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 2ae6_1_B DATA FIRST_RESID 2 DATA SEQUENCE STSLTIRLVA EADWPALHAL DQIIXXXXXX XXXXXXXXLA AYQEKXKDET DATA SEQUENCE IFVAISGQQL AGFIEVHPPT SLAAHQKQWL LSIGVSPDFQ DQGIGGSLLS DATA SEQUENCE YIKDXAEISG IHKLSLRVXA TNQEAIRFYE KHGFVQEAHF KEEFYINGHY DATA SEQUENCE CDDYQYAYFI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.016 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.206 63.200 0.011 0.000 0.593 3 T N -0.993 113.573 114.554 0.018 0.000 2.906 3 T HA 0.872 5.223 4.350 0.000 0.000 0.295 3 T C -0.333 174.380 174.700 0.021 0.000 1.061 3 T CA -0.178 61.937 62.100 0.025 0.000 1.000 3 T CB 1.469 70.358 68.868 0.034 0.000 1.103 3 T HN 1.923 nan 8.240 nan 0.000 0.486 4 S N 2.387 118.098 115.700 0.019 0.000 2.548 4 S HA 0.725 5.195 4.470 0.000 0.000 0.286 4 S C -1.238 173.361 174.600 -0.002 0.000 1.098 4 S CA -0.946 57.259 58.200 0.009 0.000 0.930 4 S CB 1.818 65.020 63.200 0.004 0.000 1.070 4 S HN 1.004 nan 8.310 nan 0.000 0.480 5 L N 3.342 124.558 121.223 -0.011 0.000 2.404 5 L HA 0.587 4.927 4.340 0.000 0.000 0.272 5 L C -1.258 175.587 176.870 -0.042 0.000 0.980 5 L CA -0.083 54.737 54.840 -0.034 0.000 0.836 5 L CB 1.595 43.640 42.059 -0.023 0.000 1.238 5 L HN 0.945 nan 8.230 nan 0.000 0.408 6 T N 6.007 120.522 114.554 -0.066 0.000 2.829 6 T HA 0.619 4.969 4.350 0.000 0.000 0.280 6 T C -0.173 174.454 174.700 -0.120 0.000 0.999 6 T CA -0.270 61.788 62.100 -0.070 0.000 0.983 6 T CB 1.863 70.699 68.868 -0.053 0.000 0.968 6 T HN 0.430 nan 8.240 nan 0.000 0.446 7 I N 4.067 124.540 120.570 -0.162 0.000 2.418 7 I HA 0.605 4.775 4.170 0.000 0.000 0.287 7 I C 0.011 175.918 176.117 -0.350 0.000 1.008 7 I CA -0.831 60.272 61.300 -0.327 0.000 1.104 7 I CB 1.355 39.038 38.000 -0.527 0.000 1.264 7 I HN 0.622 nan 8.210 nan 0.000 0.438 8 R N 4.442 124.805 120.500 -0.230 0.000 2.734 8 R HA 0.604 4.945 4.340 0.000 0.000 0.271 8 R C -1.397 174.963 176.300 0.100 0.000 1.021 8 R CA -1.159 54.929 56.100 -0.021 0.000 0.893 8 R CB 1.035 31.341 30.300 0.009 0.000 1.244 8 R HN 0.293 nan 8.270 nan 0.000 0.464 9 L N 1.410 122.770 121.223 0.228 0.000 2.559 9 L HA 0.072 4.412 4.340 0.000 0.000 0.282 9 L C 0.093 176.894 176.870 -0.115 0.000 1.232 9 L CA 0.276 55.108 54.840 -0.013 0.000 0.885 9 L CB 0.888 42.948 42.059 0.002 0.000 1.131 9 L HN 0.528 nan 8.230 nan 0.000 0.498 10 V N 6.143 125.914 119.914 -0.238 0.000 2.788 10 V HA 0.420 4.540 4.120 0.000 0.000 0.307 10 V C 0.533 176.517 176.094 -0.184 0.000 1.069 10 V CA 0.386 62.512 62.300 -0.289 0.000 1.173 10 V CB 0.555 32.090 31.823 -0.480 0.000 0.925 10 V HN 1.092 nan 8.190 nan 0.000 0.492 11 A N 4.495 127.201 122.820 -0.190 0.000 2.384 11 A HA 0.555 4.875 4.320 0.000 0.000 0.312 11 A C 0.778 178.365 177.584 0.004 0.000 1.113 11 A CA -0.338 51.668 52.037 -0.052 0.000 0.779 11 A CB 1.159 20.138 19.000 -0.035 0.000 1.307 11 A HN 0.930 nan 8.150 nan 0.000 0.436 12 E N 0.577 120.879 120.200 0.171 0.000 2.136 12 E HA -0.296 4.054 4.350 0.000 0.000 0.202 12 E C 1.949 178.718 176.600 0.282 0.000 1.019 12 E CA 1.787 58.382 56.400 0.326 0.000 0.819 12 E CB -0.134 29.672 29.700 0.176 0.000 0.739 12 E HN 0.772 nan 8.360 nan 0.000 0.458 13 A N 0.944 123.827 122.820 0.106 0.000 2.172 13 A HA -0.156 4.164 4.320 0.000 0.000 0.216 13 A C 1.400 178.990 177.584 0.011 0.000 1.154 13 A CA 1.155 53.230 52.037 0.064 0.000 0.701 13 A CB -0.054 18.962 19.000 0.026 0.000 0.789 13 A HN 0.134 nan 8.150 nan 0.000 0.465 14 D N -0.932 119.403 120.400 -0.109 0.000 2.194 14 D HA -0.124 4.517 4.640 0.000 0.000 0.204 14 D C 1.493 177.671 176.300 -0.204 0.000 0.964 14 D CA 0.716 54.573 54.000 -0.238 0.000 0.846 14 D CB -0.355 40.181 40.800 -0.439 0.000 0.962 14 D HN 0.740 nan 8.370 nan 0.000 0.490 15 W N 1.265 122.577 121.300 0.020 0.000 2.321 15 W HA -0.113 4.547 4.660 0.000 0.000 0.306 15 W C -0.528 176.042 176.519 0.085 0.000 1.217 15 W CA 0.658 58.041 57.345 0.062 0.000 1.257 15 W CB -1.715 27.771 29.460 0.044 0.000 1.145 15 W HN 0.177 nan 8.180 nan 0.000 0.509 16 P HA -0.264 nan 4.420 nan 0.000 0.215 16 P C 1.551 178.924 177.300 0.123 0.000 1.157 16 P CA 3.087 66.294 63.100 0.178 0.000 0.874 16 P CB -0.428 31.340 31.700 0.115 0.000 0.790 17 A N -1.012 121.842 122.820 0.056 0.000 1.898 17 A HA -0.146 4.174 4.320 0.000 0.000 0.216 17 A C 2.309 179.885 177.584 -0.013 0.000 1.181 17 A CA 1.267 53.308 52.037 0.006 0.000 0.620 17 A CB -1.588 17.396 19.000 -0.027 0.000 0.819 17 A HN 0.104 nan 8.150 nan 0.000 0.442 18 L N -1.385 119.829 121.223 -0.015 0.000 2.017 18 L HA -0.219 4.121 4.340 0.000 0.000 0.208 18 L C 2.706 179.536 176.870 -0.066 0.000 1.073 18 L CA 2.023 56.844 54.840 -0.031 0.000 0.745 18 L CB -0.558 41.456 42.059 -0.075 