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 2i2r_1_L DATA FIRST_RESID 3 DATA SEQUENCE AGVAAWLPFA RAAAIGWMPV ANCPMPLAPA DKNKRQDELI VLNVSGRRFQ DATA SEQUENCE TWRTTLERYP DTLLGSTEKE FFFNEDTKEY FFDRDPEVFR CVLNFYRTGK DATA SEQUENCE LHYPRYECIS AYDDELAFYG ILPEIIGDCC YEEYKDRK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.583 177.584 -0.002 0.000 1.274 3 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 G N 0.216 109.030 108.800 0.023 0.000 3.434 4 G HA2 0.501 4.460 3.960 -0.001 0.000 0.258 4 G HA3 0.501 4.460 3.960 -0.001 0.000 0.258 4 G C 1.034 176.044 174.900 0.183 0.000 1.128 4 G CA 1.296 46.432 45.100 0.060 0.000 0.792 4 G HN 1.288 nan 8.290 nan 0.000 0.539 5 V N 0.604 120.605 119.914 0.144 0.000 2.667 5 V HA 0.248 4.367 4.120 -0.001 0.000 0.252 5 V C 2.790 179.013 176.094 0.215 0.000 1.065 5 V CA 2.321 64.738 62.300 0.195 0.000 1.083 5 V CB -0.486 31.350 31.823 0.021 0.000 0.692 5 V HN 0.350 nan 8.190 nan 0.000 0.468 6 A N 0.606 123.490 122.820 0.106 0.000 1.986 6 A HA 0.014 4.334 4.320 -0.001 0.000 0.220 6 A C 2.432 180.048 177.584 0.053 0.000 1.171 6 A CA 2.248 54.320 52.037 0.058 0.000 0.640 6 A CB -0.692 18.314 19.000 0.010 0.000 0.811 6 A HN 1.397 nan 8.150 nan 0.000 0.451 7 A N -2.619 120.238 122.820 0.062 0.000 2.239 7 A HA 0.089 4.409 4.320 -0.001 0.000 0.209 7 A C 1.534 179.051 177.584 -0.111 0.000 1.171 7 A CA 0.814 52.814 52.037 -0.062 0.000 0.768 7 A CB -0.676 18.256 19.000 -0.114 0.000 0.790 7 A HN 0.747 nan 8.150 nan 0.000 0.478 8 W N -1.783 119.512 121.300 -0.007 0.000 2.907 8 W HA 0.221 4.881 4.660 -0.001 0.000 0.271 8 W C 2.341 178.894 176.519 0.056 0.000 1.253 8 W CA 0.691 58.096 57.345 0.100 0.000 1.501 8 W CB -0.112 29.429 29.460 0.136 0.000 1.047 8 W HN 0.173 nan 8.180 nan 0.000 0.610 9 L N 1.278 122.615 121.223 0.189 0.000 2.131 9 L HA -0.045 4.295 4.340 -0.001 0.000 0.210 9 L C 0.181 177.049 176.870 -0.003 0.000 1.092 9 L CA 2.190 57.085 54.840 0.092 0.000 0.759 9 L CB -2.671 39.414 42.059 0.043 0.000 0.903 9 L HN -0.147 nan 8.230 nan 0.000 0.435 10 P HA -0.196 nan 4.420 nan 0.000 0.220 10 P C 1.559 178.743 177.300 -0.194 0.000 1.148 10 P CA 1.146 64.117 63.100 -0.215 0.000 0.803 10 P CB -0.311 31.180 31.700 -0.348 0.000 0.782 11 F N 0.566 120.530 119.950 0.023 0.000 2.216 11 F HA -0.103 4.423 4.527 -0.001 0.000 0.300 11 F C 2.624 178.450 175.800 0.045 0.000 1.085 11 F CA 0.791 58.814 58.000 0.038 0.000 1.326 11 F CB -0.840 38.208 39.000 0.079 0.000 1.027 11 F HN -0.039 nan 8.300 nan 0.000 0.497 12 A N 0.836 123.775 122.820 0.199 0.000 1.854 12 A HA -0.095 4.224 4.320 -0.001 0.000 0.214 12 A C 2.388 179.993 177.584 0.036 0.000 1.192 12 A CA 1.856 53.959 52.037 0.110 