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 3f9k_1_k DATA FIRST_RESID 4 DATA SEQUENCE KIEPAQEEHE KYHSNVKELS HKFGIPNLVA RQIVNSCAQC QQKGEAIHGQ DATA SEQUENCE VNAELGTWQM DCTHLEGKII IVAVHVASGF IEAEVIPQES GRQTALFLLK DATA SEQUENCE LASRWPITHL HTDNGANFTS QEVKMVAWWI GIEQSFGVPY NPQSQGVVEA DATA SEQUENCE MNHHLKNQIS RIREQANTIE TIVLMAVHCM NFKRRGGIGD MTPSERLINM DATA SEQUENCE ITTE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.561 176.600 -0.065 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 4 K CB 0.000 32.534 32.500 0.057 0.000 1.064 5 I N -1.059 119.467 120.570 -0.073 0.000 2.617 5 I HA -0.012 4.158 4.170 -0.000 0.000 0.256 5 I C 1.353 177.376 176.117 -0.157 0.000 1.167 5 I CA 1.130 62.361 61.300 -0.115 0.000 1.469 5 I CB -0.443 37.514 38.000 -0.072 0.000 1.098 5 I HN 0.132 nan 8.210 nan 0.000 0.436 6 E N 2.065 122.194 120.200 -0.117 0.000 2.017 6 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 6 E C 0.041 176.546 176.600 -0.158 0.000 0.997 6 E CA 1.677 58.013 56.400 -0.107 0.000 0.804 6 E CB -1.769 27.895 29.700 -0.060 0.000 0.757 6 E HN 0.411 nan 8.360 nan 0.000 0.448 7 P HA -0.127 nan 4.420 nan 0.000 0.217 7 P C 1.111 178.034 177.300 -0.630 0.000 1.148 7 P CA 2.052 65.019 63.100 -0.222 0.000 0.828 7 P CB -0.062 31.601 31.700 -0.061 0.000 0.783 8 A N -0.699 121.562 122.820 -0.931 0.000 1.930 8 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 8 A C 2.379 179.737 177.584 -0.377 0.000 1.176 8 A CA 1.359 52.750 52.037 -1.076 0.000 0.632 8 A CB -1.257 17.261 19.000 -0.803 0.000 0.819 8 A HN 0.146 nan 8.150 nan 0.000 0.445 9 Q N -0.150 119.501 119.800 -0.247 0.000 2.084 9 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 9 Q C 2.005 177.958 176.000 -0.077 0.000 0.978 9 Q CA 2.003 57.732 55.803 -0.123 0.000 0.844 9 Q CB -0.149 28.525 28.738 -0.106 0.000 0.898 9 Q HN 0.843 nan 8.270 nan 0.000 0.426 10 E N -0.291 119.849 120.200 -0.101 0.000 2.208 10 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 10 E C 1.733 178.310 176.600 -0.039 0.000 0.988 10 E CA 1.147 57.507 56.400 -0.066 0.000 0.828 10 E CB -0.028 29.640 29.700 -0.053 0.000 0.763 10 E HN 0.346 nan 8.360 nan 0.000 0.478 11 E N 0.148 120.355 120.200 0.012 0.000 2.072 11 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 11 E C 1.868 178.553 176.600 0.142 0.000 0.985 11 E CA 1.743 58.255 56.400 0.187 0.000 0.801 11 E CB -0.279 29.670 29.700 0.415 0.000 0.750 11 E HN 0.543 nan 8.360 nan 0.000 0.452 12 H N -0.047 119.016 119.070 -0.012 0.000 2.395 12 H HA 0.065 4.620 4.556 -0.000 0.000 0.299 12 H C 1.938 177.072 175.328 -0.324 0.000 1.070 12 H CA 1.662 57.662 56.048 -0.080 0.000 1.356 12 H CB 0.043 29.766 29.762 -0.065 0.000 1.401 12 H HN 0.270 nan 8.280 nan 0.000 0.524 13 E N 0.172 120.284 120.200 -0.146 0.000 2.219 13 E HA -0.230 4.119 4.350 -0.000 0.000 0.198 13 E C 1.885 178.275 176.600 -0.350 0.000 0.998 13 E CA 1.183 57.437 56.400 -0.243 0.000 0.818 13 E CB 0.095 29.727 29.700 -0.113 0.000 0.741 13 E HN 0.454 nan 8.360 nan 0.000 0.477 14 K N -1.178 119.007 120.400 -0.359 0.000 2.172 14 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 14 K C 1.235 177.578 176.600 -0.429 0.000 1.040 14 K CA 0.701 56.710 56.287 -0.464 0.000 0.974 14 K CB 0.188 32.254 32.500 -0.724 0.000 0.857 14 K HN 0.109 nan 8.250 nan 0.000 0.464 15 Y N -0.902 119.378 120.300 -0.034 0.000 2.462 15 Y HA 0.225 4.775 4.550 -0.000 0.000 0.253 15 Y C -0.152 175.776 175.900 0.047 0.000 1.095 15 Y CA -0.085 58.053 58.100 0.063 0.000 1.283 15 Y CB 0.357 38.875 38.460 0.097 0.000 1.138 15 Y HN 0.145 nan 8.280 nan 0.000 0.522 16 H N -0.623 118.304 119.070 -0.239 0.000 2.886 16 H HA -0.148 4.408 4.556 -0.000 0.000 0.294 16 H C -0.006 175.153 175.328 -0.280 0.000 1.246 16 H CA 0.421 56.021 56.048 -0.746 0.000 1.142 16 H CB -1.673 27.842 29.762 -0.411 0.000 1.358 16 H HN 0.173 nan 8.280 nan 0.000 0.406 17 S N 2.163 117.909 115.700 0.077 0.000 2.702 17 S HA -0.053 4.417 4.470 -0.000 0.000 0.314 17 S C 1.253 176.039 174.600 0.309 0.000 1.244 17 S CA 0.441 58.775 58.200 0.224 0.000 1.058 17 S CB 0.456 63.830 63.200 0.290 0.000 0.783 17 S HN 0.570 nan 8.310 nan 0.000 0.503 18 N N 2.628 121.461 118.700 0.221 0.000 2.263 18 N HA 0.040 4.779 4.740 -0.000 0.000 0.239 18 N C 1.137 176.759 175.510 0.187 0.000 1.317 18 N CA -0.471 52.704 53.050 0.209 0.000 0.909 18 N CB -0.224 38.350 38.487 0.146 0.000 1.171 18 N HN 0.201 nan 8.380 nan 0.000 0.492 19 V N 0.531 120.528 119.914 0.138 0.000 2.233 19 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 19 V C 2.420 178.579 176.094 0.110 0.000 1.050 19 V CA 2.057 64.421 62.300 0.106 0.000 1.010 19 V CB -0.809 31.056 31.823 0.070 0.000 0.637 19 V HN 0.676 nan 8.190 nan 0.000 0.444 20 K N -0.404 120.049 120.400 0.089 0.000 2.103 20 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 20 K C 2.179 178.844 176.600 0.109 0.000 1.048 20 K CA 1.739 58.073 56.287 0.078 0.000 0.930 20 K CB -0.158 32.359 32.500 0.029 0.000 0.716 20 K HN 0.483 nan 8.250 nan 0.000 0.444 21 E N 1.488 121.755 120.200 0.111 0.000 2.028 21 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 21 E C 1.833 178.563 176.600 0.216 0.000 0.988 21 E CA 1.218 57.696 56.400 0.129 0.000 0.799 21 E CB -0.336 29.431 29.700 0.112 0.000 0.755 21 E HN 0.175 nan 8.360 nan 0.000 0.447 22 L N 0.159 121.537 121.223 0.257 0.000 1.990 22 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 22 L C 2.731 179.808 176.870 0.345 0.000 1.072 22 L CA 1.656 56.717 54.840 0.368 0.000 0.755 22 L CB -0.784 41.434 42.059 0.265 0.000 0.889 22 L HN 0.214 nan 8.230 nan 0.000 0.432 23 S N -1.412 114.419 115.700 0.219 0.000 2.359 23 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 23 S C 2.097 176.795 174.600 0.163 0.000 1.035 23 S CA 1.470 59.770 58.200 0.167 0.000 1.018 23 S CB -0.363 62.908 63.200 0.119 0.000 0.876 23 S HN 0.513 nan 8.310 nan 0.000 0.448 24 H N 0.996 120.108 119.070 0.070 0.000 2.299 24 H HA -0.047 4.509 4.556 -0.000 0.000 0.302 24 H C 2.258 177.578 175.328 -0.012 0.000 1.078 24 H CA 2.121 58.184 56.048 0.026 0.000 1.323 24 H CB -0.400 29.368 29.762 0.009 0.000 1.381 24 H HN 0.338 nan 8.280 nan 0.000 0.498 25 K N 0.230 120.697 120.400 0.112 0.000 2.063 25 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 25 K C 1.467 177.812 176.600 -0.425 0.000 1.048 25 K CA 1.815 57.988 56.287 -0.189 0.000 0.928 25 K CB -0.432 31.867 32.500 -0.335 0.000 0.713 25 K HN 0.239 nan 8.250 nan 0.000 0.442 26 F N -0.529 119.439 119.950 0.030 0.000 2.678 26 F HA 0.345 4.872 4.527 -0.000 0.000 0.305 26 F C 1.248 177.044 175.800 -0.008 0.000 1.090 26 F CA 0.064 58.074 58.000 0.016 0.000 1.272 26 F CB 0.733 39.754 39.000 0.036 0.000 1.060 26 F HN 0.221 nan 8.300 nan 0.000 0.576 27 G N 2.154 111.005 108.800 0.085 0.000 2.233 27 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.270 27 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.270 27 G C 0.466 175.408 174.900 0.069 0.000 1.011 27 G CA 0.551 45.672 45.100 0.036 0.000 0.762 27 G HN 0.528 nan 8.290 nan 0.000 0.511 28 I N 0.040 120.679 120.570 0.114 0.000 2.519 28 I HA 0.509 4.679 4.170 -0.000 0.000 0.287 28 I C -1.744 174.409 176.117 0.060 0.000 1.047 28 I CA -2.278 59.071 61.300 0.081 0.000 1.381 28 I CB 1.196 39.246 38.000 0.082 0.000 1.417 28 I HN -0.114 nan 8.210 