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 2gpl_1_E DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.393 175.510 -0.194 0.000 1.280 2 N CA 0.000 52.700 53.050 -0.583 0.000 0.885 2 N CB 0.000 38.190 38.487 -0.496 0.000 1.341 5 R N 1.131 121.395 120.500 -0.394 0.000 2.346 5 R HA -0.391 3.949 4.340 0.000 0.000 0.244 5 R C 1.571 177.632 176.300 -0.398 0.000 1.074 5 R CA 2.941 58.623 56.100 -0.698 0.000 0.910 5 R CB -1.221 28.668 30.300 -0.686 0.000 0.970 5 R HN 0.634 nan 8.270 nan 0.000 0.432 6 N N -0.034 118.545 118.700 -0.203 0.000 2.247 6 N HA -0.178 4.562 4.740 0.000 0.000 0.189 6 N C 0.948 176.342 175.510 -0.193 0.000 1.009 6 N CA 2.192 55.157 53.050 -0.142 0.000 0.872 6 N CB -0.238 38.204 38.487 -0.075 0.000 0.980 6 N HN 0.460 nan 8.380 nan 0.000 0.436 7 N N -2.065 116.448 118.700 -0.312 0.000 2.373 7 N HA 0.026 4.766 4.740 0.000 0.000 0.181 7 N C -0.136 174.934 175.510 -0.734 0.000 1.082 7 N CA 0.232 52.956 53.050 -0.544 0.000 0.885 7 N CB 0.259 38.295 38.487 -0.752 0.000 0.977 7 N HN 0.338 nan 8.380 nan 0.000 0.462 8 Y N -0.761 119.444 120.300 -0.159 0.000 2.641 8 Y HA 0.182 4.732 4.550 0.000 0.000 0.248 8 Y C 0.130 176.021 175.900 -0.014 0.000 1.170 8 Y CA -0.528 57.526 58.100 -0.076 0.000 1.201 8 Y CB 0.348 38.769 38.460 -0.065 0.000 1.232 8 Y HN 0.049 nan 8.280 nan 0.000 0.537 9 D N -1.592 118.798 120.400 -0.016 0.000 2.538 9 D HA 0.162 4.802 4.640 0.000 0.000 0.231 9 D C 1.629 177.915 176.300 -0.023 0.000 1.229 9 D CA 0.114 54.089 54.000 -0.043 0.000 0.828 9 D CB -0.094 40.596 40.800 -0.183 0.000 1.035 9 D HN 0.240 nan 8.370 nan 0.000 0.495 10 G N 0.445 109.238 108.800 -0.013 0.000 2.448 10 G HA2 0.104 4.064 3.960 0.000 0.000 0.218 10 G HA3 0.104 4.064 3.960 0.000 0.000 0.218 10 G C -0.086 174.824 174.900 0.017 0.000 1.135 10 G CA 0.710 45.812 45.100 0.003 0.000 0.784 10 G HN 0.533 nan 8.290 nan 0.000 0.543 11 D N -4.027 116.380 120.400 0.012 0.000 2.683 11 D HA 0.233 4.873 4.640 0.000 0.000 0.246 11 D C 0.532 176.819 176.300 -0.022 0.000 1.238 11 D CA -0.235 53.771 54.000 0.010 0.000 0.759 11 D CB 0.128 40.975 40.800 0.079 0.000 1.349 11 D HN -0.126 nan 8.370 nan 0.000 0.426 12 T N -1.034 113.491 114.554 -0.048 0.000 2.977 12 T HA -0.115 4.235 4.350 0.000 0.000 0.271 12 T C 1.577 176.197 174.700 -0.135 0.000 1.105 12 T CA 0.615 62.654 62.100 -0.101 0.000 1.116 12 T CB -0.103 68.707 68.868 -0.098 0.000 0.878 12 T HN 0.302 nan 8.240 nan 0.000 0.509 13 V N 1.870 121.749 119.914 -0.059 0.000 3.592 13 V HA 0.106 4.226 4.120 0.000 0.000 0.272 13 V C 0.259 176.289 176.094 -0.107 0.000 1.228 13 V CA 0.716 62.971 62.300 -0.074 0.000 1.173 13 V CB -0.946 30.895 31.823 0.031 0.000 0.873 13 V HN 0.464 nan 8.190 nan 0.000 0.476 14 T N 0.674 115.163 114.554 -0.108 0.000 2.807 14 T HA 0.471 4.822 4.350 0.000 0.000 0.279 14 T C -0.845 173.810 174.700 -0.074 0.000 0.993 14 T CA -0.184 61.898 62.100 -0.031 0.000 0.970 14 T CB 1.268 70.179 68.868 0.071 0.000 0.950 14 T HN 0.046 nan 8.240 nan 0.000 0.441 15 F N 2.692 122.656 119.950 0.023 0.000 2.399 15 F HA 0.481 5.008 4.527 0.000 0.000 0.334 15 F C 1.281 177.030 175.800 -0.086 0.000 1.097 15 F CA -0.772 57.202 58.000 -0.044 0.000 1.076 15 F CB 1.261 40.228 39.000 -0.055 0.000 1.162 15 F HN 0.585 nan 8.300 nan 0.000 0.495 16 S N 3.029 118.767 115.700 0.063 0.000 2.645 16 S HA 0.372 4.842 4.470 0.000 0.000 0.266 16 S C -2.117 172.292 174.600 -0.319 0.000 1.258 16 S CA -1.168 56.844 58.200 -0.314 0.000 0.990 16 S CB 1.136 64.260 63.200 -0.127 0.000 0.967 16 S HN 0.392 nan 8.310 nan 0.000 0.556 17 P HA 0.136 nan 4.420 nan 0.000 0.240 17 P C 0.560 177.848 177.300 -0.020 0.000 1.186 17 P CA 0.755 63.760 63.100 -0.158 0.000 0.755 17 P CB -0.574 31.110 31.700 -0.026 0.000 0.870 18 I N -4.832 115.744 120.570 0.010 0.000 4.471 18 I HA -0.309 3.861 4.170 0.000 0.000 0.057 18 I C 1.482 177.609 176.117 0.016 0.000 0.605 18 I CA 0.955 62.259 61.300 0.007 0.000 1.033 18 I CB -2.364 35.639 38.000 0.005 0.000 0.926 18 I HN 0.176 nan 8.210 nan 0.000 0.163 19 G N 2.848 111.600 108.800 -0.081 0.000 2.380 19 G HA2 -0.325 3.636 3.960 0.000 0.000 0.298 19 G HA3 -0.325 3.636 3.960 0.000 0.000 0.298 19 G C 0.215 175.133 174.900 0.029 0.000 0.989 19 G CA 1.397 46.412 45.100 -0.143 0.000 0.836 19 G HN 0.624 nan 8.290 nan 0.000 0.511 20 R N -1.356 119.133 120.500 -0.018 0.000 2.720 20 R HA 0.734 5.074 4.340 0.000 0.000 0.272 20 R C 0.043 176.197 176.300 -0.244 0.000 0.991 20 R CA -0.939 55.041 56.100 -0.199 0.000 1.010 20 R CB 1.186 31.160 30.300 -0.543 0.000 1.141 20 R HN 0.137 nan 8.270 nan 0.000 0.494 21 L N 2.882 123.905 121.223 -0.333 0.000 2.408 21 L HA 0.287 4.627 4.340 0.000 0.000 0.257 21 L C 0.166 176.815 176.870 -0.369 0.000 1.053 21 L CA -0.335 54.316 54.840 -0.316 0.000 0.922 21 L CB 0.600 42.505 42.059 -0.257 0.000 1.261 21 L HN 0.646 nan 8.230 nan 0.000 0.458 22 F N 0.172 119.980 119.950 -0.236 0.000 2.126 22 F HA -0.215 4.312 4.527 0.000 0.000 0.299 22 F C 2.500 177.882 175.800 -0.697 0.000 1.096 22 F CA 1.259 58.978 58.000 -0.468 0.000 1.255 22 F CB -0.140 38.525 39.000 -0.558 0.000 0.997 22 F HN 0.526 nan 8.300 nan 0.000 0.479 23 Q N 0.241 119.847 119.800 -0.322 0.000 2.152 23 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 23 Q C 2.574 178.508 176.000 -0.110 0.000 0.985 23 Q CA 1.446 57.108 55.803 -0.234 0.000 0.863 23 Q CB -0.881 27.786 28.738 -0.118 0.000 0.904 23 Q HN 0.322 nan 8.270 nan 0.000 0.422 24 V N 0.794 120.639 119.914 -0.114 0.000 2.358 24 V HA -0.210 3.910 4.120 0.000 0.000 0.246 24 V C 2.092 178.181 176.094 -0.008 0.000 1.047 24 V CA 1.685 63.951 62.300 -0.057 0.000 1.035 24 V CB -0.444 31.329 31.823 -0.084 0.000 0.658 24 V HN 0.368 nan 8.190 nan 0.000 0.452 25 E N -0.748 119.439 120.200 -0.022 0.000 2.110 25 E HA -0.202 4.148 4.350 0.000 0.000 0.193 25 E C 2.225 178.984 176.600 0.265 0.000 0.988 25 E CA 1.348 57.802 56.400 0.089 0.000 0.804 25 E CB -0.148 29.608 29.700 0.093 0.000 0.745 25 E HN 0.619 nan 8.360 nan 0.000 0.458 26 Y N 0.315 120.665 120.300 0.083 0.000 2.242 26 Y HA -0.080 4.471 4.550 0.000 0.000 0.291 26 Y C 2.335 178.260 175.900 0.041 0.000 1.137 26 Y CA 0.588 58.730 58.100 0.069 0.000 1.181 26 Y CB -1.065 37.436 38.460 0.069 0.000 0.989 26 Y HN 0.032 nan 8.280 nan 0.000 0.527 27 A N -0.019 122.919 122.820 0.195 0.000 1.877 27 A HA -0.150 4.170 4.320 0.000 0.000 0.216 27 A C 2.186 179.823 177.584 0.089 0.000 1.186 27 A CA 1.406 53.511 52.037 0.113 0.000 0.620 27 A CB -1.032 18.014 19.000 0.076 0.000 0.822 27 A HN 0.302 nan 8.150 nan 0.000 0.443 28 L N -0.193 121.076 121.223 0.076 0.000 2.187 28 L HA -0.165 4.175 4.340 0.000 0.000 0.213 28 L C 2.297 179.203 176.870 0.060 0.000 1.100 28 L CA 2.115 56.983 54.840 0.047 0.000 0.765 28 L CB -0.837 41.242 42.059 0.034 0.000 0.904 28 L HN 0.490 nan 8.230 nan 0.000 0.437 29 E N -0.520 119.732 120.200 0.087 0.000 2.150 29 E HA -0.113 4.237 4.350 0.000 0.000 0.193 29 E C 2.245 178.873 176.600 0.046 0.000 0.985 29 E CA 1.065 57.504 56.400 0.065 0.000 0.814 29 E CB -0.123 29.615 29.700 0.062 0.000 0.752 29 E HN 0.399 nan 8.360 nan 0.000 0.466 30 A N 0.253 123.105 122.820 0.054 0.000 2.015 30 A HA -0.112 4.208 4.320 0.000 0.000 0.219 30 A C 2.159 179.770 177.584 0.045 0.000 1.163 30 A CA 1.079 53.143 52.037 0.045 0.000 0.646 30 A CB -0.556 18.477 19.000 0.054 0.000 0.806 30 A HN 0.317 nan 8.150 nan 0.000 0.448 31 I N -0.878 119.720 120.570 0.047 0.000 2.133 31 I HA -0.240 3.930 4.170 0.000 0.000 0.238 31 I C 2.385 178.525 