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 2vt8_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMAGLEVLF ASAAPAITXR QDALVCFLHW EVVTHGYXGL GVGDQPGPND DATA SEQUENCE KKSELLPAGW NNNKDLYVLR YEYKDGXRKL LVKAITVESS MILNVLEYGS DATA SEQUENCE QQVADLTLNL DDYIDAEHLG DFHRTYKNSE ELRSRIVSGI ITPI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.660 174.600 0.101 0.000 1.055 -1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 -1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 0 H N 0.430 119.513 119.070 0.021 0.000 2.954 0 H HA 0.803 5.358 4.556 -0.000 0.000 0.361 0 H C -0.492 174.846 175.328 0.017 0.000 1.122 0 H CA -0.967 55.093 56.048 0.022 0.000 1.217 0 H CB 0.638 30.427 29.762 0.045 0.000 1.776 0 H HN 0.492 nan 8.280 nan 0.000 0.533 1 M N 2.532 122.117 119.600 -0.025 0.000 2.252 1 M HA 0.354 4.834 4.480 -0.000 0.000 0.333 1 M C 0.434 176.769 176.300 0.059 0.000 1.111 1 M CA 0.100 55.374 55.300 -0.043 0.000 1.140 1 M CB 0.817 33.372 32.600 -0.074 0.000 1.538 1 M HN 0.879 nan 8.290 nan 0.000 0.448 2 A N 1.482 124.340 122.820 0.063 0.000 2.279 2 A HA 0.712 5.032 4.320 -0.000 0.000 0.303 2 A C 0.899 178.641 177.584 0.264 0.000 1.108 2 A CA 0.317 52.398 52.037 0.074 0.000 0.830 2 A CB 0.676 19.677 19.000 0.002 0.000 1.106 2 A HN 1.082 nan 8.150 nan 0.000 0.493 3 G N -0.428 108.386 108.800 0.023 0.000 2.380 3 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.197 3 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.197 3 G C 0.856 175.117 174.900 -1.066 0.000 1.001 3 G CA 0.545 45.425 45.100 -0.366 0.000 0.668 3 G HN 1.424 nan 8.290 nan 0.000 0.483 4 L N 1.670 122.457 121.223 -0.727 0.000 2.046 4 L HA 0.278 4.618 4.340 -0.000 0.000 0.208 4 L C 2.329 178.803 176.870 -0.660 0.000 1.077 4 L CA 3.149 57.590 54.840 -0.665 0.000 0.747 4 L CB -0.411 41.511 42.059 -0.229 0.000 0.896 4 L HN 0.485 nan 8.230 nan 0.000 0.432 5 E N -0.972 118.719 120.200 -0.849 0.000 2.118 5 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 5 E C 1.976 178.170 176.600 -0.676 0.000 0.992 5 E CA 1.661 57.269 56.400 -1.321 0.000 0.804 5 E CB 0.013 29.149 29.700 -0.940 0.000 0.741 5 E HN 0.463 nan 8.360 nan 0.000 0.458 6 V N 0.936 120.537 119.914 -0.521 0.000 2.283 6 V HA -0.227 3.893 4.120 -0.000 0.000 0.243 6 V C 2.398 178.287 176.094 -0.341 0.000 1.039 6 V CA 1.435 63.514 62.300 -0.370 0.000 1.016 6 V CB -0.568 31.049 31.823 -0.342 0.000 0.650 6 V HN 0.314 nan 8.190 nan 0.000 0.449 7 L N -0.266 120.651 121.223 -0.509 0.000 2.013 7 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 7 L C 2.208 178.966 176.870 -0.188 0.000 1.073 7 L CA 2.222 56.817 54.840 -0.408 0.000 0.753 7 L CB -0.714 41.003 42.059 -0.570 0.000 0.890 7 L HN 0.332 nan 8.230 nan 0.000 0.432 8 F N -0.279 119.495 119.950 -0.295 0.000 2.102 8 F HA -0.199 4.327 4.527 -0.000 0.000 0.298 8 F C 2.344 178.086 175.800 -0.097 0.000 1.105 8 F CA 1.663 59.600 58.000 -0.104 0.000 1.239 8 F CB -0.454 38.537 39.000 -0.015 0.000 0.991 8 F HN 0.175 nan 8.300 nan 0.000 0.474 9 A N 0.119 123.015 122.820 0.125 0.000 1.884 9 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 9 A C 2.322 179.896 177.584 -0.016 0.000 1.197 9 A CA 2.711 54.777 52.037 0.048 0.000 0.637 9 A CB -1.672 17.311 19.000 -0.027 0.000 0.827 9 A HN 0.556 nan 8.150 nan 0.000 0.450 10 S N -0.502 115.159 115.700 -0.066 0.000 2.440 10 S HA 0.118 4.587 4.470 -0.000 0.000 0.238 10 S C 1.657 176.230 174.600 -0.046 0.000 1.010 10 S CA 1.510 59.672 58.200 -0.063 0.000 0.972 10 S CB -0.346 62.796 63.200 -0.097 0.000 0.774 10 S HN 1.069 nan 8.310 nan 0.000 0.501 11 A N 0.535 123.315 122.820 -0.066 0.000 2.229 11 A HA 0.757 5.077 4.320 -0.000 0.000 0.211 11 A C 2.297 179.879 177.584 -0.005 0.000 1.193 11 A CA 0.862 52.901 52.037 0.003 0.000 0.879 11 A CB -1.018 17.956 19.000 -0.043 0.000 0.911 11 A HN 0.909 nan 8.150 nan 0.000 0.492 12 A N 1.777 124.543 122.820 -0.090 0.000 1.913 12 A HA -0.291 4.029 4.320 -0.000 0.000 0.236 12 A C 0.411 177.974 177.584 -0.035 0.000 1.760 12 A CA 2.670 54.655 52.037 -0.087 0.000 0.740 12 A CB -2.204 16.809 19.000 0.022 0.000 0.847 12 A HN 0.489 nan 8.150 nan 0.000 0.508 13 P HA -0.150 nan 4.420 nan 0.000 0.216 13 P C 1.507 178.802 177.300 -0.009 0.000 1.153 13 P CA 2.156 65.258 63.100 0.003 0.000 0.858 13 P CB -0.345 31.362 31.700 0.010 0.000 0.789 14 A N -0.253 122.578 122.820 0.018 0.000 2.066 14 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 14 A C 1.385 178.945 177.584 -0.040 0.000 1.157 14 A CA 0.541 52.569 52.037 -0.015 0.000 0.670 14 A CB -0.935 18.127 19.000 0.102 0.000 0.804 14 A HN 0.071 nan 8.150 nan 0.000 0.453 15 I N 3.063 123.625 120.570 -0.013 0.000 2.349 15 I HA 0.069 4.239 4.170 -0.000 0.000 0.302 15 I C 0.755 176.858 176.117 -0.022 0.000 1.180 