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 1jkc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAFV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.592 176.600 -0.014 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 1 K CB 0.000 32.392 32.500 -0.179 0.000 1.064 2 V N 4.907 124.799 119.914 -0.036 0.000 2.328 2 V HA 0.413 4.536 4.120 0.005 0.000 0.278 2 V C -0.268 175.835 176.094 0.016 0.000 1.021 2 V CA -0.592 61.743 62.300 0.058 0.000 0.838 2 V CB 0.304 32.158 31.823 0.052 0.000 0.999 2 V HN 0.560 nan 8.190 nan 0.000 0.447 3 F N 2.752 122.702 119.950 -0.001 0.000 2.459 3 F HA 0.266 4.795 4.527 0.005 0.000 0.346 3 F C 1.177 176.931 175.800 -0.076 0.000 1.128 3 F CA 0.112 58.071 58.000 -0.068 0.000 1.268 3 F CB 0.561 39.467 39.000 -0.156 0.000 1.161 3 F HN 0.418 nan 8.300 nan 0.000 0.583 4 E N 2.051 122.286 120.200 0.058 0.000 2.319 4 E HA 0.122 4.475 4.350 0.005 0.000 0.268 4 E C 1.150 177.701 176.600 -0.082 0.000 1.050 4 E CA -0.350 56.057 56.400 0.011 0.000 0.878 4 E CB 0.989 30.685 29.700 -0.007 0.000 1.066 4 E HN 0.583 nan 8.360 nan 0.000 0.406 5 R N 1.745 122.171 120.500 -0.123 0.000 2.122 5 R HA -0.209 4.134 4.340 0.005 0.000 0.236 5 R C 1.825 178.025 176.300 -0.166 0.000 1.129 5 R CA 2.478 58.428 56.100 -0.250 0.000 0.925 5 R CB -0.447 29.834 30.300 -0.032 0.000 0.850 5 R HN 0.582 nan 8.270 nan 0.000 0.431 6 c N 0.543 119.107 118.600 -0.060 0.000 2.432 6 c HA -0.013 4.560 4.570 0.005 0.000 0.280 6 c C 2.521 176.600 174.090 -0.019 0.000 1.353 6 c CA 0.647 56.958 56.329 -0.031 0.000 1.766 6 c CB -0.835 41.671 42.510 -0.007 0.000 1.924 6 c HN 0.664 nan 8.230 nan 0.000 0.509 7 E N 0.823 121.025 120.200 0.003 0.000 2.077 7 E HA -0.238 4.115 4.350 0.005 0.000 0.193 7 E C 2.065 178.733 176.600 0.114 0.000 0.989 7 E CA 1.142 57.583 56.400 0.068 0.000 0.800 7 E CB -0.181 29.571 29.700 0.086 0.000 0.746 7 E HN 0.510 nan 8.360 nan 0.000 0.452 8 L N 0.968 122.217 121.223 0.043 0.000 2.056 8 L HA -0.062 4.281 4.340 0.005 0.000 0.207 8 L C 2.320 179.073 176.870 -0.195 0.000 1.078 8 L CA 2.204 56.906 54.840 -0.231 0.000 0.749 8 L CB -0.792 40.949 42.059 -0.531 0.000 0.901 8 L HN 0.181 nan 8.230 nan 0.000 0.433 9 A N -0.363 122.380 122.820 -0.128 0.000 1.908 9 A HA -0.233 4.091 4.320 0.005 0.000 0.218 9 A C 2.443 180.004 177.584 -0.038 0.000 1.181 9 A CA 1.914 53.915 52.037 -0.060 0.000 0.627 9 A CB -0.574 18.417 19.000 -0.016 0.000 0.818 9 A HN 0.513 nan 8.150 nan 0.000 0.445 10 R N -1.123 119.363 120.500 -0.024 0.000 2.092 10 R HA -0.073 4.270 4.340 0.005 0.000 0.231 10 R C 2.277 178.565 176.300 -0.020 0.000 1.119 10 R CA 1.704 57.798 56.100 -0.010 0.000 0.970 10 R CB -0.655 29.647 30.300 0.004 0.000 0.864 10 R HN 0.552 nan 8.270 nan 0.000 0.440 11 T N 1.746 116.284 114.554 -0.026 0.000 2.708 11 T HA -0.087 4.266 4.350 0.005 0.000 0.266 11 T C 1.891 176.534 174.700 -0.096 0.000 1.037 11 T CA 1.048 63.126 62.100 -0.037 0.000 1.146 11 T CB -0.157 68.707 68.868 -0.007 0.000 0.865 11 T HN 0.133 nan 8.240 nan 0.000 0.435 12 L N 0.528 121.667 121.223 -0.140 0.000 2.131 12 L HA -0.102 4.241 4.340 0.005 0.000 0.210 12 L C 2.640 179.437 176.870 -0.122 0.000 1.092 12 L CA 1.089 55.828 54.840 -0.167 0.000 0.759 12 L CB -0.461 41.496 42.059 -0.170 0.000 0.903 12 L HN 0.171 nan 8.230 nan 0.000 0.435 13 K N 0.765 121.127 120.400 -0.064 0.000 2.002 13 K HA -0.159 4.164 4.320 0.005 0.000 0.209 13 K C 2.190 178.770 176.600 -0.033 0.000 1.048 13 K CA 1.514 57.784 56.287 -0.028 0.000 0.930 13 K CB -0.134 32.364 32.500 -0.004 0.000 0.714 13 K HN 0.055 nan 8.250 nan 0.000 0.438 14 R N -0.122 120.356 120.500 -0.035 0.000 2.105 14 R HA -0.048 4.295 4.340 0.005 0.000 0.239 14 R C 1.903 178.176 176.300 -0.046 0.000 1.135 14 R CA 1.441 57.523 56.100 -0.030 0.000 0.967 14 R CB -0.341 29.946 30.300 -0.023 0.000 0.861 14 R HN 0.226 nan 8.270 nan 0.000 0.442 15 L N -0.080 121.097 121.223 -0.078 0.000 2.650 15 L HA 0.120 4.463 4.340 0.005 0.000 0.235 15 L C 0.938 177.731 176.870 -0.129 0.000 1.149 15 L CA 0.354 55.129 54.840 -0.108 0.000 0.887 15 L CB 0.052 42.025 42.059 -0.143 0.000 1.021 15 L HN 0.439 nan 8.230 nan 0.000 0.441 16 G N -0.573 108.175 108.800 -0.086 0.000 2.160 16 G HA2 -0.283 3.680 3.960 0.005 0.000 0.244 16 G HA3 -0.283 3.680 3.960 0.005 0.000 0.244 16 G C 0.793 175.660 174.900 -0.056 0.000 1.022 16 G CA 0.226 45.298 45.100 -0.046 0.000 0.741 16 G HN 0.160 nan 8.290 nan 0.000 0.508 17 M N 0.055 119.572 119.600 -0.139 0.000 2.447 17 M HA 