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 2vdh_1_I DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.106 0.000 1.140 2 M CA 0.000 55.346 55.300 0.076 0.000 0.988 2 M CB 0.000 32.652 32.600 0.087 0.000 1.302 3 V N 1.703 121.674 119.914 0.096 0.000 2.370 3 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 3 V C -0.564 175.624 176.094 0.157 0.000 1.023 3 V CA -0.378 61.994 62.300 0.120 0.000 0.857 3 V CB 1.700 33.564 31.823 0.069 0.000 0.985 3 V HN 0.832 nan 8.190 nan 0.000 0.443 4 W N 4.274 125.586 121.300 0.020 0.000 2.381 4 W HA 0.113 4.773 4.660 -0.000 0.000 0.321 4 W C 0.535 177.063 176.519 0.016 0.000 1.407 4 W CA 0.220 57.580 57.345 0.025 0.000 1.274 4 W CB 1.129 30.614 29.460 0.041 0.000 1.310 4 W HN 0.592 nan 8.180 nan 0.000 0.551 5 T N 7.967 122.334 114.554 -0.312 0.000 2.851 5 T HA 0.131 4.480 4.350 -0.000 0.000 0.298 5 T C -0.972 173.664 174.700 -0.108 0.000 0.977 5 T CA -1.348 60.640 62.100 -0.186 0.000 1.126 5 T CB 1.278 70.010 68.868 -0.226 0.000 0.916 5 T HN 0.382 nan 8.240 nan 0.000 0.529 6 P HA 0.150 nan 4.420 nan 0.000 0.251 6 P C -0.163 177.128 177.300 -0.013 0.000 1.223 6 P CA 0.048 63.164 63.100 0.027 0.000 0.796 6 P CB 0.231 31.957 31.700 0.043 0.000 1.068 7 V N 1.264 121.150 119.914 -0.046 0.000 2.407 7 V HA 0.207 4.327 4.120 -0.000 0.000 0.278 7 V C 0.498 176.553 176.094 -0.065 0.000 1.037 7 V CA -0.635 61.636 62.300 -0.049 0.000 0.900 7 V CB -0.199 31.595 31.823 -0.049 0.000 0.983 7 V HN 0.142 nan 8.190 nan 0.000 0.459 8 N N 3.514 122.185 118.700 -0.047 0.000 2.707 8 N HA -0.245 4.495 4.740 -0.000 0.000 0.253 8 N C 0.346 175.832 175.510 -0.039 0.000 0.998 8 N CA 0.885 53.912 53.050 -0.037 0.000 0.751 8 N CB -0.796 37.659 38.487 -0.055 0.000 0.920 8 N HN 0.873 nan 8.380 nan 0.000 0.539 9 N N 0.148 118.830 118.700 -0.029 0.000 2.553 9 N HA 0.040 4.780 4.740 -0.000 0.000 0.298 9 N C -0.800 174.735 175.510 0.042 0.000 1.596 9 N CA -0.399 52.634 53.050 -0.029 0.000 0.910 9 N CB 0.359 38.770 38.487 -0.126 0.000 1.336 9 N HN 0.133 nan 8.380 nan 0.000 0.497 10 K N 0.865 121.310 120.400 0.075 0.000 2.295 10 K HA 0.193 4.513 4.320 -0.000 0.000 0.270 10 K C 0.227 176.945 176.600 0.197 0.000 1.011 10 K CA 0.168 56.489 56.287 0.056 0.000 0.953 10 K CB 1.033 33.469 32.500 -0.107 0.000 0.956 10 K HN 0.210 nan 8.250 nan 0.000 0.477 11 M N 1.143 120.844 119.600 0.168 0.000 2.852 11 M HA 0.375 4.854 4.480 -0.000 0.000 0.301 11 M C -0.241 176.191 176.300 0.220 0.000 1.229 11 M CA -0.523 54.907 55.300 0.216 0.000 0.832 11 M CB 0.673 33.379 32.600 0.177 0.000 1.726 11 M HN 0.497 nan 8.290 nan 0.000 0.497 12 F N 0.599 120.653 119.950 0.173 0.000 2.677 12 F HA 0.215 4.742 4.527 -0.000 0.000 0.388 12 F C 0.344 176.183 175.800 0.066 0.000 1.400 12 F CA 0.003 58.072 58.000 0.115 0.000 1.162 12 F CB 0.480 39.541 39.000 0.101 0.000 1.135 12 F HN 0.537 nan 8.300 nan 0.000 0.516 13 E N -1.017 119.268 120.200 0.141 0.000 3.295 13 E HA -0.246 4.103 4.350 -0.000 0.000 0.276 13 E C 0.031 176.684 176.600 0.089 0.000 1.444 13 E CA 1.189 57.629 56.400 0.066 0.000 1.960 13 E CB -1.133 28.545 29.700 -0.038 0.000 1.995 13 E HN 0.172 nan 8.360 nan 0.000 0.507 14 T N 1.078 115.605 114.554 -0.045 0.000 2.871 14 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 14 T C 0.942 175.566 174.700 -0.127 0.000 0.998 14 T CA 1.230 63.186 62.100 -0.240 0.000 1.162 14 T CB -0.542 68.026 68.868 -0.498 0.000 0.947 14 T HN 0.448 nan 8.240 nan 0.000 0.536 15 F N 0.062 120.080 119.950 0.113 0.000 2.544 15 F HA -0.313 4.214 4.527 -0.000 0.000 0.389 15 F C 2.014 177.901 175.800 0.145 0.000 0.588 15 F CA 0.433 58.481 58.000 0.081 0.000 1.461 15 F CB -2.137 36.840 39.000 -0.039 0.000 1.995 15 F HN 0.669 nan 8.300 nan 0.000 0.282 16 S N -0.916 115.004 115.700 0.367 0.000 2.515 16 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 16 S C 0.930 175.671 174.600 0.234 0.000 0.987 16 S CA 1.005 59.383 58.200 0.298 0.000 0.936 16 S CB -0.380 62.999 63.200 0.298 0.000 0.766 16 S HN 0.519 nan 8.310 nan 0.000 0.528 17 Y N 1.383 121.803 120.300 0.199 0.000 2.466 17 Y HA 0.497 5.047 4.550 -0.000 0.000 0.272 17 Y C 0.827 176.828 175.900 0.168 0.000 1.169 17 Y CA -0.584 57.636 58.100 0.201 0.000 1.285 17 Y CB -0.048 38.511 38.460 0.165 0.000 1.078 17 Y HN 0.223 nan 8.280 nan 0.000 0.523 18 L N 0.482 121.861 121.223 0.260 0.000 2.400 18 L HA 0.410 4.750 4.340 -0.000 0.000 0.264 18 L C -1.993 174.936 176.870 0.099 0.000 1.061 18 L CA -2.295 52.637 54.840 0.152 0.000 0.799 18 L CB 0.495 42.612 42.059 0.097 0.000 1.240 18 L HN -0.141 nan 8.230 nan 0.000 0.461 19 P HA 0.109 nan 4.420 nan 0.000 0.267 19 P C -2.474 174.837 177.300 0.019 0.000 1.200 19 P CA -0.745 62.377 63.100 0.037 0.000 0.772 19 P CB -0.446 31.262 31.700 0.013 0.000 0.855 20 P HA 0.028 nan 4.420 nan 0.000 