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 1vg1_1_A DATA FIRST_RESID 5 DATA SEQUENCE KKVLLKVIIL GDSGVGKTSL MNQYVNKKFS XXXXXXXXAD FLTKEVMVDD DATA SEQUENCE RLVTMQIWDT XXXXXXXSLG VAFYRGADCC VLVFDVTAPN TFKTLDSWRD DATA SEQUENCE EFLIQASPRD PENFPFVVLG NKIDLENRQV ATKRAQAWCY SKNNIPYFET DATA SEQUENCE SAKEAINVEQ AFQTIARNAL KQETEVELYN E 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.605 176.600 0.008 0.000 0.988 5 K CA 0.000 56.291 56.287 0.007 0.000 0.838 5 K CB 0.000 32.503 32.500 0.004 0.000 1.064 6 K N 1.105 121.511 120.400 0.011 0.000 2.139 6 K HA 0.565 4.883 4.320 -0.004 0.000 0.243 6 K C -0.611 175.998 176.600 0.015 0.000 0.983 6 K CA -0.916 55.379 56.287 0.013 0.000 0.890 6 K CB 1.888 34.398 32.500 0.015 0.000 1.090 6 K HN 0.178 nan 8.250 nan 0.000 0.445 7 V N 3.445 123.369 119.914 0.017 0.000 2.311 7 V HA 0.207 4.325 4.120 -0.004 0.000 0.275 7 V C -0.798 175.310 176.094 0.024 0.000 1.022 7 V CA -0.753 61.558 62.300 0.019 0.000 0.830 7 V CB 0.808 32.642 31.823 0.018 0.000 1.012 7 V HN 0.456 nan 8.190 nan 0.000 0.452 8 L N 7.233 128.471 121.223 0.024 0.000 2.287 8 L HA 0.622 4.960 4.340 -0.004 0.000 0.287 8 L C -0.644 176.246 176.870 0.033 0.000 1.022 8 L CA 0.058 54.915 54.840 0.029 0.000 0.814 8 L CB 1.226 43.300 42.059 0.025 0.000 1.217 8 L HN 0.499 nan 8.230 nan 0.000 0.420 9 L N 5.314 126.563 121.223 0.044 0.000 2.305 9 L HA 0.520 4.858 4.340 -0.004 0.000 0.284 9 L C -0.187 176.728 176.870 0.075 0.000 1.013 9 L CA -0.688 54.181 54.840 0.048 0.000 0.819 9 L CB 1.505 43.591 42.059 0.046 0.000 1.227 9 L HN 0.584 nan 8.230 nan 0.000 0.417 10 K N 3.119 123.561 120.400 0.069 0.000 2.211 10 K HA 0.611 4.928 4.320 -0.004 0.000 0.275 10 K C -1.315 175.346 176.600 0.101 0.000 1.024 10 K CA -0.440 55.912 56.287 0.109 0.000 0.887 10 K CB 1.511 34.016 32.500 0.008 0.000 1.084 10 K HN 0.378 nan 8.250 nan 0.000 0.463 11 V N 6.571 126.602 119.914 0.196 0.000 2.656 11 V HA 0.458 4.575 4.120 -0.004 0.000 0.307 11 V C -0.221 176.004 176.094 0.217 0.000 1.051 11 V CA -0.894 61.498 62.300 0.154 0.000 0.893 11 V CB 1.638 33.563 31.823 0.170 0.000 0.999 11 V HN 0.765 nan 8.190 nan 0.000 0.426 12 I N 2.526 123.163 120.570 0.112 0.000 2.646 12 I HA 0.720 4.888 4.170 -0.004 0.000 0.299 12 I C -1.110 175.098 176.117 0.151 0.000 1.036 12 I CA -0.825 60.574 61.300 0.164 0.000 1.074 12 I CB 2.262 40.264 38.000 0.004 0.000 1.258 12 I HN 0.438 nan 8.210 nan 0.000 0.430 13 I N 5.817 126.508 120.570 0.201 0.000 2.406 13 I HA 0.483 4.650 4.170 -0.004 0.000 0.290 13 I C -0.573 175.582 176.117 0.062 0.000 0.999 13 I CA -0.543 60.830 61.300 0.122 0.000 1.124 13 I CB 1.881 39.970 38.000 0.148 0.000 1.289 13 I HN 0.455 nan 8.210 nan 0.000 0.441 14 L N 5.108 126.296 121.223 -0.058 0.000 2.323 14 L HA 1.000 5.337 4.340 -0.004 0.000 0.265 14 L C 0.132 176.602 176.870 -0.666 0.000 1.012 14 L CA -0.708 53.925 54.840 -0.343 0.000 0.820 14 L CB 2.180 44.133 42.059 -0.178 0.000 1.334 14 L HN 0.804 nan 8.230 nan 0.000 0.427 15 G N 0.106 108.063 108.800 -1.404 0.000 2.345 15 G HA2 0.092 4.049 3.960 -0.004 0.000 0.310 15 G HA3 0.092 4.049 3.960 -0.004 0.000 0.310 15 G C -1.929 172.638 174.900 -0.556 0.000 1.476 15 G CA -0.974 43.465 45.100 -1.102 0.000 0.978 15 G HN 0.428 nan 8.290 nan 0.000 0.656 16 D N 0.183 120.595 120.400 0.021 0.000 2.419 16 D HA 0.367 5.004 4.640 -0.004 0.000 0.236 16 D C 1.139 177.519 176.300 0.135 0.000 1.165 16 D CA 0.630 54.791 54.000 0.268 0.000 0.882 16 D CB 1.274 42.254 40.800 0.301 0.000 1.201 16 D HN 0.507 nan 8.370 nan 0.000 0.443 17 S N -0.029 115.769 115.700 0.164 0.000 2.552 17 S HA 0.326 4.793 4.470 -0.004 0.000 0.289 17 S C 1.275 175.930 174.600 0.092 0.000 1.304 17 S CA 0.589 58.856 58.200 0.111 0.000 1.063 17 S CB 0.050 63.318 63.200 0.114 0.000 0.848 17 S HN 0.709 nan 8.310 nan 0.000 0.499 18 G N 2.211 111.053 108.800 0.071 0.000 2.176 18 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.253 18 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.253 18 G C 0.689 175.630 174.900 0.069 0.000 0.979 18 G CA 0.583 45.723 45.100 0.067 0.000 0.641 18 G HN 1.726 nan 8.290 nan 0.000 0.530 19 V N -2.596 117.357 119.914 0.064 0.000 2.951 19 V HA 0.562 4.680 4.120 -0.004 0.000 0.255 19 V C 1.897 178.015 176.094 0.041 0.000 1.088 19 V CA 1.705 64.038 62.300 0.056 0.000 1.109 19 V CB 0.002 31.858 31.823 0.055 0.000 0.724 19 V HN 2.207 nan 8.190 nan 0.000 0.471 20 G N 0.093 108.925 108.800 0.053 0.000 2.151 20 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.140 20 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.140 20 G C 0.526 175.472 174.900 0.076 0.000 1.020 20 G CA 0.198 45.343 45.100 0.075 0.000 0.688 20 G HN 0.449 nan 8.290 nan 0.000 0.500 21 K N -0.054 120.380 120.400 0.057 0.000 1.991 21 K HA -0.082 4.235 4.320 -0.004 0.000 0.212 21 K C 2.529 179.183 176.600 0.090 0.000 1.049 21 K CA 1.995 58.325 56.287 0.072 0.000 0.932 21 K CB -0.394 32.133 32.500 0.044 0.000 0.717 21 K HN 0.280 nan 8.250 nan 0.000 0.441 22 T N 1.050 115.643 114.554 0.065 0.000 2.720 22 T HA -0.119 4.228 4.350 -0.004 0.000 0.268 22 T C 2.159 176.889 174.700 0.050 0.000 1.037 22 T CA 1.612 63.741 62.100 0.048 0.000 1.144 22 T CB -0.214 68.664 68.868 0.018 0.000 0.864 22 T HN 0.152 nan 8.240 nan 0.000 0.444 23 S N 1.271 117.016 115.700 0.075 0.000 2.368 23 S HA 0.050 4.518 4.470 -0.004 0.000 0.225 23 S C 2.034 176.726 174.600 0.153 0.000 1.030 23 S CA 0.805 59.085 58.200 0.134 0.000 0.999 23 S CB -0.444 62.914 63.200 0.263 0.000 0.844 23 S HN 0.342 nan 8.310 nan 0.000 0.459 24 L N 0.961 122.270 121.223 0.144 0.000 2.046 24 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 24 L C 2.575 179.487 176.870 0.069 0.000 1.077 