176.117 0.039 0.000 1.074 31 I CA 1.613 62.940 61.300 0.045 0.000 1.342 31 I CB -0.336 37.685 38.000 0.036 0.000 1.053 31 I HN 0.122 nan 8.210 nan 0.000 0.404 32 K N 0.664 121.085 120.400 0.035 0.000 2.160 32 K HA -0.259 4.061 4.320 0.000 0.000 0.206 32 K C 2.032 178.649 176.600 0.028 0.000 1.047 32 K CA 1.259 57.565 56.287 0.032 0.000 0.930 32 K CB -0.312 32.206 32.500 0.031 0.000 0.720 32 K HN 0.333 nan 8.250 nan 0.000 0.450 33 Q N -0.195 119.621 119.800 0.027 0.000 2.436 33 Q HA 0.008 4.348 4.340 0.000 0.000 0.209 33 Q C 0.386 176.400 176.000 0.024 0.000 0.965 33 Q CA 0.358 56.174 55.803 0.022 0.000 0.910 33 Q CB 0.128 28.876 28.738 0.017 0.000 0.980 33 Q HN 0.279 nan 8.270 nan 0.000 0.491 34 G N 0.226 109.045 108.800 0.031 0.000 2.476 34 G HA2 0.223 4.183 3.960 0.000 0.000 0.286 34 G HA3 0.223 4.183 3.960 0.000 0.000 0.286 34 G C -0.887 174.035 174.900 0.036 0.000 1.177 34 G CA -0.431 44.690 45.100 0.035 0.000 0.870 34 G HN 0.179 nan 8.290 nan 0.000 0.528 35 S N -0.388 115.335 115.700 0.038 0.000 2.558 35 S HA 0.056 4.526 4.470 0.000 0.000 0.288 35 S C 0.703 175.329 174.600 0.043 0.000 1.318 35 S CA -0.534 57.691 58.200 0.042 0.000 1.056 35 S CB 0.759 63.990 63.200 0.051 0.000 0.853 35 S HN 0.782 nan 8.310 nan 0.000 0.505 36 V N 4.583 124.520 119.914 0.040 0.000 2.872 36 V HA 0.453 4.573 4.120 0.000 0.000 0.307 36 V C 0.492 176.609 176.094 0.038 0.000 1.072 36 V CA 0.899 63.222 62.300 0.037 0.000 1.148 36 V CB 1.264 33.105 31.823 0.030 0.000 0.954 36 V HN 1.049 nan 8.190 nan 0.000 0.490 37 T N 4.576 119.154 114.554 0.040 0.000 2.923 37 T HA 0.654 5.004 4.350 0.000 0.000 0.311 37 T C -1.310 173.415 174.700 0.042 0.000 1.183 37 T CA -0.388 61.737 62.100 0.041 0.000 1.020 37 T CB 1.481 70.379 68.868 0.050 0.000 1.165 37 T HN 0.630 nan 8.240 nan 0.000 0.482 38 V N 1.989 121.926 119.914 0.038 0.000 3.001 38 V HA 0.977 5.097 4.120 0.000 0.000 0.314 38 V C 0.509 176.635 176.094 0.053 0.000 1.099 38 V CA -0.679 61.649 62.300 0.046 0.000 0.989 38 V CB 2.164 34.008 31.823 0.037 0.000 1.040 38 V HN 1.157 nan 8.190 nan 0.000 0.434 39 G N 2.331 111.172 108.800 0.068 0.000 2.731 39 G HA2 0.792 4.752 3.960 0.000 0.000 0.298 39 G HA3 0.792 4.752 3.960 0.000 0.000 0.298 39 G C -1.488 173.466 174.900 0.091 0.000 1.424 39 G CA -0.534 44.612 45.100 0.076 0.000 1.029 39 G HN 1.102 nan 8.290 nan 0.000 0.518 40 L N -0.194 121.086 121.223 0.095 0.000 2.622 40 L HA 0.992 5.332 4.340 0.000 0.000 0.258 40 L C -1.031 175.909 176.870 0.116 0.000 0.996 40 L CA -1.490 53.418 54.840 0.114 0.000 0.858 40 L CB 2.552 44.679 42.059 0.113 0.000 1.449 40 L HN 0.837 nan 8.230 nan 0.000 0.411 41 R N 0.358 120.941 120.500 0.137 0.000 2.668 41 R HA 0.761 5.101 4.340 0.000 0.000 0.272 41 R C -0.856 175.529 176.300 0.140 0.000 1.019 41 R CA -0.061 56.123 56.100 0.140 0.000 0.894 41 R CB 1.919 32.302 30.300 0.139 0.000 1.228 41 R HN 0.938 nan 8.270 nan 0.000 0.460 42 S N 0.994 116.773 115.700 0.133 0.000 3.161 42 S HA 0.296 4.766 4.470 0.000 0.000 0.214 42 S C 0.316 174.991 174.600 0.125 0.000 1.105 42 S CA -0.606 57.660 58.200 0.110 0.000 1.369 42 S CB 0.200 63.460 63.200 0.099 0.000 0.959 42 S HN 0.738 nan 8.310 nan 0.000 0.572 43 N N 0.657 119.431 118.700 0.123 0.000 2.197 43 N HA 0.148 4.888 4.740 0.000 0.000 0.201 43 N C 1.002 176.617 175.510 0.175 0.000 1.148 43 N CA 1.042 54.166 53.050 0.124 0.000 0.883 43 N CB 0.712 39.255 38.487 0.092 0.000 1.012 43 N HN 0.828 nan 8.380 nan 0.000 0.507 44 T N -2.952 111.709 114.554 0.179 0.000 2.969 44 T HA 0.214 4.564 4.350 0.000 0.000 0.250 44 T C 0.295 174.881 174.700 -0.189 0.000 1.021 44 T CA 0.401 62.552 62.100 0.085 0.000 1.003 44 T CB 0.383 69.372 68.868 0.201 0.000 1.040 44 T HN -0.006 nan 8.240 nan 0.000 0.492 45 H N 0.392 119.471 119.070 0.015 0.000 2.977 45 H HA 0.844 5.400 4.556 0.000 0.000 0.350 45 H C -0.981 174.388 175.328 0.068 0.000 1.238 45 H CA -0.635 55.417 56.048 0.007 0.000 1.124 45 H CB 1.826 31.577 29.762 -0.018 0.000 1.866 45 H HN 0.412 nan 8.280 nan 0.000 0.550 46 A N 0.975 123.912 122.820 0.196 0.000 2.422 46 A HA 0.704 5.024 4.320 0.000 0.000 0.302 46 A C -1.400 176.251 177.584 0.111 0.000 1.041 46 A CA -0.591 51.537 52.037 0.152 0.000 0.708 46 A CB 1.159 20.256 19.000 0.162 0.000 1.257 46 A HN 0.369 nan 8.150 nan 0.000 0.414 47 V N 2.401 122.364 119.914 0.083 0.000 2.735 47 V HA 0.554 4.674 4.120 0.000 0.000 0.310 47 V C -0.626 175.487 176.094 0.030 0.000 1.061 47 V CA -0.446 61.872 62.300 0.031 0.000 0.913 47 V CB 1.860 33.689 31.823 0.011 0.000 1.005 47 V HN 0.786 nan 8.190 nan 0.000 0.428 48 L N 4.117 125.338 121.223 -0.004 0.000 2.349 48 L HA 0.659 4.999 4.340 0.000 0.000 0.278 48 L C -1.114 175.745 176.870 -0.018 0.000 0.996 48 L CA -0.678 54.171 54.840 0.016 0.000 0.825 48 L CB 2.079 44.168 42.059 0.050 0.000 1.243 48 L HN 0.392 nan 8.230 nan 0.000 0.412 49 V N 2.876 122.786 119.914 -0.007 0.000 2.376 49 V HA 0.694 4.814 4.120 0.000 0.000 0.287 49 V C -0.007 176.087 176.094 -0.000 0.000 1.015 49 V CA -0.475 61.810 62.300 -0.025 0.000 0.834 49 V CB 1.489 33.289 31.823 -0.038 0.000 1.001 49 V HN 0.797 nan 8.190 nan 0.000 0.428 50 A N 4.907 127.730 122.820 0.005 0.000 2.343 50 A HA 0.822 5.142 4.320 0.000 0.000 0.316 50 A C -0.976 176.623 177.584 0.025 0.000 1.104 50 A CA -0.661 51.390 52.037 0.024 0.000 0.768 50 A CB 1.400 20.424 19.000 0.039 0.000 1.213 50 A HN 0.809 nan 8.150 nan 0.000 0.456 51 L N 2.667 123.910 121.223 0.034 0.000 2.325 51 L HA 0.296 4.636 4.340 0.000 0.000 0.284 51 L C 0.159 177.078 176.870 0.082 0.000 1.089 51 L CA 0.277 55.144 54.840 0.046 0.000 0.836 51 L CB -0.137 41.949 42.059 0.043 0.000 1.184 51 L HN 0.613 nan 8.230 nan 0.000 0.444 52 K N 5.479 125.945 120.400 0.110 0.000 2.298 52 K HA 0.288 4.608 4.320 0.000 0.000 0.280 52 K C -0.205 176.573 176.600 0.297 0.000 1.032 52 K CA -0.374 56.020 56.287 0.179 0.000 0.958 52 K CB 0.979 33.599 32.500 0.200 0.000 0.978 52 K HN 0.541 nan 8.250 nan 0.000 0.472 53 R N 2.794 123.395 120.500 0.168 0.000 2.474 53 R HA 0.141 4.481 4.340 0.000 0.000 0.295 53 R C -0.681 175.524 176.300 -0.158 0.000 0.980 53 R CA -0.680 55.458 56.100 0.063 0.000 0.934 53 R CB 0.750 31.064 30.300 0.022 0.000 1.101 53 R HN 0.808 nan 8.270 nan 0.000 0.469 54 N N 3.196 121.620 118.700 -0.460 0.000 2.361 54 N HA 0.209 4.949 4.740 0.000 0.000 0.302 54 N C -0.142 175.177 175.510 -0.317 0.000 1.074 54 N CA -0.417 52.239 53.050 -0.657 0.000 0.850 54 N CB 2.008 39.612 38.487 -1.472 0.000 1.228 54 N HN 0.581 nan 8.380 nan 0.000 0.491 55 A N 2.271 124.959 122.820 -0.219 0.000 1.825 55 A HA -0.029 4.291 4.320 0.000 0.000 0.214 55 A C 0.192 177.709 177.584 -0.113 0.000 1.206 55 A CA 1.441 53.403 52.037 -0.125 0.000 0.609 55 A CB -0.633 18.315 19.000 -0.086 0.000 0.851 55 A HN 0.796 nan 8.150 nan 0.000 0.445 56 D N -3.145 117.189 120.400 -0.110 0.000 2.616 56 D HA 0.512 5.152 4.640 0.000 0.000 0.260 56 D C 0.235 176.483 176.300 -0.086 0.000 1.158 56 D CA -0.437 53.518 54.000 -0.075 0.000 1.085 56 D CB 0.632 41.405 40.800 -0.045 0.000 1.222 56 D HN 0.081 nan 8.370 nan 0.000 0.626 57 E N -0.618 119.559 120.200 -0.037 0.000 2.474 57 E HA 0.191 4.541 4.350 0.000 0.000 0.195 57 E C 0.347 176.954 176.600 0.012 0.000 1.039 57 E CA 0.266 56.664 56.400 -0.003 0.000 0.881 57 E CB 0.221 29.933 29.700 0.020 0.000 0.970 57 E HN 0.167 nan 8.360 nan 0.000 0.486 58 L N -0.555 120.664 121.223 -0.007 0.000 2.693 58 L HA 0.255 4.595 4.340 0.000 0.000 0.235 58 L C 0.730 177.598 176.870 -0.004 0.000 