0.000 0.894 18 L HN 0.715 nan 8.230 nan 0.000 0.432 19 H N -0.053 118.931 119.070 -0.142 0.000 2.319 19 H HA -0.204 4.352 4.556 0.000 0.000 0.297 19 H C 2.010 177.156 175.328 -0.303 0.000 1.097 19 H CA 1.868 57.630 56.048 -0.477 0.000 1.285 19 H CB -0.083 29.560 29.762 -0.198 0.000 1.368 19 H HN 0.337 nan 8.280 nan 0.000 0.495 20 A N 1.171 123.808 122.820 -0.306 0.000 1.877 20 A HA -0.120 4.201 4.320 0.000 0.000 0.216 20 A C 2.701 180.164 177.584 -0.201 0.000 1.186 20 A CA 1.558 53.426 52.037 -0.282 0.000 0.620 20 A CB -1.075 17.860 19.000 -0.110 0.000 0.822 20 A HN 0.545 nan 8.150 nan 0.000 0.443 21 L N -0.617 120.539 121.223 -0.112 0.000 2.027 21 L HA -0.173 4.167 4.340 0.000 0.000 0.206 21 L C 2.252 179.109 176.870 -0.022 0.000 1.074 21 L CA 2.179 57.005 54.840 -0.024 0.000 0.745 21 L CB -0.507 41.592 42.059 0.067 0.000 0.898 21 L HN 0.482 nan 8.230 nan 0.000 0.433 22 D N -0.574 119.774 120.400 -0.086 0.000 2.265 22 D HA -0.229 4.411 4.640 0.000 0.000 0.208 22 D C 1.968 178.204 176.300 -0.106 0.000 0.977 22 D CA 1.107 55.068 54.000 -0.064 0.000 0.871 22 D CB 0.235 40.929 40.800 -0.176 0.000 0.925 22 D HN 0.543 nan 8.370 nan 0.000 0.485 23 Q N -0.348 119.330 119.800 -0.202 0.000 2.187 23 Q HA -0.017 4.323 4.340 0.000 0.000 0.199 23 Q C 2.304 178.248 176.000 -0.094 0.000 0.957 23 Q CA 0.643 56.343 55.803 -0.172 0.000 0.857 23 Q CB 0.205 28.784 28.738 -0.265 0.000 0.929 23 Q HN 0.419 nan 8.270 nan 0.000 0.453 24 I N 0.780 121.305 120.570 -0.075 0.000 3.111 24 I HA 0.001 4.171 4.170 0.000 0.000 0.272 24 I C 1.108 177.213 176.117 -0.020 0.000 1.268 24 I CA 0.411 61.686 61.300 -0.042 0.000 1.467 24 I CB -0.201 37.781 38.000 -0.030 0.000 1.087 24 I HN 0.138 nan 8.210 nan 0.000 0.467 41 A N 0.233 122.946 122.820 -0.178 0.000 2.119 41 A HA 0.295 4.615 4.320 0.000 0.000 0.216 41 A C 2.012 179.517 177.584 -0.132 0.000 1.152 41 A CA 1.362 53.310 52.037 -0.148 0.000 0.708 41 A CB -0.374 18.552 19.000 -0.123 0.000 0.805 41 A HN 0.532 nan 8.150 nan 0.000 0.460 42 A N -1.084 121.683 122.820 -0.089 0.000 1.898 42 A HA -0.114 4.206 4.320 0.000 0.000 0.216 42 A C 2.051 179.605 177.584 -0.050 0.000 1.181 42 A CA 1.509 53.508 52.037 -0.064 0.000 0.620 42 A CB -0.794 18.190 19.000 -0.027 0.000 0.819 42 A HN 0.678 nan 8.150 nan 0.000 0.442 43 Y N 0.602 120.820 120.300 -0.136 0.000 2.128 43 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 43 Y C 2.636 178.407 175.900 -0.214 0.000 1.154 43 Y CA 2.364 60.404 58.100 -0.100 0.000 1.149 43 Y CB -0.215 38.242 38.460 -0.006 0.000 0.976 43 Y HN 0.412 nan 8.280 nan 0.000 0.505 44 Q N -0.322 119.339 119.800 -0.232 0.000 2.170 44 Q HA -0.210 4.130 4.340 0.000 0.000 0.203 44 Q C 2.102 177.727 176.000 -0.626 0.000 0.976 44 Q CA 1.431 56.862 55.803 -0.619 0.000 0.858 44 Q CB -0.120 28.334 28.738 -0.472 0.000 0.907 44 Q HN 0.541 nan 8.270 nan 0.000 0.433 45 E N 1.122 121.097 120.200 -0.374 0.000 2.033 45 E HA -0.033 4.318 4.350 0.000 0.000 0.189 45 E C 0.839 177.270 176.600 -0.282 0.000 0.979 45 E CA 0.441 56.666 56.400 -0.292 0.000 0.802 45 E CB 0.099 29.684 29.700 -0.190 0.000 0.763 45 E HN 0.174 nan 8.360 nan 0.000 0.449 49 D N 1.726 122.053 120.400 -0.121 0.000 2.328 49 D HA 0.058 4.698 4.640 0.000 0.000 0.226 49 D C -0.273 175.983 176.300 -0.073 0.000 1.066 49 D CA 0.688 54.636 54.000 -0.087 0.000 0.861 49 D CB 0.431 41.174 40.800 -0.095 0.000 0.912 49 D HN 0.226 nan 8.370 nan 0.000 0.521 50 E N -0.235 119.921 120.200 -0.073 0.000 2.266 50 E HA 0.292 4.642 4.350 0.000 0.000 0.268 50 E C -0.685 175.872 176.600 -0.071 0.000 0.879 50 E CA -0.465 55.896 56.400 -0.065 0.000 0.762 50 E CB 2.057 31.709 29.700 -0.081 0.000 1.199 50 E HN -0.176 nan 8.360 nan 0.000 0.422 51 T N 3.291 117.786 114.554 -0.098 0.000 2.747 51 T HA 0.413 4.763 4.350 0.000 0.000 0.301 51 T C 0.138 174.665 174.700 -0.288 0.000 0.952 51 T CA -0.175 61.796 62.100 -0.216 0.000 0.983 51 T CB -0.275 68.468 68.868 -0.209 0.000 0.930 51 T HN 0.241 nan 8.240 nan 0.000 0.494 52 I N 3.655 123.981 120.570 -0.406 0.000 2.436 52 I HA 0.503 4.673 4.170 0.000 0.000 0.289 52 I C -0.749 175.054 176.117 -0.523 0.000 1.010 52 I CA -0.928 60.183 61.300 -0.314 0.000 1.098 52 I CB 1.506 39.358 38.000 -0.246 0.000 1.266 52 I HN 0.447 nan 8.210 nan 0.000 0.434 53 F N 5.160 125.102 119.950 -0.013 0.000 2.492 53 F HA 0.656 5.184 4.527 0.000 0.000 0.327 53 F C 0.003 175.753 175.800 -0.083 0.000 1.079 53 F CA -1.010 56.955 58.000 -0.060 0.000 0.967 53 F CB 1.838 40.819 39.000 -0.032 0.000 1.169 53 F HN 0.045 nan 8.300 nan 0.000 0.472 54 V N 1.998 121.918 119.914 0.009 0.000 2.604 54 V HA 0.818 4.938 4.120 0.000 0.000 0.305 54 V C -0.890 175.136 176.094 -0.113 0.000 1.043 54 V CA -0.731 61.536 62.300 -0.055 0.000 0.888 54 V CB 1.704 33.447 31.823 -0.134 0.000 0.995 54 V HN 0.900 nan 8.190 nan 0.000 0.429 55 A N 7.564 130.314 122.820 -0.117 0.000 2.260 55 A HA 0.759 5.080 4.320 0.000 0.000 0.314 55 A C -0.709 176.756 177.584 -0.198 0.000 1.257 55 A CA -0.450 51.490 52.037 -0.161 0.000 0.871 55 A CB 0.243 19.148 19.000 -0.158 0.000 1.166 55 A HN 0.598 nan 8.150 nan 0.000 0.522 56 I N 2.316 122.777 120.570 -0.181 0.000 2.355 56 I HA 0.298 4.468 4.170 0.000 0.000 0.288 56 I C 0.416 176.423 176.117 -0.183 0.000 0.999 56 I CA -0.084 61.100 61.300 -0.193 0.000 1.163 56 I CB 1.088 39.009 38.000 -0.132 0.000 1.316 56 I HN 0.513 nan 8.210 nan 0.000 0.454 57 S N 4.642 120.181 115.700 -0.269 0.000 2.448 57 S HA 0.654 5.124 4.470 0.000 0.000 0.320 57 S C 0.780 175.358 174.600 -0.037 0.000 1.071 57 S CA 0.471 58.577 58.200 -0.155 0.000 1.113 57 S CB 0.584 63.657 63.200 -0.212 0.000 0.972 57 S HN 1.098 nan 8.310 nan 0.000 0.465 58 G N 4.628 113.432 108.800 0.006 0.000 2.620 58 G HA2 -0.337 3.623 3.960 0.000 0.000 0.315 58 G HA3 -0.337 3.623 3.960 0.000 0.000 0.315 58 G C 0.361 175.254 174.900 -0.010 0.000 1.179 58 G CA 0.930 46.043 45.100 0.020 0.000 0.971 58 G HN 0.691 nan 8.290 nan 0.000 0.544 59 Q N 0.629 120.428 119.800 -0.002 0.000 2.112 59 Q HA 0.428 4.768 4.340 0.000 0.000 0.222 59 Q C 0.470 176.451 176.000 -0.032 0.000 0.798 59 Q CA 0.193 55.984 55.803 -0.019 0.000 1.060 59 Q CB 0.525 29.262 28.738 -0.003 0.000 1.184 59 Q HN 0.635 nan 8.270 nan 0.000 0.475 60 Q N 0.199 119.967 119.800 -0.054 0.000 2.266 60 Q HA 0.361 4.701 4.340 0.000 0.000 0.261 60 Q C -1.167 174.678 176.000 -0.258 0.000 0.985 60 Q CA -1.060 54.690 55.803 -0.088 0.000 0.873 60 Q CB 1.977 30.749 28.738 0.056 0.000 1.306 60 Q HN 0.211 nan 8.270 nan 0.000 0.447 61 L N 1.519 122.613 121.223 -0.214 0.000 2.433 61 L HA 0.191 4.531 4.340 0.000 0.000 0.275 61 L C 0.192 176.796 176.870 -0.444 0.000 1.128 61 L CA 0.781 55.470 54.840 -0.252 0.000 0.875 61 L CB 0.541 42.519 42.059 -0.136 0.000 1.171 61 L HN 0.827 nan 8.230 nan 0.000 0.463 62 A N 3.664 126.145 122.820 -0.566 0.000 2.140 62 A HA 0.713 5.034 4.320 0.000 0.000 0.209 62 A C 0.840 178.270 177.584 -0.256 0.000 1.181 62 A CA 0.631 52.231 52.037 -0.729 0.000 0.824 62 A CB -0.146 18.316 19.000 -0.896 0.000 0.879 62 A HN 0.959 nan 8.150 nan 0.000 0.480 63 G N -1.419 107.280 108.800 -0.169 0.000 2.356 63 G HA2 0.521 4.481 3.960 0.000 0.000 0.294 63 G HA3 0.521 4.481 3.960 0.000 0.000 0.294 63 G C -1.148 173.747 174.900 -0.007 0.000 1.423 63 G CA -0.108 44.923 45.100 -0.114 0.000 0.806 63 G HN 1.014 nan 8.290 nan 0.000 0.527 64 F N -1.260 118.642 119.950 -0.081 0.000 2.645 64 F HA 0.878 5.405 4.527 0.000 0.000 0.310 64 F C -1.379 174.416 175.800 -0.008 0.000 1.102 64 F CA -1.560 56.405 58.000 -0.058 0.000 0.952 64 F CB 1.817 40.776 39.000 -0.068 0.000 1.326 64 F HN 0.595 nan 8.300 nan 0.000 0.456 65 I N 1.916 122.619 120.570 0.220 0.000 2.545 65 I HA 0.450 4.620 4.170 0.000 0.000 0.292 65 I C -1.372 174.961 176.117 0.360 0.000 1.040 65 I CA -0.377 61.050 61.300 0.212 0.000 1.068 65 I CB 1.597 39.682 38.000 0.142 0.000 1.251 65 I HN 0.828 nan 8.210 nan 0.000 0.424 66 E N 7.351 127.743 120.200 0.319 0.000 2.222 66 E HA 0.568 4.918 4.350 0.000 0.000 0.267 66 E C -1.810 174.843 176.600 0.088 0.000 0.884 66 E CA -0.580 55.944 56.400 0.206 0.000 0.764 66 E CB 2.254 32.103 29.700 0.247 0.000 1.169 66 E HN 0.461 nan 8.360 nan 0.000 0.413 67 V N 1.346 121.222 119.914 -0.064 0.000 2.876 67 V HA 0.815 4.935 4.120 0.000 0.000 0.312 67 V C -1.257 174.697 176.094 -0.233 0.000 1.085 67 V CA -0.770 61.353 62.300 -0.295 0.000 0.945 67 V CB 1.537 32.868 31.823 -0.821 0.000 1.017 67 V HN 0.925 nan 8.190 nan 0.000 0.428 68 H N 1.261 120.240 119.070 -0.152 0.000 3.094 68 H HA 0.765 5.321 4.556 0.000 0.000 0.346 68 H C -3.414 172.033 175.328 0.198 0.000 1.238 68 H CA -1.962 54.097 56.048 0.017 0.000 1.209 68 H CB 1.432 31.206 29.762 0.020 0.000 1.911 68 H HN 0.476 nan 8.280 nan 0.000 0.540 69 P HA -0.017 nan 4.420 nan 0.000 0.266 69 P C -1.712 175.675 177.300 0.146 0.000 1.195 69 P CA -1.024 62.223 63.100 0.245 0.000 0.768 69 P CB 0.600 32.451 31.700 0.251 0.000 0.838 70 P HA -0.112 nan 4.420 nan 0.000 0.220 70 P C 0.367 177.652 177.300 -0.026 0.000 1.148 70 P CA 1.679 64.712 63.100 -0.111 0.000 0.803 70 P CB 0.015 31.509 31.700 -0.343 0.000 0.782 71 T N -6.153 108.396 114.554 -0.008 0.000 2.812 71 T HA 0.399 4.749 4.350 0.000 0.000 0.294 71 T C 0.802 175.612 174.700 0.184 0.000 1.159 71 T CA -0.475 61.714 62.100 0.148 0.000 1.008 71 T CB 1.116 70.143 68.868 0.265 0.000 1.289 71 T HN -0.329 nan 8.240 nan 0.000 0.514 72 S N -0.188 115.605 115.700 0.154 0.000 2.561 72 S HA 0.174 4.644 