nan 0.000 0.540 29 P HA 0.090 nan 4.420 nan 0.000 0.268 29 P C -0.139 177.181 177.300 0.033 0.000 1.208 29 P CA 0.196 63.313 63.100 0.030 0.000 0.777 29 P CB 0.444 32.155 31.700 0.018 0.000 0.875 30 N N 1.070 119.788 118.700 0.031 0.000 2.149 30 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 30 N C 1.406 176.930 175.510 0.023 0.000 1.019 30 N CA 0.974 54.044 53.050 0.033 0.000 0.857 30 N CB -0.543 37.962 38.487 0.029 0.000 0.997 30 N HN 0.290 nan 8.380 nan 0.000 0.426 31 L N -0.078 121.154 121.223 0.015 0.000 2.027 31 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 31 L C 1.827 178.697 176.870 -0.000 0.000 1.074 31 L CA 1.372 56.216 54.840 0.007 0.000 0.745 31 L CB -0.659 41.403 42.059 0.004 0.000 0.898 31 L HN 0.012 nan 8.230 nan 0.000 0.433 32 V N 0.349 120.263 119.914 0.000 0.000 2.392 32 V HA -0.298 3.821 4.120 -0.000 0.000 0.249 32 V C 2.833 178.915 176.094 -0.020 0.000 1.059 32 V CA 1.596 63.889 62.300 -0.012 0.000 1.051 32 V CB -1.781 30.037 31.823 -0.009 0.000 0.658 32 V HN 0.606 nan 8.190 nan 0.000 0.455 33 A N 0.115 122.935 122.820 0.001 0.000 1.877 33 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 33 A C 2.445 180.017 177.584 -0.021 0.000 1.186 33 A CA 2.061 54.101 52.037 0.004 0.000 0.620 33 A CB -0.599 18.430 19.000 0.050 0.000 0.822 33 A HN 0.457 nan 8.150 nan 0.000 0.443 34 R N -0.552 119.943 120.500 -0.007 0.000 2.105 34 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 34 R C 2.359 178.639 176.300 -0.034 0.000 1.135 34 R CA 1.800 57.893 56.100 -0.011 0.000 0.967 34 R CB -0.246 30.056 30.300 0.003 0.000 0.861 34 R HN 0.723 nan 8.270 nan 0.000 0.442 35 Q N -0.064 119.714 119.800 -0.037 0.000 2.119 35 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 35 Q C 2.141 178.095 176.000 -0.077 0.000 0.972 35 Q CA 1.497 57.273 55.803 -0.045 0.000 0.847 35 Q CB -0.030 28.686 28.738 -0.035 0.000 0.903 35 Q HN 0.402 nan 8.270 nan 0.000 0.433 36 I N -0.031 120.473 120.570 -0.110 0.000 2.163 36 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 36 I C 2.113 178.059 176.117 -0.286 0.000 1.085 36 I CA 1.023 62.213 61.300 -0.184 0.000 1.347 36 I CB -0.250 37.625 38.000 -0.207 0.000 1.044 36 I HN 0.059 nan 8.210 nan 0.000 0.408 37 V N 1.011 120.750 119.914 -0.292 0.000 2.427 37 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 37 V C 2.060 178.100 176.094 -0.089 0.000 1.051 37 V CA 1.688 63.830 62.300 -0.265 0.000 1.048 37 V CB -0.924 30.838 31.823 -0.102 0.000 0.666 37 V HN 0.449 nan 8.190 nan 0.000 0.456 38 N N 0.615 119.279 118.700 -0.061 0.000 2.223 38 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 38 N C 1.883 177.382 175.510 -0.018 0.000 1.016 38 N CA 1.705 54.742 53.050 -0.023 0.000 0.863 38 N CB -0.298 38.178 38.487 -0.019 0.000 0.983 38 N HN 0.452 nan 8.380 nan 0.000 0.429 39 S N -0.446 115.229 115.700 -0.041 0.000 2.562 39 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 39 S C 0.880 175.480 174.600 -0.000 0.000 0.975 39 S CA -0.251 57.934 58.200 -0.025 0.000 0.918 39 S CB -0.033 63.143 63.200 -0.040 0.000 0.772 39 S HN 0.386 nan 8.310 nan 0.000 0.531 40 C N 2.973 122.281 119.300 0.013 0.000 2.373 40 C HA 0.706 5.166 4.460 -0.000 0.000 0.354 40 C C 1.848 176.909 174.990 0.118 0.000 1.249 40 C CA -0.602 58.478 59.018 0.103 0.000 1.784 40 C CB -0.665 27.213 27.740 0.230 0.000 2.408 40 C HN 0.529 nan 8.230 nan 0.000 0.542 41 A N 4.273 127.157 122.820 0.107 0.000 1.865 41 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 41 A C 2.010 179.647 177.584 0.089 0.000 1.191 41 A CA 1.932 54.019 52.037 0.082 0.000 0.623 41 A CB -0.589 18.451 19.000 0.066 0.000 0.826 41 A HN 0.915 nan 8.150 nan 0.000 0.444 42 Q N -0.994 118.880 119.800 0.122 0.000 2.170 42 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 42 Q C 2.017 178.038 176.000 0.036 0.000 0.976 42 Q CA 1.673 57.507 55.803 0.051 0.000 0.858 42 Q CB -0.785 27.942 28.738 -0.017 0.000 0.907 42 Q HN 0.715 nan 8.270 nan 0.000 0.433 43 C N 0.321 119.699 119.300 0.129 0.000 2.472 43 C HA 0.036 4.496 4.460 -0.000 0.000 0.278 43 C C 0.753 175.794 174.990 0.086 0.000 1.447 43 C CA -0.559 58.537 59.018 0.129 0.000 1.773 43 C CB -0.760 27.139 27.740 0.264 0.000 1.793 43 C HN 0.400 nan 8.230 nan 0.000 0.544 44 Q N 0.580 120.422 119.800 0.071 0.000 2.361 44 Q HA 0.113 4.453 4.340 -0.000 0.000 0.276 44 Q C 0.493 176.516 176.000 0.039 0.000 1.022 44 Q CA 0.777 56.611 55.803 0.051 0.000 0.898 44 Q CB -0.005 28.759 28.738 0.043 0.000 1.246 44 Q HN 0.495 nan 8.270 nan 0.000 0.410 45 Q N 0.353 120.176 119.800 0.039 0.000 2.453 45 Q HA -0.269 4.071 4.340 -0.000 0.000 0.294 45 Q C -0.952 175.073 176.000 0.041 0.000 1.295 45 Q CA 1.002 56.827 55.803 0.037 0.000 0.853 45 Q CB -0.826 27.929 28.738 0.029 0.000 1.193 45 Q HN 0.403 nan 8.270 nan 0.000 0.461 46 K N -0.861 119.569 120.400 0.049 0.000 2.468 46 K HA 0.614 4.934 4.320 -0.000 0.000 0.252 46 K C 0.030 176.679 176.600 0.082 0.000 0.932 46 K CA -0.167 56.153 56.287 0.055 0.000 0.794 46 K CB 1.861 34.376 32.500 0.026 0.000 1.241 46 K HN 0.150 nan 8.250 nan 0.000 0.428 47 G N 0.530 109.402 108.800 0.120 0.000 2.504 47 G HA2 0.469 4.429 3.960 -0.000 0.000 0.288 47 G HA3 0.469 4.429 3.960 -0.000 0.000 0.288 47 G C -0.474 174.516 174.900 0.149 0.000 1.182 47 G CA -0.379 44.807 45.100 0.143 0.000 0.894 47 G HN 0.656 nan 8.290 nan 0.000 0.521 48 E N -0.885 119.381 120.200 0.110 0.000 2.373 48 E HA 0.612 4.961 4.350 -0.000 0.000 0.263 48 E C 0.652 177.219 176.600 -0.055 0.000 1.073 48 E CA -0.145 56.285 56.400 0.051 0.000 0.894 48 E CB 0.861 30.597 29.700 0.059 0.000 1.008 48 E HN 1.217 nan 8.360 nan 0.000 0.420 49 A N 0.482 123.143 122.820 -0.264 0.000 2.249 49 A HA 0.681 5.001 4.320 -0.000 0.000 0.281 49 A C 0.658 177.843 177.584 -0.665 0.000 1.127 49 A CA 0.164 51.742 52.037 -0.766 0.000 0.833 49 A CB -0.023 18.611 19.000 -0.610 0.000 1.140 49 A HN 1.371 nan 8.150 nan 0.000 0.502 50 I N -3.378 116.769 120.570 -0.704 0.000 2.566 50 I HA 0.674 4.844 4.170 -0.000 0.000 0.303 50 I C 0.156 175.966 176.117 -0.512 0.000 0.983 50 I CA -0.367 60.682 61.300 -0.419 0.000 1.235 50 I CB 1.305 39.175 38.000 -0.218 0.000 1.386 50 I HN 0.754 nan 8.210 nan 0.000 0.494 51 H N 2.932 121.932 119.070 -0.117 0.000 2.772 51 H HA 0.514 5.069 4.556 -0.000 0.000 0.222 51 H C 0.442 175.711 175.328 -0.099 0.000 1.135 51 H CA 0.370 56.355 56.048 -0.104 0.000 1.513 51 H CB 0.197 29.905 29.762 -0.090 0.000 1.377 51 H HN 0.735 nan 8.280 nan 0.000 0.524 52 G N -0.455 108.377 108.800 0.054 0.000 2.644 52 G HA2 0.473 4.433 3.960 -0.000 0.000 0.300 52 G HA3 0.473 4.433 3.960 -0.000 0.000 0.300 52 G C -0.843 174.029 174.900 -0.047 0.000 1.395 52 G CA -0.279 44.806 45.100 -0.023 0.000 0.964 52 G HN 0.531 nan 8.290 nan 0.000 0.511 53 Q N 1.720 121.471 119.800 -0.080 0.000 3.027 53 Q HA 0.432 4.771 4.340 -0.000 0.000 0.260 53 Q C 0.974 176.915 176.000 -0.099 0.000 1.379 53 Q CA -0.174 55.579 55.803 -0.084 0.000 1.038 53 Q CB 0.234 28.916 28.738 -0.095 0.000 1.578 53 Q HN 1.840 nan 8.270 nan 0.000 0.571 54 V N -1.488 118.379 119.914 -0.077 0.000 2.588 54 V HA 0.427 4.547 4.120 -0.000 0.000 0.329 54 V C 0.616 176.668 176.094 -0.071 0.000 1.688 54 V CA 1.028 63.283 62.300 -0.075 0.000 1.686 54 V CB -1.420 30.369 31.823 -0.057 0.000 1.383 54 V HN 0.774 