1.127 58 L CA -0.031 54.811 54.840 0.004 0.000 0.914 58 L CB 0.162 42.221 42.059 0.000 0.000 1.193 58 L HN -0.044 nan 8.230 nan 0.000 0.502 59 S N -1.441 114.240 115.700 -0.033 0.000 2.722 59 S HA 0.722 5.192 4.470 0.000 0.000 0.292 59 S C 0.402 174.974 174.600 -0.045 0.000 1.135 59 S CA -0.156 58.015 58.200 -0.049 0.000 1.003 59 S CB 1.678 64.825 63.200 -0.088 0.000 1.067 59 S HN 0.196 nan 8.310 nan 0.000 0.546 64 Q N 3.120 122.968 119.800 0.081 0.000 3.405 64 Q HA -0.161 4.179 4.340 0.000 0.000 0.402 64 Q C 0.196 176.243 176.000 0.079 0.000 1.085 64 Q CA 0.797 56.638 55.803 0.063 0.000 1.182 64 Q CB 0.635 29.392 28.738 0.033 0.000 1.168 64 Q HN 0.600 nan 8.270 nan 0.000 0.513 65 K N 3.935 124.375 120.400 0.066 0.000 2.416 65 K HA 0.017 4.337 4.320 0.000 0.000 0.283 65 K C -0.296 176.339 176.600 0.058 0.000 1.037 65 K CA 0.147 56.471 56.287 0.062 0.000 0.995 65 K CB 0.834 33.365 32.500 0.052 0.000 0.938 65 K HN 0.467 nan 8.250 nan 0.000 0.475 66 K N 3.451 123.888 120.400 0.061 0.000 2.374 66 K HA 0.233 4.553 4.320 0.000 0.000 0.202 66 K C -0.132 176.507 176.600 0.063 0.000 1.040 66 K CA -0.071 56.252 56.287 0.060 0.000 1.085 66 K CB 0.282 32.819 32.500 0.061 0.000 0.873 66 K HN 0.610 nan 8.250 nan 0.000 0.539 67 I N 2.505 123.117 120.570 0.069 0.000 2.436 67 I HA 0.330 4.500 4.170 0.000 0.000 0.289 67 I C -0.643 175.535 176.117 0.101 0.000 1.010 67 I CA -0.905 60.455 61.300 0.100 0.000 1.098 67 I CB 1.710 39.779 38.000 0.115 0.000 1.266 67 I HN -0.207 nan 8.210 nan 0.000 0.434 68 I N 5.494 126.111 120.570 0.077 0.000 2.509 68 I HA 0.379 4.549 4.170 0.000 0.000 0.293 68 I C -0.200 175.857 176.117 -0.100 0.000 1.020 68 I CA -0.796 60.510 61.300 0.011 0.000 1.088 68 I CB 1.821 39.800 38.000 -0.034 0.000 1.267 68 I HN 0.585 nan 8.210 nan 0.000 0.430 69 K N 3.953 124.276 120.400 -0.130 0.000 2.183 69 K HA 0.358 4.678 4.320 0.000 0.000 0.274 69 K C -0.021 176.374 176.600 -0.343 0.000 1.009 69 K CA -0.396 55.635 56.287 -0.426 0.000 0.888 69 K CB 1.485 33.921 32.500 -0.107 0.000 1.078 69 K HN 0.770 nan 8.250 nan 0.000 0.459 70 C N 2.803 121.826 119.300 -0.461 0.000 2.700 70 C HA 0.269 4.729 4.460 0.000 0.000 0.297 70 C C 0.523 175.377 174.990 -0.227 0.000 1.293 70 C CA -0.112 58.728 59.018 -0.296 0.000 1.756 70 C CB -0.421 27.133 27.740 -0.311 0.000 2.210 70 C HN 0.892 nan 8.230 nan 0.000 0.553 71 D N -1.262 118.979 120.400 -0.264 0.000 2.851 71 D HA 0.130 4.770 4.640 0.000 0.000 0.339 71 D C -0.019 176.251 176.300 -0.050 0.000 1.347 71 D CA -0.328 53.610 54.000 -0.104 0.000 0.888 71 D CB 0.638 41.418 40.800 -0.033 0.000 1.431 71 D HN -0.195 nan 8.370 nan 0.000 0.509 72 E N -0.656 119.607 120.200 0.106 0.000 2.427 72 E HA -0.077 4.273 4.350 0.000 0.000 0.196 72 E C 0.698 177.433 176.600 0.225 0.000 1.028 72 E CA 0.805 57.294 56.400 0.147 0.000 0.864 72 E CB -0.185 29.594 29.700 0.133 0.000 0.813 72 E HN 0.532 nan 8.360 nan 0.000 0.514 73 H N -2.474 116.629 119.070 0.054 0.000 2.785 73 H HA 0.529 5.085 4.556 0.000 0.000 0.268 73 H C 0.338 175.712 175.328 0.075 0.000 1.153 73 H CA -0.353 55.757 56.048 0.104 0.000 1.111 73 H CB 0.468 30.285 29.762 0.090 0.000 1.633 73 H HN -0.137 nan 8.280 nan 0.000 0.576 74 M N 0.872 120.219 119.600 -0.422 0.000 2.471 74 M HA 0.552 5.032 4.480 0.000 0.000 0.284 74 M C -1.684 174.107 176.300 -0.848 0.000 1.203 74 M CA -0.440 54.554 55.300 -0.509 0.000 0.915 74 M CB 2.483 34.684 32.600 -0.665 0.000 1.734 74 M HN 0.469 nan 8.290 nan 0.000 0.485 75 G N 2.950 111.287 108.800 -0.771 0.000 2.608 75 G HA2 0.732 4.692 3.960 0.000 0.000 0.291 75 G HA3 0.732 4.692 3.960 0.000 0.000 0.291 75 G C -2.280 172.476 174.900 -0.239 0.000 1.425 75 G CA -0.820 43.654 45.100 -1.043 0.000 0.787 75 G HN 1.009 nan 8.290 nan 0.000 0.484 76 L N -1.693 119.469 121.223 -0.100 0.000 2.479 76 L HA 0.967 5.307 4.340 0.000 0.000 0.255 76 L C -0.514 176.401 176.870 0.076 0.000 1.026 76 L CA -0.976 53.873 54.840 0.015 0.000 0.842 76 L CB 2.022 44.049 42.059 -0.052 0.000 1.444 76 L HN 0.832 nan 8.230 nan 0.000 0.409 77 S N 1.532 117.279 115.700 0.078 0.000 2.503 77 S HA 0.821 5.291 4.470 0.000 0.000 0.301 77 S C -0.594 174.047 174.600 0.069 0.000 1.087 77 S CA -0.763 57.483 58.200 0.078 0.000 1.042 77 S CB 1.777 65.024 63.200 0.078 0.000 1.043 77 S HN 0.846 nan 8.310 nan 0.000 0.489 78 L N -0.469 120.793 121.223 0.066 0.000 2.333 78 L HA 1.057 5.397 4.340 0.000 0.000 0.269 78 L C -0.530 176.383 176.870 0.071 0.000 1.010 78 L CA -1.170 53.713 54.840 0.072 0.000 0.818 78 L CB 1.642 43.739 42.059 0.063 0.000 1.306 78 L HN 0.919 nan 8.230 nan 0.000 0.430 79 A N 1.261 124.128 122.820 0.079 0.000 2.599 79 A HA 0.893 5.213 4.320 0.000 0.000 0.281 79 A C 0.048 177.675 177.584 0.071 0.000 1.137 79 A CA 0.300 52.378 52.037 0.068 0.000 0.767 79 A CB 0.313 19.351 19.000 0.062 0.000 1.266 79 A HN 1.775 nan 8.150 nan 0.000 0.420 80 G N 0.519 109.358 108.800 0.064 0.000 2.240 80 G HA2 0.184 4.144 3.960 0.000 0.000 0.199 80 G HA3 0.184 4.144 3.960 0.000 0.000 0.199 80 G C -0.889 174.049 174.900 0.064 0.000 1.342 80 G CA -0.669 44.471 45.100 0.065 0.000 1.145 80 G HN 0.995 nan 8.290 nan 0.000 0.477 81 L N 1.908 123.176 121.223 0.074 0.000 2.530 81 L HA 0.373 4.713 4.340 0.000 0.000 0.273 81 L C 2.146 179.059 176.870 0.072 0.000 1.141 81 L CA 0.289 55.169 54.840 0.067 0.000 0.905 81 L CB 0.821 42.923 42.059 0.072 0.000 1.202 81 L HN 0.913 nan 8.230 nan 0.000 0.473 82 A N 6.289 129.142 122.820 0.055 0.000 1.883 82 A HA -0.096 4.224 4.320 0.000 0.000 0.217 82 A C -0.197 177.419 177.584 0.054 0.000 1.186 82 A CA 1.394 53.462 52.037 0.051 0.000 0.624 82 A CB -1.291 17.732 19.000 0.039 0.000 0.822 82 A HN 0.634 nan 8.150 nan 0.000 0.444 83 P HA -0.141 nan 4.420 nan 0.000 0.216 83 P C 0.430 177.779 177.300 0.081 0.000 1.153 83 P CA 1.589 64.721 63.100 0.053 0.000 0.858 83 P CB -0.121 31.603 31.700 0.039 0.000 0.789 84 D N -1.044 119.425 120.400 0.114 0.000 2.178 84 D HA -0.092 4.548 4.640 0.000 0.000 0.202 84 D C 1.982 178.372 176.300 0.150 0.000 0.974 84 D CA 1.363 55.487 54.000 0.206 0.000 0.841 84 D CB -0.811 40.160 40.800 0.285 0.000 0.953 84 D HN 0.064 nan 8.370 nan 0.000 0.478 85 A N 0.584 123.461 122.820 0.095 0.000 1.969 85 A HA -0.160 4.160 4.320 0.000 0.000 0.218 85 A C 2.145 179.740 177.584 0.018 0.000 1.169 85 A CA 1.394 53.457 52.037 0.043 0.000 0.635 85 A CB -0.420 18.609 19.000 0.047 0.000 0.810 85 A HN 0.133 nan 8.150 nan 0.000 0.445 86 R N -0.339 120.183 120.500 0.036 0.000 2.073 86 R HA -0.089 4.251 4.340 0.000 0.000 0.234 86 R C 1.914 178.232 176.300 0.030 0.000 1.134 86 R CA 1.808 57.924 56.100 0.026 0.000 0.952 86 R CB -0.475 29.844 30.300 0.032 0.000 0.850 86 R HN 0.253 nan 8.270 nan 0.000 0.433 87 V N 1.492 121.442 119.914 0.060 0.000 2.255 87 V HA -0.273 3.847 4.120 0.000 0.000 0.247 87 V C 2.387 178.505 176.094 0.039 0.000 1.051 87 V CA 1.899 64.247 62.300 0.080 0.000 1.018 87 V CB -0.397 31.527 31.823 0.169 0.000 0.641 87 V HN 0.361 nan 8.190 nan 0.000 0.445 88 L N 0.585 121.785 121.223 -0.038 0.000 2.093 88 L HA -0.119 4.221 4.340 0.000 0.000 0.208 88 L C 2.644 179.458 176.870 -0.092 0.000 1.085 88 L CA 1.705 56.454 54.840 -0.152 0.000 0.755 88 L CB -0.625 41.216 42.059 -0.363 0.000 0.904 88 L HN 0.554 nan 8.230 nan 0.000 0.435 89 S N -1.117 114.535 115.700 -0.079 0.000 2.436 89 S HA -0.159 4.311 4.470 0.000 0.000 0.228 89 S C 1.784 176.343 174.600 -0.068 0.000 1.014 89 S CA 0.903 59.047 58.200 -0.092 0.000 0.950 89 S CB -0.471 62.681 63.200 -0.080 0.000 