4.470 0.000 0.000 0.225 72 S C 0.721 175.399 174.600 0.129 0.000 0.977 72 S CA -0.171 58.105 58.200 0.127 0.000 0.926 72 S CB -0.687 62.565 63.200 0.088 0.000 0.769 72 S HN 0.483 nan 8.310 nan 0.000 0.533 73 L N 1.852 123.170 121.223 0.158 0.000 2.578 73 L HA 0.054 4.394 4.340 0.000 0.000 0.279 73 L C 1.515 178.451 176.870 0.110 0.000 1.227 73 L CA 0.027 54.934 54.840 0.112 0.000 0.900 73 L CB -0.435 41.670 42.059 0.077 0.000 1.144 73 L HN 0.149 nan 8.230 nan 0.000 0.496 74 A N 4.569 127.429 122.820 0.066 0.000 1.948 74 A HA -0.183 4.137 4.320 0.000 0.000 0.220 74 A C 2.125 179.739 177.584 0.050 0.000 1.177 74 A CA 1.780 53.852 52.037 0.057 0.000 0.636 74 A CB -0.603 18.418 19.000 0.035 0.000 0.815 74 A HN 0.887 nan 8.150 nan 0.000 0.449 75 A N -1.859 120.969 122.820 0.012 0.000 2.121 75 A HA -0.112 4.208 4.320 0.000 0.000 0.218 75 A C 1.728 179.311 177.584 -0.002 0.000 1.154 75 A CA 1.453 53.474 52.037 -0.028 0.000 0.679 75 A CB -0.784 18.163 19.000 -0.089 0.000 0.795 75 A HN 0.766 nan 8.150 nan 0.000 0.458 76 H N -1.456 117.645 119.070 0.052 0.000 2.551 76 H HA 0.109 4.665 4.556 0.000 0.000 0.271 76 H C 1.224 176.595 175.328 0.073 0.000 0.984 76 H CA -0.097 55.991 56.048 0.067 0.000 1.164 76 H CB 0.437 30.251 29.762 0.086 0.000 1.437 76 H HN 0.362 nan 8.280 nan 0.000 0.550 77 Q N 0.324 120.227 119.800 0.173 0.000 2.482 77 Q HA -0.005 4.335 4.340 0.000 0.000 0.209 77 Q C 0.695 176.734 176.000 0.065 0.000 0.961 77 Q CA 0.655 56.538 55.803 0.133 0.000 0.945 77 Q CB 0.316 29.120 28.738 0.109 0.000 1.012 77 Q HN 0.486 nan 8.270 nan 0.000 0.515 78 K N 0.350 120.778 120.400 0.046 0.000 2.437 78 K HA 0.150 4.470 4.320 0.000 0.000 0.205 78 K C 0.280 176.857 176.600 -0.037 0.000 1.026 78 K CA -0.058 56.214 56.287 -0.024 0.000 1.153 78 K CB 0.728 33.226 32.500 -0.003 0.000 0.863 78 K HN 0.087 nan 8.250 nan 0.000 0.502 79 Q N 0.297 120.101 119.800 0.006 0.000 2.375 79 Q HA 0.222 4.562 4.340 0.000 0.000 0.271 79 Q C -1.657 174.407 176.000 0.107 0.000 1.074 79 Q CA -0.829 54.987 55.803 0.022 0.000 0.808 79 Q CB 1.531 30.324 28.738 0.091 0.000 1.327 79 Q HN 0.040 nan 8.270 nan 0.000 0.441 80 W N 4.397 125.706 121.300 0.016 0.000 2.361 80 W HA 0.407 5.067 4.660 0.000 0.000 0.314 80 W C -0.574 175.917 176.519 -0.048 0.000 1.041 80 W CA -1.070 56.271 57.345 -0.007 0.000 1.241 80 W CB 0.902 30.388 29.460 0.044 0.000 1.279 80 W HN 0.559 nan 8.180 nan 0.000 0.436 81 L N 6.364 127.615 121.223 0.047 0.000 2.410 81 L HA 0.222 4.562 4.340 0.000 0.000 0.273 81 L C -0.093 176.721 176.870 -0.092 0.000 1.144 81 L CA -0.430 54.360 54.840 -0.083 0.000 0.863 81 L CB 0.491 42.373 42.059 -0.295 0.000 1.140 81 L HN 0.342 nan 8.230 nan 0.000 0.463 82 L N 2.873 124.109 121.223 0.022 0.000 2.330 82 L HA 0.748 5.089 4.340 0.000 0.000 0.271 82 L C -0.490 176.413 176.870 0.054 0.000 1.013 82 L CA -0.227 54.646 54.840 0.055 0.000 0.816 82 L CB 1.950 44.098 42.059 0.148 0.000 1.287 82 L HN 0.429 nan 8.230 nan 0.000 0.435 83 S N 2.279 118.036 115.700 0.095 0.000 2.677 83 S HA 0.740 5.210 4.470 0.000 0.000 0.283 83 S C -0.948 173.688 174.600 0.060 0.000 1.159 83 S CA -0.504 57.760 58.200 0.107 0.000 1.001 83 S CB 0.552 63.859 63.200 0.177 0.000 1.032 83 S HN 0.652 nan 8.310 nan 0.000 0.487 84 I N 3.472 124.011 120.570 -0.051 0.000 2.460 84 I HA 0.633 4.804 4.170 0.000 0.000 0.298 84 I C 0.634 176.437 176.117 -0.524 0.000 0.989 84 I CA -0.720 60.415 61.300 -0.275 0.000 1.173 84 I CB 2.074 39.977 38.000 -0.162 0.000 1.338 84 I HN 0.736 nan 8.210 nan 0.000 0.456 85 G N 5.063 113.216 108.800 -1.079 0.000 2.666 85 G HA2 0.625 4.585 3.960 0.000 0.000 0.303 85 G HA3 0.625 4.585 3.960 0.000 0.000 0.303 85 G C -1.378 173.164 174.900 -0.597 0.000 1.412 85 G CA -0.309 44.259 45.100 -0.886 0.000 0.979 85 G HN 0.321 nan 8.290 nan 0.000 0.507 86 V N 1.377 121.107 119.914 -0.306 0.000 2.495 86 V HA 0.540 4.660 4.120 0.000 0.000 0.298 86 V C 0.767 176.821 176.094 -0.067 0.000 1.031 86 V CA -0.879 61.312 62.300 -0.181 0.000 0.871 86 V CB 1.584 33.300 31.823 -0.179 0.000 0.988 86 V HN 0.841 nan 8.190 nan 0.000 0.432 87 S N 5.252 120.963 115.700 0.018 0.000 2.568 87 S HA 0.159 4.629 4.470 0.000 0.000 0.282 87 S C -1.350 173.300 174.600 0.083 0.000 1.338 87 S CA -0.585 57.676 58.200 0.101 0.000 1.045 87 S CB 0.994 64.348 63.200 0.257 0.000 0.873 87 S HN 0.638 nan 8.310 nan 0.000 0.516 88 P HA -0.018 nan 4.420 nan 0.000 0.222 88 P C 0.173 177.453 177.300 -0.032 0.000 1.147 88 P CA 0.917 64.015 63.100 -0.004 0.000 0.790 88 P CB 0.067 31.757 31.700 -0.016 0.000 0.780 89 D N -2.111 118.276 120.400 -0.021 0.000 2.339 89 D HA 0.097 4.737 4.640 0.000 0.000 0.217 89 D C 0.146 176.101 176.300 -0.575 0.000 1.050 89 D CA 0.457 54.306 