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 3nzj_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 0.000 175.389 175.510 -0.201 0.000 1.280 2 N CA 0.000 52.729 53.050 -0.535 0.000 0.885 2 N CB 0.000 38.257 38.487 -0.383 0.000 1.341 5 R N 1.112 121.434 120.500 -0.297 0.000 2.301 5 R HA -0.376 3.964 4.340 0.000 0.000 0.250 5 R C 1.628 177.704 176.300 -0.375 0.000 1.102 5 R CA 2.915 58.629 56.100 -0.644 0.000 0.933 5 R CB -1.130 28.809 30.300 -0.603 0.000 0.955 5 R HN 0.614 nan 8.270 nan 0.000 0.439 6 N N -0.017 118.573 118.700 -0.184 0.000 2.132 6 N HA -0.187 4.553 4.740 0.000 0.000 0.191 6 N C 1.086 176.491 175.510 -0.175 0.000 1.015 6 N CA 2.264 55.236 53.050 -0.130 0.000 0.864 6 N CB -0.267 38.178 38.487 -0.070 0.000 1.006 6 N HN 0.428 nan 8.380 nan 0.000 0.430 7 N N -2.066 116.468 118.700 -0.277 0.000 2.446 7 N HA -0.023 4.717 4.740 0.000 0.000 0.179 7 N C 0.074 175.183 175.510 -0.668 0.000 1.054 7 N CA 0.405 53.158 53.050 -0.495 0.000 0.905 7 N CB 0.158 38.230 38.487 -0.692 0.000 0.973 7 N HN 0.376 nan 8.380 nan 0.000 0.448 8 Y N -0.713 119.508 120.300 -0.131 0.000 2.557 8 Y HA 0.159 4.709 4.550 0.000 0.000 0.247 8 Y C 0.328 176.225 175.900 -0.005 0.000 1.164 8 Y CA -0.408 57.659 58.100 -0.055 0.000 1.218 8 Y CB 0.349 38.786 38.460 -0.038 0.000 1.210 8 Y HN 0.060 nan 8.280 nan 0.000 0.529 9 D N -1.318 119.085 120.400 0.005 0.000 2.463 9 D HA 0.143 4.783 4.640 0.000 0.000 0.224 9 D C 1.660 177.955 176.300 -0.009 0.000 1.174 9 D CA 0.151 54.141 54.000 -0.018 0.000 0.829 9 D CB -0.109 40.617 40.800 -0.124 0.000 0.993 9 D HN 0.247 nan 8.370 nan 0.000 0.497 10 G N 0.385 109.180 108.800 -0.007 0.000 2.421 10 G HA2 0.059 4.019 3.960 0.000 0.000 0.217 10 G HA3 0.059 4.019 3.960 0.000 0.000 0.217 10 G C 0.046 174.956 174.900 0.017 0.000 1.143 10 G CA 0.811 45.914 45.100 0.004 0.000 0.784 10 G HN 0.530 nan 8.290 nan 0.000 0.541 11 D N -3.731 116.677 120.400 0.013 0.000 2.665 11 D HA 0.311 4.951 4.640 0.000 0.000 0.287 11 D C 0.420 176.703 176.300 -0.028 0.000 1.266 11 D CA -0.415 53.591 54.000 0.010 0.000 0.830 11 D CB 0.244 41.096 40.800 0.087 0.000 1.356 11 D HN -0.174 nan 8.370 nan 0.000 0.437 12 T N -0.812 113.714 114.554 -0.046 0.000 3.035 12 T HA -0.029 4.321 4.350 0.000 0.000 0.268 12 T C 1.403 176.025 174.700 -0.129 0.000 1.109 12 T CA 0.394 62.436 62.100 -0.097 0.000 1.119 12 T CB -0.011 68.800 68.868 -0.095 0.000 0.900 12 T HN 0.273 nan 8.240 nan 0.000 0.503 13 V N 2.185 122.063 119.914 -0.060 0.000 3.563 13 V HA 0.179 4.299 4.120 0.000 0.000 0.299 13 V C -0.004 176.026 176.094 -0.107 0.000 1.290 13 V CA 0.561 62.813 62.300 -0.079 0.000 1.201 13 V CB -0.787 31.047 31.823 0.019 0.000 1.045 13 V HN 0.371 nan 8.190 nan 0.000 0.425 14 T N 0.965 115.449 114.554 -0.117 0.000 2.812 14 T HA 0.470 4.820 4.350 0.000 0.000 0.282 14 T C -0.817 173.842 174.700 -0.069 0.000 0.990 14 T CA -0.176 61.903 62.100 -0.036 0.000 0.960 14 T CB 1.137 70.042 68.868 0.062 0.000 0.948 14 T HN 0.059 nan 8.240 nan 0.000 0.438 15 F N 2.890 122.855 119.950 0.025 0.000 2.384 15 F HA 0.459 4.986 4.527 0.000 0.000 0.338 15 F C 1.347 177.101 175.800 -0.077 0.000 1.103 15 F CA -0.674 57.302 58.000 -0.040 0.000 1.157 15 F CB 1.119 40.087 39.000 -0.052 0.000 1.167 15 F HN 0.564 nan 8.300 nan 0.000 0.529 16 S N 3.152 118.884 115.700 0.054 0.000 2.632 16 S HA 0.367 4.837 4.470 0.000 0.000 0.267 16 S C -2.100 172.314 174.600 -0.311 0.000 1.276 16 S CA -1.219 56.779 58.200 -0.337 0.000 0.998 16 S CB 1.220 64.293 63.200 -0.212 0.000 0.953 16 S HN 0.390 nan 8.310 nan 0.000 0.547 17 P HA 0.028 nan 4.420 nan 0.000 0.240 17 P C 0.629 177.906 177.300 -0.038 0.000 1.186 17 P CA 0.606 63.607 63.100 -0.165 0.000 0.755 17 P CB -0.411 31.253 31.700 -0.060 0.000 0.870 18 I N -4.825 115.748 120.570 0.006 0.000 4.471 18 I HA -0.278 3.892 4.170 0.000 0.000 0.057 18 I C 1.568 177.696 176.117 0.018 0.000 0.605 18 I CA 1.428 62.731 61.300 0.005 0.000 1.033 18 I CB -2.596 35.405 38.000 0.002 0.000 0.926 18 I HN 0.278 nan 8.210 nan 0.000 0.163 19 G N 3.317 112.064 108.800 -0.089 0.000 2.352 19 G HA2 -0.357 3.603 3.960 0.000 0.000 0.295 19 G HA3 -0.357 3.603 3.960 0.000 0.000 0.295 19 G C 0.467 175.392 174.900 0.041 0.000 0.991 19 G CA 1.390 46.408 45.100 -0.136 0.000 0.796 19 G HN 0.674 nan 8.290 nan 0.000 0.511 20 R N -1.222 119.261 120.500 -0.027 0.000 2.573 20 R HA 0.704 5.044 4.340 0.000 0.000 0.272 20 R C 0.122 176.274 176.300 -0.247 0.000 1.009 20 R CA -0.820 55.155 56.100 -0.208 0.000 1.059 20 R CB 1.089 31.060 30.300 -0.548 0.000 1.112 20 R HN 0.157 nan 8.270 nan 0.000 0.517 21 L N 3.125 124.150 121.223 -0.330 0.000 2.356 21 L HA 0.272 4.612 4.340 0.000 0.000 0.264 21 L C 0.197 176.843 176.870 -0.373 0.000 1.029 21 L CA -0.344 54.306 54.840 -0.318 0.000 0.897 21 L CB 0.653 42.552 42.059 -0.267 0.000 1.256 21 L HN 0.657 nan 8.230 nan 0.000 0.444 22 F N 0.279 120.081 119.950 -0.247 0.000 2.126 22 F HA -0.200 4.327 4.527 0.000 0.000 0.299 22 F C 2.483 177.847 175.800 -0.727 0.000 1.096 22 F CA 1.246 58.958 58.000 -0.480 0.000 1.255 22 F CB -0.100 38.577 39.000 -0.537 0.000 0.997 22 F HN 0.538 nan 8.300 nan 0.000 0.479 23 Q N 0.154 119.759 119.800 -0.325 0.000 2.135 23 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 23 Q C 2.592 178.513 176.000 -0.132 0.000 0.981 23 Q CA 1.396 57.050 55.803 -0.248 0.000 0.856 23 Q CB -0.851 27.812 28.738 -0.125 0.000 0.902 23 Q HN 0.312 nan 8.270 nan 0.000 0.425 24 V N 0.969 120.804 119.914 -0.132 0.000 2.358 24 V HA -0.221 3.899 4.120 0.000 0.000 0.246 24 V C 2.087 178.165 176.094 -0.026 0.000 1.047 24 V CA 1.730 63.986 62.300 -0.073 0.000 1.035 24 V CB -0.462 31.303 31.823 -0.097 0.000 0.658 24 V HN 0.371 nan 8.190 nan 0.000 0.452 25 E N -0.813 119.358 120.200 -0.047 0.000 2.153 25 E HA -0.196 4.154 4.350 0.000 0.000 0.194 25 E C 2.193 178.947 176.600 0.257 0.000 0.988 25 E CA 1.271 57.715 56.400 0.072 0.000 0.811 25 E CB -0.118 29.629 29.700 0.077 0.000 0.746 25 E HN 0.635 nan 8.360 nan 0.000 0.466 26 Y N 0.091 120.443 120.300 0.087 0.000 2.314 26 Y HA -0.007 4.543 4.550 0.000 0.000 0.293 26 Y C 2.305 178.232 175.900 0.045 0.000 1.129 26 Y CA 0.509 58.652 58.100 0.072 0.000 1.201 26 Y CB -0.981 37.520 38.460 0.069 0.000 0.999 26 Y HN 0.024 nan 8.280 nan 0.000 0.541 27 A N -0.190 122.744 122.820 0.189 0.000 1.898 27 A HA -0.127 4.193 4.320 0.000 0.000 0.216 27 A C 2.182 179.824 177.584 0.096 0.000 1.181 27 A CA 1.197 53.303 52.037 0.115 0.000 0.620 27 A CB -0.933 18.112 19.000 0.075 0.000 0.819 27 A HN 0.301 nan 8.150 nan 0.000 0.442 28 L N -0.240 121.034 121.223 0.085 0.000 2.191 28 L HA -0.126 4.214 4.340 0.000 0.000 0.212 28 L C 2.279 179.193 176.870 0.073 0.000 1.103 28 L CA 2.141 57.017 54.840 0.060 0.000 0.769 28 L CB -0.717 41.368 42.059 0.043 0.000 0.908 28 L HN 0.538 nan 8.230 nan 0.000 0.438 29 E N -0.562 119.697 120.200 0.100 0.000 2.208 29 E HA -0.101 4.249 4.350 0.000 0.000 0.193 29 E C 2.173 178.808 176.600 0.058 0.000 0.988 29 E CA 1.006 57.453 56.400 0.079 0.000 0.828 29 E CB -0.052 29.696 29.700 0.081 0.000 0.763 29 E HN 0.388 nan 8.360 nan 0.000 0.478 30 A N 0.059 122.919 122.820 0.066 0.000 2.067 30 A HA -0.054 4.266 4.320 0.000 0.000 0.219 30 A C 2.112 179.729 177.584 0.055 0.000 1.158 30 A CA 0.936 53.007 52.037 0.055 0.000 0.661 30 A CB -0.454 18.584 19.000 0.063 0.000 0.801 30 A HN 0.331 nan 8.150 nan 0.000 0.452 31 I N -0.961 119.645 120.570 0.059 0.000 2.233 31 I HA -0.179 3.991 4.170 0.000 0.000 0.243 31 I C 2.263 178.409 