0.000 0.611 12 A CB -1.313 17.737 19.000 0.084 0.000 0.832 12 A HN 0.266 nan 8.150 nan 0.000 0.442 13 R N -0.403 120.094 120.500 -0.005 0.000 2.170 13 R HA 0.030 4.369 4.340 -0.001 0.000 0.242 13 R C 2.421 178.689 176.300 -0.054 0.000 1.145 13 R CA 2.300 58.367 56.100 -0.055 0.000 0.984 13 R CB -1.811 28.448 30.300 -0.068 0.000 0.869 13 R HN 0.977 nan 8.270 nan 0.000 0.455 14 A N 0.580 123.395 122.820 -0.008 0.000 1.940 14 A HA 0.221 4.540 4.320 -0.001 0.000 0.219 14 A C 2.736 180.338 177.584 0.029 0.000 1.176 14 A CA 1.780 53.827 52.037 0.017 0.000 0.631 14 A CB -0.686 18.359 19.000 0.074 0.000 0.814 14 A HN 1.038 nan 8.150 nan 0.000 0.446 15 A N -0.854 121.995 122.820 0.048 0.000 2.206 15 A HA 0.429 4.749 4.320 -0.001 0.000 0.211 15 A C 2.204 179.810 177.584 0.037 0.000 1.158 15 A CA 1.336 53.431 52.037 0.096 0.000 0.761 15 A CB -0.581 18.501 19.000 0.136 0.000 0.801 15 A HN 0.834 nan 8.150 nan 0.000 0.473 16 A N 0.574 123.279 122.820 -0.192 0.000 1.855 16 A HA 0.169 4.489 4.320 -0.001 0.000 0.213 16 A C 1.002 178.257 177.584 -0.548 0.000 1.195 16 A CA 0.386 52.056 52.037 -0.612 0.000 0.610 16 A CB -0.683 18.009 19.000 -0.513 0.000 0.837 16 A HN 0.486 nan 8.150 nan 0.000 0.444 17 I N 0.318 120.759 120.570 -0.215 0.000 3.114 17 I HA 0.081 4.251 4.170 -0.001 0.000 0.320 17 I C 1.402 177.534 176.117 0.026 0.000 1.230 17 I CA 1.297 62.540 61.300 -0.095 0.000 1.440 17 I CB -0.523 37.461 38.000 -0.026 0.000 1.334 17 I HN 0.556 nan 8.210 nan 0.000 0.532 18 G N 5.083 113.920 108.800 0.061 0.000 2.255 18 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.196 18 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.196 18 G C -0.254 174.888 174.900 0.403 0.000 0.998 18 G CA -0.152 45.091 45.100 0.239 0.000 0.656 18 G HN 0.877 nan 8.290 nan 0.000 0.490 19 W N -3.684 117.619 121.300 0.005 0.000 3.103 19 W HA 0.692 5.352 4.660 -0.001 0.000 0.411 19 W C -0.261 176.260 176.519 0.004 0.000 1.111 19 W CA -0.407 56.941 57.345 0.004 0.000 1.410 19 W CB -0.442 29.020 29.460 0.005 0.000 1.389 19 W HN 0.959 nan 8.180 nan 0.000 0.649 20 M N 2.726 122.373 119.600 0.078 0.000 4.033 20 M HA -0.106 4.373 4.480 -0.001 0.000 0.157 20 M C -2.816 173.462 176.300 -0.037 0.000 1.530 20 M CA -0.176 55.030 55.300 -0.158 0.000 1.093 20 M CB -1.387 30.896 32.600 -0.528 0.000 1.345 20 M HN 0.319 nan 8.290 nan 0.000 0.208 21 P HA 0.894 nan 4.420 nan 0.000 0.347 21 P C 1.025 178.329 177.300 0.007 0.000 1.277 21 P CA 0.890 64.003 63.100 0.022 0.000 0.796 21 P CB 0.277 32.008 31.700 0.051 0.000 1.787 22 V N -2.389 117.533 119.914 0.013 0.000 1.641 22 V HA -0.240 3.879 4.120 -0.001 0.000 0.051 22 V C 1.131 177.222 176.094 -0.005 0.000 0.896 