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 2nut_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVLLTMIARV ADGLPLAASM QEDXXXXXDL QQYQSQAKQL FRKLNEQSPT DATA SEQUENCE RCTLEAGAMT FHYIIEQGVC YLVLCEAAFP KKLAFAYLED LHSEFDEQHG DATA SEQUENCE KKVPTVSRPY SFIEFDTFIQ KTKKLYIDSR XXXXXXXXXX XXXXXXXIMV DATA SEQUENCE ANIEEVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.075 176.300 -0.375 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.181 0.000 0.988 1 M CB 0.000 32.703 32.600 0.171 0.000 1.302 2 V N 0.773 120.442 119.914 -0.409 0.000 6.652 2 V HA 0.705 4.825 4.120 0.000 0.000 0.274 2 V C 0.124 175.992 176.094 -0.375 0.000 1.662 2 V CA -0.279 61.823 62.300 -0.330 0.000 0.592 2 V CB 1.408 33.097 31.823 -0.223 0.000 1.533 2 V HN 0.603 nan 8.190 nan 0.000 0.374 3 L N -0.385 120.681 121.223 -0.261 0.000 2.502 3 L HA 0.979 5.319 4.340 0.000 0.000 0.253 3 L C -1.460 175.332 176.870 -0.130 0.000 1.070 3 L CA -1.153 53.563 54.840 -0.207 0.000 0.871 3 L CB 2.128 44.093 42.059 -0.157 0.000 1.487 3 L HN 0.450 nan 8.230 nan 0.000 0.408 4 L N 0.075 121.270 121.223 -0.046 0.000 5.624 4 L HA 0.293 4.633 4.340 0.000 0.000 0.236 4 L C -1.619 175.319 176.870 0.115 0.000 1.222 4 L CA 0.496 55.355 54.840 0.032 0.000 0.818 4 L CB 0.144 42.209 42.059 0.011 0.000 1.495 4 L HN 0.883 nan 8.230 nan 0.000 0.292 5 T N 6.332 120.986 114.554 0.167 0.000 2.879 5 T HA 0.825 5.175 4.350 0.000 0.000 0.290 5 T C -0.464 174.378 174.700 0.235 0.000 0.993 5 T CA -0.430 61.806 62.100 0.227 0.000 0.975 5 T CB 1.676 70.708 68.868 0.274 0.000 0.981 5 T HN 0.511 nan 8.240 nan 0.000 0.439 6 M N 4.005 123.763 119.600 0.263 0.000 2.327 6 M HA 0.556 5.036 4.480 0.000 0.000 0.298 6 M C -1.461 174.938 176.300 0.165 0.000 1.065 6 M CA -1.004 54.467 55.300 0.283 0.000 0.916 6 M CB 2.250 35.127 32.600 0.461 0.000 1.630 6 M HN 0.274 nan 8.290 nan 0.000 0.442 7 I N 2.445 122.953 120.570 -0.103 0.000 2.418 7 I HA 0.828 4.998 4.170 0.000 0.000 0.287 7 I C -0.339 175.389 176.117 -0.647 0.000 1.008 7 I CA -0.659 60.352 61.300 -0.482 0.000 1.104 7 I CB 1.245 38.815 38.000 -0.717 0.000 1.264 7 I HN 0.846 nan 8.210 nan 0.000 0.438 8 A N 6.063 128.381 122.820 -0.837 0.000 2.587 8 A HA 0.710 5.030 4.320 0.000 0.000 0.293 8 A C -0.487 176.721 177.584 -0.628 0.000 1.087 8 A CA -0.845 50.685 52.037 -0.844 0.000 0.692 8 A CB 1.602 19.794 19.000 -1.346 0.000 1.291 8 A HN 0.628 nan 8.150 nan 0.000 0.407 9 R N 1.093 121.333 120.500 -0.433 0.000 2.401 9 R HA 0.345 4.685 4.340 0.000 0.000 0.299 9 R C 0.714 176.860 176.300 -0.257 0.000 1.064 9 R CA -0.126 55.810 56.100 -0.273 0.000 1.000 9 R CB 0.547 30.745 30.300 -0.170 0.000 0.973 9 R HN 0.523 nan 8.270 nan 0.000 0.438 10 V N 4.871 124.672 119.914 -0.189 0.000 2.255 10 V HA -0.323 3.797 4.120 0.000 0.000 0.247 10 V C 2.338 178.376 176.094 -0.093 0.000 1.051 10 V CA 2.251 64.473 62.300 -0.130 0.000 1.018 10 V CB -0.938 30.836 31.823 -0.082 0.000 0.641 10 V HN 1.021 nan 8.190 nan 0.000 0.445 11 A N 1.576 124.350 122.820 -0.077 0.000 1.882 11 A HA -0.342 3.978 4.320 0.000 0.000 0.220 11 A C 1.856 179.406 177.584 -0.057 0.000 1.253 11 A CA 2.744 54.748 52.037 -0.055 0.000 0.664 11 A CB -0.840 18.132 19.000 -0.047 0.000 0.838 11 A HN 0.769 nan 8.150 nan 0.000 0.460 12 D N -3.511 116.846 120.400 -0.073 0.000 2.407 12 D HA 0.330 4.970 4.640 0.000 0.000 0.208 12 D C 1.133 177.384 176.300 -0.083 0.000 1.083 12 D CA 0.986 54.947 54.000 -0.066 0.000 0.844 12 D CB -0.534 40.229 40.800 -0.062 0.000 0.967 12 D HN 1.183 nan 8.370 nan 0.000 0.506 13 G N 0.811 109.533 108.800 -0.129 0.000 2.143 13 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 13 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 13 G C -0.084 174.670 174.900 -0.243 0.000 0.991 13 G CA 0.122 45.121 45.100 -0.169 0.000 0.689 13 G HN 0.454 nan 8.290 nan 0.000 0.522 14 L N 1.793 122.878 121.223 -0.229 0.000 2.477 14 L HA 0.510 4.850 4.340 0.000 0.000 0.272 14 L C -1.687 174.959 176.870 -0.372 0.000 1.157 14 L CA -1.527 53.171 54.840 -0.236 0.000 0.889 14 L CB 0.296 42.258 42.059 -0.163 0.000 1.158 14 L HN -0.038 nan 8.230 nan 0.000 0.473 15 P HA 0.118 nan 4.420 nan 0.000 0.271 15 P C 0.020 176.953 177.300 -0.612 0.000 1.216 15 P CA 0.086 62.764 63.100 -0.704 0.000 0.771 15 P CB 0.747 31.785 31.700 -1.104 0.000 0.864 16 L N 1.584 122.534 121.223 -0.454 0.000 2.526 16 L HA 0.525 4.865 4.340 0.000 0.000 0.210 16 L C 0.846 177.777 176.870 0.102 0.000 1.048 16 L CA 0.314 55.099 54.840 -0.091 0.000 0.852 16 L CB 0.014 42.005 42.059 -0.114 0.000 1.128 