0.280 0.000 0.873 94 V CB 1.409 33.444 31.823 0.353 0.000 0.992 94 V HN 0.869 nan 8.190 nan 0.000 0.428 95 A N 3.874 126.878 122.820 0.307 0.000 2.259 95 A HA 0.785 5.105 4.320 0.001 0.000 0.278 95 A C -0.125 177.585 177.584 0.210 0.000 1.107 95 A CA -0.436 51.745 52.037 0.240 0.000 0.828 95 A CB 0.539 19.656 19.000 0.195 0.000 1.111 95 A HN 0.862 nan 8.150 nan 0.000 0.498 96 E N -0.124 120.128 120.200 0.086 0.000 2.265 96 E HA 0.528 4.879 4.350 0.001 0.000 0.262 96 E C -1.683 174.814 176.600 -0.172 0.000 0.889 96 E CA -0.011 56.319 56.400 -0.117 0.000 0.789 96 E CB 1.842 31.514 29.700 -0.045 0.000 1.221 96 E HN 0.501 nan 8.360 nan 0.000 0.414 97 I N 2.427 122.826 120.570 -0.286 0.000 2.500 97 I HA 0.152 4.322 4.170 0.001 0.000 0.286 97 I C 0.175 176.080 176.117 -0.353 0.000 1.063 97 I CA -0.833 60.317 61.300 -0.250 0.000 1.062 97 I CB 1.972 39.859 38.000 -0.188 0.000 1.223 97 I HN 0.458 nan 8.210 nan 0.000 0.435 98 S N 4.230 119.766 115.700 -0.274 0.000 2.568 98 S HA 0.119 4.590 4.470 0.001 0.000 0.282 98 S C 0.820 175.292 174.600 -0.213 0.000 1.338 98 S CA -0.054 57.980 58.200 -0.276 0.000 1.045 98 S CB 0.436 63.556 63.200 -0.134 0.000 0.873 98 S HN 0.527 nan 8.310 nan 0.000 0.516 99 Y N 1.378 121.639 120.300 -0.065 0.000 2.333 99 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 99 Y C 2.535 178.456 175.900 0.036 0.000 1.144 99 Y CA 1.529 59.608 58.100 -0.035 0.000 1.228 99 Y CB -0.287 38.118 38.460 -0.091 0.000 0.985 99 Y HN 0.733 nan 8.280 nan 0.000 0.542 100 K N 1.135 121.618 120.400 0.138 0.000 2.057 100 K HA -0.189 4.132 4.320 0.001 0.000 0.207 100 K C 1.596 178.230 176.600 0.057 0.000 1.049 100 K CA 1.607 57.943 56.287 0.081 0.000 0.931 100 K CB -0.066 32.458 32.500 0.040 0.000 0.714 100 K HN 0.249 nan 8.250 nan 0.000 0.440 101 K N -0.602 119.817 120.400 0.032 0.000 2.365 101 K HA -0.060 4.261 4.320 0.001 0.000 0.197 101 K C 1.773 178.383 176.600 0.016 0.000 1.042 101 K CA 0.540 56.824 56.287 -0.005 0.000 0.987 101 K CB -0.029 32.441 32.500 -0.050 0.000 0.779 101 K HN 0.132 nan 8.250 nan 0.000 0.484 102 F N 2.113 122.020 119.950 -0.072 0.000 2.206 102 F HA -0.063 4.464 4.527 0.000 0.000 0.298 102 F C 1.952 177.743 175.800 -0.014 0.000 1.090 102 F CA 1.112 59.079 58.000 -0.055 0.000 1.323 102 F CB 0.209 39.180 39.000 -0.048 0.000 1.028 102 F HN -0.174 nan 8.300 nan 0.000 0.492 103 R N -0.048 120.518 120.500 0.110 0.000 2.148 103 R HA -0.139 4.202 4.340 0.001 0.000 0.227 103 R C 2.000 178.272 176.300 -0.047 0.000 1.103 103 R CA 1.474 57.593 56.100 0.032 0.000 0.983 103 R CB -0.403 29.940 30.300 0.073 0.000 0.874 103 R HN 0.469 nan 8.270 nan 0.000 0.451 104 Q N 0.261 120.031 119.800 -0.050 0.000 2.245 104 Q HA -0.000 4.340 4.340 0.001 0.000 0.201 104 Q C 1.880 177.845 176.000 -0.057 0.000 0.955 104 Q CA 0.744 56.521 55.803 -0.044 0.000 0.870 104 Q CB 0.176 28.893 28.738 -0.035 0.000 0.945 104 Q HN 0.361 nan 8.270 nan 0.000 0.461 105 L N 0.073 121.213 121.223 -0.139 0.000 2.395 105 L HA -0.035 4.306 4.340 0.001 0.000 0.218 105 L C 1.953 178.760 176.870 -0.104 0.000 1.130 105 L CA 0.516 55.290 54.840 -0.110 0.000 0.826 105 L CB -0.121 41.768 42.059 -0.283 0.000 0.941 105 L HN 0.238 nan 8.230 nan 0.000 0.451 106 I N -0.787 119.669 120.570 -0.189 0.000 2.480 106 I HA -0.182 3.988 4.170 0.001 0.000 0.251 106 I C 2.317 178.414 176.117 -0.033 0.000 1.124 106 I CA 0.799 62.026 61.300 -0.122 0.000 1.444 106 I CB -0.180 37.745 38.000 -0.124 0.000 1.098 106 I HN 0.287 nan 8.210 nan 0.000 0.428 107 Q N 0.550 120.335 119.800 -0.025 0.000 2.224 107 Q HA -0.135 4.205 4.340 0.001 0.000 0.203 107 Q C 2.220 178.219 176.000 -0.001 0.000 0.970 107 Q CA 1.704 57.502 55.803 -0.007 0.000 0.865 107 Q CB -0.032 28.702 28.738 -0.007 0.000 0.922 107 Q HN 0.608 nan 8.270 nan 0.000 0.445 108 V N -2.989 116.933 119.914 0.014 0.000 3.471 108 V HA 0.202 4.322 4.120 0.001 0.000 0.258 108 V C 0.325 176.423 176.094 0.008 0.000 1.192 108 V CA 0.298 62.602 62.300 0.006 0.000 1.116 108 V CB 0.293 32.131 31.823 0.026 0.000 0.792 108 V HN 0.177 nan 