176.117 0.049 0.000 1.093 31 I CA 1.279 62.614 61.300 0.057 0.000 1.380 31 I CB -0.111 37.922 38.000 0.054 0.000 1.067 31 I HN 0.074 nan 8.210 nan 0.000 0.413 32 K N 0.460 120.886 120.400 0.045 0.000 2.280 32 K HA -0.212 4.108 4.320 0.000 0.000 0.202 32 K C 1.999 178.620 176.600 0.035 0.000 1.047 32 K CA 0.979 57.290 56.287 0.039 0.000 0.942 32 K CB -0.166 32.357 32.500 0.039 0.000 0.739 32 K HN 0.313 nan 8.250 nan 0.000 0.457 33 Q N -0.264 119.556 119.800 0.034 0.000 2.425 33 Q HA 0.061 4.401 4.340 0.000 0.000 0.204 33 Q C 0.414 176.433 176.000 0.031 0.000 0.933 33 Q CA 0.045 55.865 55.803 0.028 0.000 0.939 33 Q CB 0.306 29.057 28.738 0.023 0.000 1.044 33 Q HN 0.250 nan 8.270 nan 0.000 0.513 34 G N 0.338 109.161 108.800 0.038 0.000 2.537 34 G HA2 0.191 4.151 3.960 0.000 0.000 0.273 34 G HA3 0.191 4.151 3.960 0.000 0.000 0.273 34 G C -0.763 174.162 174.900 0.042 0.000 1.189 34 G CA -0.421 44.705 45.100 0.042 0.000 0.881 34 G HN 0.180 nan 8.290 nan 0.000 0.535 35 S N -1.050 114.677 115.700 0.044 0.000 2.579 35 S HA 0.131 4.601 4.470 0.000 0.000 0.275 35 S C 0.574 175.202 174.600 0.047 0.000 1.345 35 S CA -0.546 57.682 58.200 0.047 0.000 1.031 35 S CB 0.954 64.187 63.200 0.056 0.000 0.892 35 S HN 0.738 nan 8.310 nan 0.000 0.529 36 V N 4.026 123.965 119.914 0.043 0.000 2.811 36 V HA 0.529 4.649 4.120 0.000 0.000 0.302 36 V C 0.373 176.491 176.094 0.041 0.000 1.063 36 V CA 0.676 63.000 62.300 0.040 0.000 1.088 36 V CB 1.309 33.152 31.823 0.033 0.000 0.982 36 V HN 1.021 nan 8.190 nan 0.000 0.485 37 T N 4.769 119.349 114.554 0.044 0.000 2.956 37 T HA 0.643 4.993 4.350 0.000 0.000 0.312 37 T C -1.332 173.396 174.700 0.047 0.000 1.151 37 T CA -0.409 61.717 62.100 0.044 0.000 1.024 37 T CB 1.461 70.360 68.868 0.052 0.000 1.140 37 T HN 0.615 nan 8.240 nan 0.000 0.473 38 V N 2.453 122.393 119.914 0.044 0.000 2.864 38 V HA 0.969 5.089 4.120 0.000 0.000 0.314 38 V C 0.619 176.747 176.094 0.057 0.000 1.073 38 V CA -0.617 61.715 62.300 0.053 0.000 0.956 38 V CB 2.079 33.932 31.823 0.050 0.000 1.023 38 V HN 1.156 nan 8.190 nan 0.000 0.435 39 G N 2.555 111.398 108.800 0.071 0.000 2.682 39 G HA2 0.806 4.766 3.960 0.000 0.000 0.300 39 G HA3 0.806 4.766 3.960 0.000 0.000 0.300 39 G C -1.483 173.470 174.900 0.089 0.000 1.391 39 G CA -0.560 44.585 45.100 0.076 0.000 0.990 39 G HN 1.124 nan 8.290 nan 0.000 0.501 40 L N -0.259 121.019 121.223 0.092 0.000 2.622 40 L HA 0.978 5.318 4.340 0.000 0.000 0.258 40 L C -1.019 175.918 176.870 0.111 0.000 0.996 40 L CA -1.446 53.459 54.840 0.108 0.000 0.858 40 L CB 2.452 44.572 42.059 0.103 0.000 1.449 40 L HN 0.865 nan 8.230 nan 0.000 0.411 41 R N 0.579 121.158 120.500 0.133 0.000 2.799 41 R HA 0.856 5.196 4.340 0.000 0.000 0.270 41 R C -0.909 175.475 176.300 0.139 0.000 1.010 41 R CA -0.019 56.164 56.100 0.137 0.000 0.916 41 R CB 1.939 32.321 30.300 0.137 0.000 1.228 41 R HN 0.949 nan 8.270 nan 0.000 0.469 42 S N 0.113 115.894 115.700 0.134 0.000 3.124 42 S HA 0.351 4.821 4.470 0.000 0.000 0.234 42 S C 0.132 174.807 174.600 0.126 0.000 1.045 42 S CA -0.827 57.441 58.200 0.113 0.000 1.200 42 S CB 0.535 63.798 63.200 0.105 0.000 1.186 42 S HN 0.712 nan 8.310 nan 0.000 0.617 43 N N 0.804 119.575 118.700 0.119 0.000 2.254 43 N HA 0.133 4.873 4.740 0.000 0.000 0.190 43 N C 1.021 176.629 175.510 0.164 0.000 1.107 43 N CA 1.152 54.271 53.050 0.115 0.000 0.869 43 N CB 0.568 39.107 38.487 0.087 0.000 0.983 43 N HN 0.846 nan 8.380 nan 0.000 0.487 44 T N -3.173 111.487 114.554 0.175 0.000 2.964 44 T HA 0.206 4.556 4.350 0.000 0.000 0.249 44 T C 0.272 174.891 174.700 -0.135 0.000 1.000 44 T CA 0.266 62.426 62.100 0.100 0.000 0.992 44 T CB 0.401 69.373 68.868 0.174 0.000 1.087 44 T HN -0.012 nan 8.240 nan 0.000 0.489 45 H N 0.457 119.546 119.070 0.031 0.000 2.946 45 H HA 0.845 5.401 4.556 0.000 0.000 0.365 45 H C -0.939 174.431 175.328 0.069 0.000 1.197 45 H CA -0.569 55.489 56.048 0.018 0.000 1.131 45 H CB 1.905 31.661 29.762 -0.011 0.000 1.849 45 H HN 0.433 nan 8.280 nan 0.000 0.555 46 A N 1.179 124.114 122.820 0.191 0.000 2.393 46 A HA 0.720 5.040 4.320 0.000 0.000 0.306 46 A C -1.323 176.321 177.584 0.101 0.000 1.050 46 A CA -0.603 51.522 52.037 0.146 0.000 0.724 46 A CB 1.142 20.237 19.000 0.159 0.000 1.248 46 A HN 0.383 nan 8.150 nan 0.000 0.424 47 V N 2.533 122.493 119.914 0.076 0.000 2.789 47 V HA 0.544 4.664 4.120 0.000 0.000 0.311 47 V C -0.633 175.477 176.094 0.027 0.000 1.073 47 V CA -0.434 61.882 62.300 0.025 0.000 0.921 47 V CB 1.879 33.708 31.823 0.009 0.000 1.009 47 V HN 0.807 nan 8.190 nan 0.000 0.426 48 L N 3.975 125.194 121.223 -0.007 0.000 2.362 48 L HA 0.773 5.113 4.340 0.000 0.000 0.275 48 L C -1.121 175.738 176.870 -0.018 0.000 0.998 48 L CA -0.777 54.072 54.840 0.014 0.000 0.820 48 L CB 2.185 44.271 42.059 0.045 0.000 1.270 48 L HN 0.368 nan 8.230 nan 0.000 0.415 49 V N 2.072 121.985 119.914 -0.002 0.000 2.638 49 V HA 0.847 4.967 4.120 0.000 0.000 0.306 49 V C -0.368 175.728 176.094 0.004 0.000 1.052 49 V CA -0.491 61.798 62.300 -0.018 0.000 0.885 49 V CB 1.739 33.547 31.823 -0.025 0.000 0.999 49 V HN 0.852 nan 8.190 nan 0.000 0.424 50 A N 4.016 126.838 122.820 0.003 0.000 2.475 50 A HA 0.896 5.216 4.320 0.000 0.000 0.301 50 A C -1.509 176.086 177.584 0.019 0.000 1.059 50 A CA -0.642 51.407 52.037 0.021 0.000 0.710 50 A CB 1.795 20.816 19.000 0.035 0.000 1.288 50 A HN 0.917 nan 8.150 nan 0.000 0.408 51 L N 1.598 122.840 121.223 0.031 0.000 2.255 51 L HA 0.446 4.786 4.340 0.000 0.000 0.289 51 L C -0.111 176.802 176.870 0.073 0.000 1.046 51 L CA -0.022 54.842 54.840 0.039 0.000 0.816 51 L CB 0.405 42.487 42.059 0.039 0.000 1.197 51 L HN 0.611 nan 8.230 nan 0.000 0.427 52 K N 5.222 125.678 120.400 0.093 0.000 2.276 52 K HA 0.318 4.638 4.320 0.000 0.000 0.283 52 K C -0.311 176.473 176.600 0.306 0.000 1.044 52 K CA -0.413 55.978 56.287 0.173 0.000 0.944 52 K CB 1.092 33.701 32.500 0.181 0.000 1.012 52 K HN 0.558 nan 8.250 nan 0.000 0.472 53 R N 2.715 123.334 120.500 0.198 0.000 2.474 53 R HA 0.148 4.488 4.340 0.000 0.000 0.295 53 R C -0.539 175.725 176.300 -0.060 0.000 0.980 53 R CA -0.630 55.536 56.100 0.109 0.000 0.934 53 R CB 0.718 31.048 30.300 0.050 0.000 1.101 53 R HN 0.791 nan 8.270 nan 0.000 0.469 54 N N 2.685 121.210 118.700 -0.292 0.000 2.362 54 N HA 0.293 5.033 4.740 0.000 0.000 0.299 54 N C -0.421 174.939 175.510 -0.250 0.000 1.170 54 N CA -0.521 52.235 53.050 -0.490 0.000 0.825 54 N CB 1.853 39.644 38.487 -1.160 0.000 1.299 54 N HN 0.524 nan 8.380 nan 0.000 0.502 55 A N 0.859 123.562 122.820 -0.194 0.000 1.843 55 A HA 0.139 4.459 4.320 0.000 0.000 0.213 55 A C 0.083 177.604 177.584 -0.104 0.000 1.239 55 A CA 1.180 53.150 52.037 -0.112 0.000 0.606 55 A CB -0.664 18.289 19.000 -0.078 0.000 0.903 55 A HN 0.772 nan 8.150 nan 0.000 0.455 56 D N -2.532 117.804 120.400 -0.107 0.000 2.592 56 D HA 0.512 5.152 4.640 0.000 0.000 0.259 56 D C 0.077 176.319 176.300 -0.097 0.000 1.144 56 D CA -0.409 53.544 54.000 -0.078 0.000 1.080 56 D CB 0.824 41.594 40.800 -0.050 0.000 1.225 56 D HN 0.077 nan 8.370 nan 0.000 0.619 57 E N -0.436 119.733 120.200 -0.053 0.000 2.489 57 E HA 0.164 4.514 4.350 0.000 0.000 0.193 57 E C 0.495 177.086 176.600 -0.014 0.000 1.057 57 E CA 0.264 56.646 56.400 -0.030 0.000 0.866 57 E CB 0.168 29.869 29.700 0.002 0.000 0.916 57 E HN 0.182 nan 8.360 nan 0.000 0.500 58 L N -0.585 120.621 121.223 -0.028 0.000 2.693 58 L HA 0.224 4.564 4.340 0.000 0.000 0.235 58 L C 0.708 177.565 176.870 -0.021 0.000 1.127 58 