24 L CA 1.260 56.197 54.840 0.161 0.000 0.747 24 L CB -0.412 41.792 42.059 0.242 0.000 0.896 24 L HN 0.383 nan 8.230 nan 0.000 0.432 25 M N -0.314 119.322 119.600 0.059 0.000 2.086 25 M HA -0.214 4.263 4.480 -0.004 0.000 0.261 25 M C 2.020 178.283 176.300 -0.063 0.000 1.067 25 M CA 1.805 57.084 55.300 -0.035 0.000 1.116 25 M CB -0.191 32.432 32.600 0.038 0.000 1.348 25 M HN 0.278 nan 8.290 nan 0.000 0.407 26 N N 0.068 118.757 118.700 -0.018 0.000 2.142 26 N HA -0.208 4.530 4.740 -0.004 0.000 0.186 26 N C 1.755 177.249 175.510 -0.026 0.000 1.023 26 N CA 1.457 54.487 53.050 -0.033 0.000 0.852 26 N CB -0.364 38.110 38.487 -0.021 0.000 0.998 26 N HN 0.444 nan 8.380 nan 0.000 0.424 27 Q N 0.658 120.476 119.800 0.030 0.000 2.050 27 Q HA -0.173 4.165 4.340 -0.004 0.000 0.202 27 Q C 1.900 177.892 176.000 -0.013 0.000 0.980 27 Q CA 1.431 57.259 55.803 0.041 0.000 0.840 27 Q CB -0.633 28.157 28.738 0.088 0.000 0.898 27 Q HN 0.422 nan 8.270 nan 0.000 0.424 28 Y N -0.397 119.767 120.300 -0.227 0.000 2.133 28 Y HA -0.134 4.413 4.550 -0.004 0.000 0.287 28 Y C 1.968 177.715 175.900 -0.255 0.000 1.134 28 Y CA 1.770 59.665 58.100 -0.341 0.000 1.133 28 Y CB -0.432 37.502 38.460 -0.877 0.000 0.987 28 Y HN 0.016 nan 8.280 nan 0.000 0.502 29 V N 0.749 120.410 119.914 -0.421 0.000 2.453 29 V HA -0.200 3.917 4.120 -0.004 0.000 0.247 29 V C 1.383 177.311 176.094 -0.277 0.000 1.048 29 V CA 2.127 64.172 62.300 -0.424 0.000 1.049 29 V CB -0.441 31.237 31.823 -0.242 0.000 0.672 29 V HN 0.454 nan 8.190 nan 0.000 0.457 30 N N -0.949 117.642 118.700 -0.182 0.000 2.181 30 N HA 0.107 4.845 4.740 -0.004 0.000 0.207 30 N C 0.258 175.715 175.510 -0.087 0.000 1.182 30 N CA -0.011 52.966 53.050 -0.122 0.000 0.893 30 N CB 0.465 38.898 38.487 -0.090 0.000 1.032 30 N HN 0.387 nan 8.380 nan 0.000 0.513 31 K N 0.622 120.974 120.400 -0.080 0.000 3.071 31 K HA -0.188 4.130 4.320 -0.004 0.000 0.265 31 K C -0.174 176.426 176.600 -0.001 0.000 1.060 31 K CA 0.760 57.024 56.287 -0.037 0.000 0.767 31 K CB -1.043 31.428 32.500 -0.048 0.000 1.241 31 K HN 0.230 nan 8.250 nan 0.000 0.486 32 K N 0.718 121.128 120.400 0.016 0.000 2.375 32 K HA 0.529 4.847 4.320 -0.004 0.000 0.249 32 K C -1.520 175.152 176.600 0.122 0.000 0.942 32 K CA -0.682 55.632 56.287 0.046 0.000 0.806 32 K CB 1.351 33.850 32.500 -0.001 0.000 1.227 32 K HN -0.002 nan 8.250 nan 0.000 0.430 33 F N 1.259 121.194 119.950 -0.026 0.000 2.540 33 F HA 0.499 5.025 4.527 -0.002 0.000 0.317 33 F C -0.774 175.016 175.800 -0.016 0.000 1.104 33 F CA -0.200 57.789 58.000 -0.018 0.000 0.913 33 F CB 2.123 41.115 39.000 -0.012 0.000 1.170 33 F HN 0.425 nan 8.300 nan 0.000 0.450 44 D N -0.434 120.075 120.400 0.181 0.000 2.533 44 D HA 0.734 5.371 4.640 -0.004 0.000 0.247 44 D C -0.385 175.866 176.300 -0.081 0.000 1.056 44 D CA -0.253 53.734 54.000 -0.021 0.000 1.054 44 D CB 1.654 42.389 40.800 -0.108 0.000 1.400 44 D HN 0.630 nan 8.370 nan 0.000 0.533 45 F N -2.199 117.472 119.950 -0.464 0.000 2.693 45 F HA 0.640 5.165 4.527 -0.002 0.000 0.309 45 F C -2.103 173.477 175.800 -0.368 0.000 1.129 45 F CA -1.211 56.440 58.000 -0.583 0.000 0.948 45 F CB 1.250 39.389 39.000 -1.435 0.000 1.315 45 F HN 0.244 nan 8.300 nan 0.000 0.447 46 L N 1.643 122.850 121.223 -0.026 0.000 2.319 46 L HA 0.832 5.169 4.340 -0.004 0.000 0.267 46 L C -0.394 176.538 176.870 0.103 0.000 1.011 46 L CA -0.963 53.850 54.840 -0.045 0.000 0.818 46 L CB 2.625 44.644 42.059 -0.067 0.000 1.316 46 L HN 0.974 nan 8.230 nan 0.000 0.432 47 T N -0.926 113.664 114.554 0.060 0.000 2.876 47 T HA 0.592 4.940 4.350 -0.004 0.000 0.289 47 T C -0.842 173.859 174.700 0.002 0.000 1.014 47 T CA -0.828 61.317 62.100 0.075 0.000 0.986 47 T CB 2.374 71.309 68.868 0.111 0.000 1.021 47 T HN 0.622 nan 8.240 nan 0.000 0.458 48 K N 1.844 122.250 120.400 0.010 0.000 2.535 48 K HA 0.315 4.633 4.320 -0.004 0.000 0.251 48 K C -0.927 175.675 176.600 0.002 0.000 0.942 48 K CA -0.520 55.743 56.287 -0.041 0.000 0.798 48 K CB 1.866 34.286 32.500 -0.133 0.000 1.267 48 K HN 0.753 nan 8.250 nan 0.000 0.434 49 E N 2.733 122.924 120.200 -0.015 0.000 2.259 49 E HA 0.279 4.627 4.350 -0.004 0.000 0.281 49 E C -0.707 175.899 176.600 0.010 0.000 1.027 49 E CA -0.652 55.751 56.400 0.006 0.000 0.838 49 E CB 1.826 31.524 29.700 -0.003 0.000 1.066 49 E HN 0.212 nan 8.360 nan 0.000 0.401 50 V N 3.285 123.223 119.914 0.039 0.000 3.007 50 V HA 0.349 4.467 4.120 -0.004 0.000 0.311 50 V C -0.243 175.878 176.094 0.045 0.000 1.120 50 V CA -1.039 61.295 62.300 0.056 0.000 0.980 50 V CB 2.181 34.074 31.823 0.117 0.000 1.033 50 V HN 0.654 nan 8.190 nan 0.000 0.429 51 M N 2.828 122.453 119.600 0.041 0.000 2.209 51 M HA 0.522 4.999 4.480 -0.004 0.000 0.355 51 M C -0.816 175.506 176.300 0.036 0.000 1.171 51 M CA -0.481 54.838 55.300 0.032 0.000 1.069 51 M CB 1.466 34.081 32.600 0.024 0.000 1.622 51 M HN 0.401 nan 8.290 nan 0.000 0.459 52 V N 4.757 124.689 119.914 0.030 0.000 2.304 52 V HA 0.267 4.385 4.120 -0.004 0.000 0.278 52 V C 0.201 176.308 176.094 0.022 0.000 1.018 52 V CA -0.367 61.950 62.300 0.027 0.000 0.814 52 V CB 0.854 32.691 31.823 0.024 0.000 1.021 52 V HN 0.931 nan 8.190 nan 0.000 0.440 53 D N 3.054 123.467 120.400 0.022 0.000 4.344 53 D HA -0.235 4.402 4.640 -0.004 0.000 0.144 53 D C 0.616 176.926 176.300 0.017 0.000 0.730 53 D CA 1.846 55.857 54.000 0.018 0.000 1.156 53 D CB -0.385 40.425 40.800 0.016 0.000 0.570 53 D HN 0.634 nan 8.370 nan 0.000 0.533 54 D N 1.063 121.471 120.400 0.014 0.000 2.479 54 D HA 0.144 4.781 4.640 -0.004 0.000 0.218 54 D C -0.040 176.267 176.300 0.012 0.000 1.177 54 D CA 0.017 54.024 54.000 0.013 0.000 0.830 54 D CB 0.667 41.474 40.800 0.010 0.000 1.014 54 D HN 