8.190 nan 0.000 0.459 109 N N 1.064 119.797 118.700 0.055 0.000 2.839 109 N HA 0.328 5.069 4.740 0.001 0.000 0.230 109 N C -2.095 173.450 175.510 0.057 0.000 1.388 109 N CA -1.199 51.896 53.050 0.075 0.000 0.747 109 N CB 1.494 40.105 38.487 0.206 0.000 1.411 109 N HN 0.058 nan 8.380 nan 0.000 0.556 110 P HA -0.102 nan 4.420 nan 0.000 0.223 110 P C 0.733 178.058 177.300 0.042 0.000 1.144 110 P CA 0.805 63.921 63.100 0.027 0.000 0.783 110 P CB 0.548 32.263 31.700 0.025 0.000 0.771 111 D N -0.026 120.406 120.400 0.053 0.000 2.178 111 D HA -0.152 4.489 4.640 0.001 0.000 0.201 111 D C 1.817 178.157 176.300 0.068 0.000 0.980 111 D CA 0.476 54.512 54.000 0.060 0.000 0.842 111 D CB -0.723 40.117 40.800 0.066 0.000 0.948 111 D HN -0.033 nan 8.370 nan 0.000 0.472 112 I N 0.363 120.979 120.570 0.077 0.000 2.361 112 I HA -0.190 3.980 4.170 0.001 0.000 0.251 112 I C 1.989 178.145 176.117 0.064 0.000 1.133 112 I CA 0.741 62.084 61.300 0.072 0.000 1.413 112 I CB -0.407 37.645 38.000 0.087 0.000 1.073 112 I HN 0.118 nan 8.210 nan 0.000 0.424 113 L N 0.306 121.564 121.223 0.058 0.000 2.217 113 L HA -0.111 4.230 4.340 0.001 0.000 0.211 113 L C 2.181 179.102 176.870 0.085 0.000 1.107 113 L CA 1.423 56.323 54.840 0.099 0.000 0.783 113 L CB -0.634 41.483 42.059 0.096 0.000 0.919 113 L HN 0.180 nan 8.230 nan 0.000 0.442 114 M N -1.243 118.397 119.600 0.067 0.000 2.394 114 M HA -0.052 4.428 4.480 0.001 0.000 0.264 114 M C 1.946 178.280 176.300 0.056 0.000 1.073 114 M CA 1.286 56.623 55.300 0.061 0.000 1.111 114 M CB -0.291 32.340 32.600 0.053 0.000 1.401 114 M HN 0.088 nan 8.290 nan 0.000 0.448 115 R N -0.664 119.867 120.500 0.052 0.000 2.075 115 R HA 0.084 4.424 4.340 0.001 0.000 0.220 115 R C 2.083 178.401 176.300 0.030 0.000 1.118 115 R CA 0.974 57.111 56.100 0.062 0.000 0.986 115 R CB -1.574 28.776 30.300 0.084 0.000 0.884 115 R HN 0.378 nan 8.270 nan 0.000 0.439 116 L N 1.249 122.416 121.223 -0.093 0.000 2.046 116 L HA -0.033 4.307 4.340 0.001 0.000 0.208 116 L C 1.778 178.608 176.870 -0.066 0.000 1.077 116 L CA 1.822 56.486 54.840 -0.294 0.000 0.747 116 L CB -0.619 41.136 42.059 -0.507 0.000 0.896 116 L HN 0.006 nan 8.230 nan 0.000 0.432 117 S N -0.392 115.330 115.700 0.036 0.000 2.515 117 S HA 0.047 4.517 4.470 0.001 0.000 0.231 117 S C 1.949 176.586 174.600 0.063 0.000 0.987 117 S CA 0.699 58.959 58.200 0.100 0.000 0.936 117 S CB -0.325 62.962 63.200 0.146 0.000 0.766 117 S HN 0.645 nan 8.310 nan 0.000 0.528 118 A N 1.378 124.231 122.820 0.055 0.000 1.975 118 A HA 0.003 4.324 4.320 0.001 0.000 0.215 118 A C 2.021 179.642 177.584 0.061 0.000 1.170 118 A CA 0.568 52.638 52.037 0.055 0.000 0.656 118 A CB -0.296 18.739 19.000 0.059 0.000 0.821 118 A HN 0.475 nan 8.150 nan 0.000 0.449 119 Q N -0.721 119.126 119.800 0.078 0.000 2.245 119 Q HA 0.046 4.386 4.340 0.001 0.000 0.201 119 Q C 1.877 177.923 176.000 0.077 0.000 0.955 119 Q CA 1.058 56.919 55.803 0.095 0.000 0.870 119 Q CB -0.241 28.591 28.738 0.158 0.000 0.945 119 Q HN 0.684 nan 8.270 nan 0.000 0.461 120 M N -0.098 119.541 119.600 0.066 0.000 2.460 120 M HA -0.088 4.392 4.480 0.001 0.000 0.263 120 M C 2.120 178.442 176.300 0.036 0.000 1.071 120 M CA 1.027 56.361 55.300 0.056 0.000 1.096 120 M CB -0.116 32.522 32.600 0.063 0.000 1.408 120 M HN 0.216 nan 8.290 nan 0.000 0.463 121 A N 0.346 123.185 122.820 0.033 0.000 1.898 121 A HA -0.109 4.212 4.320 0.001 0.000 0.214 121 A C 2.152 179.751 177.584 0.025 0.000 1.183 121 A CA 1.379 53.429 52.037 0.021 0.000 0.622 121 A CB -0.380 18.632 19.000 0.020 0.000 0.824 121 A HN 0.332 nan 8.150 nan 0.000 0.444 122 R N 0.260 120.780 120.500 0.034 0.000 2.090 122 R HA 0.034 4.374 4.340 0.001 0.000 0.228 122 R C 2.097 178.418 176.300 0.034 0.000 1.110 122 R CA 1.542 57.662 56.100 0.034 0.000 0.973 122 R CB -0.494 29.831 30.300 0.042 0.000 0.869 122 R HN 0.527 nan 8.270 nan 0.000 0.440 123 R N -0.264 120.260 120.500 0.040 0.000 2.115 123 R HA -0.067 4.273 4.340 0.001 0.000 0.230 123 R C 1.914 178.230 176.300 0.027 0.000 1.111 123 R CA 1.156 57.279 56.100 