15 I CA 0.442 61.723 61.300 -0.032 0.000 1.405 15 I CB -1.570 36.287 38.000 -0.239 0.000 1.474 15 I HN 0.300 nan 8.210 nan 0.000 0.632 19 Q N 1.661 121.526 119.800 0.108 0.000 2.061 19 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 19 Q C 1.192 177.228 176.000 0.059 0.000 0.984 19 Q CA 2.183 58.049 55.803 0.105 0.000 0.846 19 Q CB -0.131 28.754 28.738 0.245 0.000 0.902 19 Q HN 0.286 nan 8.270 nan 0.000 0.421 20 D N 0.228 120.716 120.400 0.147 0.000 2.116 20 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 20 D C 1.775 178.265 176.300 0.318 0.000 0.998 20 D CA 1.629 55.768 54.000 0.231 0.000 0.836 20 D CB -0.250 40.639 40.800 0.149 0.000 0.951 20 D HN 0.335 nan 8.370 nan 0.000 0.449 21 A N 0.815 123.785 122.820 0.249 0.000 1.933 21 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 21 A C 2.206 180.053 177.584 0.438 0.000 1.175 21 A CA 0.823 53.079 52.037 0.366 0.000 0.628 21 A CB -0.621 18.510 19.000 0.218 0.000 0.814 21 A HN 0.205 nan 8.150 nan 0.000 0.444 22 L N -0.232 121.144 121.223 0.254 0.000 2.046 22 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 22 L C 2.281 179.273 176.870 0.202 0.000 1.077 22 L CA 1.863 56.834 54.840 0.218 0.000 0.747 22 L CB -0.327 41.785 42.059 0.087 0.000 0.896 22 L HN 0.142 nan 8.230 nan 0.000 0.432 23 V N -1.499 118.470 119.914 0.092 0.000 2.871 23 V HA -0.233 3.887 4.120 -0.000 0.000 0.256 23 V C 2.605 178.773 176.094 0.122 0.000 1.082 23 V CA 1.269 63.589 62.300 0.034 0.000 1.105 23 V CB -0.325 31.362 31.823 -0.227 0.000 0.713 23 V HN 0.759 nan 8.190 nan 0.000 0.473 24 C N -0.414 118.987 119.300 0.169 0.000 2.489 24 C HA -0.138 4.322 4.460 -0.000 0.000 0.279 24 C C 2.532 177.678 174.990 0.260 0.000 1.266 24 C CA 0.885 59.955 59.018 0.087 0.000 1.707 24 C CB -1.009 26.814 27.740 0.138 0.000 2.059 24 C HN 0.622 nan 8.230 nan 0.000 0.481 25 F N 1.018 121.078 119.950 0.184 0.000 2.120 25 F HA -0.164 4.362 4.527 -0.000 0.000 0.300 25 F C 2.030 177.877 175.800 0.078 0.000 1.095 25 F CA 2.010 60.046 58.000 0.060 0.000 1.249 25 F CB -0.334 38.628 39.000 -0.063 0.000 0.995 25 F HN 0.287 nan 8.300 nan 0.000 0.480 26 L N -0.156 121.288 121.223 0.369 0.000 2.093 26 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 26 L C 2.290 179.239 176.870 0.131 0.000 1.085 26 L CA 2.244 57.215 54.840 0.219 0.000 0.755 26 L CB -1.159 40.981 42.059 0.136 0.000 0.904 26 L HN 0.262 nan 8.230 nan 0.000 0.435 27 H N -1.633 117.497 119.070 0.100 0.000 2.321 27 H HA -0.267 4.289 4.556 -0.000 0.000 0.300 27 H C 1.969 177.386 175.328 0.148 0.000 1.087 27 H CA 2.409 58.533 56.048 0.126 0.000 1.319 27 H CB -0.408 29.419 29.762 0.109 0.000 1.379 27 H HN 0.572 nan 8.280 nan 0.000 0.501 28 W N 1.101 122.392 121.300 -0.014 0.000 2.465 28 W HA -0.102 4.558 4.660 -0.000 0.000 0.268 28 W C 1.108 177.551 176.519 -0.126 0.000 1.242 28 W CA 0.903 58.187 57.345 -0.101 0.000 1.248 28 W CB 0.386 29.769 29.460 -0.128 0.000 1.118 28 W HN 0.376 nan 8.180 nan 0.000 0.587 29 E N -0.079 120.090 120.200 -0.050 0.000 2.112 29 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 29 E C 2.194 178.755 176.600 -0.066 0.000 0.979 29 E CA 0.744 57.125 56.400 -0.031 0.000 0.814 29 E CB -0.827 28.872 29.700 -0.001 0.000 0.762 29 E HN 0.154 nan 8.360 nan 0.000 0.460 30 V N 1.529 121.283 119.914 -0.267 0.000 2.233 30 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 30 V C 2.614 178.531 176.094 -0.294 0.000 1.050 30 V CA 1.644 63.666 62.300 -0.464 0.000 1.010 30 V CB -0.656 30.599 31.823 -0.946 0.000 0.637 30 V HN 0.047 nan 8.190 nan 0.000 0.444 31 V N 0.837 120.501 119.914 -0.416 0.000 2.252 31 V HA -0.297 3.822 4.120 -0.000 0.000 0.249 31 V C 2.664 178.459 176.094 -0.498 0.000 1.056 31 V CA 2.695 64.742 62.300 -0.421 0.000 1.022 31 V CB -1.349 30.161 31.823 -0.523 0.000 0.641 31 V HN 0.849 nan 8.190 nan 0.000 0.445 32 T N -2.886 111.238 114.554 -0.716 0.000 3.155 32 T HA -0.151 4.199 4.350 -0.000 0.000 0.264 32 T C 0.872 175.282 174.700 -0.483 0.000 1.160 32 T CA 1.203 62.898 62.100 -0.673 0.000 1.075 32 T CB -0.567 67.848 68.868 -0.755 0.000 0.921 32 T HN 0.669 nan 8.240 nan 0.000 0.533 33 H N -0.127 118.834 119.070 -0.182 0.000 2.481 33 H HA 0.527 5.083 4.556 -0.000 0.000 0.273 33 H C 1.447 176.822 175.328 0.080 0.000 1.145 33 H CA -0.035 55.998 56.048 -0.025 0.000 0.964 33 H CB 0.316 30.095 29.762 0.027 0.000 1.722 33 H HN 0.426 nan 8.280 nan 0.000 0.573 34 G N -0.855 107.895 108.800 -0.084 0.000 2.253 34 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.209 34 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.209 34 G C -0.258 174.226 174.900 -0.694 0.000 0.997 34 G CA -0.477 44.336 45.100 -0.477 0.000 0.640 34 G HN 0.260 nan 8.290 nan 0.000 0.496 38 L N -0.020 121.151 121.223 -0.086 