22 V CA 3.878 66.182 62.300 0.006 0.000 1.748 22 V CB -2.532 29.297 31.823 0.011 0.000 1.701 22 V HN 0.850 nan 8.190 nan 0.000 0.822 23 A N -4.628 118.184 122.820 -0.014 0.000 3.088 23 A HA 0.675 4.994 4.320 -0.001 0.000 0.163 23 A C 1.383 178.948 177.584 -0.032 0.000 1.387 23 A CA 2.424 54.448 52.037 -0.022 0.000 1.739 23 A CB -0.592 18.392 19.000 -0.026 0.000 1.635 23 A HN 2.548 nan 8.150 nan 0.000 0.721 24 N N -2.226 116.443 118.700 -0.051 0.000 2.316 24 N HA 0.413 5.152 4.740 -0.001 0.000 0.330 24 N C 0.765 176.206 175.510 -0.116 0.000 0.973 24 N CA 1.225 54.232 53.050 -0.072 0.000 0.895 24 N CB -0.571 37.880 38.487 -0.060 0.000 2.211 24 N HN 2.367 nan 8.380 nan 0.000 0.955 25 C N 0.762 120.000 119.300 -0.104 0.000 2.616 25 C HA 0.708 5.168 4.460 -0.001 0.000 0.243 25 C C -1.421 173.521 174.990 -0.080 0.000 1.108 25 C CA 0.467 59.408 59.018 -0.128 0.000 0.879 25 C CB -0.086 27.570 27.740 -0.139 0.000 1.791 25 C HN 0.282 nan 8.230 nan 0.000 0.716 26 P HA -0.058 nan 4.420 nan 0.000 0.216 26 P C 1.395 178.677 177.300 -0.030 0.000 1.153 26 P CA 3.303 66.381 63.100 -0.036 0.000 0.858 26 P CB -0.072 31.615 31.700 -0.022 0.000 0.789 27 M N -0.096 119.486 119.600 -0.029 0.000 2.245 27 M HA 0.150 4.629 4.480 -0.001 0.000 0.312 27 M C -1.389 174.896 176.300 -0.025 0.000 1.070 27 M CA -0.489 54.798 55.300 -0.021 0.000 1.162 27 M CB -2.216 30.375 32.600 -0.016 0.000 1.448 27 M HN -0.112 nan 8.290 nan 0.000 0.446 28 P HA 0.140 nan 4.420 nan 0.000 0.258 28 P C 0.047 177.334 177.300 -0.021 0.000 1.249 28 P CA 1.592 64.679 63.100 -0.021 0.000 0.751 28 P CB -1.271 30.417 31.700 -0.020 0.000 0.994 29 L N -2.196 119.011 121.223 -0.026 0.000 2.784 29 L HA 0.792 5.131 4.340 -0.001 0.000 0.241 29 L C 1.239 178.082 176.870 -0.045 0.000 1.352 29 L CA -0.199 54.624 54.840 -0.028 0.000 0.911 29 L CB -0.368 41.678 42.059 -0.021 0.000 1.227 29 L HN 0.044 nan 8.230 nan 0.000 0.501 30 A N 0.985 123.779 122.820 -0.044 0.000 3.470 30 A HA 0.861 5.181 4.320 -0.001 0.000 0.174 30 A C 0.187 177.737 177.584 -0.057 0.000 1.652 30 A CA 1.560 53.566 52.037 -0.052 0.000 0.777 30 A CB -0.468 18.508 19.000 -0.041 0.000 1.128 30 A HN 1.174 nan 8.150 nan 0.000 0.452 31 P HA 0.555 nan 4.420 nan 0.000 0.535 31 P C -0.234 177.039 177.300 -0.044 0.000 0.667 31 P CA 0.853 63.922 63.100 -0.052 0.000 2.509 31 P CB -0.288 31.377 31.700 -0.058 0.000 1.141 32 A N -0.258 122.539 122.820 -0.039 0.000 2.331 32 A HA 0.693 5.012 4.320 -0.001 0.000 0.283 32 A C 0.317 177.884 177.584 -0.029 0.000 1.142 32 A CA 1.403 53.420 52.037 -0.032 0.000 0.812 32 A CB -0.359 18.623 19.000 -0.029 0.000 1.074 32 A HN 0.776 nan 8.150 nan 0.000 0.497 33 D N 0.260 120.645 