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 1l03_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGCWDA YKNL 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 0.000 175.823 176.300 -0.795 0.000 1.140 1 M CA 0.000 54.794 55.300 -0.844 0.000 0.988 1 M CB 0.000 31.668 32.600 -1.554 0.000 1.302 2 N N 1.821 120.160 118.700 -0.602 0.000 2.774 2 N HA 0.482 5.221 4.740 -0.001 0.000 0.264 2 N C -0.077 175.301 175.510 -0.220 0.000 1.415 2 N CA -0.832 52.057 53.050 -0.268 0.000 0.815 2 N CB 0.538 38.992 38.487 -0.056 0.000 1.514 2 N HN 0.640 nan 8.380 nan 0.000 0.523 3 I N -0.245 120.276 120.570 -0.081 0.000 2.194 3 I HA -0.115 4.054 4.170 -0.001 0.000 0.246 3 I C 1.148 177.092 176.117 -0.289 0.000 1.093 3 I CA 1.546 62.731 61.300 -0.192 0.000 1.355 3 I CB -0.494 37.344 38.000 -0.270 0.000 1.046 3 I HN 0.619 nan 8.210 nan 0.000 0.413 4 F N 0.763 120.618 119.950 -0.159 0.000 2.146 4 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 4 F C 2.508 178.328 175.800 0.034 0.000 1.096 4 F CA 1.754 59.689 58.000 -0.110 0.000 1.275 4 F CB -0.750 38.153 39.000 -0.163 0.000 1.008 4 F HN 0.107 nan 8.300 nan 0.000 0.480 5 E N -0.189 120.063 120.200 0.086 0.000 2.106 5 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 5 E C 2.216 178.758 176.600 -0.096 0.000 0.984 5 E CA 1.104 57.495 56.400 -0.016 0.000 0.806 5 E CB -0.237 29.380 29.700 -0.138 0.000 0.750 5 E HN 0.403 nan 8.360 nan 0.000 0.458 6 M N 0.626 120.085 119.600 -0.234 0.000 2.067 6 M HA -0.194 4.285 4.480 -0.001 0.000 0.260 6 M C 2.128 178.349 176.300 -0.132 0.000 1.069 6 M CA 1.563 56.645 55.300 -0.364 0.000 1.117 6 M CB -0.036 32.309 32.600 -0.426 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.330 120.842 121.223 -0.085 0.000 2.131 7 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 7 L C 2.577 179.430 176.870 -0.028 0.000 1.092 7 L CA 1.048 55.849 54.840 -0.065 0.000 0.759 7 L CB -0.606 41.342 42.059 -0.184 0.000 0.903 7 L HN 0.331 nan 8.230 nan 0.000 0.435 8 R N 0.773 121.298 120.500 0.042 0.000 2.115 8 R HA -0.120 4.220 4.340 -0.001 0.000 0.230 8 R C 1.983 178.275 176.300 -0.012 0.000 1.111 8 R CA 1.495 57.567 56.100 -0.047 0.000 0.976 8 R CB -0.438 29.885 30.300 0.039 0.000 0.870 8 R HN 0.285 nan 8.270 nan 0.000 0.445 9 I N 0.339 120.935 120.570 0.044 0.000 2.286 9 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 9 I C 1.382 177.558 176.117 0.099 0.000 1.104 9 I CA 1.427 62.782 61.300 0.091 0.000 1.397 9 I CB -0.248 37.867 38.000 0.192 0.000 1.072 9 I HN 0.167 nan 8.210 nan 0.000 0.417 10 D N 0.428 120.908 120.400 0.134 0.000 2.144 10 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 10 D C 2.055 178.408 176.300 0.089 0.000 0.978 10 D CA 1.096 55.174 54.000 0.131 0.000 0.833 10 D CB -0.031 40.880 40.800 0.185 0.000 0.961 10 D HN 0.335 nan 8.370 nan 0.000 0.470 11 E N -0.156 120.077 120.200 0.054 0.000 2.340 11 E HA 0.240 4.589 4.350 -0.001 0.000 0.198 11 E C 1.315 177.924 176.600 0.014 0.000 0.961 11 E CA 0.474 56.917 56.400 0.072 0.000 0.905 11 E CB 0.846 30.591 29.700 0.075 0.000 0.884 11 E HN 0.184 nan 8.360 nan 0.000 0.491 12 G N 1.585 110.364 108.800 -0.034 0.000 2.782 12 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.228 12 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.228 12 G C -1.045 173.801 174.900 -0.089 0.000 1.372 12 G CA -0.175 44.886 45.100 -0.065 0.000 0.862 12 G HN 0.158 nan 8.290 nan 0.000 0.547 13 L N -0.038 121.129 121.223 -0.093 0.000 2.439 13 L HA 0.869 5.208 4.340 -0.001 0.000 0.270 13 L C -0.086 176.738 176.870 -0.077 0.000 0.972 13 L CA -0.714 54.083 54.840 -0.072 0.000 0.836 13 L CB 1.681 43.704 42.059 -0.059 0.000 1.255 13 L HN 0.778 nan 8.230 nan 0.000 0.404 14 R N 5.577 126.053 120.500 -0.040 0.000 2.532 14 R HA 0.477 4.816 4.340 -0.001 0.000 0.297 14 R C -0.033 176.315 176.300 0.079 0.000 0.984 14 R CA -0.674 55.401 56.100 -0.041 0.000 0.884 14 R CB 1.867 32.018 30.300 -0.249 0.000 1.182 14 R HN 0.733 nan 8.270 nan 0.000 0.442 15 L N 1.379 122.635 121.223 0.055 0.000 2.592 15 L HA 0.191 4.531 4.340 -0.001 0.000 0.227 15 L C 0.467 177.386 176.870 0.082 0.000 1.127 15 L CA 0.435 55.313 54.840 0.065 0.000 0.884 15 L CB -0.144 41.936 42.059 0.035 0.000 1.065 15 L HN 0.320 nan 8.230 nan 0.000 0.457 16 K N 0.655 121.124 120.400 0.115 0.000 2.318 16 K HA 0.463 4.782 4.320 -0.001 0.000 0.249 16 K C -0.311 176.410 176.600 0.201 0.000 0.942 16 K CA -0.609 55.750 56.287 0.119 0.000 0.808 16 K CB 1.630 34.182 32.500 0.088 0.000 1.189 16 K HN -0.133 nan 8.250 nan 0.000 0.428 17 I N 5.021 125.677 120.570 0.142 0.000 2.845 17 I HA -0.036 4.133 4.170 -0.001 0.000 0.296 17 I C -0.147 176.124 176.117 0.257 0.000 1.216 17 I CA 0.588 61.972 61.300 0.141 0.000 1.438 17 I CB -0.140 37.877 38.000 0.029 0.000 1.342 17 I HN 0.642 nan 8.210 nan 0.000 0.577 18 Y N 4.208 124.608 120.300 0.165 0.000 2.677 18 Y HA 0.647 5.196 4.550 -0.001 0.000 0.334 18 Y C -1.209 174.799 175.900 0.179 0.000 1.154 18 Y CA -1.555 56.637 58.100 0.153 0.000 1.070 18 Y CB 1.009 39.523 38.460 0.090 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.475 19 K N 2.257 122.772 120.400 0.192 0.000 2.185 19 K HA 0.213 4.532 4.320 -0.001 0.000 0.269 19 K C -0.909 175.751 176.600 0.100 0.000 0.987 19 K CA -0.867 55.414 56.287 -0.010 0.000 0.865 19 K CB 1.163 33.615 32.500 -0.080 0.000 1.090 19 K HN 0.837 nan 8.250 nan 0.000 0.450 20 D N 0.703 121.090 120.400 -0.022 0.000 2.414 20 D HA -0.075 4.565 4.640 -0.001 0.000 0.259 20 D C 1.166 177.488 176.300 0.038 0.000 1.269 20 D CA -0.153 53.903 54.000 0.094 0.000 1.028 20 D CB 0.135 40.978 40.800 0.071 0.000 1.093 20 D HN 0.576 nan 8.370 nan 0.000 0.545 21 T N -2.722 111.864 114.554 0.054 0.000 2.849 21 T HA -0.167 4.182 4.350 -0.001 0.000 0.270 21 T C 1.100 175.751 174.700 -0.081 0.000 1.066 21 T CA 1.039 63.141 62.100 0.004 0.000 