0.122 4.605 4.480 0.005 0.000 0.264 17 M C 0.907 177.289 176.300 0.138 0.000 1.095 17 M CA 0.304 55.483 55.300 -0.200 0.000 1.125 17 M CB -0.521 31.697 32.600 -0.637 0.000 1.389 17 M HN 0.258 nan 8.290 nan 0.000 0.459 18 D N 1.148 121.624 120.400 0.126 0.000 2.363 18 D HA 0.282 4.925 4.640 0.005 0.000 0.263 18 D C 1.186 177.600 176.300 0.190 0.000 1.258 18 D CA 1.289 55.399 54.000 0.182 0.000 0.907 18 D CB 0.193 41.059 40.800 0.110 0.000 1.107 18 D HN 0.570 nan 8.370 nan 0.000 0.495 19 G N 3.643 112.576 108.800 0.221 0.000 2.159 19 G HA2 -0.335 3.628 3.960 0.005 0.000 0.256 19 G HA3 -0.335 3.628 3.960 0.005 0.000 0.256 19 G C 0.286 175.282 174.900 0.160 0.000 0.977 19 G CA 0.193 45.379 45.100 0.145 0.000 0.652 19 G HN 0.599 nan 8.290 nan 0.000 0.531 20 Y N 2.343 122.751 120.300 0.179 0.000 2.650 20 Y HA 0.360 4.914 4.550 0.005 0.000 0.331 20 Y C 1.566 177.539 175.900 0.121 0.000 1.165 20 Y CA 0.508 58.701 58.100 0.155 0.000 1.473 20 Y CB 0.263 38.840 38.460 0.196 0.000 1.224 20 Y HN 0.350 nan 8.280 nan 0.000 0.533 21 R N 4.220 124.442 120.500 -0.465 0.000 3.516 21 R HA -0.217 4.126 4.340 0.005 0.000 0.271 21 R C 0.981 177.191 176.300 -0.151 0.000 1.098 21 R CA 0.970 56.877 56.100 -0.321 0.000 0.732 21 R CB -2.005 28.119 30.300 -0.293 0.000 1.152 21 R HN 1.381 nan 8.270 nan 0.000 0.455 22 G N -0.343 108.398 108.800 -0.098 0.000 2.148 22 G HA2 -0.322 3.642 3.960 0.005 0.000 0.254 22 G HA3 -0.322 3.642 3.960 0.005 0.000 0.254 22 G C 0.252 175.108 174.900 -0.074 0.000 0.981 22 G CA 0.430 45.489 45.100 -0.067 0.000 0.670 22 G HN 0.431 nan 8.290 nan 0.000 0.528 23 I N 2.335 122.862 120.570 -0.072 0.000 2.315 23 I HA 0.404 4.577 4.170 0.005 0.000 0.291 23 I C 1.155 177.248 176.117 -0.041 0.000 1.006 23 I CA -0.260 60.919 61.300 -0.202 0.000 1.265 23 I CB 1.521 39.181 38.000 -0.567 0.000 1.387 23 I HN 0.311 nan 8.210 nan 0.000 0.475 24 S N 5.563 121.244 115.700 -0.032 0.000 2.593 24 S HA 0.122 4.595 4.470 0.005 0.000 0.269 24 S C 0.959 175.666 174.600 0.179 0.000 1.334 24 S CA -0.664 57.587 58.200 0.086 0.000 1.015 24 S CB 1.237 64.484 63.200 0.078 0.000 0.912 24 S HN 0.617 nan 8.310 nan 0.000 0.541 25 L N 2.360 123.730 121.223 0.246 0.000 2.079 25 L HA -0.003 4.340 4.340 0.005 0.000 0.210 25 L C 2.635 179.659 176.870 0.256 0.000 1.081 25 L CA 2.390 57.410 54.840 0.301 0.000 0.752 25 L CB -1.485 40.684 42.059 0.182 0.000 0.896 25 L HN 0.970 nan 8.230 nan 0.000 0.433 26 A N -0.788 122.151 122.820 0.198 0.000 1.933 26 A HA -0.220 4.103 4.320 0.005 0.000 0.218 26 A C 2.144 179.849 177.584 0.200 0.000 1.175 26 A CA 1.844 54.013 52.037 0.220 0.000 0.628 26 A CB -0.711 18.419 19.000 0.216 0.000 0.814 26 A HN 0.609 nan 8.150 nan 0.000 0.444 27 N N -1.071 117.719 118.700 0.152 0.000 2.142 27 N HA -0.168 4.576 4.740 0.005 0.000 0.186 27 N C 1.630 177.181 175.510 0.069 0.000 1.023 27 N CA 1.389 54.522 53.050 0.139 0.000 0.852 27 N CB -0.382 38.123 38.487 0.030 0.000 0.998 27 N HN 0.774 nan 8.380 nan 0.000 0.424 28 W N 1.117 122.436 121.300 0.031 0.000 2.363 28 W HA -0.001 4.662 4.660 0.005 0.000 0.296 28 W C 2.417 178.968 176.519 0.053 0.000 1.212 28 W CA 0.162 57.498 57.345 -0.014 0.000 1.260 28 W CB -0.116 29.328 29.460 -0.027 0.000 1.131 28 W HN 0.008 nan 8.180 nan 0.000 0.530 29 M N -0.808 118.953 119.600 0.268 0.000 2.086 29 M HA -0.196 4.287 4.480 0.005 0.000 0.261 29 M C 2.232 178.505 176.300 -0.046 0.000 1.067 29 M CA 1.243 56.636 55.300 0.156 0.000 1.116 29 M CB -1.953 30.747 32.600 0.166 0.000 1.348 29 M HN 0.195 nan 8.290 nan 0.000 0.407 30 c N 0.675 119.109 118.600 -0.276 0.000 2.413 30 c HA -0.171 4.402 4.570 0.005 0.000 0.276 30 c C 2.822 176.883 174.090 -0.048 0.000 1.248 30 c CA 0.945 56.935 56.329 -0.565 0.000 1.742 30 c CB -1.274 41.034 42.510 -0.336 0.000 2.017 30 c HN 0.526 nan 8.230 nan 0.000 0.481 31 L N 2.112 123.414 121.223 0.133 0.000 1.994 31 L HA 0.037 4.381 4.340 0.005 0.000 0.208 31 L C 2.688 179.656 176.870 0.163 0.000 1.071 31 L CA 2.753 57.705 54.840 0.185 0.000 0.745 31 L CB -1.127 40.975 42.059 0.072 0.000 0.892 31 L HN 0.353 nan 8.230 nan 0.000 0.431 32 A N -0.511 122.433 122.820 0.207 0.000 1.908 32 A HA -0.288 4.036 4.320 0.005 0.000 0.218 32 A C 2.335 179.853 177.584 -0.111 0.000 1.181 32 A CA 2.125 54.227 52.037 0.108 0.000 0.627 32 A CB -0.711 18.368 19.000 0.132 0.000 0.818 32 A HN 0.495 nan 8.150 nan 0.000 0.445 33 K N -0.660 119.562 120.400 -0.296 0.000 1.991 33 K HA -0.197 4.127 4.320 0.005 0.000 0.212 33 K C 1.585 