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 2hmu_1_A DATA FIRST_RESID 6 DATA SEQUENCE NKQFAVIGLG RFGGSIVKEL HRMGHEVLAV DINEEKVNAY ASYATHAVIA DATA SEQUENCE NATEENELLS LGIRNFEYVI VAIGANIQAS TLTTLLLKEL DIPNIWVKAQ DATA SEQUENCE NYYHHKVLEK IGADRIIHPE KDMGVKIAQS LSDENVLNY 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.392 175.510 -0.197 0.000 1.280 6 N CA 0.000 52.994 53.050 -0.094 0.000 0.885 6 N CB 0.000 38.432 38.487 -0.092 0.000 1.341 7 K N -0.257 120.005 120.400 -0.230 0.000 4.418 7 K HA -0.251 4.069 4.320 0.000 0.000 0.285 7 K C 0.685 177.019 176.600 -0.444 0.000 0.874 7 K CA 1.271 57.215 56.287 -0.572 0.000 0.844 7 K CB -0.407 31.503 32.500 -0.983 0.000 1.691 7 K HN 0.832 nan 8.250 nan 0.000 0.433 8 Q N 0.253 119.936 119.800 -0.196 0.000 2.511 8 Q HA 0.232 4.572 4.340 0.000 0.000 0.236 8 Q C -0.566 175.200 176.000 -0.389 0.000 0.893 8 Q CA 0.814 56.352 55.803 -0.441 0.000 0.947 8 Q CB 0.735 28.967 28.738 -0.843 0.000 1.110 8 Q HN 0.333 nan 8.270 nan 0.000 0.591 9 F N 0.131 120.263 119.950 0.303 0.000 2.551 9 F HA 0.829 5.356 4.527 0.000 0.000 0.316 9 F C -0.552 175.244 175.800 -0.007 0.000 1.089 9 F CA -1.272 56.803 58.000 0.124 0.000 0.915 9 F CB 2.094 41.065 39.000 -0.050 0.000 1.186 9 F HN -0.041 nan 8.300 nan 0.000 0.456 10 A N 1.851 124.641 122.820 -0.051 0.000 2.455 10 A HA 0.832 5.152 4.320 0.000 0.000 0.300 10 A C -1.900 175.562 177.584 -0.205 0.000 1.040 10 A CA -0.715 51.091 52.037 -0.384 0.000 0.697 10 A CB 1.530 19.944 19.000 -0.977 0.000 1.265 10 A HN 0.528 nan 8.150 nan 0.000 0.407 11 V N 3.449 123.254 119.914 -0.182 0.000 2.444 11 V HA 0.424 4.544 4.120 0.000 0.000 0.294 11 V C -0.572 175.439 176.094 -0.138 0.000 1.022 11 V CA -0.168 62.042 62.300 -0.151 0.000 0.850 11 V CB 1.461 33.178 31.823 -0.177 0.000 0.992 11 V HN 0.738 nan 8.190 nan 0.000 0.426 12 I N 4.404 124.915 120.570 -0.098 0.000 2.328 12 I HA 0.733 4.903 4.170 0.000 0.000 0.287 12 I C 0.624 176.714 176.117 -0.044 0.000 1.012 12 I CA -0.213 61.044 61.300 -0.072 0.000 1.195 12 I CB 1.473 39.442 38.000 -0.052 0.000 1.350 12 I HN 0.863 nan 8.210 nan 0.000 0.464 13 G N 6.271 115.035 108.800 -0.059 0.000 3.199 13 G HA2 -0.095 3.865 3.960 0.000 0.000 0.680 13 G HA3 -0.095 3.865 3.960 0.000 0.000 0.680 13 G C -0.671 174.171 174.900 -0.097 0.000 1.197 13 G CA -0.969 44.108 45.100 -0.039 0.000 1.143 13 G HN 0.555 nan 8.290 nan 0.000 0.492 14 L N 2.659 123.802 121.223 -0.134 0.000 3.035 14 L HA 0.422 4.763 4.340 0.000 0.000 0.232 14 L C 1.629 178.407 176.870 -0.154 0.000 1.341 14 L CA 0.108 54.779 54.840 -0.281 0.000 1.177 14 L CB -0.086 41.730 42.059 -0.406 0.000 1.555 14 L HN 0.661 nan 8.230 nan 0.000 0.473 15 G N -0.266 108.504 108.800 -0.050 0.000 2.508 15 G HA2 0.168 4.128 3.960 0.000 0.000 0.278 15 G HA3 0.168 4.128 3.960 0.000 0.000 0.278 15 G C 0.812 175.739 174.900 0.045 0.000 1.389 15 G CA -0.384 44.734 45.100 0.031 0.000 1.050 15 G HN 0.237 nan 8.290 nan 0.000 0.522 16 R N -1.554 118.999 120.500 0.089 0.000 2.096 16 R HA -0.136 4.204 4.340 0.000 0.000 0.240 16 R C 2.249 178.613 176.300 0.107 0.000 1.139 16 R CA 2.023 58.182 56.100 0.099 0.000 0.952 16 R CB -0.589 29.773 30.300 0.103 0.000 0.854 16 R HN 0.479 nan 8.270 nan 0.000 0.436 17 F N 0.111 120.051 119.950 -0.016 0.000 2.084 17 F HA 0.014 4.541 4.527 0.000 0.000 0.296 17 F C 2.138 177.905 175.800 -0.055 0.000 1.111 17 F CA 1.852 59.837 58.000 -0.025 0.000 1.224 17 F CB -0.918 38.073 39.000 -0.015 0.000 0.991 17 F HN 0.044 nan 8.300 nan 0.000 0.471 18 G N -0.425 108.290 108.800 -0.141 0.000 2.421 18 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 18 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 18 G C 1.920 176.594 174.900 -0.377 0.000 1.171 18 G CA 0.644 45.557 45.100 -0.311 0.000 0.775 18 G HN 0.634 nan 8.290 nan 0.000 0.543 19 G N 0.191 108.770 108.800 -0.368 0.000 2.432 19 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 19 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 19 G C 2.053 176.830 174.900 -0.204 0.000 1.135 19 G CA 1.534 46.306 45.100 -0.547 0.000 0.767 19 G HN 0.498 nan 8.290 nan 0.000 0.550 20 S N 0.359 115.959 115.700 -0.166 0.000 2.383 20 S HA -0.121 4.349 4.470 0.000 0.000 0.227 20 S C 2.354 176.833 174.600 -0.202 0.000 1.026 20 S CA 1.289 59.406 58.200 -0.137 0.000 0.981 20 S CB -0.251 62.892 63.200 -0.096 0.000 0.818 20 S HN 0.463 nan 8.310 nan 0.000 0.472 21 I N 0.849 121.226 120.570 -0.321 0.000 2.394 21 I HA -0.005 4.165 4.170 0.000 0.000 0.251 21 I C 1.899 177.883 176.117 -0.221 0.000 1.136 21 I CA 1.225 62.338 61.300 -0.311 0.000 1.425 21 I CB -0.454 37.281 38.000 -0.443 0.000 1.079 21 I HN 0.146 nan 8.210 nan 0.000 0.425 22 V N 1.303 121.093 119.914 -0.206 0.000 2.307 22 V HA -0.243 3.877 4.120 0.000 0.000 0.245 22 V C 2.645 178.733 176.094 -0.010 0.000 1.045 22 V CA 2.223 64.462 62.300 -0.102 0.000 1.024 22 V