0.144 nan 8.370 nan 0.000 0.503 55 R N 0.924 121.432 120.500 0.014 0.000 2.294 55 R HA 0.398 4.735 4.340 -0.004 0.000 0.319 55 R C -0.438 175.873 176.300 0.017 0.000 0.984 55 R CA -0.760 55.348 56.100 0.014 0.000 0.861 55 R CB 1.869 32.177 30.300 0.014 0.000 1.104 55 R HN -0.077 nan 8.270 nan 0.000 0.451 56 L N 4.763 125.996 121.223 0.016 0.000 2.305 56 L HA 0.431 4.769 4.340 -0.004 0.000 0.281 56 L C -0.560 176.323 176.870 0.021 0.000 1.085 56 L CA -0.220 54.631 54.840 0.018 0.000 0.813 56 L CB 1.507 43.574 42.059 0.013 0.000 1.157 56 L HN 0.509 nan 8.230 nan 0.000 0.436 57 V N 0.790 120.720 119.914 0.028 0.000 3.078 57 V HA 0.721 4.838 4.120 -0.004 0.000 0.311 57 V C -0.451 175.666 176.094 0.038 0.000 1.138 57 V CA -0.496 61.823 62.300 0.032 0.000 1.007 57 V CB 1.991 33.836 31.823 0.036 0.000 1.045 57 V HN 0.711 nan 8.190 nan 0.000 0.432 58 T N 4.135 118.713 114.554 0.039 0.000 2.770 58 T HA 0.576 4.924 4.350 -0.004 0.000 0.283 58 T C -0.440 174.296 174.700 0.060 0.000 0.988 58 T CA -0.093 62.033 62.100 0.044 0.000 0.957 58 T CB 1.103 69.992 68.868 0.036 0.000 0.930 58 T HN 0.887 nan 8.240 nan 0.000 0.443 59 M N 3.437 123.087 119.600 0.084 0.000 2.209 59 M HA 0.346 4.824 4.480 -0.004 0.000 0.355 59 M C -0.269 176.094 176.300 0.106 0.000 1.171 59 M CA -0.439 54.930 55.300 0.114 0.000 1.069 59 M CB 1.025 33.730 32.600 0.175 0.000 1.622 59 M HN 0.507 nan 8.290 nan 0.000 0.459 60 Q N 5.583 125.444 119.800 0.102 0.000 2.394 60 Q HA 0.465 4.803 4.340 -0.004 0.000 0.259 60 Q C -1.651 174.432 176.000 0.139 0.000 1.021 60 Q CA -0.374 55.456 55.803 0.044 0.000 0.805 60 Q CB 0.768 29.468 28.738 -0.062 0.000 1.226 60 Q HN 0.754 nan 8.270 nan 0.000 0.476 61 I N 3.685 124.337 120.570 0.136 0.000 2.315 61 I HA 0.292 4.460 4.170 -0.004 0.000 0.291 61 I C -0.882 175.368 176.117 0.223 0.000 1.006 61 I CA -0.574 60.869 61.300 0.237 0.000 1.265 61 I CB 0.645 38.779 38.000 0.222 0.000 1.387 61 I HN 0.502 nan 8.210 nan 0.000 0.475 62 W N 5.030 126.470 121.300 0.234 0.000 2.391 62 W HA 0.350 5.008 4.660 -0.004 0.000 0.311 62 W C -0.025 176.654 176.519 0.267 0.000 1.087 62 W CA -0.375 57.158 57.345 0.312 0.000 1.209 62 W CB 0.792 30.510 29.460 0.430 0.000 1.273 62 W HN 0.311 nan 8.180 nan 0.000 0.482 63 D N 1.905 122.551 120.400 0.410 0.000 2.198 63 D HA 0.375 5.012 4.640 -0.004 0.000 0.245 63 D C 0.163 176.604 176.300 0.236 0.000 1.079 63 D CA 0.012 54.167 54.000 0.258 0.000 0.854 63 D CB 1.273 42.162 40.800 0.149 0.000 1.148 63 D HN 0.354 nan 8.370 nan 0.000 0.456 73 L N 2.118 123.424 121.223 0.138 0.000 2.585 73 L HA 0.387 4.725 4.340 -0.004 0.000 0.226 73 L C 1.385 178.308 176.870 0.087 0.000 1.113 73 L CA 1.544 56.371 54.840 -0.022 0.000 0.876 73 L CB -1.227 40.613 42.059 -0.364 0.000 1.072 73 L HN 1.167 nan 8.230 nan 0.000 0.468 74 G N -0.550 108.379 108.800 0.215 0.000 2.777 74 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.686 74 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.686 74 G C 0.654 175.733 174.900 0.300 0.000 1.177 74 G CA -0.369 44.845 45.100 0.191 0.000 0.775 74 G HN -0.148 nan 8.290 nan 0.000 0.613 75 V N 1.988 122.028 119.914 0.209 0.000 2.277 75 V HA -0.268 3.850 4.120 -0.004 0.000 0.253 75 V C 3.423 179.610 176.094 0.155 0.000 1.067 75 V CA 3.673 66.083 62.300 0.183 0.000 1.047 75 V CB -1.233 30.620 31.823 0.050 0.000 0.649 75 V HN 1.944 nan 8.190 nan 0.000 0.447 76 A N -0.923 121.948 122.820 0.084 0.000 2.024 76 A HA -0.246 4.072 4.320 -0.004 0.000 0.220 76 A C 2.053 179.611 177.584 -0.042 0.000 1.164 76 A CA 1.943 53.989 52.037 0.015 0.000 0.643 76 A CB -0.700 18.306 19.000 0.010 0.000 0.806 76 A HN 0.574 nan 8.150 nan 0.000 0.451 77 F N -0.311 119.534 119.950 -0.176 0.000 2.134 77 F HA -0.166 4.359 4.527 -0.003 0.000 0.299 77 F C 1.956 177.495 175.800 -0.435 0.000 1.097 77 F CA 1.533 59.283 58.000 -0.417 0.000 1.264 77 F CB -0.543 38.129 39.000 -0.547 0.000 1.001 77 F HN 0.332 nan 8.300 nan 0.000 0.479 78 Y N -0.306 119.821 120.300 -0.288 0.000 2.243 78 Y HA 0.001 4.549 4.550 -0.004 0.000 0.293 78 Y C 2.729 178.448 175.900 -0.302 0.000 1.124 78 Y CA 1.391 59.300 58.100 -0.319 0.000 1.159 78 Y CB -0.823 37.489 38.460 -0.248 0.000 1.008 78 Y HN -0.078 nan 8.280 nan 0.000 0.527 79 R N 0.409 120.851 120.500 -0.096 0.000 2.127 79 R HA -0.127 4.210 4.340 -0.004 0.000 0.238 79 R C 2.048 178.294 176.300 -0.090 0.000 1.134 79 R CA 1.337 57.368 56.100 -0.114 0.000 0.975 79 R CB -0.641 29.613 30.300 -0.077 0.000 0.865 79 R HN 0.428 nan 8.270 nan 0.000 0.447 80 G N -0.566 108.147 108.800 -0.145 0.000 2.920 80 G HA2 0.163 4.120 3.960 -0.004 0.000 0.208 80 G HA3 0.163 4.120 3.960 -0.004 0.000 0.208 80 G C 0.030 174.879 174.900 -0.084 0.000 1.159 80 G CA 0.247 45.277 45.100 -0.117 0.000 0.784 80 G HN 0.405 nan 8.290 nan 0.000 0.535 81 A N 0.168 122.961 122.820 -0.045 0.000 2.388 81 A HA 0.472 4.790 4.320 -0.004 0.000 0.257 81 A C 0.722 178.450 177.584 0.240 0.000 1.095 81 A CA -0.268 51.803 52.037 0.058 0.000 0.791 81 A CB 0.618 19.684 19.000 0.110 0.000 1.029 81 A HN 0.109 nan 8.150 nan 0.000 0.489 82 D N -0.356 120.122 120.400 0.129 0.000 2.366 82 D HA 0.147 4.785 4.640 -0.004 0.000 0.205 82 D C -0.183 176.039 176.300 -0.131 0.000 1.022 82 D CA 0.774 54.796 54.000 0.037 0.000 0.868 82 D CB 0.478 41.273 40.800 -0.009 0.000 0.953 82 D HN 0.478 nan 8.370 nan 0.000 0.514 83 C N 0.248 119.527 119.300 -0.033 0.000 3.006 83 C HA 0.485 4.943 4.460 -0.004 0.000 0.359 83 C C -1.211 173.723 174.990 -0.093 0.000 1.103 83 C CA -1.113 57.799 59.018 -0.177 0.000 1.286 83 C CB 0.488 28.134 27.740 -0.158 0.000 1.694 83 C HN 0.292 nan 8.230 nan 0.000 0.511 84 C N 6.428 125.608 119.300 -0.201 0.000 2.281 84 C HA 0.778 