L CA 0.057 54.890 54.840 -0.013 0.000 0.914 58 L CB 0.213 42.266 42.059 -0.011 0.000 1.193 58 L HN -0.035 nan 8.230 nan 0.000 0.502 59 S N -1.768 113.898 115.700 -0.056 0.000 2.722 59 S HA 0.693 5.163 4.470 0.000 0.000 0.292 59 S C 0.394 174.949 174.600 -0.074 0.000 1.135 59 S CA -0.218 57.943 58.200 -0.065 0.000 1.003 59 S CB 1.606 64.750 63.200 -0.093 0.000 1.067 59 S HN 0.186 nan 8.310 nan 0.000 0.546 64 Q N 4.740 124.604 119.800 0.106 0.000 2.263 64 Q HA 0.110 4.450 4.340 0.000 0.000 0.289 64 Q C 0.029 176.084 176.000 0.091 0.000 1.061 64 Q CA -0.193 55.657 55.803 0.078 0.000 0.927 64 Q CB 0.659 29.424 28.738 0.045 0.000 1.154 64 Q HN 0.619 nan 8.270 nan 0.000 0.378 65 K N 3.523 123.968 120.400 0.075 0.000 2.469 65 K HA -0.018 4.302 4.320 0.000 0.000 0.274 65 K C -0.244 176.393 176.600 0.062 0.000 0.983 65 K CA 0.079 56.407 56.287 0.068 0.000 0.974 65 K CB 0.731 33.265 32.500 0.057 0.000 0.913 65 K HN 0.511 nan 8.250 nan 0.000 0.493 66 K N 1.721 122.158 120.400 0.061 0.000 2.481 66 K HA 0.237 4.557 4.320 0.000 0.000 0.210 66 K C -0.094 176.543 176.600 0.061 0.000 1.161 66 K CA -0.056 56.266 56.287 0.059 0.000 1.023 66 K CB 0.507 33.043 32.500 0.060 0.000 0.971 66 K HN 0.569 nan 8.250 nan 0.000 0.577 67 I N 1.972 122.583 120.570 0.069 0.000 2.433 67 I HA 0.392 4.562 4.170 0.000 0.000 0.292 67 I C -0.448 175.728 176.117 0.098 0.000 1.001 67 I CA -0.785 60.576 61.300 0.102 0.000 1.119 67 I CB 1.662 39.736 38.000 0.125 0.000 1.289 67 I HN -0.189 nan 8.210 nan 0.000 0.438 68 I N 5.484 126.096 120.570 0.070 0.000 2.498 68 I HA 0.354 4.525 4.170 0.000 0.000 0.290 68 I C -0.297 175.726 176.117 -0.156 0.000 1.032 68 I CA -0.861 60.434 61.300 -0.009 0.000 1.073 68 I CB 2.056 40.029 38.000 -0.044 0.000 1.251 68 I HN 0.509 nan 8.210 nan 0.000 0.426 69 K N 4.198 124.487 120.400 -0.186 0.000 2.276 69 K HA 0.324 4.644 4.320 0.000 0.000 0.283 69 K C -0.029 176.338 176.600 -0.389 0.000 1.044 69 K CA -0.378 55.608 56.287 -0.502 0.000 0.944 69 K CB 1.268 33.667 32.500 -0.169 0.000 1.012 69 K HN 0.811 nan 8.250 nan 0.000 0.472 70 C N 2.768 121.768 119.300 -0.500 0.000 2.820 70 C HA 0.281 4.741 4.460 0.000 0.000 0.323 70 C C 0.374 175.221 174.990 -0.238 0.000 1.279 70 C CA -0.151 58.677 59.018 -0.316 0.000 1.790 70 C CB -0.328 27.218 27.740 -0.323 0.000 2.328 70 C HN 0.919 nan 8.230 nan 0.000 0.579 71 D N -1.363 118.878 120.400 -0.265 0.000 2.792 71 D HA 0.102 4.742 4.640 0.000 0.000 0.335 71 D C -0.036 176.234 176.300 -0.050 0.000 1.353 71 D CA -0.301 53.636 54.000 -0.105 0.000 0.839 71 D CB 0.520 41.300 40.800 -0.034 0.000 1.396 71 D HN -0.222 nan 8.370 nan 0.000 0.479 72 E N -0.629 119.633 120.200 0.103 0.000 2.347 72 E HA -0.106 4.244 4.350 0.000 0.000 0.196 72 E C 0.885 177.618 176.600 0.221 0.000 1.008 72 E CA 1.028 57.515 56.400 0.146 0.000 0.852 72 E CB -0.298 29.483 29.700 0.135 0.000 0.783 72 E HN 0.569 nan 8.360 nan 0.000 0.505 73 H N -2.730 116.378 119.070 0.063 0.000 2.784 73 H HA 0.520 5.076 4.556 0.000 0.000 0.273 73 H C 0.458 175.843 175.328 0.095 0.000 1.112 73 H CA -0.352 55.763 56.048 0.112 0.000 1.162 73 H CB 0.477 30.299 29.762 0.099 0.000 1.586 73 H HN -0.121 nan 8.280 nan 0.000 0.548 74 M N 0.861 120.213 119.600 -0.413 0.000 2.470 74 M HA 0.578 5.058 4.480 0.000 0.000 0.285 74 M C -1.565 174.309 176.300 -0.708 0.000 1.213 74 M CA -0.487 54.538 55.300 -0.458 0.000 0.901 74 M CB 2.531 34.749 32.600 -0.636 0.000 1.718 74 M HN 0.451 nan 8.290 nan 0.000 0.469 75 G N 2.758 111.188 108.800 -0.618 0.000 2.559 75 G HA2 0.708 4.668 3.960 0.000 0.000 0.291 75 G HA3 0.708 4.668 3.960 0.000 0.000 0.291 75 G C -2.294 172.477 174.900 -0.215 0.000 1.424 75 G CA -0.766 43.772 45.100 -0.937 0.000 0.786 75 G HN 1.041 nan 8.290 nan 0.000 0.485 76 L N -1.714 119.446 121.223 -0.106 0.000 2.600 76 L HA 0.964 5.304 4.340 0.000 0.000 0.257 76 L C -0.686 176.226 176.870 0.070 0.000 1.048 76 L CA -0.908 53.939 54.840 0.012 0.000 0.869 76 L CB 1.868 43.891 42.059 -0.060 0.000 1.482 76 L HN 0.957 nan 8.230 nan 0.000 0.408 77 S N 1.288 117.031 115.700 0.071 0.000 2.566 77 S HA 0.842 5.312 4.470 0.000 0.000 0.298 77 S C -0.667 173.969 174.600 0.061 0.000 1.083 77 S CA -0.756 57.487 58.200 0.072 0.000 0.978 77 S CB 1.901 65.147 63.200 0.077 0.000 1.073 77 S HN 0.890 nan 8.310 nan 0.000 0.491 78 L N -1.007 120.251 121.223 0.059 0.000 2.319 78 L HA 1.075 5.415 4.340 0.000 0.000 0.267 78 L C -0.543 176.368 176.870 0.069 0.000 1.011 78 L CA -1.174 53.704 54.840 0.064 0.000 0.818 78 L CB 1.418 43.508 42.059 0.051 0.000 1.316 78 L HN 1.024 nan 8.230 nan 0.000 0.432 79 A N 0.576 123.443 122.820 0.078 0.000 2.547 79 A HA 0.860 5.180 4.320 0.000 0.000 0.279 79 A C 0.013 177.643 177.584 0.076 0.000 1.088 79 A CA 0.315 52.394 52.037 0.071 0.000 0.796 79 A CB 0.341 19.382 19.000 0.068 0.000 1.308 79 A HN 1.958 nan 8.150 nan 0.000 0.415 80 G N 0.569 109.410 108.800 0.068 0.000 2.217 80 G HA2 0.139 4.099 3.960 0.000 0.000 0.173 80 G HA3 0.139 4.099 3.960 0.000 0.000 0.173 80 G C -0.850 174.090 174.900 0.066 0.000 1.324 80 G CA -0.512 44.629 45.100 0.069 0.000 1.225 80 G HN 1.071 nan 8.290 nan 0.000 0.494 81 L N 2.110 123.379 121.223 0.077 0.000 2.456 81 L HA 0.423 4.763 4.340 0.000 0.000 0.277 81 L C 2.124 179.036 176.870 0.070 0.000 1.124 81 L CA 0.280 55.161 54.840 0.069 0.000 0.880 81 L CB 1.056 43.161 42.059 0.077 0.000 1.192 81 L HN 0.903 nan 8.230 nan 0.000 0.463 82 A N 6.241 129.093 122.820 0.054 0.000 1.908 82 A HA -0.090 4.230 4.320 0.000 0.000 0.218 82 A C -0.306 177.307 177.584 0.048 0.000 1.181 82 A CA 1.374 53.440 52.037 0.048 0.000 0.627 82 A CB -1.286 17.736 19.000 0.038 0.000 0.818 82 A HN 0.637 nan 8.150 nan 0.000 0.445 83 P HA -0.120 nan 4.420 nan 0.000 0.216 83 P C 0.393 177.738 177.300 0.075 0.000 1.150 83 P CA 1.488 64.619 63.100 0.050 0.000 0.837 83 P CB -0.099 31.626 31.700 0.042 0.000 0.786 84 D N -1.049 119.416 120.400 0.108 0.000 2.219 84 D HA -0.068 4.572 4.640 0.000 0.000 0.205 84 D C 1.961 178.321 176.300 0.100 0.000 0.970 84 D CA 1.191 55.304 54.000 0.190 0.000 0.851 84 D CB -0.701 40.269 40.800 0.283 0.000 0.943 84 D HN 0.064 nan 8.370 nan 0.000 0.488 85 A N 0.490 123.345 122.820 0.058 0.000 1.968 85 A HA -0.131 4.189 4.320 0.000 0.000 0.217 85 A C 2.146 179.720 177.584 -0.017 0.000 1.169 85 A CA 1.201 53.240 52.037 0.004 0.000 0.638 85 A CB -0.372 18.640 19.000 0.021 0.000 0.812 85 A HN 0.118 nan 8.150 nan 0.000 0.446 86 R N -0.368 120.139 120.500 0.011 0.000 2.075 86 R HA -0.067 4.273 4.340 0.000 0.000 0.232 86 R C 1.832 178.135 176.300 0.004 0.000 1.126 86 R CA 1.629 57.733 56.100 0.005 0.000 0.963 86 R CB -0.340 29.971 30.300 0.019 0.000 0.858 86 R HN 0.274 nan 8.270 nan 0.000 0.435 87 V N 1.312 121.242 119.914 0.027 0.000 2.295 87 V HA -0.242 3.878 4.120 0.000 0.000 0.246 87 V C 2.350 178.433 176.094 -0.018 0.000 1.049 87 V CA 1.705 64.029 62.300 0.041 0.000 1.024 87 V CB -0.364 31.538 31.823 0.132 0.000 0.648 87 V HN 0.339 nan 8.190 nan 0.000 0.447 88 L N 0.673 121.824 121.223 -0.120 0.000 2.056 88 L HA -0.136 4.204 4.340 0.000 0.000 0.207 88 L C 2.729 179.522 176.870 -0.128 0.000 1.078 88 L CA 1.806 56.509 54.840 -0.230 0.000 0.749 88 L CB -0.715 41.078 42.059 -0.444 0.000 0.901 88 L HN 0.554 nan 8.230 nan 0.000 0.433 89 S N -0.880 114.751 115.700 -0.114 0.000 2.402 89 S HA -0.196 4.274 4.470 0.000 0.000 0.229 89 S C 1.812 176.366 174.600 -0.078 0.000 1.021 89 S CA 1.184 59.318 58.200 -0.109 0.000 0.974 89 S CB -0.561 62.581 63.200 -0.097 0.000 0.800 