CB -0.891 30.855 31.823 -0.129 0.000 0.651 22 V HN 0.437 nan 8.190 nan 0.000 0.449 23 K N -0.112 120.235 120.400 -0.088 0.000 2.002 23 K HA -0.260 4.060 4.320 0.000 0.000 0.209 23 K C 2.216 178.822 176.600 0.010 0.000 1.048 23 K CA 1.884 58.075 56.287 -0.159 0.000 0.930 23 K CB -0.248 32.013 32.500 -0.399 0.000 0.714 23 K HN 0.397 nan 8.250 nan 0.000 0.438 24 E N 1.533 121.710 120.200 -0.039 0.000 2.085 24 E HA -0.160 4.190 4.350 0.000 0.000 0.194 24 E C 1.864 178.479 176.600 0.026 0.000 0.994 24 E CA 1.173 57.565 56.400 -0.014 0.000 0.801 24 E CB -0.263 29.402 29.700 -0.058 0.000 0.743 24 E HN 0.207 nan 8.360 nan 0.000 0.453 25 L N -0.336 120.893 121.223 0.011 0.000 2.042 25 L HA -0.217 4.123 4.340 0.000 0.000 0.210 25 L C 2.598 179.575 176.870 0.178 0.000 1.076 25 L CA 1.803 56.684 54.840 0.069 0.000 0.749 25 L CB -0.647 41.407 42.059 -0.009 0.000 0.893 25 L HN 0.360 nan 8.230 nan 0.000 0.432 26 H N 0.224 119.361 119.070 0.111 0.000 2.319 26 H HA -0.210 4.346 4.556 0.000 0.000 0.299 26 H C 2.423 177.815 175.328 0.106 0.000 1.092 26 H CA 1.909 58.044 56.048 0.145 0.000 1.302 26 H CB -0.010 29.898 29.762 0.243 0.000 1.373 26 H HN 0.050 nan 8.280 nan 0.000 0.497 27 R N -0.109 120.429 120.500 0.064 0.000 2.105 27 R HA -0.113 4.227 4.340 0.000 0.000 0.239 27 R C 1.640 177.898 176.300 -0.069 0.000 1.135 27 R CA 1.821 57.909 56.100 -0.019 0.000 0.967 27 R CB -0.098 30.233 30.300 0.051 0.000 0.861 27 R HN 0.428 nan 8.270 nan 0.000 0.442 28 M N -0.568 119.018 119.600 -0.025 0.000 2.628 28 M HA 0.125 4.605 4.480 0.000 0.000 0.232 28 M C 0.834 177.006 176.300 -0.213 0.000 1.128 28 M CA 0.795 56.065 55.300 -0.051 0.000 1.040 28 M CB 0.843 33.500 32.600 0.095 0.000 1.608 28 M HN 0.474 nan 8.290 nan 0.000 0.507 29 G N 0.603 109.284 108.800 -0.199 0.000 2.143 29 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 29 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 29 G C -0.161 174.613 174.900 -0.211 0.000 0.991 29 G CA -0.183 44.779 45.100 -0.229 0.000 0.689 29 G HN 0.555 nan 8.290 nan 0.000 0.522 30 H N 0.650 119.753 119.070 0.056 0.000 2.482 30 H HA 0.383 4.940 4.556 0.000 0.000 0.344 30 H C 0.537 175.971 175.328 0.177 0.000 1.151 30 H CA -0.237 55.894 56.048 0.139 0.000 1.300 30 H CB 0.955 30.842 29.762 0.208 0.000 1.494 30 H HN 0.513 nan 8.280 nan 0.000 0.542 31 E N 1.215 121.610 120.200 0.325 0.000 2.354 31 E HA 0.367 4.717 4.350 0.000 0.000 0.269 31 E C -0.642 176.155 176.600 0.328 0.000 1.036 31 E CA -0.429 56.133 56.400 0.270 0.000 0.876 31 E CB 1.249 31.070 29.700 0.202 0.000 1.009 31 E HN 0.156 nan 8.360 nan 0.000 0.416 32 V N 3.242 123.327 119.914 0.286 0.000 2.851 32 V HA 0.167 4.287 4.120 0.000 0.000 0.307 32 V C -0.895 175.315 176.094 0.194 0.000 1.129 32 V CA -0.971 61.479 62.300 0.249 0.000 0.932 32 V CB 2.050 33.983 31.823 0.183 0.000 1.024 32 V HN 0.553 nan 8.190 nan 0.000 0.426 33 L N 4.412 125.704 121.223 0.115 0.000 2.262 33 L HA 0.830 5.170 4.340 0.000 0.000 0.288 33 L C 0.090 176.924 176.870 -0.059 0.000 1.035 33 L CA -0.026 54.828 54.840 0.025 0.000 0.820 33 L CB 0.878 42.833 42.059 -0.173 0.000 1.204 33 L HN 0.900 nan 8.230 nan 0.000 0.424 34 A N 6.253 129.071 122.820 -0.003 0.000 2.288 34 A HA 0.671 4.991 4.320 0.000 0.000 0.320 34 A C -0.597 176.964 177.584 -0.039 0.000 1.217 34 A CA -0.440 51.570 52.037 -0.046 0.000 0.840 34 A CB 1.224 20.214 19.000 -0.016 0.000 1.179 34 A HN 0.774 nan 8.150 nan 0.000 0.504 35 V N -0.124 119.746 119.914 -0.073 0.000 2.876 35 V HA 0.894 5.014 4.120 0.000 0.000 0.312 35 V C -1.029 175.037 176.094 -0.047 0.000 1.085 35 V CA -0.685 61.587 62.300 -0.047 0.000 0.945 35 V CB 2.059 33.849 31.823 -0.054 0.000 1.017 35 V HN 0.902 nan 8.190 nan 0.000 0.428 36 D N 1.358 121.746 120.400 -0.020 0.000 2.622 36 D HA 0.410 5.050 4.640 0.000 0.000 0.255 36 D C 0.537 176.839 176.300 0.004 0.000 1.246 36 D CA -0.094 53.899 54.000 -0.011 0.000 0.795 36 D CB 2.561 43.359 40.800 -0.004 0.000 1.369 36 D HN 0.707 nan 8.370 nan 0.000 0.425 37 I N -0.946 119.628 120.570 0.007 0.000 2.852 37 I HA 0.193 4.364 4.170 0.000 0.000 0.264 37 I C 0.872 176.999 176.117 0.017 0.000 1.179 37 I CA -0.002 61.304 61.300 0.011 0.000 1.480 37 I CB -0.033 37.973 38.000 0.010 0.000 1.111 37 I HN 0.019 nan 8.210 nan 0.000 0.441 38 N N 3.091 121.804 118.700 0.022 0.000 2.422 38 N HA -0.020 4.720 4.740 0.000 0.000 0.264 38 N C 0.993 176.524 175.510 0.036 0.000 1.063 38 N CA 0.145 53.212 53.050 0.028 0.000 0.959 38 N CB 1.346 39.853 38.487 0.032 0.000 1.087 38 N HN 0.492 nan 8.380 nan 0.000 0.483 39 E N 2.560 122.780 120.200 0.033 0.000 2.110 39 E HA -0.230 4.120 4.350 0.000 0.000 0.193 39 E C 1.071 177.699 176.600 0.045 0.000 0.988 39 E CA 1.131 57.553 56.400 0.036 0.000 0.804 39 E CB -0.119 29.597 29.700 0.027 0.000 0.745 39 E HN 0.735 nan 8.360 nan 0.000 0.458 40 E N 0.631 120.857 120.200 0.043 0.000 2.204 