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 1hv4_1_F DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFSSFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFAK EFTPDCQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.964 176.094 -0.217 0.000 1.182 1 V CA 0.000 62.164 62.300 -0.227 0.000 1.235 1 V CB 0.000 31.554 31.823 -0.449 0.000 1.184 2 H N 0.315 119.130 119.070 -0.425 0.000 2.481 2 H HA 0.450 5.006 4.556 0.000 0.000 0.333 2 H C -2.042 173.009 175.328 -0.461 0.000 1.066 2 H CA -0.517 55.351 56.048 -0.300 0.000 1.209 2 H CB 1.218 30.870 29.762 -0.184 0.000 1.445 2 H HN 0.655 nan 8.280 nan 0.000 0.488 3 W N 4.403 125.405 121.300 -0.495 0.000 2.329 3 W HA 0.228 4.889 4.660 0.001 0.000 0.312 3 W C 0.364 176.559 176.519 -0.540 0.000 1.054 3 W CA -0.774 56.311 57.345 -0.434 0.000 1.245 3 W CB 1.358 30.668 29.460 -0.249 0.000 1.255 3 W HN 0.564 nan 8.180 nan 0.000 0.436 4 S N 1.502 117.041 115.700 -0.268 0.000 2.573 4 S HA 0.302 4.772 4.470 0.000 0.000 0.277 4 S C 1.266 175.846 174.600 -0.034 0.000 1.346 4 S CA -0.024 58.083 58.200 -0.156 0.000 1.034 4 S CB 1.468 64.630 63.200 -0.062 0.000 0.879 4 S HN 0.696 nan 8.310 nan 0.000 0.528 5 A N 1.754 124.567 122.820 -0.013 0.000 2.024 5 A HA -0.119 4.201 4.320 0.000 0.000 0.220 5 A C 2.205 179.789 177.584 0.001 0.000 1.164 5 A CA 1.448 53.486 52.037 0.001 0.000 0.643 5 A CB -0.694 18.312 19.000 0.011 0.000 0.806 5 A HN 0.926 nan 8.150 nan 0.000 0.451 6 E N 0.327 120.530 120.200 0.005 0.000 2.076 6 E HA -0.149 4.201 4.350 0.000 0.000 0.190 6 E C 1.612 178.216 176.600 0.006 0.000 0.979 6 E CA 1.038 57.443 56.400 0.008 0.000 0.807 6 E CB -0.792 28.915 29.700 0.011 0.000 0.761 6 E HN 0.751 nan 8.360 nan 0.000 0.454 7 E N 1.474 121.686 120.200 0.020 0.000 2.086 7 E HA -0.217 4.133 4.350 0.000 0.000 0.200 7 E C 2.086 178.662 176.600 -0.039 0.000 1.012 7 E CA 1.694 58.119 56.400 0.043 0.000 0.812 7 E CB -0.073 29.735 29.700 0.181 0.000 0.743 7 E HN 0.263 nan 8.360 nan 0.000 0.453 8 K N 0.493 120.859 120.400 -0.057 0.000 2.002 8 K HA -0.217 4.103 4.320 0.000 0.000 0.209 8 K C 2.367 178.909 176.600 -0.097 0.000 1.048 8 K CA 1.299 57.493 56.287 -0.156 0.000 0.930 8 K CB -0.251 32.171 32.500 -0.130 0.000 0.714 8 K HN 0.156 nan 8.250 nan 0.000 0.438 9 Q N 1.110 120.889 119.800 -0.036 0.000 2.014 9 Q HA -0.230 4.110 4.340 0.000 0.000 0.207 9 Q C 2.148 178.165 176.000 0.029 0.000 0.993 9 Q CA 1.486 57.290 55.803 0.002 0.000 0.850 9 Q CB -0.073 28.673 28.738 0.014 0.000 0.916 9 Q HN 0.210 nan 8.270 nan 0.000 0.417 10 L N 0.585 121.826 121.223 0.029 0.000 2.021 10 L HA -0.253 4.087 4.340 0.000 0.000 0.215 10 L C 2.490 179.450 176.870 0.150 0.000 1.074 10 L CA 1.709 56.596 54.840 0.079 0.000 0.760 10 L CB -1.155 40.938 42.059 0.057 0.000 0.889 10 L HN 0.414 nan 8.230 nan 0.000 0.433 11 I N -0.551 120.018 120.570 -0.002 0.000 2.193 11 I HA -0.268 3.902 4.170 0.000 0.000 0.240 11 I C 2.568 178.774 176.117 0.149 0.000 1.084 11 I CA 1.696 62.943 61.300 -0.087 0.000 1.365 11 I CB -0.477 37.171 38.000 -0.588 0.000 1.064 11 I HN 0.354 nan 8.210 nan 0.000 0.410 12 T N -1.149 113.435 114.554 0.050 0.000 2.833 12 T HA -0.073 4.278 4.350 0.000 0.000 0.269 12 T C 1.940 176.792 174.700 0.254 0.000 1.054 12 T CA 1.083 63.277 62.100 0.156 0.000 1.135 12 T CB -1.101 67.801 68.868 0.057 0.000 0.869 12 T HN 0.430 nan 8.240 nan 0.000 0.466 13 G N 1.678 110.594 108.800 0.193 0.000 2.453 13 G HA2 -0.076 3.884 3.960 0.000 0.000 0.215 13 G HA3 -0.076 3.884 3.960 0.000 0.000 0.215 13 G C 1.408 176.439 174.900 0.217 0.000 1.201 13 G CA 0.806 46.011 45.100 0.176 0.000 0.784 13 G HN 0.449 nan 8.290 nan 0.000 0.545 14 L N -0.079 121.293 121.223 0.247 0.000 2.081 14 L HA -0.048 4.293 4.340 0.000 0.000 0.212 14 L C 2.428 179.437 176.870 0.231 0.000 1.080 14 L CA 1.708 56.637 54.840 0.149 0.000 0.754 14 L CB -0.456 41.652 42.059 0.082 0.000 0.893 14 L HN 0.539 nan 8.230 nan 0.000 0.433 15 W N 0.159 121.589 121.300 0.216 0.000 2.318 15 W HA -0.245 4.415 4.660 0.000 0.000 0.313 15 W C 2.002 178.606 176.519 0.142 0.000 1.221 15 W CA 1.378 58.849 57.345 0.211 0.000 1.266 15 W CB -0.500 29.090 29.460 0.216 0.000 1.150 15 W HN 0.352 nan 8.180 nan 0.000 0.496 16 G N 0.665 109.512 108.800 0.079 0.000 2.485 16 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 16 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 16 G C 1.398 176.255 174.900 -0.071 0.000 1.115 16 G CA 1.278 46.344 45.100 -0.057 0.000 0.751 16 G HN 0.222 nan 8.290 nan 0.000 0.567 17 K N -0.320 120.108 120.400 0.047 0.000 2.186 17 K HA 0.175 4.495 4.320 0.000 0.000 0.202 17 K C 1.022 177.676 176.600 0.091 0.000 1.052 17 K CA -0.228 56.131 56.287 0.120 0.000 0.965 17 K CB -0.016 32.719 32.500 0.393 0.000 0.746 17 K HN 0.140 nan 8.250 nan 0.000 0.457 18 V N 3.381 123.353 119.914 0.096 0.000 2.539 18 V HA -0.105 4.016 4.120 0.000 0.000 0.300 18 V C 0.340 176.345 176.094 -0.149 0.000 1.019 18 V CA -0.033 62.291 62.300 0.040 0.000 1.160 18 V CB -0.063 31.687 31.823 -0.121 0.000 0.901 18 V HN 0.317 nan 8.190 nan 0.000 0.481 