120.400 -0.025 0.000 3.831 33 D HA 0.720 5.360 4.640 -0.001 0.000 0.327 33 D C -0.050 176.239 176.300 -0.018 0.000 1.505 33 D CA 0.161 54.148 54.000 -0.022 0.000 0.976 33 D CB 0.225 41.011 40.800 -0.023 0.000 1.421 33 D HN 1.105 nan 8.370 nan 0.000 0.624 34 K N -0.141 120.249 120.400 -0.016 0.000 2.257 34 K HA 0.695 5.015 4.320 -0.001 0.000 0.270 34 K C 0.319 176.910 176.600 -0.014 0.000 1.098 34 K CA 0.340 56.618 56.287 -0.013 0.000 0.943 34 K CB -0.865 31.629 32.500 -0.010 0.000 1.316 34 K HN 1.581 nan 8.250 nan 0.000 0.447 35 N N 1.979 120.670 118.700 -0.016 0.000 2.291 35 N HA 0.367 5.107 4.740 -0.001 0.000 0.281 35 N C 0.761 176.263 175.510 -0.014 0.000 1.388 35 N CA 0.771 53.811 53.050 -0.017 0.000 0.920 35 N CB -0.876 37.601 38.487 -0.017 0.000 1.276 35 N HN 1.244 nan 8.380 nan 0.000 0.493 36 K N 1.582 121.973 120.400 -0.015 0.000 2.393 36 K HA 0.073 4.392 4.320 -0.001 0.000 0.264 36 K C 1.089 177.686 176.600 -0.005 0.000 0.979 36 K CA 0.760 57.041 56.287 -0.010 0.000 0.893 36 K CB 0.133 32.624 32.500 -0.014 0.000 0.967 36 K HN 0.836 nan 8.250 nan 0.000 0.521 37 R N -0.340 120.162 120.500 0.002 0.000 0.865 37 R HA 0.057 4.397 4.340 -0.001 0.000 0.047 37 R C 1.061 177.367 176.300 0.009 0.000 0.427 37 R CA 0.835 56.941 56.100 0.010 0.000 2.156 37 R CB -0.030 30.282 30.300 0.020 0.000 0.472 37 R HN 0.857 nan 8.270 nan 0.000 0.800 38 Q N -0.740 119.073 119.800 0.022 0.000 3.078 38 Q HA 0.185 4.525 4.340 -0.001 0.000 0.348 38 Q C -1.665 174.362 176.000 0.045 0.000 0.861 38 Q CA -0.712 55.103 55.803 0.021 0.000 0.822 38 Q CB 2.076 30.828 28.738 0.024 0.000 1.395 38 Q HN 0.308 nan 8.270 nan 0.000 0.497 39 D N 0.250 120.688 120.400 0.062 0.000 2.481 39 D HA 0.344 4.983 4.640 -0.001 0.000 0.244 39 D C -1.469 174.984 176.300 0.254 0.000 1.057 39 D CA -0.096 53.981 54.000 0.128 0.000 0.848 39 D CB 1.729 42.549 40.800 0.034 0.000 1.388 39 D HN 0.470 nan 8.370 nan 0.000 0.475 40 E N 1.224 121.610 120.200 0.310 0.000 2.336 40 E HA 0.481 4.831 4.350 -0.001 0.000 0.267 40 E C -0.736 176.057 176.600 0.322 0.000 0.906 40 E CA -0.886 55.689 56.400 0.293 0.000 0.781 40 E CB 1.821 31.628 29.700 0.178 0.000 1.261 40 E HN 0.200 nan 8.360 nan 0.000 0.436 41 L N 2.264 123.530 121.223 0.071 0.000 2.326 41 L HA 0.436 4.775 4.340 -0.001 0.000 0.278 41 L C 0.184 177.070 176.870 0.026 0.000 1.092 41 L CA -0.438 54.314 54.840 -0.147 0.000 0.810 41 L CB -0.078 41.719 42.059 -0.437 0.000 1.153 41 L HN 0.498 nan 8.230 nan 0.000 0.439 42 I N -0.150 120.468 120.570 0.080 0.000 2.707 42 I HA 0.741 4.911 4.170 -0.001 0.000 0.309 42 I C -0.743 175.485 176.117 0.185 0.000 1.001 42 I CA -1.028 60.386 61.300 0.190 0.000 1.129 42 I CB 2.125 