0.265 20 P C -0.264 177.024 177.300 -0.021 0.000 1.187 20 P CA 0.302 63.412 63.100 0.017 0.000 0.766 20 P CB 0.271 31.987 31.700 0.026 0.000 0.820 21 L N 2.360 123.559 121.223 -0.041 0.000 2.410 21 L HA 0.119 4.459 4.340 -0.000 0.000 0.273 21 L C 1.484 178.324 176.870 -0.049 0.000 1.152 21 L CA -0.156 54.629 54.840 -0.091 0.000 0.855 21 L CB 0.024 41.993 42.059 -0.151 0.000 1.129 21 L HN 0.505 nan 8.230 nan 0.000 0.463 22 T N -1.786 112.733 114.554 -0.059 0.000 2.726 22 T HA 0.045 4.395 4.350 -0.000 0.000 0.294 22 T C 0.870 175.554 174.700 -0.026 0.000 1.013 22 T CA -0.754 61.325 62.100 -0.035 0.000 0.996 22 T CB 1.063 69.908 68.868 -0.037 0.000 1.016 22 T HN 0.516 nan 8.240 nan 0.000 0.529 23 D N -0.213 120.180 120.400 -0.012 0.000 2.178 23 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 23 D C 1.819 178.117 176.300 -0.003 0.000 0.974 23 D CA 1.159 55.159 54.000 0.000 0.000 0.841 23 D CB -0.065 40.736 40.800 0.001 0.000 0.953 23 D HN 0.834 nan 8.370 nan 0.000 0.478 24 E N 0.621 120.812 120.200 -0.016 0.000 2.106 24 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 24 E C 1.935 178.513 176.600 -0.036 0.000 0.984 24 E CA 0.719 57.107 56.400 -0.019 0.000 0.806 24 E CB 0.201 29.887 29.700 -0.024 0.000 0.750 24 E HN 0.285 nan 8.360 nan 0.000 0.458 25 Q N 0.031 119.793 119.800 -0.063 0.000 2.083 25 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 25 Q C 2.273 178.203 176.000 -0.117 0.000 0.969 25 Q CA 1.121 56.853 55.803 -0.119 0.000 0.838 25 Q CB 0.051 28.686 28.738 -0.171 0.000 0.900 25 Q HN 0.365 nan 8.270 nan 0.000 0.436 26 I N 0.639 121.179 120.570 -0.050 0.000 2.179 26 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 26 I C 2.426 178.604 176.117 0.101 0.000 1.088 26 I CA 0.997 62.333 61.300 0.060 0.000 1.357 26 I CB -0.420 37.662 38.000 0.136 0.000 1.051 26 I HN 0.164 nan 8.210 nan 0.000 0.409 27 A N 0.812 123.667 122.820 0.058 0.000 1.908 27 A HA -0.241 4.078 4.320 -0.000 0.000 0.218 27 A C 2.546 180.167 177.584 0.062 0.000 1.181 27 A CA 2.112 54.184 52.037 0.059 0.000 0.627 27 A CB -0.929 18.091 19.000 0.033 0.000 0.818 27 A HN 0.456 nan 8.150 nan 0.000 0.445 28 A N -1.238 121.598 122.820 0.028 0.000 1.902 28 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 28 A C 2.117 179.749 177.584 0.080 0.000 1.181 28 A CA 1.701 53.753 52.037 0.025 0.000 0.623 28 A CB -0.461 18.518 19.000 -0.036 0.000 0.818 28 A HN 0.518 nan 8.150 nan 0.000 0.443 29 Q N -0.266 119.582 119.800 0.081 0.000 2.119 29 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 29 Q C 2.335 178.532 176.000 0.327 0.000 0.972 29 Q CA 1.548 57.478 55.803 0.212 0.000 0.847 29 Q CB -0.835 28.015 28.738 0.186 0.000 0.903 29 Q HN 0.500 nan 8.270 nan 0.000 0.433 30 V N 1.858 121.925 119.914 0.254 0.000 2.343 30 V HA -0.236 3.883 4.120 -0.000 0.000 0.247 30 V C 1.703 177.894 176.094 0.161 0.000 1.051 30 V CA 1.980 64.401 62.300 0.201 0.000 1.036 30 V CB -0.587 31.323 31.823 0.145 0.000 0.654 30 V HN 0.220 nan 8.190 nan 0.000 0.451 31 D N -1.011 119.473 120.400 0.139 0.000 2.149 31 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 31 D C 1.917 178.296 176.300 0.132 0.000 0.990 31 D CA 1.440 55.504 54.000 0.107 0.000 0.839 31 D CB -0.308 40.544 40.800 0.087 0.000 0.948 31 D HN 0.573 nan 8.370 nan 0.000 0.460 32 Y N 1.155 121.493 120.300 0.063 0.000 2.181 32 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 32 Y C 2.132 178.071 175.900 0.064 0.000 1.146 32 Y CA 1.029 59.170 58.100 0.067 0.000 1.164 32 Y CB -0.374 38.170 38.460 0.141 0.000 0.982 32 Y HN -0.071 nan 8.280 nan 0.000 0.515 33 I N -1.261 119.407 120.570 0.162 0.000 2.163 33 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 33 I C 2.233 178.314 176.117 -0.060 0.000 1.085 33 I CA 1.480 62.871 61.300 0.152 0.000 1.347 33 I CB -0.639 37.504 38.000 0.239 0.000 1.044 33 I HN 0.045 nan 8.210 nan 0.000 0.408 34 V N 0.898 120.795 119.914 -0.028 0.000 2.358 34 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 34 V C 2.669 178.675 176.094 -0.147 0.000 1.047 34 V CA 1.850 64.118 62.300 -0.054 0.000 1.035 34 V CB -0.936 30.887 31.823 -0.001 0.000 0.658 34 V HN 0.494 nan 8.190 nan 0.000 0.452 35 A N 0.061 122.778 122.820 -0.171 0.000 2.019 35 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 35 A C 1.933 179.298 177.584 -0.365 0.000 1.164 35 A CA 1.782 53.697 52.037 -0.203 0.000 0.644 35 A CB -0.497 18.423 19.000 -0.134 0.000 0.805 35 A HN 0.620 nan 8.150 nan 0.000 0.449 36 N N -1.103 117.208 118.700 -0.649 0.000 2.336 36 N HA 0.112 4.852 4.740 -0.000 0.000 0.189 36 N C 1.042 176.018 175.510 -0.890 0.000 1.113 36 N CA 0.870 53.301 53.050 -1.033 0.000 0.858 36 N CB 0.418 37.617 38.487 -2.146 0.000 0.970 36 N HN 0.594 nan 8.380 nan 0.000 0.471 37 G N 0.716 109.218 108.800 -0.498 0.000 2.160 37 