0.038 0.000 0.976 123 R CB -0.470 29.860 30.300 0.049 0.000 0.870 123 R HN 0.155 nan 8.270 nan 0.000 0.445 124 L N 1.230 122.466 121.223 0.022 0.000 2.291 124 L HA -0.117 4.224 4.340 0.001 0.000 0.214 124 L C 1.742 178.620 176.870 0.013 0.000 1.120 124 L CA 1.642 56.490 54.840 0.014 0.000 0.799 124 L CB -0.095 41.968 42.059 0.006 0.000 0.925 124 L HN 0.130 nan 8.230 nan 0.000 0.446 125 Q N -1.329 118.481 119.800 0.015 0.000 2.134 125 Q HA -0.045 4.295 4.340 0.001 0.000 0.195 125 Q C 2.175 178.185 176.000 0.016 0.000 0.958 125 Q CA 1.432 57.243 55.803 0.014 0.000 0.840 125 Q CB -0.226 28.520 28.738 0.013 0.000 0.918 125 Q HN 0.529 nan 8.270 nan 0.000 0.467 126 V N -1.448 118.478 119.914 0.020 0.000 2.594 126 V HA -0.172 3.948 4.120 0.001 0.000 0.253 126 V C 1.827 177.932 176.094 0.019 0.000 1.069 126 V CA 1.986 64.299 62.300 0.021 0.000 1.082 126 V CB -1.031 30.808 31.823 0.026 0.000 0.680 126 V HN 0.207 nan 8.190 nan 0.000 0.469 127 T N 0.488 115.052 114.554 0.017 0.000 2.896 127 T HA -0.053 4.298 4.350 0.001 0.000 0.263 127 T C 2.126 176.836 174.700 0.017 0.000 1.050 127 T CA 1.691 63.799 62.100 0.014 0.000 1.140 127 T CB -0.245 68.630 68.868 0.012 0.000 0.877 127 T HN 0.611 nan 8.240 nan 0.000 0.457 128 S N 1.545 117.256 115.700 0.018 0.000 2.383 128 S HA -0.062 4.408 4.470 0.001 0.000 0.227 128 S C 2.009 176.627 174.600 0.031 0.000 1.026 128 S CA 0.849 59.063 58.200 0.023 0.000 0.981 128 S CB -0.212 62.999 63.200 0.019 0.000 0.818 128 S HN 0.585 nan 8.310 nan 0.000 0.472 129 E N 0.855 121.070 120.200 0.026 0.000 2.268 129 E HA -0.109 4.241 4.350 0.001 0.000 0.195 129 E C 1.878 178.500 176.600 0.037 0.000 0.995 129 E CA 0.652 57.067 56.400 0.026 0.000 0.836 129 E CB -0.037 29.671 29.700 0.013 0.000 0.763 129 E HN 0.175 nan 8.360 nan 0.000 0.491 130 K N 0.962 121.382 120.400 0.032 0.000 2.148 130 K HA -0.091 4.229 4.320 0.001 0.000 0.204 130 K C 1.769 178.395 176.600 0.043 0.000 1.050 130 K CA 0.736 57.042 56.287 0.033 0.000 0.942 130 K CB -0.126 32.385 32.500 0.019 0.000 0.724 130 K HN -0.051 nan 8.250 nan 0.000 0.446 131 V N 0.006 119.948 119.914 0.047 0.000 2.358 131 V HA -0.102 4.019 4.120 0.001 0.000 0.246 131 V C 2.269 178.416 176.094 0.089 0.000 1.047 131 V CA 1.984 64.315 62.300 0.052 0.000 1.035 131 V CB -0.963 30.886 31.823 0.043 0.000 0.658 131 V HN 0.529 nan 8.190 nan 0.000 0.452 132 G N 0.086 108.966 108.800 0.133 0.000 2.448 132 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 132 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 132 G C 1.305 176.385 174.900 0.300 0.000 1.127 132 G CA 0.948 46.213 45.100 0.274 0.000 0.766 132 G HN 0.640 nan 8.290 nan 0.000 0.552 133 N N -0.113 118.681 118.700 0.156 0.000 2.453 133 N HA 0.042 4.782 4.740 0.001 0.000 0.183 133 N C 1.210 176.783 175.510 0.105 0.000 1.041 133 N CA 0.119 53.244 53.050 0.125 0.000 0.900 133 N CB -0.041 38.489 38.487 0.071 0.000 0.961 133 N HN 0.270 nan 8.380 nan 0.000 0.443 134 L N -0.402 120.871 121.223 0.082 0.000 2.791 134 L HA 0.355 4.695 4.340 0.001 0.000 0.239 134 L C 1.104 177.978 176.870 0.007 0.000 1.203 134 L CA -0.239 54.625 54.840 0.039 0.000 1.002 134 L CB 0.326 42.398 42.059 0.022 0.000 1.295 134 L HN 0.115 nan 8.230 nan 0.000 0.504 135 A N -1.432 121.393 122.820 0.008 0.000 1.895 135 A HA 0.271 4.591 4.320 0.001 0.000 0.198 135 A C 1.343 178.772 177.584 -0.257 0.000 1.709 135 A CA -0.009 51.935 52.037 -0.156 0.000 1.194 135 A CB 0.053 18.895 19.000 -0.264 0.000 1.260 135 A HN 0.162 nan 8.150 nan 0.000 0.441 136 F N 0.453 120.404 119.950 0.002 0.000 2.202 136 F HA 0.374 4.901 4.527 0.001 0.000 0.279 136 F C 0.493 176.294 175.800 0.003 0.000 1.077 136 F CA -0.008 57.993 58.000 0.002 0.000 1.193 136 F CB -0.491 38.511 39.000 0.003 0.000 1.090 136 F HN -0.049 nan 8.300 nan 0.000 0.516 137 L N 1.668 123.025 121.223 0.223 0.000 2.426 137 L HA 0.126 4.466 4.340 0.001 0.000 0.271 137 L C 0.224 177.136 176.870 0.070 0.000 1.169 137 L CA -0.213 54.697 54.840 0.116 0.000 0.836 137 L CB -0.132 41.980 42.059 0.090 0.000 1.112 137 L HN 