nan 8.190 nan 0.000 0.492 55 N N 0.280 118.929 118.700 -0.084 0.000 2.008 55 N HA 0.637 5.377 4.740 -0.000 0.000 0.228 55 N C 0.795 176.249 175.510 -0.094 0.000 1.375 55 N CA 0.380 53.384 53.050 -0.077 0.000 0.856 55 N CB 0.466 38.914 38.487 -0.066 0.000 1.096 55 N HN 1.114 nan 8.380 nan 0.000 0.489 56 A N 0.441 123.187 122.820 -0.122 0.000 2.332 56 A HA 0.638 4.958 4.320 -0.000 0.000 0.258 56 A C 0.726 178.226 177.584 -0.141 0.000 1.087 56 A CA 0.603 52.550 52.037 -0.150 0.000 0.802 56 A CB -0.418 18.462 19.000 -0.199 0.000 1.042 56 A HN 1.002 nan 8.150 nan 0.000 0.489 57 E N 0.174 120.296 120.200 -0.130 0.000 2.373 57 E HA 0.365 4.715 4.350 -0.000 0.000 0.263 57 E C 0.785 177.346 176.600 -0.066 0.000 1.073 57 E CA 0.061 56.412 56.400 -0.082 0.000 0.894 57 E CB 0.287 29.949 29.700 -0.063 0.000 1.008 57 E HN 1.411 nan 8.360 nan 0.000 0.420 58 L N 1.677 122.902 121.223 0.003 0.000 2.187 58 L HA 0.048 4.388 4.340 -0.000 0.000 0.213 58 L C 2.034 179.026 176.870 0.204 0.000 1.100 58 L CA 2.820 57.720 54.840 0.100 0.000 0.765 58 L CB -0.257 41.850 42.059 0.080 0.000 0.904 58 L HN 0.677 nan 8.230 nan 0.000 0.437 59 G N -1.561 107.331 108.800 0.152 0.000 3.284 59 G HA2 0.082 4.041 3.960 -0.000 0.000 0.236 59 G HA3 0.082 4.041 3.960 -0.000 0.000 0.236 59 G C 0.202 175.293 174.900 0.318 0.000 1.158 59 G CA 0.124 45.381 45.100 0.263 0.000 0.774 59 G HN 0.329 nan 8.290 nan 0.000 0.545 60 T N 1.189 115.810 114.554 0.112 0.000 2.728 60 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 60 T C -1.104 173.571 174.700 -0.041 0.000 0.940 60 T CA -0.075 62.083 62.100 0.096 0.000 1.013 60 T CB 0.770 69.607 68.868 -0.052 0.000 0.912 60 T HN 0.268 nan 8.240 nan 0.000 0.484 61 W N 1.818 123.173 121.300 0.092 0.000 2.844 61 W HA 0.529 5.189 4.660 -0.000 0.000 0.340 61 W C -0.013 176.551 176.519 0.074 0.000 1.093 61 W CA -0.865 56.527 57.345 0.079 0.000 1.212 61 W CB 1.419 30.939 29.460 0.099 0.000 1.422 61 W HN 0.435 nan 8.180 nan 0.000 0.515 62 Q N 2.543 122.522 119.800 0.298 0.000 2.365 62 Q HA 0.700 5.039 4.340 -0.000 0.000 0.269 62 Q C -1.023 175.097 176.000 0.201 0.000 1.061 62 Q CA -1.134 54.793 55.803 0.206 0.000 0.816 62 Q CB 3.197 32.040 28.738 0.175 0.000 1.325 62 Q HN 0.502 nan 8.270 nan 0.000 0.446 63 M N 1.731 121.369 119.600 0.062 0.000 2.457 63 M HA 0.481 4.961 4.480 -0.000 0.000 0.300 63 M C -1.967 174.257 176.300 -0.128 0.000 1.141 63 M CA -0.300 55.042 55.300 0.070 0.000 0.901 63 M CB 2.042 34.715 32.600 0.123 0.000 1.687 63 M HN 0.690 nan 8.290 nan 0.000 0.449 64 D N 1.593 122.062 120.400 0.115 0.000 2.665 64 D HA 0.554 5.194 4.640 -0.000 0.000 0.287 64 D C -1.983 174.496 176.300 0.298 0.000 1.266 64 D CA -0.157 53.965 54.000 0.203 0.000 0.830 64 D CB 2.258 43.124 40.800 0.110 0.000 1.356 64 D HN 0.733 nan 8.370 nan 0.000 0.437 65 C N 0.362 119.816 119.300 0.258 0.000 2.455 65 C HA 0.880 5.339 4.460 -0.000 0.000 0.320 65 C C -0.092 174.857 174.990 -0.068 0.000 1.226 65 C CA -0.362 58.677 59.018 0.035 0.000 1.569 65 C CB 1.179 28.897 27.740 -0.037 0.000 2.200 65 C HN 0.520 nan 8.230 nan 0.000 0.491 66 T N 0.926 115.361 114.554 -0.197 0.000 2.901 66 T HA 0.624 4.974 4.350 -0.000 0.000 0.293 66 T C -1.463 173.008 174.700 -0.382 0.000 1.084 66 T CA -0.349 61.650 62.100 -0.168 0.000 1.008 66 T CB 0.840 69.693 68.868 -0.025 0.000 1.170 66 T HN 0.791 nan 8.240 nan 0.000 0.509 67 H N 1.199 120.277 119.070 0.014 0.000 2.622 67 H HA 0.787 5.342 4.556 -0.000 0.000 0.363 67 H C -0.757 174.572 175.328 0.002 0.000 1.151 67 H CA -0.780 55.270 56.048 0.004 0.000 1.184 67 H CB 1.645 31.409 29.762 0.003 0.000 1.643 67 H HN 0.350 nan 8.280 nan 0.000 0.531 68 L N 1.882 123.167 121.223 0.103 0.000 2.562 68 L HA 0.219 4.559 4.340 -0.000 0.000 0.266 68 L C -0.677 176.219 176.870 0.044 0.000 0.949 68 L CA -0.484 54.389 54.840 0.055 0.000 0.879 68 L CB 1.324 43.397 42.059 0.022 0.000 1.278 68 L HN 0.936 nan 8.230 nan 0.000 0.404 69 E N 3.179 123.400 120.200 0.035 0.000 2.269 69 E HA -0.261 4.088 4.350 -0.000 0.000 0.223 69 E C 0.957 177.574 176.600 0.028 0.000 1.244 69 E CA 0.727 57.142 56.400 0.024 0.000 0.713 69 E CB -1.136 28.574 29.700 0.016 0.000 1.178 69 E HN 1.149 nan 8.360 nan 0.000 0.370 70 G N -0.306 108.518 108.800 0.040 0.000 2.166 70 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.260 70 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.260 70 G C 0.177 175.109 174.900 0.053 0.000 0.986 70 G CA 1.080 46.204 45.100 0.040 0.000 0.683 70 G HN 0.210 nan 8.290 nan 0.000 0.527 71 K N -0.292 120.141 120.400 0.056 0.000 2.156 71 K HA 0.750 5.070 4.320 -0.000 0.000 0.254 71 K C 0.417 177.040 176.600 0.038 0.000 0.950 71 K CA -0.760 55.550 56.287 0.038 0.000 0.849 71 K CB 1.120 33.627 32.500 0.012 0.000 1.100 71 K HN 0.188 nan 8.250 nan 0.000 0.434 72 I N 4.254 124.822 120.570 -0.002 0.000 2.304 72 I HA 0.315 4.484 4.170 -0.000 0.000 0.291 72 I C -0.306 175.724 176.117 -0.144 0.000 1.018 72 I CA -0.385 60.855 61.300 -0.101 0.000 1.260 72 I CB 0.604 38.559 38.000 -0.075 0.000 1.390 72 I HN 0.315 nan 8.210 nan 0.000 0.475 73 I N 7.372 127.825 120.570 -0.195 0.000 2.339 73 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 73 I C -0.132 175.868 176.117 -0.196 0.000 0.994 73 I CA -0.492 60.710 61.300 -0.162 0.000 1.191 73 I CB 1.784 39.722 38.000 -0.103 0.000 1.343 73 I HN 0.511 nan 8.210 nan 0.000 0.458 74 I N 7.306 127.715 120.570 -0.268 0.000 2.396 74 I HA 0.458 4.627 4.170 -0.000 0.000 0.292 74 I C -0.847 175.106 176.117 -0.273 0.000 0.999 74 I CA -0.399 60.708 61.300 -0.323 0.000 1.310 74 I CB 1.176 38.821 38.000 -0.591 0.000 1.404 74 I HN 0.245 nan 8.210 nan 0.000 0.496 75 V N 6.875 126.784 119.914 -0.007 0.000 2.709 75 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 75 V C -0.412 175.890 176.094 0.347 0.000 1.062 75 V CA -0.566 61.828 62.300 0.158 0.000 0.901 75 V CB 1.596 33.484 31.823 0.109 0.000 1.003 75 V HN 0.822 nan 8.190 nan 0.000 0.425 76 A N 4.055 127.155 122.820 0.466 0.000 2.356 76 A HA 0.909 5.229 4.320 -0.000 0.000 0.310 76 A C -1.124 176.751 177.584 0.486 0.000 1.075 76 A CA -0.563 51.782 52.037 0.514 0.000 0.746 76 A CB 1.814 21.146 19.000 0.553 0.000 1.221 76 A HN 0.739 nan 8.150 nan 0.000 0.443 77 V N 3.123 123.270 119.914 0.387 0.000 2.448 77 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 77 V C 0.179 176.206 176.094 -0.111 0.000 1.025 77 V CA -0.611 61.780 62.300 0.152 0.000 0.859 77 V CB 1.540 33.391 31.823 0.046 0.000 0.988 77 V HN 0.958 nan 8.190 nan 0.000 0.431 78 H N 4.163 122.789 119.070 -0.739 0.000 3.089 78 H HA 0.177 4.733 4.556 -0.000 0.000 0.262 78 H C 0.804 175.774 175.328 -0.598 0.000 1.160 78 H CA -0.135 55.120 56.048 -1.323 0.000 1.482 78 H CB 1.454 30.238 29.762 -1.631 0.000 1.511 78 H HN 0.545 nan 8.280 nan 0.000 0.483 79 V N 5.335 124.810 119.914 -0.732 0.000 2.282 79 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 79 V C 2.673 178.499 176.094 -0.447 0.000 1.057 79 V CA 2.212 64.249 62.300 -0.437 0.000 1.032 79 V CB -1.019 30.630 31.823 -0.290 0.000 0.645 79 V HN 0.864 nan 8.190 nan 0.000 0.447 80 A N -0.023 122.390 122.820 -0.677 0.000 2.019 80 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 80 A C 2.367 179.818 177.584 -0.223 0.000 1.164 80 A CA 2.287 54.082 52.037 -0.403 0.000 0.644 