16 L HN 0.363 nan 8.230 nan 0.000 0.482 17 A N -0.300 122.541 122.820 0.035 0.000 2.608 17 A HA 0.864 5.184 4.320 0.000 0.000 0.292 17 A C -1.643 176.133 177.584 0.320 0.000 1.066 17 A CA 0.136 52.364 52.037 0.320 0.000 0.676 17 A CB 1.562 20.777 19.000 0.357 0.000 1.277 17 A HN 0.105 nan 8.150 nan 0.000 0.413 18 A N -0.245 122.805 122.820 0.383 0.000 2.586 18 A HA 0.926 5.246 4.320 0.000 0.000 0.291 18 A C -0.704 177.002 177.584 0.203 0.000 1.062 18 A CA 0.253 52.472 52.037 0.304 0.000 0.666 18 A CB 0.835 20.073 19.000 0.397 0.000 1.281 18 A HN 2.319 nan 8.150 nan 0.000 0.421 19 S N -0.069 115.728 115.700 0.163 0.000 2.572 19 S HA 0.811 5.281 4.470 0.000 0.000 0.274 19 S C -1.119 173.528 174.600 0.077 0.000 1.150 19 S CA -0.456 57.806 58.200 0.105 0.000 0.944 19 S CB 0.580 63.843 63.200 0.105 0.000 1.071 19 S HN 0.797 nan 8.310 nan 0.000 0.479 20 M N 3.146 122.771 119.600 0.042 0.000 2.465 20 M HA 0.501 4.981 4.480 0.000 0.000 0.284 20 M C -1.711 174.591 176.300 0.002 0.000 1.212 20 M CA -0.636 54.678 55.300 0.023 0.000 0.910 20 M CB 2.686 35.306 32.600 0.032 0.000 1.725 20 M HN 0.596 nan 8.290 nan 0.000 0.477 21 Q N 1.042 120.835 119.800 -0.012 0.000 2.313 21 Q HA 0.316 4.656 4.340 0.000 0.000 0.260 21 Q C -0.660 175.324 176.000 -0.028 0.000 0.972 21 Q CA -0.448 55.344 55.803 -0.019 0.000 0.886 21 Q CB 3.141 31.864 28.738 -0.025 0.000 1.373 21 Q HN 0.734 nan 8.270 nan 0.000 0.416 22 E N 0.937 121.124 120.200 -0.021 0.000 2.083 22 E HA 0.024 4.374 4.350 0.000 0.000 0.193 22 E C -0.244 176.341 176.600 -0.025 0.000 0.950 22 E CA 0.350 56.736 56.400 -0.024 0.000 0.849 22 E CB 0.526 30.218 29.700 -0.013 0.000 0.827 22 E HN 0.537 nan 8.360 nan 0.000 0.465 30 L N 1.660 122.943 121.223 0.101 0.000 2.081 30 L HA -0.216 4.124 4.340 0.000 0.000 0.212 30 L C 2.512 179.467 176.870 0.142 0.000 1.080 30 L CA 2.115 57.022 54.840 0.112 0.000 0.754 30 L CB -0.490 41.608 42.059 0.064 0.000 0.893 30 L HN 0.497 nan 8.230 nan 0.000 0.433 31 Q N -0.119 119.743 119.800 0.104 0.000 2.062 31 Q HA -0.354 3.986 4.340 0.000 0.000 0.209 31 Q C 2.120 178.166 176.000 0.076 0.000 0.996 31 Q CA 2.746 58.596 55.803 0.079 0.000 0.859 31 Q CB -0.705 28.064 28.738 0.052 0.000 0.920 31 Q HN 0.803 nan 8.270 nan 0.000 0.415 32 Q N -0.801 119.042 119.800 0.072 0.000 1.993 32 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 32 Q C 2.003 177.968 176.000 -0.058 0.000 0.984 32 Q CA 1.740 57.521 55.803 -0.036 0.000 0.837 32 Q CB -0.268 28.384 28.738 -0.144 0.000 0.902 32 Q HN 0.559 nan 8.270 nan 0.000 0.423 33 Y N 0.593 120.945 120.300 0.086 0.000 2.421 33 Y HA -0.138 4.412 4.550 0.000 0.000 0.292 33 Y C 2.329 178.331 175.900 0.169 0.000 1.136 33 Y CA 1.200 59.404 58.100 0.172 0.000 1.255 33 Y CB -0.116 38.419 38.460 0.125 0.000 0.991 33 Y HN 0.293 nan 8.280 nan 0.000 0.552 34 Q N -0.110 119.828 119.800 0.231 0.000 2.230 34 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 34 Q C 2.410 178.463 176.000 0.089 0.000 0.963 34 Q CA 1.442 57.342 55.803 0.163 0.000 0.866 34 Q CB 0.014 28.834 28.738 0.138 0.000 0.931 34 Q HN 0.575 nan 8.270 nan 0.000 0.452 35 S N -0.270 115.461 115.700 0.051 0.000 2.357 35 S HA -0.157 4.313 4.470 0.000 0.000 0.221 35 S C 1.794 176.362 174.600 -0.053 0.000 1.031 35 S CA 0.776 58.978 58.200 0.002 0.000 0.982 35 S CB -0.310 62.882 63.200 -0.013 0.000 0.853 35 S HN 0.375 nan 8.310 nan 0.000 0.458 36 Q N 1.223 120.983 119.800 -0.067 0.000 2.135 36 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 36 Q C 2.589 178.388 176.000 -0.336 0.000 0.981 36 Q CA 1.526 57.229 55.803 -0.167 0.000 0.856 36 Q CB -0.581 28.091 28.738 -0.110 0.000 0.902 36 Q HN 0.803 nan 8.270 nan 0.000 0.425 37 A N 1.550 124.204 122.820 -0.276 0.000 1.898 37 A HA -0.172 4.148 4.320 0.000 0.000 0.216 37 A C 1.883 179.126 177.584 -0.569 0.000 1.181 37 A CA 1.289 53.022 52.037 -0.506 0.000 0.620 37 A CB -0.208 18.664 19.000 -0.212 0.000 0.819 37 A HN 0.176 nan 8.150 nan 0.000 0.442 38 K N -0.466 119.818 120.400 -0.194 0.000 2.288 38 K HA -0.073 4.247 4.320 0.000 0.000 0.201 38 K C 2.056 178.619 176.600 -0.063 0.000 1.048 38 K CA 0.916 57.198 56.287 -0.009 0.000 0.956 38 K CB -0.022 32.519 32.500 0.068 0.000 0.746 38 K HN 0.464 nan 8.250 nan 0.000 0.461 39 Q N 0.615 120.323 119.800 -0.153 0.000 2.049 39 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 39 Q C 2.215 178.112 176.000 -0.172 0.000 0.971 39 Q CA 0.850 56.572 55.803 -0.135 0.000 0.833 39 Q CB -0.377 28.271 28.738 -0.149 0.000 0.896 39 Q HN 0.207 nan 8.270 nan 0.000 0.434 40 L N 