1.130 21 T CB -0.296 68.588 68.868 0.026 0.000 0.864 21 T HN 0.447 nan 8.240 nan 0.000 0.481 22 E N 1.010 121.114 120.200 -0.159 0.000 2.489 22 E HA 0.243 4.593 4.350 -0.001 0.000 0.193 22 E C 1.570 177.814 176.600 -0.594 0.000 1.057 22 E CA 0.524 56.704 56.400 -0.366 0.000 0.866 22 E CB 0.052 29.453 29.700 -0.499 0.000 0.916 22 E HN 0.774 nan 8.360 nan 0.000 0.500 23 G N 1.157 109.714 108.800 -0.405 0.000 2.141 23 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.242 23 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.242 23 G C -0.096 174.575 174.900 -0.382 0.000 0.982 23 G CA -0.054 44.827 45.100 -0.366 0.000 0.662 23 G HN 0.301 nan 8.290 nan 0.000 0.527 24 Y N -0.702 119.485 120.300 -0.188 0.000 2.352 24 Y HA 0.562 5.111 4.550 -0.001 0.000 0.326 24 Y C 0.962 176.708 175.900 -0.256 0.000 1.166 24 Y CA -1.406 56.554 58.100 -0.232 0.000 1.182 24 Y CB 0.843 39.228 38.460 -0.124 0.000 1.216 24 Y HN 0.151 nan 8.280 nan 0.000 0.474 25 Y N 1.880 122.223 120.300 0.072 0.000 2.605 25 Y HA 0.120 4.669 4.550 -0.001 0.000 0.336 25 Y C 0.395 176.204 175.900 -0.152 0.000 1.111 25 Y CA 0.187 58.249 58.100 -0.063 0.000 1.422 25 Y CB 0.331 38.776 38.460 -0.025 0.000 1.193 25 Y HN 0.543 nan 8.280 nan 0.000 0.526 26 T N 4.826 119.269 114.554 -0.186 0.000 2.865 26 T HA 0.693 5.042 4.350 -0.001 0.000 0.294 26 T C -1.181 173.313 174.700 -0.343 0.000 1.119 26 T CA -0.746 61.148 62.100 -0.342 0.000 1.007 26 T CB 2.227 70.710 68.868 -0.641 0.000 1.225 26 T HN 0.530 nan 8.240 nan 0.000 0.515 27 I N -0.670 119.878 120.570 -0.037 0.000 3.093 27 I HA 0.569 4.738 4.170 -0.001 0.000 0.308 27 I C 0.561 176.849 176.117 0.286 0.000 1.303 27 I CA 0.286 61.698 61.300 0.186 0.000 0.975 27 I CB 1.599 39.681 38.000 0.137 0.000 1.286 27 I HN 0.913 nan 8.210 nan 0.000 0.459 28 G N 4.150 113.109 108.800 0.265 0.000 2.556 28 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.283 28 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.283 28 G C -0.133 174.857 174.900 0.149 0.000 1.177 28 G CA 0.384 45.586 45.100 0.170 0.000 0.978 28 G HN 0.743 nan 8.290 nan 0.000 0.554 29 I N 2.653 123.261 120.570 0.064 0.000 2.325 29 I HA 0.489 4.658 4.170 -0.001 0.000 0.285 29 I C 1.393 177.610 176.117 0.166 0.000 1.128 29 I CA 0.881 62.133 61.300 -0.079 0.000 1.261 29 I CB 0.313 37.910 38.000 -0.671 0.000 1.529 29 I HN 1.802 nan 8.210 nan 0.000 0.557 30 G N 2.635 111.607 108.800 0.287 0.000 2.198 30 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.260 30 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.260 30 G C 0.194 175.226 174.900 0.220 0.000 1.025 30 G CA 0.024 45.327 45.100 0.338 0.000 0.769 30 G HN 0.736 nan 8.290 nan 0.000 0.507 31 H N -0.297 118.849 119.070 0.127 0.000 3.004 31 H HA 0.504 5.059 4.556 -0.001 0.000 0.267 31 H C 0.776 176.093 175.328 -0.019 0.000 1.165 31 H CA -0.768 55.305 56.048 0.041 0.000 1.450 31 H CB 0.290 30.099 29.762 0.078 0.000 1.488 31 H HN 0.382 nan 8.280 nan 0.000 0.478 32 L N 5.507 126.481 121.223 -0.416 0.000 2.499 32 L HA 0.022 4.361 4.340 -0.001 0.000 0.273 32 L C -0.123 176.564 176.870 -0.306 0.000 1.195 32 L CA 0.548 55.212 54.840 -0.293 0.000 0.882 32 L CB 0.270 42.174 42.059 -0.257 0.000 1.133 32 L HN 0.856 nan 8.230 nan 0.000 0.483 33 L N 2.990 124.151 121.223 -0.104 0.000 2.269 33 L HA 0.257 4.597 4.340 -0.001 0.000 0.200 33 L C 0.814 177.658 176.870 -0.043 0.000 1.069 33 L CA 0.704 55.531 54.840 -0.021 0.000 0.804 33 L CB -0.040 42.050 42.059 0.052 0.000 0.987 33 L HN 0.785 nan 8.230 nan 0.000 0.468 34 T N -1.694 112.838 114.554 -0.037 0.000 2.886 34 T HA 0.220 4.570 4.350 -0.001 0.000 0.330 34 T C -0.343 174.263 174.700 -0.156 0.000 1.488 34 T CA -0.644 61.416 62.100 -0.066 0.000 1.054 34 T CB 1.608 70.484 68.868 0.014 0.000 1.348 34 T HN -0.010 nan 8.240 nan 0.000 0.489 35 K N 1.258 121.477 120.400 -0.301 0.000 2.404 35 K HA 0.172 4.491 4.320 -0.001 0.000 0.194 35 K C 0.956 177.480 176.600 -0.125 0.000 1.023 35 K CA -0.074 55.873 56.287 -0.567 0.000 1.094 35 K CB 0.337 32.403 32.500 -0.723 0.000 0.841 35 K HN 0.510 nan 8.250 nan 0.000 0.523 36 S N 1.775 117.468 115.700 -0.012 0.000 2.576 36 S HA 0.127 4.596 4.470 -0.001 0.000 0.276 36 S C -1.762 172.943 174.600 0.175 0.000 1.339 36 S CA -1.299 56.944 58.200 0.072 0.000 1.039 36 S CB 0.845 64.078 63.200 0.054 0.000 0.902 36 S HN -0.088 nan 8.310 nan 0.000 0.516 37 P HA 0.085 nan 4.420 nan 0.000 0.237 37 P C 0.162 177.642 177.300 0.300 0.000 1.178 37 P CA 0.310 63.517 63.100 0.178 0.000 0.766 37 P CB -0.057 31.703 31.700 0.100 0.000 0.876 38 S N 0.352 116.190 115.700 0.230 0.000 2.465 38 S HA 0.184 4.653 4.470 -0.001 0.000 0.279 38 S C 1.023 175.644 174.600 0.034 0.000 1.201 38 S CA -0.712 57.576 58.200 0.146 0.000 1.053 38 S CB 0.133 63.370 63.200 0.062 0.000 0.953 38 S HN -0.111 nan 8.310 nan 0.000 0.488 39 L N 5.944 127.110 121.223 -0.094 0.000 2.265 39 L HA 0.010 4.349 4.340 -0.001 0.000 0.215 39 L C 1.796 178.490 176.870 -0.295 0.000 1.117 39 L CA 1.743 56.286 54.840 -0.494 0.000 0.782 39 L CB -0.572 41.305 42.059 -0.302 0.000 0.914 39 L HN 0.660 nan 8.230 nan 0.000 0.441 40 N N 0.113 118.733 118.700 -0.134 0.000 2.171 40 N HA -0.064 4.676 4.740 -0.001 0.000 0.184 40 N C 1.852 177.315 175.510 -0.078 0.000 1.021 40 N CA 1.417 54.414 53.050 -0.087 0.000 0.854 40 N CB -0.291 38.170 38.487 -0.042 0.000 0.994 40 N HN 0.507 nan 8.380 nan 0.000 0.426 41 A N 1.017 123.803 122.820 -0.057 0.000 1.933 41 A HA 0.013 4.332 4.320 -0.001 0.000 0.218 41 A C 2.332 179.882 177.584 -0.056 0.000 1.175 41 A CA 1.847 53.864 52.037 -0.033 0.000 0.628 41 A CB -0.621 18.381 19.000 0.004 0.000 0.814 41 A HN 0.320 nan 8.150 nan 0.000 0.444 42 A N -0.290 122.454 122.820 -0.126 0.000 1.898 42 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 42 A C 2.081 179.591 177.584 -0.125 0.000 1.181 42 A CA 1.753 53.698 