89 S HN 0.438 nan 8.310 nan 0.000 0.484 90 N N 0.546 119.225 118.700 -0.035 0.000 2.142 90 N HA -0.150 4.590 4.740 0.000 0.000 0.186 90 N C 1.664 177.176 175.510 0.004 0.000 1.023 90 N CA 1.450 54.492 53.050 -0.015 0.000 0.852 90 N CB -0.360 38.133 38.487 0.011 0.000 0.998 90 N HN 0.663 nan 8.380 nan 0.000 0.424 91 Y N 1.008 121.250 120.300 -0.096 0.000 2.224 91 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 91 Y C 2.274 178.115 175.900 -0.098 0.000 1.146 91 Y CA 1.004 59.048 58.100 -0.093 0.000 1.182 91 Y CB -0.257 38.131 38.460 -0.120 0.000 0.983 91 Y HN 0.021 nan 8.280 nan 0.000 0.524 92 L N 0.894 122.012 121.223 -0.176 0.000 2.093 92 L HA -0.097 4.243 4.340 0.000 0.000 0.208 92 L C 2.348 179.085 176.870 -0.220 0.000 1.085 92 L CA 1.513 56.202 54.840 -0.252 0.000 0.755 92 L CB -0.695 41.259 42.059 -0.176 0.000 0.904 92 L HN 0.125 nan 8.230 nan 0.000 0.435 93 R N -0.989 119.414 120.500 -0.161 0.000 2.091 93 R HA -0.186 4.154 4.340 0.000 0.000 0.238 93 R C 2.216 178.451 176.300 -0.108 0.000 1.136 93 R CA 1.914 57.940 56.100 -0.123 0.000 0.959 93 R CB -0.320 29.926 30.300 -0.090 0.000 0.856 93 R HN 0.550 nan 8.270 nan 0.000 0.437 94 Q N -0.169 119.552 119.800 -0.133 0.000 2.079 94 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 94 Q C 2.174 178.103 176.000 -0.119 0.000 0.974 94 Q CA 0.952 56.692 55.803 -0.106 0.000 0.840 94 Q CB 0.062 28.733 28.738 -0.111 0.000 0.898 94 Q HN 0.262 nan 8.270 nan 0.000 0.430 95 Q N -0.065 119.572 119.800 -0.271 0.000 2.119 95 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 95 Q C 2.187 178.163 176.000 -0.041 0.000 0.972 95 Q CA 0.987 56.660 55.803 -0.217 0.000 0.847 95 Q CB -0.502 27.993 28.738 -0.405 0.000 0.903 95 Q HN 0.430 nan 8.270 nan 0.000 0.433 96 C N 0.720 119.984 119.300 -0.060 0.000 2.440 96 C HA -0.060 4.400 4.460 0.000 0.000 0.278 96 C C 2.524 177.544 174.990 0.049 0.000 1.295 96 C CA 0.386 59.414 59.018 0.016 0.000 1.738 96 C CB -1.188 26.547 27.740 -0.008 0.000 1.987 96 C HN 0.597 nan 8.230 nan 0.000 0.492 97 N N -0.804 117.912 118.700 0.028 0.000 2.084 97 N HA -0.190 4.550 4.740 0.000 0.000 0.190 97 N C 1.780 177.329 175.510 0.065 0.000 1.030 97 N CA 1.329 54.401 53.050 0.036 0.000 0.849 97 N CB -0.247 38.253 38.487 0.021 0.000 1.012 97 N HN 0.624 nan 8.380 nan 0.000 0.423 98 Y N 1.473 121.761 120.300 -0.021 0.000 2.128 98 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 98 Y C 2.903 178.843 175.900 0.066 0.000 1.154 98 Y CA 1.808 59.911 58.100 0.005 0.000 1.149 98 Y CB -0.741 37.719 38.460 0.000 0.000 0.976 98 Y HN -0.023 nan 8.280 nan 0.000 0.505 99 S N -1.048 114.773 115.700 0.202 0.000 2.370 99 S HA -0.215 4.255 4.470 0.000 0.000 0.226 99 S C 2.217 176.879 174.600 0.104 0.000 1.033 99 S CA 1.815 60.136 58.200 0.202 0.000 1.011 99 S CB -0.582 62.704 63.200 0.144 0.000 0.852 99 S HN 0.590 nan 8.310 nan 0.000 0.457 100 S N 1.336 117.058 115.700 0.036 0.000 2.357 100 S HA 0.101 4.571 4.470 0.000 0.000 0.221 100 S C 1.823 176.392 174.600 -0.051 0.000 1.031 100 S CA 1.220 59.420 58.200 -0.000 0.000 0.982 100 S CB -0.446 62.754 63.200 -0.001 0.000 0.853 100 S HN 0.456 nan 8.310 nan 0.000 0.458 101 L N 0.933 122.096 121.223 -0.099 0.000 2.056 101 L HA -0.039 4.301 4.340 0.000 0.000 0.207 101 L C 2.214 178.931 176.870 -0.256 0.000 1.078 101 L CA 0.873 55.620 54.840 -0.154 0.000 0.749 101 L CB -0.529 41.440 42.059 -0.150 0.000 0.901 101 L HN 0.193 nan 8.230 nan 0.000 0.433 102 V N -1.736 117.926 119.914 -0.420 0.000 2.599 102 V HA -0.083 4.037 4.120 0.000 0.000 0.245 102 V C 1.411 177.093 176.094 -0.687 0.000 1.046 102 V CA 1.351 63.254 62.300 -0.663 0.000 1.065 102 V CB -0.122 31.030 31.823 -1.119 0.000 0.703 102 V HN 0.277 nan 8.190 nan 0.000 0.464 103 F N -0.715 119.136 119.950 -0.165 0.000 2.706 103 F HA 0.355 4.882 4.527 0.000 0.000 0.313 103 F C 1.168 176.922 175.800 -0.077 0.000 1.096 103 F CA 0.081 58.023 58.000 -0.097 0.000 1.219 103 F CB -0.334 38.625 39.000 -0.069 0.000 1.051 103 F HN 0.144 nan 8.300 nan 0.000 0.568 104 N N 1.820 120.551 118.700 0.051 0.000 2.721 104 N HA -0.261 4.479 4.740 0.000 0.000 0.249 104 N C 0.071 175.599 175.510 0.030 0.000 1.072 104 N CA 0.078 53.138 53.050 0.017 0.000 0.710 104 N CB -0.301 38.187 38.487 0.001 0.000 0.993 104 N HN 0.383 nan 8.380 nan 0.000 0.547 105 R N 1.045 121.576 120.500 0.052 0.000 2.670 105 R HA 0.333 4.673 4.340 0.000 0.000 0.289 105 R C -0.913 175.367 176.300 -0.033 0.000 0.965 105 R CA -0.681 55.424 56.100 0.008 0.000 0.899 105 R CB 1.036 31.347 30.300 0.019 0.000 1.173 105 R HN 0.065 nan 8.270 nan 0.000 0.456 106 K N 3.078 123.411 120.400 -0.112 0.000 2.276 106 K HA 0.139 4.459 4.320 0.000 0.000 0.283 106 K C -0.343 176.194 176.600 -0.106 0.000 1.044 106 K CA -0.618 55.533 56.287 -0.226 0.000 0.944 106 K CB 0.902 33.077 32.500 -0.542 0.000 1.012 106 K HN 0.305 nan 8.250 nan 0.000 0.472 107 L N 3.200 124.452 121.223 0.048 0.000 2.513 107 L HA 0.054 4.394 4.340 0.000 0.000 0.272 107 L C -0.222 176.717 176.870 0.115 0.000 1.187 107 L CA 0.554 55.446 54.840 0.086 0.000 0.895 107 L CB 0.146 42.259 42.059 0.091 0.000 1.147 107 L HN 0.741 nan 8.230 nan 0.000 0.483 108 A N 4.845 127.662 122.820 -0.005 0.000 2.477 108 A HA 0.257 4.577 4.320 0.000 0.000 0.246 108 A C 1.306 178.820 177.584 -0.115 0.000 1.078 108 A CA -0.017 51.980 52.037 -0.066 0.000 0.770 108 A CB 0.289 19.225 19.000 -0.107 0.000 1.011 108 A HN 0.788 nan 8.150 nan 0.000 0.494 109 V N 2.355 122.155 119.914 -0.191 0.000 2.392 109 V HA -0.263 3.857 4.120 0.000 0.000 0.249 109 V C 2.434 178.359 176.094 -0.281 0.000 1.059 109 V CA 2.544 64.707 62.300 -0.229 0.000 1.051 109 V CB -0.988 30.671 31.823 -0.272 0.000 0.658 109 V HN 1.111 nan 8.190 nan 0.000 0.455 110 E N 0.385 120.368 120.200 -0.362 0.000 2.077 110 E HA -0.294 4.056 4.350 0.000 0.000 0.193 110 E C 2.333 178.665 176.600 -0.447 0.000 0.989 110 E CA 1.606 57.774 56.400 -0.387 0.000 0.800 110 E CB -0.110 29.407 29.700 -0.305 0.000 0.746 110 E HN 0.491 nan 8.360 nan 0.000 0.452 111 R N 0.120 120.487 120.500 -0.223 0.000 2.092 111 R HA -0.039 4.301 4.340 0.000 0.000 0.231 111 R C 2.120 178.371 176.300 -0.082 0.000 1.119 111 R CA 1.428 57.480 56.100 -0.081 0.000 0.970 111 R CB -0.437 29.846 30.300 -0.028 0.000 0.864 111 R HN 0.231 nan 8.270 nan 0.000 0.440 112 A N -0.187 122.563 122.820 -0.117 0.000 1.933 112 A HA -0.052 4.268 4.320 0.000 0.000 0.218 112 A C 2.330 179.863 177.584 -0.086 0.000 1.175 112 A CA 1.673 53.651 52.037 -0.098 0.000 0.628 112 A CB -1.307 17.618 19.000 -0.125 0.000 0.814 112 A HN 0.556 nan 8.150 nan 0.000 0.444 113 G N -1.314 107.397 108.800 -0.148 0.000 2.402 113 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 113 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 113 G C 1.464 176.358 174.900 -0.010 0.000 1.162 113 G CA 1.078 46.116 45.100 -0.103 0.000 0.777 113 G HN 0.629 nan 8.290 nan 0.000 0.539 114 H N 0.505 119.583 119.070 0.015 0.000 2.353 114 H HA 0.042 4.598 4.556 0.000 0.000 0.300 114 H C 2.717 178.072 175.328 0.045 0.000 1.090 114 H CA 0.911 56.974 56.048 0.025 0.000 1.327 114 H CB -0.474 29.291 29.762 0.004 0.000 1.383 114 H HN 0.277 nan 8.280 nan 0.000 0.508 115 L N -0.069 121.255 121.223 0.167 0.000 2.093 115 L HA -0.138 4.202 4.340 0.000 0.000 0.208 115 L C 2.587 179.563 176.870 0.177 0.000 1.085 115 L CA 0.646 55.593 54.840 0.178 0.000 0.755 115 L CB -0.390 41.768 42.059 0.165 0.000 0.904 115 L HN 0.146 nan 8.230 nan 0.000 0.435 116 L N -0.984 120.301 121.223 0.104 