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 37 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 37 G C -0.215 174.641 174.900 -0.073 0.000 1.008 37 G CA -0.179 44.783 45.100 -0.230 0.000 0.724 37 G HN 0.199 nan 8.290 nan 0.000 0.514 38 W N -0.473 120.818 121.300 -0.015 0.000 2.183 38 W HA 0.666 5.326 4.660 -0.000 0.000 0.348 38 W C 0.781 177.319 176.519 0.032 0.000 1.257 38 W CA -1.533 55.819 57.345 0.011 0.000 1.324 38 W CB 0.205 29.648 29.460 -0.029 0.000 1.144 38 W HN 0.060 nan 8.180 nan 0.000 0.622 39 I N 4.061 124.823 120.570 0.320 0.000 2.297 39 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 39 I C -1.980 174.197 176.117 0.099 0.000 1.033 39 I CA -1.899 59.516 61.300 0.192 0.000 1.253 39 I CB 0.576 38.715 38.000 0.231 0.000 1.396 39 I HN -0.179 nan 8.210 nan 0.000 0.476 40 P HA 0.178 nan 4.420 nan 0.000 0.275 40 P C -0.793 176.496 177.300 -0.018 0.000 1.228 40 P CA -0.411 62.688 63.100 -0.002 0.000 0.786 40 P CB 1.025 32.742 31.700 0.029 0.000 0.927 41 C N 3.331 122.605 119.300 -0.044 0.000 3.171 41 C HA 0.586 5.046 4.460 -0.000 0.000 0.336 41 C C -1.479 173.536 174.990 0.041 0.000 1.198 41 C CA -0.519 58.524 59.018 0.042 0.000 1.319 41 C CB 0.261 28.097 27.740 0.161 0.000 1.682 41 C HN 0.450 nan 8.230 nan 0.000 0.497 42 L N 3.869 125.190 121.223 0.163 0.000 2.325 42 L HA 0.698 5.037 4.340 -0.000 0.000 0.278 42 L C -0.136 176.914 176.870 0.301 0.000 1.023 42 L CA -0.109 54.838 54.840 0.179 0.000 0.811 42 L CB 1.623 43.782 42.059 0.168 0.000 1.249 42 L HN 0.661 nan 8.230 nan 0.000 0.431 43 E N 2.291 122.660 120.200 0.282 0.000 2.343 43 E HA 0.641 4.991 4.350 -0.000 0.000 0.270 43 E C -1.558 175.366 176.600 0.540 0.000 0.895 43 E CA -0.667 55.951 56.400 0.363 0.000 0.767 43 E CB 2.878 32.740 29.700 0.271 0.000 1.248 43 E HN 0.381 nan 8.360 nan 0.000 0.440 44 F N -0.626 119.491 119.950 0.277 0.000 2.626 44 F HA 0.915 5.442 4.527 -0.000 0.000 0.311 44 F C -1.391 174.211 175.800 -0.330 0.000 1.088 44 F CA -1.086 56.920 58.000 0.011 0.000 0.949 44 F CB 1.514 40.418 39.000 -0.159 0.000 1.322 44 F HN 0.490 nan 8.300 nan 0.000 0.461 45 A N 1.399 123.866 122.820 -0.589 0.000 2.517 45 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 45 A C -0.994 176.379 177.584 -0.352 0.000 1.050 45 A CA -0.801 50.784 52.037 -0.754 0.000 0.694 45 A CB 1.184 19.232 19.000 -1.587 0.000 1.277 45 A HN 1.015 nan 8.150 nan 0.000 0.400 46 E N 1.630 121.720 120.200 -0.184 0.000 2.422 46 E HA 0.416 4.766 4.350 -0.000 0.000 0.260 46 E C 1.171 177.770 176.600 -0.002 0.000 1.108 46 E CA -0.039 56.338 56.400 -0.038 0.000 0.943 46 E CB 0.752 30.454 29.700 0.003 0.000 0.961 46 E HN 0.917 nan 8.360 nan 0.000 0.443 47 A N 2.756 125.650 122.820 0.123 0.000 1.927 47 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 47 A C 1.603 179.266 177.584 0.132 0.000 1.185 47 A CA 2.112 54.297 52.037 0.246 0.000 0.639 47 A CB -0.734 18.412 19.000 0.245 0.000 0.820 47 A HN 0.763 nan 8.150 nan 0.000 0.451 48 D N -0.611 119.837 120.400 0.079 0.000 2.310 48 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 48 D C 1.093 177.410 176.300 0.028 0.000 0.965 48 D CA 0.823 54.862 54.000 0.066 0.000 0.879 48 D CB 0.024 40.857 40.800 0.054 0.000 0.921 48 D HN 0.358 nan 8.370 nan 0.000 0.510 49 K N -0.133 120.240 120.400 -0.045 0.000 2.455 49 K HA 0.344 4.663 4.320 -0.000 0.000 0.206 49 K C 1.085 177.577 176.600 -0.181 0.000 1.027 49 K CA -0.110 56.122 56.287 -0.091 0.000 1.113 49 K CB 1.371 33.788 32.500 -0.137 0.000 0.850 49 K HN -0.037 nan 8.250 nan 0.000 0.503 50 A N 0.102 122.793 122.820 -0.214 0.000 1.911 50 A HA 0.089 4.409 4.320 -0.000 0.000 0.212 50 A C 0.379 177.840 177.584 -0.205 0.000 1.189 50 A CA 0.695 52.510 52.037 -0.370 0.000 0.639 50 A CB -0.046 18.462 19.000 -0.819 0.000 0.839 50 A HN 0.176 nan 8.150 nan 0.000 0.449 51 Y N -1.212 119.074 120.300 -0.024 0.000 2.361 51 Y HA 0.452 5.002 4.550 -0.000 0.000 0.332 51 Y C 0.542 176.421 175.900 -0.035 0.000 1.101 51 Y CA -0.954 57.095 58.100 -0.085 0.000 1.137 51 Y CB 1.258 39.643 38.460 -0.126 0.000 1.207 51 Y HN -0.095 nan 8.280 nan 0.000 0.463 52 V N 3.723 123.692 119.914 0.091 0.000 2.681 52 V HA -0.013 4.107 4.120 -0.000 0.000 0.306 52 V C 0.219 176.362 176.094 0.081 0.000 1.077 52 V CA 0.996 63.315 62.300 0.031 0.000 1.224 52 V CB -0.098 31.646 31.823 -0.132 0.000 0.879 52 V HN 0.940 nan 8.190 nan 0.000 0.494 53 S N 4.225 119.995 115.700 0.116 0.000 2.840 53 S HA 0.562 5.032 4.470 -0.000 0.000 0.307 53 S C -0.083 174.616 174.600 0.165 0.000 1.180 53 S CA -0.807 57.467 58.200 0.124 0.000 0.846 53 S CB 1.958 65.215 63.200 0.095 0.000 1.233 53 S HN 0.573 nan 8.310 nan 0.000 0.548 54 N N 0.395 119.169 118.700 0.124 0.000 2.143 54 N HA 0.087 4.827 4.740 -0.000 0.000 0.222 54 N C 1.192 176.720 175.510 0.030 0.000 