0.221 nan 8.230 nan 0.000 0.465 138 D N 1.474 121.903 120.400 0.048 0.000 2.539 138 D HA 0.193 4.833 4.640 0.001 0.000 0.280 138 D C 1.077 177.391 176.300 0.024 0.000 1.208 138 D CA -0.560 53.458 54.000 0.029 0.000 1.088 138 D CB 0.059 40.872 40.800 0.021 0.000 1.149 138 D HN 0.106 nan 8.370 nan 0.000 0.596 139 V N -0.251 119.673 119.914 0.016 0.000 2.295 139 V HA -0.238 3.882 4.120 0.001 0.000 0.246 139 V C 2.490 178.592 176.094 0.015 0.000 1.049 139 V CA 2.596 64.904 62.300 0.013 0.000 1.024 139 V CB -1.071 30.757 31.823 0.008 0.000 0.648 139 V HN 0.656 nan 8.190 nan 0.000 0.447 140 T N 0.267 114.830 114.554 0.014 0.000 2.746 140 T HA -0.118 4.232 4.350 0.001 0.000 0.267 140 T C 1.869 176.580 174.700 0.018 0.000 1.039 140 T CA 1.592 63.700 62.100 0.014 0.000 1.142 140 T CB -0.618 68.257 68.868 0.013 0.000 0.866 140 T HN 0.630 nan 8.240 nan 0.000 0.444 141 G N 1.185 109.999 108.800 0.023 0.000 2.394 141 G HA2 -0.145 3.815 3.960 0.001 0.000 0.215 141 G HA3 -0.145 3.815 3.960 0.001 0.000 0.215 141 G C 1.735 176.651 174.900 0.027 0.000 1.165 141 G CA 0.174 45.290 45.100 0.027 0.000 0.784 141 G HN 0.397 nan 8.290 nan 0.000 0.535 142 R N -0.106 120.412 120.500 0.029 0.000 2.075 142 R HA 0.103 4.443 4.340 0.001 0.000 0.232 142 R C 2.555 178.870 176.300 0.025 0.000 1.126 142 R CA 1.060 57.177 56.100 0.030 0.000 0.963 142 R CB -0.363 29.955 30.300 0.031 0.000 0.858 142 R HN 0.358 nan 8.270 nan 0.000 0.435 143 I N 0.596 121.178 120.570 0.020 0.000 2.315 143 I HA -0.208 3.963 4.170 0.001 0.000 0.248 143 I C 2.564 178.689 176.117 0.014 0.000 1.117 143 I CA 0.940 62.249 61.300 0.016 0.000 1.404 143 I CB -0.435 37.572 38.000 0.012 0.000 1.071 143 I HN 0.194 nan 8.210 nan 0.000 0.419 144 A N 0.456 123.285 122.820 0.015 0.000 1.908 144 A HA -0.231 4.090 4.320 0.001 0.000 0.218 144 A C 2.275 179.867 177.584 0.013 0.000 1.181 144 A CA 1.437 53.483 52.037 0.014 0.000 0.627 144 A CB -0.420 18.590 19.000 0.016 0.000 0.818 144 A HN 0.395 nan 8.150 nan 0.000 0.445 145 Q N -0.632 119.178 119.800 0.016 0.000 2.172 145 Q HA -0.091 4.250 4.340 0.001 0.000 0.200 145 Q C 2.102 178.111 176.000 0.015 0.000 0.964 145 Q CA 1.804 57.616 55.803 0.016 0.000 0.855 145 Q CB -0.906 27.844 28.738 0.019 0.000 0.918 145 Q HN 0.683 nan 8.270 nan 0.000 0.444 146 T N 1.936 116.500 114.554 0.018 0.000 2.821 146 T HA -0.039 4.312 4.350 0.001 0.000 0.267 146 T C 2.066 176.769 174.700 0.005 0.000 1.046 146 T CA 0.637 62.748 62.100 0.018 0.000 1.139 146 T CB -0.152 68.730 68.868 0.023 0.000 0.871 146 T HN 0.173 nan 8.240 nan 0.000 0.454 147 L N 0.499 121.723 121.223 0.001 0.000 2.079 147 L HA -0.067 4.273 4.340 0.001 0.000 0.210 147 L C 2.336 179.199 176.870 -0.012 0.000 1.081 147 L CA 0.805 55.640 54.840 -0.009 0.000 0.752 147 L CB -0.568 41.486 42.059 -0.008 0.000 0.896 147 L HN 0.243 nan 8.230 nan 0.000 0.433 148 L N -0.391 120.828 121.223 -0.006 0.000 2.179 148 L HA -0.076 4.264 4.340 0.001 0.000 0.208 148 L C 2.197 179.061 176.870 -0.010 0.000 1.096 148 L CA 1.275 56.111 54.840 -0.007 0.000 0.779 148 L CB -1.400 40.659 42.059 -0.000 0.000 0.922 148 L HN 0.333 nan 8.230 nan 0.000 0.443 149 N N 0.322 119.018 118.700 -0.007 0.000 2.188 149 N HA -0.111 4.629 4.740 0.001 0.000 0.184 149 N C 1.957 177.449 175.510 -0.031 0.000 1.018 149 N CA 0.955 53.998 53.050 -0.012 0.000 0.858 149 N CB -0.259 38.229 38.487 0.001 0.000 0.989 149 N HN 0.282 nan 8.380 nan 0.000 0.426 150 L N 0.132 121.336 121.223 -0.032 0.000 2.291 150 L HA 0.065 4.405 4.340 0.001 0.000 0.214 150 L C 2.126 178.972 176.870 -0.041 0.000 1.120 150 L CA 0.581 55.394 54.840 -0.046 0.000 0.799 150 L CB -0.360 41.676 42.059 -0.038 0.000 0.925 150 L HN 0.107 nan 8.230 nan 0.000 0.446 151 A N 0.181 122.982 122.820 -0.031 0.000 2.066 151 A HA -0.123 4.197 4.320 0.001 0.000 0.218 151 A C 2.204 179.773 177.584 -0.025 0.000 1.157 151 A CA 1.054 53.075 52.037 -0.027 0.000 0.670 151 A CB -0.161 18.825 19.000 -0.023 0.000 0.804 151 A HN 0.315 nan 8.150 nan 0.000 0.453 152 K N -0.090 120.294 120.400 -0.027 0.000 2.418 