40.294 38.000 0.282 0.000 1.308 42 I HN 0.240 nan 8.210 nan 0.000 0.466 43 V N 5.886 125.961 119.914 0.268 0.000 2.334 43 V HA 0.371 4.490 4.120 -0.001 0.000 0.281 43 V C 0.029 176.310 176.094 0.312 0.000 1.016 43 V CA -0.446 61.985 62.300 0.218 0.000 0.832 43 V CB 1.046 32.960 31.823 0.152 0.000 0.999 43 V HN 0.523 nan 8.190 nan 0.000 0.439 44 L N 4.680 126.076 121.223 0.289 0.000 2.272 44 L HA 0.457 4.796 4.340 -0.001 0.000 0.284 44 L C 0.490 177.486 176.870 0.210 0.000 1.045 44 L CA -0.181 54.850 54.840 0.319 0.000 0.842 44 L CB 0.696 42.938 42.059 0.305 0.000 1.224 44 L HN 0.576 nan 8.230 nan 0.000 0.430 45 N N 3.187 122.000 118.700 0.188 0.000 2.420 45 N HA 0.140 4.880 4.740 -0.001 0.000 0.262 45 N C -1.024 174.471 175.510 -0.024 0.000 1.144 45 N CA -0.093 53.032 53.050 0.126 0.000 0.952 45 N CB 1.425 40.055 38.487 0.238 0.000 1.081 45 N HN 0.255 nan 8.380 nan 0.000 0.480 46 V N 3.626 123.511 119.914 -0.048 0.000 2.289 46 V HA 0.102 4.221 4.120 -0.001 0.000 0.272 46 V C 0.942 176.963 176.094 -0.123 0.000 1.026 46 V CA -0.291 61.901 62.300 -0.180 0.000 0.807 46 V CB 0.363 31.999 31.823 -0.311 0.000 1.044 46 V HN 0.867 nan 8.190 nan 0.000 0.443 47 S N 2.711 118.257 115.700 -0.256 0.000 3.270 47 S HA -0.206 4.264 4.470 -0.001 0.000 0.293 47 S C 1.201 175.858 174.600 0.096 0.000 1.278 47 S CA 1.855 60.039 58.200 -0.027 0.000 1.038 47 S CB -1.355 61.845 63.200 0.000 0.000 1.218 47 S HN 2.377 nan 8.310 nan 0.000 0.659 48 G N 1.077 109.938 108.800 0.102 0.000 3.753 48 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.196 48 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.196 48 G C -0.164 174.746 174.900 0.017 0.000 1.538 48 G CA -0.205 44.944 45.100 0.083 0.000 1.040 48 G HN 0.678 nan 8.290 nan 0.000 0.427 49 R N 1.781 122.264 120.500 -0.029 0.000 2.473 49 R HA 0.221 4.560 4.340 -0.001 0.000 0.315 49 R C -0.019 176.179 176.300 -0.171 0.000 0.972 49 R CA 0.059 56.062 56.100 -0.162 0.000 1.047 49 R CB 0.178 30.320 30.300 -0.262 0.000 0.932 49 R HN 0.359 nan 8.270 nan 0.000 0.411 50 R N 3.658 124.050 120.500 -0.180 0.000 2.296 50 R HA 0.161 4.500 4.340 -0.001 0.000 0.327 50 R C -0.329 175.876 176.300 -0.158 0.000 1.137 50 R CA -0.230 55.821 56.100 -0.083 0.000 1.020 50 R CB 0.250 30.525 30.300 -0.040 0.000 1.110 50 R HN 0.316 nan 8.270 nan 0.000 0.499 51 F N 1.496 121.413 119.950 -0.054 0.000 2.429 51 F HA 0.130 4.656 4.527 -0.001 0.000 0.348 51 F C 0.982 176.789 175.800 0.012 0.000 1.109 51 F CA 0.377 58.367 58.000 -0.017 0.000 1.232 51 F CB 0.863 39.855 39.000 -0.013 0.000 1.157 51 F HN 0.219 nan 8.300 nan 0.000 0.564 52 Q N 1.340 121.245 119.800 0.175 0.000 2.356 52 Q HA 0.562 4.901 4.340 -0.001 