0.784 89 S HN 0.449 nan 8.310 nan 0.000 0.504 90 N N 0.513 119.201 118.700 -0.019 0.000 2.216 90 N HA -0.135 4.605 4.740 0.000 0.000 0.183 90 N C 1.640 177.157 175.510 0.012 0.000 1.017 90 N CA 1.197 54.245 53.050 -0.004 0.000 0.861 90 N CB -0.333 38.168 38.487 0.023 0.000 0.986 90 N HN 0.656 nan 8.380 nan 0.000 0.428 91 Y N 0.894 121.143 120.300 -0.085 0.000 2.242 91 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 91 Y C 2.260 178.101 175.900 -0.099 0.000 1.137 91 Y CA 0.859 58.906 58.100 -0.088 0.000 1.181 91 Y CB -0.173 38.220 38.460 -0.112 0.000 0.989 91 Y HN 0.018 nan 8.280 nan 0.000 0.527 92 L N 0.935 122.021 121.223 -0.228 0.000 2.093 92 L HA -0.107 4.233 4.340 0.000 0.000 0.208 92 L C 2.349 179.070 176.870 -0.249 0.000 1.085 92 L CA 1.548 56.206 54.840 -0.303 0.000 0.755 92 L CB -0.674 41.256 42.059 -0.215 0.000 0.904 92 L HN 0.116 nan 8.230 nan 0.000 0.435 93 R N -1.004 119.391 120.500 -0.174 0.000 2.105 93 R HA -0.187 4.153 4.340 0.000 0.000 0.239 93 R C 2.203 178.437 176.300 -0.110 0.000 1.135 93 R CA 1.872 57.895 56.100 -0.128 0.000 0.967 93 R CB -0.314 29.933 30.300 -0.088 0.000 0.861 93 R HN 0.570 nan 8.270 nan 0.000 0.442 94 Q N -0.124 119.595 119.800 -0.134 0.000 2.046 94 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 94 Q C 2.184 178.118 176.000 -0.109 0.000 0.975 94 Q CA 0.913 56.656 55.803 -0.099 0.000 0.836 94 Q CB 0.018 28.700 28.738 -0.093 0.000 0.896 94 Q HN 0.266 nan 8.270 nan 0.000 0.428 95 Q N 0.183 119.822 119.800 -0.269 0.000 2.084 95 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 95 Q C 2.239 178.212 176.000 -0.045 0.000 0.978 95 Q CA 1.093 56.770 55.803 -0.210 0.000 0.844 95 Q CB -0.701 27.798 28.738 -0.397 0.000 0.898 95 Q HN 0.428 nan 8.270 nan 0.000 0.426 96 C N 0.821 120.077 119.300 -0.073 0.000 2.425 96 C HA -0.085 4.375 4.460 0.000 0.000 0.277 96 C C 2.527 177.544 174.990 0.045 0.000 1.280 96 C CA 0.579 59.598 59.018 0.003 0.000 1.744 96 C CB -1.244 26.479 27.740 -0.028 0.000 1.989 96 C HN 0.602 nan 8.230 nan 0.000 0.491 97 N N -1.020 117.698 118.700 0.029 0.000 2.171 97 N HA -0.167 4.573 4.740 0.000 0.000 0.184 97 N C 1.797 177.355 175.510 0.079 0.000 1.021 97 N CA 1.042 54.117 53.050 0.042 0.000 0.854 97 N CB -0.217 38.286 38.487 0.026 0.000 0.994 97 N HN 0.636 nan 8.380 nan 0.000 0.426 98 Y N 1.406 121.698 120.300 -0.013 0.000 2.128 98 Y HA -0.191 4.360 4.550 0.000 0.000 0.284 98 Y C 2.854 178.801 175.900 0.078 0.000 1.154 98 Y CA 1.774 59.883 58.100 0.016 0.000 1.149 98 Y CB -0.700 37.769 38.460 0.015 0.000 0.976 98 Y HN -0.023 nan 8.280 nan 0.000 0.505 99 S N -1.033 114.798 115.700 0.218 0.000 2.370 99 S HA -0.211 4.259 4.470 0.000 0.000 0.226 99 S C 2.219 176.879 174.600 0.100 0.000 1.033 99 S CA 1.806 60.124 58.200 0.197 0.000 1.011 99 S CB -0.585 62.695 63.200 0.134 0.000 0.852 99 S HN 0.588 nan 8.310 nan 0.000 0.457 100 S N 1.202 116.923 115.700 0.036 0.000 2.357 100 S HA 0.119 4.589 4.470 0.000 0.000 0.221 100 S C 1.805 176.376 174.600 -0.049 0.000 1.031 100 S CA 1.117 59.317 58.200 -0.001 0.000 0.982 100 S CB -0.413 62.786 63.200 -0.001 0.000 0.853 100 S HN 0.438 nan 8.310 nan 0.000 0.458 101 L N 0.929 122.097 121.223 -0.092 0.000 2.005 101 L HA -0.065 4.275 4.340 0.000 0.000 0.207 101 L C 2.343 179.065 176.870 -0.246 0.000 1.072 101 L CA 1.024 55.777 54.840 -0.145 0.000 0.744 101 L CB -0.676 41.300 42.059 -0.139 0.000 0.895 101 L HN 0.191 nan 8.230 nan 0.000 0.433 102 V N -1.338 118.321 119.914 -0.426 0.000 2.407 102 V HA -0.178 3.942 4.120 0.000 0.000 0.245 102 V C 1.611 177.300 176.094 -0.674 0.000 1.041 102 V CA 1.655 63.555 62.300 -0.667 0.000 1.040 102 V CB -0.326 30.810 31.823 -1.145 0.000 0.671 102 V HN 0.282 nan 8.190 nan 0.000 0.455 103 F N -0.777 119.059 119.950 -0.190 0.000 2.682 103 F HA 0.341 4.868 4.527 0.000 0.000 0.308 103 F C 1.191 176.939 175.800 -0.086 0.000 1.093 103 F CA 0.159 58.092 58.000 -0.111 0.000 1.244 103 F CB -0.442 38.509 39.000 -0.082 0.000 1.052 103 F HN 0.173 nan 8.300 nan 0.000 0.573 104 N N 1.813 120.538 118.700 0.042 0.000 2.727 104 N HA -0.266 4.474 4.740 0.000 0.000 0.249 104 N C 0.021 175.546 175.510 0.024 0.000 1.048 104 N CA 0.088 53.144 53.050 0.011 0.000 0.714 104 N CB -0.327 38.157 38.487 -0.005 0.000 0.959 104 N HN 0.396 nan 8.380 nan 0.000 0.544 105 R N 1.097 121.623 120.500 0.042 0.000 2.628 105 R HA 0.300 4.640 4.340 0.000 0.000 0.288 105 R C -1.005 175.272 176.300 -0.039 0.000 0.980 105 R CA -0.724 55.376 56.100 0.000 0.000 0.891 105 R CB 1.018 31.327 30.300 0.015 0.000 1.188 105 R HN 0.064 nan 8.270 nan 0.000 0.450 106 K N 3.326 123.654 120.400 -0.119 0.000 2.339 106 K HA 0.096 4.416 4.320 0.000 0.000 0.286 106 K C -0.199 176.338 176.600 -0.105 0.000 1.050 106 K CA -0.480 55.667 56.287 -0.233 0.000 0.956 106 K CB 0.739 32.895 32.500 -0.573 0.000 0.990 106 K HN 0.325 nan 8.250 nan 0.000 0.475 107 L N 3.283 124.534 121.223 0.047 0.000 2.462 107 L HA 0.067 4.407 4.340 0.000 0.000 0.272 107 L C -0.218 176.717 176.870 0.109 0.000 1.166 107 L CA 0.528 55.411 54.840 0.071 0.000 0.880 107 L CB 0.235 42.335 42.059 0.069 0.000 1.142 107 L HN 0.739 nan 8.230 nan 0.000 0.473 108 A N 4.831 127.647 122.820 -0.006 0.000 2.477 108 A HA 0.277 4.597 4.320 0.000 0.000 0.246 108 A C 1.299 178.809 177.584 -0.123 0.000 1.078 108 A CA -0.028 51.969 52.037 -0.066 0.000 0.770 108 A CB 0.309 19.243 19.000 -0.109 0.000 1.011 108 A HN 0.806 nan 8.150 nan 0.000 0.494 109 V N 2.332 122.129 119.914 -0.194 0.000 2.324 109 V HA -0.275 3.845 4.120 0.000 0.000 0.250 109 V C 2.469 178.392 176.094 -0.284 0.000 1.060 109 V CA 2.534 64.694 62.300 -0.234 0.000 1.042 109 V CB -0.955 30.713 31.823 -0.258 0.000 0.650 109 V HN 1.110 nan 8.190 nan 0.000 0.450 110 E N 0.286 120.267 120.200 -0.364 0.000 2.153 110 E HA -0.289 4.061 4.350 0.000 0.000 0.194 110 E C 2.347 178.656 176.600 -0.485 0.000 0.988 110 E CA 1.525 57.694 56.400 -0.386 0.000 0.811 110 E CB -0.074 29.445 29.700 -0.301 0.000 0.746 110 E HN 0.543 nan 8.360 nan 0.000 0.466 111 R N -0.038 120.311 120.500 -0.252 0.000 2.093 111 R HA 0.003 4.343 4.340 0.000 0.000 0.224 111 R C 2.205 178.440 176.300 -0.108 0.000 1.101 111 R CA 1.232 57.271 56.100 -0.103 0.000 0.979 111 R CB -0.285 29.997 30.300 -0.029 0.000 0.877 111 R HN 0.196 nan 8.270 nan 0.000 0.441 112 A N 0.012 122.747 122.820 -0.142 0.000 1.972 112 A HA -0.046 4.274 4.320 0.000 0.000 0.219 112 A C 2.247 179.755 177.584 -0.128 0.000 1.169 112 A CA 1.602 53.560 52.037 -0.132 0.000 0.635 112 A CB -1.109 17.797 19.000 -0.157 0.000 0.810 112 A HN 0.568 nan 8.150 nan 0.000 0.446 113 G N -1.280 107.408 108.800 -0.186 0.000 2.402 113 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 113 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 113 G C 1.449 176.316 174.900 -0.056 0.000 1.162 113 G CA 1.008 46.019 45.100 -0.149 0.000 0.777 113 G HN 0.641 nan 8.290 nan 0.000 0.539 114 H N 0.499 119.567 119.070 -0.004 0.000 2.387 114 H HA 0.054 4.610 4.556 0.000 0.000 0.299 114 H C 2.688 178.034 175.328 0.028 0.000 1.090 114 H CA 0.837 56.891 56.048 0.011 0.000 1.332 114 H CB -0.363 29.396 29.762 -0.005 0.000 1.386 114 H HN 0.279 nan 8.280 nan 0.000 0.516 115 L N -0.011 121.297 121.223 0.141 0.000 2.056 115 L HA -0.134 4.206 4.340 0.000 0.000 0.207 115 L C 2.626 179.596 176.870 0.166 0.000 1.078 115 L CA 0.685 55.620 54.840 0.159 0.000 0.749 115 L CB -0.433 41.694 42.059 0.113 0.000 0.901 115 L HN 0.155 nan 8.230 nan 0.000 0.433 116 L N -0.709 120.550 121.223 0.061 