5.236 4.460 -0.004 0.000 0.323 84 C C -0.253 174.722 174.990 -0.025 0.000 1.270 84 C CA -0.129 58.710 59.018 -0.297 0.000 1.559 84 C CB -0.454 26.721 27.740 -0.942 0.000 2.239 84 C HN 0.777 nan 8.230 nan 0.000 0.488 85 V N 8.050 127.968 119.914 0.007 0.000 2.407 85 V HA 0.409 4.527 4.120 -0.004 0.000 0.278 85 V C 0.052 176.188 176.094 0.070 0.000 1.037 85 V CA -0.196 62.123 62.300 0.033 0.000 0.900 85 V CB 1.292 33.089 31.823 -0.044 0.000 0.983 85 V HN 0.741 nan 8.190 nan 0.000 0.459 86 L N 5.718 127.014 121.223 0.121 0.000 2.313 86 L HA 0.681 5.018 4.340 -0.004 0.000 0.283 86 L C -0.660 176.263 176.870 0.088 0.000 1.013 86 L CA -0.662 54.230 54.840 0.088 0.000 0.816 86 L CB 1.845 44.001 42.059 0.162 0.000 1.236 86 L HN 0.346 nan 8.230 nan 0.000 0.419 87 V N 3.439 123.357 119.914 0.008 0.000 2.555 87 V HA 0.566 4.684 4.120 -0.004 0.000 0.302 87 V C -0.409 175.756 176.094 0.118 0.000 1.038 87 V CA -0.597 61.724 62.300 0.034 0.000 0.887 87 V CB 1.654 33.463 31.823 -0.022 0.000 0.991 87 V HN 0.608 nan 8.190 nan 0.000 0.434 88 F N 0.841 120.822 119.950 0.052 0.000 2.664 88 F HA 0.832 5.357 4.527 -0.004 0.000 0.329 88 F C -0.873 174.979 175.800 0.088 0.000 1.090 88 F CA -1.133 56.914 58.000 0.078 0.000 0.978 88 F CB 1.678 40.760 39.000 0.137 0.000 1.378 88 F HN 0.425 nan 8.300 nan 0.000 0.495 89 D N 1.378 121.883 120.400 0.175 0.000 2.349 89 D HA 0.229 4.866 4.640 -0.004 0.000 0.232 89 D C 0.955 177.363 176.300 0.179 0.000 1.071 89 D CA -0.491 53.541 54.000 0.053 0.000 0.832 89 D CB 2.018 42.883 40.800 0.108 0.000 1.086 89 D HN 0.677 nan 8.370 nan 0.000 0.504 90 V N 2.238 122.161 119.914 0.014 0.000 3.026 90 V HA -0.104 4.014 4.120 -0.004 0.000 0.265 90 V C 1.500 177.675 176.094 0.135 0.000 1.121 90 V CA 2.088 64.485 62.300 0.163 0.000 1.142 90 V CB -1.336 30.523 31.823 0.060 0.000 0.730 90 V HN 0.682 nan 8.190 nan 0.000 0.503 91 T N -2.611 112.002 114.554 0.099 0.000 3.086 91 T HA 0.573 4.921 4.350 -0.004 0.000 0.250 91 T C 0.703 175.458 174.700 0.091 0.000 1.074 91 T CA 0.502 62.648 62.100 0.076 0.000 0.988 91 T CB 0.124 69.023 68.868 0.053 0.000 0.988 91 T HN 1.053 nan 8.240 nan 0.000 0.530 92 A N 2.154 125.055 122.820 0.135 0.000 2.586 92 A HA 0.691 5.008 4.320 -0.004 0.000 0.320 92 A C -1.984 175.696 177.584 0.160 0.000 1.281 92 A CA -1.576 50.539 52.037 0.131 0.000 0.775 92 A CB 1.243 20.321 19.000 0.130 0.000 1.122 92 A HN 0.058 nan 8.150 nan 0.000 0.470 93 P HA -0.230 nan 4.420 nan 0.000 0.217 93 P C 1.439 178.812 177.300 0.122 0.000 1.148 93 P CA 1.725 64.890 63.100 0.109 0.000 0.834 93 P CB 0.115 31.854 31.700 0.066 0.000 0.783 94 N N -0.862 117.899 118.700 0.101 0.000 2.223 94 N HA -0.135 4.603 4.740 -0.004 0.000 0.185 94 N C 1.398 176.969 175.510 0.100 0.000 1.016 94 N CA 2.253 55.352 53.050 0.081 0.000 0.863 94 N CB -1.772 36.758 38.487 0.073 0.000 0.983 94 N HN 0.239 nan 8.380 nan 0.000 0.429 95 T N -2.705 111.945 114.554 0.160 0.000 2.995 95 T HA -0.036 4.311 4.350 -0.004 0.000 0.269 95 T C 1.635 176.439 174.700 0.173 0.000 1.091 95 T CA 0.106 62.331 62.100 0.209 0.000 1.128 95 T CB -0.679 68.348 68.868 0.264 0.000 0.891 95 T HN 0.245 nan 8.240 nan 0.000 0.492 96 F N 1.799 121.685 119.950 -0.108 0.000 2.293 96 F HA 0.280 4.805 4.527 -0.004 0.000 0.297 96 F C 2.226 177.774 175.800 -0.421 0.000 1.089 96 F CA 0.532 58.217 58.000 -0.526 0.000 1.377 96 F CB 0.028 38.567 39.000 -0.768 0.000 1.051 96 F HN -0.016 nan 8.300 nan 0.000 0.511 97 K N -0.267 119.980 120.400 -0.256 0.000 2.211 97 K HA -0.116 4.202 4.320 -0.004 0.000 0.203 97 K C 1.780 178.221 176.600 -0.265 0.000 1.050 97 K CA 1.700 57.820 56.287 -0.279 0.000 0.945 97 K CB -0.406 32.043 32.500 -0.084 0.000 0.732 97 K HN 0.387 nan 8.250 nan 0.000 0.451 98 T N -0.999 113.462 114.554 -0.156 0.000 3.148 98 T HA 0.102 4.450 4.350 -0.004 0.000 0.253 98 T C 1.704 176.380 174.700 -0.040 0.000 1.134 98 T CA 0.127 62.180 62.100 -0.079 0.000 1.051 98 T CB -0.192 68.719 68.868 0.073 0.000 0.959 98 T HN 0.042 nan 8.240 nan 0.000 0.525 99 L N 1.032 122.091 121.223 -0.273 0.000 2.079 99 L HA -0.102 4.236 4.340 -0.004 0.000 0.210 99 L C 2.600 179.418 176.870 -0.087 0.000 1.081 99 L CA 1.521 56.171 54.840 -0.316 0.000 0.752 99 L CB -0.578 40.757 42.059 -1.206 0.000 0.896 99 L HN 0.291 nan 8.230 nan 0.000 0.433 100 D N -0.375 119.990 120.400 -0.059 0.000 2.144 100 D HA -0.146 4.492 4.640 -0.004 0.000 0.200 100 D C 2.356 178.686 176.300 0.050 0.000 0.978 100 D CA 1.783 55.877 54.000 0.156 0.000 0.833 100 D CB 0.082 40.965 40.800 0.138 0.000 0.961 100 D HN 0.398 nan 8.370 nan 0.000 0.470 101 S N -0.132 115.533 115.700 -0.058 0.000 2.368 101 S HA -0.190 4.277 4.470 -0.004 0.000 0.225 101 S C 2.034 176.554 174.600 -0.132 0.000 1.030 101 S CA 0.652 58.759 58.200 -0.155 0.000 0.999 101 S CB -1.028 61.987 63.200 -0.307 0.000 0.844 101 S HN 0.394 nan 8.310 nan 0.000 0.459 102 W N 2.024 123.336 121.300 0.020 0.000 2.381 102 W HA 0.125 4.782 4.660 -0.004 0.000 0.301 102 W C 3.050 179.643 176.519 0.124 0.000 1.205 102 W CA 0.811 58.204 57.345 0.079 0.000 1.285 102 W CB -0.210 29.296 29.460 0.076 0.000 1.133 102 W HN 0.272 nan 8.180 nan 0.000 0.521 103 R N 0.728 121.402 120.500 0.289 0.000 2.073 103 R HA -0.176 4.162 4.340 -0.004 0.000 0.234 103 R C 1.646 178.050 176.300 0.173 0.000 1.134 103 R CA 2.239 58.406 56.100 0.112 0.000 0.952 103 R CB -0.570 29.664 30.300 -0.111 0.000 0.850 103 R HN 0.027 nan 8.270 nan 0.000 0.433 104 D N 0.285 120.744 120.400 0.098 0.000 2.117 104 D HA -0.195 4.443 4.640 -0.004 0.000 0.197 104 D C 1.712 178.038 176.300 0.043 0.000 0.987 104 D CA 1.192 55.224 54.000 0.053 0.000 0.829 104 D CB -0.253 40.548 40.800 0.001 0.000 0.961 104 D HN 0.452 