0.000 0.270 52 Q C -0.785 175.228 176.000 0.022 0.000 1.058 52 Q CA -0.781 55.059 55.803 0.061 0.000 0.802 52 Q CB 2.672 31.385 28.738 -0.043 0.000 1.303 52 Q HN 0.701 nan 8.270 nan 0.000 0.444 53 T N 0.515 115.052 114.554 -0.027 0.000 2.840 53 T HA 0.444 4.793 4.350 -0.001 0.000 0.317 53 T C -1.797 172.866 174.700 -0.062 0.000 1.401 53 T CA -0.512 61.560 62.100 -0.047 0.000 1.028 53 T CB 0.689 69.594 68.868 0.062 0.000 1.317 53 T HN 0.483 nan 8.240 nan 0.000 0.495 54 W N 3.547 124.896 121.300 0.080 0.000 2.253 54 W HA 0.409 5.069 4.660 -0.001 0.000 0.322 54 W C 1.908 178.467 176.519 0.066 0.000 1.342 54 W CA -0.513 56.875 57.345 0.072 0.000 1.218 54 W CB 0.584 30.083 29.460 0.065 0.000 1.205 54 W HN 0.742 nan 8.180 nan 0.000 0.551 55 R N 0.685 121.399 120.500 0.356 0.000 2.096 55 R HA -0.232 4.107 4.340 -0.001 0.000 0.240 55 R C 2.086 178.496 176.300 0.183 0.000 1.139 55 R CA 2.526 58.755 56.100 0.215 0.000 0.952 55 R CB -0.597 29.817 30.300 0.189 0.000 0.854 55 R HN 0.717 nan 8.270 nan 0.000 0.436 56 T N -1.609 113.058 114.554 0.189 0.000 2.699 56 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 56 T C 1.860 176.653 174.700 0.154 0.000 1.036 56 T CA 1.996 64.174 62.100 0.129 0.000 1.147 56 T CB -0.890 68.022 68.868 0.074 0.000 0.862 56 T HN 0.270 nan 8.240 nan 0.000 0.446 57 T N 2.407 117.088 114.554 0.212 0.000 2.737 57 T HA 0.008 4.357 4.350 -0.001 0.000 0.269 57 T C 1.871 176.732 174.700 0.269 0.000 1.040 57 T CA 1.219 63.454 62.100 0.224 0.000 1.142 57 T CB -0.465 68.549 68.868 0.244 0.000 0.861 57 T HN 0.335 nan 8.240 nan 0.000 0.456 58 L N 0.432 121.767 121.223 0.187 0.000 2.131 58 L HA 0.024 4.363 4.340 -0.001 0.000 0.206 58 L C 2.566 179.621 176.870 0.307 0.000 1.087 58 L CA 1.174 56.117 54.840 0.172 0.000 0.767 58 L CB -0.583 41.453 42.059 -0.038 0.000 0.917 58 L HN 0.312 nan 8.230 nan 0.000 0.441 59 E N 0.036 120.348 120.200 0.186 0.000 2.396 59 E HA -0.240 4.110 4.350 -0.001 0.000 0.200 59 E C 2.101 178.769 176.600 0.113 0.000 1.023 59 E CA 0.449 56.930 56.400 0.135 0.000 0.857 59 E CB -0.081 29.669 29.700 0.084 0.000 0.775 59 E HN 0.308 nan 8.360 nan 0.000 0.525 60 R N 0.112 120.699 120.500 0.145 0.000 2.120 60 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 60 R C 0.012 176.154 176.300 -0.264 0.000 1.123 60 R CA 1.017 57.095 56.100 -0.037 0.000 0.975 60 R CB 0.210 30.526 30.300 0.028 0.000 0.866 60 R HN 0.118 nan 8.270 nan 0.000 0.446 61 Y N 0.794 121.077 120.300 -0.029 0.000 2.787 61 Y HA 0.372 4.921 4.550 -0.001 0.000 0.352 61 Y C -2.166 173.753 175.900 0.031 0.000 1.027 61 Y CA -3.276 54.785 58.100 -0.064 0.000 1.219 61 Y CB 1.072 39.411 38.460 -0.202 0.000 1.110 61 Y HN 0.083 