52.037 -0.153 0.000 0.620 42 A CB -0.368 18.380 19.000 -0.419 0.000 0.819 42 A HN 0.498 nan 8.150 nan 0.000 0.442 43 K N -0.341 119.972 120.400 -0.145 0.000 2.211 43 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 43 K C 2.360 178.929 176.600 -0.051 0.000 1.050 43 K CA 1.227 57.459 56.287 -0.091 0.000 0.945 43 K CB -0.116 32.330 32.500 -0.089 0.000 0.732 43 K HN 0.457 nan 8.250 nan 0.000 0.451 44 S N 0.639 116.310 115.700 -0.047 0.000 2.371 44 S HA -0.108 4.361 4.470 -0.001 0.000 0.224 44 S C 1.754 176.344 174.600 -0.015 0.000 1.029 44 S CA 0.943 59.127 58.200 -0.027 0.000 0.978 44 S CB -0.036 63.150 63.200 -0.025 0.000 0.833 44 S HN 0.178 nan 8.310 nan 0.000 0.466 45 E N 1.067 121.259 120.200 -0.013 0.000 2.077 45 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 45 E C 2.089 178.700 176.600 0.018 0.000 0.989 45 E CA 0.933 57.337 56.400 0.006 0.000 0.800 45 E CB -0.683 29.024 29.700 0.012 0.000 0.746 45 E HN 0.478 nan 8.360 nan 0.000 0.452 46 L N 1.899 123.128 121.223 0.009 0.000 2.012 46 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 46 L C 1.560 178.430 176.870 -0.001 0.000 1.073 46 L CA 1.975 56.822 54.840 0.011 0.000 0.748 46 L CB -0.476 41.584 42.059 0.002 0.000 0.891 46 L HN -0.066 nan 8.230 nan 0.000 0.431 47 D N -0.516 119.880 120.400 -0.007 0.000 2.178 47 D HA -0.212 4.428 4.640 -0.001 0.000 0.201 47 D C 2.113 178.410 176.300 -0.005 0.000 0.980 47 D CA 1.292 55.288 54.000 -0.007 0.000 0.842 47 D CB -0.086 40.708 40.800 -0.010 0.000 0.948 47 D HN 0.461 nan 8.370 nan 0.000 0.472 48 K N 0.699 121.098 120.400 -0.001 0.000 2.097 48 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 48 K C 1.931 178.533 176.600 0.003 0.000 1.050 48 K CA 1.129 57.417 56.287 0.002 0.000 0.938 48 K CB 0.041 32.544 32.500 0.005 0.000 0.718 48 K HN 0.006 nan 8.250 nan 0.000 0.442 49 A N 1.032 123.855 122.820 0.004 0.000 1.929 49 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 49 A C 1.911 179.477 177.584 -0.030 0.000 1.176 49 A CA 0.966 52.997 52.037 -0.010 0.000 0.628 49 A CB -0.201 18.791 19.000 -0.014 0.000 0.816 49 A HN 0.297 nan 8.150 nan 0.000 0.444 50 I N -1.620 118.935 120.570 -0.024 0.000 3.035 50 I HA 0.129 4.298 4.170 -0.001 0.000 0.271 50 I C 1.771 177.881 176.117 -0.012 0.000 1.190 50 I CA 1.357 62.644 61.300 -0.021 0.000 1.472 50 I CB -1.302 36.688 38.000 -0.018 0.000 1.116 50 I HN 0.505 nan 8.210 nan 0.000 0.443 51 G N 2.840 111.635 108.800 -0.008 0.000 2.149 51 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.235 51 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.235 51 G C 0.376 175.273 174.900 -0.005 0.000 1.018 51 G CA 0.494 45.591 45.100 -0.005 0.000 0.728 51 G HN 0.592 nan 8.290 nan 0.000 0.508 52 R N -1.876 118.621 120.500 -0.005 0.000 2.752 52 R HA 0.571 4.910 4.340 -0.001 0.000 0.271 52 R C -1.194 175.103 176.300 -0.005 0.000 1.026 52 R CA -1.010 55.087 56.100 -0.004 0.000 0.901 52 R CB 0.333 30.631 30.300 -0.003 0.000 1.243 52 R HN -0.011 nan 8.270 nan 0.000 0.463 53 N N 0.125 118.822 118.700 -0.005 0.000 2.402 53 N HA 0.202 4.941 4.740 -0.001 0.000 0.252 53 N C -0.252 175.255 175.510 -0.005 0.000 1.118 53 N CA -0.283 52.764 53.050 -0.006 0.000 0.945 53 N CB 0.760 39.244 38.487 -0.005 0.000 1.147 53 N HN 0.527 nan 8.380 nan 0.000 0.495 54 C N 1.356 120.653 119.300 -0.006 0.000 2.674 54 C HA 0.246 4.705 4.460 -0.001 0.000 0.276 54 C C 1.079 176.067 174.990 -0.003 0.000 1.300 54 C CA -0.392 58.624 59.018 -0.003 0.000 1.732 54 C CB -1.458 26.281 27.740 -0.001 0.000 2.076 54 C HN 0.941 nan 8.230 nan 0.000 0.548 55 N N 0.188 118.883 118.700 -0.009 0.000 2.740 55 N HA -0.131 4.608 4.740 -0.001 0.000 0.248 55 N C 0.742 176.246 175.510 -0.009 0.000 1.062 55 N CA 1.393 54.436 53.050 -0.010 0.000 0.704 55 N CB -1.320 37.164 38.487 -0.005 0.000 0.968 55 N HN 0.922 nan 8.380 nan 0.000 0.547 56 G N -2.729 106.063 108.800 -0.013 0.000 2.168 56 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.263 56 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.263 56 G C -0.022 174.888 174.900 0.016 0.000 0.977 56 G CA 0.526 45.621 45.100 -0.008 0.000 0.659 56 G HN 0.964 nan 8.290 nan 0.000 0.533 57 V N 1.453 121.376 119.914 0.016 0.000 2.789 57 V HA 0.809 4.928 4.120 -0.001 0.000 0.311 57 V C 0.347 176.454 176.094 0.022 0.000 1.073 57 V CA -0.380 61.935 62.300 0.026 0.000 0.921 57 V CB 2.081 33.916 31.823 0.021 0.000 1.009 57 V HN 0.792 nan 8.190 nan 0.000 0.426 58 I N 0.588 121.176 120.570 0.029 0.000 3.042 58 I HA 0.877 5.046 4.170 -0.001 0.000 0.310 58 I C 0.140 176.271 176.117 0.023 0.000 1.117 58 I CA -0.583 60.731 61.300 0.023 0.000 1.003 58 I CB 2.581 40.596 38.000 0.025 0.000 1.228 58 I HN 0.678 nan 8.210 nan 0.000 0.443 59 T N -0.614 113.951 114.554 0.018 0.000 2.881 59 T HA 0.315 4.665 4.350 -0.001 0.000 0.278 59 T C 0.791 175.504 174.700 0.021 0.000 0.982 59 T CA -0.429 61.680 62.100 0.016 0.000 0.989 59 T CB 1.733 70.608 68.868 0.012 0.000 1.058 59 T HN 0.893 nan 8.240 nan 0.000 0.529 60 K N 0.418 120.829 120.400 0.018 0.000 2.032 60 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 60 K C 1.710 178.328 176.600 0.030 0.000 1.048 60 K CA 2.221 58.521 56.287 0.022 0.000 0.927 60 K CB -0.511 31.997 32.500 0.015 0.000 0.712 60 K HN 0.731 nan 8.250 nan 0.000 0.441 61 D N 0.156 120.570 120.400 0.022 0.000 2.116 61 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 61 D C 1.723 178.041 176.300 0.030 0.000 0.998 61 D CA 1.668 55.682 54.000 0.022 0.000 0.836 61 D CB 0.088 40.895 40.800 0.012 0.000 0.951 61 D HN 0.335 nan 8.370 nan 0.000 0.449 62 E N -0.026 120.188 120.200 0.024 0.000 2.077 62 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 62 E C 2.151 178.771 176.600 0.033 0.000 0.989 62 E CA 0.878 57.290 56.400 0.020 0.000 0.800 62 E CB -0.100 29.606 29.700 0.011 0.000 0.746 62 E HN 0.266 nan 8.360 nan 0.000 