40 E HA -0.180 4.170 4.350 0.000 0.000 0.195 40 E C 1.724 178.368 176.600 0.075 0.000 0.990 40 E CA 0.871 57.298 56.400 0.047 0.000 0.821 40 E CB 0.208 29.931 29.700 0.038 0.000 0.750 40 E HN 0.097 nan 8.360 nan 0.000 0.477 41 K N -0.037 120.419 120.400 0.094 0.000 2.116 41 K HA -0.022 4.298 4.320 0.000 0.000 0.203 41 K C 2.110 178.842 176.600 0.219 0.000 1.052 41 K CA 0.592 56.974 56.287 0.159 0.000 0.952 41 K CB -0.177 32.389 32.500 0.110 0.000 0.729 41 K HN 0.093 nan 8.250 nan 0.000 0.446 42 V N 2.582 122.576 119.914 0.133 0.000 2.427 42 V HA -0.194 3.926 4.120 0.000 0.000 0.248 42 V C 1.752 177.925 176.094 0.132 0.000 1.051 42 V CA 1.477 63.854 62.300 0.129 0.000 1.048 42 V CB -0.496 31.370 31.823 0.073 0.000 0.666 42 V HN 0.278 nan 8.190 nan 0.000 0.456 43 N N 0.642 119.395 118.700 0.089 0.000 2.331 43 N HA -0.010 4.730 4.740 0.000 0.000 0.180 43 N C 1.745 177.272 175.510 0.027 0.000 1.019 43 N CA 1.324 54.402 53.050 0.047 0.000 0.881 43 N CB -0.224 38.277 38.487 0.024 0.000 0.972 43 N HN 0.493 nan 8.380 nan 0.000 0.435 44 A N -0.659 122.186 122.820 0.043 0.000 2.168 44 A HA -0.019 4.301 4.320 0.000 0.000 0.215 44 A C 0.604 178.015 177.584 -0.288 0.000 1.152 44 A CA 0.698 52.673 52.037 -0.102 0.000 0.716 44 A CB -0.277 18.658 19.000 -0.108 0.000 0.794 44 A HN 0.288 nan 8.150 nan 0.000 0.465 45 Y N -1.876 118.477 120.300 0.089 0.000 2.682 45 Y HA 0.433 4.983 4.550 0.000 0.000 0.251 45 Y C 1.998 177.944 175.900 0.078 0.000 1.172 45 Y CA -0.182 58.015 58.100 0.160 0.000 1.186 45 Y CB 0.023 38.541 38.460 0.098 0.000 1.216 45 Y HN 0.254 nan 8.280 nan 0.000 0.540 46 A N 0.043 122.903 122.820 0.068 0.000 1.969 46 A HA -0.174 4.146 4.320 0.000 0.000 0.218 46 A C 2.226 179.739 177.584 -0.118 0.000 1.169 46 A CA 1.985 54.016 52.037 -0.010 0.000 0.635 46 A CB -0.624 18.355 19.000 -0.034 0.000 0.810 46 A HN 0.376 nan 8.150 nan 0.000 0.445 47 S N -2.240 113.301 115.700 -0.264 0.000 2.603 47 S HA 0.072 4.542 4.470 0.000 0.000 0.220 47 S C 1.160 175.277 174.600 -0.805 0.000 0.967 47 S CA 0.582 58.481 58.200 -0.501 0.000 0.920 47 S CB -0.576 62.252 63.200 -0.621 0.000 0.773 47 S HN 0.620 nan 8.310 nan 0.000 0.529 48 Y N 0.975 121.092 120.300 -0.305 0.000 2.467 48 Y HA 0.602 5.152 4.550 0.000 0.000 0.259 48 Y C 1.167 176.947 175.900 -0.199 0.000 1.084 48 Y CA -0.242 57.562 58.100 -0.493 0.000 1.275 48 Y CB 0.336 38.703 38.460 -0.155 0.000 1.208 48 Y HN 0.402 nan 8.280 nan 0.000 0.511 49 A N -0.109 122.759 122.820 0.079 0.000 2.325 49 A HA 0.468 4.788 4.320 0.000 0.000 0.333 49 A C 0.972 178.611 177.584 0.092 0.000 1.155 49 A CA -0.194 51.919 52.037 0.127 0.000 0.814 49 A CB 0.623 19.704 19.000 0.135 0.000 1.206 49 A HN 0.208 nan 8.150 nan 0.000 0.482 50 T N 1.022 115.671 114.554 0.158 0.000 2.652 50 T HA -0.083 4.267 4.350 0.000 0.000 0.267 50 T C 0.259 174.966 174.700 0.012 0.000 1.039 50 T CA 2.131 64.318 62.100 0.146 0.000 1.153 50 T CB -0.387 68.656 68.868 0.293 0.000 0.863 50 T HN 0.748 nan 8.240 nan 0.000 0.428 51 H N -0.740 118.382 119.070 0.087 0.000 2.689 51 H HA 0.648 5.204 4.556 0.000 0.000 0.346 51 H C -0.846 174.516 175.328 0.057 0.000 1.037 51 H CA -0.618 55.472 56.048 0.069 0.000 1.234 51 H CB 1.417 31.227 29.762 0.081 0.000 1.572 51 H HN 0.249 nan 8.280 nan 0.000 0.524 52 A N 3.681 126.576 122.820 0.126 0.000 2.431 52 A HA 0.570 4.890 4.320 0.000 0.000 0.318 52 A C -0.815 176.818 177.584 0.082 0.000 1.330 52 A CA -0.571 51.522 52.037 0.094 0.000 0.804 52 A CB -0.031 19.023 19.000 0.089 0.000 1.135 52 A HN 0.433 nan 8.150 nan 0.000 0.483 53 V N 2.924 122.882 119.914 0.072 0.000 2.612 53 V HA 0.427 4.547 4.120 0.000 0.000 0.301 53 V C 0.200 176.314 176.094 0.035 0.000 1.046 53 V CA -0.554 61.781 62.300 0.057 0.000 0.946 53 V CB 1.698 33.555 31.823 0.057 0.000 1.003 53 V HN 0.714 nan 8.190 nan 0.000 0.459 54 I N 3.279 123.868 120.570 0.032 0.000 2.304 54 I HA 0.691 4.861 4.170 0.000 0.000 0.291 54 I C 0.270 176.398 176.117 0.018 0.000 1.018 54 I CA 0.127 61.441 61.300 0.024 0.000 1.260 54 I CB 1.096 39.112 38.000 0.026 0.000 1.390 54 I HN 0.837 nan 8.210 nan 0.000 0.475 55 A N 5.837 128.664 122.820 0.010 0.000 2.608 55 A HA 0.442 4.762 4.320 0.000 0.000 0.292 55 A C -1.297 176.289 177.584 0.003 0.000 1.066 55 A CA -0.740 51.301 52.037 0.007 0.000 0.676 55 A CB 1.654 20.656 19.000 0.004 0.000 1.277 55 A HN 0.591 nan 8.150 nan 0.000 0.413 56 N N 1.235 119.937 118.700 0.004 0.000 2.462 56 N HA 0.378 5.118 4.740 0.000 0.000 0.242 56 N C 0.976 176.487 175.510 0.000 0.000 1.010 56 N CA 0.401 53.453 53.050 0.003 0.000 0.939 56 N CB 1.574 40.064 38.487 0.005 0.000 1.127 56 N HN 0.789 nan 8.380 nan 0.000 0.509 57 A N 2.485 125.304 122.820 -0.003 0.000 2.186 57 A HA -0.144 4.176 4.320 0.000 0.000 0.219 57 A C 1.783 179.367 177.584 -0.000 0.000 1.159 57 A CA 1.902 53.936 52.037 -0.005 0.000 0.680 57 A CB -0.560 18.435 19.000 -0.009 0.000 0.787 57 A HN 0.742 nan 8.150 nan 0.000 0.467 58 T N -2.862 111.694 114.554 0.003 0.000 3.100 58 T HA 0.096 4.446 4.350 0.000 0.000 0.253 58 T C 0.289 174.992 174.700 0.005 0.000 1.118 58 T CA 0.100 62.203 62.100 0.004 0.000 1.058 58 T CB 0.010 68.881 68.868 0.005 0.000 0.953 58 T HN 0.289 nan 8.240 nan 0.000 0.515 59 E N 1.953 122.155 120.200 0.004 0.000 2.130 59 E HA 0.222 4.572 4.350 0.000 0.000 0.284 59 E C 0.606 177.209 176.600 0.005 0.000 1.018 59 E CA -0.166 56.237 56.400 0.005 0.000 0.817 59 E CB 1.305 31.008 29.700 0.006 0.000 1.078 59 E HN 0.557 nan 8.360 nan 0.000 0.396 60 E N 2.454 122.657 120.200 0.005 0.000 2.130 60 E HA -0.239 4.111 4.350 0.000 0.000 0.196 60 E C 1.531 178.135 176.600 0.007 0.000 0.998 60 E CA 1.161 57.565 56.400 0.006 0.000 0.806 60 E CB 0.108 29.811 29.700 0.005 0.000 0.738 60 E HN 0.496 nan 8.360 nan 0.000 0.459 61 N N 1.282 119.986 118.700 0.007 0.000 2.106 61 N HA -0.213 4.527 4.740 0.000 0.000 0.188 61 N C 1.468 176.983 175.510 0.009 0.000 1.029 61 N CA 1.182 54.236 53.050 0.007 0.000 0.848 61 N CB -0.432 38.059 38.487 0.007 0.000 1.007 61 N HN 0.247 nan 8.380 nan 0.000 0.423 62 E N 0.111 120.316 120.200 0.008 0.000 2.204 62 E HA -0.089 4.261 4.350 0.000 0.000 0.195 62 E C 1.674 178.279 176.600 0.009 0.000 0.990 62 E CA 0.472 56.877 56.400 0.009 0.000 0.821 62 E CB -0.037 29.668 29.700 0.007 0.000 0.750 62 E HN 0.202 nan 8.360 nan 0.000 0.477 63 L N 0.301 121.530 121.223 0.008 0.000 2.313 63 L HA -0.079 4.261 4.340 0.000 0.000 0.214 63 L C 1.942 178.823 176.870 0.020 0.000 1.119 63 L CA 1.168 56.014 54.840 0.010 0.000 0.809 63 L CB -0.075 41.989 42.059 0.007 0.000 0.933 63 L HN 0.135 nan 8.230 nan 0.000 0.449 64 L N -2.230 119.003 121.223 0.017 0.000 2.202 64 L HA -0.028 4.312 4.340 0.000 0.000 0.205 64 L C 2.135 179.017 176.870 0.020 0.000 1.083 64 L CA 0.509 55.360 54.840 0.019 0.000 0.790 64 L CB -0.419 41.647 42.059 0.012 0.000 0.942 64 L HN 0.080 nan 8.230 nan 0.000 0.452 65 S N 0.200 115.911 115.700 0.018 0.000 2.547 65 S HA -0.056 4.414 4.470 0.000 0.000 0.235 65 S C 1.655 176.270 174.600 0.025 0.000 0.980 65 S CA 0.730 58.941 58.200 0.018 0.000 0.941 65 S CB 0.008 63.218 63.200 0.017 0.000 0.763 65 S HN 0.170 nan 8.310 nan 0.000 0.532 66 L N 0.226 121.468 121.223 0.032 0.000 2.425 66 L HA 0.370 4.710 4.340 0.000 0.000 0.215 66 L C 1.709 178.633 176.870 0.089 0.000 1.065 66 L CA 1.189 56.057 54.840 0.045 0.000 0.842 66 L CB -0.571 41.503 42.059 0.026 0.000 1.033 66 L HN 0.390 nan 8.230 nan 0.000 0.474 67 G N -0.799 108.053 108.800 0.086 0.000 2.157 67 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 67 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 67 G C 1.224 176.252 174.900 0.214 0.000 0.979 67 G CA 0.426 45.589 45.100 0.106 0.000 0.650 67 G HN 0.296 nan 8.290 nan 0.000 0.529 68 I N 1.111 121.813 120.570 0.219 0.000 2.229 68 I HA -0.346 3.824 4.170 0.000 0.000 0.250 68 I C 2.958 179.235 176.117 0.266 0.000 1.096 68 I CA 2.351 63.812 61.300 0.268 0.000 1.358 68 I CB -0.326 37.710 38.000 0.059 0.000 1.047 68 I HN 0.606 nan 8.210 nan 0.000 0.422 69 R N 1.215 121.791 120.500 0.127 0.000 2.261 69 R HA -0.168 4.172 4.340 0.000 0.000 0.236 69 R C 1.156 177.484 176.300 0.047 0.000 1.141 69 R CA 1.566 57.707 56.100 0.068 0.000 1.001 69 R CB -0.695 29.621 30.300 0.027 0.000 0.866 69 R HN 0.462 nan 8.270 nan 0.000 0.468 70 N N -0.033 118.692 118.700 0.043 0.000 2.336 70 N HA 0.048 4.788 4.740 0.000 0.000 0.189 70 N C -0.698 174.661 175.510 -0.252 0.000 1.113 70 N CA 0.358 53.326 53.050 -0.137 0.000 0.858 70 N CB 0.175 38.501 38.487 -0.268 0.000 0.970 70 N HN 0.092 nan 8.380 nan 0.000 0.471 71 F N 1.109 121.020 119.950 -0.065 0.000 2.399 71 F HA 0.253 4.780 4.527 0.000 0.000 0.334 71 F C 1.786 177.528 175.800 -0.097 0.000 1.097 71 F CA -0.776 57.178 58.000 -0.076 0.000 1.076 71 F CB 1.299 40.271 39.000 -0.047 0.000 1.162 71 F HN -0.229 nan 8.300 nan 0.000 0.495 72 E N 1.512 121.740 120.200 0.046 0.000 2.107 72 E HA -0.110 4.240 4.350 0.000 0.000 0.191 72 E C -0.619 175.845 176.600 -0.227 0.000 0.982 72 E CA 1.268 57.617 56.400 -0.086 0.000 0.809 72 E CB 0.014 29.690 29.700 -0.040 0.000 0.756 72 E HN 0.486 nan 8.360 nan 0.000 0.459 73 Y N -0.911 119.377 120.300 -0.022 0.000 2.391 73 Y HA 0.377 4.927 4.550 0.000 0.000 0.341 73 Y C -0.394 175.475 175.900 -0.052 0.000 0.965 73 Y CA -0.815 57.233 58.100 -0.087 0.000 1.067 73 Y CB 2.105 40.506 38.460 -0.098 0.000 1.199 73 Y HN -0.400 nan 8.280 nan 0.000 0.450 74 V N 5.444 125.366 119.914 0.014 0.000 2.525 74 V HA 0.412 4.532 4.120 0.000 0.000 0.299 74 V C -0.785 175.306 176.094 -0.005 0.000 1.034 74 V CA -0.784 61.499 62.300 -0.028 0.000 0.863 74 V CB 1.709 33.508 31.823 -0.040 0.000 0.999 74 V HN 0.506 nan 8.190 nan 0.000 0.423 75 I N 5.323 125.883 120.570 -0.017 0.000 2.321 75 I HA 0.370 4.540 4.170 0.000 