nan 8.280 nan 0.000 0.614 62 P HA 0.063 nan 4.420 nan 0.000 0.274 62 P C 0.351 177.712 177.300 0.102 0.000 1.260 62 P CA 0.256 63.422 63.100 0.111 0.000 0.793 62 P CB 0.943 32.678 31.700 0.058 0.000 1.048 63 D N -2.812 117.640 120.400 0.087 0.000 3.076 63 D HA -0.136 4.504 4.640 -0.001 0.000 0.218 63 D C -0.816 175.526 176.300 0.070 0.000 1.156 63 D CA 1.522 55.563 54.000 0.068 0.000 0.921 63 D CB -2.606 38.222 40.800 0.047 0.000 1.113 63 D HN 0.548 nan 8.370 nan 0.000 0.418 64 T N -3.254 111.363 114.554 0.105 0.000 2.876 64 T HA 0.587 4.936 4.350 -0.001 0.000 0.289 64 T C 1.652 176.420 174.700 0.112 0.000 1.014 64 T CA -0.290 61.865 62.100 0.092 0.000 0.986 64 T CB 1.914 70.844 68.868 0.103 0.000 1.021 64 T HN 0.085 nan 8.240 nan 0.000 0.458 65 L N 1.344 122.597 121.223 0.050 0.000 2.113 65 L HA -0.319 4.021 4.340 -0.001 0.000 0.237 65 L C 2.114 179.014 176.870 0.050 0.000 1.113 65 L CA 2.155 57.007 54.840 0.019 0.000 0.837 65 L CB -0.502 41.500 42.059 -0.094 0.000 0.929 65 L HN 0.783 nan 8.230 nan 0.000 0.449 66 L N -1.255 119.984 121.223 0.027 0.000 2.068 66 L HA -0.041 4.299 4.340 -0.001 0.000 0.204 66 L C 2.594 179.475 176.870 0.019 0.000 1.076 66 L CA 1.494 56.294 54.840 -0.067 0.000 0.753 66 L CB -1.211 40.652 42.059 -0.326 0.000 0.910 66 L HN 0.336 nan 8.230 nan 0.000 0.439 67 G N -0.551 108.375 108.800 0.209 0.000 2.479 67 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.220 67 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.220 67 G C 0.916 175.902 174.900 0.142 0.000 1.115 67 G CA 0.986 46.245 45.100 0.265 0.000 0.757 67 G HN 0.486 nan 8.290 nan 0.000 0.560 68 S N -1.686 114.081 115.700 0.112 0.000 2.623 68 S HA 0.440 4.910 4.470 -0.001 0.000 0.287 68 S C 1.289 175.935 174.600 0.077 0.000 1.123 68 S CA 0.445 58.698 58.200 0.089 0.000 1.016 68 S CB 0.953 64.207 63.200 0.089 0.000 1.233 68 S HN -0.027 nan 8.310 nan 0.000 0.512 69 T N -0.657 113.942 114.554 0.075 0.000 3.014 69 T HA 0.040 4.389 4.350 -0.001 0.000 0.263 69 T C 1.543 176.298 174.700 0.091 0.000 1.078 69 T CA 1.275 63.410 62.100 0.059 0.000 1.135 69 T CB -0.728 68.161 68.868 0.034 0.000 0.895 69 T HN 0.667 nan 8.240 nan 0.000 0.480 70 E N 1.351 121.649 120.200 0.162 0.000 2.086 70 E HA -0.276 4.073 4.350 -0.001 0.000 0.200 70 E C 2.015 178.876 176.600 0.435 0.000 1.012 70 E CA 1.799 58.388 56.400 0.314 0.000 0.812 70 E CB -0.176 29.681 29.700 0.261 0.000 0.743 70 E HN 0.712 nan 8.360 nan 0.000 0.453 71 K N 0.265 120.868 120.400 0.337 0.000 2.362 71 K HA -0.215 4.104 4.320 -0.001 0.000 0.202 71 K C 1.778 178.753 176.600 0.626 0.000 1.045 71 K CA 1.611 58.181 56.287 0.472 0.000 0.936 71 K CB -0.031 32.567 32.500 0.164 0.000 