0.000 2.056 116 L HA -0.259 4.081 4.340 0.000 0.000 0.207 116 L C 2.926 179.870 176.870 0.123 0.000 1.078 116 L CA 1.112 55.947 54.840 -0.009 0.000 0.749 116 L CB -0.545 41.405 42.059 -0.181 0.000 0.901 116 L HN 0.487 nan 8.230 nan 0.000 0.433 117 C N 0.630 120.053 119.300 0.206 0.000 2.413 117 C HA -0.222 4.239 4.460 0.000 0.000 0.278 117 C C 2.492 177.566 174.990 0.139 0.000 1.224 117 C CA 1.513 60.663 59.018 0.220 0.000 1.732 117 C CB -0.751 27.095 27.740 0.178 0.000 2.050 117 C HN 0.548 nan 8.230 nan 0.000 0.463 118 D N 0.231 120.691 120.400 0.100 0.000 2.149 118 D HA -0.148 4.492 4.640 0.000 0.000 0.198 118 D C 2.222 178.535 176.300 0.022 0.000 0.990 118 D CA 1.275 55.309 54.000 0.056 0.000 0.839 118 D CB -0.563 40.267 40.800 0.050 0.000 0.948 118 D HN 0.659 nan 8.370 nan 0.000 0.460 119 K N 0.498 120.879 120.400 -0.031 0.000 2.057 119 K HA -0.055 4.265 4.320 0.000 0.000 0.206 119 K C 1.986 178.599 176.600 0.022 0.000 1.050 119 K CA 1.082 57.288 56.287 -0.135 0.000 0.935 119 K CB 0.031 32.261 32.500 -0.451 0.000 0.715 119 K HN 0.029 nan 8.250 nan 0.000 0.439 120 A N 1.086 123.967 122.820 0.101 0.000 1.930 120 A HA -0.172 4.149 4.320 0.000 0.000 0.217 120 A C 2.082 179.774 177.584 0.179 0.000 1.175 120 A CA 1.100 53.297 52.037 0.265 0.000 0.627 120 A CB -0.504 18.723 19.000 0.379 0.000 0.815 120 A HN 0.367 nan 8.150 nan 0.000 0.443 121 Q N 0.467 120.330 119.800 0.104 0.000 2.096 121 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 121 Q C 1.794 177.814 176.000 0.034 0.000 0.982 121 Q CA 2.052 57.888 55.803 0.055 0.000 0.850 121 Q CB -0.240 28.522 28.738 0.040 0.000 0.901 121 Q HN 0.719 nan 8.270 nan 0.000 0.422 122 K N 0.154 120.575 120.400 0.035 0.000 2.211 122 K HA -0.081 4.239 4.320 0.000 0.000 0.204 122 K C 1.504 178.104 176.600 0.001 0.000 1.047 122 K CA 1.102 57.397 56.287 0.013 0.000 0.935 122 K CB -0.027 32.477 32.500 0.006 0.000 0.728 122 K HN 0.236 nan 8.250 nan 0.000 0.452 123 N N 0.494 119.204 118.700 0.016 0.000 2.383 123 N HA -0.042 4.699 4.740 0.000 0.000 0.192 123 N C 0.770 176.251 175.510 -0.048 0.000 1.141 123 N CA 0.960 53.987 53.050 -0.038 0.000 0.851 123 N CB 0.684 39.121 38.487 -0.083 0.000 0.976 123 N HN 0.301 nan 8.380 nan 0.000 0.465 124 T N -3.909 110.624 114.554 -0.034 0.000 3.091 124 T HA 0.173 4.523 4.350 0.000 0.000 0.277 124 T C 1.086 175.731 174.700 -0.092 0.000 0.996 124 T CA -0.221 61.840 62.100 -0.066 0.000 0.897 124 T CB 0.628 69.461 68.868 -0.059 0.000 1.109 124 T HN -0.016 nan 8.240 nan 0.000 0.534 125 Q N 0.023 119.786 119.800 -0.061 0.000 2.179 125 Q HA 0.421 4.761 4.340 0.000 0.000 0.244 125 Q C -0.312 175.671 176.000 -0.029 0.000 0.808 125 Q CA -0.118 55.649 55.803 -0.060 0.000 0.955 125 Q CB 1.125 29.843 28.738 -0.033 0.000 1.141 125 Q HN 0.364 nan 8.270 nan 0.000 0.485 126 S N -0.087 115.604 115.700 -0.016 0.000 2.578 126 S HA 0.337 4.807 4.470 0.000 0.000 0.301 126 S C -1.295 173.338 174.600 0.055 0.000 1.091 126 S CA -0.555 57.658 58.200 0.021 0.000 1.032 126 S CB 0.894 64.100 63.200 0.009 0.000 1.064 126 S HN 0.278 nan 8.310 nan 0.000 0.508 127 Y N 1.286 121.556 120.300 -0.049 0.000 2.336 127 Y HA 0.466 5.016 4.550 0.000 0.000 0.331 127 Y C 1.281 177.153 175.900 -0.046 0.000 1.211 127 Y CA 1.119 59.191 58.100 -0.047 0.000 1.346 127 Y CB 0.295 38.733 38.460 -0.037 0.000 1.271 127 Y HN 0.885 nan 8.280 nan 0.000 0.538 128 G N 2.564 110.936 108.800 -0.713 0.000 2.383 128 G HA2 -0.269 3.691 3.960 0.000 0.000 0.229 128 G HA3 -0.269 3.691 3.960 0.000 0.000 0.229 128 G C 0.649 175.371 174.900 -0.298 0.000 1.089 128 G CA 0.135 44.881 45.100 -0.589 0.000 0.640 128 G HN 1.275 nan 8.290 nan 0.000 0.510 129 G N 0.163 108.841 108.800 -0.203 0.000 2.621 129 G HA2 0.680 4.640 3.960 0.000 0.000 0.271 129 G HA3 0.680 4.640 3.960 0.000 0.000 0.271 129 G C 0.092 174.895 174.900 -0.162 0.000 1.236 129 G CA 0.295 45.294 45.100 -0.169 0.000 0.958 129 G HN 1.305 nan 8.290 nan 0.000 0.512 130 R N -0.673 119.719 120.500 -0.180 0.000 2.740 130 R HA 0.571 4.911 4.340 0.000 0.000 0.273 130 R C -3.177 173.001 176.300 -0.203 0.000 0.998 130 R CA -1.636 54.369 56.100 -0.157 0.000 0.900 130 R CB 1.448 31.668 30.300 -0.134 0.000 1.223 130 R HN 0.248 nan 8.270 nan 0.000 0.466 131 P HA 0.061 nan 4.420 nan 0.000 0.272 131 P C -1.130 176.105 177.300 -0.108 0.000 1.230 131 P CA -0.196 62.850 63.100 -0.089 0.000 0.788 131 P CB 0.232 31.920 31.700 -0.019 0.000 0.949 132 Y N -0.163 120.165 120.300 0.047 0.000 2.411 132 Y HA 0.360 4.910 4.550 0.000 0.000 0.333 132 Y C 1.813 177.758 175.900 0.075 0.000 1.186 132 Y CA 0.562 58.706 58.100 0.073 0.000 1.381 132 Y CB 0.222 38.764 38.460 0.136 0.000 1.273 132 Y HN 0.405 nan 8.280 nan 0.000 0.546 133 G N 2.173 111.093 108.800 0.200 0.000 4.420 133 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 133 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 133 G C -1.343 173.647 174.900 0.150 0.000 1.343 133 G CA -0.121 45.063 45.100 0.141 0.000 1.272 133 G HN 0.487 nan 8.290 nan 0.000 0.610 134 V N -0.265 119.769 119.914 0.200 0.000 3.012 134 V HA 0.870 4.990 4.120 0.000 0.000 0.307 134 V C -0.029 176.203 176.094 0.229 0.000 1.166 134 V CA -0.280 62.128 62.300 0.181 0.000 0.974 134 V CB 2.246 34.168 31.823 0.166 0.000 1.040 134 V HN 0.437 nan 8.190 nan 0.000 0.428 135 G N 4.503 113.409 108.800 0.176 0.000 2.417 135 G HA2 0.751 4.711 3.960 0.000 0.000 0.334 135 G HA3 0.751 4.711 3.960 0.000 0.000 0.334 135 G C -1.509 173.529 174.900 0.229 0.000 1.150 135 G CA -0.656 44.560 45.100 0.194 0.000 0.923 135 G HN 0.793 nan 8.290 nan 0.000 0.485 136 L N 0.626 122.034 121.223 0.310 0.000 2.422 136 L HA 0.514 4.854 4.340 0.000 0.000 0.264 136 L C -0.693 176.271 176.870 0.157 0.000 0.984 136 L CA -0.752 54.204 54.840 0.193 0.000 0.819 136 L CB 2.504 44.626 42.059 0.105 0.000 1.330 136 L HN 0.221 nan 8.230 nan 0.000 0.410 137 L N 3.874 125.156 121.223 0.098 0.000 2.316 137 L HA 0.535 4.875 4.340 0.000 0.000 0.280 137 L C -0.988 175.922 176.870 0.068 0.000 1.006 137 L CA -0.502 54.391 54.840 0.087 0.000 0.836 137 L CB 1.812 43.921 42.059 0.083 0.000 1.221 137 L HN 0.411 nan 8.230 nan 0.000 0.418 138 I N 4.993 125.596 120.570 0.054 0.000 2.354 138 I HA 0.442 4.612 4.170 0.000 0.000 0.292 138 I C 0.124 176.277 176.117 0.060 0.000 0.989 138 I CA -0.229 61.086 61.300 0.026 0.000 1.188 138 I CB 1.566 39.550 38.000 -0.026 0.000 1.342 138 I HN 0.412 nan 8.210 nan 0.000 0.457 139 I N 2.308 122.934 120.570 0.094 0.000 2.740 139 I HA 1.075 5.246 4.170 0.000 0.000 0.303 139 I C -0.130 176.073 176.117 0.144 0.000 1.044 139 I CA -0.468 60.919 61.300 0.144 0.000 1.064 139 I CB 2.337 40.448 38.000 0.186 0.000 1.249 139 I HN 0.638 nan 8.210 nan 0.000 0.433 140 G N 2.531 111.442 108.800 0.185 0.000 2.489 140 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 140 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 140 G C -2.708 172.377 174.900 0.308 0.000 1.487 140 G CA -0.590 44.624 45.100 0.190 0.000 0.795 140 G HN 0.718 nan 8.290 nan 0.000 0.513 141 Y N 1.985 122.400 120.300 0.192 0.000 2.332 141 Y HA 0.521 5.071 4.550 0.000 0.000 0.326 141 Y C -0.467 175.564 175.900 0.219 0.000 0.978 141 Y CA -0.761 57.441 58.100 0.170 0.000 1.205 141 Y CB 1.277 39.783 38.460 0.076 0.000 1.131 141 Y HN 0.868 nan 8.280 nan 0.000 0.462 142 D N 2.063 122.411 120.400 -0.086 0.000 2.668 142 D HA 0.266 4.906 4.640 0.000 0.000 0.249 142 D C 0.367 176.539 176.300 -0.214 0.000 1.150 142 D CA -0.611 53.353 54.000 -0.059 0.000 1.090 142 D