0.000 0.291 75 I C 0.057 176.205 176.117 0.051 0.000 0.998 75 I CA -0.646 60.689 61.300 0.057 0.000 1.227 75 I CB 1.572 39.580 38.000 0.014 0.000 1.368 75 I HN 0.236 nan 8.210 nan 0.000 0.466 76 V N 6.429 126.401 119.914 0.098 0.000 2.334 76 V HA 0.396 4.516 4.120 0.000 0.000 0.267 76 V C 0.953 177.120 176.094 0.122 0.000 1.040 76 V CA -0.362 61.980 62.300 0.071 0.000 0.866 76 V CB 0.932 32.786 31.823 0.052 0.000 1.019 76 V HN 0.892 nan 8.190 nan 0.000 0.468 77 A N 6.209 129.102 122.820 0.121 0.000 2.827 77 A HA 0.527 4.847 4.320 0.000 0.000 0.300 77 A C 0.324 177.986 177.584 0.130 0.000 1.237 77 A CA -0.299 51.866 52.037 0.215 0.000 0.964 77 A CB -0.207 18.937 19.000 0.239 0.000 1.143 77 A HN 0.715 nan 8.150 nan 0.000 0.554 78 I N 0.345 120.965 120.570 0.084 0.000 2.529 78 I HA 0.235 4.405 4.170 0.000 0.000 0.284 78 I C 1.516 177.671 176.117 0.063 0.000 1.082 78 I CA -0.008 61.327 61.300 0.059 0.000 1.406 78 I CB 1.412 39.439 38.000 0.045 0.000 1.405 78 I HN 0.375 nan 8.210 nan 0.000 0.548 79 G N 3.703 112.530 108.800 0.045 0.000 3.287 79 G HA2 0.221 4.181 3.960 0.000 0.000 0.172 79 G HA3 0.221 4.181 3.960 0.000 0.000 0.172 79 G C 0.801 175.711 174.900 0.016 0.000 1.922 79 G CA 0.209 45.329 45.100 0.034 0.000 0.952 79 G HN 0.718 nan 8.290 nan 0.000 0.520 80 A N 0.411 123.237 122.820 0.011 0.000 2.253 80 A HA 0.214 4.534 4.320 0.000 0.000 0.225 80 A C 0.713 178.288 177.584 -0.015 0.000 1.521 80 A CA 0.314 52.351 52.037 -0.000 0.000 1.494 80 A CB -0.942 18.063 19.000 0.008 0.000 0.804 80 A HN 0.358 nan 8.150 nan 0.000 0.614 81 N N 0.280 118.961 118.700 -0.033 0.000 2.722 81 N HA 0.216 4.956 4.740 0.000 0.000 0.242 81 N C 0.526 175.976 175.510 -0.100 0.000 1.398 81 N CA -0.375 52.649 53.050 -0.043 0.000 0.755 81 N CB 0.225 38.702 38.487 -0.016 0.000 1.268 81 N HN 0.281 nan 8.380 nan 0.000 0.522 82 I N 0.560 121.017 120.570 -0.189 0.000 2.248 82 I HA -0.345 3.825 4.170 0.000 0.000 0.248 82 I C 2.347 178.333 176.117 -0.219 0.000 1.107 82 I CA 1.332 62.376 61.300 -0.427 0.000 1.373 82 I CB 0.135 37.884 38.000 -0.417 0.000 1.055 82 I HN 0.561 nan 8.210 nan 0.000 0.418 83 Q N 0.890 120.636 119.800 -0.091 0.000 2.020 83 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 83 Q C 2.345 178.335 176.000 -0.016 0.000 0.982 83 Q CA 2.057 57.840 55.803 -0.032 0.000 0.838 83 Q CB -0.136 28.597 28.738 -0.008 0.000 0.899 83 Q HN 0.535 nan 8.270 nan 0.000 0.423 84 A N 0.012 122.823 122.820 -0.015 0.000 1.933 84 A HA -0.186 4.134 4.320 0.000 0.000 0.218 84 A C 2.171 179.764 177.584 0.014 0.000 1.175 84 A CA 1.801 53.838 52.037 0.001 0.000 0.628 84 A CB -0.885 18.116 19.000 0.002 0.000 0.814 84 A HN 0.476 nan 8.150 nan 0.000 0.444 85 S N -0.482 115.231 115.700 0.021 0.000 2.355 85 S HA -0.168 4.302 4.470 0.000 0.000 0.222 85 S C 2.299 176.959 174.600 0.101 0.000 1.031 85 S CA 2.502 60.752 58.200 0.082 0.000 0.993 85 S CB -0.729 62.576 63.200 0.174 0.000 0.859 85 S HN 0.830 nan 8.310 nan 0.000 0.453 86 T N 0.122 114.736 114.554 0.100 0.000 2.857 86 T HA -0.008 4.342 4.350 0.000 0.000 0.266 86 T C 1.804 176.520 174.700 0.026 0.000 1.048 86 T CA 1.164 63.305 62.100 0.069 0.000 1.139 86 T CB -0.610 68.281 68.868 0.038 0.000 0.874 86 T HN 0.245 nan 8.240 nan 0.000 0.455 87 L N 2.001 123.235 121.223 0.019 0.000 1.994 87 L HA -0.006 4.334 4.340 0.000 0.000 0.208 87 L C 2.735 179.612 176.870 0.011 0.000 1.071 87 L CA 2.144 56.992 54.840 0.012 0.000 0.745 87 L CB -1.472 40.593 42.059 0.010 0.000 0.892 87 L HN 0.316 nan 8.230 nan 0.000 0.431 88 T N -1.222 113.340 114.554 0.014 0.000 2.635 88 T HA -0.246 4.104 4.350 0.000 0.000 0.267 88 T C 1.784 176.489 174.700 0.008 0.000 1.040 88 T CA 2.308 64.414 62.100 0.010 0.000 1.156 88 T CB -0.773 68.103 68.868 0.013 0.000 0.863 88 T HN 0.668 nan 8.240 nan 0.000 0.430 89 T N 0.798 115.358 114.554 0.011 0.000 2.929 89 T HA -0.034 4.316 4.350 0.000 0.000 0.271 89 T C 1.917 176.616 174.700 -0.002 0.000 1.085 89 T CA 0.655 62.757 62.100 0.003 0.000 1.125 89 T CB -0.457 68.406 68.868 -0.009 0.000 0.874 89 T HN 0.107 nan 8.240 nan 0.000 0.494 90 L N 0.640 121.863 121.223 -0.001 0.000 2.056 90 L HA 0.273 4.613 4.340 0.000 0.000 0.207 90 L C 2.414 179.284 176.870 -0.000 0.000 1.078 90 L CA 1.449 56.287 54.840 -0.002 0.000 0.749 90 L CB -0.622 41.437 42.059 0.000 0.000 0.901 90 L HN 0.349 nan 8.230 nan 0.000 0.433 91 L N -1.736 119.488 121.223 0.002 0.000 2.156 91 L HA -0.188 4.153 4.340 0.000 0.000 0.208 91 L C 2.415 179.287 176.870 0.003 0.000 1.095 91 L CA 0.841 55.682 54.840 0.003 0.000 0.770 91 L CB -0.610 41.451 42.059 0.003 0.000 0.914 91 L HN 0.260 nan 8.230 nan 0.000 0.439 92 L N 0.054 121.279 121.223 0.003 0.000 2.056 92 L HA -0.187 4.153 4.340 0.000 0.000 0.207 92 L C 2.654 179.525 176.870 0.002 0.000 1.078 92 L CA 1.043 55.885 54.840 0.004 0.000 0.749 92 L CB -0.424 41.638 42.059 0.004 0.000 0.901 92 