0.000 2.017 116 L HA -0.280 4.060 4.340 0.000 0.000 0.208 116 L C 2.970 179.869 176.870 0.048 0.000 1.073 116 L CA 1.310 56.097 54.840 -0.088 0.000 0.745 116 L CB -0.656 41.189 42.059 -0.356 0.000 0.894 116 L HN 0.511 nan 8.230 nan 0.000 0.432 117 C N 0.574 119.972 119.300 0.163 0.000 2.413 117 C HA -0.214 4.246 4.460 0.000 0.000 0.276 117 C C 2.418 177.486 174.990 0.130 0.000 1.236 117 C CA 1.416 60.561 59.018 0.211 0.000 1.735 117 C CB -0.753 27.095 27.740 0.180 0.000 2.031 117 C HN 0.530 nan 8.230 nan 0.000 0.474 118 D N 0.105 120.560 120.400 0.093 0.000 2.178 118 D HA -0.108 4.532 4.640 0.000 0.000 0.202 118 D C 2.237 178.543 176.300 0.011 0.000 0.974 118 D CA 1.074 55.105 54.000 0.052 0.000 0.841 118 D CB -0.494 40.336 40.800 0.050 0.000 0.953 118 D HN 0.664 nan 8.370 nan 0.000 0.478 119 K N 0.529 120.903 120.400 -0.043 0.000 2.103 119 K HA 0.003 4.323 4.320 0.000 0.000 0.204 119 K C 1.963 178.559 176.600 -0.007 0.000 1.052 119 K CA 0.862 57.056 56.287 -0.154 0.000 0.945 119 K CB 0.105 32.331 32.500 -0.457 0.000 0.722 119 K HN -0.010 nan 8.250 nan 0.000 0.443 120 A N 1.180 124.033 122.820 0.056 0.000 1.898 120 A HA -0.185 4.135 4.320 0.000 0.000 0.216 120 A C 2.095 179.785 177.584 0.177 0.000 1.181 120 A CA 1.206 53.368 52.037 0.210 0.000 0.620 120 A CB -0.542 18.651 19.000 0.322 0.000 0.819 120 A HN 0.367 nan 8.150 nan 0.000 0.442 121 Q N 0.365 120.227 119.800 0.103 0.000 2.124 121 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 121 Q C 1.736 177.760 176.000 0.041 0.000 0.977 121 Q CA 1.880 57.718 55.803 0.060 0.000 0.850 121 Q CB -0.204 28.561 28.738 0.044 0.000 0.901 121 Q HN 0.726 nan 8.270 nan 0.000 0.429 122 K N 0.181 120.606 120.400 0.042 0.000 2.280 122 K HA -0.047 4.273 4.320 0.000 0.000 0.202 122 K C 1.182 177.791 176.600 0.015 0.000 1.047 122 K CA 0.876 57.175 56.287 0.020 0.000 0.942 122 K CB 0.040 32.545 32.500 0.008 0.000 0.739 122 K HN 0.197 nan 8.250 nan 0.000 0.457 123 N N 0.790 119.516 118.700 0.043 0.000 2.346 123 N HA -0.012 4.728 4.740 0.000 0.000 0.225 123 N C 0.332 175.830 175.510 -0.019 0.000 1.144 123 N CA 0.704 53.753 53.050 -0.003 0.000 0.837 123 N CB 0.924 39.403 38.487 -0.013 0.000 1.069 123 N HN 0.272 nan 8.380 nan 0.000 0.487 124 T N -4.404 110.138 114.554 -0.020 0.000 3.253 124 T HA 0.132 4.482 4.350 0.000 0.000 0.299 124 T C 0.904 175.553 174.700 -0.085 0.000 0.927 124 T CA -0.280 61.788 62.100 -0.055 0.000 0.926 124 T CB 0.409 69.250 68.868 -0.046 0.000 1.183 124 T HN 0.004 nan 8.240 nan 0.000 0.557 125 Q N 0.359 120.126 119.800 -0.055 0.000 2.157 125 Q HA 0.435 4.775 4.340 0.000 0.000 0.235 125 Q C -0.552 175.432 176.000 -0.026 0.000 0.803 125 Q CA -0.099 55.669 55.803 -0.058 0.000 0.967 125 Q CB 1.121 29.840 28.738 -0.032 0.000 1.150 125 Q HN 0.377 nan 8.270 nan 0.000 0.482 126 S N 0.229 115.922 115.700 -0.011 0.000 2.503 126 S HA 0.310 4.780 4.470 0.000 0.000 0.301 126 S C -1.255 173.380 174.600 0.058 0.000 1.087 126 S CA -0.578 57.637 58.200 0.025 0.000 1.042 126 S CB 0.929 64.135 63.200 0.011 0.000 1.043 126 S HN 0.283 nan 8.310 nan 0.000 0.489 127 Y N 2.003 122.274 120.300 -0.048 0.000 2.480 127 Y HA 0.406 4.956 4.550 0.000 0.000 0.338 127 Y C 1.372 177.245 175.900 -0.045 0.000 1.220 127 Y CA 1.373 59.446 58.100 -0.046 0.000 1.430 127 Y CB 0.107 38.545 38.460 -0.036 0.000 1.311 127 Y HN 0.940 nan 8.280 nan 0.000 0.575 128 G N 2.542 110.952 108.800 -0.651 0.000 2.320 128 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 128 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 128 G C 0.538 175.275 174.900 -0.271 0.000 1.033 128 G CA 0.162 44.941 45.100 -0.536 0.000 0.620 128 G HN 1.288 nan 8.290 nan 0.000 0.517 129 G N -0.081 108.608 108.800 -0.185 0.000 2.502 129 G HA2 0.727 4.687 3.960 0.000 0.000 0.305 129 G HA3 0.727 4.687 3.960 0.000 0.000 0.305 129 G C -0.018 174.794 174.900 -0.147 0.000 1.190 129 G CA 0.051 45.059 45.100 -0.154 0.000 0.933 129 G HN 1.131 nan 8.290 nan 0.000 0.503 130 R N 0.157 120.557 120.500 -0.166 0.000 2.744 130 R HA 0.620 4.960 4.340 0.000 0.000 0.279 130 R C -3.037 173.156 176.300 -0.178 0.000 0.977 130 R CA -1.613 54.402 56.100 -0.142 0.000 0.906 130 R CB 1.610 31.834 30.300 -0.126 0.000 1.197 130 R HN 0.241 nan 8.270 nan 0.000 0.463 131 P HA 0.047 nan 4.420 nan 0.000 0.273 131 P C -1.162 176.090 177.300 -0.080 0.000 1.250 131 P CA -0.206 62.862 63.100 -0.053 0.000 0.793 131 P CB 0.229 31.931 31.700 0.004 0.000 1.011 132 Y N -0.651 119.674 120.300 0.042 0.000 2.309 132 Y HA 0.419 4.969 4.550 0.000 0.000 0.327 132 Y C 1.686 177.624 175.900 0.063 0.000 1.172 132 Y CA 0.376 58.517 58.100 0.069 0.000 1.280 132 Y CB 0.344 38.888 38.460 0.140 0.000 1.234 132 Y HN 0.369 nan 8.280 nan 0.000 0.512 133 G N 2.114 111.029 108.800 0.192 0.000 4.464 133 G HA2 0.443 4.403 3.960 0.000 0.000 0.297 133 G HA3 0.443 4.403 3.960 0.000 0.000 0.297 133 G C -1.373 173.611 174.900 0.139 0.000 1.342 133 G CA -0.171 45.007 45.100 0.131 0.000 1.335 133 G HN 0.496 nan 8.290 nan 0.000 0.609 134 V N -0.193 119.829 119.914 0.180 0.000 3.077 134 V HA 0.845 4.965 4.120 0.000 0.000 0.299 134 V C -0.128 176.081 176.094 0.190 0.000 1.276 134 V CA -0.217 62.183 62.300 0.166 0.000 0.993 134 V CB 2.149 34.076 31.823 0.174 0.000 1.076 134 V HN 0.503 nan 8.190 nan 0.000 0.434 135 G N 4.643 113.529 108.800 0.144 0.000 2.417 135 G HA2 0.767 4.727 3.960 0.000 0.000 0.334 135 G HA3 0.767 4.727 3.960 0.000 0.000 0.334 135 G C -1.529 173.498 174.900 0.212 0.000 1.150 135 G CA -0.678 44.508 45.100 0.143 0.000 0.923 135 G HN 0.830 nan 8.290 nan 0.000 0.485 136 L N 0.540 121.942 121.223 0.299 0.000 2.422 136 L HA 0.523 4.863 4.340 0.000 0.000 0.264 136 L C -0.698 176.270 176.870 0.164 0.000 0.984 136 L CA -0.724 54.242 54.840 0.210 0.000 0.819 136 L CB 2.520 44.678 42.059 0.166 0.000 1.330 136 L HN 0.226 nan 8.230 nan 0.000 0.410 137 L N 3.821 125.105 121.223 0.103 0.000 2.319 137 L HA 0.564 4.904 4.340 0.000 0.000 0.281 137 L C -1.018 175.893 176.870 0.068 0.000 1.005 137 L CA -0.460 54.432 54.840 0.087 0.000 0.828 137 L CB 1.906 44.014 42.059 0.082 0.000 1.227 137 L HN 0.429 nan 8.230 nan 0.000 0.415 138 I N 4.866 125.467 120.570 0.051 0.000 2.354 138 I HA 0.435 4.605 4.170 0.000 0.000 0.292 138 I C 0.031 176.181 176.117 0.055 0.000 0.989 138 I CA -0.245 61.068 61.300 0.021 0.000 1.188 138 I CB 1.652 39.627 38.000 -0.041 0.000 1.342 138 I HN 0.416 nan 8.210 nan 0.000 0.457 139 I N 2.455 123.082 120.570 0.095 0.000 2.603 139 I HA 1.073 5.243 4.170 0.000 0.000 0.300 139 I C -0.012 176.191 176.117 0.144 0.000 1.017 139 I CA -0.434 60.953 61.300 0.144 0.000 1.098 139 I CB 2.176 40.289 38.000 0.188 0.000 1.279 139 I HN 0.625 nan 8.210 nan 0.000 0.437 140 G N 2.905 111.810 108.800 0.175 0.000 2.579 140 G HA2 0.429 4.389 3.960 0.000 0.000 0.292 140 G HA3 0.429 4.389 3.960 0.000 0.000 0.292 140 G C -2.633 172.445 174.900 0.296 0.000 1.484 140 G CA -0.582 44.622 45.100 0.174 0.000 0.813 140 G HN 0.657 nan 8.290 nan 0.000 0.515 141 Y N 2.260 122.665 120.300 0.174 0.000 2.345 141 Y HA 0.514 5.064 4.550 0.000 0.000 0.331 141 Y C -0.278 175.755 175.900 0.222 0.000 0.959 141 Y CA -0.768 57.431 58.100 0.165 0.000 1.204 141 Y CB 1.172 39.677 38.460 0.075 0.000 1.135 141 Y HN 0.836 nan 8.280 nan 0.000 0.477 142 D N 2.144 122.505 120.400 -0.065 0.000 2.658 142 D HA 0.246 4.886 4.640 0.000 0.000 0.243 142 D C 0.268 176.444 176.300 -0.205 0.000 1.159 142 D CA -0.563 53.410 54.000 -0.045 0.000 1.084 142 D CB 0.620 41.440 40.800 