80 A CB -0.356 18.422 19.000 -0.371 0.000 0.805 80 A HN 0.732 nan 8.150 nan 0.000 0.449 81 S N -3.870 111.723 115.700 -0.180 0.000 2.593 81 S HA 0.422 4.892 4.470 -0.000 0.000 0.235 81 S C 1.382 175.963 174.600 -0.032 0.000 1.059 81 S CA 1.162 59.351 58.200 -0.018 0.000 0.953 81 S CB 0.101 63.353 63.200 0.087 0.000 0.897 81 S HN 1.900 nan 8.310 nan 0.000 0.507 82 G N 1.217 109.964 108.800 -0.088 0.000 2.148 82 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 82 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 82 G C -0.128 174.726 174.900 -0.077 0.000 0.981 82 G CA 0.121 45.158 45.100 -0.105 0.000 0.670 82 G HN 0.683 nan 8.290 nan 0.000 0.528 83 F N 1.896 121.726 119.950 -0.199 0.000 2.529 83 F HA 0.578 5.105 4.527 -0.000 0.000 0.365 83 F C 0.862 176.593 175.800 -0.116 0.000 1.102 83 F CA -0.088 57.789 58.000 -0.206 0.000 1.271 83 F CB 0.363 39.158 39.000 -0.340 0.000 1.120 83 F HN 0.379 nan 8.300 nan 0.000 0.579 84 I N 2.883 123.136 120.570 -0.528 0.000 2.740 84 I HA 0.600 4.770 4.170 -0.000 0.000 0.303 84 I C -1.395 174.645 176.117 -0.130 0.000 1.044 84 I CA -0.782 60.426 61.300 -0.153 0.000 1.064 84 I CB 2.297 40.256 38.000 -0.069 0.000 1.249 84 I HN 0.420 nan 8.210 nan 0.000 0.433 85 E N 3.684 124.030 120.200 0.242 0.000 2.248 85 E HA 0.763 5.113 4.350 -0.000 0.000 0.267 85 E C -1.234 175.610 176.600 0.407 0.000 0.877 85 E CA -0.959 55.649 56.400 0.347 0.000 0.759 85 E CB 2.468 32.446 29.700 0.463 0.000 1.182 85 E HN 0.893 nan 8.360 nan 0.000 0.418 86 A N 2.534 125.543 122.820 0.315 0.000 2.572 86 A HA 0.704 5.024 4.320 -0.000 0.000 0.295 86 A C -1.133 176.516 177.584 0.108 0.000 1.072 86 A CA -0.592 51.550 52.037 0.175 0.000 0.691 86 A CB 2.242 21.293 19.000 0.084 0.000 1.291 86 A HN 0.608 nan 8.150 nan 0.000 0.404 87 E N 0.497 120.654 120.200 -0.073 0.000 2.380 87 E HA 0.491 4.841 4.350 -0.000 0.000 0.281 87 E C -1.826 174.691 176.600 -0.137 0.000 0.999 87 E CA -0.609 55.752 56.400 -0.066 0.000 0.800 87 E CB 2.103 31.785 29.700 -0.029 0.000 1.228 87 E HN 0.522 nan 8.360 nan 0.000 0.436 88 V N 4.763 124.635 119.914 -0.070 0.000 2.488 88 V HA 0.313 4.433 4.120 -0.000 0.000 0.277 88 V C 0.376 176.424 176.094 -0.077 0.000 1.046 88 V CA -0.170 62.086 62.300 -0.073 0.000 0.986 88 V CB 0.442 32.245 31.823 -0.034 0.000 0.989 88 V HN 0.459 nan 8.190 nan 0.000 0.475 89 I N 4.007 124.519 120.570 -0.097 0.000 2.493 89 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 89 I C -1.517 174.572 176.117 -0.047 0.000 0.998 89 I CA -2.307 58.948 61.300 -0.075 0.000 1.137 89 I CB 1.957 39.893 38.000 -0.106 0.000 1.310 89 I HN 0.327 nan 8.210 nan 0.000 0.445 90 P HA -0.122 nan 4.420 nan 0.000 0.214 90 P C -0.084 177.206 177.300 -0.016 0.000 1.163 90 P CA 1.619 64.709 63.100 -0.017 0.000 0.883 90 P CB 0.155 31.848 31.700 -0.012 0.000 0.788 91 Q N -1.528 118.258 119.800 -0.023 0.000 2.413 91 Q HA 0.355 4.695 4.340 -0.000 0.000 0.276 91 Q C -0.249 175.725 176.000 -0.043 0.000 1.099 91 Q CA -0.528 55.262 55.803 -0.022 0.000 0.814 91 Q CB 1.307 30.032 28.738 -0.020 0.000 1.379 91 Q HN -0.040 nan 8.270 nan 0.000 0.436 92 E N 0.896 121.073 120.200 -0.038 0.000 2.705 92 E HA 0.079 4.429 4.350 -0.000 0.000 0.272 92 E C -0.683 175.855 176.600 -0.104 0.000 1.528 92 E CA -0.248 56.107 56.400 -0.076 0.000 1.750 92 E CB -0.065 29.619 29.700 -0.027 0.000 1.439 92 E HN 0.565 nan 8.360 nan 0.000 0.449 93 S N -1.801 113.848 115.700 -0.085 0.000 2.632 93 S HA 0.340 4.810 4.470 -0.000 0.000 0.271 93 S C 1.424 175.968 174.600 -0.093 0.000 1.260 93 S CA -0.432 57.723 58.200 -0.076 0.000 1.010 93 S CB 1.703 64.876 63.200 -0.045 0.000 0.965 93 S HN 0.216 nan 8.310 nan 0.000 0.534 94 G N 1.052 109.807 108.800 -0.075 0.000 2.440 94 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 94 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 94 G C 1.430 176.319 174.900 -0.018 0.000 1.154 94 G CA 0.931 45.998 45.100 -0.055 0.000 0.767 94 G HN 0.853 nan 8.290 nan 0.000 0.552 95 R N -0.464 120.028 120.500 -0.014 0.000 2.070 95 R HA -0.094 4.246 4.340 -0.000 0.000 0.233 95 R C 2.643 178.953 176.300 0.015 0.000 1.137 95 R CA 1.577 57.679 56.100 0.003 0.000 0.945 95 R CB -0.346 29.952 30.300 -0.004 0.000 0.845 95 R HN 0.192 nan 8.270 nan 0.000 0.430 96 Q N 0.097 119.897 119.800 0.000 0.000 2.133 96 Q HA -0.167 4.173 4.340 -0.000 0.000 0.208 96 Q C 2.112 178.145 176.000 0.056 0.000 0.991 96 Q CA 2.442 58.253 55.803 0.012 0.000 0.867 96 Q CB -0.657 28.067 28.738 -0.024 0.000 0.911 96 Q HN 0.459 nan 8.270 nan 0.000 0.417 97 T N 1.135 115.708 114.554 0.032 0.000 2.674 97 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 97 T C 1.847 176.658 174.700 0.186 0.000 1.039 97 T CA 1.666 63.831 62.100 0.110 0.000 1.150 97 T CB -0.410 68.453 68.868 -0.008 0.000 0.864 97 T HN 0.450 nan 8.240 nan 0.000 0.427 98 A N 1.671 124.562 122.820 0.118 0.000 1.917 98 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 98 A C 2.227 179.869 177.584 0.096 0.000 1.182 98 A CA 1.262 53.364 52.037 0.108 0.000 0.633 98 A CB -0.837 18.206 19.000 0.073 0.000 0.819 98 A HN 0.322 nan 8.150 nan 0.000 0.448 99 L N -1.845 119.434 121.223 0.093 0.000 2.017 99 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 99 L C 2.355 179.304 176.870 0.131 0.000 1.073 99 L CA 1.899 56.790 54.840 0.084 0.000 0.745 99 L CB -1.732 40.374 42.059 0.077 0.000 0.894 99 L HN 0.518 nan 8.230 nan 0.000 0.432 100 F N -0.027 119.941 119.950 0.030 0.000 2.095 100 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 100 F C 2.503 178.326 175.800 0.039 0.000 1.104 100 F CA 1.327 59.353 58.000 0.043 0.000 1.232 100 F CB -0.417 38.623 39.000 0.067 0.000 0.987 100 F HN -0.034 nan 8.300 nan 0.000 0.475 101 L N -0.321 120.917 121.223 0.025 0.000 2.012 101 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 101 L C 2.488 179.285 176.870 -0.122 0.000 1.073 101 L CA 1.682 56.472 54.840 -0.084 0.000 0.748 101 L CB -0.615 41.480 42.059 0.059 0.000 0.891 101 L HN 0.256 nan 8.230 nan 0.000 0.431 102 L N -0.373 120.823 121.223 -0.045 0.000 2.079 102 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 102 L C 2.695 179.514 176.870 -0.086 0.000 1.081 102 L CA 1.442 56.258 54.840 -0.040 0.000 0.752 102 L CB -0.380 41.663 42.059 -0.028 0.000 0.896 102 L HN 0.278 nan 8.230 nan 0.000 0.433 103 K N -0.385 119.946 120.400 -0.116 0.000 2.002 103 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 103 K C 2.040 178.511 176.600 -0.215 0.000 1.048 103 K CA 1.209 57.415 56.287 -0.136 0.000 0.930 103 K CB -0.385 32.056 32.500 -0.099 0.000 0.714 103 K HN 0.065 nan 8.250 nan 0.000 0.438 104 L N 1.256 122.276 121.223 -0.339 0.000 1.990 104 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 104 L C 2.290 178.994 176.870 -0.277 0.000 1.072 104 L CA 1.954 56.576 54.840 -0.363 0.000 0.755 104 L CB -0.667 41.044 42.059 -0.579 0.000 0.889 104 L HN 0.196 nan 8.230 nan 0.000 0.432 105 A N -1.709 120.977 122.820 -0.222 0.000 2.121 105 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 105 A C 2.319 179.839 177.584 -0.107 0.000 1.154 105 A CA 1.403 53.360 52.037 -0.134 0.000 0.679 105 A CB -0.794 18.173 19.000 -0.055 0.000 0.795 105 A HN 0.604 nan 8.150 nan 0.000 0.458 106 S N -1.318 114.298 115.700 -0.139 0.000 2.562 106 S HA 0.089 4.559 4.470 -0.000 0.000 