0.000 2.713 38 L HA 0.762 5.102 4.340 -0.000 0.000 0.223 38 L C 1.191 178.047 176.870 -0.025 0.000 1.040 38 L CA 1.500 56.327 54.840 -0.021 0.000 0.894 38 L CB 0.761 42.820 42.059 -0.000 0.000 1.361 38 L HN 1.602 nan 8.230 nan 0.000 0.490 39 G N -1.731 107.032 108.800 -0.062 0.000 2.313 39 G HA2 0.353 4.313 3.960 -0.000 0.000 0.296 39 G HA3 0.353 4.313 3.960 -0.000 0.000 0.296 39 G C -1.976 172.913 174.900 -0.019 0.000 1.356 39 G CA -0.021 45.066 45.100 -0.021 0.000 0.833 39 G HN -0.065 nan 8.290 nan 0.000 0.552 40 V N 0.010 119.937 119.914 0.022 0.000 3.295 40 V HA 0.814 4.934 4.120 -0.000 0.000 0.308 40 V C 1.343 177.457 176.094 0.033 0.000 1.068 40 V CA 1.750 64.078 62.300 0.048 0.000 1.062 40 V CB 1.158 33.024 31.823 0.071 0.000 1.162 40 V HN 2.905 nan 8.190 nan 0.000 0.456 41 G N 3.424 112.247 108.800 0.039 0.000 2.855 41 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.352 41 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.352 41 G C -0.061 174.858 174.900 0.032 0.000 1.415 41 G CA 0.355 45.472 45.100 0.029 0.000 0.871 41 G HN 1.316 nan 8.290 nan 0.000 0.543 42 D N -1.389 119.028 120.400 0.029 0.000 2.441 42 D HA 0.496 5.136 4.640 -0.000 0.000 0.210 42 D C 1.175 177.491 176.300 0.028 0.000 1.102 42 D CA 1.746 55.765 54.000 0.032 0.000 0.840 42 D CB -0.108 40.712 40.800 0.034 0.000 0.990 42 D HN 1.356 nan 8.370 nan 0.000 0.505 43 Q N 0.931 120.745 119.800 0.023 0.000 2.345 43 Q HA 0.629 4.969 4.340 -0.000 0.000 0.268 43 Q C -2.856 173.156 176.000 0.019 0.000 1.054 43 Q CA -2.112 53.703 55.803 0.021 0.000 0.835 43 Q CB 0.546 29.294 28.738 0.017 0.000 1.339 43 Q HN -0.001 nan 8.270 nan 0.000 0.447 44 P HA 0.258 nan 4.420 nan 0.000 0.264 44 P C 0.390 177.699 177.300 0.015 0.000 1.236 44 P CA 0.512 63.623 63.100 0.018 0.000 0.811 44 P CB 0.514 32.226 31.700 0.019 0.000 0.840 45 G N 5.225 114.033 108.800 0.014 0.000 2.631 45 G HA2 0.115 4.074 3.960 -0.000 0.000 0.271 45 G HA3 0.115 4.074 3.960 -0.000 0.000 0.271 45 G C -1.244 173.664 174.900 0.013 0.000 1.302 45 G CA -0.844 44.263 45.100 0.013 0.000 1.002 45 G HN 0.304 nan 8.290 nan 0.000 0.519 46 P HA 0.009 nan 4.420 nan 0.000 0.237 46 P C 0.005 177.312 177.300 0.013 0.000 1.178 46 P CA 0.667 63.773 63.100 0.011 0.000 0.766 46 P CB 0.128 31.834 31.700 0.009 0.000 0.876 47 N N 0.061 118.770 118.700 0.015 0.000 2.541 47 N HA 0.099 4.839 4.740 -0.000 0.000 0.297 47 N C -0.669 174.852 175.510 0.019 0.000 1.503 47 N CA -0.262 52.798 53.050 0.017 0.000 0.919 47 N CB -0.165 38.334 38.487 0.019 0.000 1.305 47 N HN -0.190 nan 8.380 nan 0.000 0.501 48 D N 1.757 122.168 120.400 0.017 0.000 2.801 48 D HA 0.084 4.723 4.640 -0.000 0.000 0.232 48 D C 0.372 176.684 176.300 0.020 0.000 1.128 48 D CA 0.186 54.196 54.000 0.018 0.000 1.003 48 D CB -0.392 40.419 40.800 0.018 0.000 1.110 48 D HN 0.367 nan 8.370 nan 0.000 0.477 49 K N 0.534 120.947 120.400 0.022 0.000 2.416 49 K HA 0.115 4.434 4.320 -0.000 0.000 0.283 49 K C 0.464 177.082 176.600 0.030 0.000 1.037 49 K CA -0.519 55.783 56.287 0.025 0.000 0.995 49 K CB 0.259 32.775 32.500 0.027 0.000 0.938 49 K HN 0.100 nan 8.250 nan 0.000 0.475 50 K N 1.563 121.981 120.400 0.029 0.000 2.436 50 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 50 K C -0.236 176.390 176.600 0.044 0.000 1.044 50 K CA 0.648 56.957 56.287 0.036 0.000 1.028 50 K CB 0.092 32.608 32.500 0.027 0.000 0.919 50 K HN 0.968 nan 8.250 nan 0.000 0.474 51 S N 2.298 118.037 115.700 0.065 0.000 2.565 51 S HA 0.302 4.772 4.470 -0.000 0.000 0.269 51 S C 0.175 174.859 174.600 0.140 0.000 1.153 51 S CA -0.631 57.620 58.200 0.085 0.000 0.835 51 S CB 1.497 64.743 63.200 0.077 0.000 1.122 51 S HN 0.784 nan 8.310 nan 0.000 0.462 52 E N 1.251 121.551 120.200 0.166 0.000 2.385 52 E HA 0.203 4.553 4.350 -0.000 0.000 0.194 52 E C 0.045 176.881 176.600 0.394 0.000 1.013 52 E CA 0.237 56.807 56.400 0.283 0.000 0.866 52 E CB 0.086 29.980 29.700 0.324 0.000 0.832 52 E HN 0.462 nan 8.360 nan 0.000 0.500 53 L N 1.343 122.692 121.223 0.209 0.000 2.466 53 L HA 0.152 4.492 4.340 -0.000 0.000 0.257 53 L C 0.373 177.201 176.870 -0.070 0.000 1.189 53 L CA -0.547 54.336 54.840 0.072 0.000 0.813 53 L CB 0.414 42.481 42.059 0.013 0.000 1.118 53 L HN 0.015 nan 8.230 nan 0.000 0.471 54 L N 2.000 122.977 121.223 -0.410 0.000 2.485 54 L HA 0.133 4.473 4.340 -0.000 0.000 0.275 54 L C -1.935 174.819 176.870 -0.193 0.000 1.207 54 L CA -1.404 53.032 54.840 -0.674 0.000 0.855 54 L CB -0.034 41.178 42.059 -1.412 0.000 1.114 54 L HN 0.370 nan 8.230 nan 0.000 0.485 55 P HA 0.116 nan 4.420 nan 0.000 0.272 55 P C -0.899 176.511 177.300 0.184 0.000 1.240 55 P CA -0.492 62.651 63.100 0.071 0.000 0.791 55 P CB 0.563 32.306 31.700 0.072 0.000 0.978 56 A N 1.297 124.196 122.820 0.131 0.000 