0.452 63 A N 1.311 124.158 122.820 0.046 0.000 1.908 63 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 63 A C 1.917 179.577 177.584 0.127 0.000 1.181 63 A CA 1.622 53.700 52.037 0.068 0.000 0.627 63 A CB -0.420 18.613 19.000 0.056 0.000 0.818 63 A HN 0.162 nan 8.150 nan 0.000 0.445 64 E N -0.719 119.558 120.200 0.128 0.000 2.150 64 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 64 E C 2.052 178.767 176.600 0.191 0.000 0.985 64 E CA 1.197 57.719 56.400 0.203 0.000 0.814 64 E CB -0.057 29.722 29.700 0.132 0.000 0.752 64 E HN 0.688 nan 8.360 nan 0.000 0.466 65 K N 0.997 121.464 120.400 0.112 0.000 2.025 65 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 65 K C 2.044 178.710 176.600 0.109 0.000 1.049 65 K CA 0.921 57.258 56.287 0.083 0.000 0.933 65 K CB -0.052 32.471 32.500 0.039 0.000 0.714 65 K HN 0.069 nan 8.250 nan 0.000 0.438 66 L N 0.344 121.621 121.223 0.089 0.000 2.042 66 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 66 L C 2.445 179.480 176.870 0.276 0.000 1.076 66 L CA 1.536 56.411 54.840 0.058 0.000 0.749 66 L CB -0.480 41.510 42.059 -0.115 0.000 0.893 66 L HN 0.288 nan 8.230 nan 0.000 0.432 67 F N 0.975 121.026 119.950 0.169 0.000 2.102 67 F HA -0.271 4.256 4.527 -0.001 0.000 0.298 67 F C 2.246 178.242 175.800 0.327 0.000 1.105 67 F CA 1.708 59.877 58.000 0.282 0.000 1.239 67 F CB -0.071 39.082 39.000 0.254 0.000 0.991 67 F HN 0.154 nan 8.300 nan 0.000 0.474 68 N N -0.042 118.821 118.700 0.272 0.000 2.069 68 N HA -0.264 4.475 4.740 -0.001 0.000 0.191 68 N C 1.659 177.265 175.510 0.161 0.000 1.031 68 N CA 1.784 54.947 53.050 0.188 0.000 0.852 68 N CB -0.226 38.312 38.487 0.085 0.000 1.018 68 N HN 0.464 nan 8.380 nan 0.000 0.423 69 Q N 0.395 120.287 119.800 0.153 0.000 2.084 69 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 69 Q C 1.110 177.198 176.000 0.146 0.000 0.978 69 Q CA 1.140 57.017 55.803 0.122 0.000 0.844 69 Q CB 0.010 28.807 28.738 0.099 0.000 0.898 69 Q HN 0.420 nan 8.270 nan 0.000 0.426 70 D N 0.103 120.644 120.400 0.235 0.000 2.117 70 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 70 D C 2.020 178.474 176.300 0.257 0.000 0.987 70 D CA 0.900 55.055 54.000 0.258 0.000 0.829 70 D CB -0.180 40.832 40.800 0.352 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.460 71 V N 1.071 121.104 119.914 0.197 0.000 2.295 71 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 71 V C 2.145 178.237 176.094 -0.003 0.000 1.049 71 V CA 1.883 64.175 62.300 -0.014 0.000 1.024 71 V CB -0.492 31.001 31.823 -0.549 0.000 0.648 71 V HN 0.090 nan 8.190 nan 0.000 0.447 72 D N 0.241 120.661 120.400 0.034 0.000 2.104 72 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 72 D C 2.110 178.422 176.300 0.019 0.000 0.994 72 D CA 1.614 55.633 54.000 0.033 0.000 0.830 72 D CB -0.165 40.668 40.800 0.055 0.000 0.959 72 D HN 0.374 nan 8.370 nan 0.000 0.452 73 A N 0.293 123.135 122.820 0.036 0.000 1.930 73 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 73 A C 2.336 179.921 177.584 0.002 0.000 1.175 73 A CA 2.041 54.089 52.037 0.018 0.000 0.627 73 A CB -0.999 18.017 19.000 0.027 0.000 0.815 73 A HN 0.327 nan 8.150 nan 0.000 0.443 74 A N -0.418 122.419 122.820 0.028 0.000 1.858 74 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 74 A C 2.236 179.800 177.584 -0.034 0.000 1.190 74 A CA 1.829 53.880 52.037 0.025 0.000 0.617 74 A CB -1.071 18.000 19.000 0.118 0.000 0.827 74 A HN 0.389 nan 8.150 nan 0.000 0.443 75 V N 0.144 120.028 119.914 -0.051 0.000 2.255 75 V HA -0.325 3.794 4.120 -0.001 0.000 0.247 75 V C 2.661 178.658 176.094 -0.161 0.000 1.051 75 V CA 2.449 64.672 62.300 -0.129 0.000 1.018 75 V CB -0.881 30.890 31.823 -0.086 0.000 0.641 75 V HN 0.537 nan 8.190 nan 0.000 0.445 76 R N 0.010 120.455 120.500 -0.091 0.000 2.105 76 R HA -0.120 4.219 4.340 -0.001 0.000 0.239 76 R C 2.446 178.698 176.300 -0.080 0.000 1.135 76 R CA 1.436 57.490 56.100 -0.077 0.000 0.967 76 R CB -0.801 29.475 30.300 -0.039 0.000 0.861 76 R HN 0.620 nan 8.270 nan 0.000 0.442 77 G N 0.967 109.724 108.800 -0.071 0.000 2.402 77 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.216 77 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.216 77 G C 1.431 176.280 174.900 -0.084 0.000 1.162 77 G CA 0.437 45.499 45.100 -0.063 0.000 0.777 77 G HN 0.156 nan 8.290 nan 0.000 0.539 78 I N 0.470 120.963 120.570 -0.129 0.000 2.226 78 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 78 I C 2.599 178.612 176.117 -0.174 0.000 1.100 78 I CA 0.738 61.940 61.300 -0.162 0.000 1.374 78 I CB -0.125 37.701 38.000 -0.289 0.000 1.057 78 I HN 0.115 nan 8.210 nan 0.000 0.413 79 L N -0.102 120.994 121.223 -0.211 0.000 2.191 79 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 79 L C 2.395 179.219 176.870 -0.077 0.000 1.103 79 L CA 1.165 55.912 54.840 -0.155 0.000 0.769 79 L CB -0.489 41.479 42.059 -0.152 0.000 0.908 79 L HN 0.178 nan 8.230 nan 0.000 0.438 80 R N -0.691 119.770 120.500 -0.067 0.000 2.280 80 R HA 0.062 4.401 4.340 -0.001 0.000 0.195 80 R C 0.631 176.912 176.300 -0.031 0.000 0.935 80 R CA -0.133 55.943 56.100 -0.040 0.000 1.033 80 R CB 0.064 30.343 30.300 -0.036 0.000 0.964 80 R HN 0.224 nan 8.270 nan 0.000 0.489 81 N N 0.547 119.226 118.700 -0.035 0.000 2.434 81 N HA 0.095 4.834 4.740 -0.001 0.000 0.272 81 N C 0.381 175.885 175.510 -0.010 0.000 1.040 81 N CA 0.069 53.106 53.050 -0.022 0.000 0.956 81 N CB 1.779 40.251 38.487 -0.025 0.000 1.108 81 N HN 0.013 nan 8.380 nan 0.000 0.481 82 A N 4.210 127.028 122.820 -0.004 0.000 2.019 82 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 82 A C 1.893 179.482 177.584 0.009 0.000 1.164 82 A CA 1.425 53.464 52.037 0.003 0.000 0.644 82 A CB 0.009 19.011 19.000 0.002 0.000 0.805 82 A HN 0.718 nan 8.150 nan 0.000 0.449 83 K N -0.764 119.642 120.400 0.009 0.000 2.211 83 K HA 0.283 4.602 4.320 -0.001 