0.221 106 S C 1.612 176.072 174.600 -0.235 0.000 0.975 106 S CA 0.533 58.655 58.200 -0.130 0.000 0.918 106 S CB -0.044 63.096 63.200 -0.101 0.000 0.772 106 S HN 0.646 nan 8.310 nan 0.000 0.531 107 R N -1.167 119.099 120.500 -0.390 0.000 2.243 107 R HA 0.332 4.672 4.340 -0.000 0.000 0.193 107 R C -0.514 175.371 176.300 -0.692 0.000 0.933 107 R CA 0.101 55.767 56.100 -0.723 0.000 1.105 107 R CB 0.301 29.850 30.300 -1.251 0.000 1.169 107 R HN 0.405 nan 8.270 nan 0.000 0.599 108 W N 2.793 124.029 121.300 -0.106 0.000 2.689 108 W HA 0.425 5.085 4.660 -0.000 0.000 0.340 108 W C -2.196 174.302 176.519 -0.035 0.000 1.060 108 W CA -2.623 54.690 57.345 -0.053 0.000 1.218 108 W CB 0.702 30.163 29.460 0.001 0.000 1.410 108 W HN -0.185 nan 8.180 nan 0.000 0.528 109 P HA 0.190 nan 4.420 nan 0.000 0.271 109 P C -0.626 176.844 177.300 0.284 0.000 1.226 109 P CA 0.496 63.720 63.100 0.206 0.000 0.765 109 P CB 0.934 32.741 31.700 0.179 0.000 0.835 110 I N 2.639 123.305 120.570 0.161 0.000 2.439 110 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 110 I C 1.005 177.207 176.117 0.142 0.000 1.021 110 I CA -0.423 60.987 61.300 0.184 0.000 1.091 110 I CB 2.045 40.047 38.000 0.003 0.000 1.242 110 I HN 0.206 nan 8.210 nan 0.000 0.439 111 T N 2.318 116.991 114.554 0.198 0.000 3.004 111 T HA 0.015 4.365 4.350 -0.000 0.000 0.243 111 T C -0.005 174.801 174.700 0.176 0.000 1.020 111 T CA 0.923 63.111 62.100 0.147 0.000 1.145 111 T CB 0.006 68.957 68.868 0.138 0.000 0.876 111 T HN 0.587 nan 8.240 nan 0.000 0.449 112 H N 0.145 119.278 119.070 0.106 0.000 2.782 112 H HA 0.631 5.186 4.556 -0.000 0.000 0.347 112 H C -1.590 173.807 175.328 0.115 0.000 1.038 112 H CA -0.790 55.302 56.048 0.073 0.000 1.255 112 H CB 0.867 30.652 29.762 0.038 0.000 1.623 112 H HN 0.051 nan 8.280 nan 0.000 0.525 113 L N 5.612 126.610 121.223 -0.375 0.000 2.349 113 L HA 0.374 4.714 4.340 -0.000 0.000 0.278 113 L C -1.310 175.320 176.870 -0.400 0.000 0.996 113 L CA -0.760 53.952 54.840 -0.214 0.000 0.825 113 L CB 0.884 42.875 42.059 -0.113 0.000 1.243 113 L HN 0.842 nan 8.230 nan 0.000 0.412 114 H N 2.623 121.518 119.070 -0.291 0.000 2.505 114 H HA 0.613 5.169 4.556 -0.000 0.000 0.338 114 H C -0.453 174.771 175.328 -0.174 0.000 1.057 114 H CA -0.051 55.835 56.048 -0.269 0.000 1.202 114 H CB 1.559 31.282 29.762 -0.066 0.000 1.466 114 H HN 0.686 nan 8.280 nan 0.000 0.499 115 T N 0.907 115.126 114.554 -0.557 0.000 2.838 115 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 115 T C -0.211 174.340 174.700 -0.249 0.000 1.113 115 T CA -0.994 60.846 62.100 -0.433 0.000 1.008 115 T CB 1.469 69.877 68.868 -0.766 0.000 1.259 115 T HN 0.537 nan 8.240 nan 0.000 0.520 116 D N 0.199 120.559 120.400 -0.067 0.000 2.376 116 D HA 0.188 4.828 4.640 -0.000 0.000 0.268 116 D C 0.334 176.760 176.300 0.209 0.000 1.252 116 D CA -0.587 53.486 54.000 0.121 0.000 1.041 116 D CB -0.170 40.735 40.800 0.175 0.000 1.109 116 D HN 0.611 nan 8.370 nan 0.000 0.552 117 N N -1.877 116.938 118.700 0.192 0.000 2.314 117 N HA 0.239 4.979 4.740 -0.000 0.000 0.200 117 N C 0.318 175.905 175.510 0.129 0.000 1.135 117 N CA -0.063 53.066 53.050 0.131 0.000 0.835 117 N CB 0.484 39.010 38.487 0.065 0.000 0.989 117 N HN 0.537 nan 8.380 nan 0.000 0.478 118 G N 0.327 109.284 108.800 0.262 0.000 2.187 118 G HA2 0.098 4.058 3.960 -0.000 0.000 0.239 118 G HA3 0.098 4.058 3.960 -0.000 0.000 0.239 118 G C 1.198 176.135 174.900 0.062 0.000 1.200 118 G CA 0.161 45.373 45.100 0.187 0.000 0.888 118 G HN 0.266 nan 8.290 nan 0.000 0.482 119 A N 3.100 125.911 122.820 -0.015 0.000 1.940 119 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 119 A C 2.418 179.952 177.584 -0.083 0.000 1.190 119 A CA 2.216 54.221 52.037 -0.054 0.000 0.647 119 A CB -0.455 18.515 19.000 -0.050 0.000 0.821 119 A HN 0.878 nan 8.150 nan 0.000 0.457 120 N N -0.781 117.819 118.700 -0.166 0.000 2.223 120 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 120 N C 1.353 176.752 175.510 -0.184 0.000 1.016 120 N CA 1.823 54.728 53.050 -0.241 0.000 0.863 120 N CB -0.772 37.466 38.487 -0.415 0.000 0.983 120 N HN 0.438 nan 8.380 nan 0.000 0.429 121 F N 1.609 121.603 119.950 0.074 0.000 2.293 121 F HA 0.065 4.592 4.527 -0.000 0.000 0.297 121 F C 2.506 178.407 175.800 0.169 0.000 1.089 121 F CA 1.375 59.473 58.000 0.163 0.000 1.377 121 F CB -0.948 38.186 39.000 0.224 0.000 1.051 121 F HN 0.181 nan 8.300 nan 0.000 0.511 122 T N -2.444 112.149 114.554 0.066 0.000 3.129 122 T HA 0.081 4.431 4.350 -0.000 0.000 0.251 122 T C 1.010 175.651 174.700 -0.099 0.000 1.117 122 T CA 0.243 62.166 62.100 -0.296 0.000 1.034 122 T CB -0.904 67.653 68.868 -0.519 0.000 0.968 122 T HN 0.160 nan 8.240 nan 0.000 0.526 123 S N 0.735 116.432 115.700 -0.005 0.000 2.587 123 S HA 0.080 4.550 4.470 -0.000 0.000 0.260 123 S C 1.315 175.935 174.600 0.033 0.000 1.353 123 S CA -0.257 57.942 58.200 -0.001 0.000 0.995 123 S CB 0.988 64.185 63.200 -0.004 0.000 0.912 123 S HN 0.270 nan 8.310 nan 0.000 0.568 124 Q N 0.739 120.551 119.800 0.019 0.000 2.049 124 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 124 Q C 1.838 177.870 176.000 0.053 0.000 0.971 124 Q CA 2.130 57.951 55.803 0.030 0.000 0.833 124 Q CB -0.626 28.117 28.738 0.007 0.000 0.896 124 Q HN 0.890 nan 8.270 nan 0.000 0.434 125 E N -0.742 119.484 120.200 0.044 0.000 2.097 125 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 125 E C 1.951 178.605 176.600 0.090 0.000 1.000 125 E CA 1.646 58.077 56.400 0.052 0.000 0.804 125 E CB -0.308 29.412 29.700 0.033 0.000 0.740 125 E HN 0.191 nan 8.360 nan 0.000 0.454 126 V N 0.989 120.969 119.914 0.111 0.000 2.307 126 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 126 V C 2.055 178.262 176.094 0.188 0.000 1.045 126 V CA 1.703 64.100 62.300 0.161 0.000 1.024 126 V CB -0.397 31.550 31.823 0.208 0.000 0.651 126 V HN 0.210 nan 8.190 nan 0.000 0.449 127 K N -0.832 119.680 120.400 0.186 0.000 2.074 127 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 127 K C 2.234 178.974 176.600 0.234 0.000 1.048 127 K CA 1.525 57.935 56.287 0.205 0.000 0.926 127 K CB -0.273 32.324 32.500 0.162 0.000 0.713 127 K HN 0.278 nan 8.250 nan 0.000 0.444 128 M N 0.449 120.169 119.600 0.200 0.000 2.065 128 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 128 M C 2.365 178.887 176.300 0.369 0.000 1.069 128 M CA 1.404 56.861 55.300 0.260 0.000 1.110 128 M CB -0.946 31.746 32.600 0.154 0.000 1.328 128 M HN -0.063 nan 8.290 nan 0.000 0.405 129 V N 0.518 120.583 119.914 0.252 0.000 2.287 129 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 129 V C 2.687 178.942 176.094 0.269 0.000 1.053 129 V CA 1.952 64.398 62.300 0.243 0.000 1.027 129 V CB -1.448 30.465 31.823 0.150 0.000 0.646 129 V HN 0.521 nan 8.190 nan 0.000 0.447 130 A N -0.847 122.110 122.820 0.227 0.000 1.908 130 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 130 A C 1.971 179.674 177.584 0.198 0.000 1.181 130 A CA 2.261 54.405 52.037 0.178 0.000 0.627 130 A CB -1.002 18.095 19.000 0.162 0.000 0.818 130 A HN 0.779 nan 8.150 nan 0.000 0.445 131 W N -0.991 120.382 121.300 0.122 0.000 2.355 131 W HA -0.165 4.495 4.660 -0.000 0.000 0.309 131 W C 2.015 178.611 176.519 0.128 0.000 1.206 131 W CA 1.755 59.165 57.345 0.109 0.000 1.284 131 W CB -0.588 28.940 29.460 