152 K HA 0.048 4.368 4.320 0.001 0.000 0.195 152 K C 0.086 176.666 176.600 -0.034 0.000 1.035 152 K CA 0.083 56.355 56.287 -0.025 0.000 1.003 152 K CB 0.109 32.596 32.500 -0.021 0.000 0.793 152 K HN 0.431 nan 8.250 nan 0.000 0.494 153 Q N 1.091 120.863 119.800 -0.046 0.000 2.373 153 Q HA 0.031 4.371 4.340 0.001 0.000 0.255 153 Q C -1.677 174.296 176.000 -0.045 0.000 0.980 153 Q CA -1.382 54.386 55.803 -0.059 0.000 0.882 153 Q CB 0.351 29.038 28.738 -0.084 0.000 1.249 153 Q HN 0.010 nan 8.270 nan 0.000 0.438 154 P HA -0.170 nan 4.420 nan 0.000 0.219 154 P C 0.314 177.596 177.300 -0.030 0.000 1.146 154 P CA 1.288 64.369 63.100 -0.032 0.000 0.808 154 P CB 0.256 31.937 31.700 -0.032 0.000 0.779 155 D N -0.583 119.794 120.400 -0.038 0.000 2.328 155 D HA 0.147 4.788 4.640 0.001 0.000 0.226 155 D C 0.642 176.925 176.300 -0.029 0.000 1.066 155 D CA -0.332 53.649 54.000 -0.032 0.000 0.861 155 D CB -0.636 40.141 40.800 -0.038 0.000 0.912 155 D HN 0.069 nan 8.370 nan 0.000 0.521 156 A N 0.406 123.209 122.820 -0.029 0.000 2.351 156 A HA 0.484 4.804 4.320 0.001 0.000 0.257 156 A C 0.001 177.577 177.584 -0.014 0.000 1.087 156 A CA -0.567 51.455 52.037 -0.024 0.000 0.798 156 A CB 0.356 19.341 19.000 -0.026 0.000 1.033 156 A HN 0.360 nan 8.150 nan 0.000 0.488 157 M N 2.793 122.389 119.600 -0.008 0.000 2.044 157 M HA 0.261 4.741 4.480 0.001 0.000 0.333 157 M C 0.262 176.574 176.300 0.021 0.000 1.004 157 M CA -0.195 55.109 55.300 0.006 0.000 0.954 157 M CB 0.913 33.519 32.600 0.011 0.000 1.468 157 M HN 0.876 nan 8.290 nan 0.000 0.414 158 T N 3.396 117.961 114.554 0.018 0.000 2.903 158 T HA 0.050 4.400 4.350 0.001 0.000 0.314 158 T C -0.892 173.852 174.700 0.072 0.000 1.078 158 T CA 0.420 62.537 62.100 0.028 0.000 1.114 158 T CB 0.224 69.095 68.868 0.005 0.000 0.987 158 T HN 0.766 nan 8.240 nan 0.000 0.548 159 H N 4.349 123.393 119.070 -0.044 0.000 2.865 159 H HA 0.316 4.872 4.556 0.001 0.000 0.362 159 H C -2.021 173.283 175.328 -0.040 0.000 1.114 159 H CA -1.919 54.100 56.048 -0.048 0.000 1.208 159 H CB 2.618 32.335 29.762 -0.074 0.000 1.727 159 H HN 0.449 nan 8.280 nan 0.000 0.534 160 P HA -0.141 nan 4.420 nan 0.000 0.218 160 P C 0.352 177.639 177.300 -0.021 0.000 1.146 160 P CA 1.203 64.182 63.100 -0.202 0.000 0.813 160 P CB 0.676 32.205 31.700 -0.285 0.000 0.778 161 D N -1.140 119.361 120.400 0.169 0.000 2.259 161 D HA 0.115 4.756 4.640 0.001 0.000 0.216 161 D C 1.713 178.071 176.300 0.096 0.000 0.961 161 D CA 1.498 55.644 54.000 0.242 0.000 0.878 161 D CB -0.020 40.987 40.800 0.346 0.000 1.009 161 D HN 0.251 nan 8.370 nan 0.000 0.490 162 G N -0.949 107.890 108.800 0.066 0.000 3.349 162 G HA2 0.400 4.360 3.960 0.001 0.000 0.155 162 G HA3 0.400 4.360 3.960 0.001 0.000 0.155 162 G C -1.192 173.694 174.900 -0.024 0.000 1.219 162 G CA -0.345 44.713 45.100 -0.070 0.000 1.356 162 G HN -0.105 nan 8.290 nan 0.000 0.687 163 M N 1.135 120.675 119.600 -0.101 0.000 2.327 163 M HA 0.497 4.978 4.480 0.001 0.000 0.298 163 M C -1.115 175.125 176.300 -0.101 0.000 1.065 163 M CA -0.566 54.700 55.300 -0.056 0.000 0.916 163 M CB 1.589 34.161 32.600 -0.047 0.000 1.630 163 M HN 0.611 nan 8.290 nan 0.000 0.442 164 Q N 4.528 124.296 119.800 -0.053 0.000 2.333 164 Q HA 0.769 5.110 4.340 0.001 0.000 0.265 164 Q C -1.396 174.580 176.000 -0.040 0.000 0.989 164 Q CA -0.476 55.285 55.803 -0.071 0.000 0.842 164 Q CB 1.573 30.287 28.738 -0.040 0.000 1.262 164 Q HN 0.827 nan 8.270 nan 0.000 0.451 165 I N 0.109 120.653 120.570 -0.045 0.000 2.740 165 I HA 0.593 4.763 4.170 0.001 0.000 0.303 165 I C -1.269 174.834 176.117 -0.024 0.000 1.044 165 I CA -1.135 60.146 61.300 -0.032 0.000 1.064 165 I CB 2.270 40.250 38.000 -0.033 0.000 1.249 165 I HN 0.424 nan 8.210 nan 0.000 0.433 166 K N 6.429 126.818 120.400 -0.019 0.000 2.473 166 K HA 0.644 4.964 4.320 0.001 0.000 0.246 166 K C -1.249 175.344 176.600 -0.012 0.000 1.011 166 K CA -0.378 55.902 56.287 -0.013 0.000 0.984 166 K CB 1.979 34.474 32.500 -0.009 0.000 1.250 166 K HN 0.658 nan 8.250 nan 0.000 0.454 167 I N 1.468 122.033 