nan 8.370 nan 0.000 0.460 105 E N -0.097 120.129 120.200 0.044 0.000 2.077 105 E HA -0.190 4.157 4.350 -0.004 0.000 0.193 105 E C 2.079 178.664 176.600 -0.026 0.000 0.989 105 E CA 0.581 56.969 56.400 -0.020 0.000 0.800 105 E CB -0.248 29.432 29.700 -0.033 0.000 0.746 105 E HN 0.240 nan 8.360 nan 0.000 0.452 106 F N 1.581 121.558 119.950 0.046 0.000 2.134 106 F HA -0.150 4.375 4.527 -0.004 0.000 0.299 106 F C 2.074 177.860 175.800 -0.023 0.000 1.097 106 F CA 1.265 59.291 58.000 0.044 0.000 1.264 106 F CB -0.242 38.935 39.000 0.295 0.000 1.001 106 F HN -0.015 nan 8.300 nan 0.000 0.479 107 L N -0.056 121.211 121.223 0.073 0.000 2.042 107 L HA -0.254 4.083 4.340 -0.004 0.000 0.210 107 L C 2.504 179.241 176.870 -0.221 0.000 1.076 107 L CA 1.514 56.312 54.840 -0.070 0.000 0.749 107 L CB -0.719 41.400 42.059 0.100 0.000 0.893 107 L HN 0.218 nan 8.230 nan 0.000 0.432 108 I N -0.909 119.554 120.570 -0.179 0.000 2.252 108 I HA -0.260 3.907 4.170 -0.004 0.000 0.245 108 I C 2.715 178.683 176.117 -0.249 0.000 1.102 108 I CA 1.066 62.261 61.300 -0.176 0.000 1.385 108 I CB -0.223 37.696 38.000 -0.135 0.000 1.064 108 I HN 0.351 nan 8.210 nan 0.000 0.414 109 Q N 0.404 119.979 119.800 -0.375 0.000 2.096 109 Q HA -0.047 4.291 4.340 -0.004 0.000 0.197 109 Q C 2.372 178.147 176.000 -0.375 0.000 0.964 109 Q CA 1.683 57.237 55.803 -0.415 0.000 0.838 109 Q CB -0.268 28.000 28.738 -0.784 0.000 0.906 109 Q HN 0.530 nan 8.270 nan 0.000 0.444 110 A N 0.488 122.939 122.820 -0.615 0.000 2.072 110 A HA 0.036 4.354 4.320 -0.004 0.000 0.216 110 A C 1.002 178.349 177.584 -0.395 0.000 1.156 110 A CA 0.538 52.214 52.037 -0.602 0.000 0.701 110 A CB 0.067 18.307 19.000 -1.266 0.000 0.816 110 A HN 0.223 nan 8.150 nan 0.000 0.458 111 S N 0.424 115.922 115.700 -0.337 0.000 3.550 111 S HA -0.093 4.375 4.470 -0.004 0.000 0.372 111 S C -2.069 172.438 174.600 -0.156 0.000 0.966 111 S CA 0.594 58.677 58.200 -0.196 0.000 1.229 111 S CB -1.608 61.511 63.200 -0.135 0.000 0.917 111 S HN 0.741 nan 8.310 nan 0.000 0.496 112 P HA 0.120 nan 4.420 nan 0.000 0.269 112 P C 0.899 178.195 177.300 -0.006 0.000 1.209 112 P CA -0.451 62.602 63.100 -0.078 0.000 0.776 112 P CB 0.579 32.224 31.700 -0.091 0.000 0.876 113 R N 0.781 121.298 120.500 0.027 0.000 2.148 113 R HA -0.005 4.333 4.340 -0.004 0.000 0.227 113 R C 0.394 176.711 176.300 0.029 0.000 1.103 113 R CA 1.064 57.175 56.100 0.018 0.000 0.983 113 R CB -0.271 30.037 30.300 0.014 0.000 0.874 113 R HN 0.261 nan 8.270 nan 0.000 0.451 114 D N 0.202 120.641 120.400 0.065 0.000 2.513 114 D HA 0.251 4.889 4.640 -0.004 0.000 0.295 114 D C -2.016 174.356 176.300 0.120 0.000 1.202 114 D CA -2.784 51.253 54.000 0.063 0.000 0.849 114 D CB 1.404 42.227 40.800 0.039 0.000 1.116 114 D HN -0.158 nan 8.370 nan 0.000 0.502 115 P HA -0.168 nan 4.420 nan 0.000 0.216 115 P C 0.927 178.355 177.300 0.213 0.000 1.154 115 P CA 1.137 64.335 63.100 0.164 0.000 0.865 115 P CB 0.406 32.164 31.700 0.096 0.000 0.789 116 E N -1.525 118.749 120.200 0.124 0.000 2.482 116 E HA -0.003 4.345 4.350 -0.004 0.000 0.196 116 E C 1.023 177.685 176.600 0.103 0.000 1.047 116 E CA 0.546 57.004 56.400 0.096 0.000 0.869 116 E CB -0.590 29.124 29.700 0.024 0.000 0.836 116 E HN 0.431 nan 8.360 nan 0.000 0.520 117 N N -0.229 118.540 118.700 0.115 0.000 2.181 117 N HA 0.014 4.751 4.740 -0.004 0.000 0.207 117 N C -0.012 175.537 175.510 0.065 0.000 1.182 117 N CA -0.226 52.865 53.050 0.069 0.000 0.893 117 N CB 0.566 39.066 38.487 0.021 0.000 1.032 117 N HN 0.058 nan 8.380 nan 0.000 0.513 118 F N 5.169 125.130 119.950 0.019 0.000 2.607 118 F HA 0.106 4.630 4.527 -0.004 0.000 0.374 118 F C -1.779 173.922 175.800 -0.165 0.000 1.104 118 F CA -1.394 56.561 58.000 -0.074 0.000 1.296 118 F CB 0.593 39.542 39.000 -0.084 0.000 1.085 118 F HN -0.053 nan 8.300 nan 0.000 0.584 119 P HA 0.127 nan 4.420 nan 0.000 0.280 119 P C -1.276 175.756 177.300 -0.447 0.000 1.300 119 P CA 0.364 63.134 63.100 -0.550 0.000 0.785 119 P CB 0.068 31.460 31.700 -0.513 0.000 0.874 120 F N 2.219 122.186 119.950 0.027 0.000 2.507 120 F HA 0.499 5.023 4.527 -0.004 0.000 0.327 120 F C 0.433 176.275 175.800 0.068 0.000 1.068 120 F CA -0.855 57.191 58.000 0.076 0.000 0.965 120 F CB 2.057 41.146 39.000 0.148 0.000 1.192 120 F HN 0.020 nan 8.300 nan 0.000 0.476 121 V N 3.063 123.137 119.914 0.266 0.000 2.623 121 V HA 0.427 4.545 4.120 -0.004 0.000 0.304 121 V C -0.892 175.355 176.094 0.256 0.000 1.054 121 V CA -0.823 61.610 62.300 0.221 0.000 0.882 121 V CB 1.974 33.854 31.823 0.094 0.000 1.002 121 V HN 0.477 nan 8.190 nan 0.000 0.424 122 V N 6.265 126.386 119.914 0.345 0.000 2.435 122 V HA 0.523 4.641 4.120 -0.004 0.000 0.290 122 V C -0.292 175.999 176.094 0.327 0.000 1.030 122 V CA -0.484 62.054 62.300 0.398 0.000 0.881 122 V CB 1.698 33.880 31.823 0.599 0.000 0.983 122 V HN 0.634 nan 8.190 nan 0.000 0.445 123 L N 4.453 125.788 121.223 0.186 0.000 2.319 123 L HA 0.632 4.970 4.340 -0.004 0.000 0.281 123 L C 0.687 177.442 176.870 -0.191 0.000 1.005 123 L CA -0.472 54.364 54.840 -0.006 0.000 0.828 123 L CB 1.645 43.662 42.059 -0.069 0.000 1.227 123 L HN 0.747 nan 8.230 nan 0.000 0.415 124 G N 1.692 110.282 108.800 -0.350 0.000 2.457 124 G HA2 0.227 4.185 3.960 -0.004 0.000 0.316 124 G HA3 0.227 4.185 3.960 -0.004 0.000 0.316 124 G C -0.424 174.175 174.900 -0.501 0.000 1.030 124 G CA -0.242 44.315 45.100 -0.905 0.000 1.073 124 G HN 0.561 nan 8.290 nan 0.000 0.430 125 N N 1.233 119.656 118.700 -0.462 0.000 2.476 125 N HA 0.331 5.068 4.740 -0.004 0.000 0.275 125 N C 0.627 176.044 175.510 -0.155 0.000 1.190 125 N CA -0.529 52.388 53.050 -0.221 0.000 0.977 125 N CB 0.584 38.991 38.487 -0.134 0.000 1.200 125 