177.731 176.600 -0.756 0.000 1.049 33 K CA 2.179 57.913 56.287 -0.920 0.000 0.932 33 K CB -0.693 31.253 32.500 -0.923 0.000 0.717 33 K HN 0.654 nan 8.250 nan 0.000 0.441 34 W N 0.997 122.206 121.300 -0.152 0.000 2.584 34 W HA 0.048 4.710 4.660 0.002 0.000 0.264 34 W C 2.057 178.558 176.519 -0.030 0.000 1.264 34 W CA 0.142 57.441 57.345 -0.076 0.000 1.306 34 W CB 0.217 29.651 29.460 -0.045 0.000 1.110 34 W HN 0.132 nan 8.180 nan 0.000 0.606 35 E N -0.259 120.028 120.200 0.145 0.000 2.076 35 E HA -0.107 4.246 4.350 0.005 0.000 0.190 35 E C 1.956 178.597 176.600 0.068 0.000 0.979 35 E CA 1.797 58.282 56.400 0.142 0.000 0.807 35 E CB -0.316 29.486 29.700 0.170 0.000 0.761 35 E HN 0.318 nan 8.360 nan 0.000 0.454 36 S N -2.411 113.275 115.700 -0.022 0.000 2.744 36 S HA 0.308 4.781 4.470 0.005 0.000 0.265 36 S C 1.255 175.786 174.600 -0.115 0.000 1.065 36 S CA 0.509 58.684 58.200 -0.041 0.000 1.191 36 S CB 1.039 64.224 63.200 -0.025 0.000 1.150 36 S HN 0.239 nan 8.310 nan 0.000 0.646 37 G N 1.330 109.962 108.800 -0.280 0.000 2.176 37 G HA2 -0.285 3.679 3.960 0.005 0.000 0.252 37 G HA3 -0.285 3.679 3.960 0.005 0.000 0.252 37 G C 0.249 174.978 174.900 -0.284 0.000 1.024 37 G CA 0.059 44.909 45.100 -0.416 0.000 0.755 37 G HN 0.959 nan 8.290 nan 0.000 0.507 38 Y N -2.960 117.285 120.300 -0.090 0.000 4.272 38 Y HA -0.190 4.364 4.550 0.007 0.000 0.232 38 Y C 0.791 176.709 175.900 0.030 0.000 1.149 38 Y CA 0.418 58.483 58.100 -0.059 0.000 1.961 38 Y CB -2.234 36.227 38.460 0.002 0.000 1.611 38 Y HN 0.684 nan 8.280 nan 0.000 0.682 39 N N 0.792 119.555 118.700 0.106 0.000 2.444 39 N HA 0.300 5.043 4.740 0.005 0.000 0.262 39 N C 1.003 176.553 175.510 0.066 0.000 0.974 39 N CA 0.357 53.462 53.050 0.092 0.000 0.933 39 N CB 1.196 39.709 38.487 0.043 0.000 1.137 39 N HN 0.234 nan 8.380 nan 0.000 0.498 40 T N 1.219 115.832 114.554 0.099 0.000 2.995 40 T HA -0.015 4.338 4.350 0.005 0.000 0.269 40 T C 1.261 176.003 174.700 0.070 0.000 1.091 40 T CA 0.957 63.101 62.100 0.074 0.000 1.128 40 T CB -0.007 68.931 68.868 0.117 0.000 0.891 40 T HN 0.477 nan 8.240 nan 0.000 0.492 41 R N 1.266 121.804 120.500 0.063 0.000 2.310 41 R HA 0.500 4.844 4.340 0.005 0.000 0.202 41 R C 1.060 177.393 176.300 0.055 0.000 0.933 41 R CA 0.172 56.309 56.100 0.062 0.000 1.054 41 R CB -0.068 30.259 30.300 0.045 0.000 0.985 41 R HN 0.443 nan 8.270 nan 0.000 0.489 42 A N 1.765 124.613 122.820 0.046 0.000 2.546 42 A HA 0.184 4.507 4.320 0.005 0.000 0.243 42 A C 0.410 178.004 177.584 0.016 0.000 1.063 42 A CA 0.461 52.516 52.037 0.030 0.000 0.757 42 A CB 0.032 19.049 19.000 0.028 0.000 0.991 42 A HN 0.301 nan 8.150 nan 0.000 0.503 43 T N 0.105 114.647 114.554 -0.021 0.000 2.900 43 T HA 0.691 5.044 4.350 0.005 0.000 0.303 43 T C -0.914 173.746 174.700 -0.067 0.000 1.142 43 T CA -0.987 61.046 62.100 -0.112 0.000 1.007 43 T CB 1.460 70.226 68.868 -0.170 0.000 1.156 43 T HN 0.575 nan 8.240 nan 0.000 0.490 44 N N 0.663 119.311 118.700 -0.087 0.000 2.549 44 N HA 0.354 5.097 4.740 0.005 0.000 0.290 44 N C -2.025 173.496 175.510 0.018 0.000 1.122 44 N CA -0.660 52.386 53.050 -0.006 0.000 0.885 44 N CB 1.531 40.028 38.487 0.017 0.000 1.455 44 N HN 0.725 nan 8.380 nan 0.000 0.521 45 Y N 2.104 122.364 120.300 -0.066 0.000 2.319 45 Y HA 0.333 4.885 4.550 0.004 0.000 0.328 45 Y C -0.397 175.495 175.900 -0.012 0.000 1.133 45 Y CA -0.344 57.729 58.100 -0.046 0.000 1.265 45 Y CB 0.652 39.091 38.460 -0.035 0.000 1.218 45 Y HN 0.457 nan 8.280 nan 0.000 0.508 46 N N 5.929 124.240 118.700 -0.648 0.000 2.699 46 N HA 0.239 4.983 4.740 0.005 0.000 0.232 46 N C 0.442 175.474 175.510 -0.798 0.000 1.027 46 N CA 0.302 53.057 53.050 -0.491 0.000 0.920 46 N CB 1.601 39.936 38.487 -0.254 0.000 1.148 46 N HN 0.871 nan 8.380 nan 0.000 0.509 47 A N 1.912 124.364 122.820 -0.612 0.000 2.024 47 A HA -0.102 4.222 4.320 0.005 0.000 0.220 47 A C 2.087 179.562 177.584 -0.182 0.000 1.164 47 A CA 1.942 53.775 52.037 -0.340 0.000 0.643 47 A CB -0.595 18.412 19.000 0.011 0.000 0.806 47 A HN 0.597 nan 8.150 nan 0.000 0.451 48 G N 0.573 109.279 108.800 -0.157 0.000 2.446 48 G HA2 -0.235 3.728 3.960 0.005 0.000 0.217 48 G HA3 -0.235 3.728 3.960 0.005 0.000 0.217 48 G C 1.022 175.873 174.900 -0.082 0.000 1.168 48 G CA 1.431 46.479 45.100 -0.086 0.000 0.771 48 G HN 0.712 nan 8.290 nan 0.000 0.551 49 D N -1.804 118.525 120.400 -0.119 0.000 2.469 49 D HA 0.092 4.735 4.640 0.005 0.000 0.215 49 D C 1.030 177.270 176.300 -0.101 0.000 1.154 49 D CA -0.531 53.416 54.000 -0.088 0.000 0.832 49 D CB -0.186 40.572 40.800 -0.069 0.000 1.008 49 D HN 0.300 nan 8.370 nan 0.000 0.506 50 R N -0.217 120.182 120.500 -0.170 0.000 3.776 50 R HA -0.137 4.206 4.340 0.005 0.000 0.312 50 R C -0.274 176.011 176.300 -0.026 0.000 1.181 50 R CA 0.950 57.002 56.100 -0.081 0.000 0.836 50 R CB -2.711 27.630 30.300 0.069 0.000 1.324 50 R HN 0.509 nan 8.270 nan 0.000 0.501 51 S N -1.279 114.336 115.700 -0.140 0.000 2.718 51 S HA 0.759 5.232 4.470 0.005 0.000 0.300 51 S C 0.060 174.658 174.600 -0.003 0.000 1.117 51 S CA -0.598 57.589 58.200 -0.021 0.000 1.002 51 S CB 2.819 65.993 63.200 -0.044 0.000 1.092 51 S HN 0.089 nan 8.310 nan 0.000 0.542 52 T N 1.564 116.189 114.554 0.118 0.000 2.893 52 T HA 0.478 4.831 4.350 0.005 0.000 0.293 52 T C -1.721 172.989 174.700 0.017 0.000 1.027 52 T CA -0.731 61.387 62.100 0.030 0.000 0.988 52 T CB 1.374 70.214 68.868 -0.047 0.000 1.043 52 T HN 0.632 nan 8.240 nan 0.000 0.461 53 D N 1.813 122.175 120.400 -0.064 0.000 2.198 53 D HA 0.361 5.004 4.640 0.005 0.000 0.245 53 D C -0.870 175.374 176.300 -0.093 0.000 1.079 53 D CA -0.003 54.037 54.000 0.068 0.000 0.854 53 D CB 1.146 42.010 40.800 0.107 0.000 1.148 53 D HN 0.425 nan 8.370 nan 0.000 0.456 54 Y N 0.349 120.743 120.300 0.157 0.000 2.376 54 Y HA 0.482 5.036 4.550 0.007 0.000 0.340 54 Y C 1.179 177.151 175.900 0.120 0.000 0.965 54 Y CA -0.264 57.913 58.100 0.129 0.000 1.078 54 Y CB 2.064 40.597 38.460 0.121 0.000 1.193 54 Y HN 0.662 nan 8.280 nan 0.000 0.452 55 G N 2.103 111.038 108.800 0.224 0.000 2.642 55 G HA2 -0.317 3.646 3.960 0.005 0.000 0.231 55 G HA3 -0.317 3.646 3.960 0.005 0.000 0.231 55 G C 0.721 175.647 174.900 0.044 0.000 1.338 55 G CA 0.016 45.193 45.100 0.128 0.000 0.883 55 G HN 0.857 nan 8.290 nan 0.000 0.570 56 I N -0.945 119.574 120.570 -0.086 0.000 2.335 56 I HA -0.018 4.156 4.170 0.005 0.000 0.251 56 I C 1.929 177.865 176.117 -0.302 0.000 1.129 56 I CA 1.886 63.028 61.300 -0.265 0.000 1.402 56 I CB -0.140 37.562 38.000 -0.497 0.000 1.069 56 I HN 0.370 nan 8.210 nan 0.000 0.424 57 F N 0.471 120.447 119.950 0.043 0.000 2.678 57 F HA 0.235 4.766 4.527 0.006 0.000 0.305 57 F C 0.717 176.617 175.800 0.167 0.000 1.090 57 F CA -0.527 57.492 58.000 0.033 0.000 1.272 57 F CB -0.160 38.833 39.000 -0.011 0.000 1.060 57 F HN -0.020 nan 8.300 nan 0.000 0.576 58 Q N 1.018 121.000 119.800 0.305 0.000 2.452 58 Q HA -0.215 4.128 4.340 0.005 0.000 0.318 58 Q C -0.181 176.044 176.000 0.374 0.000 1.386 58 Q CA 0.583 56.560 55.803 0.289 0.000 0.872 58 Q CB -1.925 26.955 28.738 0.236 0.000 1.151 58 Q HN 0.463 nan 8.270 nan 0.000 0.417 59 I N 1.134 121.944 120.570 0.400 0.000 2.496 59 I HA 0.046 4.219 4.170 0.005 0.000 0.285 59 I C 1.319 177.701 176.117 0.442 0.000 1.080 59 I CA 0.056 61.592 61.300 0.394 0.000 1.404 59 I CB 0.498 38.692 38.000 0.323 0.000 1.403 59 I HN 0.163 nan 8.210 nan 0.000 0.539 60 N N 3.941 122.941 118.700 0.499 0.000 2.514 60 N HA 0.003 4.746 4.740 0.005 0.000 0.277 60 N C 0.974 176.706 175.510 0.370 0.000 1.126 60 N CA -0.073 53.237 53.050 0.434 0.000 0.978 60 N CB 1.253 39.990 38.487 0.417 0.000 1.106 60 N HN 0.706 nan 8.380 nan 0.000 0.461 61 S N 3.182 119.051 115.700 0.281 0.000 2.561 61 S HA -0.071 4.402 4.470 0.005 0.000 0.225 61 S C 1.665 176.247 174.600 -0.030 0.000 0.977 61 S CA 0.288 58.588 58.200 0.168 0.000 0.926 61 S CB 0.046 63.404 63.200 0.264 0.000 0.769 61 S HN 0.721 nan 8.310 nan 0.000 0.533 62 R N -0.206 120.187 120.500 -0.179 0.000 2.127 62 R HA 0.075 4.418 4.340 0.005 0.000 0.217 62 R C 1.089 176.953 176.300 -0.725 0.000 1.074 62 R CA 1.211 57.000 56.100 -0.518 0.000 0.991 62 R CB -0.116 29.692 30.300 -0.819 0.000 0.895 62 R HN 0.556 nan 8.270 nan 0.000 0.450 63 Y N -2.963 117.137 120.300 -0.332 0.000 2.581 63 Y HA 0.200 4.753 4.550 0.005 0.000 0.271 63 Y C 1.114 176.483 175.900 -0.884 0.000 1.100 63 Y CA -0.314 57.339 58.100 -0.745 0.000 1.281 63 Y CB 0.039 37.777 38.460 -1.203 0.000 1.237 63 Y HN 0.019 nan 8.280 nan 0.000 0.514 64 W N -0.495 120.873 121.300 0.113 0.000 2.850 64 W HA 0.268 4.931 4.660 0.005 0.000 0.260 64 W C 0.488 176.998 176.519 -0.015 0.000 1.129 64 W CA 0.056 57.428 57.345 0.044 0.000 1.587 64 W CB -0.127 29.380 29.460 0.077 0.000 1.041 64 W HN -0.068 nan 8.180 nan 0.000 0.614 65 c N 0.249 118.961 118.600 0.187 0.000 2.667 65 c HA 0.694 5.267 4.570 0.005 0.000 0.323 65 c C -0.401 173.679 174.090 -0.016 0.000 1.214 65 c CA -1.236 55.127 56.329 0.056 0.000 1.721 65 c