0.467 121.502 121.223 -0.313 0.000 1.955 40 L HA -0.126 4.214 4.340 0.000 0.000 0.213 40 L C 2.244 178.981 176.870 -0.221 0.000 1.072 40 L CA 1.684 56.316 54.840 -0.347 0.000 0.755 40 L CB -1.083 40.629 42.059 -0.579 0.000 0.888 40 L HN 0.112 nan 8.230 nan 0.000 0.432 41 F N -0.215 119.608 119.950 -0.211 0.000 2.085 41 F HA -0.368 4.159 4.527 0.000 0.000 0.299 41 F C 2.802 178.512 175.800 -0.150 0.000 1.096 41 F CA 1.544 59.428 58.000 -0.193 0.000 1.227 41 F CB -0.407 38.494 39.000 -0.165 0.000 0.983 41 F HN 0.180 nan 8.300 nan 0.000 0.482 42 R N 0.870 121.415 120.500 0.075 0.000 2.081 42 R HA -0.159 4.181 4.340 0.000 0.000 0.235 42 R C 2.120 178.411 176.300 -0.015 0.000 1.131 42 R CA 1.297 57.406 56.100 0.014 0.000 0.960 42 R CB -0.033 30.265 30.300 -0.003 0.000 0.856 42 R HN 0.048 nan 8.270 nan 0.000 0.436 43 K N 0.701 121.078 120.400 -0.038 0.000 2.062 43 K HA 0.009 4.329 4.320 0.000 0.000 0.205 43 K C 0.895 177.472 176.600 -0.038 0.000 1.051 43 K CA 0.436 56.698 56.287 -0.042 0.000 0.941 43 K CB -0.414 32.051 32.500 -0.058 0.000 0.719 43 K HN 0.236 nan 8.250 nan 0.000 0.440 44 L N 2.963 124.153 121.223 -0.055 0.000 2.559 44 L HA -0.155 4.185 4.340 0.000 0.000 0.282 44 L C 0.382 177.233 176.870 -0.032 0.000 1.232 44 L CA 0.294 55.099 54.840 -0.057 0.000 0.885 44 L CB -0.297 41.700 42.059 -0.103 0.000 1.131 44 L HN 0.379 nan 8.230 nan 0.000 0.498 45 N N -0.257 118.432 118.700 -0.017 0.000 3.277 45 N HA 0.109 4.849 4.740 0.000 0.000 0.278 45 N C 0.087 175.598 175.510 0.002 0.000 1.544 45 N CA -0.837 52.207 53.050 -0.011 0.000 0.869 45 N CB 0.302 38.784 38.487 -0.009 0.000 1.584 45 N HN 0.430 nan 8.380 nan 0.000 0.564 46 E N -0.536 119.665 120.200 0.002 0.000 2.331 46 E HA -0.247 4.103 4.350 0.000 0.000 0.199 46 E C 0.447 177.059 176.600 0.018 0.000 1.008 46 E CA 1.402 57.808 56.400 0.010 0.000 0.843 46 E CB -0.345 29.358 29.700 0.006 0.000 0.761 46 E HN 0.721 nan 8.360 nan 0.000 0.507 47 Q N 0.566 120.377 119.800 0.019 0.000 2.356 47 Q HA 0.131 4.471 4.340 0.000 0.000 0.205 47 Q C 0.140 176.162 176.000 0.038 0.000 0.901 47 Q CA -0.189 55.629 55.803 0.024 0.000 0.938 47 Q CB 0.742 29.490 28.738 0.018 0.000 1.081 47 Q HN 0.051 nan 8.270 nan 0.000 0.517 48 S N 2.191 117.919 115.700 0.048 0.000 2.579 48 S HA 0.181 4.651 4.470 0.000 0.000 0.275 48 S C -2.233 172.434 174.600 0.113 0.000 1.345 48 S CA -0.924 57.326 58.200 0.082 0.000 1.031 48 S CB 0.383 63.633 63.200 0.082 0.000 0.892 48 S HN 0.049 nan 8.310 nan 0.000 0.529 49 P HA 0.114 nan 4.420 nan 0.000 0.268 49 P C 0.804 178.216 177.300 0.187 0.000 1.204 49 P CA -0.131 63.042 63.100 0.122 0.000 0.768 49 P CB 0.332 32.089 31.700 0.095 0.000 0.842 50 T N 0.217 114.845 114.554 0.123 0.000 3.148 50 T HA 0.116 4.466 4.350 0.000 0.000 0.253 50 T C 0.563 175.343 174.700 0.133 0.000 1.134 50 T CA 0.189 62.380 62.100 0.151 0.000 1.051 50 T CB -0.133 68.787 68.868 0.085 0.000 0.959 50 T HN 0.258 nan 8.240 nan 0.000 0.525 51 R N -0.083 120.432 120.500 0.024 0.000 2.518 51 R HA 0.582 4.922 4.340 0.000 0.000 0.287 51 R C -1.690 174.491 176.300 -0.199 0.000 1.135 51 R CA -0.531 55.520 56.100 -0.083 0.000 0.967 51 R CB 1.141 31.352 30.300 -0.150 0.000 1.212 51 R HN 0.272 nan 8.270 nan 0.000 0.422 52 C N 0.921 119.986 119.300 -0.391 0.000 3.291 52 C HA 0.774 5.234 4.460 0.000 0.000 0.316 52 C C -0.906 174.016 174.990 -0.113 0.000 1.391 52 C CA -0.036 58.779 59.018 -0.338 0.000 1.394 52 C CB 2.667 30.092 27.740 -0.526 0.000 1.744 52 C HN 0.847 nan 8.230 nan 0.000 0.461 53 T N 3.669 118.223 114.554 -0.001 0.000 2.937 53 T HA 0.540 4.890 4.350 0.000 0.000 0.297 53 T C -1.068 173.619 174.700 -0.021 0.000 0.991 53 T CA -0.191 61.906 62.100 -0.005 0.000 0.990 53 T CB 0.886 69.838 68.868 0.141 0.000 0.991 53 T HN 0.593 nan 8.240 nan 0.000 0.440 54 L N 2.545 123.763 121.223 -0.009 0.000 2.331 54 L HA 0.607 4.947 4.340 0.000 0.000 0.275 54 L C 0.261 177.176 176.870 0.075 0.000 1.022 54 L CA -0.966 53.921 54.840 0.078 0.000 0.812 54 L CB 1.666 43.819 42.059 0.156 0.000 1.257 54 L HN 0.525 nan 8.230 nan 0.000 0.435 55 E N 1.680 121.929 120.200 0.082 0.000 2.145 55 E HA 0.511 4.861 4.350 0.000 0.000 0.270 55 E C -0.647 176.020 176.600 0.112 0.000 0.906 55 E CA -0.500 55.943 56.400 0.072 0.000 0.761 55 E CB 2.001 31.731 29.700 0.049 0.000 1.116 55 E HN 0.648 nan 8.360 nan 0.000 0.408 56 A N 3.546 126.445 122.820 0.131 0.000 3.218 56 A HA 0.597 4.917 4.320 0.000 0.000 0.321 56 A C 0.738 178.398 177.584 0.127 0.000 1.012 56 A CA 0.132 52.266 52.037 0.163 0.000 0.948 56 A CB -0.205 18.977 19.000 0.302 0.000 1.050 56 A HN 0.838 nan 8.150 nan 0.000 0.492 57 G N 1.038 109.887 108.800 0.082 0.000 2.565 57 G HA2 -0.049 3.911 3.960 0.000 0.000 0.295 57 G HA3 -0.049 3.911 3.960 0.000 0.000 0.295 57 G C 1.458 176.391 174.900 0.055 0.000 1.165 57 G CA 0.746 45.886 45.100 0.066 0.000 0.977 57 G HN 1.823 nan 8.290 nan 0.000 0.546 58 A N -0.587 122.267 122.820 0.057 0.000 2.216 58 A HA 0.417 4.737 4.320 0.000 0.000 0.214 58 A C 1.352 178.930 177.584 -0.010 0.000 1.160 58 A CA 2.193 54.245 52.037 0.025 0.000 0.725 58 A CB -0.314 18.700 19.000 0.022 0.000 0.784 58 A HN 0.570 nan 8.150 nan 0.000 0.472 59 M N -1.429 118.172 119.600 0.001 0.000 2.777 59 M HA 0.507 4.987 4.480 0.000 0.000 0.307 59 M C -0.918 175.329 176.300 -0.089 0.000 1.228 59 M CA -0.057 55.181 55.300 -0.103 0.000 0.871 59 M CB 1.317 33.800 32.600 -0.194 0.000 1.721 59 M HN -0.063 nan 8.290 nan 0.000 0.487 60 T N 1.205 115.642 114.554 -0.196 0.000 3.237 60 T HA 0.551 4.902 4.350 0.000 0.000 0.319 60 T C -1.084 173.424 174.700 -0.320 0.000 1.037 60 T CA -0.432 61.563 62.100 -0.175 0.000 1.048 60 T CB 0.796 69.619 68.868 -0.076 0.000 1.081 60 T HN 0.273 nan 8.240 nan 0.000 0.455 61 F N 2.974 122.815 119.950 -0.182 0.000 2.384 61 F HA 0.465 4.992 4.527 0.000 0.000 0.338 61 F C 1.141 176.711 175.800 -0.383 0.000 1.103 61 F CA -0.376 57.536 58.000 -0.146 0.000 1.157 61 F CB 0.910 39.898 39.000 -0.019 0.000 1.167 61 F HN 0.443 nan 8.300 nan 0.000 0.529 62 H N 3.064 122.239 119.070 0.176 0.000 2.782 62 H HA 0.301 4.857 4.556 0.000 0.000 0.347 62 H C -1.320 174.053 175.328 0.075 0.000 1.038 62 H CA -0.654 55.346 56.048 -0.080 0.000 1.255 62 H CB 1.929 31.430 29.762 -0.434 0.000 1.623 62 H HN 0.683 nan 8.280 nan 0.000 0.525 63 Y N 1.705 122.132 120.300 0.210 0.000 2.625 63 Y HA 0.652 5.202 4.550 0.000 0.000 0.338 63 Y C -1.593 174.521 175.900 0.356 0.000 1.123 63 Y CA -1.540 56.709 58.100 0.249 0.000 1.046 63 Y CB 1.123 39.696 38.460 0.188 0.000 1.299 63 Y HN 0.446 nan 8.280 nan 0.000 0.464 64 I N -0.125 120.830 120.570 0.643 0.000 2.827 64 I HA 0.715 4.885 4.170 0.000 0.000 0.298 64 I C -1.897 174.484 176.117 0.440 0.000 1.235 64 I CA -1.418 60.160 61.300 0.464 0.000 1.021 64 I CB 2.384 40.564 38.000 0.300 0.000 1.259 64 I HN 0.636 nan 8.210 nan 0.000 0.427 65 I N 4.047 124.798 120.570 0.301 0.000 2.389 65 I HA 0.563 4.733 4.170 0.000 0.000 0.288 65 I C -0.711 175.450 176.117 0.072 0.000 0.999 65 I CA -0.381 61.031 61.300 0.186 0.000 1.129 65 I CB 1.550 39.646 38.000 0.159 0.000 1.288 65 I HN 0.549 nan 8.210 nan 0.000 0.444 66 E N 5.607 125.820 120.200 0.022 0.000 2.278 66 E HA 0.227 4.577 4.350 0.000 0.000 0.272 66 E C -0.904 175.701 176.600 0.008 0.000 0.890 66 E CA -0.802 55.548 56.400 -0.084 0.000 0.770 66 E CB 2.036 31.391 29.700 -0.576 0.000 1.212 66 E HN 0.436 nan 8.360 nan 0.000 0.415 67 Q N 0.878 120.700 119.800 0.037 0.000 2.451 67 Q HA -0.238 4.102 4.340 0.000 0.000 0.305 67 Q C 0.652 176.666 176.000 0.024 0.000 1.345 67 Q CA 1.337 57.170 55.803 0.050 0.000 0.854 67 Q CB -1.740 27.053 28.738 0.092 0.000 1.162 67 Q HN 1.116 nan 8.270 nan 0.000 0.440 68 G N -2.142 106.662 108.800 0.005 0.000 2.187 68 G HA2 -0.286 3.674 3.960 0.000 0.000 0.261 68 G HA3 -0.286 3.674 3.960 0.000 0.000 0.261 68 G C 0.008 174.866 174.900 -0.071 0.000 1.000 68 G CA 0.222 45.307 45.100 -0.025 0.000 0.718 68 G HN 0.695 nan 8.290 nan 0.000 0.519 69 V N 0.170 120.039 119.914 -0.074 0.000 2.444 69 V HA 0.534 4.654 4.120 0.000 0.000 0.294 69 V C 0.563 176.505 176.094 -0.253 0.000 1.022 69 V CA -0.683 61.482 62.300 -0.224 0.000 0.850 69 V CB 1.644 33.326 31.823 -0.234 0.000 0.992 69 V HN 0.530 nan 8.190 nan 0.000 0.426 70 C N 6.706 125.804 119.300 -0.337 0.000 2.330 70 C HA 0.661 5.121 4.460 0.000 0.000 0.344 70 C C -0.614 174.228 174.990 -0.246 0.000 1.273 70 C CA -0.492 58.442 59.018 -0.141 0.000 1.879 70 C CB -0.420 27.296 27.740 -0.040 0.000 2.376 70 C HN 0.766 nan 8.230 nan 0.000 0.534 71 Y N 6.277 126.627 120.300 0.082 0.000 2.478 71 Y HA 0.571 5.121 4.550 0.000 0.000 0.329 71 Y C 0.068 176.096 175.900 0.213 0.000 0.967 71 Y CA -0.508 57.644 58.100 0.087 0.000 1.255 71 Y CB 0.717 39.195 38.460 0.031 0.000 1.103 71 Y HN 0.654 nan 8.280 nan 0.000 0.497 72 L N 3.570 125.003 121.223 0.350 0.000 2.334 72 L HA 0.915 5.255 4.340 0.000 0.000 0.270 72 L C -1.141 175.911 176.870 0.304 0.000 1.018 72 L CA -0.864 54.181 54.840 0.342 0.000 0.811 72 L CB 1.889 44.077 42.059 0.216 0.000 1.271 72 L HN 0.396 nan 8.230 nan 0.000 0.443 73 V N 4.363 124.466 