19 N N 4.918 123.571 118.700 -0.078 0.000 2.602 19 N HA 0.082 4.823 4.740 0.000 0.000 0.238 19 N C 0.976 176.443 175.510 -0.073 0.000 1.084 19 N CA 0.051 53.035 53.050 -0.110 0.000 0.952 19 N CB 1.415 39.827 38.487 -0.124 0.000 1.244 19 N HN 0.612 nan 8.380 nan 0.000 0.512 20 V N 2.522 122.376 119.914 -0.101 0.000 2.546 20 V HA -0.225 3.896 4.120 0.000 0.000 0.254 20 V C 1.980 178.073 176.094 -0.002 0.000 1.076 20 V CA 2.070 64.353 62.300 -0.028 0.000 1.087 20 V CB -1.117 30.710 31.823 0.007 0.000 0.674 20 V HN 0.487 nan 8.190 nan 0.000 0.470 21 A N 0.902 123.708 122.820 -0.023 0.000 1.845 21 A HA -0.204 4.116 4.320 0.000 0.000 0.215 21 A C 1.919 179.498 177.584 -0.008 0.000 1.195 21 A CA 2.183 54.210 52.037 -0.016 0.000 0.616 21 A CB -1.000 17.981 19.000 -0.032 0.000 0.832 21 A HN 0.574 nan 8.150 nan 0.000 0.443 22 D N -0.614 119.776 120.400 -0.016 0.000 2.097 22 D HA -0.099 4.541 4.640 0.000 0.000 0.197 22 D C 2.064 178.413 176.300 0.082 0.000 0.984 22 D CA 1.404 55.410 54.000 0.010 0.000 0.826 22 D CB -0.725 40.046 40.800 -0.050 0.000 0.973 22 D HN 0.431 nan 8.370 nan 0.000 0.460 23 C N 0.679 120.040 119.300 0.102 0.000 2.436 23 C HA -0.036 4.424 4.460 0.000 0.000 0.277 23 C C 2.828 177.821 174.990 0.005 0.000 1.241 23 C CA 1.065 60.127 59.018 0.074 0.000 1.721 23 C CB -1.289 26.487 27.740 0.060 0.000 2.043 23 C HN 0.476 nan 8.230 nan 0.000 0.472 24 G N 0.300 109.108 108.800 0.013 0.000 2.469 24 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 24 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 24 G C 1.837 176.744 174.900 0.011 0.000 1.150 24 G CA 1.252 46.359 45.100 0.012 0.000 0.763 24 G HN 0.647 nan 8.290 nan 0.000 0.561 25 A N 0.675 123.502 122.820 0.013 0.000 1.872 25 A HA 0.060 4.380 4.320 0.000 0.000 0.214 25 A C 2.156 179.742 177.584 0.004 0.000 1.187 25 A CA 2.073 54.116 52.037 0.011 0.000 0.614 25 A CB -0.485 18.520 19.000 0.007 0.000 0.826 25 A HN 0.377 nan 8.150 nan 0.000 0.442 26 E N 0.353 120.555 120.200 0.003 0.000 2.070 26 E HA -0.166 4.184 4.350 0.000 0.000 0.197 26 E C 1.997 178.574 176.600 -0.038 0.000 1.004 26 E CA 1.879 58.268 56.400 -0.018 0.000 0.805 26 E CB -0.433 29.251 29.700 -0.027 0.000 0.744 26 E HN 0.497 nan 8.360 nan 0.000 0.451 27 A N 0.236 123.032 122.820 -0.039 0.000 1.835 27 A HA -0.142 4.178 4.320 0.000 0.000 0.215 27 A C 2.270 179.856 177.584 0.003 0.000 1.199 27 A CA 1.546 53.564 52.037 -0.032 0.000 0.615 27 A CB -1.081 17.897 19.000 -0.037 0.000 0.838 27 A HN 0.368 nan 8.150 nan 0.000 0.444 28 L N -0.342 120.896 121.223 0.024 0.000 2.127 28 L HA -0.148 4.192 4.340 0.000 0.000 0.211 28 L C 2.734 179.609 176.870 0.009 0.000 1.089 28 L CA 1.918 56.782 54.840 0.040 0.000 0.757 28 L CB -0.532 41.558 42.059 0.052 0.000 0.899 28 L HN 0.417 nan 8.230 nan 0.000 0.434 29 A N -0.392 122.426 122.820 -0.003 0.000 1.835 29 A HA -0.249 4.071 4.320 0.000 0.000 0.215 29 A C 2.382 179.947 177.584 -0.033 0.000 1.199 29 A CA 1.932 53.961 52.037 -0.014 0.000 0.615 29 A CB -0.621 18.370 19.000 -0.014 0.000 0.838 29 A HN 0.440 nan 8.150 nan 0.000 0.444 30 R N -1.090 119.382 120.500 -0.047 0.000 2.117 30 R HA -0.175 4.165 4.340 0.000 0.000 0.243 30 R C 2.130 178.364 176.300 -0.111 0.000 1.143 30 R CA 1.524 57.574 56.100 -0.084 0.000 0.968 30 R CB -0.645 29.605 30.300 -0.084 0.000 0.863 30 R HN 0.533 nan 8.270 nan 0.000 0.444 31 L N 1.047 122.247 121.223 -0.038 0.000 1.994 31 L HA -0.171 4.169 4.340 0.000 0.000 0.208 31 L C 1.990 178.830 176.870 -0.049 0.000 1.071 31 L CA 1.698 56.543 54.840 0.008 0.000 0.745 31 L CB -0.325 41.801 42.059 0.112 0.000 0.892 31 L HN 0.125 nan 8.230 nan 0.000 0.431 32 L N -0.918 120.294 121.223 -0.017 0.000 2.083 32 L HA -0.240 4.100 4.340 0.000 0.000 0.209 32 L C 2.501 179.323 176.870 -0.079 0.000 1.083 32 L CA 1.550 56.379 54.840 -0.018 0.000 0.752 32 L CB -0.594 41.477 42.059 0.022 0.000 0.899 32 L HN 0.314 nan 8.230 nan 0.000 0.433 33 I N -1.075 119.435 120.570 -0.100 0.000 2.286 33 I HA -0.201 3.969 4.170 0.000 0.000 0.245 33 I C 2.356 178.359 176.117 -0.190 0.000 1.104 33 I CA 0.831 62.063 61.300 -0.114 0.000 1.397 33 I CB -0.189 37.756 38.000 -0.093 0.000 1.072 33 I HN -0.014 nan 8.210 nan 0.000 0.417 34 V N -0.499 119.213 119.914 -0.337 0.000 2.407 34 V HA -0.182 3.938 4.120 0.000 0.000 0.245 34 V C 0.340 176.061 176.094 -0.621 0.000 1.041 34 V CA 1.281 63.251 62.300 -0.550 0.000 1.040 34 V CB -0.534 30.759 31.823 -0.884 0.000 0.671 34 V HN 0.299 nan 8.190 nan 0.000 0.455 35 Y N -0.468 119.629 120.300 -0.338 0.000 2.836 35 Y HA 0.401 4.952 4.550 0.000 0.000 0.359 35 Y C -1.672 173.729 175.900 -0.832 0.000 1.060 35 Y CA -3.616 53.979 58.100 -0.841 0.000 1.161 35 Y CB -0.185 37.617 38.460 -1.096 0.000 1.225 35 Y HN 0.193 nan 8.280 nan 0.000 0.621 36 P HA -0.273 nan 4.420 nan 0.000 0.220 36 P C 1.440 178.738 177.300 -0.004 0.000 1.155 36 P CA 2.535 65.595 63.100 -0.066 0.000 0.880 36 P CB -0.081 31.664 31.700 0.075 0.000 0.790 37 W N 0.014 121.393 121.300 0.130 0.000 2.341 37 W HA -0.187 4.473 4.660 0.000 0.000 0.283 37 W C 1.674 