CB 0.697 41.513 40.800 0.026 0.000 1.244 142 D HN 0.299 nan 8.370 nan 0.000 0.636 143 K N -0.965 119.366 120.400 -0.115 0.000 2.585 143 K HA -0.009 4.311 4.320 0.000 0.000 0.194 143 K C 0.670 177.211 176.600 -0.098 0.000 1.037 143 K CA 1.020 57.246 56.287 -0.101 0.000 0.964 143 K CB -0.197 32.265 32.500 -0.063 0.000 0.787 143 K HN 0.463 nan 8.250 nan 0.000 0.488 144 S N -1.187 114.466 115.700 -0.078 0.000 2.754 144 S HA 0.351 4.821 4.470 0.000 0.000 0.247 144 S C 0.527 175.036 174.600 -0.151 0.000 1.031 144 S CA -0.142 58.038 58.200 -0.034 0.000 1.014 144 S CB 0.853 64.099 63.200 0.077 0.000 0.918 144 S HN 0.386 nan 8.310 nan 0.000 0.519 145 G N 1.250 109.792 108.800 -0.431 0.000 2.512 145 G HA2 0.294 4.254 3.960 0.000 0.000 0.210 145 G HA3 0.294 4.254 3.960 0.000 0.000 0.210 145 G C -0.072 174.402 174.900 -0.710 0.000 1.295 145 G CA -0.456 44.251 45.100 -0.655 0.000 0.934 145 G HN 1.377 nan 8.290 nan 0.000 0.554 146 A N 0.200 122.851 122.820 -0.282 0.000 2.371 146 A HA 0.734 5.054 4.320 0.000 0.000 0.257 146 A C 0.116 177.443 177.584 -0.428 0.000 1.089 146 A CA 0.271 52.281 52.037 -0.046 0.000 0.794 146 A CB 0.330 19.422 19.000 0.153 0.000 1.029 146 A HN 1.128 nan 8.150 nan 0.000 0.488 147 H N 0.108 119.223 119.070 0.076 0.000 3.012 147 H HA 0.569 5.125 4.556 0.000 0.000 0.367 147 H C -1.767 173.586 175.328 0.042 0.000 1.211 147 H CA -0.562 55.502 56.048 0.026 0.000 1.139 147 H CB 1.755 31.508 29.762 -0.014 0.000 1.838 147 H HN 0.589 nan 8.280 nan 0.000 0.550 148 L N 2.650 123.961 121.223 0.148 0.000 2.438 148 L HA 0.455 4.795 4.340 0.000 0.000 0.270 148 L C -1.977 174.932 176.870 0.064 0.000 0.972 148 L CA -0.525 54.375 54.840 0.099 0.000 0.831 148 L CB 1.481 43.594 42.059 0.089 0.000 1.273 148 L HN 0.334 nan 8.230 nan 0.000 0.405 149 L N 3.651 124.906 121.223 0.055 0.000 2.354 149 L HA 0.627 4.967 4.340 0.000 0.000 0.269 149 L C -0.483 176.425 176.870 0.063 0.000 1.005 149 L CA -0.251 54.612 54.840 0.038 0.000 0.819 149 L CB 1.983 44.050 42.059 0.015 0.000 1.311 149 L HN 0.693 nan 8.230 nan 0.000 0.423 150 E N 1.829 122.069 120.200 0.066 0.000 2.165 150 E HA 0.324 4.674 4.350 0.000 0.000 0.266 150 E C -1.831 174.838 176.600 0.115 0.000 0.889 150 E CA -0.573 55.877 56.400 0.083 0.000 0.756 150 E CB 1.337 31.067 29.700 0.049 0.000 1.131 150 E HN 0.397 nan 8.360 nan 0.000 0.411 151 F N 4.121 124.070 119.950 -0.002 0.000 2.436 151 F HA 0.388 4.915 4.527 0.000 0.000 0.340 151 F C -0.808 174.995 175.800 0.004 0.000 1.113 151 F CA -0.453 57.542 58.000 -0.007 0.000 1.022 151 F CB 1.203 40.188 39.000 -0.024 0.000 1.128 151 F HN 0.313 nan 8.300 nan 0.000 0.466 152 Q N 7.053 126.292 119.800 -0.935 0.000 2.342 152 Q HA 0.316 4.656 4.340 0.000 0.000 0.267 152 Q C -2.114 173.245 176.000 -1.069 0.000 1.038 152 Q CA -2.226 53.140 55.803 -0.728 0.000 0.832 152 Q CB 1.917 30.459 28.738 -0.326 0.000 1.323 152 Q HN 0.418 nan 8.270 nan 0.000 0.448 153 P HA -0.173 nan 4.420 nan 0.000 0.222 153 P C 0.972 178.190 177.300 -0.137 0.000 1.142 153 P CA 1.394 64.371 63.100 -0.205 0.000 0.788 153 P CB 0.330 32.040 31.700 0.016 0.000 0.767 154 S N -2.411 113.172 115.700 -0.195 0.000 2.515 154 S HA 0.135 4.605 4.470 0.000 0.000 0.231 154 S C 1.781 176.322 174.600 -0.099 0.000 0.987 154 S CA 0.803 58.935 58.200 -0.113 0.000 0.936 154 S CB -1.046 62.091 63.200 -0.105 0.000 0.766 154 S HN 0.292 nan 8.310 nan 0.000 0.528 155 G N 1.205 109.897 108.800 -0.181 0.000 2.195 155 G HA2 -0.204 3.756 3.960 0.000 0.000 0.224 155 G HA3 -0.204 3.756 3.960 0.000 0.000 0.224 155 G C -0.240 174.620 174.900 -0.066 0.000 0.990 155 G CA -0.264 44.798 45.100 -0.063 0.000 0.639 155 G HN 0.487 nan 8.290 nan 0.000 0.514 156 N N 0.853 119.471 118.700 -0.136 0.000 2.442 156 N HA 0.425 5.165 4.740 0.000 0.000 0.265 156 N C -0.261 175.202 175.510 -0.077 0.000 1.138 156 N CA 0.371 53.375 53.050 -0.078 0.000 0.956 156 N CB 1.950 40.392 38.487 -0.076 0.000 1.067 156 N HN 0.169 nan 8.380 nan 0.000 0.474 157 V N 2.245 122.169 119.914 0.016 0.000 2.540 157 V HA 0.450 4.570 4.120 0.000 0.000 0.302 157 V C 0.150 176.263 176.094 0.031 0.000 1.035 157 V CA -0.534 61.800 62.300 0.056 0.000 0.873 157 V CB 1.982 33.879 31.823 0.123 0.000 0.992 157 V HN 0.564 nan 8.190 nan 0.000 0.428 158 T N 3.412 117.978 114.554 0.020 0.000 2.893 158 T HA 0.426 4.776 4.350 0.000 0.000 0.293 158 T C -0.688 174.010 174.700 -0.003 0.000 1.027 158 T CA -0.551 61.552 62.100 0.005 0.000 0.988 158 T CB 2.114 70.984 68.868 0.002 0.000 1.043 158 T HN 0.782 nan 8.240 nan 0.000 0.461 159 E N 2.784 122.970 120.200 -0.024 0.000 2.174 159 E HA 0.584 4.934 4.350 0.000 0.000 0.282 159 E C -1.100 175.454 176.600 -0.077 0.000 0.992 159 E CA -0.476 55.901 56.400 -0.038 0.000 0.803 159 E CB 0.485 30.159 29.700 -0.043 0.000 1.090 159 E HN 0.443 nan 8.360 nan 0.000 0.396 160 L N 3.262 124.445 121.223 -0.067 0.000 2.277 160 L HA 0.342 4.682 4.340 0.000 0.000 0.254 160 L C -0.064 176.748 176.870 -0.096 0.000 1.044 160 L CA -0.943 53.844 54.840 -0.088 0.000 0.842 160 L CB 0.751 42.817 42.059 0.011 0.000 1.422 160 L HN 0.604 nan 8.230 nan 0.000 0.422 161 Y N 0.045 120.367 120.300 0.037 0.000 2.397 161 Y HA 0.359 4.909 4.550 0.000 0.000 0.292 161 Y C 1.163 177.086 175.900 0.040 0.000 1.115 161 Y CA 0.471 58.591 58.100 0.033 0.000 1.208 161 Y CB 0.433 38.905 38.460 0.020 0.000 1.046 161 Y HN 0.581 nan 8.280 nan 0.000 0.552 162 G N -1.907 107.010 108.800 0.194 0.000 2.601 162 G HA2 0.489 4.449 3.960 0.000 0.000 0.291 162 G HA3 0.489 4.449 3.960 0.000 0.000 0.291 162 G C -1.319 173.645 174.900 0.107 0.000 1.456 162 G CA -0.126 45.055 45.100 0.136 0.000 0.804 162 G HN -0.088 nan 8.290 nan 0.000 0.499 163 T N -1.758 112.853 114.554 0.095 0.000 2.652 163 T HA 0.799 5.149 4.350 0.000 0.000 0.303 163 T C -1.679 173.068 174.700 0.078 0.000 1.738 163 T CA 0.672 62.821 62.100 0.082 0.000 0.969 163 T CB 1.063 69.972 68.868 0.068 0.000 1.778 163 T HN 2.355 nan 8.240 nan 0.000 0.494 164 A N 1.275 124.137 122.820 0.069 0.000 2.574 164 A HA 0.867 5.187 4.320 0.000 0.000 0.297 164 A C -1.248 176.369 177.584 0.055 0.000 1.062 164 A CA -0.653 51.422 52.037 0.063 0.000 0.686 164 A CB 1.011 20.050 19.000 0.064 0.000 1.285 164 A HN 1.351 nan 8.150 nan 0.000 0.403 165 I N -1.367 119.235 120.570 0.054 0.000 3.074 165 I HA 0.980 5.150 4.170 0.000 0.000 0.310 165 I C 0.267 176.413 176.117 0.049 0.000 1.153 165 I CA -0.394 60.936 61.300 0.050 0.000 0.993 165 I CB 2.171 40.204 38.000 0.054 0.000 1.237 165 I HN 2.066 nan 8.210 nan 0.000 0.443 166 G N 1.847 110.674 108.800 0.046 0.000 2.422 166 G HA2 0.371 4.331 3.960 0.000 0.000 0.607 166 G HA3 0.371 4.331 3.960 0.000 0.000 0.607 166 G C -0.669 174.254 174.900 0.039 0.000 1.270 166 G CA -0.387 44.740 45.100 0.044 0.000 0.992 166 G HN 1.520 nan 8.290 nan 0.000 0.499 167 A N -0.312 122.530 122.820 0.036 0.000 2.440 167 A HA 0.677 4.997 4.320 0.000 0.000 0.251 167 A C 1.460 179.062 177.584 0.031 0.000 1.089 167 A CA 1.336 53.392 52.037 0.032 0.000 0.779 167 A CB -0.252 18.765 19.000 0.029 0.000 1.022 167 A HN 1.969 nan 8.150 nan 0.000 0.492 168 R N 0.730 121.248 120.500 0.029 0.000 4.000 168 R HA -0.236 4.104 4.340 0.000 0.000 0.362 168 R C 1.483 177.802 176.300 0.031 0.000 1.183 168 R CA 1.078 57.194 56.100 0.028 0.000 1.011 168 R CB -2.603 27.711 30.300 0.024 0.000 1.501 168 R HN 1.094 nan 8.270 nan 0.000 0.553 169 S N 0.000 115.721 115.700 0.035 0.000 2.440 169 S HA -0.285 4.185 4.470 0.000 0.000 0.238 169 S C 1.733 176.360 174.600 0.046 