N HN 0.502 nan 8.380 nan 0.000 0.515 126 K N 0.386 120.730 120.400 -0.092 0.000 3.299 126 K HA -0.135 4.183 4.320 -0.004 0.000 0.284 126 K C 0.861 177.429 176.600 -0.054 0.000 1.235 126 K CA 0.807 57.058 56.287 -0.059 0.000 0.833 126 K CB -2.191 30.294 32.500 -0.025 0.000 1.330 126 K HN 0.673 nan 8.250 nan 0.000 0.510 127 I N -1.151 119.381 120.570 -0.065 0.000 2.850 127 I HA -0.186 3.981 4.170 -0.004 0.000 0.266 127 I C 1.835 177.929 176.117 -0.038 0.000 1.257 127 I CA 1.659 62.933 61.300 -0.044 0.000 1.465 127 I CB -0.364 37.610 38.000 -0.043 0.000 1.091 127 I HN 0.189 nan 8.210 nan 0.000 0.467 128 D N 2.215 122.583 120.400 -0.052 0.000 2.310 128 D HA -0.136 4.502 4.640 -0.004 0.000 0.212 128 D C 0.964 177.244 176.300 -0.032 0.000 0.965 128 D CA 0.563 54.532 54.000 -0.051 0.000 0.879 128 D CB -0.218 40.533 40.800 -0.082 0.000 0.921 128 D HN 0.454 nan 8.370 nan 0.000 0.510 129 L N 2.432 123.641 121.223 -0.022 0.000 2.334 129 L HA 0.121 4.458 4.340 -0.004 0.000 0.286 129 L C 1.873 178.741 176.870 -0.002 0.000 1.108 129 L CA -0.487 54.349 54.840 -0.007 0.000 0.875 129 L CB 0.813 42.874 42.059 0.003 0.000 1.246 129 L HN 0.029 nan 8.230 nan 0.000 0.439 130 E N 1.737 121.936 120.200 -0.003 0.000 2.147 130 E HA -0.251 4.096 4.350 -0.004 0.000 0.199 130 E C 0.212 176.815 176.600 0.005 0.000 1.005 130 E CA 1.307 57.707 56.400 0.000 0.000 0.810 130 E CB -0.153 29.547 29.700 -0.001 0.000 0.736 130 E HN 0.570 nan 8.360 nan 0.000 0.460 131 N N 2.590 121.296 118.700 0.009 0.000 3.243 131 N HA 0.022 4.759 4.740 -0.004 0.000 0.310 131 N C -0.336 175.184 175.510 0.017 0.000 1.313 131 N CA 0.108 53.166 53.050 0.012 0.000 1.204 131 N CB -0.080 38.415 38.487 0.013 0.000 1.483 131 N HN 0.332 nan 8.380 nan 0.000 0.553 132 R N -0.345 120.166 120.500 0.017 0.000 2.679 132 R HA 0.058 4.396 4.340 -0.004 0.000 0.268 132 R C 0.387 176.701 176.300 0.024 0.000 1.044 132 R CA 0.079 56.194 56.100 0.025 0.000 1.105 132 R CB 0.675 30.991 30.300 0.026 0.000 0.989 132 R HN 0.090 nan 8.270 nan 0.000 0.447 133 Q N 1.128 120.948 119.800 0.034 0.000 2.316 133 Q HA 0.179 4.517 4.340 -0.004 0.000 0.235 133 Q C -0.102 175.896 176.000 -0.004 0.000 0.863 133 Q CA 0.267 56.083 55.803 0.022 0.000 0.939 133 Q CB 1.078 29.837 28.738 0.035 0.000 1.108 133 Q HN 0.500 nan 8.270 nan 0.000 0.522 134 V N 1.586 121.499 119.914 -0.001 0.000 2.398 134 V HA 0.586 4.704 4.120 -0.004 0.000 0.286 134 V C -0.043 176.003 176.094 -0.081 0.000 1.026 134 V CA -1.050 61.187 62.300 -0.104 0.000 0.868 134 V CB 1.312 33.038 31.823 -0.163 0.000 0.982 134 V HN 0.141 nan 8.190 nan 0.000 0.443 135 A N 3.611 126.355 122.820 -0.127 0.000 2.425 135 A HA 0.412 4.730 4.320 -0.004 0.000 0.249 135 A C 1.421 178.962 177.584 -0.071 0.000 1.084 135 A CA 0.147 52.141 52.037 -0.073 0.000 0.781 135 A CB 0.266 19.225 19.000 -0.069 0.000 1.019 135 A HN 0.892 nan 8.150 nan 0.000 0.490 136 T N 1.316 115.876 114.554 0.011 0.000 2.684 136 T HA -0.177 4.170 4.350 -0.004 0.000 0.267 136 T C 1.930 176.621 174.700 -0.015 0.000 1.036 136 T CA 1.946 64.092 62.100 0.077 0.000 1.148 136 T CB -0.203 68.737 68.868 0.121 0.000 0.863 136 T HN 0.759 nan 8.240 nan 0.000 0.436 137 K N 0.821 121.205 120.400 -0.027 0.000 2.103 137 K HA -0.124 4.194 4.320 -0.004 0.000 0.207 137 K C 2.509 179.069 176.600 -0.067 0.000 1.048 137 K CA 1.171 57.433 56.287 -0.041 0.000 0.930 137 K CB -0.072 32.411 32.500 -0.030 0.000 0.716 137 K HN 0.181 nan 8.250 nan 0.000 0.444 138 R N -0.077 120.360 120.500 -0.104 0.000 2.075 138 R HA -0.080 4.258 4.340 -0.004 0.000 0.232 138 R C 2.125 178.358 176.300 -0.111 0.000 1.126 138 R CA 1.302 57.339 56.100 -0.105 0.000 0.963 138 R CB -0.246 29.936 30.300 -0.197 0.000 0.858 138 R HN 0.257 nan 8.270 nan 0.000 0.435 139 A N 0.764 123.382 122.820 -0.337 0.000 1.898 139 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 139 A C 2.028 179.420 177.584 -0.321 0.000 1.181 139 A CA 1.215 53.041 52.037 -0.351 0.000 0.620 139 A CB -0.384 18.305 19.000 -0.517 0.000 0.819 139 A HN 0.476 nan 8.150 nan 0.000 0.442 140 Q N -0.490 119.079 119.800 -0.384 0.000 2.124 140 Q HA -0.096 4.241 4.340 -0.004 0.000 0.202 140 Q C 2.362 178.373 176.000 0.019 0.000 0.977 140 Q CA 1.342 57.025 55.803 -0.199 0.000 0.850 140 Q CB -0.394 28.307 28.738 -0.062 0.000 0.901 140 Q HN 0.687 nan 8.270 nan 0.000 0.429 141 A N 0.221 123.068 122.820 0.045 0.000 1.898 141 A HA -0.193 4.125 4.320 -0.004 0.000 0.216 141 A C 1.718 179.402 177.584 0.166 0.000 1.181 141 A CA 1.091 53.193 52.037 0.109 0.000 0.620 141 A CB -0.991 18.056 19.000 0.079 0.000 0.819 141 A HN 0.633 nan 8.150 nan 0.000 0.442 142 W N 0.333 121.661 121.300 0.047 0.000 2.335 142 W HA -0.259 4.399 4.660 -0.003 0.000 0.311 142 W C 2.285 178.808 176.519 0.006 0.000 1.213 142 W CA 2.083 59.447 57.345 0.031 0.000 1.274 142 W CB -0.569 28.930 29.460 0.064 0.000 1.148 142 W HN 0.374 nan 8.180 nan 0.000 0.498 143 C N -1.140 118.305 119.300 0.243 0.000 2.446 143 C HA -0.197 4.261 4.460 -0.004 0.000 0.277 143 C C 2.460 177.430 174.990 -0.032 0.000 1.275 143 C CA 1.084 60.164 59.018 0.103 0.000 1.727 143 C CB -1.837 26.052 27.740 0.248 0.000 2.010 143 C HN 0.498 nan 8.230 nan 0.000 0.486 144 Y N 2.771 123.032 120.300 -0.065 0.000 2.224 144 Y HA -0.199 4.349 4.550 -0.004 0.000 0.289 144 Y C 2.674 178.498 175.900 -0.126 0.000 1.146 144 Y CA 1.932 59.990 58.100 -0.070 0.000 1.182 144 Y CB -0.388 38.046 38.460 -0.043 0.000 0.983 144 Y HN 0.412 nan 8.280 nan 0.000 0.524 145 S N -0.704 114.896 115.700 -0.166 0.000 2.603 145 S HA -0.026 4.442 4.470 -0.004 0.000 0.229 145 S C 0.768 175.139 174.600 -0.380 0.000 0.972 145 S CA 0.333 58.376 58.200 -0.261 0.000 0.935 145 S CB -0.299 62.777 