L HN 0.175 nan 8.230 nan 0.000 0.433 93 K N 0.664 121.063 120.400 -0.000 0.000 2.209 93 K HA -0.168 4.152 4.320 0.000 0.000 0.204 93 K C 1.846 178.444 176.600 -0.004 0.000 1.048 93 K CA 1.261 57.546 56.287 -0.004 0.000 0.940 93 K CB 0.006 32.502 32.500 -0.007 0.000 0.729 93 K HN 0.298 nan 8.250 nan 0.000 0.451 94 E N -0.424 119.775 120.200 -0.002 0.000 2.072 94 E HA -0.134 4.216 4.350 0.000 0.000 0.191 94 E C 0.919 177.518 176.600 -0.001 0.000 0.985 94 E CA 0.877 57.276 56.400 -0.002 0.000 0.801 94 E CB -0.019 29.681 29.700 -0.000 0.000 0.750 94 E HN 0.111 nan 8.360 nan 0.000 0.452 95 L N 1.204 122.428 121.223 0.001 0.000 2.675 95 L HA 0.001 4.341 4.340 0.000 0.000 0.239 95 L C -0.569 176.300 176.870 -0.002 0.000 1.151 95 L CA 0.704 55.546 54.840 0.002 0.000 0.905 95 L CB -1.176 40.889 42.059 0.010 0.000 1.057 95 L HN 0.018 nan 8.230 nan 0.000 0.435 96 D N 0.037 120.433 120.400 -0.005 0.000 2.802 96 D HA -0.211 4.429 4.640 0.000 0.000 0.229 96 D C 0.031 176.321 176.300 -0.017 0.000 1.203 96 D CA 0.400 54.393 54.000 -0.012 0.000 0.712 96 D CB -0.535 40.257 40.800 -0.014 0.000 0.973 96 D HN 0.011 nan 8.370 nan 0.000 0.407 97 I N 0.563 121.124 120.570 -0.014 0.000 2.471 97 I HA 0.071 4.241 4.170 0.000 0.000 0.286 97 I C -0.714 175.370 176.117 -0.055 0.000 1.079 97 I CA -1.995 59.290 61.300 -0.024 0.000 1.398 97 I CB 0.599 38.593 38.000 -0.010 0.000 1.403 97 I HN -0.000 nan 8.210 nan 0.000 0.530 98 P HA -0.144 nan 4.420 nan 0.000 0.216 98 P C -0.528 176.668 177.300 -0.173 0.000 1.157 98 P CA 1.557 64.575 63.100 -0.136 0.000 0.880 98 P CB 0.249 31.837 31.700 -0.187 0.000 0.791 99 N N -1.208 117.335 118.700 -0.261 0.000 2.454 99 N HA 0.357 5.097 4.740 0.000 0.000 0.291 99 N C -1.310 174.150 175.510 -0.085 0.000 1.079 99 N CA -0.463 52.456 53.050 -0.220 0.000 0.893 99 N CB 1.613 39.703 38.487 -0.661 0.000 1.512 99 N HN -0.095 nan 8.380 nan 0.000 0.497 100 I N 1.865 122.511 120.570 0.125 0.000 2.410 100 I HA 0.513 4.683 4.170 0.000 0.000 0.286 100 I C -1.525 174.844 176.117 0.419 0.000 1.009 100 I CA -0.518 60.882 61.300 0.165 0.000 1.111 100 I CB 0.563 38.607 38.000 0.074 0.000 1.262 100 I HN 0.543 nan 8.210 nan 0.000 0.443 101 W N 6.757 128.079 121.300 0.036 0.000 2.520 101 W HA 0.628 5.288 4.660 0.000 0.000 0.323 101 W C -0.597 175.928 176.519 0.010 0.000 1.062 101 W CA -0.972 56.393 57.345 0.034 0.000 1.215 101 W CB 1.591 31.105 29.460 0.091 0.000 1.340 101 W HN 0.120 nan 8.180 nan 0.000 0.516 102 V N 2.815 122.807 119.914 0.129 0.000 2.709 102 V HA 0.341 4.461 4.120 0.000 0.000 0.308 102 V C -0.160 175.874 176.094 -0.100 0.000 1.062 102 V CA -1.767 60.541 62.300 0.012 0.000 0.901 102 V CB 1.960 33.722 31.823 -0.102 0.000 1.003 102 V HN 0.369 nan 8.190 nan 0.000 0.425 103 K N 3.153 123.504 120.400 -0.081 0.000 2.312 103 K HA 0.670 4.990 4.320 0.000 0.000 0.287 103 K C -0.047 176.371 176.600 -0.302 0.000 1.062 103 K CA -0.172 55.961 56.287 -0.256 0.000 0.934 103 K CB 0.952 33.293 32.500 -0.264 0.000 1.027 103 K HN 0.909 nan 8.250 nan 0.000 0.478 104 A N 3.599 126.130 122.820 -0.482 0.000 2.304 104 A HA 0.130 4.450 4.320 0.000 0.000 0.301 104 A C 0.644 178.136 177.584 -0.152 0.000 1.132 104 A CA -0.494 51.257 52.037 -0.478 0.000 0.819 104 A CB 1.279 19.840 19.000 -0.732 0.000 1.094 104 A HN 0.998 nan 8.150 nan 0.000 0.492 105 Q N 0.346 120.283 119.800 0.229 0.000 2.297 105 Q HA 0.037 4.377 4.340 0.000 0.000 0.203 105 Q C 0.033 176.148 176.000 0.191 0.000 0.931 105 Q CA 1.295 57.197 55.803 0.165 0.000 0.885 105 Q CB 0.079 28.898 28.738 0.136 0.000 0.991 105 Q HN 0.962 nan 8.270 nan 0.000 0.498 106 N N -3.276 115.589 118.700 0.275 0.000 3.387 106 N HA -0.062 4.678 4.740 0.000 0.000 0.294 106 N C -0.393 175.351 175.510 0.390 0.000 1.519 106 N CA -0.547 52.692 53.050 0.315 0.000 0.875 106 N CB -0.495 38.144 38.487 0.253 0.000 1.657 106 N HN -0.098 nan 8.380 nan 0.000 0.527 107 Y N -0.237 120.181 120.300 0.197 0.000 2.181 107 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 107 Y C 2.119 178.153 175.900 0.224 0.000 1.146 107 Y CA 1.951 60.140 58.100 0.149 0.000 1.164 107 Y CB -0.515 37.984 38.460 0.064 0.000 0.982 107 Y HN 0.664 nan 8.280 nan 0.000 0.515 108 Y N 0.056 120.422 120.300 0.110 0.000 2.097 108 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 108 Y C 2.723 178.661 175.900 0.064 0.000 1.152 108 Y CA 2.410 60.523 58.100 0.022 0.000 1.136 108 Y CB -1.455 37.052 38.460 0.078 0.000 0.975 108 Y HN 0.412 nan 8.280 nan 0.000 0.498 109 H N -1.768 117.122 119.070 -0.299 0.000 2.352 109 H HA -0.241 4.315 4.556 0.000 0.000 0.299 109 H C 2.261 177.441 175.328 -0.247 0.000 1.097 109 H CA 1.530 57.343 56.048 -0.392 0.000 1.311 109 H CB -0.244 29.418 29.762 -0.166 0.000 1.377 109 H HN 0.636 nan 8.280 nan 0.000 0.504 110 H N 0.604 119.586 119.070 -0.145 0.000 2.319 110 H HA -0.092 4.464 4.556 0.000 0.000 0.299 110 H C 2.322 