178.284 176.519 0.152 0.000 1.215 37 W CA 1.779 59.187 57.345 0.105 0.000 1.211 37 W CB -2.661 26.851 29.460 0.087 0.000 1.131 37 W HN -0.024 nan 8.180 nan 0.000 0.552 38 T N -1.560 112.883 114.554 -0.186 0.000 2.929 38 T HA -0.243 4.108 4.350 0.000 0.000 0.271 38 T C 1.573 176.407 174.700 0.224 0.000 1.085 38 T CA 1.674 63.835 62.100 0.103 0.000 1.125 38 T CB -0.675 68.187 68.868 -0.009 0.000 0.874 38 T HN 0.504 nan 8.240 nan 0.000 0.494 39 Q N 0.514 120.397 119.800 0.139 0.000 2.181 39 Q HA -0.093 4.247 4.340 0.000 0.000 0.205 39 Q C 2.536 178.575 176.000 0.065 0.000 0.980 39 Q CA 1.165 57.057 55.803 0.148 0.000 0.862 39 Q CB -0.283 28.510 28.738 0.091 0.000 0.905 39 Q HN 0.553 nan 8.270 nan 0.000 0.429 40 R N -0.004 120.499 120.500 0.005 0.000 2.117 40 R HA -0.172 4.169 4.340 0.000 0.000 0.243 40 R C 1.404 177.510 176.300 -0.323 0.000 1.143 40 R CA 1.403 57.401 56.100 -0.170 0.000 0.968 40 R CB -0.100 30.034 30.300 -0.276 0.000 0.863 40 R HN 0.227 nan 8.270 nan 0.000 0.444 41 F N -1.454 118.305 119.950 -0.318 0.000 2.802 41 F HA 0.036 4.564 4.527 0.000 0.000 0.300 41 F C 0.524 175.800 175.800 -0.874 0.000 1.168 41 F CA 0.501 58.155 58.000 -0.575 0.000 1.433 41 F CB 0.316 38.869 39.000 -0.745 0.000 1.115 41 F HN -0.068 nan 8.300 nan 0.000 0.582 42 F N -1.006 118.839 119.950 -0.174 0.000 2.881 42 F HA 0.134 4.661 4.527 0.000 0.000 0.343 42 F C 1.702 177.283 175.800 -0.364 0.000 1.233 42 F CA -0.439 57.208 58.000 -0.589 0.000 1.262 42 F CB -0.197 38.253 39.000 -0.916 0.000 0.980 42 F HN -0.124 nan 8.300 nan 0.000 0.506 43 S N -0.895 114.770 115.700 -0.059 0.000 2.419 43 S HA -0.211 4.259 4.470 0.000 0.000 0.233 43 S C 1.995 176.655 174.600 0.101 0.000 1.016 43 S CA 1.259 59.468 58.200 0.016 0.000 0.974 43 S CB -0.616 62.576 63.200 -0.014 0.000 0.786 43 S HN 0.439 nan 8.310 nan 0.000 0.492 44 S N 0.357 116.149 115.700 0.153 0.000 2.660 44 S HA 0.221 4.691 4.470 0.000 0.000 0.223 44 S C 0.754 175.692 174.600 0.564 0.000 0.963 44 S CA -0.315 58.064 58.200 0.299 0.000 0.932 44 S CB -1.100 62.289 63.200 0.315 0.000 0.775 44 S HN 0.655 nan 8.310 nan 0.000 0.531 45 F N 1.626 121.631 119.950 0.093 0.000 2.641 45 F HA 0.370 4.898 4.527 0.000 0.000 0.302 45 F C 1.893 177.720 175.800 0.044 0.000 1.098 45 F CA -0.360 57.676 58.000 0.060 0.000 1.318 45 F CB 0.150 39.179 39.000 0.048 0.000 1.035 45 F HN 0.512 nan 8.300 nan 0.000 0.551 46 G N 1.753 110.688 108.800 0.225 0.000 2.531 46 G HA2 -0.389 3.571 3.960 0.000 0.000 0.274 46 G HA3 -0.389 3.571 3.960 0.000 0.000 0.274 46 G C -0.271 174.699 174.900 0.116 0.000 1.159 46 G CA -0.110 45.070 45.100 0.132 0.000 0.969 46 G HN 0.389 nan 8.290 nan 0.000 0.554 47 N N 0.687 119.439 118.700 0.086 0.000 2.483 47 N HA 0.479 5.219 4.740 0.000 0.000 0.264 47 N C 0.613 176.170 175.510 0.079 0.000 1.197 47 N CA 0.413 53.504 53.050 0.069 0.000 0.927 47 N CB 0.169 38.684 38.487 0.047 0.000 1.065 47 N HN 0.589 nan 8.380 nan 0.000 0.461 48 L N 2.300 123.563 121.223 0.068 0.000 3.524 48 L HA 0.158 4.498 4.340 0.000 0.000 0.337 48 L C 1.186 178.082 176.870 0.044 0.000 1.330 48 L CA -0.146 54.731 54.840 0.063 0.000 0.966 48 L CB 0.049 42.154 42.059 0.078 0.000 1.395 48 L HN 0.536 nan 8.230 nan 0.000 0.616 49 S N 0.296 116.019 115.700 0.038 0.000 2.399 49 S HA -0.049 4.421 4.470 0.000 0.000 0.231 49 S C 0.891 175.505 174.600 0.023 0.000 1.022 49 S CA 1.368 59.586 58.200 0.029 0.000 0.983 49 S CB 0.151 63.367 63.200 0.026 0.000 0.803 49 S HN 0.633 nan 8.310 nan 0.000 0.480 50 S N -1.383 114.329 115.700 0.019 0.000 2.607 50 S HA 0.599 5.069 4.470 0.000 0.000 0.273 50 S C -2.654 171.951 174.600 0.007 0.000 1.148 50 S CA -1.258 56.950 58.200 0.012 0.000 0.833 50 S CB 1.378 64.583 63.200 0.009 0.000 1.130 50 S HN -0.083 nan 8.310 nan 0.000 0.470 51 P HA -0.133 nan 4.420 nan 0.000 0.211 51 P C 1.674 178.971 177.300 -0.005 0.000 1.181 51 P CA 2.209 65.303 63.100 -0.009 0.000 0.929 51 P CB -0.366 31.325 31.700 -0.015 0.000 0.789 52 T N -1.533 113.018 114.554 -0.004 0.000 2.822 52 T HA -0.174 4.176 4.350 0.000 0.000 0.270 52 T C 1.603 176.304 174.700 0.002 0.000 1.064 52 T CA 1.446 63.544 62.100 -0.003 0.000 1.131 52 T CB -0.880 67.986 68.868 -0.004 0.000 0.858 52 T HN 0.035 nan 8.240 nan 0.000 0.483 53 A N -0.112 122.711 122.820 0.007 0.000 2.119 53 A HA 0.239 4.559 4.320 0.000 0.000 0.216 53 A C 2.104 179.698 177.584 0.018 0.000 1.152 53 A CA 0.618 52.663 52.037 0.013 0.000 0.708 53 A CB -0.331 18.680 19.000 0.017 0.000 0.805 53 A HN 0.645 nan 8.150 nan 0.000 0.460 54 I N -0.677 119.903 120.570 0.015 0.000 2.628 54 I HA -0.074 4.097 4.170 0.000 0.000 0.255 54 I C 1.772 177.896 176.117 0.012 0.000 1.119 54 I CA 0.163 61.476 61.300 0.021 0.000 1.448 54 I CB -0.126 37.883 38.000 0.016 0.000 1.133 54 I HN 0.146 nan 8.210 nan 0.000 0.438 55 L N 0.943 122.167 121.223 0.002 0.000 2.043 55 L HA -0.167 4.173 4.340 0.000 0.000 0.212 55 L C 2.617 179.486 176.870 -0.001 0.000 1.075 55 L CA 2.356 57.195 54.840 -0.002 0.000 0.752 55 L CB -2.292 39.763 42.059 -0.007 0.000 0.891 55 L HN 0.283 nan 8.230 nan 