63.200 -0.206 0.000 0.769 145 S HN 0.323 nan 8.310 nan 0.000 0.536 146 K N 1.959 122.092 120.400 -0.444 0.000 3.174 146 K HA 0.247 4.565 4.320 -0.004 0.000 0.207 146 K C -0.222 176.218 176.600 -0.266 0.000 1.190 146 K CA -0.328 55.711 56.287 -0.414 0.000 1.054 146 K CB -0.295 31.832 32.500 -0.622 0.000 1.154 146 K HN 0.287 nan 8.250 nan 0.000 0.495 147 N N 2.597 121.128 118.700 -0.282 0.000 2.740 147 N HA -0.256 4.481 4.740 -0.004 0.000 0.248 147 N C -0.556 174.829 175.510 -0.209 0.000 1.062 147 N CA 1.035 53.942 53.050 -0.238 0.000 0.704 147 N CB -1.743 36.669 38.487 -0.124 0.000 0.968 147 N HN 0.806 nan 8.380 nan 0.000 0.547 148 N N -1.077 117.444 118.700 -0.298 0.000 2.771 148 N HA -0.214 4.524 4.740 -0.004 0.000 0.249 148 N C -0.745 174.761 175.510 -0.007 0.000 1.069 148 N CA 0.649 53.607 53.050 -0.152 0.000 0.688 148 N CB -1.056 37.356 38.487 -0.126 0.000 0.928 148 N HN 0.497 nan 8.380 nan 0.000 0.551 149 I N 1.159 121.740 120.570 0.018 0.000 2.648 149 I HA 0.083 4.251 4.170 -0.004 0.000 0.284 149 I C -1.720 174.489 176.117 0.152 0.000 1.153 149 I CA -1.249 60.123 61.300 0.121 0.000 1.426 149 I CB 0.451 38.549 38.000 0.163 0.000 1.381 149 I HN 0.101 nan 8.210 nan 0.000 0.571 150 P HA 0.023 nan 4.420 nan 0.000 0.268 150 P C -1.339 176.035 177.300 0.123 0.000 1.205 150 P CA 0.218 63.368 63.100 0.083 0.000 0.771 150 P CB 0.315 32.092 31.700 0.128 0.000 0.858 151 Y N 3.793 123.954 120.300 -0.232 0.000 2.425 151 Y HA 0.642 5.189 4.550 -0.004 0.000 0.344 151 Y C -1.581 174.007 175.900 -0.521 0.000 0.969 151 Y CA -1.147 56.863 58.100 -0.150 0.000 1.052 151 Y CB 0.955 39.419 38.460 0.007 0.000 1.215 151 Y HN 0.225 nan 8.280 nan 0.000 0.451 152 F N 3.369 122.958 119.950 -0.602 0.000 2.565 152 F HA 0.454 4.979 4.527 -0.004 0.000 0.313 152 F C -0.440 174.916 175.800 -0.741 0.000 1.091 152 F CA -0.918 56.753 58.000 -0.550 0.000 0.915 152 F CB 2.110 40.936 39.000 -0.290 0.000 1.208 152 F HN 0.374 nan 8.300 nan 0.000 0.453 153 E N 1.673 121.653 120.200 -0.366 0.000 2.151 153 E HA 0.499 4.847 4.350 -0.004 0.000 0.275 153 E C -0.667 175.864 176.600 -0.115 0.000 0.936 153 E CA -0.558 55.683 56.400 -0.265 0.000 0.777 153 E CB 2.044 31.644 29.700 -0.167 0.000 1.108 153 E HN 0.683 nan 8.360 nan 0.000 0.401 154 T N -0.843 113.640 114.554 -0.119 0.000 2.887 154 T HA 0.530 4.878 4.350 -0.004 0.000 0.292 154 T C -0.422 174.231 174.700 -0.078 0.000 1.087 154 T CA -0.927 61.129 62.100 -0.075 0.000 1.009 154 T CB 1.856 70.689 68.868 -0.058 0.000 1.203 154 T HN 0.194 nan 8.240 nan 0.000 0.518 155 S N -0.322 115.338 115.700 -0.067 0.000 2.789 155 S HA 0.589 5.057 4.470 -0.004 0.000 0.286 155 S C 1.058 175.597 174.600 -0.101 0.000 1.153 155 S CA -0.173 57.971 58.200 -0.093 0.000 1.084 155 S CB 0.421 63.555 63.200 -0.109 0.000 1.036 155 S HN 1.095 nan 8.310 nan 0.000 0.484 156 A N 4.875 127.649 122.820 -0.078 0.000 1.969 156 A HA -0.005 4.313 4.320 -0.004 0.000 0.218 156 A C 1.988 179.403 177.584 -0.281 0.000 1.169 156 A CA 1.519 53.533 52.037 -0.039 0.000 0.635 156 A CB -0.404 18.664 19.000 0.114 0.000 0.810 156 A HN 0.798 nan 8.150 nan 0.000 0.445 157 K N -0.051 119.978 120.400 -0.618 0.000 2.026 157 K HA -0.136 4.182 4.320 -0.004 0.000 0.208 157 K C 1.213 177.420 176.600 -0.654 0.000 1.048 157 K CA 1.726 57.216 56.287 -1.328 0.000 0.929 157 K CB -0.114 31.791 32.500 -0.992 0.000 0.713 157 K HN 0.568 nan 8.250 nan 0.000 0.439 158 E N -0.662 119.331 120.200 -0.344 0.000 2.465 158 E HA 0.163 4.511 4.350 -0.004 0.000 0.195 158 E C -0.351 176.176 176.600 -0.122 0.000 1.028 158 E CA 0.300 56.582 56.400 -0.197 0.000 0.899 158 E CB 0.822 30.437 29.700 -0.141 0.000 1.032 158 E HN 0.417 nan 8.360 nan 0.000 0.468 159 A N 1.460 124.211 122.820 -0.114 0.000 2.739 159 A HA -0.216 4.102 4.320 -0.004 0.000 0.296 159 A C 0.113 177.678 177.584 -0.032 0.000 1.488 159 A CA 0.567 52.576 52.037 -0.047 0.000 0.746 159 A CB -2.394 16.588 19.000 -0.030 0.000 1.047 159 A HN 0.350 nan 8.150 nan 0.000 0.477 160 I N 0.112 120.657 120.570 -0.042 0.000 2.336 160 I HA 0.262 4.430 4.170 -0.004 0.000 0.292 160 I C 0.949 177.056 176.117 -0.016 0.000 0.991 160 I CA -0.488 60.795 61.300 -0.028 0.000 1.227 160 I CB 0.896 38.873 38.000 -0.039 0.000 1.366 160 I HN 0.428 nan 8.210 nan 0.000 0.466 161 N N 3.294 121.992 118.700 -0.003 0.000 2.732 161 N HA -0.166 4.571 4.740 -0.004 0.000 0.250 161 N C 1.005 176.494 175.510 -0.035 0.000 1.097 161 N CA 0.843 53.891 53.050 -0.003 0.000 0.812 161 N CB -1.121 37.382 38.487 0.025 0.000 1.148 161 N HN 0.436 nan 8.380 nan 0.000 0.572 162 V N 0.620 120.542 119.914 0.012 0.000 2.379 162 V HA -0.145 3.973 4.120 -0.004 0.000 0.245 162 V C 2.263 178.421 176.094 0.105 0.000 1.044 162 V CA 1.660 64.009 62.300 0.081 0.000 1.036 162 V CB -0.117 31.779 31.823 0.122 0.000 0.664 162 V HN 0.269 nan 8.190 nan 0.000 0.453 163 E N -0.072 120.190 120.200 0.103 0.000 2.106 163 E HA -0.265 4.083 4.350 -0.004 0.000 0.192 163 E C 2.218 178.815 176.600 -0.006 0.000 0.984 163 E CA 1.444 57.929 56.400 0.141 0.000 0.806 163 E CB -0.135 29.641 29.700 0.127 0.000 0.750 163 E HN 0.722 nan 8.360 nan 0.000 0.458 164 Q N 0.428 120.182 119.800 -0.076 0.000 2.050 164 Q HA -0.152 4.186 4.340 -0.004 0.000 0.202 164 Q C 2.064 177.751 176.000 -0.522 0.000 0.980 164 Q CA 1.699 57.402 55.803 -0.166 0.000 0.840 164 Q CB -0.092 28.607 28.738 -0.065 0.000 0.898 164 Q HN 0.198 nan 8.270 nan 0.000 0.424 165 A N -0.009 122.350 122.820 -0.769 0.000 1.877 165 A HA -0.152 4.166 4.320 -0.004 0.000 0.216 165 A C 1.750 178.768 177.584 -0.945 0.000 1.186 165 A CA 1.302 52.496 52.037 -1.405 0.000 0.620 165 A CB -0.956 17.480 19.000 -0.939 0.000 0.822 165 A HN 0.512 nan 8.150 nan 