120.570 -0.009 0.000 2.644 167 I HA 0.205 4.375 4.170 0.001 0.000 0.291 167 I C -0.228 175.887 176.117 -0.002 0.000 1.180 167 I CA -0.480 60.817 61.300 -0.006 0.000 1.040 167 I CB 2.162 40.159 38.000 -0.006 0.000 1.255 167 I HN 0.579 nan 8.210 nan 0.000 0.422 168 T N 2.953 117.508 114.554 0.000 0.000 2.900 168 T HA 0.276 4.626 4.350 0.001 0.000 0.307 168 T C 0.920 175.620 174.700 0.001 0.000 1.065 168 T CA -0.314 61.787 62.100 0.000 0.000 1.105 168 T CB 1.006 69.875 68.868 0.001 0.000 0.979 168 T HN 0.748 nan 8.240 nan 0.000 0.544 169 R N 0.606 121.105 120.500 -0.001 0.000 2.323 169 R HA 0.003 4.343 4.340 0.001 0.000 0.198 169 R C 2.491 178.791 176.300 -0.000 0.000 0.988 169 R CA 0.674 56.773 56.100 -0.001 0.000 1.041 169 R CB -0.063 30.235 30.300 -0.003 0.000 0.926 169 R HN 0.742 nan 8.270 nan 0.000 0.476 170 Q N 0.032 119.831 119.800 -0.001 0.000 2.212 170 Q HA -0.084 4.256 4.340 0.001 0.000 0.199 170 Q C 1.342 177.342 176.000 0.000 0.000 0.950 170 Q CA 0.948 56.749 55.803 -0.003 0.000 0.863 170 Q CB 0.305 29.040 28.738 -0.005 0.000 0.944 170 Q HN 0.419 nan 8.270 nan 0.000 0.465 171 E N 0.658 120.862 120.200 0.007 0.000 2.158 171 E HA -0.085 4.266 4.350 0.001 0.000 0.191 171 E C 1.911 178.524 176.600 0.023 0.000 0.982 171 E CA 0.553 56.963 56.400 0.017 0.000 0.823 171 E CB 0.082 29.797 29.700 0.025 0.000 0.766 171 E HN 0.343 nan 8.360 nan 0.000 0.468 172 I N 0.980 121.560 120.570 0.017 0.000 2.286 172 I HA -0.156 4.015 4.170 0.001 0.000 0.248 172 I C 2.489 178.615 176.117 0.015 0.000 1.115 172 I CA 1.166 62.478 61.300 0.019 0.000 1.392 172 I CB -0.488 37.519 38.000 0.011 0.000 1.065 172 I HN 0.138 nan 8.210 nan 0.000 0.418 173 G N 0.051 108.855 108.800 0.007 0.000 2.509 173 G HA2 -0.183 3.777 3.960 0.001 0.000 0.218 173 G HA3 -0.183 3.777 3.960 0.001 0.000 0.218 173 G C 1.499 176.398 174.900 -0.001 0.000 1.124 173 G CA 0.198 45.299 45.100 0.002 0.000 0.776 173 G HN 0.453 nan 8.290 nan 0.000 0.547 174 Q N -0.665 119.135 119.800 0.001 0.000 2.392 174 Q HA 0.208 4.548 4.340 0.001 0.000 0.203 174 Q C 1.864 177.863 176.000 -0.002 0.000 0.917 174 Q CA -0.020 55.778 55.803 -0.007 0.000 0.939 174 Q CB 0.293 29.024 28.738 -0.011 0.000 1.063 174 Q HN 0.398 nan 8.270 nan 0.000 0.516 175 I N -0.375 120.204 120.570 0.016 0.000 2.947 175 I HA -0.086 4.084 4.170 0.001 0.000 0.263 175 I C 2.177 178.307 176.117 0.022 0.000 1.130 175 I CA 0.800 62.117 61.300 0.028 0.000 1.448 175 I CB -0.650 37.388 38.000 0.063 0.000 1.222 175 I HN 0.048 nan 8.210 nan 0.000 0.453 176 V N -0.769 119.157 119.914 0.020 0.000 3.174 176 V HA 0.480 4.600 4.120 0.001 0.000 0.254 176 V C 1.126 177.226 176.094 0.011 0.000 1.120 176 V CA 0.535 62.847 62.300 0.019 0.000 1.114 176 V CB -0.693 31.142 31.823 0.019 0.000 0.756 176 V HN 0.527 nan 8.190 nan 0.000 0.467 177 G N 0.621 109.424 108.800 0.005 0.000 2.851 177 G HA2 -0.053 3.907 3.960 0.001 0.000 0.272 177 G HA3 -0.053 3.907 3.960 0.001 0.000 0.272 177 G C -0.244 174.655 174.900 -0.002 0.000 1.100 177 G CA 0.130 45.230 45.100 -0.001 0.000 1.197 177 G HN 1.989 nan 8.290 nan 0.000 0.561 178 C N -1.186 118.112 119.300 -0.003 0.000 3.260 178 C HA 0.944 5.404 4.460 0.001 0.000 0.366 178 C C 0.832 175.819 174.990 -0.006 0.000 1.537 178 C CA 0.118 59.134 59.018 -0.004 0.000 1.160 178 C CB 1.208 28.948 27.740 -0.001 0.000 1.760 178 C HN 2.096 nan 8.230 nan 0.000 0.432 179 S N 0.410 116.106 115.700 -0.006 0.000 2.681 179 S HA 0.474 4.944 4.470 0.001 0.000 0.270 179 S C 0.929 175.525 174.600 -0.006 0.000 1.209 179 S CA -0.025 58.171 58.200 -0.007 0.000 0.988 179 S CB 0.672 63.867 63.200 -0.007 0.000 1.006 179 S HN 1.181 nan 8.310 nan 0.000 0.558 180 R N -0.087 120.409 120.500 -0.006 0.000 2.200 180 R HA 0.143 4.484 4.340 0.001 0.000 0.208 180 R C 1.075 177.372 176.300 -0.005 0.000 1.033 180 R CA 0.771 56.867 56.100 -0.005 0.000 1.000 180 R CB -0.459 29.837 30.300 -0.006 0.000 0.906 180 R HN 0.594 nan 8.270 nan 0.000 0.462 181 E N 1.156 121.352 120.200 -0.006 0.000 2.072 181 E HA -0.055 4.295 4.350 0.001 0.000 0.190 181 