2.440 56 A HA 0.467 4.786 4.320 -0.000 0.000 0.251 56 A C 1.302 178.957 177.584 0.117 0.000 1.089 56 A CA 0.453 52.571 52.037 0.134 0.000 0.779 56 A CB -1.306 17.736 19.000 0.071 0.000 1.022 56 A HN 0.875 nan 8.150 nan 0.000 0.492 57 G N 1.291 110.138 108.800 0.078 0.000 2.160 57 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 57 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 57 G C 0.752 175.658 174.900 0.010 0.000 1.008 57 G CA 0.710 45.799 45.100 -0.018 0.000 0.724 57 G HN 1.631 nan 8.290 nan 0.000 0.514 58 W N 1.051 122.357 121.300 0.011 0.000 2.421 58 W HA -0.028 4.632 4.660 -0.000 0.000 0.270 58 W C 0.941 177.536 176.519 0.127 0.000 1.233 58 W CA 1.174 58.555 57.345 0.060 0.000 1.226 58 W CB -0.716 28.769 29.460 0.041 0.000 1.121 58 W HN 0.575 nan 8.180 nan 0.000 0.579 59 N N 0.644 118.853 118.700 -0.819 0.000 2.275 59 N HA -0.043 4.696 4.740 -0.000 0.000 0.236 59 N C 0.536 175.759 175.510 -0.479 0.000 1.154 59 N CA -0.251 52.322 53.050 -0.794 0.000 0.866 59 N CB -1.085 36.566 38.487 -1.395 0.000 1.093 59 N HN 0.017 nan 8.380 nan 0.000 0.515 60 N N 1.045 119.536 118.700 -0.349 0.000 2.270 60 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 60 N C -0.260 175.098 175.510 -0.254 0.000 1.016 60 N CA 0.681 53.581 53.050 -0.249 0.000 0.870 60 N CB -0.061 38.325 38.487 -0.168 0.000 0.979 60 N HN 0.337 nan 8.380 nan 0.000 0.431 61 N N 1.472 119.967 118.700 -0.342 0.000 2.511 61 N HA 0.083 4.822 4.740 -0.000 0.000 0.249 61 N C 0.172 175.367 175.510 -0.525 0.000 0.971 61 N CA -0.242 52.605 53.050 -0.339 0.000 0.938 61 N CB 0.761 39.083 38.487 -0.276 0.000 1.131 61 N HN -0.183 nan 8.380 nan 0.000 0.505 62 K N 1.650 121.855 120.400 -0.325 0.000 2.525 62 K HA 0.040 4.360 4.320 -0.000 0.000 0.192 62 K C 0.021 176.549 176.600 -0.121 0.000 1.029 62 K CA 0.427 56.574 56.287 -0.235 0.000 1.029 62 K CB 0.622 33.084 32.500 -0.062 0.000 0.814 62 K HN 0.543 nan 8.250 nan 0.000 0.503 63 D N -0.071 120.236 120.400 -0.156 0.000 2.380 63 D HA 0.039 4.679 4.640 -0.000 0.000 0.212 63 D C -0.197 176.096 176.300 -0.012 0.000 1.021 63 D CA 0.144 54.121 54.000 -0.038 0.000 0.884 63 D CB 0.599 41.378 40.800 -0.036 0.000 1.001 63 D HN -0.004 nan 8.370 nan 0.000 0.506 64 L N 0.748 121.889 121.223 -0.136 0.000 2.516 64 L HA 0.315 4.654 4.340 -0.000 0.000 0.267 64 L C -2.039 174.734 176.870 -0.161 0.000 0.957 64 L CA -0.760 54.056 54.840 -0.040 0.000 0.860 64 L CB 1.539 43.581 42.059 -0.029 0.000 1.265 64 L HN -0.235 nan 8.230 nan 0.000 0.403 65 Y N 4.207 124.553 120.300 0.075 0.000 2.335 65 Y HA 0.697 5.247 4.550 -0.000 0.000 0.338 65 Y C -0.217 175.748 175.900 0.109 0.000 0.977 65 Y CA -0.779 57.386 58.100 0.109 0.000 1.114 65 Y CB 2.085 40.647 38.460 0.171 0.000 1.182 65 Y HN 0.299 nan 8.280 nan 0.000 0.463 66 V N 6.024 126.061 119.914 0.205 0.000 2.407 66 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 66 V C -0.529 175.649 176.094 0.140 0.000 1.018 66 V CA -0.809 61.578 62.300 0.146 0.000 0.842 66 V CB 1.351 33.222 31.823 0.080 0.000 0.996 66 V HN 0.607 nan 8.190 nan 0.000 0.426 67 L N 5.102 126.405 121.223 0.133 0.000 2.431 67 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 67 L C -0.302 176.547 176.870 -0.034 0.000 0.978 67 L CA -0.679 54.185 54.840 0.040 0.000 0.822 67 L CB 2.869 44.980 42.059 0.088 0.000 1.310 67 L HN 0.518 nan 8.230 nan 0.000 0.409 68 R N 1.841 122.248 120.500 -0.154 0.000 2.393 68 R HA 0.619 4.959 4.340 -0.000 0.000 0.310 68 R C -1.512 174.622 176.300 -0.278 0.000 0.968 68 R CA -0.492 55.543 56.100 -0.107 0.000 0.867 68 R CB 1.610 31.898 30.300 -0.020 0.000 1.124 68 R HN 0.376 nan 8.270 nan 0.000 0.450 69 Y N 0.233 120.587 120.300 0.090 0.000 2.630 69 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 69 Y C 0.041 176.054 175.900 0.189 0.000 1.051 69 Y CA -0.750 57.424 58.100 0.123 0.000 1.121 69 Y CB 2.219 40.718 38.460 0.065 0.000 1.299 69 Y HN 0.418 nan 8.280 nan 0.000 0.498 70 E N 0.845 121.297 120.200 0.420 0.000 2.304 70 E HA 0.152 4.502 4.350 -0.000 0.000 0.277 70 E C -2.004 174.742 176.600 0.242 0.000 0.898 70 E CA -0.769 55.815 56.400 0.306 0.000 0.764 70 E CB 1.730 31.527 29.700 0.162 0.000 1.216 70 E HN 0.642 nan 8.360 nan 0.000 0.419 71 Y N 3.454 123.738 120.300 -0.026 0.000 2.397 71 Y HA 0.160 4.710 4.550 -0.000 0.000 0.335 71 Y C 1.461 177.212 175.900 -0.248 0.000 1.213 71 Y CA 1.432 59.269 58.100 -0.438 0.000 1.391 71 Y CB 1.004 39.125 38.460 -0.565 0.000 1.293 71 Y HN 0.788 nan 8.280 nan 0.000 0.557 72 K N 2.636 122.414 120.400 -1.037 0.000 2.032 72 K HA -0.285 4.035 4.320 -0.000 0.000 0.218 72 K C 1.621 178.059 176.600 -0.271 0.000 1.054 72 K CA 3.011 58.943 56.287 -0.592 0.000 0.941 72 K CB -2.109 30.009 32.500 -0.635 0.000 0.720 72 K HN 0.929 nan 