0.000 0.432 56 G N -0.852 107.948 108.800 -0.000 0.000 2.403 56 G HA2 -0.239 3.722 3.960 0.000 0.000 0.216 56 G HA3 -0.239 3.722 3.960 0.000 0.000 0.216 56 G C 0.879 175.778 174.900 -0.003 0.000 1.154 56 G CA 0.046 45.145 45.100 -0.003 0.000 0.784 56 G HN 0.519 nan 8.290 nan 0.000 0.538 57 N N 1.702 120.406 118.700 0.006 0.000 2.315 57 N HA 0.001 4.741 4.740 0.000 0.000 0.270 57 N C -0.964 174.536 175.510 -0.018 0.000 1.329 57 N CA -0.605 52.447 53.050 0.004 0.000 0.860 57 N CB 1.278 39.787 38.487 0.036 0.000 1.095 57 N HN 0.064 nan 8.380 nan 0.000 0.487 58 P HA -0.155 nan 4.420 nan 0.000 0.226 58 P C 1.054 178.294 177.300 -0.100 0.000 1.153 58 P CA 0.937 64.004 63.100 -0.055 0.000 0.777 58 P CB 0.259 31.929 31.700 -0.050 0.000 0.794 59 M N -0.822 118.678 119.600 -0.167 0.000 2.287 59 M HA -0.041 4.440 4.480 0.000 0.000 0.266 59 M C 2.123 178.231 176.300 -0.320 0.000 1.079 59 M CA 0.973 56.044 55.300 -0.381 0.000 1.146 59 M CB -0.857 31.350 32.600 -0.655 0.000 1.374 59 M HN -0.150 nan 8.290 nan 0.000 0.435 60 V N 0.472 120.329 119.914 -0.095 0.000 2.270 60 V HA -0.266 3.855 4.120 0.000 0.000 0.245 60 V C 2.380 178.495 176.094 0.034 0.000 1.043 60 V CA 1.700 64.033 62.300 0.055 0.000 1.014 60 V CB -0.680 31.182 31.823 0.064 0.000 0.645 60 V HN 0.443 nan 8.190 nan 0.000 0.447 61 R N 0.225 120.725 120.500 -0.001 0.000 2.091 61 R HA -0.167 4.173 4.340 0.000 0.000 0.238 61 R C 2.423 178.724 176.300 0.002 0.000 1.136 61 R CA 1.565 57.665 56.100 -0.000 0.000 0.959 61 R CB -0.693 29.599 30.300 -0.013 0.000 0.856 61 R HN 0.550 nan 8.270 nan 0.000 0.437 62 A N 0.634 123.444 122.820 -0.016 0.000 1.845 62 A HA -0.251 4.069 4.320 0.000 0.000 0.215 62 A C 1.997 179.605 177.584 0.039 0.000 1.195 62 A CA 1.884 53.917 52.037 -0.007 0.000 0.616 62 A CB -0.878 18.095 19.000 -0.044 0.000 0.832 62 A HN 0.429 nan 8.150 nan 0.000 0.443 63 H N -0.345 118.707 119.070 -0.030 0.000 2.387 63 H HA -0.033 4.524 4.556 0.000 0.000 0.299 63 H C 2.124 177.497 175.328 0.074 0.000 1.099 63 H CA 1.783 57.862 56.048 0.052 0.000 1.315 63 H CB -0.572 29.259 29.762 0.115 0.000 1.380 63 H HN 0.372 nan 8.280 nan 0.000 0.513 64 G N 0.695 109.526 108.800 0.052 0.000 2.491 64 G HA2 -0.399 3.562 3.960 0.000 0.000 0.218 64 G HA3 -0.399 3.562 3.960 0.000 0.000 0.218 64 G C 1.649 176.547 174.900 -0.004 0.000 1.180 64 G CA 1.347 46.456 45.100 0.015 0.000 0.774 64 G HN 0.643 nan 8.290 nan 0.000 0.562 65 K N 0.309 120.714 120.400 0.008 0.000 2.148 65 K HA 0.097 4.418 4.320 0.000 0.000 0.204 65 K C 2.254 178.877 176.600 0.038 0.000 1.050 65 K CA 1.388 57.692 56.287 0.027 0.000 0.942 65 K CB -0.182 32.331 32.500 0.020 0.000 0.724 65 K HN 0.269 nan 8.250 nan 0.000 0.446 66 K N 1.018 121.413 120.400 -0.008 0.000 2.026 66 K HA -0.087 4.233 4.320 0.000 0.000 0.208 66 K C 2.000 178.606 176.600 0.010 0.000 1.048 66 K CA 1.361 57.645 56.287 -0.005 0.000 0.929 66 K CB -0.074 32.406 32.500 -0.033 0.000 0.713 66 K HN 0.067 nan 8.250 nan 0.000 0.439 67 V N 1.579 121.447 119.914 -0.077 0.000 2.332 67 V HA -0.253 3.867 4.120 0.000 0.000 0.248 67 V C 2.251 178.508 176.094 0.273 0.000 1.055 67 V CA 1.442 63.778 62.300 0.060 0.000 1.038 67 V CB -0.321 31.517 31.823 0.026 0.000 0.651 67 V HN 0.338 nan 8.190 nan 0.000 0.450 68 L N 0.761 122.115 121.223 0.218 0.000 2.093 68 L HA -0.105 4.235 4.340 0.000 0.000 0.208 68 L C 2.645 179.793 176.870 0.464 0.000 1.085 68 L CA 2.651 57.670 54.840 0.299 0.000 0.755 68 L CB -1.014 41.138 42.059 0.155 0.000 0.904 68 L HN 0.601 nan 8.230 nan 0.000 0.435 69 T N -3.564 111.198 114.554 0.347 0.000 3.007 69 T HA -0.112 4.238 4.350 0.000 0.000 0.270 69 T C 2.017 176.903 174.700 0.309 0.000 1.107 69 T CA 0.994 63.322 62.100 0.380 0.000 1.118 69 T CB -0.787 68.220 68.868 0.231 0.000 0.889 69 T HN 0.515 nan 8.240 nan 0.000 0.506 70 S N 1.222 117.087 115.700 0.276 0.000 2.383 70 S HA -0.043 4.427 4.470 0.000 0.000 0.227 70 S C 1.622 176.317 174.600 0.158 0.000 1.026 70 S CA 0.328 58.619 58.200 0.151 0.000 0.981 70 S CB -1.079 62.208 63.200 0.145 0.000 0.818 70 S HN 0.404 nan 8.310 nan 0.000 0.472 71 F N 2.914 122.928 119.950 0.108 0.000 2.333 71 F HA 0.146 4.673 4.527 0.000 0.000 0.300 71 F C 2.638 178.228 175.800 -0.349 0.000 1.083 71 F CA 0.512 58.483 58.000 -0.048 0.000 1.395 71 F CB -1.032 37.947 39.000 -0.035 0.000 1.056 71 F HN 0.389 nan 8.300 nan 0.000 0.529 72 G N -0.307 108.444 108.800 -0.082 0.000 2.442 72 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 72 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 72 G C 1.358 176.171 174.900 -0.145 0.000 1.141 72 G CA 1.137 46.136 45.100 -0.169 0.000 0.763 72 G HN 0.271 nan 8.290 nan 0.000 0.554 73 D N 0.847 121.204 120.400 -0.071 0.000 2.277 73 D HA 0.091 4.731 4.640 0.000 0.000 0.208 73 D C 2.662 178.914 176.300 -0.080 0.000 0.962 73 D CA 0.838 54.783 54.000 -0.091 0.000 0.865 73 D CB -0.095 40.609 40.800 -0.160 0.000 0.939 73 D HN 0.343 nan 8.370 nan 0.000 0.510 74 A N 1.007 123.787 122.820 -0.067 0.000 1.841 74 A HA -0.102 4.218 4.320 0.000 0.000 0.214 74 A C 2.461 179.881 