119.914 0.314 0.000 2.969 73 V HA 0.555 4.675 4.120 0.000 0.000 0.304 73 V C -1.653 174.554 176.094 0.187 0.000 1.192 73 V CA -0.565 61.889 62.300 0.257 0.000 0.962 73 V CB 2.151 34.137 31.823 0.271 0.000 1.045 73 V HN 0.852 nan 8.190 nan 0.000 0.428 74 L N 6.910 128.146 121.223 0.021 0.000 2.333 74 L HA 1.082 5.422 4.340 0.000 0.000 0.269 74 L C -0.517 176.201 176.870 -0.252 0.000 1.010 74 L CA 0.182 54.854 54.840 -0.280 0.000 0.818 74 L CB 1.700 43.506 42.059 -0.422 0.000 1.306 74 L HN 1.186 nan 8.230 nan 0.000 0.430 75 C N -0.050 119.069 119.300 -0.302 0.000 3.176 75 C HA 0.391 4.851 4.460 0.000 0.000 0.343 75 C C -0.797 174.082 174.990 -0.186 0.000 1.332 75 C CA -1.262 57.602 59.018 -0.258 0.000 1.200 75 C CB 0.738 28.320 27.740 -0.263 0.000 1.440 75 C HN 0.902 nan 8.230 nan 0.000 0.458 76 E N 0.711 120.828 120.200 -0.138 0.000 2.376 76 E HA 0.356 4.706 4.350 0.000 0.000 0.266 76 E C 1.308 177.926 176.600 0.030 0.000 1.009 76 E CA 0.505 56.863 56.400 -0.070 0.000 0.902 76 E CB 1.135 30.807 29.700 -0.048 0.000 0.972 76 E HN 0.881 nan 8.360 nan 0.000 0.439 77 A N 3.987 126.818 122.820 0.019 0.000 2.009 77 A HA -0.322 3.998 4.320 0.000 0.000 0.222 77 A C 2.186 179.826 177.584 0.093 0.000 1.175 77 A CA 2.263 54.338 52.037 0.063 0.000 0.651 77 A CB -0.612 18.411 19.000 0.039 0.000 0.815 77 A HN 0.748 nan 8.150 nan 0.000 0.459 78 A N -1.179 121.687 122.820 0.078 0.000 1.933 78 A HA 0.065 4.385 4.320 0.000 0.000 0.218 78 A C 0.968 178.611 177.584 0.099 0.000 1.175 78 A CA 0.615 52.695 52.037 0.072 0.000 0.628 78 A CB -0.606 18.428 19.000 0.057 0.000 0.814 78 A HN 0.601 nan 8.150 nan 0.000 0.444 79 F N 1.376 121.315 119.950 -0.017 0.000 2.604 79 F HA 0.209 4.736 4.527 0.000 0.000 0.393 79 F C -2.147 173.636 175.800 -0.027 0.000 1.043 79 F CA -2.219 55.762 58.000 -0.031 0.000 1.227 79 F CB 0.079 39.046 39.000 -0.056 0.000 1.016 79 F HN 0.005 nan 8.300 nan 0.000 0.556 80 P HA -0.105 nan 4.420 nan 0.000 0.253 80 P C 0.482 177.510 177.300 -0.453 0.000 1.170 80 P CA 0.407 63.210 63.100 -0.495 0.000 0.806 80 P CB 0.385 31.765 31.700 -0.532 0.000 0.775 81 K N 6.158 126.433 120.400 -0.208 0.000 2.074 81 K HA -0.248 4.072 4.320 0.000 0.000 0.209 81 K C 1.498 178.032 176.600 -0.110 0.000 1.048 81 K CA 1.825 57.985 56.287 -0.212 0.000 0.926 81 K CB -0.014 32.543 32.500 0.095 0.000 0.713 81 K HN 0.351 nan 8.250 nan 0.000 0.444 82 K N 0.548 120.924 120.400 -0.039 0.000 2.074 82 K HA -0.177 4.143 4.320 0.000 0.000 0.209 82 K C 2.169 178.791 176.600 0.037 0.000 1.048 82 K CA 1.734 58.043 56.287 0.037 0.000 0.926 82 K CB -0.455 32.041 32.500 -0.007 0.000 0.713 82 K HN 0.226 nan 8.250 nan 0.000 0.444 83 L N 0.790 121.958 121.223 -0.092 0.000 2.179 83 L HA 0.016 4.356 4.340 0.000 0.000 0.208 83 L C 2.855 179.761 176.870 0.060 0.000 1.096 83 L CA 0.696 55.546 54.840 0.018 0.000 0.779 83 L CB -0.579 41.407 42.059 -0.121 0.000 0.922 83 L HN 0.278 nan 8.230 nan 0.000 0.443 84 A N 0.423 123.198 122.820 -0.075 0.000 1.908 84 A HA -0.206 4.114 4.320 0.000 0.000 0.218 84 A C 2.062 179.565 177.584 -0.136 0.000 1.181 84 A CA 1.601 53.585 52.037 -0.089 0.000 0.627 84 A CB -0.811 17.872 19.000 -0.529 0.000 0.818 84 A HN 0.321 nan 8.150 nan 0.000 0.445 85 F N -0.113 119.830 119.950 -0.011 0.000 2.206 85 F HA -0.012 4.515 4.527 0.000 0.000 0.298 85 F C 2.765 178.581 175.800 0.026 0.000 1.090 85 F CA 0.782 58.794 58.000 0.021 0.000 1.323 85 F CB -0.186 38.819 39.000 0.008 0.000 1.028 85 F HN 0.265 nan 8.300 nan 0.000 0.492 86 A N -0.565 122.385 122.820 0.216 0.000 1.933 86 A HA -0.262 4.058 4.320 0.000 0.000 0.218 86 A C 1.985 179.619 177.584 0.083 0.000 1.175 86 A CA 1.520 53.676 52.037 0.198 0.000 0.628 86 A CB -1.313 17.867 19.000 0.300 0.000 0.814 86 A HN 0.515 nan 8.150 nan 0.000 0.444 87 Y N 0.605 120.707 120.300 -0.329 0.000 2.181 87 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 87 Y C 1.876 177.651 175.900 -0.209 0.000 1.146 87 Y CA 1.621 59.309 58.100 -0.687 0.000 1.164 87 Y CB -0.429 37.560 38.460 -0.786 0.000 0.982 87 Y HN 0.208 nan 8.280 nan 0.000 0.515 88 L N -0.131 120.961 121.223 -0.217 0.000 2.083 88 L HA -0.173 4.167 4.340 0.000 0.000 0.209 88 L C 2.524 179.310 176.870 -0.140 0.000 1.083 88 L CA 1.419 56.142 54.840 -0.196 0.000 0.752 88 L CB -0.552 41.519 42.059 0.021 0.000 0.899 88 L HN 0.179 nan 8.230 nan 0.000 0.433 89 E N 0.346 120.537 120.200 -0.014 0.000 2.110 89 E HA -0.217 4.133 4.350 0.000 0.000 0.193 89 E C 1.733 178.347 176.600 0.023 0.000 0.988 89 E CA 1.373 57.791 56.400 0.030 0.000 0.804 89 E CB -0.197 29.554 29.700 0.086 0.000 0.745 89 E HN 0.502 nan 8.360 nan 0.000 0.458 90 D N 0.377 120.811 120.400 0.058 0.000 2.117 90 D HA -0.109 4.531 4.640 0.000 0.000 0.197 90 D C 2.120 178.572 176.300 0.255 0.000 0.987 90 D CA 0.680 54.778 54.000 0.163 0.000 0.829 90 D CB -0.173 40.762 40.800 0.224 0.000 0.961 90 D HN 0.104 nan 8.370 nan 0.000 0.460 91 L N -0.198 121.121 121.223 0.160 0.000 2.017 91 L HA -0.181 4.159 4.340 0.000 0.000 0.208 91 L C 2.428 179.475 176.870 0.295 0.000 1.073 91 L CA 1.357 56.427 54.840 0.383 0.000 0.745 91 L CB -0.650 41.536 42.059 0.213 0.000 0.894 91 L HN 0.301 nan 8.230 nan 0.000 0.432 92 H N 0.432 119.314 119.070 -0.313 0.000 2.251 92 H HA -0.247 4.309 4.556 0.000 0.000 0.294 92 H C 2.465 177.752 175.328 -0.067 0.000 1.078 92 H CA 2.172 57.890 56.048 -0.549 0.000 1.246 92 H CB 0.090 29.405 29.762 -0.745 0.000 1.358 92 H HN 0.399 nan 8.280 nan 0.000 0.488 93 S N 0.080 115.575 115.700 -0.341 0.000 2.380 93 S HA -0.267 4.203 4.470 0.000 0.000 0.229 93 S C 2.086 176.605 174.600 -0.135 0.000 1.043 93 S CA 1.801 59.802 58.200 -0.331 0.000 1.038 93 S CB -0.488 62.598 63.200 -0.191 0.000 0.872 93 S HN 0.581 nan 8.310 nan 0.000 0.456 94 E N 0.898 121.088 120.200 -0.016 0.000 2.047 94 E HA -0.051 4.299 4.350 0.000 0.000 0.191 94 E C 1.703 178.287 176.600 -0.028 0.000 0.987 94 E CA 1.121 57.462 56.400 -0.099 0.000 0.799 94 E CB -0.649 28.817 29.700 -0.390 0.000 0.752 94 E HN 0.523 nan 8.360 nan 0.000 0.449 95 F N 1.214 121.141 119.950 -0.038 0.000 2.102 95 F HA -0.135 4.392 4.527 0.000 0.000 0.298 95 F C 2.002 177.687 175.800 -0.192 0.000 1.105 95 F CA 2.180 60.006 58.000 -0.290 0.000 1.239 95 F CB -0.568 38.229 39.000 -0.339 0.000 0.991 95 F HN 0.144 nan 8.300 nan 0.000 0.474 96 D N -0.097 120.325 120.400 0.037 0.000 2.144 96 D HA -0.250 4.390 4.640 0.000 0.000 0.199 96 D C 2.145 178.335 176.300 -0.183 0.000 0.984 96 D CA 1.624 55.605 54.000 -0.033 0.000 0.834 96 D CB -0.343 40.527 40.800 0.116 0.000 0.955 96 D HN 0.565 nan 8.370 nan 0.000 0.465 97 E N -0.960 119.124 120.200 -0.194 0.000 2.072 97 E HA -0.210 4.140 4.350 0.000 0.000 0.191 97 E C 1.930 178.361 176.600 -0.283 0.000 0.985 97 E CA 0.892 57.173 56.400 -0.199 0.000 0.801 97 E CB 0.100 29.698 29.700 -0.170 0.000 0.750 97 E HN 0.261 nan 8.360 nan 0.000 0.452 98 Q N -0.523 119.018 119.800 -0.430 0.000 2.062 98 Q HA -0.057 4.283 4.340 0.000 0.000 0.196 98 Q C 1.442 176.914 176.000 -0.881 0.000 0.967 98 Q CA 1.243 56.645 55.803 -0.668 0.000 0.832 98 Q CB 0.144 28.386 28.738 -0.827 0.000 0.899 98 Q HN 0.555 nan 8.270 nan 0.000 0.442 99 H N -1.937 116.755 119.070 -0.630 0.000 3.233 99 H HA 0.278 4.834 4.556 0.000 0.000 0.263 99 H C 1.624 176.593 175.328 -0.600 0.000 1.168 99 H CA 0.498 56.136 56.048 -0.683 0.000 1.159 99 H CB 0.289 29.293 29.762 -1.264 0.000 1.593 99 H HN 0.257 nan 8.280 nan 0.000 0.580 100 G N 2.021 110.579 108.800 -0.404 0.000 2.550 100 G HA2 -0.276 3.684 3.960 0.000 0.000 0.222 100 G HA3 -0.276 3.684 3.960 0.000 0.000 0.222 100 G C 1.659 176.500 174.900 -0.098 0.000 1.113 100 G CA 0.699 45.685 45.100 -0.191 0.000 0.748 100 G HN 0.180 nan 8.290 nan 0.000 0.585 101 K N -0.053 120.294 120.400 -0.088 0.000 2.379 101 K HA 0.147 4.467 4.320 0.000 0.000 0.194 101 K C 1.917 178.517 176.600 0.001 0.000 1.031 101 K CA 0.338 56.605 56.287 -0.034 0.000 1.037 101 K CB 0.399 32.881 32.500 -0.031 0.000 0.824 101 K HN 0.395 nan 8.250 nan 0.000 0.516 102 K N 1.051 121.463 120.400 0.020 0.000 2.352 102 K HA 0.055 4.375 4.320 0.000 0.000 0.194 102 K C 1.672 178.365 176.600 0.155 0.000 1.038 102 K CA 0.151 56.501 56.287 0.106 0.000 1.023 102 K CB 0.417 33.039 32.500 0.203 0.000 0.840 102 K HN -0.237 nan 8.250 nan 0.000 0.519 103 V N 3.022 122.991 119.914 0.091 0.000 2.278 103 V HA -0.218 3.902 4.120 0.000 0.000 0.251 103 V C -0.938 175.211 176.094 0.092 0.000 1.062 103 V CA 2.222 64.590 62.300 0.113 0.000 1.038 103 V CB -1.181 30.655 31.823 0.022 0.000 0.646 103 V HN 0.405 nan 8.190 nan 0.000 0.447 104 P HA -0.072 nan 4.420 nan 0.000 0.239 104 P C 1.279 178.594 177.300 0.025 0.000 1.184 104 P CA 1.772 64.887 63.100 0.025 0.000 0.760 104 P CB -0.130 31.578 31.700 0.013 0.000 0.884 105 T N -3.240 111.339 114.554 0.042 0.000 3.042 105 T HA 0.092 4.442 4.350 0.000 0.000 0.245 105 T C 1.175 175.884 174.700 0.016 0.000 1.029 105 T CA 0.280 62.396 62.100 0.026 0.000 1.120 105 T CB -1.175 67.709 68.868 0.028 0.000 0.917 105 T HN -0.022 nan 8.240 nan 0.000 0.467 106 V N 1.872 121.805 119.914 0.031 0.000 3.672 106 V HA 0.472 4.592 