54.000 -0.253 0.000 0.856 89 D CB -0.076 40.551 40.800 -0.288 0.000 0.922 89 D HN 0.262 nan 8.370 nan 0.000 0.518 90 F N 0.910 120.830 119.950 -0.049 0.000 2.733 90 F HA 0.182 4.709 4.527 0.000 0.000 0.380 90 F C 0.703 176.464 175.800 -0.065 0.000 1.324 90 F CA -0.703 57.266 58.000 -0.052 0.000 1.178 90 F CB 0.452 39.421 39.000 -0.051 0.000 1.093 90 F HN -0.383 nan 8.300 nan 0.000 0.512 91 Q N 0.820 120.629 119.800 0.014 0.000 2.394 91 Q HA 0.081 4.421 4.340 0.000 0.000 0.248 91 Q C 0.381 176.368 176.000 -0.023 0.000 0.992 91 Q CA 0.413 56.203 55.803 -0.022 0.000 0.888 91 Q CB 0.484 29.193 28.738 -0.049 0.000 1.257 91 Q HN 0.371 nan 8.270 nan 0.000 0.462 92 D N 1.235 121.616 120.400 -0.033 0.000 2.686 92 D HA -0.214 4.426 4.640 0.000 0.000 0.235 92 D C 0.119 176.418 176.300 -0.001 0.000 1.160 92 D CA 1.099 55.085 54.000 -0.022 0.000 0.645 92 D CB -0.968 39.817 40.800 -0.026 0.000 1.039 92 D HN 0.700 nan 8.370 nan 0.000 0.423 93 Q N -1.800 118.008 119.800 0.014 0.000 2.089 93 Q HA 0.443 4.783 4.340 0.000 0.000 0.248 93 Q C 1.014 177.033 176.000 0.032 0.000 0.828 93 Q CA -0.054 55.767 55.803 0.031 0.000 1.102 93 Q CB 0.587 29.360 28.738 0.058 0.000 1.221 93 Q HN 0.166 nan 8.270 nan 0.000 0.455 94 G N 1.471 110.288 108.800 0.028 0.000 2.160 94 G HA2 -0.270 3.690 3.960 0.000 0.000 0.251 94 G HA3 -0.270 3.690 3.960 0.000 0.000 0.251 94 G C 0.692 175.609 174.900 0.028 0.000 1.008 94 G CA 0.462 45.590 45.100 0.046 0.000 0.724 94 G HN 0.393 nan 8.290 nan 0.000 0.514 95 I N 1.006 121.571 120.570 -0.008 0.000 2.179 95 I HA -0.089 4.082 4.170 0.000 0.000 0.242 95 I C 3.001 179.083 176.117 -0.057 0.000 1.088 95 I CA 2.083 63.358 61.300 -0.043 0.000 1.357 95 I CB -1.705 36.254 38.000 -0.068 0.000 1.051 95 I HN 0.273 nan 8.210 nan 0.000 0.409 96 G N 0.760 109.501 108.800 -0.099 0.000 2.476 96 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 96 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 96 G C 1.757 176.729 174.900 0.120 0.000 1.164 96 G CA 1.023 46.053 45.100 -0.115 0.000 0.768 96 G HN 0.491 nan 8.290 nan 0.000 0.560 97 G N 0.416 109.317 108.800 0.169 0.000 2.418 97 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 97 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 97 G C 2.145 177.079 174.900 0.057 0.000 1.158 97 G CA 1.442 46.590 45.100 0.081 0.000 0.771 97 G HN 0.437 nan 8.290 nan 0.000 0.545 98 S N 0.611 116.343 115.700 0.053 0.000 2.368 98 S HA -0.029 4.441 4.470 0.000 0.000 0.225 98 S C 2.297 176.922 174.600 0.041 0.000 1.030 98 S CA 0.846 59.071 58.200 0.041 0.000 0.999 98 S CB -0.277 62.930 63.200 0.013 0.000 0.844 98 S HN 0.308 nan 8.310 nan 0.000 0.459 99 L N 1.084 122.312 121.223 0.009 0.000 2.012 99 L HA -0.124 4.217 4.340 0.000 0.000 0.210 99 L C 2.413 179.326 176.870 0.070 0.000 1.073 99 L CA 1.165 56.017 54.840 0.021 0.000 0.748 99 L CB -0.577 41.468 42.059 -0.023 0.000 0.891 99 L HN 0.287 nan 8.230 nan 0.000 0.431 100 L N -0.935 120.301 121.223 0.021 0.000 2.012 100 L HA -0.269 4.071 4.340 0.000 0.000 0.210 100 L C 2.884 179.761 176.870 0.013 0.000 1.073 100 L CA 1.659 56.499 54.840 -0.000 0.000 0.748 100 L CB -0.424 41.515 42.059 -0.200 0.000 0.891 100 L HN 0.313 nan 8.230 nan 0.000 0.431 101 S N -1.081 114.635 115.700 0.027 0.000 2.368 101 S HA -0.279 4.191 4.470 0.000 0.000 0.225 101 S C 2.005 176.634 174.600 0.048 0.000 1.030 101 S CA 1.381 59.602 58.200 0.035 0.000 0.999 101 S CB -0.372 62.864 63.200 0.059 0.000 0.844 101 S HN 0.501 nan 8.310 nan 0.000 0.459 102 Y N 0.801 121.070 120.300 -0.052 0.000 2.200 102 Y HA -0.003 4.547 4.550 0.000 0.000 0.290 102 Y C 2.017 177.846 175.900 -0.118 0.000 1.137 102 Y CA 1.518 59.566 58.100 -0.086 0.000 1.163 102 Y CB -0.416 37.979 38.460 -0.108 0.000 0.988 102 Y HN 0.311 nan 8.280 nan 0.000 0.518 103 I N 0.880 121.474 120.570 0.040 0.000 2.286 103 I HA -0.251 3.919 4.170 0.000 0.000 0.248 103 I C 2.129 178.269 176.117 0.038 0.000 1.115 103 I CA 1.551 62.858 61.300 0.011 0.000 1.392 103 I CB -0.437 37.645 38.000 0.136 0.000 1.065 103 I HN 0.142 nan 8.210 nan 0.000 0.418 104 K N 0.120 120.520 120.400 -0.001 0.000 2.097 104 K HA -0.109 4.211 4.320 0.000 0.000 0.205 104 K C 0.660 177.239 176.600 -0.035 0.000 1.050 104 K CA 0.758 57.039 56.287 -0.010 0.000 0.938 104 K CB -0.240 32.213 32.500 -0.078 0.000 0.718 104 K HN 0.337 nan 8.250 nan 0.000 0.442 108 E N 0.757 120.897 120.200 -0.100 0.000 2.058 108 E HA -0.205 4.145 4.350 0.000 0.000 0.194 108 E C 1.914 178.477 176.600 -0.062 0.000 0.997 108 E CA 2.089 58.447 56.400 -0.070 0.000 0.801 108 E CB -0.255 29.419 29.700 -0.043 0.000 0.746 108 E HN 0.822 nan 8.360 nan 0.000 0.450 109 I N -2.319 118.218 120.570 -0.055 0.000 2.584 109 I HA -0.034 4.136 4.170 