177.584 -0.274 0.000 1.195 74 A CA 0.959 52.934 52.037 -0.103 0.000 0.611 74 A CB -0.839 18.036 19.000 -0.208 0.000 0.835 74 A HN 0.109 nan 8.150 nan 0.000 0.443 75 V N 0.414 120.084 119.914 -0.407 0.000 2.546 75 V HA -0.280 3.840 4.120 0.000 0.000 0.254 75 V C 2.470 178.372 176.094 -0.320 0.000 1.076 75 V CA 2.392 64.403 62.300 -0.482 0.000 1.087 75 V CB -0.835 30.558 31.823 -0.716 0.000 0.674 75 V HN 0.568 nan 8.190 nan 0.000 0.470 76 K N 1.933 122.195 120.400 -0.230 0.000 2.044 76 K HA -0.183 4.138 4.320 0.000 0.000 0.210 76 K C 0.547 177.074 176.600 -0.123 0.000 1.049 76 K CA 1.992 58.201 56.287 -0.130 0.000 0.927 76 K CB -0.178 32.269 32.500 -0.090 0.000 0.713 76 K HN 0.842 nan 8.250 nan 0.000 0.443 77 N N -1.122 117.494 118.700 -0.141 0.000 2.751 77 N HA 0.114 4.854 4.740 0.000 0.000 0.234 77 N C -0.367 175.049 175.510 -0.156 0.000 1.403 77 N CA -0.143 52.834 53.050 -0.121 0.000 0.747 77 N CB -0.216 38.233 38.487 -0.064 0.000 1.326 77 N HN -0.080 nan 8.380 nan 0.000 0.532 78 L N -0.843 120.203 121.223 -0.295 0.000 2.671 78 L HA -0.113 4.227 4.340 0.000 0.000 0.236 78 L C 0.069 176.858 176.870 -0.135 0.000 1.178 78 L CA 1.147 55.711 54.840 -0.461 0.000 0.829 78 L CB -0.133 41.291 42.059 -1.059 0.000 0.956 78 L HN 0.493 nan 8.230 nan 0.000 0.455 79 D N -0.584 119.801 120.400 -0.026 0.000 2.892 79 D HA 0.117 4.758 4.640 0.000 0.000 0.291 79 D C 0.194 176.529 176.300 0.058 0.000 1.341 79 D CA 0.164 54.218 54.000 0.090 0.000 0.844 79 D CB 0.530 41.380 40.800 0.082 0.000 1.093 79 D HN 0.163 nan 8.370 nan 0.000 0.480 80 N N -0.359 118.369 118.700 0.047 0.000 2.002 80 N HA 0.103 4.843 4.740 0.000 0.000 0.222 80 N C 1.284 176.837 175.510 0.071 0.000 1.396 80 N CA -0.033 53.044 53.050 0.045 0.000 0.725 80 N CB 0.469 38.967 38.487 0.018 0.000 1.183 80 N HN -0.034 nan 8.380 nan 0.000 0.540 81 I N 0.551 121.171 120.570 0.082 0.000 2.151 81 I HA -0.321 3.849 4.170 0.000 0.000 0.243 81 I C 2.559 178.782 176.117 0.177 0.000 1.080 81 I CA 1.207 62.583 61.300 0.128 0.000 1.339 81 I CB -0.217 37.776 38.000 -0.012 0.000 1.039 81 I HN 0.216 nan 8.210 nan 0.000 0.409 82 K N 2.090 122.550 120.400 0.100 0.000 2.001 82 K HA -0.260 4.060 4.320 0.000 0.000 0.214 82 K C 1.632 178.298 176.600 0.110 0.000 1.050 82 K CA 2.687 59.031 56.287 0.096 0.000 0.934 82 K CB -0.636 31.910 32.500 0.077 0.000 0.718 82 K HN 0.376 nan 8.250 nan 0.000 0.443 83 N N 0.267 119.017 118.700 0.083 0.000 2.244 83 N HA -0.116 4.624 4.740 0.000 0.000 0.183 83 N C 1.586 177.120 175.510 0.040 0.000 1.016 83 N CA 1.942 55.023 53.050 0.053 0.000 0.866 83 N CB -0.479 38.028 38.487 0.032 0.000 0.980 83 N HN 0.558 nan 8.380 nan 0.000 0.430 84 T N -3.299 111.294 114.554 0.065 0.000 3.113 84 T HA 0.087 4.438 4.350 0.000 0.000 0.256 84 T C 0.753 175.338 174.700 -0.192 0.000 1.131 84 T CA 0.502 62.573 62.100 -0.048 0.000 1.074 84 T CB -0.277 68.557 68.868 -0.056 0.000 0.944 84 T HN 0.107 nan 8.240 nan 0.000 0.516 85 F N 0.147 120.059 119.950 -0.063 0.000 2.746 85 F HA 0.670 5.197 4.527 0.001 0.000 0.320 85 F C 2.182 177.953 175.800 -0.049 0.000 1.097 85 F CA -0.711 57.245 58.000 -0.073 0.000 1.195 85 F CB -0.032 38.897 39.000 -0.119 0.000 1.056 85 F HN 0.181 nan 8.300 nan 0.000 0.562 86 A N 0.509 123.389 122.820 0.101 0.000 1.892 86 A HA -0.287 4.034 4.320 0.000 0.000 0.218 86 A C 2.131 179.735 177.584 0.033 0.000 1.188 86 A CA 2.260 54.331 52.037 0.056 0.000 0.631 86 A CB -0.560 18.459 19.000 0.030 0.000 0.822 86 A HN 0.381 nan 8.150 nan 0.000 0.447 87 Q N -0.181 119.623 119.800 0.007 0.000 2.170 87 Q HA -0.021 4.320 4.340 0.000 0.000 0.203 87 Q C 1.656 177.669 176.000 0.023 0.000 0.976 87 Q CA 1.053 56.854 55.803 -0.004 0.000 0.858 87 Q CB -0.808 27.912 28.738 -0.030 0.000 0.907 87 Q HN 0.455 nan 8.270 nan 0.000 0.433 88 L N 0.994 122.250 121.223 0.055 0.000 2.109 88 L HA -0.003 4.337 4.340 0.000 0.000 0.207 88 L C 2.284 179.297 176.870 0.238 0.000 1.086 88 L CA 2.007 56.941 54.840 0.158 0.000 0.760 88 L CB -1.363 40.819 42.059 0.205 0.000 0.910 88 L HN 0.497 nan 8.230 nan 0.000 0.437 89 S N -1.210 114.576 115.700 0.144 0.000 2.387 89 S HA -0.209 4.261 4.470 0.000 0.000 0.226 89 S C 1.863 176.489 174.600 0.045 0.000 1.026 89 S CA 1.102 59.366 58.200 0.106 0.000 0.972 89 S CB -0.293 62.943 63.200 0.059 0.000 0.814 89 S HN 0.424 nan 8.310 nan 0.000 0.477 90 E N 1.309 121.512 120.200 0.004 0.000 2.070 90 E HA -0.189 4.162 4.350 0.000 0.000 0.197 90 E C 2.013 178.568 176.600 -0.075 0.000 1.004 90 E CA 1.796 58.162 56.400 -0.057 0.000 0.805 90 E CB -0.397 29.281 29.700 -0.038 0.000 0.744 90 E HN 0.724 nan 8.360 nan 0.000 0.451 91 L N -1.741 119.458 121.223 -0.041 0.000 2.072 91 L HA 0.031 4.371 4.340 0.000 0.000 0.205 91 L C 2.028 178.840 176.870 -0.097 0.000 1.079 91 L CA 1.808 56.596 54.840 -0.087 0.000 0.752 91 L CB -1.110 40.885 42.059 -0.108 0.000 0.906 91 L HN 0.053 nan 8.230 nan 0.000 0.436 92 H N -1.382 117.712 119.070 0.039 0.000 2.456 92 H HA -0.101 4.455 4.556 0.000 0.000 0.296 92 H C 2.214 177.609 175.328 0.112 0.000 1.079 92 H CA 1.691 57.822 