8.250 nan 0.000 0.449 73 D N -0.121 120.196 120.400 -0.140 0.000 2.165 73 D HA 0.307 4.946 4.640 -0.000 0.000 0.213 73 D C 1.695 178.062 176.300 0.112 0.000 0.983 73 D CA 1.027 55.067 54.000 0.066 0.000 0.881 73 D CB -0.907 39.983 40.800 0.150 0.000 1.028 73 D HN 0.836 nan 8.370 nan 0.000 0.457 77 K N 1.073 121.568 120.400 0.158 0.000 2.132 77 K HA 1.008 5.328 4.320 -0.000 0.000 0.241 77 K C -0.164 176.558 176.600 0.204 0.000 1.000 77 K CA -0.243 56.163 56.287 0.198 0.000 0.911 77 K CB 1.231 33.809 32.500 0.131 0.000 1.093 77 K HN 0.573 nan 8.250 nan 0.000 0.460 78 L N 0.705 122.053 121.223 0.209 0.000 2.482 78 L HA 0.528 4.868 4.340 -0.000 0.000 0.263 78 L C -1.631 175.336 176.870 0.162 0.000 0.957 78 L CA -1.149 53.795 54.840 0.173 0.000 0.836 78 L CB 2.156 44.308 42.059 0.156 0.000 1.324 78 L HN 0.689 nan 8.230 nan 0.000 0.406 79 L N 3.684 124.979 121.223 0.119 0.000 2.343 79 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 79 L C -1.124 175.816 176.870 0.117 0.000 0.996 79 L CA -0.262 54.645 54.840 0.112 0.000 0.831 79 L CB 1.792 43.898 42.059 0.078 0.000 1.232 79 L HN 0.265 nan 8.230 nan 0.000 0.413 80 V N 5.274 125.287 119.914 0.166 0.000 2.417 80 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 80 V C -0.286 175.904 176.094 0.159 0.000 1.024 80 V CA -0.654 61.745 62.300 0.165 0.000 0.861 80 V CB 1.752 33.731 31.823 0.260 0.000 0.985 80 V HN 0.664 nan 8.190 nan 0.000 0.436 81 K N 3.581 124.056 120.400 0.126 0.000 2.358 81 K HA 0.778 5.098 4.320 -0.000 0.000 0.260 81 K C -0.511 176.175 176.600 0.144 0.000 0.956 81 K CA -0.274 56.096 56.287 0.137 0.000 0.834 81 K CB 2.031 34.591 32.500 0.101 0.000 1.102 81 K HN 0.769 nan 8.250 nan 0.000 0.431 82 A N 4.457 127.400 122.820 0.205 0.000 2.256 82 A HA 0.506 4.826 4.320 -0.000 0.000 0.317 82 A C -0.583 177.144 177.584 0.239 0.000 1.318 82 A CA -0.651 51.499 52.037 0.188 0.000 0.894 82 A CB -0.078 19.016 19.000 0.156 0.000 1.165 82 A HN 0.740 nan 8.150 nan 0.000 0.525 83 I N 2.709 123.372 120.570 0.155 0.000 2.312 83 I HA 0.205 4.374 4.170 -0.000 0.000 0.290 83 I C 0.239 176.429 176.117 0.122 0.000 1.008 83 I CA -0.026 61.352 61.300 0.129 0.000 1.226 83 I CB 1.802 39.853 38.000 0.085 0.000 1.371 83 I HN 0.556 nan 8.210 nan 0.000 0.468 84 T N 6.062 120.696 114.554 0.134 0.000 2.834 84 T HA 0.349 4.699 4.350 -0.000 0.000 0.298 84 T C -0.024 174.718 174.700 0.071 0.000 0.966 84 T CA -0.321 61.845 62.100 0.111 0.000 1.141 84 T CB 0.601 69.539 68.868 0.117 0.000 0.905 84 T HN 0.276 nan 8.240 nan 0.000 0.535 85 V N 3.616 123.567 119.914 0.062 0.000 2.462 85 V HA 0.328 4.448 4.120 -0.000 0.000 0.288 85 V C 0.478 176.596 176.094 0.040 0.000 1.020 85 V CA -0.851 61.476 62.300 0.045 0.000 0.857 85 V CB 0.522 32.370 31.823 0.041 0.000 1.013 85 V HN 1.041 nan 8.190 nan 0.000 0.431 86 E N 2.206 122.426 120.200 0.033 0.000 3.141 86 E HA -0.307 4.043 4.350 -0.000 0.000 0.398 86 E C 1.034 177.654 176.600 0.033 0.000 1.504 86 E CA 1.493 57.909 56.400 0.027 0.000 1.266 86 E CB -1.153 28.560 29.700 0.022 0.000 1.586 86 E HN 0.634 nan 8.360 nan 0.000 0.497 87 S N -0.069 115.650 115.700 0.031 0.000 2.572 87 S HA 0.315 4.785 4.470 -0.000 0.000 0.228 87 S C -0.592 174.035 174.600 0.045 0.000 0.963 87 S CA 0.043 58.263 58.200 0.033 0.000 0.939 87 S CB 0.514 63.726 63.200 0.020 0.000 0.804 87 S HN 0.265 nan 8.310 nan 0.000 0.480 88 S N 0.904 116.636 115.700 0.053 0.000 2.667 88 S HA 0.654 5.123 4.470 -0.000 0.000 0.292 88 S C -0.868 173.775 174.600 0.071 0.000 1.126 88 S CA -0.669 57.569 58.200 0.064 0.000 0.881 88 S CB 1.456 64.689 63.200 0.054 0.000 1.132 88 S HN 0.217 nan 8.310 nan 0.000 0.492 89 M N 2.032 121.677 119.600 0.074 0.000 2.465 89 M HA 0.532 5.012 4.480 -0.000 0.000 0.316 89 M C -1.265 175.072 176.300 0.060 0.000 1.121 89 M CA -0.421 54.924 55.300 0.075 0.000 0.934 89 M CB 1.695 34.340 32.600 0.074 0.000 1.692 89 M HN 0.430 nan 8.290 nan 0.000 0.444 90 I N 4.334 124.942 120.570 0.063 0.000 2.312 90 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 90 I C -0.601 175.548 176.117 0.053 0.000 1.008 90 I CA -0.616 60.714 61.300 0.050 0.000 1.226 90 I CB 0.863 38.891 38.000 0.048 0.000 1.371 90 I HN 0.527 nan 8.210 nan 0.000 0.468 91 L N 7.087 128.331 121.223 0.035 0.000 2.326 91 L HA 0.427 4.766 4.340 -0.000 0.000 0.278 91 L C 0.175 177.061 176.870 0.026 0.000 1.092 91 L CA -0.175 54.684 54.840 0.032 0.000 0.810 91 L CB 0.763 42.826 42.059 0.007 0.000 1.153 91 L HN 0.675 nan 8.230 nan 0.000 0.439 92 N N 2.595 121.316 118.700 0.035 0.000 2.503 92 N HA 0.448 5.188 4.740 -0.000 0.000 0.287 92 N C -2.083 173.447 175.510 0.033 0.000 1.096 92 N CA -0.349 52.718 53.050 0.029 0.000 0.936 92 N CB 2.472 40.980 38.487 0.035 0.000 1.570 92 N HN 0.307 nan 8.380 nan 