0.000 0.000 0.255 109 I C 1.982 178.086 176.117 -0.022 0.000 1.145 109 I CA 0.730 62.013 61.300 -0.029 0.000 1.462 109 I CB -0.027 37.963 38.000 -0.016 0.000 1.102 109 I HN -0.133 nan 8.210 nan 0.000 0.433 110 S N 1.192 116.866 115.700 -0.043 0.000 2.515 110 S HA 0.144 4.614 4.470 0.000 0.000 0.231 110 S C 1.643 176.180 174.600 -0.105 0.000 0.987 110 S CA 0.904 59.078 58.200 -0.044 0.000 0.936 110 S CB -0.255 62.912 63.200 -0.054 0.000 0.766 110 S HN 0.883 nan 8.310 nan 0.000 0.528 111 G N 1.278 110.007 108.800 -0.117 0.000 2.136 111 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 111 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 111 G C -0.011 174.800 174.900 -0.149 0.000 0.989 111 G CA -0.354 44.690 45.100 -0.094 0.000 0.682 111 G HN 0.409 nan 8.290 nan 0.000 0.522 112 I N 0.760 121.150 120.570 -0.300 0.000 2.416 112 I HA 0.229 4.399 4.170 0.000 0.000 0.288 112 I C 1.435 177.448 176.117 -0.174 0.000 1.051 112 I CA 0.012 61.074 61.300 -0.397 0.000 1.375 112 I CB 1.048 38.484 38.000 -0.939 0.000 1.407 112 I HN 0.275 nan 8.210 nan 0.000 0.516 113 H N 6.290 125.258 119.070 -0.170 0.000 2.497 113 H HA 0.212 4.768 4.556 0.000 0.000 0.282 113 H C 0.310 175.592 175.328 -0.077 0.000 1.003 113 H CA 0.969 56.973 56.048 -0.073 0.000 1.307 113 H CB 0.543 30.298 29.762 -0.012 0.000 1.437 113 H HN 0.547 nan 8.280 nan 0.000 0.544 114 K N 0.340 120.672 120.400 -0.113 0.000 2.525 114 K HA 0.320 4.641 4.320 0.000 0.000 0.254 114 K C -1.799 174.717 176.600 -0.140 0.000 0.934 114 K CA -0.632 55.497 56.287 -0.263 0.000 0.802 114 K CB 1.432 33.808 32.500 -0.205 0.000 1.295 114 K HN 0.102 nan 8.250 nan 0.000 0.433 115 L N 2.408 123.551 121.223 -0.134 0.000 2.331 115 L HA 0.626 4.966 4.340 0.000 0.000 0.275 115 L C -0.128 176.804 176.870 0.102 0.000 1.022 115 L CA -0.752 54.137 54.840 0.083 0.000 0.812 115 L CB 1.835 44.023 42.059 0.215 0.000 1.257 115 L HN 0.822 nan 8.230 nan 0.000 0.435 116 S N 2.427 118.248 115.700 0.201 0.000 2.638 116 S HA 0.927 5.397 4.470 0.000 0.000 0.274 116 S C -0.961 173.737 174.600 0.164 0.000 1.157 116 S CA -0.824 57.512 58.200 0.227 0.000 0.826 116 S CB 2.403 65.677 63.200 0.123 0.000 1.139 116 S HN 0.752 nan 8.310 nan 0.000 0.474 117 L N -2.052 119.240 121.223 0.114 0.000 2.838 117 L HA 0.744 5.084 4.340 0.000 0.000 0.266 117 L C -1.476 175.453 176.870 0.098 0.000 1.040 117 L CA -1.335 53.519 54.840 0.024 0.000 0.906 117 L CB 1.649 43.614 42.059 -0.155 0.000 1.501 117 L HN 0.748 nan 8.230 nan 0.000 0.407 118 R N 0.777 121.347 120.500 0.117 0.000 2.604 118 R HA 0.850 5.190 4.340 0.000 0.000 0.287 118 R C -0.699 175.709 176.300 0.180 0.000 0.970 118 R CA -0.581 55.650 56.100 0.219 0.000 0.946 118 R CB 2.348 32.803 30.300 0.260 0.000 1.127 118 R HN 0.626 nan 8.270 nan 0.000 0.473 122 T N -0.983 113.624 114.554 0.088 0.000 3.118 122 T HA 0.053 4.403 4.350 0.000 0.000 0.260 122 T C 0.625 175.383 174.700 0.097 0.000 1.139 122 T CA 1.152 63.307 62.100 0.091 0.000 1.085 122 T CB -0.446 68.466 68.868 0.072 0.000 0.934 122 T HN 0.278 nan 8.240 nan 0.000 0.518 123 N N 2.063 120.835 118.700 0.119 0.000 3.034 123 N HA 0.134 4.874 4.740 0.000 0.000 0.265 123 N C 1.052 176.633 175.510 0.119 0.000 1.166 123 N CA -0.224 52.889 53.050 0.105 0.000 1.081 123 N CB 0.484 39.033 38.487 0.104 0.000 1.378 123 N HN 0.524 nan 8.380 nan 0.000 0.520 124 Q N 1.104 120.963 119.800 0.097 0.000 2.096 124 Q HA -0.229 4.112 4.340 0.000 0.000 0.204 124 Q C 1.390 177.431 176.000 0.067 0.000 0.982 124 Q CA 1.603 57.460 55.803 0.089 0.000 0.850 124 Q CB 0.121 28.900 28.738 0.068 0.000 0.901 124 Q HN 0.754 nan 8.270 nan 0.000 0.422 125 E N -0.268 119.960 120.200 0.046 0.000 2.038 125 E HA -0.236 4.114 4.350 0.000 0.000 0.195 125 E C 1.831 178.456 176.600 0.041 0.000 1.000 125 E CA 1.321 57.736 56.400 0.026 0.000 0.803 125 E CB -0.274 29.419 29.700 -0.011 0.000 0.750 125 E HN 0.416 nan 8.360 nan 0.000 0.448 126 A N 1.035 123.889 122.820 0.057 0.000 1.902 126 A HA -0.153 4.167 4.320 0.000 0.000 0.217 126 A C 2.250 179.942 177.584 0.180 0.000 1.181 126 A CA 1.516 53.633 52.037 0.134 0.000 0.623 126 A CB -0.716 18.399 19.000 0.192 0.000 0.818 126 A HN 0.399 nan 8.150 nan 0.000 0.443 127 I N -0.857 119.772 120.570 0.098 0.000 2.118 127 I HA -0.331 3.840 4.170 0.000 0.000 0.241 127 I C 2.834 178.923 176.117 -0.047 0.000 1.070 127 I CA 1.803 63.089 61.300 -0.023 0.000 1.327 127 I CB -0.306 37.746 38.000 0.086 0.000 1.034 127 I HN 0.295 nan 8.210 nan 0.000 0.405 128 R N -0.308 120.207 120.500 0.026 0.000 2.081 128 R HA -0.186 4.154 4.340 0.000 0.000 0.235 128 R C 2.307 178.623 176.300 0.027 0.000 1.131 128 R CA 1.662 57.777 56.100 0.026 0.000 0.960 128 R CB -0.548 29.777 30.300 0.041 0.000 