0.033 0.000 1.227 142 D HN 0.301 nan 8.370 nan 0.000 0.636 143 K N -0.950 119.381 120.400 -0.114 0.000 2.574 143 K HA 0.034 4.354 4.320 0.000 0.000 0.193 143 K C 0.565 177.111 176.600 -0.089 0.000 1.035 143 K CA 0.760 56.985 56.287 -0.104 0.000 0.982 143 K CB -0.155 32.305 32.500 -0.067 0.000 0.795 143 K HN 0.447 nan 8.250 nan 0.000 0.491 144 S N -1.330 114.335 115.700 -0.059 0.000 2.855 144 S HA 0.349 4.819 4.470 0.000 0.000 0.249 144 S C 0.535 175.075 174.600 -0.101 0.000 1.033 144 S CA -0.144 58.055 58.200 -0.001 0.000 1.038 144 S CB 0.836 64.105 63.200 0.114 0.000 0.960 144 S HN 0.381 nan 8.310 nan 0.000 0.548 145 G N 1.369 109.947 108.800 -0.371 0.000 2.482 145 G HA2 0.283 4.243 3.960 0.000 0.000 0.214 145 G HA3 0.283 4.243 3.960 0.000 0.000 0.214 145 G C -0.047 174.502 174.900 -0.585 0.000 1.271 145 G CA -0.385 44.372 45.100 -0.573 0.000 0.944 145 G HN 1.432 nan 8.290 nan 0.000 0.568 146 A N 0.192 122.891 122.820 -0.202 0.000 2.322 146 A HA 0.773 5.093 4.320 0.000 0.000 0.269 146 A C 0.019 177.362 177.584 -0.401 0.000 1.094 146 A CA 0.113 52.154 52.037 0.006 0.000 0.807 146 A CB 0.469 19.574 19.000 0.174 0.000 1.047 146 A HN 1.121 nan 8.150 nan 0.000 0.487 147 H N 0.197 119.317 119.070 0.083 0.000 2.996 147 H HA 0.539 5.095 4.556 0.000 0.000 0.368 147 H C -1.813 173.540 175.328 0.041 0.000 1.185 147 H CA -0.555 55.511 56.048 0.030 0.000 1.160 147 H CB 1.768 31.523 29.762 -0.012 0.000 1.820 147 H HN 0.578 nan 8.280 nan 0.000 0.547 148 L N 2.916 124.222 121.223 0.138 0.000 2.438 148 L HA 0.455 4.795 4.340 0.000 0.000 0.270 148 L C -1.949 174.956 176.870 0.058 0.000 0.972 148 L CA -0.531 54.365 54.840 0.093 0.000 0.831 148 L CB 1.411 43.521 42.059 0.084 0.000 1.273 148 L HN 0.336 nan 8.230 nan 0.000 0.405 149 L N 3.757 125.009 121.223 0.050 0.000 2.354 149 L HA 0.624 4.964 4.340 0.000 0.000 0.269 149 L C -0.445 176.460 176.870 0.059 0.000 1.005 149 L CA -0.235 54.625 54.840 0.033 0.000 0.819 149 L CB 1.962 44.025 42.059 0.006 0.000 1.311 149 L HN 0.689 nan 8.230 nan 0.000 0.423 150 E N 1.969 122.207 120.200 0.063 0.000 2.165 150 E HA 0.323 4.673 4.350 0.000 0.000 0.266 150 E C -1.847 174.824 176.600 0.117 0.000 0.889 150 E CA -0.582 55.867 56.400 0.082 0.000 0.756 150 E CB 1.332 31.061 29.700 0.047 0.000 1.131 150 E HN 0.395 nan 8.360 nan 0.000 0.411 151 F N 4.327 124.272 119.950 -0.008 0.000 2.427 151 F HA 0.386 4.913 4.527 0.000 0.000 0.346 151 F C -0.875 174.923 175.800 -0.002 0.000 1.120 151 F CA -0.511 57.481 58.000 -0.014 0.000 1.033 151 F CB 1.215 40.197 39.000 -0.031 0.000 1.126 151 F HN 0.305 nan 8.300 nan 0.000 0.462 152 Q N 7.279 126.563 119.800 -0.860 0.000 2.312 152 Q HA 0.316 4.657 4.340 0.000 0.000 0.263 152 Q C -2.078 173.309 176.000 -1.022 0.000 0.995 152 Q CA -2.278 53.093 55.803 -0.720 0.000 0.853 152 Q CB 1.820 30.368 28.738 -0.317 0.000 1.300 152 Q HN 0.430 nan 8.270 nan 0.000 0.448 153 P HA -0.204 nan 4.420 nan 0.000 0.219 153 P C 1.060 178.273 177.300 -0.145 0.000 1.144 153 P CA 1.587 64.527 63.100 -0.267 0.000 0.806 153 P CB 0.323 32.001 31.700 -0.038 0.000 0.771 154 S N -2.334 113.257 115.700 -0.182 0.000 2.453 154 S HA 0.093 4.563 4.470 0.000 0.000 0.231 154 S C 1.749 176.304 174.600 -0.075 0.000 1.005 154 S CA 0.944 59.087 58.200 -0.096 0.000 0.949 154 S CB -1.078 62.068 63.200 -0.090 0.000 0.774 154 S HN 0.295 nan 8.310 nan 0.000 0.510 155 G N 0.973 109.684 108.800 -0.149 0.000 2.192 155 G HA2 -0.176 3.785 3.960 0.000 0.000 0.193 155 G HA3 -0.176 3.785 3.960 0.000 0.000 0.193 155 G C -0.342 174.548 174.900 -0.016 0.000 0.999 155 G CA -0.335 44.754 45.100 -0.019 0.000 0.659 155 G HN 0.465 nan 8.290 nan 0.000 0.503 156 N N 0.767 119.404 118.700 -0.104 0.000 2.411 156 N HA 0.441 5.181 4.740 0.000 0.000 0.259 156 N C -0.336 175.155 175.510 -0.032 0.000 1.103 156 N CA 0.207 53.228 53.050 -0.048 0.000 0.954 156 N CB 2.087 40.540 38.487 -0.057 0.000 1.085 156 N HN 0.110 nan 8.380 nan 0.000 0.485 157 V N 2.354 122.299 119.914 0.052 0.000 2.448 157 V HA 0.426 4.547 4.120 0.000 0.000 0.295 157 V C 0.160 176.278 176.094 0.039 0.000 1.025 157 V CA -0.441 61.908 62.300 0.082 0.000 0.859 157 V CB 1.904 33.806 31.823 0.132 0.000 0.988 157 V HN 0.565 nan 8.190 nan 0.000 0.431 158 T N 3.741 118.310 114.554 0.025 0.000 2.893 158 T HA 0.403 4.753 4.350 0.000 0.000 0.293 158 T C -0.647 174.050 174.700 -0.006 0.000 1.027 158 T CA -0.528 61.576 62.100 0.006 0.000 0.988 158 T CB 2.044 70.914 68.868 0.003 0.000 1.043 158 T HN 0.770 nan 8.240 nan 0.000 0.461 159 E N 2.804 122.989 120.200 -0.026 0.000 2.227 159 E HA 0.604 4.954 4.350 0.000 0.000 0.282 159 E C -1.043 175.503 176.600 -0.090 0.000 1.015 159 E CA -0.460 55.914 56.400 -0.042 0.000 0.823 159 E CB 0.508 30.184 29.700 -0.041 0.000 1.081 159 E HN 0.442 nan 8.360 nan 0.000 0.396 160 L N 2.917 124.085 121.223 -0.093 0.000 2.322 160 L HA 0.336 4.676 4.340 0.000 0.000 0.252 160 L C -0.163 176.612 176.870 -0.158 0.000 1.055 160 L CA -0.966 53.791 54.840 -0.138 0.000 0.849 160 L CB 0.678 42.728 42.059 -0.015 0.000 1.446 160 L HN 0.592 nan 8.230 nan 0.000 0.416 161 Y N -0.043 120.282 120.300 0.040 0.000 2.397 161 Y HA 0.400 4.950 4.550 0.000 0.000 0.292 161 Y C 1.180 177.108 175.900 0.046 0.000 1.115 161 Y CA 0.448 58.570 58.100 0.037 0.000 1.208 161 Y CB 0.431 38.906 38.460 0.026 0.000 1.046 161 Y HN 0.599 nan 8.280 nan 0.000 0.552 162 G N -1.922 106.992 108.800 0.191 0.000 2.576 162 G HA2 0.489 4.449 3.960 0.000 0.000 0.290 162 G HA3 0.489 4.449 3.960 0.000 0.000 0.290 162 G C -1.304 173.662 174.900 0.110 0.000 1.442 162 G CA -0.063 45.121 45.100 0.140 0.000 0.792 162 G HN -0.067 nan 8.290 nan 0.000 0.491 163 T N -1.962 112.650 114.554 0.098 0.000 2.669 163 T HA 0.752 5.102 4.350 0.000 0.000 0.305 163 T C -1.698 173.047 174.700 0.076 0.000 1.838 163 T CA 0.748 62.898 62.100 0.083 0.000 0.978 163 T CB 0.863 69.772 68.868 0.067 0.000 1.851 163 T HN 2.417 nan 8.240 nan 0.000 0.503 164 A N 1.334 124.194 122.820 0.067 0.000 2.594 164 A HA 0.897 5.217 4.320 0.000 0.000 0.295 164 A C -1.209 176.406 177.584 0.051 0.000 1.071 164 A CA -0.650 51.422 52.037 0.059 0.000 0.685 164 A CB 1.100 20.135 19.000 0.058 0.000 1.285 164 A HN 1.435 nan 8.150 nan 0.000 0.405 165 I N -1.469 119.130 120.570 0.049 0.000 2.994 165 I HA 0.961 5.131 4.170 0.000 0.000 0.306 165 I C 0.265 176.407 176.117 0.043 0.000 1.195 165 I CA -0.340 60.987 61.300 0.044 0.000 1.001 165 I CB 2.104 40.132 38.000 0.046 0.000 1.244 165 I HN 2.030 nan 8.210 nan 0.000 0.437 166 G N 2.272 111.096 108.800 0.039 0.000 2.396 166 G HA2 0.337 4.297 3.960 0.000 0.000 0.254 166 G HA3 0.337 4.297 3.960 0.000 0.000 0.254 166 G C -0.622 174.299 174.900 0.034 0.000 1.248 166 G CA -0.354 44.768 45.100 0.038 0.000 1.033 166 G HN 1.539 nan 8.290 nan 0.000 0.502 167 A N -0.182 122.657 122.820 0.032 0.000 2.454 167 A HA 0.658 4.978 4.320 0.000 0.000 0.260 167 A C 1.456 179.057 177.584 0.028 0.000 1.106 167 A CA 1.400 53.454 52.037 0.028 0.000 0.780 167 A CB -0.355 18.660 19.000 0.026 0.000 1.044 167 A HN 1.922 nan 8.150 nan 0.000 0.498 168 R N 0.934 121.450 120.500 0.027 0.000 4.016 168 R HA -0.256 4.084 4.340 0.000 0.000 0.385 168 R C 1.619 177.937 176.300 0.030 0.000 1.158 168 R CA 1.176 57.292 56.100 0.027 0.000 1.117 168 R CB -2.635 27.679 30.300 0.023 0.000 1.635 168 R HN 1.126 nan 8.270 nan 0.000 0.560 169 S N 0.418 116.138 115.700 0.033 0.000 2.407 169 S HA -0.350 4.120 4.470 0.000 0.000 0.235 169 S C 1.744 176.370 174.600 0.043 0.000 1.036 169 S CA 