CB 0.887 43.409 42.510 0.020 0.000 2.275 65 c HN 0.223 nan 8.230 nan 0.000 0.491 66 N N 0.946 119.617 118.700 -0.048 0.000 2.419 66 N HA 0.433 5.176 4.740 0.005 0.000 0.277 66 N C 0.055 175.521 175.510 -0.073 0.000 1.006 66 N CA -0.125 52.895 53.050 -0.050 0.000 0.923 66 N CB 1.095 39.561 38.487 -0.034 0.000 1.140 66 N HN 0.867 nan 8.380 nan 0.000 0.488 67 D N 1.981 122.356 120.400 -0.042 0.000 2.469 67 D HA 0.200 4.843 4.640 0.005 0.000 0.213 67 D C 1.163 177.472 176.300 0.015 0.000 1.135 67 D CA 0.239 54.225 54.000 -0.024 0.000 0.834 67 D CB -0.335 40.491 40.800 0.043 0.000 1.009 67 D HN 0.685 nan 8.370 nan 0.000 0.507 68 G N 1.955 110.758 108.800 0.005 0.000 2.257 68 G HA2 -0.431 3.533 3.960 0.005 0.000 0.267 68 G HA3 -0.431 3.533 3.960 0.005 0.000 0.267 68 G C 0.946 175.858 174.900 0.019 0.000 0.984 68 G CA 0.946 46.051 45.100 0.008 0.000 0.626 68 G HN 0.636 nan 8.290 nan 0.000 0.540 69 K N -0.308 120.116 120.400 0.040 0.000 2.387 69 K HA 0.375 4.698 4.320 0.005 0.000 0.203 69 K C 0.011 176.647 176.600 0.060 0.000 1.030 69 K CA 0.306 56.623 56.287 0.049 0.000 1.099 69 K CB 0.522 33.058 32.500 0.060 0.000 0.863 69 K HN 0.185 nan 8.250 nan 0.000 0.529 70 T N 3.875 118.455 114.554 0.044 0.000 2.749 70 T HA 0.307 4.660 4.350 0.005 0.000 0.287 70 T C -2.619 172.068 174.700 -0.022 0.000 0.970 70 T CA -1.570 60.545 62.100 0.024 0.000 0.980 70 T CB 1.482 70.356 68.868 0.012 0.000 0.924 70 T HN 0.022 nan 8.240 nan 0.000 0.456 71 P HA 0.238 nan 4.420 nan 0.000 0.265 71 P C 0.970 178.221 177.300 -0.082 0.000 1.193 71 P CA 0.464 63.539 63.100 -0.041 0.000 0.765 71 P CB 0.301 31.983 31.700 -0.029 0.000 0.823 72 G N 1.982 110.737 108.800 -0.076 0.000 2.283 72 G HA2 -0.152 3.811 3.960 0.005 0.000 0.280 72 G HA3 -0.152 3.811 3.960 0.005 0.000 0.280 72 G C 0.500 175.308 174.900 -0.153 0.000 1.029 72 G CA 0.017 45.057 45.100 -0.101 0.000 0.840 72 G HN 0.836 nan 8.290 nan 0.000 0.505 73 A N -1.378 121.361 122.820 -0.136 0.000 2.483 73 A HA 0.644 4.967 4.320 0.005 0.000 0.238 73 A C 1.392 178.885 177.584 -0.151 0.000 1.070 73 A CA 0.695 52.632 52.037 -0.167 0.000 0.770 73 A CB 0.916 19.852 19.000 -0.107 0.000 1.008 73 A HN 0.996 nan 8.150 nan 0.000 0.497 74 V N 1.207 121.008 119.914 -0.188 0.000 3.307 74 V HA 0.053 4.176 4.120 0.005 0.000 0.244 74 V C 0.914 176.908 176.094 -0.166 0.000 1.196 74 V CA 0.855 63.058 62.300 -0.162 0.000 1.132 74 V CB -0.929 30.780 31.823 -0.190 0.000 0.875 74 V HN 1.057 nan 8.190 nan 0.000 0.468 75 N N 0.521 119.114 118.700 -0.178 0.000 2.714 75 N HA -0.246 4.498 4.740 0.005 0.000 0.253 75 N C 0.823 176.117 175.510 -0.360 0.000 1.024 75 N CA 0.810 53.751 53.050 -0.182 0.000 0.726 75 N CB -0.897 37.515 38.487 -0.126 0.000 0.908 75 N HN 0.540 nan 8.380 nan 0.000 0.542 76 A N -0.781 121.882 122.820 -0.261 0.000 2.019 76 A HA -0.132 4.192 4.320 0.005 0.000 0.219 76 A C 2.334 179.816 177.584 -0.169 0.000 1.164 76 A CA 1.551 53.456 52.037 -0.220 0.000 0.644 76 A CB -0.424 18.526 19.000 -0.085 0.000 0.805 76 A HN 0.680 nan 8.150 nan 0.000 0.449 77 c N -1.965 116.638 118.600 0.004 0.000 2.618 77 c HA 0.234 4.807 4.570 0.005 0.000 0.264 77 c C 0.606 174.741 174.090 0.076 0.000 1.334 77 c CA 0.107 56.497 56.329 0.101 0.000 1.731 77 c CB -1.871 40.740 42.510 0.168 0.000 1.852 77 c HN 0.808 nan 8.230 nan 0.000 0.566 78 H N -0.765 118.359 119.070 0.089 0.000 2.677 78 H HA -0.140 4.420 4.556 0.006 0.000 0.321 78 H C -0.405 174.947 175.328 0.040 0.000 1.171 78 H CA 0.493 56.571 56.048 0.051 0.000 1.139 78 H CB -1.610 28.178 29.762 0.043 0.000 1.515 78 H HN 0.459 nan 8.280 nan 0.000 0.423 79 L N -0.076 121.191 121.223 0.073 0.000 2.409 79 L HA 0.435 4.778 4.340 0.005 0.000 0.262 79 L C 0.243 177.115 176.870 0.004 0.000 0.992 79 L CA -0.919 53.949 54.840 0.047 0.000 0.817 79 L CB 2.214 44.302 42.059 0.049 0.000 1.350 79 L HN 0.261 nan 8.230 nan 0.000 0.411 80 S N 0.071 115.764 115.700 -0.013 0.000 2.565 80 S HA 0.063 4.537 4.470 0.005 0.000 0.276 80 S C 1.094 175.627 174.600 -0.110 0.000 1.326 80 S CA -0.651 57.518 58.200 -0.053 0.000 1.045 80 S CB 0.968 64.145 63.200 -0.038 0.000 0.918 80 S HN 0.739 nan 8.310 nan 0.000 0.505 81 c N 3.611 122.074 118.600 -0.229 0.000 2.419 81 c HA -0.021 4.552 4.570 0.005 0.000 0.283 81 c C 3.012 176.886 174.090 -0.361 0.000 1.373 81 c CA 0.987 57.033 56.329 -0.472 0.000 1.781 81 c CB -1.904 39.933 42.510 -1.122 0.000 1.886 81 c HN 1.005 nan 8.230 nan 0.000 0.520 82 S N 1.180 116.765 115.700 -0.192 0.000 2.383 82 