0.856 128 R HN 0.234 nan 8.270 nan 0.000 0.436 129 F N 0.585 120.456 119.950 -0.132 0.000 2.043 129 F HA -0.298 4.229 4.527 0.000 0.000 0.297 129 F C 1.746 177.409 175.800 -0.228 0.000 1.121 129 F CA 1.611 59.483 58.000 -0.213 0.000 1.199 129 F CB -0.561 38.181 39.000 -0.430 0.000 0.968 129 F HN -0.038 nan 8.300 nan 0.000 0.478 130 Y N 0.471 120.634 120.300 -0.229 0.000 2.200 130 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 130 Y C 2.530 178.329 175.900 -0.168 0.000 1.137 130 Y CA 1.712 59.538 58.100 -0.456 0.000 1.163 130 Y CB -0.659 37.380 38.460 -0.702 0.000 0.988 130 Y HN 0.173 nan 8.280 nan 0.000 0.518 131 E N 0.287 120.467 120.200 -0.034 0.000 2.110 131 E HA -0.229 4.121 4.350 0.000 0.000 0.193 131 E C 2.120 178.750 176.600 0.051 0.000 0.988 131 E CA 0.968 57.415 56.400 0.078 0.000 0.804 131 E CB -0.132 29.603 29.700 0.059 0.000 0.745 131 E HN 0.327 nan 8.360 nan 0.000 0.458 132 K N 0.673 121.047 120.400 -0.043 0.000 2.152 132 K HA -0.169 4.151 4.320 0.000 0.000 0.206 132 K C 1.198 177.656 176.600 -0.238 0.000 1.048 132 K CA 1.164 57.368 56.287 -0.138 0.000 0.933 132 K CB -0.020 32.367 32.500 -0.187 0.000 0.721 132 K HN 0.297 nan 8.250 nan 0.000 0.447 133 H N -0.945 118.023 119.070 -0.170 0.000 2.567 133 H HA 0.090 4.646 4.556 0.000 0.000 0.294 133 H C 0.708 176.120 175.328 0.140 0.000 1.050 133 H CA 0.611 56.594 56.048 -0.108 0.000 1.168 133 H CB 0.550 30.117 29.762 -0.324 0.000 1.422 133 H HN 0.567 nan 8.280 nan 0.000 0.562 134 G N 0.929 109.891 108.800 0.269 0.000 2.143 134 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 134 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 134 G C -0.158 175.025 174.900 0.472 0.000 0.981 134 G CA -0.288 45.017 45.100 0.343 0.000 0.665 134 G HN 0.194 nan 8.290 nan 0.000 0.528 135 F N 0.264 120.408 119.950 0.323 0.000 2.399 135 F HA 0.567 5.095 4.527 0.000 0.000 0.342 135 F C 0.967 176.995 175.800 0.379 0.000 1.106 135 F CA -0.243 57.982 58.000 0.374 0.000 1.196 135 F CB 1.615 40.818 39.000 0.338 0.000 1.163 135 F HN 0.343 nan 8.300 nan 0.000 0.547 136 V N 0.860 121.075 119.914 0.502 0.000 2.715 136 V HA 0.488 4.608 4.120 0.000 0.000 0.310 136 V C -0.530 175.652 176.094 0.146 0.000 1.054 136 V CA -1.152 61.347 62.300 0.332 0.000 0.928 136 V CB 1.554 33.486 31.823 0.182 0.000 1.007 136 V HN 0.799 nan 8.190 nan 0.000 0.437 137 Q N 1.746 121.442 119.800 -0.174 0.000 2.297 137 Q HA 0.230 4.570 4.340 0.000 0.000 0.267 137 Q C 0.338 176.192 176.000 -0.244 0.000 1.006 137 Q CA 0.192 55.638 55.803 -0.595 0.000 0.896 137 Q CB 0.986 29.319 28.738 -0.675 0.000 1.186 137 Q HN 0.927 nan 8.270 nan 0.000 0.392 138 E N 2.005 122.083 120.200 -0.203 0.000 2.465 138 E HA 0.249 4.600 4.350 0.000 0.000 0.209 138 E C -0.708 175.816 176.600 -0.127 0.000 0.951 138 E CA 0.099 56.452 56.400 -0.078 0.000 0.997 138 E CB 1.189 30.903 29.700 0.023 0.000 1.025 138 E HN 0.613 nan 8.360 nan 0.000 0.500 139 A N 0.937 123.625 122.820 -0.220 0.000 2.547 139 A HA 0.443 4.763 4.320 0.000 0.000 0.297 139 A C -1.697 175.710 177.584 -0.295 0.000 1.056 139 A CA -0.637 51.157 52.037 -0.405 0.000 0.688 139 A CB 1.241 19.756 19.000 -0.810 0.000 1.282 139 A HN 0.157 nan 8.150 nan 0.000 0.400 140 H N 2.166 121.005 119.070 -0.386 0.000 2.866 140 H HA 0.525 5.081 4.556 0.000 0.000 0.287 140 H C -1.749 173.411 175.328 -0.280 0.000 1.106 140 H CA -1.560 54.403 56.048 -0.143 0.000 1.396 140 H CB -0.185 29.624 29.762 0.078 0.000 1.469 140 H HN 0.410 nan 8.280 nan 0.000 0.500 141 F N 4.245 124.316 119.950 0.201 0.000 2.434 141 F HA 0.253 4.780 4.527 0.000 0.000 0.358 141 F C 0.900 176.701 175.800 0.002 0.000 1.136 141 F CA -0.483 57.532 58.000 0.026 0.000 1.157 141 F CB 0.513 39.474 39.000 -0.063 0.000 1.167 141 F HN 0.169 nan 8.300 nan 0.000 0.539 142 K N 2.616 123.042 120.400 0.043 0.000 2.174 142 K HA 0.220 4.540 4.320 0.000 0.000 0.275 142 K C 0.145 176.754 176.600 0.014 0.000 1.015 142 K CA -0.664 55.608 56.287 -0.024 0.000 0.933 142 K CB 0.568 32.977 32.500 -0.152 0.000 1.025 142 K HN 0.577 nan 8.250 nan 0.000 0.463 143 E N 1.196 121.433 120.200 0.062 0.000 2.228 143 E HA -0.282 4.068 4.350 0.000 0.000 0.213 143 E C 0.259 176.915 176.600 0.092 0.000 1.282 143 E CA 0.343 56.798 56.400 0.092 0.000 0.707 143 E CB -0.676 28.971 29.700 -0.088 0.000 1.150 143 E HN 0.586 nan 8.360 nan 0.000 0.362 144 E N -0.122 120.116 120.200 0.063 0.000 2.127 144 E HA 0.124 4.474 4.350 0.000 0.000 0.191 144 E C -0.106 176.335 176.600 -0.264 0.000 0.964 144 E CA 0.961 57.251 56.400 -0.183 0.000 0.832 144 E CB 0.424 29.907 29.700 -0.361 0.000 0.790 144 E HN 0.322 nan 8.360 nan 0.000 0.465 145 F N 0.490 120.554 119.950 0.189 0.000 2.467 145 F HA 0.289 4.816 4.527 0.000 0.000 