1.264 54 N CA 0.313 53.428 53.050 0.108 0.000 0.897 54 N CB 0.333 38.867 38.487 0.079 0.000 1.092 54 N HN 0.812 nan 8.380 nan 0.000 0.516 55 E N 0.881 121.101 120.200 0.033 0.000 2.160 55 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 55 E C 0.917 177.459 176.600 -0.096 0.000 0.991 55 E CA 1.141 57.531 56.400 -0.018 0.000 0.810 55 E CB -0.305 29.401 29.700 0.009 0.000 0.742 55 E HN -0.035 nan 8.360 nan 0.000 0.466 56 S N 1.203 116.844 115.700 -0.098 0.000 2.447 56 S HA 0.066 4.536 4.470 -0.000 0.000 0.233 56 S C 2.012 176.122 174.600 -0.817 0.000 1.006 56 S CA 0.779 58.812 58.200 -0.278 0.000 0.957 56 S CB -0.181 62.965 63.200 -0.089 0.000 0.773 56 S HN 0.545 nan 8.310 nan 0.000 0.507 57 A N 1.327 123.635 122.820 -0.854 0.000 2.125 57 A HA 0.022 4.341 4.320 -0.000 0.000 0.219 57 A C 1.875 179.094 177.584 -0.608 0.000 1.156 57 A CA 0.631 51.978 52.037 -1.150 0.000 0.671 57 A CB -0.684 18.034 19.000 -0.470 0.000 0.794 57 A HN 0.542 nan 8.150 nan 0.000 0.459 58 I N -0.765 119.581 120.570 -0.372 0.000 2.423 58 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 58 I C 2.167 178.191 176.117 -0.155 0.000 1.151 58 I CA 1.216 62.399 61.300 -0.194 0.000 1.421 58 I CB -0.063 37.864 38.000 -0.122 0.000 1.079 58 I HN 0.339 nan 8.210 nan 0.000 0.431 59 R N -0.463 119.902 120.500 -0.224 0.000 2.297 59 R HA 0.131 4.471 4.340 -0.000 0.000 0.197 59 R C 0.258 176.652 176.300 0.155 0.000 0.943 59 R CA -0.001 56.074 56.100 -0.042 0.000 1.038 59 R CB 0.020 30.313 30.300 -0.011 0.000 0.957 59 R HN 0.238 nan 8.270 nan 0.000 0.484 60 F N -0.178 119.713 119.950 -0.099 0.000 2.377 60 F HA 0.288 4.815 4.527 -0.000 0.000 0.328 60 F C 1.708 177.465 175.800 -0.073 0.000 1.094 60 F CA -1.250 56.685 58.000 -0.109 0.000 1.093 60 F CB 0.930 39.839 39.000 -0.151 0.000 1.214 60 F HN 0.008 nan 8.300 nan 0.000 0.518 61 G N 0.216 109.086 108.800 0.117 0.000 2.608 61 G HA2 0.006 3.966 3.960 -0.000 0.000 0.212 61 G HA3 0.006 3.966 3.960 -0.000 0.000 0.212 61 G C -0.169 174.762 174.900 0.053 0.000 1.572 61 G CA -0.481 44.648 45.100 0.048 0.000 1.064 61 G HN 0.518 nan 8.290 nan 0.000 0.556 62 S N 0.584 116.289 115.700 0.010 0.000 3.513 62 S HA 0.283 4.752 4.470 -0.000 0.000 0.209 62 S C 0.567 175.155 174.600 -0.020 0.000 1.446 62 S CA -0.183 58.023 58.200 0.010 0.000 1.150 62 S CB 0.043 63.243 63.200 0.001 0.000 1.266 62 S HN 0.865 nan 8.310 nan 0.000 0.502 63 V N -1.155 118.734 119.914 -0.041 0.000 2.991 63 V HA 0.291 4.411 4.120 -0.000 0.000 0.355 63 V C 1.172 177.200 176.094 -0.110 0.000 1.384 63 V CA -0.096 62.123 62.300 -0.135 0.000 1.171 63 V CB -0.262 31.391 31.823 -0.283 0.000 1.190 63 V HN 0.528 nan 8.190 nan 0.000 0.540 64 S N -1.205 114.531 115.700 0.060 0.000 2.562 64 S HA 0.053 4.523 4.470 -0.000 0.000 0.221 64 S C 0.890 175.505 174.600 0.026 0.000 0.975 64 S CA 0.265 58.558 58.200 0.154 0.000 0.918 64 S CB -0.866 62.439 63.200 0.176 0.000 0.772 64 S HN 0.620 nan 8.310 nan 0.000 0.531 65 C N 2.527 121.822 119.300 -0.009 0.000 2.517 65 C HA 0.192 4.651 4.460 -0.000 0.000 0.403 65 C C 1.461 176.421 174.990 -0.049 0.000 1.467 65 C CA -0.078 58.923 59.018 -0.029 0.000 1.542 65 C CB -1.990 25.743 27.740 -0.011 0.000 2.482 65 C HN 0.816 nan 8.230 nan 0.000 0.610 66 L N 2.089 123.248 121.223 -0.106 0.000 4.001 66 L HA -0.243 4.097 4.340 -0.000 0.000 0.413 66 L C -0.020 176.740 176.870 -0.183 0.000 1.185 66 L CA 0.462 55.250 54.840 -0.086 0.000 0.963 66 L CB -1.656 40.426 42.059 0.039 0.000 1.976 66 L HN 0.832 nan 8.230 nan 0.000 0.939 67 Y N 0.160 120.192 120.300 -0.447 0.000 2.328 67 Y HA 0.595 5.145 4.550 -0.000 0.000 0.337 67 Y C -0.229 175.298 175.900 -0.622 0.000 1.008 67 Y CA -0.525 57.399 58.100 -0.293 0.000 1.129 67 Y CB 0.759 39.230 38.460 0.017 0.000 1.185 67 Y HN 0.007 nan 8.280 nan 0.000 0.476 68 Y N 3.476 123.433 120.300 -0.572 0.000 2.504 68 Y HA 0.278 4.828 4.550 -0.000 0.000 0.344 68 Y C -0.438 175.140 175.900 -0.535 0.000 1.023 68 Y CA -1.470 56.417 58.100 -0.355 0.000 1.020 68 Y CB 1.311 39.669 38.460 -0.169 0.000 1.282 68 Y HN 0.545 nan 8.280 nan 0.000 0.454 69 D N 2.308 122.667 120.400 -0.069 0.000 2.339 69 D HA 0.103 4.743 4.640 -0.000 0.000 0.245 69 D C -0.006 176.320 176.300 0.042 0.000 1.115 69 D CA 0.418 54.421 54.000 0.004 0.000 0.917 69 D CB 0.648 41.518 40.800 0.117 0.000 1.192 69 D HN 0.694 nan 8.370 nan 0.000 0.428 70 N N 0.522 119.266 118.700 0.074 0.000 2.850 70 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 70 N C 0.921 176.512 175.510 0.135 0.000 1.060 70 N CA 0.532 53.662 53.050 0.134 0.000 0.825 70 N CB -0.865 37.698 38.487 0.127 0.000 1.132 70 N HN 0.480 nan 8.380 nan 0.000 0.564 71 R N -0.594 119.896 120.500 -0.016 0.000 2.062 71 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 71 R C 0.132 176.352 176.300 -0.134 0.000 