4.120 0.000 0.000 0.301 106 V C 0.996 177.075 176.094 -0.024 0.000 1.123 106 V CA 0.382 62.673 62.300 -0.015 0.000 1.210 106 V CB 0.668 32.468 31.823 -0.039 0.000 1.089 106 V HN 0.665 nan 8.190 nan 0.000 0.491 107 S N -0.772 114.900 115.700 -0.048 0.000 2.560 107 S HA 0.312 4.782 4.470 0.000 0.000 0.281 107 S C 0.494 175.062 174.600 -0.053 0.000 1.075 107 S CA -0.580 57.594 58.200 -0.044 0.000 1.295 107 S CB -0.035 63.145 63.200 -0.034 0.000 1.156 107 S HN 0.802 nan 8.310 nan 0.000 0.627 108 R N 2.292 122.751 120.500 -0.067 0.000 2.410 108 R HA 0.535 4.875 4.340 0.000 0.000 0.288 108 R C -2.960 173.300 176.300 -0.066 0.000 1.051 108 R CA -1.860 54.205 56.100 -0.058 0.000 1.021 108 R CB -0.054 30.209 30.300 -0.063 0.000 1.032 108 R HN 0.167 nan 8.270 nan 0.000 0.481 109 P HA -0.027 nan 4.420 nan 0.000 0.272 109 P C -0.944 176.369 177.300 0.020 0.000 1.223 109 P CA -0.076 62.986 63.100 -0.063 0.000 0.784 109 P CB 0.215 31.936 31.700 0.035 0.000 0.923 110 Y N -0.507 119.783 120.300 -0.017 0.000 3.152 110 Y HA -0.254 4.296 4.550 0.000 0.000 0.212 110 Y C 1.507 177.373 175.900 -0.056 0.000 1.198 110 Y CA 0.642 58.746 58.100 0.007 0.000 1.220 110 Y CB -2.767 35.705 38.460 0.020 0.000 1.326 110 Y HN 0.267 nan 8.280 nan 0.000 0.562 111 S N -1.091 114.542 115.700 -0.112 0.000 2.537 111 S HA -0.058 4.412 4.470 0.000 0.000 0.240 111 S C 0.589 174.776 174.600 -0.689 0.000 0.981 111 S CA 0.893 58.836 58.200 -0.427 0.000 0.948 111 S CB -0.246 62.559 63.200 -0.658 0.000 0.759 111 S HN 0.483 nan 8.310 nan 0.000 0.531 112 F N 0.799 120.772 119.950 0.039 0.000 2.818 112 F HA 0.336 4.863 4.527 0.000 0.000 0.369 112 F C 1.402 177.318 175.800 0.194 0.000 1.327 112 F CA -0.735 57.285 58.000 0.033 0.000 1.211 112 F CB -0.014 38.994 39.000 0.013 0.000 1.036 112 F HN 0.046 nan 8.300 nan 0.000 0.510 113 I N -1.643 119.088 120.570 0.268 0.000 2.264 113 I HA -0.217 3.953 4.170 0.000 0.000 0.248 113 I C 1.548 177.826 176.117 0.267 0.000 1.111 113 I CA 1.708 63.167 61.300 0.266 0.000 1.382 113 I CB -1.075 37.009 38.000 0.141 0.000 1.060 113 I HN 0.338 nan 8.210 nan 0.000 0.418 114 E N 0.580 120.927 120.200 0.246 0.000 2.331 114 E HA -0.219 4.131 4.350 0.000 0.000 0.199 114 E C 1.758 178.557 176.600 0.332 0.000 1.008 114 E CA 0.984 57.528 56.400 0.240 0.000 0.843 114 E CB -0.412 29.412 29.700 0.205 0.000 0.761 114 E HN 0.559 nan 8.360 nan 0.000 0.507 115 F N 1.661 121.792 119.950 0.300 0.000 2.722 115 F HA -0.102 4.425 4.527 0.000 0.000 0.298 115 F C 1.456 177.446 175.800 0.316 0.000 1.175 115 F CA 0.761 58.983 58.000 0.369 0.000 1.462 115 F CB -0.023 39.269 39.000 0.487 0.000 1.111 115 F HN -0.093 nan 8.300 nan 0.000 0.592 116 D N -0.306 120.244 120.400 0.251 0.000 2.116 116 D HA -0.198 4.442 4.640 0.000 0.000 0.193 116 D C 2.130 178.462 176.300 0.053 0.000 0.998 116 D CA 2.069 56.156 54.000 0.146 0.000 0.836 116 D CB -0.096 40.782 40.800 0.130 0.000 0.951 116 D HN 0.252 nan 8.370 nan 0.000 0.449 117 T N -0.470 114.118 114.554 0.056 0.000 2.622 117 T HA -0.181 4.169 4.350 0.000 0.000 0.266 117 T C 1.651 176.348 174.700 -0.006 0.000 1.047 117 T CA 1.287 63.409 62.100 0.036 0.000 1.159 117 T CB -0.776 68.135 68.868 0.072 0.000 0.863 117 T HN 0.206 nan 8.240 nan 0.000 0.422 118 F N 1.707 121.527 119.950 -0.215 0.000 2.091 118 F HA -0.144 4.383 4.527 0.000 0.000 0.299 118 F C 2.033 177.699 175.800 -0.222 0.000 1.103 118 F CA 0.956 58.793 58.000 -0.272 0.000 1.228 118 F CB -0.630 38.055 39.000 -0.525 0.000 0.984 118 F HN 0.116 nan 8.300 nan 0.000 0.477 119 I N 0.124 120.533 120.570 -0.267 0.000 2.113 119 I HA -0.413 3.757 4.170 0.000 0.000 0.242 119 I C 2.409 178.490 176.117 -0.060 0.000 1.064 119 I CA 2.035 63.265 61.300 -0.116 0.000 1.320 119 I CB -0.741 37.290 38.000 0.052 0.000 1.028 119 I HN 0.267 nan 8.210 nan 0.000 0.406 120 Q N 0.595 120.367 119.800 -0.047 0.000 2.224 120 Q HA -0.206 4.134 4.340 0.000 0.000 0.203 120 Q C 2.039 178.002 176.000 -0.062 0.000 0.970 120 Q CA 1.345 57.130 55.803 -0.029 0.000 0.865 120 Q CB -0.120 28.611 28.738 -0.012 0.000 0.922 120 Q HN 0.584 nan 8.270 nan 0.000 0.445 121 K N -0.476 119.853 120.400 -0.118 0.000 2.418 121 K HA 0.066 4.386 4.320 0.000 0.000 0.195 121 K C 1.261 177.768 176.600 -0.153 0.000 1.035 121 K CA 1.177 57.394 56.287 -0.116 0.000 1.003 121 K CB 0.314 32.754 32.500 -0.100 0.000 0.793 121 K HN -0.108 nan 8.250 nan 0.000 0.494 122 T N 0.778 115.205 114.554 -0.211 0.000 3.033 122 T HA 0.021 4.371 4.350 0.000 0.000 0.248 122 T C 1.548 176.356 174.700 0.180 0.000 1.040 122 T CA 