1.628 59.850 58.200 0.037 0.000 1.013 169 S CB -0.173 63.050 63.200 0.039 0.000 0.820 169 S HN 0.448 nan 8.310 nan 0.000 0.476 170 Q N 2.254 122.078 119.800 0.041 0.000 2.308 170 Q HA 0.011 4.351 4.340 0.000 0.000 0.209 170 Q C 1.907 177.940 176.000 0.053 0.000 0.985 170 Q CA 1.737 57.567 55.803 0.045 0.000 0.881 170 Q CB -1.295 27.466 28.738 0.039 0.000 0.917 170 Q HN 0.658 nan 8.270 nan 0.000 0.443 171 G N -0.167 108.662 108.800 0.049 0.000 2.484 171 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 171 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 171 G C 1.454 176.403 174.900 0.083 0.000 1.219 171 G CA 1.102 46.235 45.100 0.055 0.000 0.791 171 G HN 0.535 nan 8.290 nan 0.000 0.550 172 A N 0.460 123.320 122.820 0.067 0.000 1.978 172 A HA -0.046 4.274 4.320 0.000 0.000 0.220 172 A C 2.220 179.899 177.584 0.159 0.000 1.170 172 A CA 2.221 54.316 52.037 0.096 0.000 0.636 172 A CB -0.424 18.602 19.000 0.044 0.000 0.810 172 A HN 0.427 nan 8.150 nan 0.000 0.448 173 K N -0.891 119.575 120.400 0.110 0.000 2.147 173 K HA -0.115 4.205 4.320 0.000 0.000 0.205 173 K C 1.865 178.526 176.600 0.100 0.000 1.049 173 K CA 1.758 58.105 56.287 0.101 0.000 0.936 173 K CB -0.186 32.358 32.500 0.072 0.000 0.722 173 K HN 0.496 nan 8.250 nan 0.000 0.446 174 T N -0.236 114.380 114.554 0.103 0.000 2.809 174 T HA -0.141 4.209 4.350 0.000 0.000 0.260 174 T C 1.365 176.118 174.700 0.089 0.000 1.039 174 T CA 1.154 63.303 62.100 0.082 0.000 1.141 174 T CB -0.466 68.447 68.868 0.076 0.000 0.869 174 T HN 0.343 nan 8.240 nan 0.000 0.437 175 Y N 2.131 122.444 120.300 0.022 0.000 2.081 175 Y HA -0.194 4.356 4.550 0.000 0.000 0.280 175 Y C 2.004 177.916 175.900 0.021 0.000 1.163 175 Y CA 1.337 59.448 58.100 0.019 0.000 1.135 175 Y CB -0.615 37.856 38.460 0.020 0.000 0.970 175 Y HN 0.097 nan 8.280 nan 0.000 0.498 176 L N 0.199 121.493 121.223 0.118 0.000 1.994 176 L HA -0.246 4.094 4.340 0.000 0.000 0.208 176 L C 2.559 179.399 176.870 -0.049 0.000 1.071 176 L CA 2.017 56.874 54.840 0.030 0.000 0.745 176 L CB -0.735 41.410 42.059 0.144 0.000 0.892 176 L HN 0.304 nan 8.230 nan 0.000 0.431 177 E N -0.405 119.796 120.200 0.001 0.000 2.333 177 E HA -0.249 4.101 4.350 0.000 0.000 0.200 177 E C 2.299 178.867 176.600 -0.053 0.000 1.010 177 E CA 0.767 57.165 56.400 -0.003 0.000 0.841 177 E CB 0.192 29.905 29.700 0.022 0.000 0.757 177 E HN 0.188 nan 8.360 nan 0.000 0.508 178 R N -0.527 119.904 120.500 -0.116 0.000 2.062 178 R HA 0.041 4.381 4.340 0.000 0.000 0.218 178 R C 1.911 178.087 176.300 -0.207 0.000 1.161 178 R CA 1.471 57.481 56.100 -0.150 0.000 0.994 178 R CB -0.613 29.587 30.300 -0.167 0.000 0.888 178 R HN 0.087 nan 8.270 nan 0.000 0.442 179 T N 2.706 117.048 114.554 -0.354 0.000 3.098 179 T HA -0.070 4.280 4.350 0.000 0.000 0.266 179 T C 1.089 175.680 174.700 -0.181 0.000 1.145 179 T CA -0.038 61.862 62.100 -0.334 0.000 1.092 179 T CB -0.405 68.125 68.868 -0.563 0.000 0.908 179 T HN -0.007 nan 8.240 nan 0.000 0.526 184 G N 1.430 110.278 108.800 0.080 0.000 2.228 184 G HA2 -0.329 3.631 3.960 0.000 0.000 0.270 184 G HA3 -0.329 3.631 3.960 0.000 0.000 0.270 184 G C 0.300 175.181 174.900 -0.032 0.000 0.976 184 G CA 0.811 45.941 45.100 0.051 0.000 0.636 184 G HN 0.643 nan 8.290 nan 0.000 0.542 185 N N 0.432 119.074 118.700 -0.096 0.000 2.664 185 N HA 0.411 5.151 4.740 0.000 0.000 0.257 185 N C -0.862 174.523 175.510 -0.209 0.000 1.108 185 N CA -1.492 51.484 53.050 -0.122 0.000 0.822 185 N CB 1.585 40.036 38.487 -0.059 0.000 1.199 185 N HN 0.038 nan 8.380 nan 0.000 0.529 186 P HA -0.163 nan 4.420 nan 0.000 0.214 186 P C 0.372 177.610 177.300 -0.102 0.000 1.163 186 P CA 1.283 64.173 63.100 -0.351 0.000 0.883 186 P CB 0.339 31.832 31.700 -0.346 0.000 0.788 187 D N -0.163 120.225 120.400 -0.019 0.000 2.190 187 D HA -0.176 4.464 4.640 0.000 0.000 0.200 187 D C 1.910 178.277 176.300 0.112 0.000 0.992 187 D CA 1.054 55.124 54.000 0.116 0.000 0.854 187 D CB -0.173 40.657 40.800 0.050 0.000 0.936 187 D HN 0.269 nan 8.370 nan 0.000 0.462 188 E N 0.615 120.829 120.200 0.024 0.000 2.072 188 E HA -0.023 4.327 4.350 0.000 0.000 0.190 188 E C 2.426 179.046 176.600 0.032 0.000 0.982 188 E CA -0.041 56.376 56.400 0.027 0.000 0.803 188 E CB -0.331 29.369 29.700 0.001 0.000 0.755 188 E HN 0.331 nan 8.360 nan 0.000 0.453 189 L N 0.673 121.895 121.223 -0.001 0.000 2.046 189 L HA -0.150 4.190 4.340 0.000 0.000 0.208 189 L C 2.381 179.258 176.870 0.011 0.000 1.077 189 L CA 0.922 55.766 54.840 0.007 0.000 0.747 189 L CB -0.205 41.844 42.059 -0.017 0.000 0.896 189 L HN 0.123 nan 8.230 nan 0.000 0.432 190 I N -0.450 120.113 120.570 -0.013 0.000 2.226 190 I HA -0.337 3.833 4.170 0.000 0.000 0.245 190 I C 2.495 178.594 176.117 -0.031 0.000 1.100 190 I CA 1.289 62.533 61.300 -0.094 0.000 1.374 190 I CB -0.289 37.536 38.000 -0.293 0.000 1.057 190 I HN 0.222 nan 8.210 nan 0.000 0.413 191 K N 0.887 121.349 120.400 0.103 0.000 2.057 191 K HA -0.145 4.175 4.320 0.000 0.000 0.207 191 K C 2.252 178.895 176.600 0.072 0.000 1.049 191 K CA 1.528 57.896 56.287 0.135 0.000 0.931 191 K CB -0.229 32.354 32.500 0.139 0.000 0.714 191 K HN 0.303 nan 8.250 nan 0.000 0.440 192 A N 0.895 123.762 122.820 0.079 0.000 1.972 192 A HA -0.079 4.241 4.320 0.000 0.000 0.219 192 A C 2.298 179.940 177.584 0.097 0.000 1.169 192 A CA 1.841 53.953 52.037 0.124 0.000 0.635 192 A CB -0.880 18.202 19.000 0.136 0.000 0.810 192 A HN 0.447 nan 8.150 nan 0.000 0.446 193 G N -0.671 108.155 108.800 0.044 0.000 2.394 193 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 193 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 193 G C 1.423 176.300 174.900 -0.038 0.000 1.165 193 G CA 1.145 46.253 45.100 0.014 0.000 0.784 193 G HN 0.313 nan 8.290 nan 0.000 0.535 194 V N 0.566 120.451 119.914 -0.048 0.000 2.667 194 V HA -0.092 4.028 4.120 0.000 0.000 0.252 194 V C 2.473 178.504 176.094 -0.106 0.000 1.065 194 V CA 1.997 64.261 62.300 -0.060 0.000 1.083 194 V CB -0.084 31.727 31.823 -0.019 0.000 0.692 194 V HN 0.546 nan 8.190 nan 0.000 0.468 195 E N 0.546 120.660 120.200 -0.143 0.000 2.046 195 E HA -0.164 4.186 4.350 0.000 0.000 0.190 195 E C 2.279 178.520 176.600 -0.598 0.000 0.982 195 E CA 1.226 57.453 56.400 -0.288 0.000 0.800 195 E CB -0.242 29.328 29.700 -0.217 0.000 0.756 195 E HN 0.542 nan 8.360 nan 0.000 0.449 196 A N 1.312 123.739 122.820 -0.655 0.000 1.877 196 A HA -0.183 4.137 4.320 0.000 0.000 0.216 196 A C 2.265 179.690 177.584 -0.264 0.000 1.186 196 A CA 1.349 53.011 52.037 -0.625 0.000 0.620 196 A CB -0.729 18.230 19.000 -0.069 0.000 0.822 196 A HN 0.490 nan 8.150 nan 0.000 0.443 197 I N 0.732 121.211 120.570 -0.152 0.000 2.361 197 I HA -0.233 3.937 4.170 0.000 0.000 0.251 197 I C 2.338 178.406 176.117 -0.081 0.000 1.133 197 I CA 1.749 63.002 61.300 -0.079 0.000 1.413 197 I CB -0.014 37.958 38.000 -0.048 0.000 1.073 197 I HN 0.462 nan 8.210 nan 0.000 0.424 198 S N -0.640 114.989 115.700 -0.118 0.000 2.561 198 S HA -0.150 4.320 4.470 0.000 0.000 0.225 198 S C 1.718 176.268 174.600 -0.084 0.000 0.977 198 S CA 0.356 58.504 58.200 -0.087 0.000 0.926 198 S CB -0.085 63.062 63.200 -0.088 0.000 0.769 198 S HN 0.441 nan 8.310 nan 0.000 0.533 199 Q N 1.580 121.309 119.800 -0.118 0.000 2.436 199 Q HA 0.220 4.560 4.340 0.000 0.000 0.209 199 Q C 1.266 177.255 176.000 -0.019 0.000 0.965 199 Q CA 0.801 56.562 55.803 -0.069 0.000 0.910 199 Q CB -0.233 28.461 28.738 -0.073 0.000 0.980 199 Q HN 0.557 nan 8.270 nan 0.000 0.491 200 S N -0.842 114.846 