0.000 0.443 166 F N -0.057 119.502 119.950 -0.651 0.000 2.365 166 F HA -0.120 4.405 4.527 -0.003 0.000 0.300 166 F C 2.720 178.256 175.800 -0.440 0.000 1.090 166 F CA 1.308 58.886 58.000 -0.703 0.000 1.408 166 F CB -0.028 38.042 39.000 -1.550 0.000 1.060 166 F HN 0.225 nan 8.300 nan 0.000 0.534 167 Q N -0.326 119.365 119.800 -0.181 0.000 2.119 167 Q HA -0.129 4.209 4.340 -0.004 0.000 0.201 167 Q C 2.220 178.168 176.000 -0.087 0.000 0.972 167 Q CA 1.856 57.621 55.803 -0.063 0.000 0.847 167 Q CB -0.595 28.126 28.738 -0.029 0.000 0.903 167 Q HN 0.311 nan 8.270 nan 0.000 0.433 168 T N 1.299 115.750 114.554 -0.171 0.000 2.857 168 T HA -0.010 4.338 4.350 -0.004 0.000 0.266 168 T C 1.999 176.643 174.700 -0.093 0.000 1.048 168 T CA 0.542 62.600 62.100 -0.071 0.000 1.139 168 T CB -0.086 68.819 68.868 0.062 0.000 0.874 168 T HN 0.174 nan 8.240 nan 0.000 0.455 169 I N 1.461 121.904 120.570 -0.213 0.000 2.163 169 I HA -0.225 3.943 4.170 -0.004 0.000 0.243 169 I C 2.886 178.950 176.117 -0.089 0.000 1.085 169 I CA 1.236 62.422 61.300 -0.189 0.000 1.347 169 I CB -0.458 37.330 38.000 -0.354 0.000 1.044 169 I HN 0.190 nan 8.210 nan 0.000 0.408 170 A N 0.682 123.473 122.820 -0.049 0.000 1.883 170 A HA -0.269 4.049 4.320 -0.004 0.000 0.217 170 A C 2.456 180.036 177.584 -0.006 0.000 1.186 170 A CA 1.982 54.025 52.037 0.009 0.000 0.624 170 A CB -0.704 18.328 19.000 0.055 0.000 0.822 170 A HN 0.382 nan 8.150 nan 0.000 0.444 171 R N -0.465 120.028 120.500 -0.012 0.000 2.081 171 R HA -0.155 4.183 4.340 -0.004 0.000 0.235 171 R C 1.540 177.824 176.300 -0.027 0.000 1.131 171 R CA 1.816 57.911 56.100 -0.008 0.000 0.960 171 R CB -0.285 30.017 30.300 0.004 0.000 0.856 171 R HN 0.518 nan 8.270 nan 0.000 0.436 172 N N 0.443 119.116 118.700 -0.046 0.000 2.300 172 N HA -0.053 4.685 4.740 -0.004 0.000 0.179 172 N C 1.451 176.886 175.510 -0.126 0.000 1.016 172 N CA 1.235 54.237 53.050 -0.081 0.000 0.876 172 N CB -0.227 38.211 38.487 -0.082 0.000 0.979 172 N HN 0.293 nan 8.380 nan 0.000 0.432 173 A N 0.870 123.626 122.820 -0.106 0.000 1.930 173 A HA -0.053 4.265 4.320 -0.004 0.000 0.217 173 A C 2.144 179.688 177.584 -0.067 0.000 1.175 173 A CA 0.849 52.822 52.037 -0.105 0.000 0.627 173 A CB -0.632 18.338 19.000 -0.050 0.000 0.815 173 A HN 0.223 nan 8.150 nan 0.000 0.443 174 L N 0.022 121.223 121.223 -0.037 0.000 2.046 174 L HA -0.134 4.203 4.340 -0.004 0.000 0.208 174 L C 2.164 179.020 176.870 -0.023 0.000 1.077 174 L CA 2.168 56.998 54.840 -0.017 0.000 0.747 174 L CB -0.544 41.513 42.059 -0.003 0.000 0.896 174 L HN 0.336 nan 8.230 nan 0.000 0.432 175 K N -0.897 119.479 120.400 -0.039 0.000 2.057 175 K HA -0.248 4.070 4.320 -0.004 0.000 0.207 175 K C 2.142 178.713 176.600 -0.049 0.000 1.049 175 K CA 1.675 57.940 56.287 -0.037 0.000 0.931 175 K CB -0.216 32.254 32.500 -0.050 0.000 0.714 175 K HN 0.353 nan 8.250 nan 0.000 0.440 176 Q N 1.645 121.386 119.800 -0.099 0.000 2.046 176 Q HA -0.206 4.132 4.340 -0.004 0.000 0.200 176 Q C 1.917 177.897 176.000 -0.034 0.000 0.975 176 Q CA 1.854 57.590 55.803 -0.112 0.000 0.836 176 Q CB -0.135 28.452 28.738 -0.252 0.000 0.896 176 Q HN 0.194 nan 8.270 nan 0.000 0.428 177 E N -0.619 119.566 120.200 -0.025 0.000 2.110 177 E HA -0.138 4.210 4.350 -0.004 0.000 0.193 177 E C 1.742 178.356 176.600 0.024 0.000 0.988 177 E CA 2.020 58.425 56.400 0.008 0.000 0.804 177 E CB -0.616 29.087 29.700 0.006 0.000 0.745 177 E HN 0.446 nan 8.360 nan 0.000 0.458 178 T N 0.271 114.837 114.554 0.021 0.000 2.708 178 T HA -0.191 4.157 4.350 -0.004 0.000 0.266 178 T C 1.647 176.394 174.700 0.077 0.000 1.037 178 T CA 1.566 63.687 62.100 0.036 0.000 1.146 178 T CB -0.419 68.468 68.868 0.030 0.000 0.865 178 T HN 0.355 nan 8.240 nan 0.000 0.435 179 E N 0.991 121.244 120.200 0.089 0.000 2.070 179 E HA -0.138 4.210 4.350 -0.004 0.000 0.197 179 E C 2.068 178.782 176.600 0.190 0.000 1.004 179 E CA 1.372 57.867 56.400 0.159 0.000 0.805 179 E CB -0.645 29.091 29.700 0.060 0.000 0.744 179 E HN 0.263 nan 8.360 nan 0.000 0.451 180 V N 0.902 120.880 119.914 0.107 0.000 2.295 180 V HA -0.248 3.869 4.120 -0.004 0.000 0.246 180 V C 2.310 178.457 176.094 0.089 0.000 1.049 180 V CA 2.359 64.716 62.300 0.096 0.000 1.024 180 V CB -0.575 31.287 31.823 0.065 0.000 0.648 180 V HN 0.338 nan 8.190 nan 0.000 0.447 181 E N -0.281 119.956 120.200 0.061 0.000 2.072 181 E HA -0.136 4.212 4.350 -0.004 0.000 0.191 181 E C 2.248 178.847 176.600 -0.002 0.000 0.985 181 E CA 1.015 57.432 56.400 0.028 0.000 0.801 181 E CB -0.125 29.583 29.700 0.015 0.000 0.750 181 E HN 0.484 nan 8.360 nan 0.000 0.452 182 L N -0.334 120.884 121.223 -0.008 0.000 2.201 182 L HA -0.145 4.193 4.340 -0.004 0.000 0.212 182 L C 1.159 177.789 176.870 -0.400 0.000 1.105 182 L CA 1.008 55.734 54.840 -0.189 0.000 0.775 182 L CB 0.041 41.971 42.059 -0.215 0.000 0.913 182 L HN 0.208 nan 8.230 nan 0.000 0.440 183 Y N -1.912 118.391 120.300 0.004 0.000 2.612 183 Y HA 0.189 4.736 4.550 -0.004 0.000 0.250 183 Y C 0.710 176.614 175.900 0.006 0.000 1.175 183 Y CA -0.928 57.175 58.100 0.005 0.000 1.205 183 Y CB -0.129 38.335 38.460 0.006 0.000 1.201 183 Y HN 0.102 nan 8.280 nan 0.000 0.532 184 N N 2.445 121.193 118.700 0.080 0.000 2.689 184 N HA -0.245 4.493 4.740 -0.004 0.000 0.263 184 N C -0.454 175.100 175.510 0.072 0.000 0.987 184 N CA 0.717 53.800 53.050 0.055 0.000 0.782 184 N CB -0.560 37.943 38.487 0.027 0.000 0.903 184 N HN 0.556 nan 8.380 nan 0.000 0.547 185 E N 0.000 120.254 120.200 0.089 0.000 2.725 185 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 185 E CA 0.000 56.443 56.400 0.072 0.000 0.976 185 E CB 0.000 29.748 29.700 0.080 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440