0.457 62.502 62.100 -0.090 0.000 1.133 122 T CB 0.122 68.814 68.868 -0.294 0.000 0.895 122 T HN 0.285 nan 8.240 nan 0.000 0.465 123 K N 1.696 122.161 120.400 0.107 0.000 2.063 123 K HA -0.083 4.237 4.320 0.000 0.000 0.208 123 K C 2.044 178.622 176.600 -0.038 0.000 1.048 123 K CA 1.270 57.534 56.287 -0.038 0.000 0.928 123 K CB 0.017 32.485 32.500 -0.053 0.000 0.713 123 K HN 0.141 nan 8.250 nan 0.000 0.442 124 K N 0.472 120.861 120.400 -0.018 0.000 2.211 124 K HA -0.058 4.262 4.320 0.000 0.000 0.203 124 K C 1.768 178.360 176.600 -0.015 0.000 1.050 124 K CA 0.847 57.118 56.287 -0.027 0.000 0.945 124 K CB -0.008 32.472 32.500 -0.033 0.000 0.732 124 K HN 0.250 nan 8.250 nan 0.000 0.451 125 L N -0.140 121.087 121.223 0.007 0.000 2.622 125 L HA -0.080 4.260 4.340 0.000 0.000 0.233 125 L C 1.019 177.746 176.870 -0.239 0.000 1.156 125 L CA 0.748 55.531 54.840 -0.095 0.000 0.866 125 L CB -0.209 41.785 42.059 -0.108 0.000 0.980 125 L HN 0.169 nan 8.230 nan 0.000 0.448 126 Y N -1.602 118.671 120.300 -0.046 0.000 2.512 126 Y HA 0.211 4.761 4.550 0.000 0.000 0.268 126 Y C 1.178 177.104 175.900 0.043 0.000 1.102 126 Y CA -0.452 57.648 58.100 -0.000 0.000 1.261 126 Y CB 0.675 39.105 38.460 -0.050 0.000 1.250 126 Y HN -0.034 nan 8.280 nan 0.000 0.506 127 I N 1.012 121.625 120.570 0.071 0.000 3.764 127 I HA 0.177 4.347 4.170 0.000 0.000 0.336 127 I C -0.738 175.386 176.117 0.012 0.000 1.465 127 I CA -0.153 61.151 61.300 0.007 0.000 1.221 127 I CB -0.254 37.660 38.000 -0.143 0.000 1.348 127 I HN 0.001 nan 8.210 nan 0.000 0.432 128 D N -0.416 120.002 120.400 0.030 0.000 2.312 128 D HA 0.090 4.730 4.640 0.000 0.000 0.229 128 D C 1.117 177.414 176.300 -0.004 0.000 1.337 128 D CA 0.108 54.109 54.000 0.001 0.000 0.964 128 D CB 1.137 41.924 40.800 -0.021 0.000 1.456 128 D HN 0.104 nan 8.370 nan 0.000 0.547 129 S N 2.498 118.203 115.700 0.007 0.000 2.441 129 S HA -0.221 4.249 4.470 0.000 0.000 0.242 129 S C 1.079 175.665 174.600 -0.024 0.000 1.018 129 S CA 0.675 58.870 58.200 -0.007 0.000 0.988 129 S CB -0.343 62.856 63.200 -0.002 0.000 0.778 129 S HN 0.626 nan 8.310 nan 0.000 0.498 149 M N 2.483 122.063 119.600 -0.033 0.000 2.534 149 M HA 0.760 5.241 4.480 0.000 0.000 0.280 149 M C -2.231 174.084 176.300 0.024 0.000 1.217 149 M CA -0.646 54.651 55.300 -0.004 0.000 0.893 149 M CB 2.202 34.797 32.600 -0.008 0.000 1.730 149 M HN 0.330 nan 8.290 nan 0.000 0.483 150 V N 2.512 122.443 119.914 0.030 0.000 2.604 150 V HA 1.009 5.129 4.120 0.000 0.000 0.305 150 V C -0.581 175.533 176.094 0.033 0.000 1.043 150 V CA -0.435 61.888 62.300 0.039 0.000 0.888 150 V CB 1.427 33.277 31.823 0.046 0.000 0.995 150 V HN 0.947 nan 8.190 nan 0.000 0.429 151 A N 3.324 126.165 122.820 0.036 0.000 2.594 151 A HA 0.512 4.832 4.320 0.000 0.000 0.296 151 A C -0.758 176.852 177.584 0.043 0.000 1.061 151 A CA -0.722 51.337 52.037 0.037 0.000 0.689 151 A CB 1.199 20.221 19.000 0.037 0.000 1.280 151 A HN 0.801 nan 8.150 nan 0.000 0.406 152 N N 1.534 120.257 118.700 0.038 0.000 2.416 152 N HA 0.062 4.802 4.740 0.000 0.000 0.265 152 N C 1.073 176.609 175.510 0.043 0.000 1.195 152 N CA -0.422 52.654 53.050 0.043 0.000 0.943 152 N CB 0.296 38.803 38.487 0.033 0.000 1.115 152 N HN 0.686 nan 8.380 nan 0.000 0.481 153 I N 4.275 124.883 120.570 0.064 0.000 2.229 153 I HA -0.308 3.862 4.170 0.000 0.000 0.250 153 I C 1.751 177.871 176.117 0.005 0.000 1.096 153 I CA 1.672 62.996 61.300 0.040 0.000 1.358 153 I CB -0.288 37.764 38.000 0.086 0.000 1.047 153 I HN 0.635 nan 8.210 nan 0.000 0.422 154 E N 0.425 120.635 120.200 0.017 0.000 2.219 154 E HA -0.298 4.052 4.350 0.000 0.000 0.198 154 E C 1.942 178.538 176.600 -0.006 0.000 0.998 154 E CA 1.507 57.907 56.400 -0.001 0.000 0.818 154 E CB -0.404 29.300 29.700 0.007 0.000 0.741 154 E HN 0.780 nan 8.360 nan 0.000 0.477 155 E N 0.830 121.031 120.200 0.002 0.000 2.005 155 E HA -0.127 4.223 4.350 0.000 0.000 0.191 155 E C 2.197 178.793 176.600 -0.006 0.000 0.987 155 E CA 1.202 57.603 56.400 0.001 0.000 0.814 155 E CB 0.069 29.775 29.700 0.010 0.000 0.772 155 E HN 0.000 nan 8.360 nan 0.000 0.453 156 V N 2.088 122.000 119.914 -0.004 0.000 2.363 156 V HA -0.264 3.856 4.120 0.000 0.000 0.254 156 V C 1.930 178.005 176.094 -0.032 0.000 1.074 156 V CA 1.401 63.695 62.300 -0.011 0.000 1.069 156 V CB -0.793 31.026 31.823 -0.006 0.000 0.659 156 V HN 0.224 nan 8.190 nan 0.000 0.455 157 L N 0.000 121.196 121.223 -0.045 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 157 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502