115.700 -0.019 0.000 2.578 200 S HA 0.284 4.754 4.470 0.000 0.000 0.231 200 S C 0.240 174.842 174.600 0.004 0.000 0.994 200 S CA -0.301 57.900 58.200 0.002 0.000 0.956 200 S CB 0.373 63.579 63.200 0.010 0.000 0.870 200 S HN 0.214 nan 8.310 nan 0.000 0.494 201 L N 0.979 122.200 121.223 -0.005 0.000 2.505 201 L HA 0.436 4.776 4.340 0.000 0.000 0.226 201 L C 1.522 178.397 176.870 0.007 0.000 1.211 201 L CA 0.013 54.854 54.840 0.002 0.000 0.828 201 L CB 0.275 42.330 42.059 -0.005 0.000 1.331 201 L HN 0.203 nan 8.230 nan 0.000 0.513 202 R N -1.186 119.320 120.500 0.010 0.000 2.185 202 R HA -0.127 4.213 4.340 0.000 0.000 0.029 202 R C 1.042 177.351 176.300 0.014 0.000 0.821 202 R CA 0.657 56.764 56.100 0.012 0.000 3.402 202 R CB -0.953 29.355 30.300 0.014 0.000 0.828 202 R HN 0.713 nan 8.270 nan 0.000 0.566 203 D N 0.737 121.148 120.400 0.019 0.000 2.127 203 D HA -0.136 4.505 4.640 0.000 0.000 0.206 203 D C 0.479 176.793 176.300 0.024 0.000 0.989 203 D CA 2.166 56.179 54.000 0.022 0.000 0.877 203 D CB 0.127 40.944 40.800 0.029 0.000 1.042 203 D HN 0.497 nan 8.370 nan 0.000 0.455 211 S N 3.637 119.327 115.700 -0.017 0.000 2.614 211 S HA 0.871 5.341 4.470 0.000 0.000 0.275 211 S C -1.428 173.158 174.600 -0.024 0.000 1.161 211 S CA -0.417 57.780 58.200 -0.005 0.000 0.969 211 S CB 0.738 63.947 63.200 0.015 0.000 1.059 211 S HN 0.558 nan 8.310 nan 0.000 0.482 212 I N 3.155 123.708 120.570 -0.028 0.000 2.647 212 I HA 0.775 4.945 4.170 0.000 0.000 0.295 212 I C -0.253 175.800 176.117 -0.106 0.000 1.078 212 I CA -0.903 60.358 61.300 -0.065 0.000 1.048 212 I CB 2.180 40.108 38.000 -0.121 0.000 1.239 212 I HN 0.731 nan 8.210 nan 0.000 0.421 213 A N 5.986 128.701 122.820 -0.175 0.000 2.414 213 A HA 0.915 5.235 4.320 0.000 0.000 0.306 213 A C -1.423 175.946 177.584 -0.359 0.000 1.054 213 A CA -0.480 51.319 52.037 -0.398 0.000 0.724 213 A CB 1.937 20.662 19.000 -0.458 0.000 1.267 213 A HN 0.693 nan 8.150 nan 0.000 0.418 214 I N 1.205 121.490 120.570 -0.475 0.000 2.894 214 I HA 0.805 4.975 4.170 0.000 0.000 0.302 214 I C -1.599 174.373 176.117 -0.242 0.000 1.188 214 I CA -0.772 60.393 61.300 -0.226 0.000 1.014 214 I CB 2.188 40.181 38.000 -0.013 0.000 1.242 214 I HN 0.781 nan 8.210 nan 0.000 0.430 215 V N 5.811 125.702 119.914 -0.038 0.000 3.048 215 V HA 1.029 5.149 4.120 0.000 0.000 0.303 215 V C -0.639 175.422 176.094 -0.055 0.000 1.214 215 V CA 0.582 62.898 62.300 0.026 0.000 0.984 215 V CB 1.729 33.677 31.823 0.208 0.000 1.054 215 V HN 1.185 nan 8.190 nan 0.000 0.430 216 G N 3.345 111.988 108.800 -0.262 0.000 2.349 216 G HA2 0.291 4.251 3.960 0.000 0.000 0.294 216 G HA3 0.291 4.251 3.960 0.000 0.000 0.294 216 G C -0.048 174.154 174.900 -1.163 0.000 1.380 216 G CA 0.096 44.681 45.100 -0.858 0.000 0.811 216 G HN 1.000 nan 8.290 nan 0.000 0.519 217 K N -1.030 118.297 120.400 -1.789 0.000 2.054 217 K HA -0.260 4.060 4.320 0.000 0.000 0.227 217 K C 0.312 176.662 176.600 -0.417 0.000 1.019 217 K CA 2.676 58.326 56.287 -1.061 0.000 0.978 217 K CB -0.091 32.100 32.500 -0.514 0.000 0.782 217 K HN 0.358 nan 8.250 nan 0.000 0.454 218 D N -0.359 119.865 120.400 -0.294 0.000 2.957 218 D HA 0.190 4.830 4.640 0.000 0.000 0.352 218 D C -1.301 174.956 176.300 -0.071 0.000 1.352 218 D CA 0.075 54.008 54.000 -0.111 0.000 0.831 218 D CB 1.356 42.130 40.800 -0.044 0.000 1.147 218 D HN 0.079 nan 8.370 nan 0.000 0.467 219 T N 1.772 116.260 114.554 -0.111 0.000 3.050 219 T HA 0.325 4.675 4.350 0.000 0.000 0.310 219 T C -2.791 171.907 174.700 -0.002 0.000 0.978 219 T CA -1.226 60.855 62.100 -0.032 0.000 1.013 219 T CB 2.779 71.645 68.868 -0.003 0.000 1.000 219 T HN -0.082 nan 8.240 nan 0.000 0.447 220 P HA 0.228 nan 4.420 nan 0.000 0.276 220 P C -0.008 177.351 177.300 0.098 0.000 1.230 220 P CA -0.625 62.529 63.100 0.091 0.000 0.776 220 P CB 0.536 32.285 31.700 0.081 0.000 0.888 221 F N 4.167 124.117 119.950 -0.001 0.000 2.460 221 F HA -0.020 4.507 4.527 0.000 0.000 0.413 221 F C 0.120 175.870 175.800 -0.084 0.000 0.967 221 F CA 1.247 59.225 58.000 -0.036 0.000 1.122 221 F CB -0.201 38.777 39.000 -0.037 0.000 0.927 221 F HN 0.326 nan 8.300 nan 0.000 0.527 222 T N 5.946 120.183 114.554 -0.529 0.000 2.900 222 T HA 0.654 5.005 4.350 0.000 0.000 0.295 222 T C -0.722 173.499 174.700 -0.798 0.000 1.044 222 T CA -1.135 60.666 62.100 -0.498 0.000 0.995 222 T CB 1.894 70.505 68.868 -0.428 0.000 1.072 222 T HN 0.346 nan 8.240 nan 0.000 0.473 223 I N 2.442 122.668 120.570 -0.574 0.000 2.336 223 I HA 0.383 4.553 4.170 0.000 0.000 0.292 223 I C -1.072 174.756 176.117 -0.482 0.000 0.991 223 I CA -1.140 59.882 61.300 -0.464 0.000 1.227 223 I CB 0.791 38.700 38.000 -0.151 0.000 1.366 223 I HN 0.698 nan 8.210 nan 0.000 0.466 224 Y N 3.769 124.017 120.300 -0.086 0.000 2.328 224 Y HA 0.508 5.058 4.550 0.000 0.000 0.336 224 Y C 0.068 175.942 175.900 -0.044 0.000 0.960 224 Y CA -0.964 57.102 58.100 -0.056 0.000 1.134 224 Y CB 1.334 39.753 38.460 -0.069 0.000 1.166 224 Y HN 0.446 nan 8.280 nan 0.000 0.464 225 D N 1.225 121.707 120.400 0.136 0.000 2.671 225 D HA 0.510 5.150 4.640 0.000 0.000 0.232 225 D C 0.527 176.861 176.300 0.057 0.000 1.114 225 D CA 0.396 54.437 54.000 0.069 0.000 0.858 225 D CB 2.632 43.459 40.800 0.045 0.000 1.544 225 D HN 0.719 nan 8.370 nan 0.000 0.471 226 G N 2.496 111.310 108.800 0.023 0.000 2.574 226 G HA2 -0.386 3.574 3.960 0.000 0.000 0.286 226 G HA3 -0.386 3.574 3.960 0.000 0.000 0.286 226 G C 1.057 175.969 174.900 0.019 0.000 1.212 226 G CA 1.063 46.168 45.100 0.008 0.000 0.979 226 G HN 0.532 nan 8.290 nan 0.000 0.557 227 E N 0.073 120.281 120.200 0.014 0.000 2.172 227 E HA -0.148 4.202 4.350 0.000 0.000 0.213 227 E C 2.784 179.393 176.600 0.015 0.000 1.051 227 E CA 3.267 59.672 56.400 0.009 0.000 0.860 227 E CB -1.201 28.504 29.700 0.008 0.000 0.755 227 E HN 1.628 nan 8.360 nan 0.000 0.462 228 A N 0.651 123.490 122.820 0.033 0.000 2.131 228 A HA -0.096 4.224 4.320 0.000 0.000 0.220 228 A C 2.223 179.829 177.584 0.037 0.000 1.158 228 A CA 1.781 53.831 52.037 0.021 0.000 0.665 228 A CB -0.584 18.472 19.000 0.094 0.000 0.795 228 A HN 0.394 nan 8.150 nan 0.000 0.460 229 V N -4.924 115.041 119.914 0.084 0.000 3.528 229 V HA 0.565 4.685 4.120 0.000 0.000 0.294 229 V C 1.884 178.084 176.094 0.177 0.000 1.404 229 V CA 0.607 63.011 62.300 0.174 0.000 1.065 229 V CB -0.619 31.250 31.823 0.078 0.000 0.904 229 V HN 0.391 nan 8.190 nan 0.000 0.435 230 A N 2.584 125.444 122.820 0.067 0.000 1.908 230 A HA -0.192 4.128 4.320 0.000 0.000 0.218 230 A C 2.059 179.632 177.584 -0.019 0.000 1.181 230 A CA 2.155 54.202 52.037 0.016 0.000 0.627 230 A CB -0.542 18.449 19.000 -0.014 0.000 0.818 230 A HN 0.682 nan 8.150 nan 0.000 0.445 231 K N -0.920 119.426 120.400 -0.091 0.000 2.665 231 K HA -0.063 4.257 4.320 0.000 0.000 0.196 231 K C -0.096 176.226 176.600 -0.464 0.000 1.021 231 K CA 0.892 57.013 56.287 -0.276 0.000 1.066 231 K CB -0.602 31.666 32.500 -0.386 0.000 0.849 231 K HN 0.640 nan 8.250 nan 0.000 0.500 232 Y N -0.176 120.088 120.300 -0.060 0.000 2.499 232 Y HA 0.324 4.874 4.550 0.000 0.000 0.253 232 Y C 1.051 176.923 175.900 -0.046 0.000 1.105 232 Y CA -0.779 57.289 58.100 -0.053 0.000 1.240 232 Y CB 0.659 39.087 38.460 -0.053 0.000 1.289 232 Y HN -0.117 nan 8.280 nan 0.000 0.534 233 I N 0.000 120.616 120.570 0.077 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.319 61.300 0.031 0.000 1.566 233 I CB 0.000 38.005 38.000 0.009 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494