56.048 0.138 0.000 1.322 92 H CB -0.033 29.887 29.762 0.264 0.000 1.388 92 H HN 0.590 nan 8.280 nan 0.000 0.538 93 C N -0.065 119.211 119.300 -0.040 0.000 2.587 93 C HA -0.009 4.452 4.460 0.000 0.000 0.287 93 C C 1.956 176.538 174.990 -0.681 0.000 1.374 93 C CA 0.508 59.183 59.018 -0.572 0.000 1.770 93 C CB -0.198 26.849 27.740 -1.155 0.000 2.137 93 C HN 0.517 nan 8.230 nan 0.000 0.550 94 D N 0.697 120.792 120.400 -0.508 0.000 2.194 94 D HA -0.015 4.625 4.640 0.000 0.000 0.204 94 D C 1.942 177.992 176.300 -0.416 0.000 0.964 94 D CA 0.980 54.701 54.000 -0.464 0.000 0.846 94 D CB -0.241 40.428 40.800 -0.219 0.000 0.962 94 D HN 0.454 nan 8.370 nan 0.000 0.490 95 K N 0.523 120.775 120.400 -0.246 0.000 2.118 95 K HA 0.069 4.389 4.320 0.000 0.000 0.214 95 K C 1.743 178.390 176.600 0.079 0.000 1.023 95 K CA 0.357 56.612 56.287 -0.053 0.000 0.948 95 K CB -0.594 31.886 32.500 -0.034 0.000 0.851 95 K HN -0.159 nan 8.250 nan 0.000 0.455 96 L N 0.909 122.174 121.223 0.070 0.000 2.131 96 L HA -0.042 4.298 4.340 0.000 0.000 0.210 96 L C 0.158 177.276 176.870 0.414 0.000 1.092 96 L CA 1.609 56.590 54.840 0.235 0.000 0.759 96 L CB -1.695 40.470 42.059 0.176 0.000 0.903 96 L HN 0.575 nan 8.230 nan 0.000 0.435 97 H N -2.741 116.452 119.070 0.205 0.000 2.880 97 H HA -0.096 4.461 4.556 0.000 0.000 0.304 97 H C 0.088 175.589 175.328 0.288 0.000 1.259 97 H CA 0.054 56.246 56.048 0.240 0.000 1.153 97 H CB -1.929 27.938 29.762 0.174 0.000 1.395 97 H HN 0.008 nan 8.280 nan 0.000 0.420 98 V N 0.817 120.894 119.914 0.271 0.000 2.655 98 V HA -0.035 4.085 4.120 0.000 0.000 0.300 98 V C 1.208 177.232 176.094 -0.117 0.000 1.044 98 V CA 0.114 62.399 62.300 -0.025 0.000 1.095 98 V CB 1.109 32.813 31.823 -0.198 0.000 0.952 98 V HN 0.431 nan 8.190 nan 0.000 0.485 99 D N 6.085 126.383 120.400 -0.169 0.000 2.383 99 D HA 0.119 4.759 4.640 0.000 0.000 0.252 99 D C -1.596 174.312 176.300 -0.653 0.000 1.166 99 D CA -1.480 52.341 54.000 -0.298 0.000 0.879 99 D CB 2.006 42.713 40.800 -0.155 0.000 1.164 99 D HN 0.262 nan 8.370 nan 0.000 0.462 100 P HA -0.186 nan 4.420 nan 0.000 0.218 100 P C 1.051 178.029 177.300 -0.536 0.000 1.150 100 P CA 0.816 63.401 63.100 -0.858 0.000 0.841 100 P CB 0.284 31.689 31.700 -0.491 0.000 0.784 101 E N -0.518 119.477 120.200 -0.342 0.000 2.219 101 E HA -0.195 4.155 4.350 0.000 0.000 0.198 101 E C 1.371 177.887 176.600 -0.141 0.000 0.998 101 E CA 1.212 57.505 56.400 -0.179 0.000 0.818 101 E CB -0.650 28.971 29.700 -0.131 0.000 0.741 101 E HN 0.416 nan 8.360 nan 0.000 0.477 102 N N -0.741 117.824 118.700 -0.225 0.000 2.376 102 N HA -0.060 4.680 4.740 0.000 0.000 0.177 102 N C 1.436 176.957 175.510 0.019 0.000 1.024 102 N CA 0.481 53.472 53.050 -0.098 0.000 0.893 102 N CB -0.148 38.281 38.487 -0.096 0.000 0.980 102 N HN 0.063 nan 8.380 nan 0.000 0.439 103 F N 1.459 121.394 119.950 -0.025 0.000 2.102 103 F HA -0.022 4.505 4.527 0.001 0.000 0.298 103 F C 2.523 178.335 175.800 0.019 0.000 1.105 103 F CA 0.760 58.749 58.000 -0.017 0.000 1.239 103 F CB -0.763 38.205 39.000 -0.053 0.000 0.991 103 F HN 0.021 nan 8.300 nan 0.000 0.474 104 R N 1.568 122.182 120.500 0.191 0.000 2.080 104 R HA -0.176 4.164 4.340 0.000 0.000 0.236 104 R C 2.235 178.597 176.300 0.104 0.000 1.137 104 R CA 1.619 57.792 56.100 0.122 0.000 0.943 104 R CB -1.114 29.222 30.300 0.060 0.000 0.846 104 R HN 0.333 nan 8.270 nan 0.000 0.431 105 L N 0.811 122.063 121.223 0.050 0.000 1.990 105 L HA -0.263 4.077 4.340 0.000 0.000 0.213 105 L C 2.692 179.654 176.870 0.153 0.000 1.072 105 L CA 1.469 56.323 54.840 0.024 0.000 0.755 105 L CB -0.734 41.224 42.059 -0.168 0.000 0.889 105 L HN 0.218 nan 8.230 nan 0.000 0.432 106 L N 0.384 121.708 121.223 0.168 0.000 2.012 106 L HA -0.101 4.239 4.340 0.000 0.000 0.210 106 L C 2.391 179.357 176.870 0.160 0.000 1.073 106 L CA 2.235 57.185 54.840 0.184 0.000 0.748 106 L CB -1.248 40.938 42.059 0.212 0.000 0.891 106 L HN 0.173 nan 8.230 nan 0.000 0.431 107 G N -1.089 107.819 108.800 0.179 0.000 2.469 107 G HA2 -0.322 3.639 3.960 0.000 0.000 0.219 107 G HA3 -0.322 3.639 3.960 0.000 0.000 0.219 107 G C 1.291 176.273 174.900 0.136 0.000 1.150 107 G CA 0.998 46.203 45.100 0.174 0.000 0.763 107 G HN 0.441 nan 8.290 nan 0.000 0.561 108 D N 0.463 120.944 120.400 0.135 0.000 2.097 108 D HA -0.058 4.582 4.640 0.000 0.000 0.195 108 D C 2.569 178.926 176.300 0.095 0.000 0.989 108 D CA 0.441 54.515 54.000 0.124 0.000 0.827 108 D CB -0.252 40.629 40.800 0.136 0.000 0.966 108 D HN 0.363 nan 8.370 nan 0.000 0.456 109 I N 0.945 121.576 120.570 0.102 0.000 2.163 109 I HA -0.230 3.940 4.170 0.000 0.000 0.243 109 I C 2.494 178.598 176.117 -0.022 0.000 1.085 109 I CA 0.549 61.876 61.300 0.045 0.000 1.347 109 I CB -0.163 37.871 38.000 0.058 0.000 1.044 109 I HN 0.104 nan 8.210 nan 0.000 0.408 110 L N 1.084 122.295 121.223 -0.019 0.000 2.021 110 L HA -0.274 4.066 4.340 0.000 0.000 0.215 110 L C 2.605 179.389 176.870 -0.144 0.000 1.074 110 L CA 2.202 56.982 54.840 -0.100 0.000 0.760 110 L CB -0.613 41.379 42.059 -0.111 0.000 0.889 110 L HN 