E C 1.835 178.432 176.600 -0.006 0.000 0.982 181 E CA 1.974 58.370 56.400 -0.006 0.000 0.803 181 E CB -0.310 29.387 29.700 -0.006 0.000 0.755 181 E HN 0.259 nan 8.360 nan 0.000 0.453 182 T N 0.462 115.013 114.554 -0.005 0.000 2.788 182 T HA -0.127 4.223 4.350 0.001 0.000 0.268 182 T C 1.990 176.688 174.700 -0.004 0.000 1.044 182 T CA 1.223 63.321 62.100 -0.004 0.000 1.139 182 T CB -0.304 68.562 68.868 -0.003 0.000 0.867 182 T HN -0.031 nan 8.240 nan 0.000 0.454 183 V N 1.338 121.250 119.914 -0.003 0.000 2.407 183 V HA -0.107 4.014 4.120 0.001 0.000 0.248 183 V C 2.807 178.898 176.094 -0.006 0.000 1.055 183 V CA 2.002 64.300 62.300 -0.003 0.000 1.049 183 V CB -1.277 30.545 31.823 -0.002 0.000 0.662 183 V HN 0.597 nan 8.190 nan 0.000 0.455 184 G N -0.346 108.449 108.800 -0.007 0.000 2.395 184 G HA2 -0.155 3.806 3.960 0.001 0.000 0.214 184 G HA3 -0.155 3.806 3.960 0.001 0.000 0.214 184 G C 1.731 176.624 174.900 -0.012 0.000 1.177 184 G CA 0.352 45.445 45.100 -0.011 0.000 0.794 184 G HN 0.417 nan 8.290 nan 0.000 0.532 185 R N -0.424 120.070 120.500 -0.009 0.000 2.096 185 R HA -0.010 4.331 4.340 0.001 0.000 0.235 185 R C 2.317 178.612 176.300 -0.009 0.000 1.127 185 R CA 0.973 57.068 56.100 -0.009 0.000 0.968 185 R CB -0.300 29.996 30.300 -0.007 0.000 0.861 185 R HN 0.315 nan 8.270 nan 0.000 0.440 186 I N 0.150 120.716 120.570 -0.007 0.000 2.500 186 I HA -0.152 4.018 4.170 0.001 0.000 0.252 186 I C 2.007 178.119 176.117 -0.007 0.000 1.142 186 I CA 0.605 61.902 61.300 -0.005 0.000 1.451 186 I CB -0.266 37.733 38.000 -0.002 0.000 1.093 186 I HN 0.073 nan 8.210 nan 0.000 0.430 187 L N 0.777 121.994 121.223 -0.010 0.000 2.042 187 L HA -0.215 4.125 4.340 0.001 0.000 0.210 187 L C 2.190 179.048 176.870 -0.020 0.000 1.076 187 L CA 1.985 56.817 54.840 -0.014 0.000 0.749 187 L CB -0.618 41.430 42.059 -0.018 0.000 0.893 187 L HN 0.157 nan 8.230 nan 0.000 0.432 188 K N -1.321 119.065 120.400 -0.023 0.000 2.418 188 K HA -0.045 4.275 4.320 0.001 0.000 0.195 188 K C 1.958 178.545 176.600 -0.020 0.000 1.035 188 K CA 0.892 57.161 56.287 -0.029 0.000 1.003 188 K CB -0.076 32.405 32.500 -0.032 0.000 0.793 188 K HN 0.399 nan 8.250 nan 0.000 0.494 189 M N 0.840 120.432 119.600 -0.014 0.000 2.229 189 M HA -0.088 4.393 4.480 0.001 0.000 0.264 189 M C 1.466 177.761 176.300 -0.008 0.000 1.063 189 M CA 1.472 56.766 55.300 -0.010 0.000 1.114 189 M CB 0.155 32.751 32.600 -0.006 0.000 1.387 189 M HN 0.100 nan 8.290 nan 0.000 0.420 190 L N -0.417 120.803 121.223 -0.005 0.000 2.395 190 L HA -0.069 4.271 4.340 0.001 0.000 0.218 190 L C 1.909 178.778 176.870 -0.002 0.000 1.130 190 L CA 0.586 55.426 54.840 0.001 0.000 0.826 190 L CB -0.529 41.536 42.059 0.010 0.000 0.941 190 L HN 0.338 nan 8.230 nan 0.000 0.451 191 E N 0.292 120.486 120.200 -0.009 0.000 2.106 191 E HA -0.188 4.163 4.350 0.001 0.000 0.192 191 E C 1.350 177.938 176.600 -0.020 0.000 0.984 191 E CA 1.062 57.453 56.400 -0.015 0.000 0.806 191 E CB 0.019 29.700 29.700 -0.031 0.000 0.750 191 E HN 0.449 nan 8.360 nan 0.000 0.458 192 D N 0.855 121.244 120.400 -0.018 0.000 2.219 192 D HA -0.113 4.527 4.640 0.001 0.000 0.205 192 D C 1.342 177.631 176.300 -0.019 0.000 0.970 192 D CA 0.932 54.922 54.000 -0.017 0.000 0.851 192 D CB -0.067 40.725 40.800 -0.014 0.000 0.943 192 D HN 0.222 nan 8.370 nan 0.000 0.488 193 Q N 0.162 119.952 119.800 -0.017 0.000 2.365 193 Q HA 0.040 4.380 4.340 0.001 0.000 0.203 193 Q C -0.272 175.711 176.000 -0.030 0.000 0.929 193 Q CA -0.252 55.540 55.803 -0.018 0.000 0.948 193 Q CB 0.077 28.808 28.738 -0.011 0.000 1.043 193 Q HN 0.050 nan 8.270 nan 0.000 0.505 194 N N 0.508 119.185 118.700 -0.039 0.000 2.648 194 N HA -0.194 4.547 4.740 0.001 0.000 0.265 194 N C -0.534 174.928 175.510 -0.080 0.000 1.100 194 N CA 0.457 53.463 53.050 -0.074 0.000 0.715 194 N CB -1.040 37.394 38.487 -0.087 0.000 0.881 194 N HN 0.369 nan 8.380 nan 0.000 0.548 195 L N -0.032 121.173 121.223 -0.031 0.000 2.641 195 L HA 0.424 4.765 4.340 0.001 0.000 0.207 195 L C 1.373 178.339 176.870 0.160 0.000 1.049 195 