0.000 0.201 83 K C 1.634 178.248 176.600 0.023 0.000 1.052 83 K CA 0.501 56.798 56.287 0.016 0.000 0.973 83 K CB -0.076 32.434 32.500 0.016 0.000 0.766 83 K HN 0.456 nan 8.250 nan 0.000 0.466 84 L N 0.326 121.561 121.223 0.019 0.000 2.202 84 L HA 0.026 4.365 4.340 -0.001 0.000 0.205 84 L C 2.330 179.238 176.870 0.062 0.000 1.083 84 L CA 0.741 55.601 54.840 0.034 0.000 0.790 84 L CB -0.280 41.785 42.059 0.011 0.000 0.942 84 L HN 0.082 nan 8.230 nan 0.000 0.452 85 K N 0.728 121.149 120.400 0.035 0.000 2.044 85 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 85 K C -0.542 176.123 176.600 0.108 0.000 1.049 85 K CA 1.861 58.180 56.287 0.053 0.000 0.927 85 K CB -0.797 31.713 32.500 0.016 0.000 0.713 85 K HN 0.170 nan 8.250 nan 0.000 0.443 86 P HA -0.120 nan 4.420 nan 0.000 0.217 86 P C 1.484 178.837 177.300 0.088 0.000 1.150 86 P CA 1.033 64.175 63.100 0.070 0.000 0.832 86 P CB -0.024 31.702 31.700 0.042 0.000 0.787 87 V N -1.053 118.919 119.914 0.097 0.000 2.270 87 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 87 V C 2.474 178.659 176.094 0.153 0.000 1.043 87 V CA 1.760 64.124 62.300 0.105 0.000 1.014 87 V CB -1.635 30.241 31.823 0.090 0.000 0.645 87 V HN -0.012 nan 8.190 nan 0.000 0.447 88 Y N 1.568 121.899 120.300 0.051 0.000 2.114 88 Y HA -0.293 4.256 4.550 -0.003 0.000 0.282 88 Y C 2.420 178.351 175.900 0.051 0.000 1.165 88 Y CA 2.194 60.327 58.100 0.056 0.000 1.148 88 Y CB -0.304 38.179 38.460 0.038 0.000 0.972 88 Y HN 0.308 nan 8.280 nan 0.000 0.504 89 D N -0.810 119.731 120.400 0.234 0.000 2.218 89 D HA -0.161 4.479 4.640 -0.001 0.000 0.204 89 D C 2.333 178.661 176.300 0.047 0.000 0.976 89 D CA 1.559 55.635 54.000 0.127 0.000 0.853 89 D CB -0.438 40.436 40.800 0.123 0.000 0.939 89 D HN 0.497 nan 8.370 nan 0.000 0.481 90 S N -0.611 115.122 115.700 0.055 0.000 2.527 90 S HA 0.025 4.494 4.470 -0.001 0.000 0.222 90 S C 1.005 175.639 174.600 0.057 0.000 0.985 90 S CA -0.135 58.095 58.200 0.051 0.000 0.921 90 S CB -0.107 63.126 63.200 0.055 0.000 0.772 90 S HN 0.087 nan 8.310 nan 0.000 0.529 91 L N 2.499 123.731 121.223 0.015 0.000 2.421 91 L HA 0.410 4.749 4.340 -0.001 0.000 0.263 91 L C 0.290 177.123 176.870 -0.062 0.000 1.122 91 L CA -0.930 53.918 54.840 0.014 0.000 0.804 91 L CB 0.674 42.718 42.059 -0.026 0.000 1.150 91 L HN 0.337 nan 8.230 nan 0.000 0.457 92 D N 0.524 120.892 120.400 -0.053 0.000 2.384 92 D HA 0.223 4.862 4.640 -0.001 0.000 0.244 92 D C 0.901 177.107 176.300 -0.156 0.000 1.251 92 D CA -0.030 53.914 54.000 -0.094 0.000 0.961 92 D CB 0.869 41.611 40.800 -0.097 0.000 1.116 92 D HN 0.541 nan 8.370 nan 0.000 0.484 93 A N 0.279 123.022 122.820 -0.129 0.000 1.902 93 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 93 A C 2.163 179.651 177.584 -0.160 0.000 1.181 93 A CA 1.537 53.503 52.037 -0.118 0.000 0.623 93 A CB -1.051 17.925 19.000 -0.040 0.000 0.818 93 A HN 0.439 nan 8.150 nan 0.000 0.443 94 V N -0.042 119.720 119.914 -0.254 0.000 2.307 94 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 94 V C 2.589 178.376 176.094 -0.512 0.000 1.045 94 V CA 2.184 64.180 62.300 -0.508 0.000 1.024 94 V CB -0.842 30.524 31.823 -0.762 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.263 119.999 120.500 -0.397 0.000 2.120 95 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 95 R C 2.515 178.685 176.300 -0.217 0.000 1.123 95 R CA 1.233 57.146 56.100 -0.312 0.000 0.975 95 R CB -0.352 29.845 30.300 -0.172 0.000 0.866 95 R HN 0.474 nan 8.270 nan 0.000 0.446 96 R N -0.063 120.301 120.500 -0.226 0.000 2.105 96 R HA -0.140 4.200 4.340 -0.001 0.000 0.239 96 R C 2.381 178.622 176.300 -0.099 0.000 1.135 96 R CA 1.579 57.536 56.100 -0.239 0.000 0.967 96 R CB -0.430 29.591 30.300 -0.465 0.000 0.861 96 R HN 0.267 nan 8.270 nan 0.000 0.442 97 C N -0.130 119.083 119.300 -0.145 0.000 2.425 97 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 97 C C 2.896 177.784 174.990 -0.171 0.000 1.280 97 C CA 0.732 59.697 59.018 -0.089 0.000 1.744 97 C CB -0.957 26.799 27.740 0.026 0.000 1.989 97 C HN 0.602 nan 8.230 nan 0.000 0.491 98 A N -0.042 122.544 122.820 -0.390 0.000 1.933 98 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 98 A C 2.035 179.394 177.584 -0.375 0.000 1.175 98 A CA 1.649 53.309 52.037 -0.629 0.000 0.628 98 A CB -0.587 17.515 19.000 -1.497 0.000 0.814 98 A HN 0.508 nan 8.150 nan 0.000 0.444 99 L N -0.100 121.076 121.223 -0.078 0.000 2.056 99 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 99 L C 2.232 179.170 176.870 0.114 0.000 1.078 99 L CA 1.552 56.525 54.840 0.222 0.000 0.749 99 L CB -0.344 41.914 42.059 0.331 0.000 0.901 99 L HN 0.443 nan 8.230 nan 0.000 0.433 100 I N -0.482 120.145 120.570 0.094 0.000 2.226 100 I HA -0.337 3.833 4.170 -0.001 0.000 0.245 100 I C 2.257 178.413 176.117 0.065 0.000 1.100 100 I CA 1.781 63.127 61.300 0.076 0.000 1.374 100 I CB -0.566 37.466 38.000 0.053 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 0.940 119.652 118.700 0.020 0.000 2.069 101 N HA -0.217 4.523 4.740 -0.001 0.000 0.191 101 N C 2.048 177.631 175.510 0.122 0.000 1.031 101 N CA 1.573 54.656 53.050 0.054 0.000 0.852 101 N CB -0.045 38.463 38.487 0.035 0.000 1.018 101 N HN 0.169 nan 8.380 nan 0.000 0.423 102 M N -0.335 119.288 119.600 0.040 0.000 2.108 102 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 102 M C 2.034 178.289 176.300 -0.075 0.000 1.066 102 M CA 1.170 56.406 55.300 -0.106 0.000 1.107 102 M CB -0.274 32.134 32.600 -0.321 0.000 1.356 102 M HN 0.087 nan 8.290 nan 0.000 0.406 103 V N -0.182 119.726 119.914 -0.010 0.000 2.407 103 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 103 V C 2.124 178.263 176.094 0.075 0.000 1.055 103 V CA 1.816 64.119 62.300 0.005 0.000 1.049 103 V CB -0.790 31.041 31.823 0.013 0.000 0.662 103 V HN 0.374 nan 8.190 nan 0.000 0.455 104 F N 0.527 120.470 119.950 -0.011 