0.212 nan 8.230 nan 0.000 0.433 111 I N 0.341 120.883 120.570 -0.047 0.000 2.127 111 I HA -0.343 3.827 4.170 0.000 0.000 0.241 111 I C 2.784 178.813 176.117 -0.146 0.000 1.075 111 I CA 1.496 62.779 61.300 -0.029 0.000 1.334 111 I CB -1.040 37.044 38.000 0.140 0.000 1.040 111 I HN 0.295 nan 8.210 nan 0.000 0.405 112 I N 0.217 120.738 120.570 -0.082 0.000 2.208 112 I HA -0.279 3.891 4.170 0.000 0.000 0.245 112 I C 2.652 178.635 176.117 -0.223 0.000 1.097 112 I CA 1.092 62.328 61.300 -0.105 0.000 1.363 112 I CB -0.463 37.503 38.000 -0.057 0.000 1.051 112 I HN 0.015 nan 8.210 nan 0.000 0.413 113 V N 1.169 120.926 119.914 -0.261 0.000 2.287 113 V HA -0.288 3.832 4.120 0.000 0.000 0.248 113 V C 2.436 178.224 176.094 -0.511 0.000 1.053 113 V CA 1.819 63.888 62.300 -0.386 0.000 1.027 113 V CB -0.490 31.133 31.823 -0.332 0.000 0.646 113 V HN 0.363 nan 8.190 nan 0.000 0.447 114 L N 0.051 120.959 121.223 -0.525 0.000 2.042 114 L HA -0.205 4.135 4.340 0.000 0.000 0.210 114 L C 2.733 179.183 176.870 -0.700 0.000 1.076 114 L CA 1.692 56.149 54.840 -0.639 0.000 0.749 114 L CB -0.871 40.541 42.059 -1.079 0.000 0.893 114 L HN 0.382 nan 8.230 nan 0.000 0.432 115 A N -0.090 122.213 122.820 -0.862 0.000 1.978 115 A HA -0.190 4.130 4.320 0.000 0.000 0.220 115 A C 2.417 179.914 177.584 -0.145 0.000 1.170 115 A CA 1.867 53.631 52.037 -0.456 0.000 0.636 115 A CB -0.582 18.338 19.000 -0.132 0.000 0.810 115 A HN 0.448 nan 8.150 nan 0.000 0.448 116 A N -1.884 120.827 122.820 -0.181 0.000 2.072 116 A HA 0.022 4.343 4.320 0.000 0.000 0.216 116 A C 1.793 179.401 177.584 0.039 0.000 1.156 116 A CA 1.111 53.099 52.037 -0.081 0.000 0.701 116 A CB -0.631 18.292 19.000 -0.128 0.000 0.816 116 A HN 0.758 nan 8.150 nan 0.000 0.458 117 H N -3.153 115.855 119.070 -0.103 0.000 2.520 117 H HA 0.151 4.707 4.556 0.000 0.000 0.279 117 H C 0.417 175.513 175.328 -0.386 0.000 0.990 117 H CA 0.537 56.450 56.048 -0.225 0.000 1.288 117 H CB 0.264 29.872 29.762 -0.257 0.000 1.446 117 H HN 0.538 nan 8.280 nan 0.000 0.538 118 F N 0.107 120.037 119.950 -0.034 0.000 2.661 118 F HA 0.390 4.917 4.527 0.000 0.000 0.306 118 F C 1.498 177.322 175.800 0.039 0.000 1.094 118 F CA 0.276 58.273 58.000 -0.004 0.000 1.254 118 F CB 0.086 39.087 39.000 0.003 0.000 1.040 118 F HN 0.107 nan 8.300 nan 0.000 0.562 119 A N 1.328 124.238 122.820 0.150 0.000 5.330 119 A HA -0.433 3.887 4.320 0.000 0.000 0.357 119 A C 1.992 179.680 177.584 0.174 0.000 1.623 119 A CA 2.366 54.477 52.037 0.123 0.000 0.744 119 A CB -1.267 17.772 19.000 0.065 0.000 1.497 119 A HN 0.430 nan 8.150 nan 0.000 0.422 120 K N 0.768 121.244 120.400 0.127 0.000 2.515 120 K HA -0.063 4.257 4.320 0.000 0.000 0.196 120 K C 1.678 178.364 176.600 0.143 0.000 1.038 120 K CA 1.255 57.614 56.287 0.120 0.000 0.967 120 K CB -0.088 32.458 32.500 0.078 0.000 0.780 120 K HN 0.734 nan 8.250 nan 0.000 0.483 121 E N 0.481 120.798 120.200 0.195 0.000 2.481 121 E HA -0.081 4.270 4.350 0.000 0.000 0.195 121 E C -0.283 176.463 176.600 0.242 0.000 1.047 121 E CA -0.009 56.515 56.400 0.206 0.000 0.867 121 E CB 0.149 30.001 29.700 0.253 0.000 0.858 121 E HN 0.091 nan 8.360 nan 0.000 0.513 122 F N 2.834 122.831 119.950 0.079 0.000 2.467 122 F HA 0.185 4.713 4.527 0.000 0.000 0.349 122 F C -0.028 175.792 175.800 0.034 0.000 1.182 122 F CA -0.704 57.308 58.000 0.021 0.000 1.279 122 F CB -0.263 38.740 39.000 0.006 0.000 1.626 122 F HN -0.144 nan 8.300 nan 0.000 0.596 123 T N 2.104 116.581 114.554 -0.127 0.000 2.860 123 T HA 0.188 4.538 4.350 0.000 0.000 0.299 123 T C -1.620 172.946 174.700 -0.222 0.000 1.045 123 T CA -1.400 60.631 62.100 -0.115 0.000 1.071 123 T CB 1.206 70.041 68.868 -0.055 0.000 0.985 123 T HN 0.198 nan 8.240 nan 0.000 0.537 124 P HA -0.121 nan 4.420 nan 0.000 0.216 124 P C 0.849 178.079 177.300 -0.117 0.000 1.157 124 P CA 1.377 64.413 63.100 -0.107 0.000 0.880 124 P CB -0.089 31.584 31.700 -0.045 0.000 0.791 125 D N -1.691 118.656 120.400 -0.087 0.000 2.117 125 D HA -0.165 4.475 4.640 0.000 0.000 0.197 125 D C 2.042 178.296 176.300 -0.077 0.000 0.987 125 D CA 0.887 54.852 54.000 -0.059 0.000 0.829 125 D CB -1.188 39.593 40.800 -0.031 0.000 0.961 125 D HN 0.152 nan 8.370 nan 0.000 0.460 126 C N 0.552 119.763 119.300 -0.148 0.000 2.432 126 C HA -0.155 4.305 4.460 0.000 0.000 0.277 126 C C 2.652 177.498 174.990 -0.239 0.000 1.249 126 C CA 1.218 60.142 59.018 -0.158 0.000 1.725 126 C CB -1.071 26.495 27.740 -0.290 0.000 2.028 126 C HN 0.366 nan 8.230 nan 0.000 0.477 127 Q N 0.478 119.917 119.800 -0.601 0.000 2.045 127 Q HA -0.212 4.129 4.340 0.000 0.000 0.206 127 Q C 2.287 178.293 176.000 0.011 0.000 0.991 127 Q CA 2.531 58.101 55.803 -0.388 0.000 0.851 127 Q CB -0.416 28.169 28.738 -0.255 0.000 0.911 127 Q HN 0.711 nan 8.270 nan 0.000 0.418 128 A N 0.762 123.572 122.820 -0.015 0.000 1.917 128 A HA -0.201 4.119 4.320 0.000 0.000 0.219 128 A C 2.324 179.949 177.584 0.069 0.000 1.182 128 A CA 2.050 54.105 52.037 0.032 0.000 0.633 128 A CB -1.183 17.817 19.000 0.000 0.000 0.819 128 A HN 0.637 nan 8.150 nan 0.000 