1.128 71 R CA 0.891 56.895 56.100 -0.160 0.000 0.960 71 R CB -0.076 30.042 30.300 -0.303 0.000 0.855 71 R HN 0.178 nan 8.270 nan 0.000 0.432 72 Y N -0.089 120.245 120.300 0.057 0.000 2.526 72 Y HA -0.090 4.459 4.550 -0.000 0.000 0.330 72 Y C 0.391 176.463 175.900 0.286 0.000 1.156 72 Y CA -0.266 57.889 58.100 0.092 0.000 1.419 72 Y CB 0.183 38.678 38.460 0.058 0.000 1.250 72 Y HN 0.005 nan 8.280 nan 0.000 0.540 73 W N 0.513 121.862 121.300 0.082 0.000 2.767 73 W HA 0.469 5.129 4.660 -0.000 0.000 0.375 73 W C -0.328 176.098 176.519 -0.156 0.000 1.461 73 W CA -1.370 55.935 57.345 -0.066 0.000 1.415 73 W CB 0.263 29.671 29.460 -0.086 0.000 1.581 73 W HN 0.141 nan 8.180 nan 0.000 0.672 74 T N 2.329 116.760 114.554 -0.205 0.000 2.806 74 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 74 T C 0.060 174.546 174.700 -0.358 0.000 0.966 74 T CA -0.564 61.263 62.100 -0.455 0.000 1.060 74 T CB 0.504 68.808 68.868 -0.940 0.000 0.927 74 T HN 0.219 nan 8.240 nan 0.000 0.485 75 M N 4.400 123.959 119.600 -0.069 0.000 2.238 75 M HA 0.151 4.631 4.480 -0.000 0.000 0.350 75 M C -0.329 176.171 176.300 0.333 0.000 1.321 75 M CA -0.358 55.022 55.300 0.133 0.000 1.097 75 M CB 0.454 33.113 32.600 0.099 0.000 1.713 75 M HN 0.702 nan 8.290 nan 0.000 0.455 76 W N 8.764 130.254 121.300 0.316 0.000 2.437 76 W HA 0.182 4.842 4.660 -0.000 0.000 0.312 76 W C -0.059 176.578 176.519 0.196 0.000 1.242 76 W CA -0.229 57.333 57.345 0.361 0.000 1.340 76 W CB 0.438 30.078 29.460 0.301 0.000 1.327 76 W HN 0.910 nan 8.180 nan 0.000 0.476 77 K N 1.868 122.056 120.400 -0.352 0.000 1.692 77 K HA -0.307 4.013 4.320 -0.000 0.000 0.132 77 K C -0.282 176.275 176.600 -0.073 0.000 1.028 77 K CA 1.623 57.722 56.287 -0.314 0.000 0.304 77 K CB -1.364 30.867 32.500 -0.449 0.000 0.686 77 K HN 0.535 nan 8.250 nan 0.000 0.815 78 L N 1.057 122.259 121.223 -0.034 0.000 2.327 78 L HA 0.491 4.830 4.340 -0.000 0.000 0.258 78 L C -2.431 174.410 176.870 -0.049 0.000 1.024 78 L CA -2.317 52.529 54.840 0.010 0.000 0.825 78 L CB 1.871 43.968 42.059 0.063 0.000 1.386 78 L HN 0.317 nan 8.230 nan 0.000 0.417 79 P HA 0.108 nan 4.420 nan 0.000 0.267 79 P C -0.696 176.243 177.300 -0.601 0.000 1.200 79 P CA 0.154 63.019 63.100 -0.392 0.000 0.772 79 P CB 0.340 31.639 31.700 -0.668 0.000 0.855 80 M N 2.660 122.068 119.600 -0.320 0.000 3.422 80 M HA 0.213 4.693 4.480 -0.000 0.000 0.248 80 M C -0.485 175.743 176.300 -0.120 0.000 1.433 80 M CA -0.175 55.035 55.300 -0.149 0.000 1.592 80 M CB -0.862 31.729 32.600 -0.015 0.000 1.078 80 M HN 0.169 nan 8.290 nan 0.000 0.578 81 F N 0.946 120.952 119.950 0.093 0.000 2.578 81 F HA 0.294 4.820 4.527 -0.000 0.000 0.376 81 F C 1.617 177.455 175.800 0.064 0.000 1.085 81 F CA 0.878 58.926 58.000 0.079 0.000 1.260 81 F CB 0.010 39.045 39.000 0.059 0.000 1.095 81 F HN 0.793 nan 8.300 nan 0.000 0.573 82 G N 1.035 109.979 108.800 0.239 0.000 2.184 82 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 82 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 82 G C 0.216 175.175 174.900 0.099 0.000 0.975 82 G CA -0.144 45.043 45.100 0.144 0.000 0.642 82 G HN 0.971 nan 8.290 nan 0.000 0.536 83 C N 0.748 120.104 119.300 0.092 0.000 2.576 83 C HA 0.736 5.196 4.460 -0.000 0.000 0.401 83 C C 1.546 176.567 174.990 0.051 0.000 1.314 83 C CA 0.001 59.058 59.018 0.066 0.000 1.855 83 C CB -0.138 27.637 27.740 0.058 0.000 2.537 83 C HN 0.497 nan 8.230 nan 0.000 0.578 84 R N 2.105 122.629 120.500 0.040 0.000 2.566 84 R HA 0.200 4.540 4.340 -0.000 0.000 0.388 84 R C -0.908 175.406 176.300 0.023 0.000 0.989 84 R CA -0.181 55.933 56.100 0.024 0.000 1.164 84 R CB 0.209 30.519 30.300 0.017 0.000 1.459 84 R HN 0.722 nan 8.270 nan 0.000 0.553 85 D N 0.613 121.032 120.400 0.032 0.000 2.441 85 D HA 0.216 4.856 4.640 -0.000 0.000 0.231 85 D C -1.885 174.438 176.300 0.038 0.000 1.073 85 D CA -2.495 51.524 54.000 0.031 0.000 0.850 85 D CB 1.968 42.787 40.800 0.032 0.000 1.062 85 D HN -0.196 nan 8.370 nan 0.000 0.524 86 P HA -0.127 nan 4.420 nan 0.000 0.218 86 P C 1.651 178.978 177.300 0.045 0.000 1.148 86 P CA 0.920 64.048 63.100 0.047 0.000 0.822 86 P CB 0.148 31.875 31.700 0.046 0.000 0.784 87 M N -0.980 118.643 119.600 0.037 0.000 2.213 87 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 87 M C 2.174 178.497 176.300 0.038 0.000 1.062 87 M CA 1.588 56.908 55.300 0.034 0.000 1.105 87 M CB -1.615 31.002 32.600 0.028 0.000 1.385 87 M HN 0.103 nan 8.290 nan 0.000 0.417 88 Q N -0.194 119.632 119.800 0.043 0.000 2.124 88 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 88 Q C 2.065 178.100 176.000 0.058 0.000 0.977 88 Q CA 1.388 57.222 55.803 0.051 0.000 0.850 88 Q CB 0.178 28.948 28.738 0.052 0.000 0.901 88 Q HN 0.349 nan 8.270 nan 0.000 0.429 89 V N 0.846 120.793 119.914 0.055 0.000 2.307 89 