0.000 2.171 104 F HA -0.204 4.322 4.527 -0.002 0.000 0.300 104 F C 2.517 178.342 175.800 0.041 0.000 1.090 104 F CA 2.248 60.263 58.000 0.025 0.000 1.293 104 F CB -0.119 38.913 39.000 0.054 0.000 1.013 104 F HN 0.117 nan 8.300 nan 0.000 0.486 105 Q N -0.036 119.938 119.800 0.290 0.000 2.049 105 Q HA -0.165 4.174 4.340 -0.001 0.000 0.198 105 Q C 2.051 178.100 176.000 0.082 0.000 0.971 105 Q CA 1.845 57.779 55.803 0.218 0.000 0.833 105 Q CB -0.070 28.827 28.738 0.265 0.000 0.896 105 Q HN 0.615 nan 8.270 nan 0.000 0.434 106 M N -2.037 117.572 119.600 0.016 0.000 2.313 106 M HA 0.355 4.834 4.480 -0.001 0.000 0.273 106 M C 0.283 176.563 176.300 -0.033 0.000 1.049 106 M CA 0.637 55.930 55.300 -0.013 0.000 1.004 106 M CB 1.285 33.850 32.600 -0.058 0.000 1.461 106 M HN 0.116 nan 8.290 nan 0.000 0.514 107 G N 1.917 110.687 108.800 -0.051 0.000 2.731 107 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.686 107 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.686 107 G C -0.085 174.787 174.900 -0.046 0.000 1.395 107 G CA 0.103 45.171 45.100 -0.053 0.000 0.870 107 G HN 0.585 nan 8.290 nan 0.000 0.591 108 E N -0.288 119.888 120.200 -0.040 0.000 2.070 108 E HA -0.197 4.152 4.350 -0.001 0.000 0.197 108 E C 2.677 179.265 176.600 -0.018 0.000 1.004 108 E CA 2.254 58.634 56.400 -0.033 0.000 0.805 108 E CB -0.158 29.524 29.700 -0.031 0.000 0.744 108 E HN 0.667 nan 8.360 nan 0.000 0.451 109 T N -0.400 114.147 114.554 -0.010 0.000 2.708 109 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 109 T C 1.728 176.447 174.700 0.032 0.000 1.037 109 T CA 1.210 63.315 62.100 0.008 0.000 1.146 109 T CB -0.672 68.198 68.868 0.004 0.000 0.865 109 T HN 0.394 nan 8.240 nan 0.000 0.435 110 G N 1.081 109.898 108.800 0.029 0.000 2.446 110 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 110 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 110 G C 1.705 176.669 174.900 0.107 0.000 1.168 110 G CA 1.001 46.147 45.100 0.076 0.000 0.771 110 G HN 0.446 nan 8.290 nan 0.000 0.551 111 V N 1.539 121.424 119.914 -0.048 0.000 2.427 111 V HA -0.060 4.060 4.120 -0.001 0.000 0.248 111 V C 3.296 179.403 176.094 0.021 0.000 1.051 111 V CA 1.743 63.939 62.300 -0.174 0.000 1.048 111 V CB -0.792 30.887 31.823 -0.240 0.000 0.666 111 V HN 0.467 nan 8.190 nan 0.000 0.456 112 A N 0.725 123.566 122.820 0.035 0.000 2.076 112 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 112 A C 2.290 179.932 177.584 0.096 0.000 1.160 112 A CA 1.720 53.788 52.037 0.053 0.000 0.653 112 A CB -0.949 18.067 19.000 0.026 0.000 0.801 112 A HN 0.559 nan 8.150 nan 0.000 0.455 113 G N -1.829 107.062 108.800 0.152 0.000 2.598 113 G HA2 0.015 3.974 3.960 -0.001 0.000 0.215 113 G HA3 0.015 3.974 3.960 -0.001 0.000 0.215 113 G C 0.655 175.648 174.900 0.155 0.000 1.131 113 G CA 0.066 45.248 45.100 0.137 0.000 0.785 113 G HN 0.493 nan 8.290 nan 0.000 0.539 114 F N 2.139 122.068 119.950 -0.034 0.000 2.859 114 F HA 0.142 4.668 4.527 -0.003 0.000 0.315 114 F C 2.085 177.863 175.800 -0.036 0.000 1.207 114 F CA -0.529 57.450 58.000 -0.036 0.000 1.370 114 F CB -0.241 38.722 39.000 -0.062 0.000 1.314 114 F HN -0.039 nan 8.300 nan 0.000 0.555 115 T N -0.130 114.474 114.554 0.084 0.000 2.564 115 T HA -0.326 4.023 4.350 -0.001 0.000 0.264 115 T C 1.952 176.666 174.700 0.025 0.000 1.100 115 T CA 2.067 64.190 62.100 0.039 0.000 1.171 115 T CB -0.185 68.689 68.868 0.010 0.000 0.863 115 T HN 0.412 nan 8.240 nan 0.000 0.430 116 N N 0.967 119.673 118.700 0.009 0.000 2.084 116 N HA -0.049 4.690 4.740 -0.001 0.000 0.190 116 N C 2.231 177.744 175.510 0.004 0.000 1.030 116 N CA 1.320 54.369 53.050 -0.002 0.000 0.849 116 N CB -0.665 37.812 38.487 -0.017 0.000 1.012 116 N HN 0.328 nan 8.380 nan 0.000 0.423 117 S N 1.543 117.266 115.700 0.039 0.000 2.368 117 S HA 0.022 4.491 4.470 -0.001 0.000 0.225 117 S C 2.193 176.778 174.600 -0.025 0.000 1.030 117 S CA 0.595 58.813 58.200 0.030 0.000 0.999 117 S CB -0.310 62.958 63.200 0.115 0.000 0.844 117 S HN 0.241 nan 8.310 nan 0.000 0.459 118 L N 0.923 122.146 121.223 -0.000 0.000 2.042 118 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 118 L C 2.830 179.682 176.870 -0.030 0.000 1.076 118 L CA 1.383 56.210 54.840 -0.022 0.000 0.749 118 L CB -0.494 41.572 42.059 0.012 0.000 0.893 118 L HN 0.263 nan 8.230 nan 0.000 0.432 119 R N 0.118 120.603 120.500 -0.024 0.000 2.073 119 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 119 R C 2.392 178.653 176.300 -0.065 0.000 1.134 119 R CA 1.638 57.717 56.100 -0.036 0.000 0.952 119 R CB -0.159 30.124 30.300 -0.028 0.000 0.850 119 R HN 0.291 nan 8.270 nan 0.000 0.433 120 M N 0.356 119.915 119.600 -0.069 0.000 2.117 120 M HA -0.197 4.282 4.480 -0.001 0.000 0.262 120 M C 2.261 178.471 176.300 -0.149 0.000 1.065 120 M CA 1.607 56.845 55.300 -0.104 0.000 1.114 120 M CB -0.277 32.278 32.600 -0.075 0.000 1.361 120 M HN 0.163 nan 8.290 nan 0.000 0.408 121 L N -0.383 120.778 121.223 -0.102 0.000 2.017 121 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 121 L C 2.690 179.505 176.870 -0.092 0.000 1.073 121 L CA 1.436 56.244 54.840 -0.053 0.000 0.745 121 L CB -0.745 41.291 42.059 -0.038 0.000 0.894 121 L HN 0.395 nan 8.230 nan 0.000 0.432 122 Q N -0.117 119.643 119.800 -0.065 0.000 2.135 122 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 122 Q C 2.016 177.944 176.000 -0.120 0.000 0.981 122 Q CA 1.553 57.324 55.803 -0.053 0.000 0.856 122 Q CB 0.038 28.759 28.738 -0.029 0.000 0.902 122 Q HN 0.587 nan 8.270 nan 0.000 0.425 123 Q N -0.190 119.505 119.800 -0.174 0.000 2.444 123 Q HA -0.010 4.330 4.340 -0.001 0.000 0.206 123 Q C -0.373 175.403 176.000 -0.374 0.000 0.948 123 Q CA 0.208 55.884 55.803 -0.211 0.000 0.946 123 Q CB 0.346 28.981 28.738 -0.172 0.000 1.027 123 Q HN 0.189 nan 8.270 nan 0.000 0.513 124 K N 0.164 120.186 120.400 -0.629 0.000 3.129 