0.000 0.504 93 V N 3.455 123.379 119.914 0.016 0.000 2.623 93 V HA 0.490 4.609 4.120 -0.000 0.000 0.304 93 V C -0.540 175.560 176.094 0.010 0.000 1.054 93 V CA -0.735 61.572 62.300 0.011 0.000 0.882 93 V CB 1.716 33.523 31.823 -0.026 0.000 1.002 93 V HN 0.622 nan 8.190 nan 0.000 0.424 94 L N 3.422 124.661 121.223 0.026 0.000 2.313 94 L HA 0.617 4.957 4.340 -0.000 0.000 0.283 94 L C 0.161 177.053 176.870 0.036 0.000 1.013 94 L CA -0.012 54.845 54.840 0.028 0.000 0.816 94 L CB 1.582 43.662 42.059 0.035 0.000 1.236 94 L HN 0.630 nan 8.230 nan 0.000 0.419 95 E N 4.815 125.032 120.200 0.030 0.000 1.941 95 E HA 0.072 4.422 4.350 -0.000 0.000 0.275 95 E C -0.633 175.994 176.600 0.044 0.000 1.113 95 E CA 0.079 56.505 56.400 0.044 0.000 0.878 95 E CB 0.364 30.081 29.700 0.029 0.000 1.070 95 E HN 0.704 nan 8.360 nan 0.000 0.399 96 Y N 1.627 121.962 120.300 0.059 0.000 3.040 96 Y HA 0.274 4.824 4.550 -0.000 0.000 0.356 96 Y C 1.179 177.104 175.900 0.042 0.000 1.096 96 Y CA 0.101 58.231 58.100 0.050 0.000 2.058 96 Y CB -0.547 37.948 38.460 0.059 0.000 2.215 96 Y HN 0.591 nan 8.280 nan 0.000 0.404 97 G N -0.469 108.350 108.800 0.031 0.000 2.761 97 G HA2 0.407 4.367 3.960 -0.000 0.000 0.230 97 G HA3 0.407 4.367 3.960 -0.000 0.000 0.230 97 G C 0.065 174.973 174.900 0.014 0.000 1.659 97 G CA 0.217 45.331 45.100 0.023 0.000 0.998 97 G HN 2.037 nan 8.290 nan 0.000 0.506 98 S N -2.814 112.893 115.700 0.012 0.000 4.487 98 S HA 0.345 4.815 4.470 -0.000 0.000 0.061 98 S C 1.271 175.876 174.600 0.007 0.000 0.856 98 S CA 1.458 59.661 58.200 0.006 0.000 0.965 98 S CB -1.104 62.095 63.200 -0.001 0.000 0.573 98 S HN 2.156 nan 8.310 nan 0.000 0.780 99 Q N -0.630 119.177 119.800 0.012 0.000 2.210 99 Q HA -0.068 4.272 4.340 -0.000 0.000 0.331 99 Q C 0.661 176.666 176.000 0.009 0.000 1.150 99 Q CA 3.104 58.915 55.803 0.013 0.000 1.020 99 Q CB -2.876 25.869 28.738 0.012 0.000 1.313 99 Q HN 2.355 nan 8.270 nan 0.000 0.487 100 Q N -1.105 118.699 119.800 0.006 0.000 2.392 100 Q HA 0.651 4.991 4.340 -0.000 0.000 0.262 100 Q C 0.001 176.003 176.000 0.003 0.000 1.003 100 Q CA 0.448 56.252 55.803 0.002 0.000 0.888 100 Q CB 1.458 30.194 28.738 -0.003 0.000 1.260 100 Q HN 1.281 nan 8.270 nan 0.000 0.435 101 V N 0.652 120.566 119.914 -0.000 0.000 2.623 101 V HA 0.812 4.932 4.120 -0.000 0.000 0.304 101 V C -0.410 175.681 176.094 -0.005 0.000 1.054 101 V CA -0.378 61.922 62.300 0.001 0.000 0.882 101 V CB 1.552 33.379 31.823 0.007 0.000 1.002 101 V HN 1.280 nan 8.190 nan 0.000 0.424 102 A N 3.711 126.525 122.820 -0.010 0.000 2.355 102 A HA 0.923 5.243 4.320 -0.000 0.000 0.324 102 A C -1.055 176.522 177.584 -0.011 0.000 1.117 102 A CA -0.547 51.480 52.037 -0.017 0.000 0.785 102 A CB 1.252 20.232 19.000 -0.034 0.000 1.254 102 A HN 0.741 nan 8.150 nan 0.000 0.453 103 D N -0.074 120.320 120.400 -0.011 0.000 2.645 103 D HA 0.681 5.321 4.640 -0.000 0.000 0.228 103 D C -1.707 174.588 176.300 -0.007 0.000 1.148 103 D CA -0.111 53.886 54.000 -0.003 0.000 0.860 103 D CB 2.350 43.152 40.800 0.003 0.000 1.548 103 D HN 0.406 nan 8.370 nan 0.000 0.460 104 L N 0.601 121.823 121.223 -0.002 0.000 2.735 104 L HA 0.278 4.618 4.340 -0.000 0.000 0.258 104 L C -1.549 175.325 176.870 0.007 0.000 0.920 104 L CA -0.009 54.828 54.840 -0.005 0.000 0.958 104 L CB 1.954 43.998 42.059 -0.025 0.000 1.499 104 L HN 0.352 nan 8.230 nan 0.000 0.441 105 T N 5.367 119.931 114.554 0.017 0.000 2.856 105 T HA 0.834 5.184 4.350 -0.000 0.000 0.283 105 T C -0.807 173.925 174.700 0.052 0.000 1.008 105 T CA -0.446 61.673 62.100 0.033 0.000 0.997 105 T CB 1.388 70.277 68.868 0.035 0.000 0.992 105 T HN 0.493 nan 8.240 nan 0.000 0.454 106 L N 2.796 124.062 121.223 0.072 0.000 2.436 106 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 106 L C -0.139 176.841 176.870 0.183 0.000 0.974 106 L CA -1.034 53.892 54.840 0.142 0.000 0.826 106 L CB 1.900 43.971 42.059 0.020 0.000 1.291 106 L HN 0.507 nan 8.230 nan 0.000 0.406 107 N N 3.364 122.203 118.700 0.232 0.000 2.415 107 N HA 0.188 4.928 4.740 -0.000 0.000 0.250 107 N C 1.023 176.612 175.510 0.132 0.000 1.127 107 N CA -0.053 53.064 53.050 0.112 0.000 0.945 107 N CB 1.064 39.554 38.487 0.006 0.000 1.196 107 N HN 0.666 nan 8.380 nan 0.000 0.499 108 L N 1.975 123.269 121.223 0.119 0.000 2.151 108 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 108 L C 1.357 178.250 176.870 0.039 0.000 1.084 108 L CA 1.180 56.081 54.840 0.101 0.000 0.764 108 L CB -0.226 41.879 42.059 0.076 0.000 0.891 108 L HN 0.440 nan 8.230 nan 0.000 0.435 109 D N -0.085 120.313 120.400 -0.003 0.000 2.218 109 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 109 D C 1.493 177.733 176.300 -0.101 0.000 0.976 109 D CA 1.208 55.185 54.000 -0.039 0.000 0.853 109 D CB -0.106 40.671 40.800 -0.039 0.000 0.939 109 D HN 0.436 nan 8.370 nan 0.000 0.481 110 D N -1.511 118.769 120.400 -0.201 0.000 2.389 110 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 110 D C 1.193 177.193 176.300 -0.500 0.000 1.055 110 D CA 0.262 54.014 54.000 -0.413 0.000 0.856 110 D CB 0.170 40.574 40.800 -0.660 0.000 0.957 110 D HN 0.365 nan 8.370 nan 0.000 0.509 111 Y N -0.407 119.872 120.300 -0.034 0.000 2.526 111 Y HA 0.215 4.765 4.550 -0.000 0.000 0.265 111 Y C 0.717 176.594 175.900 -0.038 0.000 1.092 111 Y CA -0.324 57.751 58.100 -0.042 0.000 1.277 111 Y CB 1.357 39.775 38.460 -0.070 0.000 1.228 111 Y HN -0.211 nan 8.280 nan 0.000 0.507 112 I N 0.595 121.213 120.570 0.080 0.000 2.603 112 I HA 0.219 4.388 4.170 -0.000 0.000 0.300 112 I C -0.876 175.225 176.117 -0.027 0.000 1.017 112 I CA -1.091 60.196 61.300 -0.022 0.000 1.098 112 I CB 1.544 39.544 38.000 -0.001 0.000 1.279 112 I HN -0.008 nan 8.210 nan 0.000 0.437 113 D N 3.857 124.228 120.400 -0.048 0.000 2.441 113 D HA 0.468 5.108 4.640 -0.000 0.000 0.231 113 D C 0.610 176.924 176.300 0.023 0.000 1.073 113 D CA -0.377 53.635 54.000 0.019 0.000 0.850 113 D CB 1.965 42.815 40.800 0.084 0.000 1.062 113 D HN 0.633 nan 8.370 nan 0.000 0.524 114 A N 3.692 126.517 122.820 0.008 0.000 2.172 114 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 114 A C 1.640 179.202 177.584 -0.037 0.000 1.154 114 A CA 0.948 52.983 52.037 -0.003 0.000 0.701 114 A CB -0.074 18.925 19.000 -0.002 0.000 0.789 114 A HN 0.639 nan 8.150 nan 0.000 0.465 115 E N -1.206 118.950 120.200 -0.074 0.000 2.442 115 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 115 E C 0.450 176.728 176.600 -0.537 0.000 1.030 115 E CA 0.252 56.507 56.400 -0.242 0.000 0.869 115 E CB 0.080 29.643 29.700 -0.229 0.000 0.857 115 E HN 0.724 nan 8.360 nan 0.000 0.505 116 H N -0.573 118.492 119.070 -0.008 0.000 2.581 116 H HA 0.154 4.710 4.556 -0.000 0.000 0.275 116 H C 1.526 176.865 175.328 0.019 0.000 1.126 116 H CA -0.069 55.976 56.048 -0.005 0.000 1.097 116 H CB 0.570 30.313 29.762 -0.033 0.000 1.626 116 H HN 0.128 nan 8.280 nan 0.000 0.565 117 L N 0.160 121.441 121.223 0.096 0.000 2.189 117 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 117 L C 2.306 179.335 176.870 0.264 0.000 1.097 117 L CA 1.537 56.476 54.840 0.165 0.000 0.764 117 L CB -0.097 42.026 42.059 0.106 0.000 0.900 117 L HN 0.312 nan 8.230 nan 0.000 0.436 118 G N -2.036 106.871 108.800 0.180 0.000 3.042 118 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.212 118 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.212 118 G C -0.147 174.885 174.900 0.219 0.000 1.166 118 G CA -0.052 45.163 45.100 0.191 0.000 0.767 118 G HN 0.187 nan 8.290 nan 0.000 0.546 119 D N -0.638 119.886 120.400 0.207 0.000 2.389 119 D HA 0.163 4.803 4.640 -0.000 0.000 0.256 119 D C 0.674 176.981 176.300 0.012 0.000 1.239 119 D CA -1.141 52.954 54.000 0.158 0.000 0.925 119 D CB 0.459 41.365 40.800 0.178 0.000 1.145 119 D HN -0.061 nan 8.370 nan 0.000 0.542 120 F N 3.716 123.479 119.950 -0.312 0.000 2.225 120 F HA -0.233 4.293 4.527 -0.000 0.000 0.302 120 F C 1.514 177.050 175.800 -0.439 0.000 1.068 120 F CA 1.753 59.300 58.000 -0.754 0.000 1.327 120 F CB 0.174 38.588 39.000 -0.977 0.000 1.043 120 F HN 0.523 nan 8.300 nan 0.000 0.506 121 H N -0.546 118.438 119.070 -0.144 0.000 2.547 121 H HA 0.163 4.719 4.556 -0.000 0.000 0.272 121 H C 1.543 176.729 175.328 -0.237 0.000 0.989 121 H CA 0.877 56.813 56.048 -0.187 0.000 1.214 121 H CB 0.040 29.802 29.762 0.000 0.000 1.389 121 H HN 0.348 nan 8.280 nan 0.000 0.577 122 R N -0.554 119.858 120.500 -0.147 0.000 2.535 122 R HA 0.103 4.443 4.340 -0.000 0.000 0.323 122 R C 1.415 177.600 176.300 -0.192 0.000 0.979 122 R CA 0.034 56.008 56.100 -0.209 0.000 1.120 122 R CB 0.683 30.758 30.300 -0.375 0.000 1.306 122 R HN 0.020 nan 8.270 nan 0.000 0.540 123 T N -0.012 114.372 114.554 -0.284 0.000 2.746 123 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 123 T C 0.092 174.492 174.700 -0.501 0.000 1.039 123 T CA 1.349 63.218 62.100 -0.385 0.000 1.142 123 T CB -0.094 68.426 68.868 -0.580 0.000 0.866 123 T HN 0.106 nan 8.240 nan 0.000 0.444 124 Y N 1.550 121.745 120.300 -0.175 0.000 2.404 124 Y HA 0.328 4.878 4.550 -0.000 0.000 0.344 124 Y C 1.296 177.155 175.900 -0.069 0.000 0.970 124 Y CA -0.718 57.326 58.100 -0.093 0.000 1.180 124 Y CB 0.879 39.298 38.460 -0.069 0.000 1.138 124 Y HN -0.081 nan 8.280 nan 0.000 0.510 125 K N 1.454 121.898 120.400 0.074 0.000 2.167 125 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 125 K C 0.115 176.749 176.600 0.057 0.000 1.052 125 K CA 0.828 57.130 56.287 0.026 0.000 0.956 125 K CB 0.242 32.730 32.500 -0.020 0.000 0.735 125 K HN 0.512 nan 8.250 nan 0.000 0.451 126 