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 89 V C 2.239 178.359 176.094 0.044 0.000 1.045 89 V CA 1.502 63.836 62.300 0.056 0.000 1.024 89 V CB -0.562 31.295 31.823 0.057 0.000 0.651 89 V HN 0.374 nan 8.190 nan 0.000 0.449 90 L N -0.518 120.729 121.223 0.041 0.000 2.079 90 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 90 L C 2.795 179.674 176.870 0.015 0.000 1.081 90 L CA 1.642 56.499 54.840 0.028 0.000 0.752 90 L CB -0.624 41.454 42.059 0.031 0.000 0.896 90 L HN 0.236 nan 8.230 nan 0.000 0.433 91 R N -0.384 120.133 120.500 0.027 0.000 2.115 91 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 91 R C 2.178 178.498 176.300 0.035 0.000 1.111 91 R CA 0.891 57.009 56.100 0.029 0.000 0.976 91 R CB -0.133 30.192 30.300 0.042 0.000 0.870 91 R HN 0.351 nan 8.270 nan 0.000 0.445 92 E N 0.712 120.947 120.200 0.058 0.000 2.152 92 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 92 E C 2.049 178.592 176.600 -0.094 0.000 0.983 92 E CA 0.755 57.208 56.400 0.087 0.000 0.818 92 E CB -0.052 29.765 29.700 0.195 0.000 0.758 92 E HN 0.368 nan 8.360 nan 0.000 0.467 93 I N 0.602 121.121 120.570 -0.086 0.000 2.163 93 I HA -0.269 3.900 4.170 -0.000 0.000 0.243 93 I C 2.413 178.421 176.117 -0.182 0.000 1.085 93 I CA 0.861 62.074 61.300 -0.146 0.000 1.347 93 I CB -0.391 37.567 38.000 -0.070 0.000 1.044 93 I HN -0.062 nan 8.210 nan 0.000 0.408 94 V N 1.087 120.932 119.914 -0.114 0.000 2.255 94 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 94 V C 2.746 178.747 176.094 -0.154 0.000 1.051 94 V CA 2.145 64.381 62.300 -0.107 0.000 1.018 94 V CB -1.070 30.722 31.823 -0.053 0.000 0.641 94 V HN 0.517 nan 8.190 nan 0.000 0.445 95 A N -1.105 121.636 122.820 -0.131 0.000 1.908 95 A HA -0.302 4.017 4.320 -0.000 0.000 0.218 95 A C 2.431 179.744 177.584 -0.452 0.000 1.181 95 A CA 2.207 54.175 52.037 -0.115 0.000 0.627 95 A CB -1.206 17.872 19.000 0.131 0.000 0.818 95 A HN 0.634 nan 8.150 nan 0.000 0.445 96 C N -0.125 118.622 119.300 -0.922 0.000 2.453 96 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 96 C C 3.221 177.769 174.990 -0.736 0.000 1.262 96 C CA 2.304 60.362 59.018 -1.600 0.000 1.718 96 C CB -1.443 25.320 27.740 -1.629 0.000 2.031 96 C HN 0.747 nan 8.230 nan 0.000 0.480 97 T N -1.099 113.188 114.554 -0.445 0.000 2.915 97 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 97 T C 1.887 176.457 174.700 -0.215 0.000 1.071 97 T CA 1.808 63.752 62.100 -0.259 0.000 1.132 97 T CB -0.520 68.236 68.868 -0.185 0.000 0.878 97 T HN 0.740 nan 8.240 nan 0.000 0.479 98 K N 1.432 121.695 120.400 -0.228 0.000 2.057 98 K HA 0.127 4.447 4.320 -0.000 0.000 0.206 98 K C 2.581 179.049 176.600 -0.220 0.000 1.050 98 K CA 1.067 57.248 56.287 -0.177 0.000 0.935 98 K CB -0.550 31.870 32.500 -0.133 0.000 0.715 98 K HN 0.395 nan 8.250 nan 0.000 0.439 99 A N 0.129 122.767 122.820 -0.303 0.000 1.968 99 A HA 0.012 4.331 4.320 -0.000 0.000 0.217 99 A C 0.511 177.629 177.584 -0.778 0.000 1.169 99 A CA 0.788 52.549 52.037 -0.461 0.000 0.638 99 A CB -0.082 18.714 19.000 -0.340 0.000 0.812 99 A HN 0.295 nan 8.150 nan 0.000 0.446 100 F N -0.457 119.332 119.950 -0.269 0.000 2.531 100 F HA 0.309 4.836 4.527 -0.000 0.000 0.333 100 F C -1.753 173.928 175.800 -0.198 0.000 1.292 100 F CA -1.760 56.098 58.000 -0.238 0.000 1.184 100 F CB 1.546 40.319 39.000 -0.379 0.000 1.426 100 F HN 0.075 nan 8.300 nan 0.000 0.559 101 P HA -0.092 nan 4.420 nan 0.000 0.226 101 P C 0.325 177.586 177.300 -0.065 0.000 1.153 101 P CA 1.272 64.327 63.100 -0.075 0.000 0.777 101 P CB 0.445 32.096 31.700 -0.081 0.000 0.794 102 D N -0.667 119.716 120.400 -0.029 0.000 2.402 102 D HA 0.256 4.896 4.640 -0.000 0.000 0.216 102 D C 0.668 176.928 176.300 -0.066 0.000 1.128 102 D CA -0.015 53.957 54.000 -0.047 0.000 0.833 102 D CB 0.672 41.467 40.800 -0.009 0.000 0.971 102 D HN 0.120 nan 8.370 nan 0.000 0.503 103 A N 0.129 122.920 122.820 -0.049 0.000 2.294 103 A HA 0.508 4.828 4.320 -0.000 0.000 0.330 103 A C -0.778 176.698 177.584 -0.180 0.000 1.133 103 A CA -0.505 51.499 52.037 -0.055 0.000 0.836 103 A CB 0.707 19.739 19.000 0.054 0.000 1.190 103 A HN -0.003 nan 8.150 nan 0.000 0.492 104 Y N 0.324 120.500 120.300 -0.207 0.000 2.377 104 Y HA 0.405 4.955 4.550 -0.000 0.000 0.330 104 Y C 0.262 176.106 175.900 -0.093 0.000 1.108 104 Y CA 0.544 58.502 58.100 -0.236 0.000 1.308 104 Y CB 1.076 39.293 38.460 -0.404 0.000 1.216 104 Y HN 0.316 nan 8.280 nan 0.000 0.518 105 V N 4.982 125.000 119.914 0.173 0.000 2.638 105 V HA 0.569 4.689 4.120 -0.000 0.000 0.306 105 V C -0.639 175.583 176.094 0.214 0.000 1.052 105 V CA -1.156 61.278 62.300 0.224 0.000 0.885 105 V CB 1.896 33.739 31.823 0.035 0.000 0.999 105 V HN 0.779 nan 8.190 nan 0.000 0.424 106 R N 3.798 124.439 120.500 0.235 0.000 2.750 106 R HA 0.844 5.184 4.340 -0.000 0.000 0.281 106 R C -1.665 174.548 176.300 -0.145 0.000 0.972 106 R CA -0.872 55.215 56.100 -0.023 0.000 0.912 106 R CB 2.245 32.460 30.300 -0.143 0.000 1.187 106 R HN 0.535 nan 8.270 nan 0.000 0.464 107 L N 3.460 124.455 121.223 -0.381 0.000 2.289 107 L HA 0.513 4.853 4.340 -0.000 0.000 0.285 107 L C -0.543 176.052 176.870 -0.459 0.000 1.049 107 L CA -0.397 54.190 54.840 -0.422 0.000 0.804 107 L CB 1.701 43.409 42.059 -0.584 0.000 1.195 107 L HN 0.674 nan 8.230 nan 0.000 0.428 108 V N 2.164 121.875 119.914 -0.338 0.000 3.155 108 V HA 1.079 5.198 4.120 -0.000 0.000 0.313 108 V C -0.683 175.154 176.094 -0.428 0.000 1.162 108 V CA -0.204 61.851 62.300 -0.408 0.000 1.048 108 V CB 1.453 32.983 31.823 -0.489 0.000 1.092 108 V HN 1.189 nan 8.190 nan 0.000 0.447 109 A N 0.997 123.488 122.820 -0.548 0.000 2.520 109 A HA 0.901 5.220 4.320 -0.000 0.000 0.298 109 A C -1.582 175.631 177.584 -0.618 0.000 1.051 109 A CA -0.422 51.352 52.037 -0.438 0.000 0.690 109 A CB 1.482 20.433 19.000 -0.082 0.000 1.281 109 A HN 0.886 nan 8.150 nan 0.000 0.402 110 F N 0.985 120.906 119.950 -0.048 0.000 2.480 110 F HA 0.515 5.042 4.527 -0.000 0.000 0.329 110 F C 0.157 175.928 175.800 -0.048 0.000 1.091 110 F CA -0.581 57.377 58.000 -0.070 0.000 0.972 110 F CB 1.923 40.926 39.000 0.005 0.000 1.150 110 F HN 0.546 nan 8.300 nan 0.000 0.467 111 D N 1.930 122.368 120.400 0.063 0.000 2.280 111 D HA 0.101 4.741 4.640 -0.000 0.000 0.236 111 D C 0.502 176.899 176.300 0.161 0.000 1.082 111 D CA -0.303 53.763 54.000 0.109 0.000 0.834 111 D CB 0.833 41.597 40.800 -0.059 0.000 1.100 111 D HN 0.598 nan 8.370 nan 0.000 0.486 112 N N 3.306 122.122 118.700 0.194 0.000 2.422 112 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 112 N C 0.810 176.377 175.510 0.095 0.000 1.080 112 N CA 0.493 53.624 53.050 0.136 0.000 0.893 112 N CB 0.216 38.791 38.487 0.146 0.000 0.973 112 N HN 0.389 nan 8.380 nan 0.000 0.456 113 Q N 1.016 120.881 119.800 0.108 0.000 2.089 113 Q HA 0.105 4.445 4.340 -0.000 0.000 0.195 113 Q C 1.360 177.397 176.000 0.063 0.000 0.963 113 Q CA 1.001 56.853 55.803 0.081 0.000 0.834 113 Q CB 0.009 28.805 28.738 0.095 0.000 0.906 113 Q HN 0.479 nan 8.270 nan 0.000 0.452 114 K N 0.731 121.170 120.400 0.065 0.000 2.365 114 K HA -0.031 4.289 4.320 -0.000 0.000 0.197 114 K C 0.261 176.880 176.600 0.032 0.000 1.042 114 K CA -0.027 56.284 56.287 0.040 0.000 0.987 114 K CB 0.163 32.679 32.500 0.027 0.000 0.779 114 K HN 0.156 nan 8.250 nan 0.000 0.484 115 Q N 0.919 120.746 119.800 0.044 0.000 2.447 115 Q HA -0.196 4.144 4.340 -0.000 0.000 0.348 115 Q C -1.627 174.397 176.000 0.040 0.000 1.421 115 Q CA 0.107 55.932 55.803 0.038 0.000 0.978 115 Q CB -0.920 27.828 28.738 0.017 0.000 1.191 115 Q HN 0.115 nan 8.270 nan 0.000 0.371 116 V N 1.174 121.127 119.914 0.065 0.000 3.147 116 V HA 0.318 4.437 4.120 -0.000 0.000 0.299 116 V C -1.018 175.147 176.094 0.119 0.000 1.302 116 V CA -0.539 61.803 62.300 0.069 0.000 1.015 116 V CB 2.190 34.013 31.823 0.001 0.000 1.086 116 V HN 0.501 nan 8.190 nan 0.000 0.437 117 Q N 2.484 122.368 119.800 0.140 0.000 2.311 117 Q HA 0.245 4.585 4.340 -0.000 0.000 0.272 117 Q C 0.021 175.896 176.000 -0.209 0.000 1.012 117 Q CA 0.417 56.195 55.803 -0.042 0.000 0.891 117 Q CB 1.097 29.780 28.738 -0.090 0.000 1.201 117 Q HN 0.742 nan 8.270 nan 0.000 0.391 118 I N 4.005 124.350 120.570 -0.375 0.000 4.187 118 I HA 0.142 4.312 4.170 -0.000 0.000 0.326 118 I C -0.527 175.345 176.117 -0.408 0.000 1.302 118 I CA 0.154 61.150 61.300 -0.507 0.000 1.196 118 I CB 0.688 38.074 38.000 -1.023 0.000 1.095 118 I HN 0.801 nan 8.210 nan 0.000 0.411 119 M N -1.490 117.922 119.600 -0.314 0.000 2.833 119 M HA 0.808 5.288 4.480 -0.000 0.000 0.270 119 M C -0.726 175.477 176.300 -0.162 0.000 1.209 119 M CA -0.414 54.799 55.300 -0.145 0.000 0.826 119 M CB 1.487 34.114 32.600 0.045 0.000 1.657 119 M HN -0.203 nan 8.290 nan 0.000 0.492 120 G N 0.943 109.709 108.800 -0.058 0.000 2.443 120 G HA2 0.600 4.560 3.960 -0.000 0.000 0.303 120 G HA3 0.600 4.560 3.960 -0.000 0.000 0.303 120 G C -1.974 172.944 174.900 0.030 0.000 1.613 120 G CA -0.498 44.514 45.100 -0.146 0.000 0.879 120 G HN 1.819 nan 8.290 nan 0.000 0.632 121 F N -0.136 119.790 119.950 -0.040 0.000 2.719 121 F HA 0.766 5.293 4.527 -0.000 0.000 0.309 121 F C -1.391 174.427 175.800 0.030 0.000 1.138 121 F CA -1.619 56.399 58.000 0.030 0.000 0.943 121 F CB 1.237 40.354 39.000 0.195 0.000 1.304 121 F HN 0.560 nan 8.300 nan 0.000 0.445 122 L N 2.654 124.011 121.223 0.224 0.000 2.410 122 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 122 L C 0.674 177.631 176.870 0.145 0.000 1.152 122 L CA 0.155 55.035 54.840 0.067 0.000 0.855 122 L CB 1.564 43.571 42.059 -0.087 0.000 1.129 122 L HN 0.801 nan 8.230 nan 0.000 0.463 123 V N 