S HA -0.150 4.323 4.470 0.005 0.000 0.229 82 S C 2.042 176.626 174.600 -0.025 0.000 1.030 82 S CA 1.556 59.714 58.200 -0.070 0.000 1.002 82 S CB -0.261 62.918 63.200 -0.034 0.000 0.829 82 S HN 0.642 nan 8.310 nan 0.000 0.467 83 A N 1.084 123.886 122.820 -0.030 0.000 2.070 83 A HA 0.101 4.425 4.320 0.005 0.000 0.220 83 A C 1.941 179.538 177.584 0.020 0.000 1.159 83 A CA 1.162 53.200 52.037 0.001 0.000 0.656 83 A CB -0.595 18.407 19.000 0.004 0.000 0.800 83 A HN 0.621 nan 8.150 nan 0.000 0.453 84 L N -1.011 120.225 121.223 0.022 0.000 2.591 84 L HA 0.151 4.494 4.340 0.005 0.000 0.228 84 L C 1.000 177.934 176.870 0.107 0.000 1.133 84 L CA 0.123 55.008 54.840 0.075 0.000 0.880 84 L CB -0.127 42.002 42.059 0.117 0.000 1.033 84 L HN 0.320 nan 8.230 nan 0.000 0.450 85 L N -0.904 120.375 121.223 0.093 0.000 2.857 85 L HA 0.217 4.561 4.340 0.005 0.000 0.249 85 L C 0.531 177.443 176.870 0.069 0.000 1.172 85 L CA -0.128 54.775 54.840 0.105 0.000 0.980 85 L CB 0.266 42.406 42.059 0.135 0.000 1.299 85 L HN 0.271 nan 8.230 nan 0.000 0.535 86 Q N 0.033 119.866 119.800 0.054 0.000 2.312 86 Q HA 0.052 4.396 4.340 0.005 0.000 0.236 86 Q C 0.148 176.181 176.000 0.054 0.000 0.965 86 Q CA -0.499 55.330 55.803 0.043 0.000 0.894 86 Q CB 1.365 30.123 28.738 0.033 0.000 1.225 86 Q HN 0.022 nan 8.270 nan 0.000 0.478 87 D N 0.212 120.636 120.400 0.040 0.000 2.183 87 D HA -0.105 4.538 4.640 0.005 0.000 0.203 87 D C 0.196 176.550 176.300 0.089 0.000 0.969 87 D CA 0.920 54.945 54.000 0.041 0.000 0.842 87 D CB 0.041 40.828 40.800 -0.021 0.000 0.957 87 D HN 0.371 nan 8.370 nan 0.000 0.484 88 N N 1.348 120.084 118.700 0.061 0.000 2.420 88 N HA 0.014 4.757 4.740 0.005 0.000 0.262 88 N C 0.916 176.461 175.510 0.060 0.000 1.144 88 N CA -0.080 53.010 53.050 0.066 0.000 0.952 88 N CB 0.811 39.317 38.487 0.032 0.000 1.081 88 N HN 0.126 nan 8.380 nan 0.000 0.480 89 I N 1.496 122.102 120.570 0.060 0.000 3.810 89 I HA 0.180 4.354 4.170 0.005 0.000 0.322 89 I C 1.566 177.665 176.117 -0.028 0.000 1.288 89 I CA -0.262 61.031 61.300 -0.011 0.000 1.143 89 I CB 0.020 37.947 38.000 -0.122 0.000 1.012 89 I HN 0.327 nan 8.210 nan 0.000 0.423 90 A N 1.974 124.784 122.820 -0.017 0.000 1.917 90 A HA -0.225 4.098 4.320 0.005 0.000 0.219 90 A C 1.934 179.500 177.584 -0.029 0.000 1.182 90 A CA 2.284 54.301 52.037 -0.033 0.000 0.633 90 A CB -0.572 18.415 19.000 -0.022 0.000 0.819 90 A HN 0.509 nan 8.150 nan 0.000 0.448 91 D N -0.178 120.218 120.400 -0.006 0.000 2.144 91 D HA 0.004 4.648 4.640 0.005 0.000 0.200 91 D C 2.254 178.565 176.300 0.019 0.000 0.978 91 D CA 1.373 55.376 54.000 0.005 0.000 0.833 91 D CB -0.429 40.381 40.800 0.017 0.000 0.961 91 D HN 0.435 nan 8.370 nan 0.000 0.470 92 A N 0.780 123.622 122.820 0.037 0.000 1.902 92 A HA -0.129 4.194 4.320 0.005 0.000 0.217 92 A C 2.540 180.191 177.584 0.112 0.000 1.181 92 A CA 1.105 53.204 52.037 0.103 0.000 0.623 92 A CB -0.733 18.318 19.000 0.085 0.000 0.818 92 A HN 0.134 nan 8.150 nan 0.000 0.443 93 V N -0.202 119.728 119.914 0.027 0.000 2.343 93 V HA -0.232 3.891 4.120 0.005 0.000 0.247 93 V C 3.056 179.020 176.094 -0.216 0.000 1.051 93 V CA 1.886 64.117 62.300 -0.115 0.000 1.036 93 V CB -1.135 30.584 31.823 -0.173 0.000 0.654 93 V HN 0.617 nan 8.190 nan 0.000 0.451 94 A N -1.297 121.442 122.820 -0.135 0.000 1.933 94 A HA -0.292 4.031 4.320 0.005 0.000 0.218 94 A C 2.399 179.924 177.584 -0.098 0.000 1.175 94 A CA 2.140 54.102 52.037 -0.125 0.000 0.628 94 A CB -1.122 17.844 19.000 -0.057 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.444 95 c N -0.963 117.606 118.600 -0.052 0.000 2.457 95 c HA 0.227 4.800 4.570 0.005 0.000 0.278 95 c C 3.161 177.174 174.090 -0.130 0.000 1.309 95 c CA 0.936 57.246 56.329 -0.032 0.000 1.735 95 c CB -1.256 41.279 42.510 0.042 0.000 1.992 95 c HN 0.670 nan 8.230 nan 0.000 0.493 96 A N 0.298 123.020 122.820 -0.163 0.000 1.933 96 A HA -0.169 4.155 4.320 0.005 0.000 0.218 96 A C 2.200 179.677 177.584 -0.180 0.000 1.175 96 A CA 1.736 53.630 52.037 -0.238 0.000 0.628 96 A CB -0.539 18.067 19.000 -0.657 0.000 0.814 96 A HN 0.753 nan 8.150 nan 0.000 0.444 97 K N -0.896 119.334 120.400 -0.283 0.000 2.097 97 K HA -0.157 4.166 4.320 0.005 0.000 0.205 97 K C 2.314 178.916 176.600 0.003 0.000 1.050 97 K CA 1.446 57.577 56.287 -0.259 0.000 0.938 97 K CB -0.125 31.985 32.500 -0.650 0.000 0.718 97 K HN 0.352 nan 8.250 nan 0.000 0.442 98 R N 1.389 121.859 120.500 -0.051 0.000 2.081 98 R HA -0.101 4.242 4.340 0.005 0.000 