124 K HA -0.207 4.112 4.320 -0.001 0.000 0.273 124 K C -0.666 175.137 176.600 -1.328 0.000 1.123 124 K CA 0.548 56.011 56.287 -1.373 0.000 0.800 124 K CB -1.445 30.480 32.500 -0.958 0.000 1.238 124 K HN 0.241 nan 8.250 nan 0.000 0.492 125 R N 0.513 120.554 120.500 -0.766 0.000 2.825 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.261 125 R C 0.698 176.852 176.300 -0.244 0.000 1.341 125 R CA -0.349 55.489 56.100 -0.437 0.000 1.353 125 R CB -0.153 30.004 30.300 -0.238 0.000 1.191 125 R HN 0.282 nan 8.270 nan 0.000 0.590 126 W N 0.928 122.226 121.300 -0.005 0.000 2.335 126 W HA -0.186 4.474 4.660 -0.000 0.000 0.311 126 W C 1.158 177.686 176.519 0.015 0.000 1.213 126 W CA 0.566 57.916 57.345 0.010 0.000 1.274 126 W CB -0.098 29.377 29.460 0.026 0.000 1.148 126 W HN 0.405 nan 8.180 nan 0.000 0.498 127 D N 0.217 120.747 120.400 0.217 0.000 2.117 127 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 127 D C 1.782 178.129 176.300 0.078 0.000 0.987 127 D CA 1.654 55.731 54.000 0.128 0.000 0.829 127 D CB -0.312 40.541 40.800 0.089 0.000 0.961 127 D HN 0.175 nan 8.370 nan 0.000 0.460 128 E N 0.507 120.731 120.200 0.040 0.000 2.072 128 E HA -0.022 4.327 4.350 -0.001 0.000 0.191 128 E C 2.015 178.630 176.600 0.024 0.000 0.985 128 E CA 1.093 57.501 56.400 0.013 0.000 0.801 128 E CB -0.290 29.398 29.700 -0.021 0.000 0.750 128 E HN 0.239 nan 8.360 nan 0.000 0.452 129 A N 1.157 124.000 122.820 0.038 0.000 1.933 129 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 129 A C 2.358 179.988 177.584 0.076 0.000 1.175 129 A CA 1.694 53.753 52.037 0.037 0.000 0.628 129 A CB -0.777 18.238 19.000 0.025 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 A N -0.611 122.278 122.820 0.115 0.000 1.898 130 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 130 A C 2.234 179.863 177.584 0.074 0.000 1.181 130 A CA 1.700 53.819 52.037 0.136 0.000 0.620 130 A CB -0.877 18.211 19.000 0.147 0.000 0.819 130 A HN 0.345 nan 8.150 nan 0.000 0.442 131 V N 1.072 121.010 119.914 0.041 0.000 2.261 131 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 131 V C 2.522 178.610 176.094 -0.009 0.000 1.047 131 V CA 2.200 64.498 62.300 -0.004 0.000 1.015 131 V CB -0.883 30.938 31.823 -0.004 0.000 0.642 131 V HN 0.747 nan 8.190 nan 0.000 0.446 132 N N 0.078 118.789 118.700 0.019 0.000 2.120 132 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 132 N C 1.908 177.465 175.510 0.078 0.000 1.024 132 N CA 1.488 54.553 53.050 0.025 0.000 0.852 132 N CB -0.103 38.400 38.487 0.026 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.844 122.161 121.223 0.156 0.000 2.127 133 L HA -0.133 4.207 4.340 -0.001 0.000 0.211 133 L C 2.486 179.567 176.870 0.352 0.000 1.089 133 L CA 1.143 56.196 54.840 0.354 0.000 0.757 133 L CB -0.347 41.975 42.059 0.438 0.000 0.899 133 L HN 0.190 nan 8.230 nan 0.000 0.434 134 A N -0.517 122.326 122.820 0.039 0.000 2.119 134 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 134 A C 1.331 178.759 177.584 -0.261 0.000 1.153 134 A CA 0.809 52.594 52.037 -0.421 0.000 0.692 134 A CB -0.243 18.294 19.000 -0.772 0.000 0.799 134 A HN 0.277 nan 8.150 nan 0.000 0.458 135 K N 1.729 122.094 120.400 -0.058 0.000 2.518 135 K HA 0.257 4.576 4.320 -0.001 0.000 0.244 135 K C -0.685 175.939 176.600 0.039 0.000 1.232 135 K CA 0.172 56.448 56.287 -0.017 0.000 1.189 135 K CB -0.066 32.415 32.500 -0.031 0.000 1.737 135 K HN 0.501 nan 8.250 nan 0.000 0.333 136 S N -1.162 114.623 115.700 0.142 0.000 2.570 136 S HA 0.288 4.758 4.470 -0.001 0.000 0.270 136 S C 0.546 175.298 174.600 0.254 0.000 1.149 136 S CA -1.176 57.131 58.200 0.177 0.000 0.837 136 S CB 2.017 65.444 63.200 0.378 0.000 1.124 136 S HN 0.471 nan 8.310 nan 0.000 0.465 137 R N -0.214 120.415 120.500 0.214 0.000 2.081 137 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 137 R C 1.858 178.345 176.300 0.311 0.000 1.131 137 R CA 2.006 58.233 56.100 0.212 0.000 0.960 137 R CB -0.495 29.905 30.300 0.166 0.000 0.856 137 R HN 0.786 nan 8.270 nan 0.000 0.436 138 W N 0.750 122.182 121.300 0.220 0.000 2.302 138 W HA -0.335 4.326 4.660 0.000 0.000 0.320 138 W C 1.899 178.544 176.519 0.210 0.000 1.241 138 W CA 2.140 59.629 57.345 0.239 0.000 1.264 138 W CB -0.974 28.703 29.460 0.362 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.299 121.639 120.300 0.066 0.000 2.200 139 Y HA -0.188 4.361 4.550 -0.001 0.000 0.290 139 Y C 2.222 178.048 175.900 -0.122 0.000 1.137 139 Y CA 2.674 60.639 58.100 -0.225 0.000 1.163 139 Y CB -0.941 37.488 38.460 -0.051 0.000 0.988 139 Y HN 0.007 nan 8.280 nan 0.000 0.518 140 N N -0.539 118.241 118.700 0.134 0.000 2.188 140 N HA -0.180 4.559 4.740 -0.001 0.000 0.184 140 N C 1.679 177.152 175.510 -0.062 0.000 1.018 140 N CA 1.389 54.460 53.050 0.035 0.000 0.858 140 N CB -0.096 38.458 38.487 0.111 0.000 0.989 140 N HN 0.312 nan 8.380 nan 0.000 0.426 141 Q N -0.433 119.352 119.800 -0.025 0.000 2.096 141 Q HA 0.037 4.376 4.340 -0.001 0.000 0.197 141 Q C 0.517 176.460 176.000 -0.095 0.000 0.964 141 Q CA 1.155 56.940 55.803 -0.030 0.000 0.838 141 Q CB -0.198 28.565 28.738 0.043 0.000 0.906 141 Q HN 0.458 nan 8.270 nan 0.000 0.444 142 T N -2.092 112.354 114.554 -0.180 0.000 3.504 142 T HA 0.301 4.651 4.350 -0.001 0.000 0.286 142 T C -2.305 172.151 174.700 -0.405 0.000 1.530 142 T CA -1.567 60.404 62.100 -0.215 0.000 1.652 142 T CB 1.297 70.096 68.868 -0.114 0.000 0.895 142 T HN -0.088 nan 8.240 nan 0.000 0.674 143 P HA -0.130 nan 4.420 nan 0.000 0.215 143 P C 1.149 178.156 177.300 -0.488 0.000 1.153 143 P CA 1.216 63.888 63.100 -0.712 0.000 0.853 143 P CB 0.087 31.400 31.700 -0.646 0.000 0.788 144 N N -0.479 118.043 118.700 -0.297 0.000 2.106 144 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 144 N C 2.128 177.524 175.510 -0.191 0.000 1.029 144 N CA 0.681 53.607 53.050 -0.207 0.000 0.848 144 N CB -0.362 