1.067 121.002 119.914 0.035 0.000 3.635 123 V HA 0.337 4.457 4.120 -0.000 0.000 0.266 123 V C 0.235 176.316 176.094 -0.020 0.000 1.316 123 V CA 0.138 62.468 62.300 0.050 0.000 1.060 123 V CB -0.272 31.557 31.823 0.010 0.000 0.820 123 V HN 0.841 nan 8.190 nan 0.000 0.447 124 Q N 1.520 121.282 119.800 -0.064 0.000 2.340 124 Q HA 0.571 4.911 4.340 -0.000 0.000 0.276 124 Q C -1.080 174.784 176.000 -0.226 0.000 1.048 124 Q CA -0.810 54.915 55.803 -0.129 0.000 0.832 124 Q CB 2.711 31.375 28.738 -0.124 0.000 1.373 124 Q HN 0.677 nan 8.270 nan 0.000 0.409 125 R N 2.764 123.062 120.500 -0.337 0.000 2.750 125 R HA 0.682 5.022 4.340 -0.000 0.000 0.281 125 R C -2.659 173.329 176.300 -0.521 0.000 0.972 125 R CA -1.710 54.008 56.100 -0.636 0.000 0.912 125 R CB 1.652 31.607 30.300 -0.575 0.000 1.187 125 R HN 0.366 nan 8.270 nan 0.000 0.464 126 P HA 0.021 nan 4.420 nan 0.000 0.267 126 P C -0.532 176.663 177.300 -0.175 0.000 1.200 126 P CA -0.128 62.774 63.100 -0.331 0.000 0.772 126 P CB 0.824 32.340 31.700 -0.307 0.000 0.855 127 K N 0.528 120.874 120.400 -0.091 0.000 2.283 127 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 127 K C 1.635 178.251 176.600 0.026 0.000 1.048 127 K CA 1.702 57.977 56.287 -0.019 0.000 0.948 127 K CB -0.368 32.121 32.500 -0.018 0.000 0.742 127 K HN 0.626 nan 8.250 nan 0.000 0.458 128 T N -1.738 112.824 114.554 0.012 0.000 3.100 128 T HA 0.206 4.556 4.350 -0.000 0.000 0.253 128 T C 0.731 175.486 174.700 0.092 0.000 1.118 128 T CA -0.164 61.962 62.100 0.043 0.000 1.058 128 T CB 0.056 68.942 68.868 0.030 0.000 0.953 128 T HN 0.058 nan 8.240 nan 0.000 0.515 129 A N 1.721 124.616 122.820 0.124 0.000 2.524 129 A HA 0.391 4.710 4.320 -0.000 0.000 0.250 129 A C 1.142 178.911 177.584 0.308 0.000 1.078 129 A CA -0.401 51.787 52.037 0.250 0.000 0.761 129 A CB 0.034 19.202 19.000 0.280 0.000 1.012 129 A HN 0.511 nan 8.150 nan 0.000 0.500 130 R N 1.145 121.781 120.500 0.226 0.000 2.476 130 R HA 0.041 4.381 4.340 -0.000 0.000 0.276 130 R C -0.343 176.002 176.300 0.074 0.000 0.941 130 R CA 0.453 56.608 56.100 0.093 0.000 1.088 130 R CB 0.496 30.821 30.300 0.042 0.000 1.216 130 R HN 0.868 nan 8.270 nan 0.000 0.533 131 D N 0.543 121.080 120.400 0.227 0.000 2.336 131 D HA -0.017 4.623 4.640 -0.000 0.000 0.228 131 D C 0.216 176.662 176.300 0.244 0.000 1.120 131 D CA -0.223 53.886 54.000 0.183 0.000 0.839 131 D CB -0.333 40.581 40.800 0.190 0.000 0.932 131 D HN 0.172 nan 8.370 nan 0.000 0.509 132 F N -1.231 118.769 119.950 0.082 0.000 2.603 132 F HA 0.696 5.223 4.527 -0.000 0.000 0.317 132 F C -0.873 174.931 175.800 0.006 0.000 1.066 132 F CA -1.187 56.854 58.000 0.070 0.000 0.941 132 F CB 1.411 40.501 39.000 0.150 0.000 1.291 132 F HN -0.361 nan 8.300 nan 0.000 0.472 133 Q N 2.684 122.427 119.800 -0.094 0.000 2.309 133 Q HA 0.467 4.807 4.340 -0.000 0.000 0.264 133 Q C -2.676 173.284 176.000 -0.067 0.000 1.008 133 Q CA -2.098 53.569 55.803 -0.227 0.000 0.853 133 Q CB 2.097 30.707 28.738 -0.213 0.000 1.314 133 Q HN 0.470 nan 8.270 nan 0.000 0.448 134 P HA 0.054 nan 4.420 nan 0.000 0.272 134 P C 0.120 177.407 177.300 -0.022 0.000 1.223 134 P CA 0.130 63.234 63.100 0.007 0.000 0.784 134 P CB 0.699 32.380 31.700 -0.030 0.000 0.923 135 A N 3.712 126.545 122.820 0.021 0.000 1.915 135 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 135 A C 1.744 179.314 177.584 -0.024 0.000 1.198 135 A CA 2.382 54.427 52.037 0.013 0.000 0.647 135 A CB -1.540 17.491 19.000 0.051 0.000 0.825 135 A HN 0.781 nan 8.150 nan 0.000 0.456 136 N N -1.232 117.454 118.700 -0.023 0.000 2.515 136 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 136 N C 0.810 176.278 175.510 -0.070 0.000 1.109 136 N CA 0.784 53.816 53.050 -0.031 0.000 0.903 136 N CB -0.061 38.417 38.487 -0.015 0.000 0.969 136 N HN 0.474 nan 8.380 nan 0.000 0.450 137 K N 0.386 120.720 120.400 -0.109 0.000 2.399 137 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 137 K C 1.174 177.629 176.600 -0.241 0.000 1.023 137 K CA -0.233 55.965 56.287 -0.148 0.000 1.127 137 K CB 0.548 32.963 32.500 -0.143 0.000 0.856 137 K HN 0.103 nan 8.250 nan 0.000 0.514 138 R N 0.776 121.083 120.500 -0.320 0.000 2.119 138 R HA -0.020 4.320 4.340 -0.000 0.000 0.222 138 R C 0.783 176.624 176.300 -0.764 0.000 1.088 138 R CA 0.824 56.527 56.100 -0.662 0.000 0.984 138 R CB 0.314 30.105 30.300 -0.847 0.000 0.884 138 R HN 0.056 nan 8.270 nan 0.000 0.447 139 S N -0.816 114.665 115.700 -0.365 0.000 2.568 139 S HA 0.623 5.093 4.470 -0.000 0.000 0.293 139 S C -0.218 174.332 174.600 -0.083 0.000 1.089 139 S CA -0.940 57.169 58.200 -0.152 0.000 0.945 139 S CB 2.165 65.411 63.200 0.077 0.000 1.077 139 S HN -0.005 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.889 119.914 -0.042 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556