0.000 1.010 169 S CA 1.401 59.625 58.200 0.041 0.000 0.972 169 S CB -0.019 63.206 63.200 0.043 0.000 0.774 169 S HN 0.400 nan 8.310 nan 0.000 0.501 170 Q N 2.131 121.957 119.800 0.043 0.000 2.234 170 Q HA 0.043 4.383 4.340 0.000 0.000 0.206 170 Q C 1.973 178.005 176.000 0.054 0.000 0.980 170 Q CA 1.817 57.648 55.803 0.046 0.000 0.869 170 Q CB -1.317 27.445 28.738 0.039 0.000 0.912 170 Q HN 0.631 nan 8.270 nan 0.000 0.436 171 G N -0.132 108.698 108.800 0.049 0.000 2.453 171 G HA2 -0.198 3.763 3.960 0.000 0.000 0.215 171 G HA3 -0.198 3.763 3.960 0.000 0.000 0.215 171 G C 1.480 176.431 174.900 0.084 0.000 1.201 171 G CA 1.155 46.288 45.100 0.055 0.000 0.784 171 G HN 0.530 nan 8.290 nan 0.000 0.545 172 A N 0.541 123.403 122.820 0.070 0.000 1.940 172 A HA -0.074 4.246 4.320 0.000 0.000 0.219 172 A C 2.234 179.916 177.584 0.162 0.000 1.176 172 A CA 2.257 54.357 52.037 0.104 0.000 0.631 172 A CB -0.458 18.580 19.000 0.063 0.000 0.814 172 A HN 0.409 nan 8.150 nan 0.000 0.446 173 K N -1.110 119.357 120.400 0.111 0.000 2.097 173 K HA -0.126 4.194 4.320 0.000 0.000 0.206 173 K C 1.995 178.652 176.600 0.096 0.000 1.049 173 K CA 1.798 58.144 56.287 0.098 0.000 0.933 173 K CB -0.222 32.321 32.500 0.071 0.000 0.717 173 K HN 0.498 nan 8.250 nan 0.000 0.442 174 T N -0.227 114.386 114.554 0.099 0.000 2.812 174 T HA -0.154 4.196 4.350 0.000 0.000 0.264 174 T C 1.403 176.157 174.700 0.090 0.000 1.042 174 T CA 1.242 63.390 62.100 0.080 0.000 1.140 174 T CB -0.389 68.524 68.868 0.075 0.000 0.870 174 T HN 0.366 nan 8.240 nan 0.000 0.445 175 Y N 1.746 122.059 120.300 0.020 0.000 2.181 175 Y HA -0.075 4.475 4.550 0.000 0.000 0.288 175 Y C 1.930 177.841 175.900 0.018 0.000 1.146 175 Y CA 1.166 59.277 58.100 0.017 0.000 1.164 175 Y CB -0.489 37.981 38.460 0.017 0.000 0.982 175 Y HN 0.110 nan 8.280 nan 0.000 0.515 176 L N 0.216 121.465 121.223 0.044 0.000 2.093 176 L HA -0.175 4.165 4.340 0.000 0.000 0.208 176 L C 2.436 179.255 176.870 -0.086 0.000 1.085 176 L CA 1.756 56.570 54.840 -0.044 0.000 0.755 176 L CB -0.488 41.634 42.059 0.105 0.000 0.904 176 L HN 0.277 nan 8.230 nan 0.000 0.435 177 E N -0.407 119.774 120.200 -0.031 0.000 2.472 177 E HA -0.183 4.167 4.350 0.000 0.000 0.200 177 E C 2.194 178.754 176.600 -0.067 0.000 1.046 177 E CA 0.311 56.697 56.400 -0.023 0.000 0.871 177 E CB 0.272 29.979 29.700 0.012 0.000 0.806 177 E HN 0.178 nan 8.360 nan 0.000 0.533 178 R N -0.716 119.704 120.500 -0.133 0.000 2.142 178 R HA 0.074 4.415 4.340 0.000 0.000 0.204 178 R C 1.627 177.800 176.300 -0.212 0.000 1.059 178 R CA 1.123 57.132 56.100 -0.151 0.000 1.055 178 R CB -0.181 30.030 30.300 -0.149 0.000 0.976 178 R HN 0.075 nan 8.270 nan 0.000 0.483 179 T N 2.297 116.641 114.554 -0.351 0.000 3.085 179 T HA -0.003 4.347 4.350 0.000 0.000 0.263 179 T C 1.074 175.656 174.700 -0.198 0.000 1.127 179 T CA -0.209 61.688 62.100 -0.338 0.000 1.103 179 T CB -0.242 68.286 68.868 -0.566 0.000 0.921 179 T HN -0.009 nan 8.240 nan 0.000 0.510 184 G N 1.631 110.488 108.800 0.095 0.000 2.203 184 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 184 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 184 G C 0.176 175.059 174.900 -0.028 0.000 1.012 184 G CA 0.743 45.886 45.100 0.072 0.000 0.749 184 G HN 0.616 nan 8.290 nan 0.000 0.512 185 N N -0.145 118.482 118.700 -0.121 0.000 2.725 185 N HA 0.311 5.051 4.740 0.000 0.000 0.248 185 N C -0.866 174.515 175.510 -0.215 0.000 1.402 185 N CA -1.217 51.756 53.050 -0.129 0.000 0.766 185 N CB 1.286 39.737 38.487 -0.060 0.000 1.223 185 N HN 0.025 nan 8.380 nan 0.000 0.515 186 P HA -0.200 nan 4.420 nan 0.000 0.214 186 P C 0.483 177.733 177.300 -0.084 0.000 1.169 186 P CA 1.341 64.248 63.100 -0.322 0.000 0.908 186 P CB 0.313 31.861 31.700 -0.254 0.000 0.791 187 D N -0.355 120.043 120.400 -0.004 0.000 2.203 187 D HA -0.177 4.463 4.640 0.000 0.000 0.199 187 D C 1.952 178.313 176.300 0.102 0.000 0.997 187 D CA 1.073 55.143 54.000 0.117 0.000 0.863 187 D CB -0.208 40.616 40.800 0.040 0.000 0.928 187 D HN 0.270 nan 8.370 nan 0.000 0.458 188 E N 0.587 120.800 120.200 0.021 0.000 2.072 188 E HA -0.033 4.317 4.350 0.000 0.000 0.190 188 E C 2.405 179.022 176.600 0.029 0.000 0.982 188 E CA -0.038 56.376 56.400 0.023 0.000 0.803 188 E CB -0.343 29.356 29.700 -0.002 0.000 0.755 188 E HN 0.330 nan 8.360 nan 0.000 0.453 189 L N 0.791 122.012 121.223 -0.002 0.000 2.083 189 L HA -0.150 4.190 4.340 0.000 0.000 0.209 189 L C 2.314 179.193 176.870 0.016 0.000 1.083 189 L CA 0.866 55.710 54.840 0.007 0.000 0.752 189 L CB -0.187 41.863 42.059 -0.016 0.000 0.899 189 L HN 0.130 nan 8.230 nan 0.000 0.433 190 I N -0.377 120.194 120.570 0.001 0.000 2.163 190 I HA -0.331 3.839 4.170 0.000 0.000 0.240 190 I C 2.450 178.566 176.117 -0.002 0.000 1.081 190 I CA 1.338 62.601 61.300 -0.062 0.000 1.353 190 I CB -0.453 37.413 38.000 -0.222 0.000 1.054 190 I HN 0.229 nan 8.210 nan 0.000 0.407 191 K N 1.072 121.537 120.400 0.109 0.000 2.103 191 K HA -0.169 4.151 4.320 0.000 0.000 0.207 191 K C 2.227 178.874 176.600 0.078 0.000 1.048 191 K CA 1.568 57.931 56.287 0.126 0.000 0.930 191 K CB -0.250 32.327 32.500 0.127 0.000 0.716 191 K HN 0.327 nan 8.250 nan 0.000 0.444 192 A N 0.883 123.752 122.820 0.082 0.000 1.972 192 A HA -0.085 4.235 4.320 0.000 0.000 0.219 192 A C 2.313 179.977 177.584 0.133 0.000 1.169 192 A CA 1.884 53.995 52.037 0.124 0.000 0.635 192 A CB -0.819 18.244 19.000 0.106 0.000 0.810 192 A HN 0.445 nan 8.150 nan 0.000 0.446 193 G N -0.845 107.995 108.800 0.068 0.000 2.396 193 G HA2 0.016 3.976 3.960 0.000 0.000 0.214 193 G HA3 0.016 3.976 3.960 0.000 0.000 0.214 193 G C 1.430 176.330 174.900 -0.002 0.000 1.166 193 G CA 0.991 46.119 45.100 0.047 0.000 0.793 193 G HN 0.284 nan 8.290 nan 0.000 0.533 194 V N 0.729 120.631 119.914 -0.020 0.000 2.490 194 V HA -0.154 3.966 4.120 0.000 0.000 0.250 194 V C 2.515 178.564 176.094 -0.076 0.000 1.061 194 V CA 2.139 64.417 62.300 -0.038 0.000 1.064 194 V CB -0.269 31.550 31.823 -0.007 0.000 0.670 194 V HN 0.526 nan 8.190 nan 0.000 0.461 195 E N 0.069 120.212 120.200 -0.096 0.000 2.152 195 E HA -0.154 4.196 4.350 0.000 0.000 0.192 195 E C 2.248 178.532 176.600 -0.527 0.000 0.983 195 E CA 1.076 57.335 56.400 -0.235 0.000 0.818 195 E CB -0.159 29.448 29.700 -0.155 0.000 0.758 195 E HN 0.592 nan 8.360 nan 0.000 0.467 196 A N 0.841 123.413 122.820 -0.412 0.000 1.898 196 A HA -0.126 4.194 4.320 0.000 0.000 0.216 196 A C 2.128 179.602 177.584 -0.184 0.000 1.181 196 A CA 0.990 52.798 52.037 -0.381 0.000 0.620 196 A CB -0.453 18.624 19.000 0.129 0.000 0.819 196 A HN 0.404 nan 8.150 nan 0.000 0.442 197 I N 0.621 121.128 120.570 -0.104 0.000 2.315 197 I HA -0.193 3.977 4.170 0.000 0.000 0.248 197 I C 2.376 178.451 176.117 -0.070 0.000 1.117 197 I CA 1.819 63.086 61.300 -0.055 0.000 1.404 197 I CB -0.015 37.966 38.000 -0.031 0.000 1.071 197 I HN 0.371 nan 8.210 nan 0.000 0.419 198 S N -0.557 115.081 115.700 -0.103 0.000 2.595 198 S HA -0.164 4.306 4.470 0.000 0.000 0.235 198 S C 1.707 176.249 174.600 -0.095 0.000 0.974 198 S CA 0.581 58.729 58.200 -0.087 0.000 0.942 198 S CB -0.316 62.831 63.200 -0.088 0.000 0.766 198 S HN 0.499 nan 8.310 nan 0.000 0.536 199 Q N 1.030 120.753 119.800 -0.128 0.000 2.403 199 Q HA 0.304 4.644 4.340 0.000 0.000 0.203 199 Q C 1.038 177.019 176.000 -0.033 0.000 0.932 199 Q CA 0.344 56.089 55.803 -0.097 0.000 0.945 199 Q CB -0.038 28.618 28.738 -0.137 0.000 1.045 199 Q HN 0.521 nan 8.270 nan 0.000 0.511 200 S N -1.119 114.566 115.700 -0.026 0.000 2.701 200 S HA 0.308 4.778 4.470 0.000 0.000 0.242 200 S C 0.168 174.769 174.600 0.001 0.000 1.025 200 S CA -0.337 57.862 58.200 -0.001 0.000 1.016 200 S CB 0.525 63.730 63.200 0.009 0.000 0.977 200 S HN 0.217 nan 8.310 nan 0.000 0.546 201 L N 1.153 122.371 121.223 -0.008 0.000 2.470 201 L HA 0.421 4.761 4.340 0.000 0.000 0.243 201 L C 1.473 178.346 176.870 0.004 0.000 1.227 201 L CA 0.126 54.965 54.840 -0.001 0.000 0.824 201 L CB 0.322 42.376 42.059 -0.008 0.000 1.175 201 L HN 0.198 nan 8.230 nan 0.000 0.503 202 R N -0.973 119.531 120.500 0.008 0.000 2.721 202 R HA -0.102 4.238 4.340 0.000 0.000 0.030 202 R C 1.099 177.406 176.300 0.012 0.000 0.818 202 R CA 0.528 56.634 56.100 0.010 0.000 3.192 202 R CB -0.772 29.535 30.300 0.012 0.000 0.977 202 R HN 0.724 nan 8.270 nan 0.000 0.543 203 D N 0.775 121.185 120.400 0.017 0.000 2.106 203 D HA -0.130 4.510 4.640 0.000 0.000 0.194 203 D C 0.429 176.741 176.300 0.021 0.000 0.988 203 D CA 2.099 56.111 54.000 0.020 0.000 0.845 203 D CB 0.185 41.001 40.800 0.027 0.000 0.990 203 D HN 0.491 nan 8.370 nan 0.000 0.448 211 S N 4.389 120.076 115.700 -0.022 0.000 2.677 211 S HA 0.887 5.357 4.470 0.000 0.000 0.283 211 S C -1.295 173.290 174.600 -0.024 0.000 1.159 211 S CA -0.568 57.627 58.200 -0.008 0.000 1.001 211 S CB 0.709 63.915 63.200 0.011 0.000 1.032 211 S HN 0.520 nan 8.310 nan 0.000 0.487 212 I N 3.022 123.575 120.570 -0.029 0.000 2.689 212 I HA 0.781 4.951 4.170 0.000 0.000 0.299 212 I C -0.144 175.900 176.117 -0.121 0.000 1.059 212 I CA -0.924 60.334 61.300 -0.069 0.000 1.055 212 I CB 1.857 39.788 38.000 -0.115 0.000 1.243 212 I HN 0.726 nan 8.210 nan 0.000 0.425 213 A N 5.719 128.424 122.820 -0.193 0.000 2.449 213 A HA 0.894 5.214 4.320 0.000 0.000 0.302 213 A C -1.471 175.880 177.584 -0.388 0.000 1.048 213 A CA -0.483 51.298 52.037 -0.427 0.000 0.708 213 A CB 2.433 21.145 19.000 -0.480 0.000 1.274 213 A HN 0.707 nan 8.150 nan 0.000 0.410 214 I N 1.111 121.372 120.570 -0.516 0.000 2.894 214 I HA 0.803 4.973 4.170 0.000 0.000 0.302 214 I C -1.666 174.289 176.117 -0.270 0.000 1.188 214 I CA -0.769 60.374 61.300 -0.261 0.000 1.014 214 I CB 2.163 40.127 38.000 -0.059 0.000 1.242 214 I HN 0.793 nan 8.210 nan 0.000 0.430 215 V N 5.971 125.850 119.914 -0.058 0.000 3.012 215 V HA 1.038 5.158 4.120 0.000 0.000 0.307 215 V C -0.548 175.521 176.094 -0.041 0.000 1.166 215 V CA 0.545 62.853 62.300 0.015 0.000 0.974 215 V CB 1.740 33.673 31.823 0.185 0.000 1.040 215 V HN 1.146 nan 8.190 nan 0.000 0.428 216 G N 3.313 111.971 108.800 -0.237 0.000 2.430 216 G HA2 0.282 4.242 3.960 0.000 0.000 0.300 216 G HA3 0.282 4.242 3.960 0.000 0.000 0.300 216 G C -0.021 174.220 174.900 -1.098 0.000 1.330 216 G CA 0.101 44.737 45.100 -0.774 0.000 0.813 216 G HN 0.935 nan 8.290 nan 0.000 0.487 217 K N -1.021 118.450 120.400 -1.549 0.000 2.081 217 K HA -0.228 4.093 4.320 0.000 0.000 0.222 217 K C 0.232 176.558 176.600 -0.458 0.000 1.055 217 K CA 2.545 58.198 56.287 -1.056 0.000 0.954 217 K CB -0.054 32.127 32.500 -0.531 0.000 0.732 217 K HN 0.317 nan 8.250 nan 0.000 0.458 218 D N -0.359 119.854 120.400 -0.311 0.000 2.945 218 D HA 0.181 4.821 4.640 0.000 0.000 0.366 218 D C -1.378 174.872 176.300 -0.084 0.000 1.352 218 D CA 0.059 53.983 54.000 -0.128 0.000 0.810 218 D CB 1.369 42.134 40.800 -0.059 0.000 1.170 218 D HN 0.039 nan 8.370 nan 0.000 0.461 219 T N 1.950 116.429 114.554 -0.125 0.000 2.985 219 T HA 0.339 4.689 4.350 0.000 0.000 0.315 219 T C -2.694 171.997 174.700 -0.016 0.000 1.001 219 T CA -1.209 60.864 62.100 -0.044 0.000 1.016 219 T CB 2.704 71.564 68.868 -0.013 0.000 0.993 219 T HN -0.071 nan 8.240 nan 0.000 0.454 220 P HA 0.221 nan 4.420 nan 0.000 0.274 220 P C -0.142 177.207 177.300 0.082 0.000 1.231 220 P CA -0.678 62.469 63.100 0.078 0.000 0.790 220 P CB 0.658 32.402 31.700 0.074 0.000 0.951 221 F N 3.100 123.043 119.950 -0.011 0.000 2.569 221 F HA 0.093 4.620 4.527 0.000 0.000 0.395 221 F C 0.184 175.929 175.800 -0.092 0.000 1.028 221 F CA 0.985 58.958 58.000 -0.046 0.000 1.158 221 F CB -0.275 38.699 39.000 -0.045 0.000 1.023 221 F HN 0.268 nan 8.300 nan 0.000 0.547 222 T N 5.577 119.838 114.554 -0.487 0.000 2.900 222 T HA 0.688 5.038 4.350 0.000 0.000 0.295 222 T C -0.487 173.758 174.700 -0.758 0.000 1.044 222 T CA -0.945 60.882 62.100 -0.456 0.000 0.995 222 T CB 1.666 70.288 68.868 -0.410 0.000 1.072 222 T HN 0.455 nan 8.240 nan 0.000 0.473 223 I N 2.203 122.465 120.570 -0.513 0.000 2.377 223 I HA 0.421 4.591 4.170 0.000 0.000 0.293 223 I C -1.109 174.771 176.117 -0.395 0.000 0.987 223 I CA -1.132 59.918 61.300 -0.417 0.000 1.185 223 I CB 1.291 39.226 38.000 -0.107 0.000 1.341 223 I HN 0.604 nan 8.210 nan 0.000 0.455 224 Y N 3.632 123.885 120.300 -0.080 0.000 2.328 224 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 224 Y C -0.207 175.669 175.900 -0.040 0.000 0.960 224 Y CA -1.043 57.027 58.100 -0.051 0.000 1.134 224 Y CB 1.155 39.576 38.460 -0.065 0.000 1.166 224 Y HN 0.439 nan 8.280 nan 0.000 0.464 225 D N 0.832 121.319 120.400 0.145 0.000 2.581 225 D HA 0.511 5.151 4.640 0.000 0.000 0.232 225 D C 0.581 176.914 176.300 0.055 0.000 1.143 225 D CA 0.432 54.474 54.000 0.070 0.000 0.881 225 D CB 2.578 43.406 40.800 0.047 0.000 1.500 225 D HN 0.701 nan 8.370 nan 0.000 0.458 226 G N 2.040 110.850 108.800 0.017 0.000 2.611 226 G HA2 -0.397 3.563 3.960 0.000 0.000 0.301 226 G HA3 -0.397 3.563 3.960 0.000 0.000 0.301 226 G C 1.023 175.931 174.900 0.012 0.000 1.233 226 G CA 1.183 46.285 45.100 0.003 0.000 0.993 226 G HN 0.543 nan 8.290 nan 0.000 0.553 227 E N 0.302 120.508 120.200 0.010 0.000 2.136 227 E HA -0.041 4.309 4.350 0.000 0.000 0.202 227 E C 2.737 179.340 176.600 0.005 0.000 1.019 227 E CA 2.839 59.241 56.400 0.004 0.000 0.819 227 E CB -0.983 28.719 29.700 0.004 0.000 0.739 227 E HN 1.440 nan 8.360 nan 0.000 0.458 228 A N 0.761 123.595 122.820 0.023 0.000 2.178 228 A HA -0.038 4.282 4.320 0.000 0.000 0.218 228 A C 2.158 179.754 177.584 0.019 0.000 1.157 228 A CA 1.409 53.448 52.037 0.003 0.000 0.689 228 A CB -0.481 18.560 19.000 0.069 0.000 0.787 228 A HN 0.326 nan 8.150 nan 0.000 0.465 229 V N -4.786 115.171 119.914 0.071 0.000 3.578 229 V HA 0.524 4.644 4.120 0.000 0.000 0.290 229 V C 1.906 178.098 176.094 0.163 0.000 1.376 229 V CA 0.612 63.008 62.300 0.160 0.000 1.083 229 V CB -0.644 31.223 31.823 0.074 0.000 0.911 229 V HN 0.370 nan 8.190 nan 0.000 0.433 230 A N 2.787 125.640 122.820 0.055 0.000 1.892 230 A HA -0.218 4.102 4.320 0.000 0.000 0.218 230 A C 2.129 179.694 177.584 -0.031 0.000 1.188 230 A CA 2.357 54.397 52.037 0.006 0.000 0.631 230 A CB -0.616 18.369 19.000 -0.023 0.000 0.822 230 A HN 0.686 nan 8.150 nan 0.000 0.447 231 K N -0.877 119.452 120.400 -0.117 0.000 2.633 231 K HA -0.117 4.203 4.320 0.000 0.000 0.193 231 K C 0.394 176.735 176.600 -0.431 0.000 1.033 231 K CA 1.276 57.387 56.287 -0.293 0.000 0.980 231 K CB -0.531 31.716 32.500 -0.423 0.000 0.800 231 K HN 0.648 nan 8.250 nan 0.000 0.493 232 Y N 0.084 120.346 120.300 -0.064 0.000 2.430 232 Y HA 0.267 4.817 4.550 0.000 0.000 0.254 232 Y C 1.174 177.047 175.900 -0.045 0.000 1.088 232 Y CA -0.839 57.229 58.100 -0.054 0.000 1.267 232 Y CB 0.502 38.931 38.460 -0.053 0.000 1.204 232 Y HN -0.141 nan 8.280 nan 0.000 0.515 233 I N 0.000 120.620 120.570 0.083 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.321 61.300 0.034 0.000 1.566 233 I CB 0.000 38.008 38.000 0.012 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494