177.518 175.328 -0.221 0.000 1.092 110 H CA 1.962 57.913 56.048 -0.161 0.000 1.302 110 H CB 0.178 29.966 29.762 0.043 0.000 1.373 110 H HN 0.201 nan 8.280 nan 0.000 0.497 111 K N -0.036 120.301 120.400 -0.104 0.000 2.103 111 K HA -0.146 4.174 4.320 0.000 0.000 0.207 111 K C 2.255 178.768 176.600 -0.145 0.000 1.048 111 K CA 1.676 57.875 56.287 -0.147 0.000 0.930 111 K CB -0.140 32.212 32.500 -0.246 0.000 0.716 111 K HN 0.397 nan 8.250 nan 0.000 0.444 112 V N -1.091 118.699 119.914 -0.206 0.000 2.488 112 V HA -0.114 4.006 4.120 0.000 0.000 0.246 112 V C 1.988 177.987 176.094 -0.158 0.000 1.046 112 V CA 1.099 63.300 62.300 -0.165 0.000 1.053 112 V CB -0.662 31.034 31.823 -0.211 0.000 0.679 112 V HN 0.146 nan 8.190 nan 0.000 0.458 113 L N 0.196 121.282 121.223 -0.229 0.000 2.083 113 L HA -0.121 4.219 4.340 0.000 0.000 0.209 113 L C 2.903 179.641 176.870 -0.221 0.000 1.083 113 L CA 2.091 56.780 54.840 -0.251 0.000 0.752 113 L CB -0.701 41.119 42.059 -0.399 0.000 0.899 113 L HN 0.384 nan 8.230 nan 0.000 0.433 114 E N 0.080 120.134 120.200 -0.243 0.000 2.058 114 E HA -0.217 4.133 4.350 0.000 0.000 0.194 114 E C 2.014 178.553 176.600 -0.101 0.000 0.997 114 E CA 1.065 57.359 56.400 -0.176 0.000 0.801 114 E CB 0.057 29.684 29.700 -0.122 0.000 0.746 114 E HN 0.324 nan 8.360 nan 0.000 0.450 115 K N 0.163 120.514 120.400 -0.082 0.000 2.305 115 K HA -0.014 4.306 4.320 0.000 0.000 0.199 115 K C 1.764 178.336 176.600 -0.046 0.000 1.047 115 K CA 0.380 56.636 56.287 -0.051 0.000 0.976 115 K CB 0.098 32.577 32.500 -0.036 0.000 0.765 115 K HN 0.097 nan 8.250 nan 0.000 0.474 116 I N -0.076 120.457 120.570 -0.061 0.000 3.251 116 I HA 0.005 4.175 4.170 0.000 0.000 0.277 116 I C 1.242 177.334 176.117 -0.040 0.000 1.268 116 I CA 0.648 61.921 61.300 -0.046 0.000 1.449 116 I CB 0.146 38.116 38.000 -0.049 0.000 1.083 116 I HN 0.399 nan 8.210 nan 0.000 0.464 117 G N -0.448 108.323 108.800 -0.049 0.000 2.318 117 G HA2 -0.081 3.879 3.960 0.000 0.000 0.172 117 G HA3 -0.081 3.879 3.960 0.000 0.000 0.172 117 G C 0.597 175.477 174.900 -0.032 0.000 1.002 117 G CA -0.223 44.856 45.100 -0.034 0.000 0.697 117 G HN 0.552 nan 8.290 nan 0.000 0.483 118 A N 0.894 123.676 122.820 -0.062 0.000 2.491 118 A HA 0.499 4.819 4.320 0.000 0.000 0.261 118 A C 1.168 178.722 177.584 -0.051 0.000 1.101 118 A CA 0.907 52.910 52.037 -0.057 0.000 0.772 118 A CB 0.200 19.119 19.000 -0.136 0.000 1.043 118 A HN 0.222 nan 8.150 nan 0.000 0.501 119 D N 1.045 121.459 120.400 0.023 0.000 2.194 119 D HA -0.003 4.637 4.640 0.000 0.000 0.204 119 D C 0.840 177.075 176.300 -0.108 0.000 0.964 119 D CA 1.171 55.181 54.000 0.016 0.000 0.846 119 D CB 0.306 41.190 40.800 0.140 0.000 0.962 119 D HN 0.639 nan 8.370 nan 0.000 0.490 120 R N 0.176 120.543 120.500 -0.222 0.000 2.651 120 R HA 0.521 4.861 4.340 0.000 0.000 0.278 120 R C -1.572 174.533 176.300 -0.325 0.000 1.010 120 R CA -0.499 55.331 56.100 -0.449 0.000 0.896 120 R CB 1.638 31.258 30.300 -1.133 0.000 1.211 120 R HN -0.173 nan 8.270 nan 0.000 0.456 121 I N 5.338 125.740 120.570 -0.281 0.000 2.418 121 I HA 0.363 4.533 4.170 0.000 0.000 0.287 121 I C -0.437 175.568 176.117 -0.186 0.000 1.008 121 I CA -0.984 60.158 61.300 -0.262 0.000 1.104 121 I CB 1.844 39.620 38.000 -0.374 0.000 1.264 121 I HN 0.386 nan 8.210 nan 0.000 0.438 122 I N 5.399 125.825 120.570 -0.240 0.000 2.377 122 I HA 0.285 4.455 4.170 0.000 0.000 0.293 122 I C -0.018 175.871 176.117 -0.379 0.000 0.987 122 I CA -0.447 60.720 61.300 -0.222 0.000 1.185 122 I CB 0.929 38.813 38.000 -0.193 0.000 1.341 122 I HN 0.500 nan 8.210 nan 0.000 0.455 123 H N 6.977 125.968 119.070 -0.131 0.000 2.530 123 H HA 0.223 4.779 4.556 0.000 0.000 0.246 123 H C -1.834 173.421 175.328 -0.121 0.000 1.346 123 H CA -1.397 54.587 56.048 -0.106 0.000 1.424 123 H CB 1.276 31.015 29.762 -0.037 0.000 1.445 123 H HN 0.308 nan 8.280 nan 0.000 0.511 124 P HA -0.267 nan 4.420 nan 0.000 0.216 124 P C 1.656 178.948 177.300 -0.013 0.000 1.167 124 P CA 1.425 64.462 63.100 -0.105 0.000 0.933 124 P CB 0.672 32.258 31.700 -0.190 0.000 0.793 125 E N -0.227 119.973 120.200 0.000 0.000 2.021 125 E HA -0.217 4.133 4.350 0.000 0.000 0.200 125 E C 1.877 178.487 176.600 0.017 0.000 1.015 125 E CA 1.741 58.150 56.400 0.015 0.000 0.824 125 E CB -0.588 29.125 29.700 0.021 0.000 0.762 125 E HN 0.173 nan 8.360 nan 0.000 0.454 126 K N 0.155 120.569 120.400 0.022 0.000 2.002 126 K HA -0.147 4.173 4.320 0.000 0.000 0.209 126 K C 1.911 178.514 176.600 0.004 0.000 1.048 126 K CA 1.543 57.829 56.287 -0.000 0.000 0.930 126 K CB -0.248 32.232 32.500 -0.034 0.000 0.714 126 K HN 0.133 nan 8.250 nan 0.000 0.438 127 D N 0.741 121.155 120.400 0.022 0.000 2.123 127 D HA -0.188 4.452 4.640 0.000 0.000 0.196 127 D C 1.792 178.103 176.300 0.018 0.000 0.992 127 D CA 1.246 55.258 54.000 0.019 0.000 0.833 127 D CB -0.165 40.652 40.800 0.029 