N N 0.368 119.153 118.700 0.142 0.000 2.703 126 N HA 0.062 4.802 4.740 -0.000 0.000 0.283 126 N C 0.060 175.637 175.510 0.112 0.000 1.851 126 N CA 0.037 53.169 53.050 0.137 0.000 0.826 126 N CB 1.248 39.843 38.487 0.179 0.000 1.239 126 N HN 0.004 nan 8.380 nan 0.000 0.495 127 S N -0.012 115.741 115.700 0.088 0.000 2.378 127 S HA -0.326 4.144 4.470 -0.000 0.000 0.229 127 S C 1.971 176.619 174.600 0.080 0.000 1.052 127 S CA 2.163 60.420 58.200 0.095 0.000 1.084 127 S CB -0.444 62.813 63.200 0.094 0.000 0.950 127 S HN 0.597 nan 8.310 nan 0.000 0.440 128 E N 1.478 121.712 120.200 0.057 0.000 2.072 128 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 128 E C 1.892 178.523 176.600 0.052 0.000 0.985 128 E CA 1.346 57.779 56.400 0.054 0.000 0.801 128 E CB -1.024 28.702 29.700 0.043 0.000 0.750 128 E HN 0.826 nan 8.360 nan 0.000 0.452 129 E N -0.573 119.664 120.200 0.062 0.000 2.051 129 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 129 E C 2.198 178.794 176.600 -0.007 0.000 0.991 129 E CA 1.287 57.729 56.400 0.070 0.000 0.799 129 E CB -0.132 29.660 29.700 0.153 0.000 0.748 129 E HN 0.391 nan 8.360 nan 0.000 0.449 130 L N 1.627 122.778 121.223 -0.120 0.000 2.042 130 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 130 L C 2.503 179.227 176.870 -0.243 0.000 1.076 130 L CA 1.898 56.453 54.840 -0.475 0.000 0.749 130 L CB -0.632 40.926 42.059 -0.835 0.000 0.893 130 L HN 0.040 nan 8.230 nan 0.000 0.432 131 R N -0.794 119.708 120.500 0.003 0.000 2.082 131 R HA -0.170 4.169 4.340 -0.000 0.000 0.234 131 R C 2.239 178.570 176.300 0.052 0.000 1.136 131 R CA 2.059 58.264 56.100 0.174 0.000 0.935 131 R CB -0.347 30.080 30.300 0.212 0.000 0.842 131 R HN 0.584 nan 8.270 nan 0.000 0.430 132 S N 1.041 116.757 115.700 0.027 0.000 2.351 132 S HA -0.164 4.306 4.470 -0.000 0.000 0.220 132 S C 1.930 176.515 174.600 -0.024 0.000 1.035 132 S CA 1.241 59.446 58.200 0.008 0.000 1.031 132 S CB -0.607 62.603 63.200 0.016 0.000 0.928 132 S HN 0.391 nan 8.310 nan 0.000 0.433 133 R N 0.928 121.404 120.500 -0.040 0.000 2.119 133 R HA -0.078 4.261 4.340 -0.000 0.000 0.246 133 R C 2.304 178.559 176.300 -0.075 0.000 1.146 133 R CA 1.617 57.684 56.100 -0.056 0.000 0.962 133 R CB -0.800 29.456 30.300 -0.074 0.000 0.863 133 R HN 0.479 nan 8.270 nan 0.000 0.442 134 I N 0.114 120.631 120.570 -0.089 0.000 2.286 134 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 134 I C 2.384 178.431 176.117 -0.117 0.000 1.104 134 I CA 0.840 62.084 61.300 -0.093 0.000 1.397 134 I CB -0.208 37.757 38.000 -0.058 0.000 1.072 134 I HN -0.066 nan 8.210 nan 0.000 0.417 135 V N 0.910 120.751 119.914 -0.122 0.000 2.295 135 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 135 V C 2.474 178.495 176.094 -0.120 0.000 1.049 135 V CA 2.337 64.526 62.300 -0.185 0.000 1.024 135 V CB -0.727 31.009 31.823 -0.144 0.000 0.648 135 V HN 0.589 nan 8.190 nan 0.000 0.447 136 S N -0.325 115.332 115.700 -0.071 0.000 2.607 136 S HA 0.120 4.590 4.470 -0.000 0.000 0.224 136 S C 1.522 176.094 174.600 -0.046 0.000 0.969 136 S CA 0.843 59.015 58.200 -0.046 0.000 0.927 136 S CB 0.384 63.570 63.200 -0.024 0.000 0.772 136 S HN 0.584 nan 8.310 nan 0.000 0.533 137 G N 0.300 109.064 108.800 -0.060 0.000 2.695 137 G HA2 0.350 4.310 3.960 -0.000 0.000 0.205 137 G HA3 0.350 4.310 3.960 -0.000 0.000 0.205 137 G C 0.965 175.829 174.900 -0.060 0.000 1.068 137 G CA 0.119 45.189 45.100 -0.050 0.000 0.842 137 G HN 0.439 nan 8.290 nan 0.000 0.628 138 I N 0.708 121.226 120.570 -0.087 0.000 4.197 138 I HA 0.251 4.421 4.170 -0.000 0.000 0.307 138 I C 1.984 178.023 176.117 -0.131 0.000 1.236 138 I CA 0.233 61.472 61.300 -0.101 0.000 1.321 138 I CB -0.151 37.782 38.000 -0.110 0.000 1.309 138 I HN -0.027 nan 8.210 nan 0.000 0.450 139 I N 1.080 121.552 120.570 -0.164 0.000 2.339 139 I HA -0.083 4.086 4.170 -0.000 0.000 0.245 139 I C 2.490 178.551 176.117 -0.092 0.000 1.096 139 I CA 1.172 62.367 61.300 -0.176 0.000 1.408 139 I CB -1.753 36.062 38.000 -0.309 0.000 1.092 139 I HN 0.104 nan 8.210 nan 0.000 0.423 140 T N 3.206 117.709 114.554 -0.085 0.000 2.570 140 T HA -0.091 4.258 4.350 -0.000 0.000 0.266 140 T C -1.167 173.514 174.700 -0.033 0.000 1.071 140 T CA 1.319 63.392 62.100 -0.044 0.000 1.172 140 T CB -1.912 66.933 68.868 -0.038 0.000 0.864 140 T HN 0.280 nan 8.240 nan 0.000 0.421 141 P HA 0.086 nan 4.420 nan 0.000 0.248 141 P C 0.435 177.718 177.300 -0.028 0.000 1.553 141 P CA 0.146 63.228 63.100 -0.030 0.000 0.901 141 P CB -1.628 30.054 31.700 -0.030 0.000 1.816 142 I N 0.000 120.557 120.570 -0.022 0.000 2.984 142 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 142 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 142 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494