0.235 98 R C 1.845 178.089 176.300 -0.093 0.000 1.131 98 R CA 1.420 57.526 56.100 0.011 0.000 0.960 98 R CB -0.818 29.519 30.300 0.061 0.000 0.856 98 R HN -0.041 nan 8.270 nan 0.000 0.436 99 V N 0.793 120.473 119.914 -0.390 0.000 2.287 99 V HA -0.235 3.889 4.120 0.005 0.000 0.248 99 V C 2.200 178.129 176.094 -0.275 0.000 1.053 99 V CA 1.910 63.754 62.300 -0.759 0.000 1.027 99 V CB -0.693 30.527 31.823 -1.005 0.000 0.646 99 V HN 0.469 nan 8.190 nan 0.000 0.447 100 V N -1.763 118.117 119.914 -0.056 0.000 3.510 100 V HA 0.062 4.185 4.120 0.005 0.000 0.270 100 V C 1.982 178.104 176.094 0.046 0.000 1.201 100 V CA 1.060 63.372 62.300 0.020 0.000 1.166 100 V CB -0.996 30.894 31.823 0.112 0.000 0.825 100 V HN 0.418 nan 8.190 nan 0.000 0.484 101 R N 0.222 120.764 120.500 0.071 0.000 2.297 101 R HA 0.150 4.493 4.340 0.005 0.000 0.197 101 R C 0.094 176.423 176.300 0.048 0.000 0.943 101 R CA 0.099 56.242 56.100 0.071 0.000 1.038 101 R CB 0.002 30.369 30.300 0.113 0.000 0.957 101 R HN 0.528 nan 8.270 nan 0.000 0.484 102 D N 0.234 120.663 120.400 0.048 0.000 2.358 102 D HA 0.068 4.711 4.640 0.005 0.000 0.244 102 D C -1.474 174.829 176.300 0.005 0.000 1.163 102 D CA -1.986 52.044 54.000 0.051 0.000 0.945 102 D CB 0.726 41.580 40.800 0.090 0.000 1.152 102 D HN -0.228 nan 8.370 nan 0.000 0.451 103 P HA -0.184 nan 4.420 nan 0.000 0.216 103 P C 1.111 178.390 177.300 -0.036 0.000 1.157 103 P CA 1.554 64.643 63.100 -0.018 0.000 0.880 103 P CB 0.232 31.925 31.700 -0.013 0.000 0.791 104 Q N -1.133 118.644 119.800 -0.039 0.000 2.181 104 Q HA -0.061 4.282 4.340 0.005 0.000 0.205 104 Q C 1.472 177.414 176.000 -0.098 0.000 0.980 104 Q CA 1.130 56.899 55.803 -0.056 0.000 0.862 104 Q CB -0.639 28.066 28.738 -0.055 0.000 0.905 104 Q HN 0.277 nan 8.270 nan 0.000 0.429 105 G N 0.860 109.597 108.800 -0.105 0.000 2.550 105 G HA2 -0.377 3.586 3.960 0.005 0.000 0.277 105 G HA3 -0.377 3.586 3.960 0.005 0.000 0.277 105 G C 0.486 175.252 174.900 -0.223 0.000 1.190 105 G CA 0.135 45.141 45.100 -0.156 0.000 0.971 105 G HN 0.342 nan 8.290 nan 0.000 0.559 106 I N 1.458 121.780 120.570 -0.413 0.000 2.567 106 I HA 0.013 4.186 4.170 0.005 0.000 0.257 106 I C 2.624 178.503 176.117 -0.395 0.000 1.184 106 I CA 2.049 62.984 61.300 -0.608 0.000 1.451 106 I CB -0.280 36.927 38.000 -1.320 0.000 1.089 106 I HN 0.503 nan 8.210 nan 0.000 0.441 107 R N 0.157 120.489 120.500 -0.281 0.000 2.241 107 R HA -0.075 4.268 4.340 0.005 0.000 0.224 107 R C 2.241 178.556 176.300 0.025 0.000 1.101 107 R CA 0.979 57.080 56.100 0.002 0.000 0.995 107 R CB -0.381 29.937 30.300 0.030 0.000 0.870 107 R HN 0.502 nan 8.270 nan 0.000 0.463 108 A N 0.123 122.894 122.820 -0.083 0.000 2.019 108 A HA -0.102 4.221 4.320 0.005 0.000 0.219 108 A C 0.325 177.776 177.584 -0.222 0.000 1.164 108 A CA 0.831 52.755 52.037 -0.188 0.000 0.644 108 A CB -0.200 18.593 19.000 -0.345 0.000 0.805 108 A HN 0.165 nan 8.150 nan 0.000 0.449 109 F N -0.377 119.573 119.950 0.002 0.000 2.375 109 F HA 0.307 4.837 4.527 0.005 0.000 0.362 109 F C 1.290 177.176 175.800 0.142 0.000 1.129 109 F CA -0.455 57.590 58.000 0.074 0.000 1.154 109 F CB 0.970 40.013 39.000 0.071 0.000 1.205 109 F HN -0.115 nan 8.300 nan 0.000 0.513 110 V N 2.858 122.917 119.914 0.242 0.000 2.392 110 V HA -0.360 3.763 4.120 0.005 0.000 0.249 110 V C 2.357 178.563 176.094 0.188 0.000 1.059 110 V CA 2.154 64.563 62.300 0.182 0.000 1.051 110 V CB -1.043 30.848 31.823 0.114 0.000 0.658 110 V HN 0.920 nan 8.190 nan 0.000 0.455 111 A N -0.791 122.165 122.820 0.226 0.000 1.948 111 A HA -0.308 4.015 4.320 0.005 0.000 0.220 111 A C 1.952 179.634 177.584 0.163 0.000 1.177 111 A CA 2.138 54.281 52.037 0.177 0.000 0.636 111 A CB -0.939 18.201 19.000 0.233 0.000 0.815 111 A HN 0.771 nan 8.150 nan 0.000 0.449 112 W N 0.453 121.800 121.300 0.080 0.000 2.388 112 W HA -0.148 4.515 4.660 0.006 0.000 0.294 112 W C 2.260 178.774 176.519 -0.008 0.000 1.212 112 W CA 1.827 59.185 57.345 0.023 0.000 1.271 112 W CB -0.085 29.379 29.460 0.007 0.000 1.126 112 W HN 0.252 nan 8.180 nan 0.000 0.535 113 R N 0.272 120.855 120.500 0.139 0.000 2.081 113 R HA -0.166 4.177 4.340 0.005 0.000 0.235 113 R C 1.956 178.141 176.300 -0.191 0.000 1.131 113 R CA 1.995 58.062 56.100 -0.055 0.000 0.960 113 R CB -0.707 29.645 30.300 0.087 0.000 0.856 113 R HN 0.176 nan 8.270 nan 0.000 0.436 114 N N -0.023 118.598 118.700 -0.131 0.000 2.216 114 N HA -0.090 4.654 4.740 0.005 0.000 0.183 114 N C 1.258 176.596 175.510 -0.288 0.000 