0.112 0.000 1.145 131 W HN 0.463 nan 8.180 nan 0.000 0.502 132 W N 0.720 121.955 121.300 -0.109 0.000 2.355 132 W HA -0.158 4.502 4.660 -0.000 0.000 0.309 132 W C 1.996 178.290 176.519 -0.375 0.000 1.206 132 W CA 2.397 59.489 57.345 -0.422 0.000 1.284 132 W CB -0.672 28.772 29.460 -0.026 0.000 1.145 132 W HN -0.166 nan 8.180 nan 0.000 0.502 133 I N 0.749 121.288 120.570 -0.051 0.000 2.761 133 I HA 0.123 4.292 4.170 -0.000 0.000 0.261 133 I C 1.586 177.552 176.117 -0.251 0.000 1.198 133 I CA 1.493 62.684 61.300 -0.182 0.000 1.482 133 I CB -0.741 37.280 38.000 0.035 0.000 1.100 133 I HN 0.207 nan 8.210 nan 0.000 0.445 134 G N 1.697 110.357 108.800 -0.233 0.000 2.452 134 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.275 134 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.275 134 G C -0.147 174.711 174.900 -0.071 0.000 1.131 134 G CA -0.350 44.635 45.100 -0.191 0.000 1.031 134 G HN 0.261 nan 8.290 nan 0.000 0.511 135 I N -0.034 120.525 120.570 -0.017 0.000 2.433 135 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 135 I C 0.561 176.687 176.117 0.015 0.000 1.001 135 I CA -0.878 60.428 61.300 0.010 0.000 1.119 135 I CB 1.935 39.943 38.000 0.013 0.000 1.289 135 I HN 0.306 nan 8.210 nan 0.000 0.438 136 E N 6.599 126.810 120.200 0.019 0.000 2.257 136 E HA 0.125 4.475 4.350 -0.000 0.000 0.278 136 E C -0.833 175.674 176.600 -0.155 0.000 1.049 136 E CA -0.327 56.074 56.400 0.001 0.000 0.876 136 E CB 0.726 30.485 29.700 0.098 0.000 1.035 136 E HN 0.501 nan 8.360 nan 0.000 0.419 137 Q N 2.170 121.861 119.800 -0.183 0.000 2.235 137 Q HA 0.358 4.698 4.340 -0.000 0.000 0.250 137 Q C -1.008 174.660 176.000 -0.552 0.000 0.909 137 Q CA -0.452 55.092 55.803 -0.432 0.000 0.910 137 Q CB 1.992 30.493 28.738 -0.394 0.000 1.223 137 Q HN 0.369 nan 8.270 nan 0.000 0.432 138 S N 1.734 116.979 115.700 -0.758 0.000 2.571 138 S HA 0.592 5.062 4.470 -0.000 0.000 0.284 138 S C -1.409 172.585 174.600 -1.009 0.000 1.128 138 S CA -0.634 57.244 58.200 -0.535 0.000 0.970 138 S CB 0.642 63.940 63.200 0.162 0.000 1.039 138 S HN 0.360 nan 8.310 nan 0.000 0.485 139 F N 1.861 121.633 119.950 -0.296 0.000 2.467 139 F HA 0.668 5.195 4.527 -0.000 0.000 0.336 139 F C 1.181 176.788 175.800 -0.322 0.000 1.123 139 F CA -0.043 57.743 58.000 -0.356 0.000 0.964 139 F CB 1.130 40.050 39.000 -0.134 0.000 1.136 139 F HN 0.896 nan 8.300 nan 0.000 0.447 140 G N 1.247 109.917 108.800 -0.217 0.000 2.582 140 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.288 140 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.288 140 G C -0.310 174.538 174.900 -0.088 0.000 1.247 140 G CA -0.370 44.731 45.100 0.002 0.000 0.972 140 G HN 1.134 nan 8.290 nan 0.000 0.557 141 V N 0.172 120.179 119.914 0.156 0.000 2.843 141 V HA 0.534 4.654 4.120 -0.000 0.000 0.305 141 V C -1.054 175.080 176.094 0.066 0.000 1.065 141 V CA -0.529 61.865 62.300 0.157 0.000 1.116 141 V CB 0.640 32.574 31.823 0.186 0.000 0.968 141 V HN 0.922 nan 8.190 nan 0.000 0.487 142 P HA 0.488 nan 4.420 nan 0.000 0.290 142 P C -1.551 175.714 177.300 -0.058 0.000 1.275 142 P CA -0.508 62.635 63.100 0.071 0.000 0.841 142 P CB 0.848 32.580 31.700 0.052 0.000 1.042 143 Y N 0.103 120.392 120.300 -0.018 0.000 2.352 143 Y HA 0.244 4.794 4.550 -0.000 0.000 0.326 143 Y C 1.405 177.221 175.900 -0.140 0.000 1.166 143 Y CA -0.442 57.552 58.100 -0.177 0.000 1.182 143 Y CB 0.507 38.903 38.460 -0.107 0.000 1.216 143 Y HN 0.282 nan 8.280 nan 0.000 0.474 144 N N 3.041 121.710 118.700 -0.051 0.000 2.329 144 N HA 0.029 4.769 4.740 -0.000 0.000 0.237 144 N C -2.534 172.969 175.510 -0.011 0.000 1.258 144 N CA -0.869 52.148 53.050 -0.055 0.000 0.866 144 N CB 0.049 38.467 38.487 -0.116 0.000 1.102 144 N HN 0.303 nan 8.380 nan 0.000 0.440 145 P HA 0.125 nan 4.420 nan 0.000 0.272 145 P C 0.128 177.408 177.300 -0.033 0.000 1.223 145 P CA 0.502 63.591 63.100 -0.019 0.000 0.784 145 P CB 0.150 31.837 31.700 -0.023 0.000 0.923 146 Q N -0.065 119.714 119.800 -0.035 0.000 2.450 146 Q HA -0.253 4.087 4.340 -0.000 0.000 0.255 146 Q C 0.636 176.605 176.000 -0.052 0.000 1.003 146 Q CA 1.931 57.709 55.803 -0.043 0.000 1.097 146 Q CB -3.341 25.372 28.738 -0.041 0.000 1.544 146 Q HN 0.716 nan 8.270 nan 0.000 0.531 147 S N -2.828 112.843 115.700 -0.048 0.000 2.820 147 S HA 0.342 4.812 4.470 -0.000 0.000 0.265 147 S C 0.377 174.951 174.600 -0.043 0.000 1.043 147 S CA 0.711 58.883 58.200 -0.046 0.000 1.245 147 S CB 0.393 63.564 63.200 -0.049 0.000 1.187 147 S HN 1.375 nan 8.310 nan 0.000 0.673 148 Q N 2.083 121.822 119.800 -0.102 0.000 2.289 148 Q HA 0.482 4.822 4.340 -0.000 0.000 0.273 148 Q C 1.064 176.877 176.000 -0.312 0.000 1.029 148 Q CA 1.525 57.124 55.803 -0.340 0.000 0.896 148 Q CB -0.067 28.493 28.738 -0.297 0.000 1.182 148 Q HN 0.987 nan 8.270 nan 0.000 0.385 149 G N 2.640 111.197 108.800 -0.405 0.000 2.176 149 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.252 149 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.252 149 G C 0.452 175.301 174.900 -0.084 0.000 1.024 149 G CA 0.190 45.162 45.100 -0.214 0.000 0.755 149 G HN 0.587 nan 8.290 nan 0.000 0.507 150 V N -0.029 119.855 119.914 -0.049 0.000 2.307 150 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 150 V C 2.951 179.061 176.094 0.027 0.000 1.045 150 V CA 2.303 64.597 62.300 -0.011 0.000 1.024 150 V CB -0.674 31.136 31.823 -0.021 0.000 0.651 150 V HN 0.470 nan 8.190 nan 0.000 0.449 151 V N 0.017 119.958 119.914 0.046 0.000 2.255 151 V HA -0.303 3.816 4.120 -0.000 0.000 0.247 151 V C 2.419 178.552 176.094 0.065 0.000 1.051 151 V CA 2.238 64.581 62.300 0.071 0.000 1.018 151 V CB -1.064 30.811 31.823 0.087 0.000 0.641 151 V HN 0.492 nan 8.190 nan 0.000 0.445 152 E N 0.984 121.210 120.200 0.043 0.000 2.097 152 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 152 E C 2.285 178.907 176.600 0.037 0.000 1.000 152 E CA 1.784 58.204 56.400 0.034 0.000 0.804 152 E CB -0.744 28.958 29.700 0.003 0.000 0.740 152 E HN 0.617 nan 8.360 nan 0.000 0.454 153 A N 0.607 123.448 122.820 0.036 0.000 1.877 153 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 153 A C 2.119 179.805 177.584 0.170 0.000 1.186 153 A CA 1.717 53.794 52.037 0.066 0.000 0.620 153 A CB -0.398 18.664 19.000 0.102 0.000 0.822 153 A HN 0.139 nan 8.150 nan 0.000 0.443 154 M N 0.003 119.710 119.600 0.179 0.000 2.159 154 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 154 M C 1.715 178.086 176.300 0.117 0.000 1.063 154 M CA 1.212 56.620 55.300 0.181 0.000 1.110 154 M CB -1.620 31.039 32.600 0.098 0.000 1.374 154 M HN 0.417 nan 8.290 nan 0.000 0.411 155 N N 0.227 118.979 118.700 0.086 0.000 2.037 155 N HA -0.236 4.504 4.740 -0.000 0.000 0.196 155 N C 1.605 177.139 175.510 0.041 0.000 1.034 155 N CA 1.908 54.993 53.050 0.059 0.000 0.861 155 N CB -0.891 37.632 38.487 0.061 0.000 1.039 155 N HN 0.544 nan 8.380 nan 0.000 0.427 156 H N 0.462 119.490 119.070 -0.070 0.000 2.267 156 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 156 H C 1.945 177.184 175.328 -0.149 0.000 1.080 156 H CA 2.021 57.980 56.048 -0.148 0.000 1.278 156 H CB -0.332 29.272 29.762 -0.264 0.000 1.365 156 H HN 0.351 nan 8.280 nan 0.000 0.489 157 H N -0.519 118.486 119.070 -0.108 0.000 2.387 157 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 157 H