38.038 38.487 -0.145 0.000 1.007 144 N HN 0.080 nan 8.380 nan 0.000 0.423 145 R N 1.198 121.595 120.500 -0.171 0.000 2.073 145 R HA -0.057 4.283 4.340 -0.001 0.000 0.234 145 R C 2.170 178.384 176.300 -0.142 0.000 1.134 145 R CA 1.373 57.415 56.100 -0.095 0.000 0.952 145 R CB -0.243 30.057 30.300 -0.001 0.000 0.850 145 R HN 0.171 nan 8.270 nan 0.000 0.433 146 A N 1.318 123.880 122.820 -0.430 0.000 1.908 146 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 146 A C 2.047 179.486 177.584 -0.242 0.000 1.181 146 A CA 1.774 53.352 52.037 -0.766 0.000 0.627 146 A CB -0.406 17.748 19.000 -1.410 0.000 0.818 146 A HN 0.383 nan 8.150 nan 0.000 0.445 147 K N -0.772 119.533 120.400 -0.158 0.000 2.097 147 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 147 K C 2.361 178.960 176.600 -0.002 0.000 1.049 147 K CA 1.380 57.667 56.287 0.001 0.000 0.933 147 K CB -0.167 32.313 32.500 -0.033 0.000 0.717 147 K HN 0.408 nan 8.250 nan 0.000 0.442 148 R N 0.272 120.729 120.500 -0.071 0.000 2.073 148 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 148 R C 2.293 178.635 176.300 0.071 0.000 1.134 148 R CA 1.436 57.458 56.100 -0.129 0.000 0.952 148 R CB -0.486 29.578 30.300 -0.395 0.000 0.850 148 R HN 0.026 nan 8.270 nan 0.000 0.433 149 V N 1.387 121.405 119.914 0.173 0.000 2.343 149 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 149 V C 2.290 178.513 176.094 0.214 0.000 1.051 149 V CA 1.701 64.138 62.300 0.229 0.000 1.036 149 V CB -0.400 31.678 31.823 0.425 0.000 0.654 149 V HN 0.266 nan 8.190 nan 0.000 0.451 150 I N -0.036 120.729 120.570 0.324 0.000 2.226 150 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 150 I C 2.552 178.811 176.117 0.236 0.000 1.100 150 I CA 1.875 63.402 61.300 0.378 0.000 1.374 150 I CB -0.531 37.656 38.000 0.313 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N -0.145 114.488 114.554 0.131 0.000 2.788 151 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 151 T C 1.865 176.575 174.700 0.017 0.000 1.044 151 T CA 1.933 64.073 62.100 0.067 0.000 1.139 151 T CB -0.290 68.597 68.868 0.031 0.000 0.867 151 T HN 0.393 nan 8.240 nan 0.000 0.454 152 T N 1.355 115.903 114.554 -0.010 0.000 2.746 152 T HA 0.006 4.356 4.350 -0.001 0.000 0.267 152 T C 1.582 176.145 174.700 -0.228 0.000 1.039 152 T CA 1.015 63.016 62.100 -0.166 0.000 1.142 152 T CB -0.491 68.253 68.868 -0.206 0.000 0.866 152 T HN 0.407 nan 8.240 nan 0.000 0.444 153 F N 0.824 120.709 119.950 -0.107 0.000 2.206 153 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 153 F C 2.810 178.475 175.800 -0.225 0.000 1.090 153 F CA 0.549 58.456 58.000 -0.155 0.000 1.323 153 F CB -0.048 38.969 39.000 0.029 0.000 1.028 153 F HN -0.052 nan 8.300 nan 0.000 0.492 154 R N 0.122 120.686 120.500 0.107 0.000 2.066 154 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 154 R C 2.243 178.472 176.300 -0.118 0.000 1.131 154 R CA 2.078 58.216 56.100 0.063 0.000 0.955 154 R CB -0.429 29.934 30.300 0.104 0.000 0.851 154 R HN 0.337 nan 8.270 nan 0.000 0.432 155 T N -4.533 109.928 114.554 -0.155 0.000 3.037 155 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 155 T C 1.263 175.782 174.700 -0.302 0.000 1.073 155 T CA 0.617 62.605 62.100 -0.187 0.000 1.091 155 T CB 0.702 69.508 68.868 -0.102 0.000 0.935 155 T HN 0.397 nan 8.240 nan 0.000 0.488 156 G N 0.599 109.165 108.800 -0.390 0.000 2.153 156 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.252 156 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.252 156 G C 0.155 174.818 174.900 -0.394 0.000 0.994 156 G CA 0.012 44.846 45.100 -0.444 0.000 0.698 156 G HN 0.795 nan 8.290 nan 0.000 0.521 157 C N -2.422 116.671 119.300 -0.344 0.000 2.913 157 C HA 0.690 5.149 4.460 -0.001 0.000 0.322 157 C C 0.874 175.708 174.990 -0.260 0.000 1.292 157 C CA -0.692 58.165 59.018 -0.268 0.000 1.649 157 C CB 1.171 28.853 27.740 -0.097 0.000 2.139 157 C HN 0.458 nan 8.230 nan 0.000 0.475 158 W N 0.522 121.823 121.300 0.003 0.000 3.325 158 W HA 0.128 4.788 4.660 -0.001 0.000 0.370 158 W C 1.109 177.684 176.519 0.094 0.000 1.169 158 W CA -0.242 57.138 57.345 0.059 0.000 1.874 158 W CB -0.058 29.419 29.460 0.028 0.000 1.076 158 W HN 0.716 nan 8.180 nan 0.000 0.684 159 D N 0.977 121.513 120.400 0.225 0.000 2.149 159 D HA -0.249 4.391 4.640 -0.001 0.000 0.194 159 D C 2.235 178.608 176.300 0.122 0.000 1.001 159 D CA 1.888 55.977 54.000 0.148 0.000 0.849 159 D CB -0.679 40.164 40.800 0.071 0.000 0.939 159 D HN 0.212 nan 8.370 nan 0.000 0.449 160 A N -0.408 122.473 122.820 0.102 0.000 2.076 160 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 160 A C 1.481 178.936 177.584 -0.214 0.000 1.160 160 A CA 1.103 53.097 52.037 -0.072 0.000 0.653 160 A CB -0.634 18.290 19.000 -0.126 0.000 0.801 160 A HN 0.320 nan 8.150 nan 0.000 0.455 161 Y N -1.392 118.977 120.300 0.115 0.000 2.444 161 Y HA 0.212 4.761 4.550 -0.001 0.000 0.249 161 Y C 1.738 177.664 175.900 0.043 0.000 1.134 161 Y CA 0.286 58.437 58.100 0.086 0.000 1.261 161 Y CB 0.445 38.980 38.460 0.125 0.000 1.143 161 Y HN 0.162 nan 8.280 nan 0.000 0.523 162 K N -0.116 120.385 120.400 0.169 0.000 2.444 162 K HA 0.019 4.338 4.320 -0.001 0.000 0.193 162 K C 0.940 177.571 176.600 0.051 0.000 1.024 162 K CA 0.154 56.500 56.287 0.098 0.000 1.077 162 K CB 0.151 32.711 32.500 0.099 0.000 0.833 162 K HN 0.189 nan 8.250 nan 0.000 0.517 163 N N 0.356 119.078 118.700 0.037 0.000 2.132 163 N HA -0.029 4.710 4.740 -0.001 0.000 0.187 163 N C 0.354 175.867 175.510 0.006 0.000 1.038 163 N CA 0.705 53.761 53.050 0.009 0.000 0.846 163 N CB 0.000 38.477 38.487 -0.018 0.000 1.012 163 N HN -0.059 nan 8.380 nan 0.000 0.429 164 L N 0.000 121.229 121.223 0.010 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.848 54.840 0.014 0.000 0.813 164 L CB 0.000 42.070 42.059 0.018 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502