0.448 129 A N -1.573 121.288 122.820 0.069 0.000 1.902 129 A HA -0.141 4.179 4.320 0.000 0.000 0.217 129 A C 1.951 179.536 177.584 0.003 0.000 1.181 129 A CA 1.483 53.548 52.037 0.046 0.000 0.623 129 A CB -0.829 18.161 19.000 -0.016 0.000 0.818 129 A HN 0.744 nan 8.150 nan 0.000 0.443 130 W N -0.244 121.112 121.300 0.094 0.000 2.418 130 W HA -0.055 4.605 4.660 0.000 0.000 0.292 130 W C 2.605 179.211 176.519 0.145 0.000 1.213 130 W CA 0.999 58.425 57.345 0.136 0.000 1.283 130 W CB -0.247 29.323 29.460 0.183 0.000 1.119 130 W HN 0.288 nan 8.180 nan 0.000 0.542 131 Q N 0.855 120.838 119.800 0.304 0.000 2.045 131 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 131 Q C 2.061 178.155 176.000 0.157 0.000 0.991 131 Q CA 1.910 57.837 55.803 0.206 0.000 0.851 131 Q CB -0.847 27.974 28.738 0.139 0.000 0.911 131 Q HN 0.390 nan 8.270 nan 0.000 0.418 132 K N 0.288 120.761 120.400 0.121 0.000 2.009 132 K HA -0.206 4.114 4.320 0.000 0.000 0.210 132 K C 2.222 178.934 176.600 0.186 0.000 1.049 132 K CA 1.286 57.618 56.287 0.074 0.000 0.929 132 K CB -0.314 32.184 32.500 -0.003 0.000 0.714 132 K HN 0.080 nan 8.250 nan 0.000 0.440 133 L N 1.170 122.565 121.223 0.288 0.000 1.971 133 L HA -0.211 4.129 4.340 0.000 0.000 0.215 133 L C 2.186 179.162 176.870 0.178 0.000 1.072 133 L CA 1.626 56.607 54.840 0.235 0.000 0.758 133 L CB -0.830 41.166 42.059 -0.105 0.000 0.889 133 L HN 0.084 nan 8.230 nan 0.000 0.433 134 V N -0.168 119.897 119.914 0.250 0.000 2.317 134 V HA -0.397 3.723 4.120 0.000 0.000 0.251 134 V C 2.821 179.003 176.094 0.147 0.000 1.065 134 V CA 2.479 64.948 62.300 0.282 0.000 1.049 134 V CB -0.541 31.456 31.823 0.290 0.000 0.651 134 V HN 0.506 nan 8.190 nan 0.000 0.450 135 R N -1.266 119.303 120.500 0.116 0.000 2.062 135 R HA -0.061 4.279 4.340 0.000 0.000 0.229 135 R C 2.216 178.542 176.300 0.044 0.000 1.128 135 R CA 1.254 57.399 56.100 0.075 0.000 0.960 135 R CB -0.618 29.712 30.300 0.049 0.000 0.855 135 R HN 0.398 nan 8.270 nan 0.000 0.432 136 V N 0.911 120.844 119.914 0.031 0.000 2.720 136 V HA -0.177 3.943 4.120 0.000 0.000 0.256 136 V C 1.855 177.915 176.094 -0.057 0.000 1.082 136 V CA 1.445 63.752 62.300 0.013 0.000 1.101 136 V CB 0.063 31.936 31.823 0.084 0.000 0.693 136 V HN 0.132 nan 8.190 nan 0.000 0.479 137 V N 0.108 119.930 119.914 -0.153 0.000 2.302 137 V HA -0.073 4.047 4.120 0.000 0.000 0.243 137 V C 2.742 178.608 176.094 -0.381 0.000 1.036 137 V CA 1.681 63.714 62.300 -0.446 0.000 1.020 137 V CB -1.214 30.231 31.823 -0.629 0.000 0.657 137 V HN 0.564 nan 8.190 nan 0.000 0.453 138 A N -0.281 122.417 122.820 -0.203 0.000 1.978 138 A HA -0.320 4.000 4.320 0.000 0.000 0.220 138 A C 2.093 179.654 177.584 -0.038 0.000 1.170 138 A CA 2.415 54.359 52.037 -0.155 0.000 0.636 138 A CB -0.904 18.143 19.000 0.078 0.000 0.810 138 A HN 0.755 nan 8.150 nan 0.000 0.448 139 H N -0.560 118.470 119.070 -0.066 0.000 2.457 139 H HA 0.176 4.732 4.556 0.000 0.000 0.294 139 H C 2.046 177.358 175.328 -0.027 0.000 1.064 139 H CA 1.343 57.383 56.048 -0.013 0.000 1.330 139 H CB -0.048 29.704 29.762 -0.016 0.000 1.395 139 H HN 0.420 nan 8.280 nan 0.000 0.541 140 A N 0.008 122.798 122.820 -0.050 0.000 1.930 140 A HA 0.023 4.344 4.320 0.000 0.000 0.215 140 A C 2.312 179.838 177.584 -0.098 0.000 1.176 140 A CA 0.756 52.743 52.037 -0.083 0.000 0.632 140 A CB -0.426 18.471 19.000 -0.171 0.000 0.819 140 A HN 0.437 nan 8.150 nan 0.000 0.445 141 L N -0.857 120.236 121.223 -0.217 0.000 2.044 141 L HA -0.090 4.251 4.340 0.000 0.000 0.205 141 L C 2.999 179.932 176.870 0.105 0.000 1.075 141 L CA 0.832 55.532 54.840 -0.233 0.000 0.747 141 L CB -0.740 40.804 42.059 -0.859 0.000 0.903 141 L HN 0.461 nan 8.230 nan 0.000 0.435 142 A N 0.934 123.871 122.820 0.195 0.000 1.904 142 A HA -0.300 4.020 4.320 0.000 0.000 0.207 142 A C 1.915 179.733 177.584 0.389 0.000 1.231 142 A CA 2.266 54.543 52.037 0.399 0.000 0.655 142 A CB -0.825 18.225 19.000 0.083 0.000 0.875 142 A HN 0.542 nan 8.150 nan 0.000 0.478 143 R N -1.280 119.261 120.500 0.069 0.000 2.771 143 R HA -0.340 4.001 4.340 0.000 0.000 0.106 143 R C 1.483 177.872 176.300 0.148 0.000 0.463 143 R CA 2.814 58.934 56.100 0.033 0.000 0.247 143 R CB -1.530 28.736 30.300 -0.056 0.000 0.582 143 R HN 0.389 nan 8.270 nan 0.000 0.247 144 K N 0.095 120.568 120.400 0.121 0.000 2.520 144 K HA -0.154 4.167 4.320 0.000 0.000 0.198 144 K C 1.147 177.669 176.600 -0.130 0.000 1.045 144 K CA 1.910 58.172 56.287 -0.042 0.000 0.934 144 K CB -0.298 32.102 32.500 -0.167 0.000 0.766 144 K HN 0.743 nan 8.250 nan 0.000 0.483 145 Y N -2.019 118.272 120.300 -0.016 0.000 2.462 145 Y HA 0.175 4.725 4.550 0.000 0.000 0.261 145 Y C 0.951 176.786 175.900 -0.108 0.000 1.146 145 Y CA -0.276 57.776 58.100 -0.080 0.000 1.283 145 Y CB 0.437 38.813 38.460 -0.139 0.000 1.090 145 Y HN 0.084 nan 8.280 nan 0.000 0.526 146 H N 0.000 119.157 119.070 0.144 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.093 56.048 0.076 0.000 1.023 146 H CB 0.000 29.798 29.762 0.060 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496