C 2.427 177.665 175.328 -0.151 0.000 1.099 157 H CA 1.394 57.343 56.048 -0.165 0.000 1.315 157 H CB -0.437 29.296 29.762 -0.049 0.000 1.380 157 H HN 0.370 nan 8.280 nan 0.000 0.513 158 L N 1.528 122.762 121.223 0.020 0.000 2.046 158 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 158 L C 2.165 179.007 176.870 -0.047 0.000 1.077 158 L CA 1.688 56.523 54.840 -0.008 0.000 0.747 158 L CB -0.352 41.713 42.059 0.010 0.000 0.896 158 L HN -0.032 nan 8.230 nan 0.000 0.432 159 K N -0.671 119.680 120.400 -0.082 0.000 2.057 159 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 159 K C 1.965 178.489 176.600 -0.127 0.000 1.049 159 K CA 1.359 57.591 56.287 -0.092 0.000 0.931 159 K CB -0.231 32.216 32.500 -0.087 0.000 0.714 159 K HN 0.316 nan 8.250 nan 0.000 0.440 160 N N 0.914 119.488 118.700 -0.211 0.000 2.104 160 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 160 N C 1.808 177.249 175.510 -0.116 0.000 1.024 160 N CA 1.242 54.179 53.050 -0.188 0.000 0.853 160 N CB -0.187 38.153 38.487 -0.245 0.000 1.008 160 N HN 0.138 nan 8.380 nan 0.000 0.424 161 Q N 0.851 120.600 119.800 -0.085 0.000 2.046 161 Q HA 0.084 4.424 4.340 -0.000 0.000 0.200 161 Q C 2.006 177.967 176.000 -0.064 0.000 0.975 161 Q CA 1.157 56.922 55.803 -0.064 0.000 0.836 161 Q CB -0.416 28.307 28.738 -0.025 0.000 0.896 161 Q HN 0.427 nan 8.270 nan 0.000 0.428 162 I N -0.080 120.462 120.570 -0.047 0.000 2.264 162 I HA -0.301 3.868 4.170 -0.000 0.000 0.248 162 I C 2.416 178.502 176.117 -0.050 0.000 1.111 162 I CA 1.412 62.693 61.300 -0.032 0.000 1.382 162 I CB -0.524 37.463 38.000 -0.023 0.000 1.060 162 I HN 0.249 nan 8.210 nan 0.000 0.418 163 S N 0.861 116.519 115.700 -0.070 0.000 2.368 163 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 163 S C 2.173 176.709 174.600 -0.108 0.000 1.030 163 S CA 1.261 59.417 58.200 -0.073 0.000 0.999 163 S CB -0.164 62.992 63.200 -0.074 0.000 0.844 163 S HN 0.338 nan 8.310 nan 0.000 0.459 164 R N 0.751 121.142 120.500 -0.181 0.000 2.127 164 R HA -0.005 4.335 4.340 -0.000 0.000 0.238 164 R C 1.986 178.086 176.300 -0.332 0.000 1.134 164 R CA 1.671 57.546 56.100 -0.375 0.000 0.975 164 R CB -0.463 29.468 30.300 -0.615 0.000 0.865 164 R HN 0.708 nan 8.270 nan 0.000 0.447 165 I N -2.448 118.034 120.570 -0.148 0.000 3.936 165 I HA 0.236 4.406 4.170 -0.000 0.000 0.330 165 I C 1.520 177.637 176.117 0.000 0.000 1.509 165 I CA -0.365 60.926 61.300 -0.015 0.000 1.126 165 I CB 0.421 38.449 38.000 0.045 0.000 1.115 165 I HN -0.195 nan 8.210 nan 0.000 0.424 166 R N 3.501 123.989 120.500 -0.020 0.000 2.112 166 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 166 R C 1.509 177.811 176.300 0.004 0.000 1.137 166 R CA 2.547 58.642 56.100 -0.008 0.000 0.944 166 R CB -0.558 29.733 30.300 -0.015 0.000 0.857 166 R HN 0.812 nan 8.270 nan 0.000 0.435 167 E N 0.037 120.242 120.200 0.009 0.000 2.320 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.189 167 E C 0.803 177.411 176.600 0.013 0.000 1.100 167 E CA -0.006 56.400 56.400 0.011 0.000 1.009 167 E CB 0.077 29.784 29.700 0.012 0.000 1.145 167 E HN 0.381 nan 8.360 nan 0.000 0.454 168 Q N 0.262 120.071 119.800 0.016 0.000 2.396 168 Q HA 0.258 4.598 4.340 -0.000 0.000 0.209 168 Q C 0.207 176.213 176.000 0.010 0.000 0.906 168 Q CA 0.441 56.252 55.803 0.012 0.000 0.927 168 Q CB 1.007 29.755 28.738 0.016 0.000 1.069 168 Q HN 0.403 nan 8.270 nan 0.000 0.523 169 A N -0.247 122.581 122.820 0.012 0.000 2.587 169 A HA 0.436 4.756 4.320 -0.000 0.000 0.293 169 A C -0.467 177.123 177.584 0.010 0.000 1.087 169 A CA -0.735 51.309 52.037 0.011 0.000 0.692 169 A CB 1.139 20.148 19.000 0.016 0.000 1.291 169 A HN -0.072 nan 8.150 nan 0.000 0.407 170 N N 0.346 119.051 118.700 0.008 0.000 2.178 170 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 170 N C 1.078 176.593 175.510 0.008 0.000 1.048 170 N CA 1.946 55.001 53.050 0.007 0.000 0.855 170 N CB -0.623 37.868 38.487 0.006 0.000 1.028 170 N HN 0.920 nan 8.380 nan 0.000 0.441 171 T N -0.356 114.203 114.554 0.008 0.000 2.926 171 T HA 0.199 4.549 4.350 -0.000 0.000 0.307 171 T C 1.712 176.418 174.700 0.010 0.000 1.059 171 T CA -0.267 61.838 62.100 0.009 0.000 1.122 171 T CB 0.676 69.549 68.868 0.009 0.000 0.972 171 T HN 0.057 nan 8.240 nan 0.000 0.545 172 I N 1.009 121.584 120.570 0.008 0.000 2.439 172 I HA -0.087 4.082 4.170 -0.000 0.000 0.251 172 I C 2.498 178.621 176.117 0.009 0.000 1.139 172 I CA 0.933 62.238 61.300 0.008 0.000 1.438 172 I CB -0.337 37.666 38.000 0.005 0.000 1.085 172 I HN 0.733 nan 8.210 nan 0.000 0.427 173 E N 0.553 120.758 120.200 0.008 0.000 2.086 173 E HA -0.228 4.121 4.350 -0.000 0.000 0.200 173 E C 2.091 178.703 176.600 0.021 0.000 1.012 173 E CA 2.152 58.559 56.400 0.011 0.000 0.812 173 E CB -0.358 29.349 29.700 0.011 0.000 0.743 173 E HN 0.360 nan 8.360 nan 0.000 0.453 174 T N 0.137 114.703 114.554 0.021 0.000 2.809 174 T HA -0.052 4.298 4.350 -0.000 0.000 0.260 174 T C 1.795 176.515 174.700 0.033 0.000 1.039 174 T CA 0.653 62.768 62.100 0.026 0.000 1.141 174 T CB -0.208 68.673 68.868 0.021 0.000 0.869 174 T HN 0.014 nan 8.240 nan 0.000 0.437 175 I N 1.355 121.942 120.570 0.027 0.000 2.286 175 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 175 I C 2.268 178.409 176.117 0.039 0.000 1.115 175 I CA 0.841 62.159 61.300 0.031 0.000 1.392 175 I CB -0.456 37.556 38.000 0.020 0.000 1.065 175 I HN 0.027 nan 8.210 nan 0.000 0.418 176 V N 0.536 120.469 119.914 0.033 0.000 2.233 176 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 176 V C 2.504 178.635 176.094 0.062 0.000 1.050 176 V CA 2.206 64.528 62.300 0.036 0.000 1.010 176 V CB -0.747 31.089 31.823 0.022 0.000 0.637 176 V HN 0.373 nan 8.190 nan 0.000 0.444 177 L N -1.241 120.024 121.223 0.070 0.000 2.081 177 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 177 L C 2.534 179.477 176.870 0.122 0.000 1.080 177 L CA 1.833 56.731 54.840 0.097 0.000 0.754 177 L CB -0.554 41.555 42.059 0.084 0.000 0.893 177 L HN 0.342 nan 8.230 nan 0.000 0.433 178 M N -0.650 119.015 119.600 0.107 0.000 2.099 178 M HA -0.163 4.316 4.480 -0.000 0.000 0.262 178 M C 2.582 178.992 176.300 0.184 0.000 1.067 178 M CA 1.860 57.247 55.300 0.145 0.000 1.124 178 M CB -0.479 32.188 32.600 0.112 0.000 1.353 178 M HN 0.308 nan 8.290 nan 0.000 0.410 179 A N -0.077 122.815 122.820 0.120 0.000 1.883 179 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 179 A C 2.245 179.882 177.584 0.089 0.000 1.186 179 A CA 1.808 53.901 52.037 0.093 0.000 0.624 179 A CB -1.132 17.895 19.000 0.045 0.000 0.822 179 A HN 0.297 nan 8.150 nan 0.000 0.444 180 V N -0.302 119.666 119.914 0.090 0.000 2.332 180 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 180 V C 2.487 178.640 176.094 0.099 0.000 1.055 180 V CA 2.650 64.986 62.300 0.060 0.000 1.038 180 V CB -1.059 30.810 31.823 0.076 0.000 0.651 180 V HN 0.880 nan 8.190 nan 0.000 0.450 181 H N -0.484 118.652 119.070 0.111 0.000 2.319 181 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 181 H C 2.257 177.695 175.328 0.184 0.000 1.092 181 H CA 2.529 58.689 56.048 0.187 0.000 1.302 181 H CB -0.551 29.282 29.762 0.119 0.000 1.373 181 H HN 0.453 nan 8.280 nan 0.000 0.497 182 C N 0.344 119.695 119.300 0.085 0.000 2.432 182 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 182 C C 