0.000 0.954 127 D HN 0.060 nan 8.370 nan 0.000 0.455 128 M N 0.586 120.199 119.600 0.021 0.000 2.296 128 M HA 0.074 4.554 4.480 0.000 0.000 0.265 128 M C 1.891 178.201 176.300 0.017 0.000 1.064 128 M CA 1.254 56.569 55.300 0.025 0.000 1.109 128 M CB -0.565 32.053 32.600 0.030 0.000 1.396 128 M HN 0.004 nan 8.290 nan 0.000 0.430 129 G N -0.559 108.248 108.800 0.011 0.000 2.418 129 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 129 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 129 G C 1.456 176.358 174.900 0.004 0.000 1.158 129 G CA 1.361 46.464 45.100 0.006 0.000 0.771 129 G HN 0.538 nan 8.290 nan 0.000 0.545 130 V N -0.525 119.390 119.914 0.001 0.000 2.427 130 V HA -0.020 4.100 4.120 0.000 0.000 0.248 130 V C 2.389 178.486 176.094 0.005 0.000 1.051 130 V CA 2.432 64.732 62.300 -0.001 0.000 1.048 130 V CB -0.533 31.287 31.823 -0.005 0.000 0.666 130 V HN 0.338 nan 8.190 nan 0.000 0.456 131 K N -0.181 120.225 120.400 0.009 0.000 2.148 131 K HA 0.021 4.341 4.320 0.000 0.000 0.204 131 K C 2.157 178.765 176.600 0.013 0.000 1.050 131 K CA 1.502 57.796 56.287 0.011 0.000 0.942 131 K CB -0.250 32.260 32.500 0.016 0.000 0.724 131 K HN 0.402 nan 8.250 nan 0.000 0.446 132 I N 1.231 121.810 120.570 0.015 0.000 2.315 132 I HA -0.172 3.998 4.170 0.000 0.000 0.248 132 I C 2.428 178.555 176.117 0.016 0.000 1.117 132 I CA 1.026 62.336 61.300 0.018 0.000 1.404 132 I CB -1.297 36.714 38.000 0.017 0.000 1.071 132 I HN 0.069 nan 8.210 nan 0.000 0.419 133 A N 0.098 122.925 122.820 0.012 0.000 1.902 133 A HA -0.279 4.041 4.320 0.000 0.000 0.217 133 A C 2.271 179.863 177.584 0.013 0.000 1.181 133 A CA 1.928 53.971 52.037 0.010 0.000 0.623 133 A CB -0.652 18.351 19.000 0.004 0.000 0.818 133 A HN 0.405 nan 8.150 nan 0.000 0.443 134 Q N 0.391 120.198 119.800 0.011 0.000 2.096 134 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 134 Q C 2.187 178.197 176.000 0.017 0.000 0.982 134 Q CA 2.340 58.150 55.803 0.011 0.000 0.850 134 Q CB -0.569 28.173 28.738 0.006 0.000 0.901 134 Q HN 0.560 nan 8.270 nan 0.000 0.422 135 S N -0.093 115.619 115.700 0.020 0.000 2.382 135 S HA -0.078 4.392 4.470 0.000 0.000 0.228 135 S C 1.801 176.431 174.600 0.050 0.000 1.027 135 S CA 1.141 59.359 58.200 0.030 0.000 0.991 135 S CB -0.278 62.941 63.200 0.032 0.000 0.823 135 S HN 0.372 nan 8.310 nan 0.000 0.469 136 L N 0.753 122.000 121.223 0.040 0.000 2.056 136 L HA -0.085 4.256 4.340 0.000 0.000 0.207 136 L C 2.726 179.621 176.870 0.042 0.000 1.078 136 L CA 1.165 56.030 54.840 0.042 0.000 0.749 136 L CB -0.591 41.484 42.059 0.027 0.000 0.901 136 L HN 0.306 nan 8.230 nan 0.000 0.433 137 S N -0.312 115.408 115.700 0.033 0.000 2.368 137 S HA -0.205 4.265 4.470 0.000 0.000 0.225 137 S C 1.595 176.220 174.600 0.043 0.000 1.030 137 S CA 1.623 59.841 58.200 0.030 0.000 0.999 137 S CB -0.224 62.989 63.200 0.020 0.000 0.844 137 S HN 0.399 nan 8.310 nan 0.000 0.459 138 D N 1.144 121.574 120.400 0.049 0.000 2.178 138 D HA -0.053 4.587 4.640 0.000 0.000 0.201 138 D C 2.090 178.468 176.300 0.131 0.000 0.980 138 D CA 0.735 54.774 54.000 0.064 0.000 0.842 138 D CB -0.315 40.504 40.800 0.032 0.000 0.948 138 D HN 0.504 nan 8.370 nan 0.000 0.472 139 E N 0.334 120.623 120.200 0.148 0.000 2.110 139 E HA -0.118 4.232 4.350 0.000 0.000 0.193 139 E C 1.435 178.091 176.600 0.094 0.000 0.988 139 E CA 0.796 57.303 56.400 0.178 0.000 0.804 139 E CB -0.169 29.597 29.700 0.110 0.000 0.745 139 E HN 0.515 nan 8.360 nan 0.000 0.458 140 N N -0.504 118.235 118.700 0.064 0.000 2.511 140 N HA -0.024 4.717 4.740 0.000 0.000 0.190 140 N C 2.002 177.536 175.510 0.040 0.000 1.037 140 N CA 0.380 53.453 53.050 0.038 0.000 0.895 140 N CB 0.478 38.979 38.487 0.024 0.000 1.149 140 N HN -0.129 nan 8.380 nan 0.000 0.437 141 V N 2.133 122.071 119.914 0.040 0.000 2.261 141 V HA -0.163 3.957 4.120 0.000 0.000 0.246 141 V C 1.904 178.022 176.094 0.040 0.000 1.047 141 V CA 1.441 63.761 62.300 0.033 0.000 1.015 141 V CB -0.469 31.369 31.823 0.027 0.000 0.642 141 V HN 0.318 nan 8.190 nan 0.000 0.446 142 L N 0.597 121.853 121.223 0.055 0.000 2.650 142 L HA 0.096 4.436 4.340 0.000 0.000 0.235 142 L C 1.482 178.403 176.870 0.086 0.000 1.149 142 L CA 0.395 55.272 54.840 0.061 0.000 0.887 142 L CB -0.666 41.426 42.059 0.057 0.000 1.021 142 L HN 0.530 nan 8.230 nan 0.000 0.441 143 N N -0.768 117.978 118.700 0.077 0.000 2.815 143 N HA -0.308 4.432 4.740 0.000 0.000 0.247 143 N C 0.379 175.944 175.510 0.092 0.000 1.030 143 N CA 0.783 53.871 53.050 0.064 0.000 0.881 143 N CB -0.820 37.694 38.487 0.046 0.000 1.134 143 N HN 0.398 nan 8.380 nan 0.000 0.582 144 Y N 0.000 120.302 120.300 0.004 0.000 2.660 144 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 144 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 144 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 144 Y HN 0.000 nan 8.280 nan 0.000 0.758