0.336 145 F C -0.714 175.149 175.800 0.105 0.000 1.123 145 F CA -1.408 56.672 58.000 0.133 0.000 0.964 145 F CB 1.171 40.203 39.000 0.053 0.000 1.136 145 F HN -0.106 nan 8.300 nan 0.000 0.447 146 Y N 5.593 125.961 120.300 0.114 0.000 2.436 146 Y HA 0.463 5.013 4.550 0.000 0.000 0.343 146 Y C -0.777 174.989 175.900 -0.224 0.000 1.008 146 Y CA -0.751 57.188 58.100 -0.269 0.000 1.241 146 Y CB 0.277 38.564 38.460 -0.288 0.000 1.153 146 Y HN 0.269 nan 8.280 nan 0.000 0.521 147 I N 6.488 126.552 120.570 -0.843 0.000 2.448 147 I HA 0.115 4.285 4.170 0.000 0.000 0.281 147 I C 0.135 175.614 176.117 -1.063 0.000 1.027 147 I CA -0.883 59.979 61.300 -0.729 0.000 1.111 147 I CB 0.912 38.601 38.000 -0.517 0.000 1.236 147 I HN 0.802 nan 8.210 nan 0.000 0.452 148 N N 5.035 123.285 118.700 -0.750 0.000 2.699 148 N HA -0.227 4.513 4.740 0.000 0.000 0.256 148 N C 1.079 176.260 175.510 -0.549 0.000 0.993 148 N CA 1.492 54.238 53.050 -0.506 0.000 0.759 148 N CB -0.555 37.775 38.487 -0.261 0.000 0.906 148 N HN 1.138 nan 8.380 nan 0.000 0.541 149 G N -1.394 106.881 108.800 -0.875 0.000 2.217 149 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 149 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 149 G C -0.163 174.553 174.900 -0.307 0.000 0.990 149 G CA 0.754 45.629 45.100 -0.374 0.000 0.627 149 G HN 1.232 nan 8.290 nan 0.000 0.522 150 H N -1.840 116.922 119.070 -0.514 0.000 2.679 150 H HA 0.760 5.316 4.556 0.000 0.000 0.367 150 H C -0.829 174.268 175.328 -0.385 0.000 1.162 150 H CA -1.514 54.365 56.048 -0.281 0.000 1.181 150 H CB 0.907 30.608 29.762 -0.102 0.000 1.693 150 H HN 0.166 nan 8.280 nan 0.000 0.538 151 Y N 0.262 120.648 120.300 0.142 0.000 2.323 151 Y HA 0.462 5.013 4.550 0.000 0.000 0.331 151 Y C -0.143 175.851 175.900 0.156 0.000 1.092 151 Y CA -0.519 57.665 58.100 0.139 0.000 1.150 151 Y CB 1.331 39.879 38.460 0.146 0.000 1.200 151 Y HN 0.667 nan 8.280 nan 0.000 0.472 152 C N 2.573 122.049 119.300 0.292 0.000 2.561 152 C HA 0.446 4.906 4.460 0.000 0.000 0.319 152 C C -0.523 174.594 174.990 0.213 0.000 1.198 152 C CA -1.192 57.972 59.018 0.242 0.000 1.665 152 C CB 1.151 29.029 27.740 0.230 0.000 2.258 152 C HN 0.692 nan 8.230 nan 0.000 0.493 153 D N 1.118 121.609 120.400 0.152 0.000 2.312 153 D HA 0.536 5.177 4.640 0.000 0.000 0.248 153 D C -0.674 175.644 176.300 0.029 0.000 1.086 153 D CA 0.234 54.296 54.000 0.103 0.000 0.948 153 D CB 0.886 41.771 40.800 0.142 0.000 1.162 153 D HN 0.571 nan 8.370 nan 0.000 0.446 154 D N -0.768 119.646 120.400 0.024 0.000 2.732 154 D HA 0.333 4.973 4.640 0.000 0.000 0.229 154 D C -1.447 174.873 176.300 0.033 0.000 1.152 154 D CA -0.479 53.578 54.000 0.097 0.000 0.854 154 D CB 0.977 41.956 40.800 0.299 0.000 1.590 154 D HN 0.221 nan 8.370 nan 0.000 0.468 155 Y N 0.488 120.948 120.300 0.268 0.000 2.487 155 Y HA 0.451 5.001 4.550 0.000 0.000 0.337 155 Y C 0.219 176.247 175.900 0.214 0.000 1.076 155 Y CA -0.977 57.188 58.100 0.109 0.000 1.115 155 Y CB 1.902 40.392 38.460 0.051 0.000 1.235 155 Y HN 0.185 nan 8.280 nan 0.000 0.468 156 Q N 1.739 121.674 119.800 0.225 0.000 2.316 156 Q HA 0.409 4.749 4.340 0.000 0.000 0.264 156 Q C -2.047 173.944 176.000 -0.015 0.000 0.987 156 Q CA -0.656 55.283 55.803 0.227 0.000 0.852 156 Q CB 1.122 30.041 28.738 0.301 0.000 1.287 156 Q HN 0.680 nan 8.270 nan 0.000 0.448 157 Y N 1.026 121.417 120.300 0.151 0.000 2.420 157 Y HA 0.746 5.297 4.550 0.000 0.000 0.334 157 Y C -0.096 175.967 175.900 0.272 0.000 1.094 157 Y CA -0.493 57.721 58.100 0.190 0.000 1.126 157 Y CB 2.305 40.852 38.460 0.144 0.000 1.217 157 Y HN 0.707 nan 8.280 nan 0.000 0.462 158 A N 2.432 125.491 122.820 0.399 0.000 2.435 158 A HA 0.685 5.005 4.320 0.000 0.000 0.304 158 A C -2.390 175.102 177.584 -0.154 0.000 1.064 158 A CA -0.667 51.429 52.037 0.099 0.000 0.727 158 A CB 1.110 20.024 19.000 -0.144 0.000 1.284 158 A HN 0.680 nan 8.150 nan 0.000 0.415 159 Y N 0.761 120.601 120.300 -0.767 0.000 2.391 159 Y HA 0.675 5.225 4.550 0.000 0.000 0.341 159 Y C -1.659 173.767 175.900 -0.789 0.000 0.965 159 Y CA -1.197 56.337 58.100 -0.944 0.000 1.067 159 Y CB 1.431 38.880 38.460 -1.684 0.000 1.199 159 Y HN 0.533 nan 8.280 nan 0.000 0.450 160 F N 7.042 126.414 119.950 -0.964 0.000 2.361 160 F HA 0.358 4.885 4.527 0.000 0.000 0.364 160 F C 0.168 175.509 175.800 -0.765 0.000 1.120 160 F CA -0.758 56.818 58.000 -0.708 0.000 1.102 160 F CB 0.320 39.012 39.000 -0.514 0.000 1.183 160 F HN 0.290 nan 8.300 nan 0.000 0.476 161 I N 0.000 120.362 120.570 -0.346 0.000 2.984 161 I HA 0.000 4.170 4.170 0.000 0.000 0.288 161 I CA 0.000 61.210 61.300 -0.150 0.000 1.566 161 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 161 I HN 0.000 nan 8.210 nan 0.000 0.494