1.017 114 N CA 1.117 54.060 53.050 -0.177 0.000 0.861 114 N CB 0.048 38.457 38.487 -0.130 0.000 0.986 114 N HN 0.137 nan 8.380 nan 0.000 0.428 115 R N -0.810 119.474 120.500 -0.359 0.000 2.344 115 R HA 0.333 4.676 4.340 0.005 0.000 0.209 115 R C 1.231 177.302 176.300 -0.382 0.000 0.886 115 R CA 0.140 55.941 56.100 -0.498 0.000 1.040 115 R CB -0.219 29.542 30.300 -0.899 0.000 1.114 115 R HN 0.272 nan 8.270 nan 0.000 0.547 116 c N 0.034 118.337 118.600 -0.496 0.000 2.553 116 c HA 0.199 4.772 4.570 0.005 0.000 0.447 116 c C 1.279 174.916 174.090 -0.755 0.000 1.351 116 c CA -0.454 55.537 56.329 -0.564 0.000 2.354 116 c CB -0.027 42.051 42.510 -0.720 0.000 2.905 116 c HN 0.389 nan 8.230 nan 0.000 0.554 117 Q N 2.127 121.188 119.800 -1.232 0.000 2.283 117 Q HA -0.014 4.329 4.340 0.005 0.000 0.301 117 Q C -0.011 175.734 176.000 -0.425 0.000 1.063 117 Q CA 1.028 56.219 55.803 -1.020 0.000 0.952 117 Q CB -0.139 28.021 28.738 -0.964 0.000 1.166 117 Q HN 0.688 nan 8.270 nan 0.000 0.381 118 N N 1.609 120.165 118.700 -0.240 0.000 2.741 118 N HA -0.233 4.510 4.740 0.005 0.000 0.251 118 N C -1.085 174.362 175.510 -0.104 0.000 1.112 118 N CA 0.708 53.685 53.050 -0.122 0.000 0.750 118 N CB -0.484 37.940 38.487 -0.105 0.000 1.119 118 N HN 0.572 nan 8.380 nan 0.000 0.561 119 R N 0.097 120.530 120.500 -0.112 0.000 2.892 119 R HA 0.317 4.661 4.340 0.005 0.000 0.265 119 R C -0.923 175.376 176.300 -0.000 0.000 1.025 119 R CA -0.912 55.153 56.100 -0.059 0.000 0.982 119 R CB 0.940 31.199 30.300 -0.068 0.000 1.185 119 R HN -0.049 nan 8.270 nan 0.000 0.484 120 D N 1.744 122.156 120.400 0.020 0.000 2.338 120 D HA 0.065 4.709 4.640 0.005 0.000 0.255 120 D C 0.681 177.037 176.300 0.093 0.000 1.237 120 D CA -0.091 53.934 54.000 0.042 0.000 0.883 120 D CB 1.247 42.058 40.800 0.019 0.000 1.087 120 D HN 0.383 nan 8.370 nan 0.000 0.485 121 V N 1.994 121.997 119.914 0.149 0.000 3.483 121 V HA 0.282 4.405 4.120 0.005 0.000 0.301 121 V C 1.905 178.163 176.094 0.272 0.000 1.389 121 V CA -0.164 62.322 62.300 0.310 0.000 1.101 121 V CB -0.112 31.926 31.823 0.358 0.000 0.971 121 V HN 0.216 nan 8.190 nan 0.000 0.434 122 R N 2.166 122.742 120.500 0.128 0.000 2.127 122 R HA -0.189 4.155 4.340 0.005 0.000 0.238 122 R C 2.416 178.744 176.300 0.048 0.000 1.134 122 R CA 2.293 58.449 56.100 0.093 0.000 0.975 122 R CB -0.655 29.676 30.300 0.052 0.000 0.865 122 R HN 0.899 nan 8.270 nan 0.000 0.447 123 Q N -1.102 118.662 119.800 -0.059 0.000 2.217 123 Q HA -0.257 4.086 4.340 0.005 0.000 0.209 123 Q C 1.119 177.016 176.000 -0.172 0.000 0.988 123 Q CA 1.933 57.633 55.803 -0.171 0.000 0.878 123 Q CB -0.617 27.926 28.738 -0.325 0.000 0.909 123 Q HN 0.431 nan 8.270 nan 0.000 0.424 124 Y N 0.875 121.229 120.300 0.090 0.000 2.352 124 Y HA -0.056 4.497 4.550 0.004 0.000 0.292 124 Y C 2.232 178.175 175.900 0.072 0.000 1.136 124 Y CA 1.086 59.247 58.100 0.102 0.000 1.227 124 Y CB 0.187 38.731 38.460 0.141 0.000 0.991 124 Y HN 0.253 nan 8.280 nan 0.000 0.545 125 V N -3.760 116.264 119.914 0.183 0.000 3.528 125 V HA 0.192 4.315 4.120 0.005 0.000 0.294 125 V C 0.387 176.522 176.094 0.068 0.000 1.404 125 V CA -0.328 62.042 62.300 0.117 0.000 1.065 125 V CB -0.167 31.728 31.823 0.120 0.000 0.904 125 V HN -0.045 nan 8.190 nan 0.000 0.435 126 Q N 1.951 121.781 119.800 0.050 0.000 2.300 126 Q HA 0.398 4.741 4.340 0.005 0.000 0.280 126 Q C 1.425 177.438 176.000 0.022 0.000 1.033 126 Q CA 1.378 57.198 55.803 0.029 0.000 0.903 126 Q CB 0.530 29.276 28.738 0.012 0.000 1.195 126 Q HN 0.951 nan 8.270 nan 0.000 0.386 127 G N 1.641 110.453 108.800 0.019 0.000 2.199 127 G HA2 -0.321 3.642 3.960 0.005 0.000 0.254 127 G HA3 -0.321 3.642 3.960 0.005 0.000 0.254 127 G C 0.809 175.718 174.900 0.015 0.000 0.982 127 G CA 0.183 45.292 45.100 0.015 0.000 0.632 127 G HN 0.653 nan 8.290 nan 0.000 0.529 128 c N 1.021 119.633 118.600 0.020 0.000 2.562 128 c HA 0.520 5.093 4.570 0.005 0.000 0.266 128 c C 2.328 176.427 174.090 0.015 0.000 1.382 128 c CA 0.612 56.951 56.329 0.016 0.000 1.742 128 c CB -1.016 41.505 42.510 0.018 0.000 1.812 128 c HN 2.105 nan 8.230 nan 0.000 0.559 129 G N 1.265 110.076 108.800 0.018 0.000 2.221 129 G HA2 -0.147 3.817 3.960 0.005 0.000 0.265 129 G HA3 -0.147 3.817 3.960 0.005 0.000 0.265 129 G C 0.004 174.916 174.900 0.019 0.000 1.041 129 G CA 0.614 45.724 45.100 0.016 0.000 0.807 129 G HN 0.966 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.318 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556