2.876 177.844 174.990 -0.038 0.000 1.249 182 C CA 1.302 60.333 59.018 0.023 0.000 1.725 182 C CB -0.976 26.848 27.740 0.141 0.000 2.028 182 C HN 0.650 nan 8.230 nan 0.000 0.477 183 M N 0.805 120.379 119.600 -0.042 0.000 2.296 183 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 183 M C 1.474 177.667 176.300 -0.178 0.000 1.064 183 M CA 1.289 56.530 55.300 -0.099 0.000 1.109 183 M CB -0.525 32.013 32.600 -0.104 0.000 1.396 183 M HN 0.463 nan 8.290 nan 0.000 0.430 184 N N -0.620 117.946 118.700 -0.223 0.000 2.409 184 N HA 0.075 4.815 4.740 -0.000 0.000 0.174 184 N C 0.925 176.111 175.510 -0.541 0.000 1.037 184 N CA 1.007 53.811 53.050 -0.409 0.000 0.898 184 N CB 0.271 38.429 38.487 -0.548 0.000 1.010 184 N HN 0.272 nan 8.380 nan 0.000 0.445 185 F N -0.035 119.774 119.950 -0.236 0.000 2.789 185 F HA 0.322 4.849 4.527 -0.000 0.000 0.320 185 F C 1.335 176.999 175.800 -0.226 0.000 1.079 185 F CA 0.032 57.880 58.000 -0.253 0.000 1.205 185 F CB 0.756 39.491 39.000 -0.442 0.000 1.046 185 F HN -0.235 nan 8.300 nan 0.000 0.586 186 K N 1.040 121.408 120.400 -0.054 0.000 2.374 186 K HA 0.262 4.581 4.320 -0.000 0.000 0.202 186 K C 0.126 176.749 176.600 0.038 0.000 1.040 186 K CA 0.079 56.354 56.287 -0.019 0.000 1.085 186 K CB 0.595 33.078 32.500 -0.028 0.000 0.873 186 K HN 0.303 nan 8.250 nan 0.000 0.539 187 R N 0.390 120.900 120.500 0.017 0.000 2.750 187 R HA 0.585 4.925 4.340 -0.000 0.000 0.281 187 R C -0.759 175.576 176.300 0.058 0.000 0.972 187 R CA -0.920 55.213 56.100 0.056 0.000 0.912 187 R CB 2.011 32.340 30.300 0.047 0.000 1.187 187 R HN -0.108 nan 8.270 nan 0.000 0.464 188 R N 1.262 121.803 120.500 0.069 0.000 2.651 188 R HA 0.729 5.069 4.340 -0.000 0.000 0.278 188 R C -1.152 175.091 176.300 -0.096 0.000 1.010 188 R CA -0.177 55.912 56.100 -0.018 0.000 0.896 188 R CB 2.243 32.491 30.300 -0.086 0.000 1.211 188 R HN 0.960 nan 8.270 nan 0.000 0.456 189 G N 0.727 109.317 108.800 -0.351 0.000 2.392 189 G HA2 0.453 4.413 3.960 -0.000 0.000 0.260 189 G HA3 0.453 4.413 3.960 -0.000 0.000 0.260 189 G C 0.026 174.490 174.900 -0.726 0.000 1.226 189 G CA -0.064 44.705 45.100 -0.553 0.000 0.913 189 G HN 1.335 nan 8.290 nan 0.000 0.483 190 G N -0.453 107.938 108.800 -0.682 0.000 2.575 190 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.267 190 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.267 190 G C 1.517 176.300 174.900 -0.196 0.000 1.264 190 G CA 1.351 46.239 45.100 -0.354 0.000 0.935 190 G HN 2.104 nan 8.290 nan 0.000 0.568 191 I N -1.497 118.996 120.570 -0.128 0.000 2.068 191 I HA -0.028 4.142 4.170 -0.000 0.000 0.238 191 I C 2.216 178.283 176.117 -0.083 0.000 1.046 191 I CA 2.798 64.047 61.300 -0.086 0.000 1.306 191 I CB -0.879 37.082 38.000 -0.066 0.000 1.023 191 I HN 0.976 nan 8.210 nan 0.000 0.399 192 G N -0.532 108.214 108.800 -0.091 0.000 3.337 192 G HA2 0.133 4.093 3.960 -0.000 0.000 0.246 192 G HA3 0.133 4.093 3.960 -0.000 0.000 0.246 192 G C -0.078 174.767 174.900 -0.092 0.000 1.131 192 G CA 0.279 45.334 45.100 -0.075 0.000 0.773 192 G HN 0.567 nan 8.290 nan 0.000 0.544 193 D N 0.154 120.476 120.400 -0.129 0.000 2.705 193 D HA -0.148 4.492 4.640 -0.000 0.000 0.240 193 D C 0.705 176.902 176.300 -0.172 0.000 1.137 193 D CA 0.978 54.887 54.000 -0.152 0.000 0.677 193 D CB -1.065 39.678 40.800 -0.095 0.000 1.049 193 D HN 0.631 nan 8.370 nan 0.000 0.427 194 M N -2.555 116.941 119.600 -0.173 0.000 2.761 194 M HA 0.595 5.074 4.480 -0.000 0.000 0.305 194 M C 0.536 176.760 176.300 -0.126 0.000 1.235 194 M CA -0.973 54.232 55.300 -0.158 0.000 0.850 194 M CB 1.672 34.201 32.600 -0.119 0.000 1.744 194 M HN -0.024 nan 8.290 nan 0.000 0.480 195 T N -2.521 111.964 114.554 -0.116 0.000 2.904 195 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 195 T C -2.248 172.403 174.700 -0.081 0.000 1.018 195 T CA -1.465 60.580 62.100 -0.091 0.000 1.075 195 T CB 0.621 69.406 68.868 -0.138 0.000 0.986 195 T HN 0.447 nan 8.240 nan 0.000 0.523 196 P HA -0.165 nan 4.420 nan 0.000 0.217 196 P C 1.907 179.211 177.300 0.007 0.000 1.151 196 P CA 1.138 64.226 63.100 -0.020 0.000 0.849 196 P CB -0.059 31.602 31.700 -0.065 0.000 0.787 197 S N -0.629 115.008 115.700 -0.105 0.000 2.343 197 S HA -0.228 4.241 4.470 -0.000 0.000 0.219 197 S C 1.859 176.361 174.600 -0.164 0.000 1.033 197 S CA 1.570 59.669 58.200 -0.168 0.000 1.014 197 S CB -0.864 61.949 63.200 -0.645 0.000 0.915 197 S HN 0.160 nan 8.310 nan 0.000 0.435 198 E N 0.449 120.566 120.200 -0.137 0.000 2.086 198 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 198 E C 2.474 179.019 176.600 -0.092 0.000 1.012 198 E CA 1.331 57.679 56.400 -0.087 0.000 0.812 198 E CB -0.228 29.425 29.700 -0.079 0.000 0.743 198 E HN 0.415 nan 8.360 nan 0.000 0.453 199 R N 0.406 120.849 120.500 -0.094 0.000 2.073 199 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 199 R C 2.505 178.732 176.300 -0.122 0.000 1.134 199 R CA 1.189 57.238 56.100 -0.085 0.000 0.952 199 R CB -0.295 29.971 30.300 -0.057 0.000 0.850 199 R HN 0.134 nan 8.270 nan 0.000 0.433 200 L N 0.897 121.998 121.223 -0.204 0.000 1.994 200 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 200 L C 1.978 178.666 176.870 -0.304 0.000 1.071 200 L CA 1.670 56.278 54.840 -0.387 0.000 0.745 200 L CB -0.516 41.069 42.059 -0.790 0.000 0.892 200 L HN 0.139 nan 8.230 nan 0.000 0.431 201 I N 0.329 120.766 120.570 -0.221 0.000 2.163 201 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 201 I C 2.377 178.458 176.117 -0.060 0.000 1.085 201 I CA 1.884 63.131 61.300 -0.089 0.000 1.347 201 I CB -0.692 37.293 38.000 -0.025 0.000 1.044 201 I HN 0.510 nan 8.210 nan 0.000 0.408 202 N N 0.217 118.877 118.700 -0.066 0.000 2.120 202 N HA -0.200 4.539 4.740 -0.000 0.000 0.188 202 N C 1.890 177.375 175.510 -0.043 0.000 1.024 202 N CA 1.627 54.650 53.050 -0.045 0.000 0.852 202 N CB -0.115 38.345 38.487 -0.045 0.000 1.003 202 N HN 0.242 nan 8.380 nan 0.000 0.424 203 M N -0.307 119.257 119.600 -0.059 0.000 2.159 203 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 203 M C 1.876 178.157 176.300 -0.031 0.000 1.063 203 M CA 1.167 56.442 55.300 -0.042 0.000 1.110 203 M CB -0.258 32.321 32.600 -0.035 0.000 1.374 203 M HN 0.244 nan 8.290 nan 0.000 0.411 204 I N -0.169 120.374 120.570 -0.045 0.000 2.315 204 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 204 I C 2.047 178.165 176.117 0.002 0.000 1.117 204 I CA 1.346 62.640 61.300 -0.010 0.000 1.404 204 I CB -0.527 37.481 38.000 0.013 0.000 1.071 204 I HN 0.348 nan 8.210 nan 0.000 0.419 205 T N -1.421 113.130 114.554 -0.005 0.000 3.023 205 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 205 T C 1.509 176.206 174.700 -0.005 0.000 1.093 205 T CA 0.922 63.021 62.100 -0.001 0.000 1.129 205 T CB -0.398 68.469 68.868 -0.002 0.000 0.899 205 T HN 0.220 nan 8.240 nan 0.000 0.491 206 T N 2.113 116.662 114.554 -0.009 0.000 3.439 206 T HA 0.180 4.530 4.350 -0.000 0.000 0.251 206 T C 0.331 175.027 174.700 -0.007 0.000 1.108 206 T CA 0.361 62.455 62.100 -0.010 0.000 0.982 206 T CB -0.150 68.710 68.868 -0.015 0.000 1.024 206 T HN 0.283 nan 8.240 nan 0.000 0.573 207 E N 0.000 120.198 120.200 -0.003 0.000 2.725 207 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.703 29.700 0.004 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440