L CA 0.295 55.149 54.840 0.023 0.000 0.866 195 L CB 0.058 42.136 42.059 0.033 0.000 1.264 195 L HN 0.436 nan 8.230 nan 0.000 0.483 196 I N -4.662 116.008 120.570 0.167 0.000 3.516 196 I HA 0.711 4.881 4.170 0.001 0.000 0.307 196 I C -0.660 175.592 176.117 0.227 0.000 1.157 196 I CA -0.693 60.771 61.300 0.273 0.000 0.983 196 I CB 2.144 40.209 38.000 0.109 0.000 1.351 196 I HN -0.165 nan 8.210 nan 0.000 0.484 197 S N 0.287 116.071 115.700 0.140 0.000 2.556 197 S HA 0.894 5.364 4.470 0.001 0.000 0.271 197 S C -1.464 173.095 174.600 -0.069 0.000 1.135 197 S CA -0.061 58.167 58.200 0.046 0.000 0.858 197 S CB 1.871 65.168 63.200 0.161 0.000 1.114 197 S HN 1.273 nan 8.310 nan 0.000 0.468 198 A N 2.889 125.574 122.820 -0.225 0.000 2.547 198 A HA 0.721 5.041 4.320 0.001 0.000 0.297 198 A C -1.471 175.841 177.584 -0.452 0.000 1.056 198 A CA -0.583 51.329 52.037 -0.208 0.000 0.688 198 A CB 1.157 20.087 19.000 -0.117 0.000 1.282 198 A HN 0.896 nan 8.150 nan 0.000 0.400 199 H N 1.698 120.759 119.070 -0.014 0.000 2.511 199 H HA 0.426 4.982 4.556 0.000 0.000 0.228 199 H C 1.036 176.359 175.328 -0.009 0.000 1.424 199 H CA 0.500 56.543 56.048 -0.008 0.000 1.321 199 H CB 0.835 30.592 29.762 -0.007 0.000 1.720 199 H HN 1.650 nan 8.280 nan 0.000 0.512 200 G N 1.766 110.594 108.800 0.047 0.000 4.731 200 G HA2 -0.327 3.633 3.960 0.001 0.000 0.266 200 G HA3 -0.327 3.633 3.960 0.001 0.000 0.266 200 G C 0.909 175.819 174.900 0.016 0.000 1.635 200 G CA 0.469 45.588 45.100 0.032 0.000 1.229 200 G HN 0.405 nan 8.290 nan 0.000 0.663 201 K N -0.015 120.399 120.400 0.023 0.000 2.474 201 K HA 0.279 4.599 4.320 0.001 0.000 0.202 201 K C 0.336 176.940 176.600 0.007 0.000 1.248 201 K CA 0.932 57.224 56.287 0.009 0.000 0.946 201 K CB 0.550 33.055 32.500 0.007 0.000 1.102 201 K HN 0.346 nan 8.250 nan 0.000 0.541 202 T N 2.684 117.252 114.554 0.023 0.000 2.761 202 T HA 0.176 4.526 4.350 0.001 0.000 0.287 202 T C -0.012 174.688 174.700 0.001 0.000 0.931 202 T CA 0.340 62.449 62.100 0.014 0.000 1.164 202 T CB -0.026 68.862 68.868 0.034 0.000 0.876 202 T HN 0.139 nan 8.240 nan 0.000 0.534 203 I N 4.278 124.827 120.570 -0.035 0.000 2.371 203 I HA 0.259 4.429 4.170 0.001 0.000 0.282 203 I C -0.196 175.856 176.117 -0.109 0.000 1.031 203 I CA -0.817 60.449 61.300 -0.056 0.000 1.180 203 I CB 1.240 39.214 38.000 -0.044 0.000 1.336 203 I HN 0.255 nan 8.210 nan 0.000 0.467 204 V N 7.400 127.219 119.914 -0.159 0.000 2.334 204 V HA 0.188 4.308 4.120 0.001 0.000 0.267 204 V C 0.519 176.387 176.094 -0.376 0.000 1.040 204 V CA -0.613 61.493 62.300 -0.323 0.000 0.866 204 V CB 1.207 32.731 31.823 -0.498 0.000 1.019 204 V HN 0.536 nan 8.190 nan 0.000 0.468 205 V N 3.345 123.072 119.914 -0.312 0.000 3.170 205 V HA 0.635 4.756 4.120 0.001 0.000 0.309 205 V C -0.738 175.103 176.094 -0.422 0.000 1.071 205 V CA -0.543 61.622 62.300 -0.225 0.000 1.063 205 V CB 0.990 32.764 31.823 -0.082 0.000 1.123 205 V HN 0.595 nan 8.190 nan 0.000 0.464 206 Y N -0.178 120.122 120.300 -0.000 0.000 2.536 206 Y HA 0.757 5.307 4.550 0.000 0.000 0.347 206 Y C 1.083 176.990 175.900 0.012 0.000 1.000 206 Y CA 0.192 58.299 58.100 0.012 0.000 1.051 206 Y CB 2.285 40.752 38.460 0.012 0.000 1.259 206 Y HN 1.076 nan 8.280 nan 0.000 0.468 207 G N 0.195 109.100 108.800 0.176 0.000 2.254 207 G HA2 -0.245 3.716 3.960 0.001 0.000 0.225 207 G HA3 -0.245 3.716 3.960 0.001 0.000 0.225 207 G C 0.110 175.047 174.900 0.060 0.000 1.003 207 G CA -0.057 45.104 45.100 0.101 0.000 0.622 207 G HN 0.636 nan 8.290 nan 0.000 0.507 208 T N 1.956 116.536 114.554 0.043 0.000 2.898 208 T HA 0.577 4.927 4.350 0.001 0.000 0.301 208 T C 0.791 175.506 174.700 0.025 0.000 1.049 208 T CA 0.671 62.784 62.100 0.022 0.000 1.095 208 T CB 0.867 69.736 68.868 0.001 0.000 0.976 208 T HN 0.848 nan 8.240 nan 0.000 0.539 209 R N 0.000 120.511 120.500 0.018 0.000 2.786 209 R HA 0.000 4.340 4.340 0.001 0.000 0.208 209 R CA 0.000 56.110 56.100 0.017 0.000 0.921 209 R CB 0.000 30.309 30.300 0.016 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535