0.747 71 K HN -0.015 nan 8.250 nan 0.000 0.467 72 E N 0.800 121.211 120.200 0.351 0.000 2.209 72 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 72 E C 0.976 177.674 176.600 0.164 0.000 0.993 72 E CA 1.040 57.565 56.400 0.208 0.000 0.819 72 E CB -0.282 29.366 29.700 -0.087 0.000 0.745 72 E HN 0.470 nan 8.360 nan 0.000 0.477 73 F N -1.362 118.785 119.950 0.327 0.000 2.641 73 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 73 F C 0.963 176.720 175.800 -0.072 0.000 1.146 73 F CA 0.555 58.612 58.000 0.096 0.000 1.464 73 F CB -0.046 38.945 39.000 -0.015 0.000 1.101 73 F HN 0.023 nan 8.300 nan 0.000 0.585 74 F N -2.502 117.670 119.950 0.370 0.000 2.688 74 F HA 0.204 4.730 4.527 -0.001 0.000 0.310 74 F C 0.454 176.351 175.800 0.161 0.000 1.098 74 F CA -0.880 57.243 58.000 0.205 0.000 1.228 74 F CB -0.332 38.670 39.000 0.004 0.000 1.042 74 F HN -0.282 nan 8.300 nan 0.000 0.557 75 F N 1.818 121.859 119.950 0.151 0.000 2.412 75 F HA 0.307 4.834 4.527 -0.001 0.000 0.348 75 F C 0.366 176.100 175.800 -0.110 0.000 1.102 75 F CA -0.491 57.409 58.000 -0.166 0.000 1.196 75 F CB 0.436 39.235 39.000 -0.336 0.000 1.144 75 F HN -0.189 nan 8.300 nan 0.000 0.541 76 N N 4.740 122.959 118.700 -0.801 0.000 2.444 76 N HA 0.073 4.813 4.740 -0.001 0.000 0.262 76 N C 0.650 175.728 175.510 -0.720 0.000 0.974 76 N CA -0.120 52.600 53.050 -0.550 0.000 0.933 76 N CB 1.422 39.674 38.487 -0.392 0.000 1.137 76 N HN 0.779 nan 8.380 nan 0.000 0.498 77 E N 2.600 122.620 120.200 -0.300 0.000 2.070 77 E HA -0.198 4.152 4.350 -0.001 0.000 0.197 77 E C 0.484 176.993 176.600 -0.151 0.000 1.004 77 E CA 1.912 58.239 56.400 -0.121 0.000 0.805 77 E CB 0.266 29.956 29.700 -0.017 0.000 0.744 77 E HN 0.637 nan 8.360 nan 0.000 0.451 78 D N -0.921 119.382 120.400 -0.162 0.000 2.092 78 D HA -0.144 4.495 4.640 -0.001 0.000 0.203 78 D C 2.050 178.256 176.300 -0.157 0.000 0.978 78 D CA 2.160 56.082 54.000 -0.129 0.000 0.861 78 D CB -1.358 39.374 40.800 -0.114 0.000 1.005 78 D HN 0.387 nan 8.370 nan 0.000 0.450 79 T N -0.846 113.590 114.554 -0.196 0.000 2.918 79 T HA -0.241 4.109 4.350 -0.001 0.000 0.271 79 T C 1.107 175.676 174.700 -0.219 0.000 1.104 79 T CA 1.604 63.593 62.100 -0.185 0.000 1.114 79 T CB -0.275 68.483 68.868 -0.183 0.000 0.855 79 T HN 0.041 nan 8.240 nan 0.000 0.518 80 K N 1.521 121.712 120.400 -0.348 0.000 3.071 80 K HA -0.171 4.148 4.320 -0.001 0.000 0.265 80 K C -0.202 176.160 176.600 -0.397 0.000 1.060 80 K CA 1.327 57.406 56.287 -0.347 0.000 0.767 80 K CB -1.824 30.637 32.500 -0.065 0.000 1.241 80 K HN 0.972 nan 8.250 nan 0.000 0.486 81 E N -1.120 118.660 120.200 -0.700 0.000 2.412 81 E HA 0.251 4.600 4.350 -0.001 0.000 0.279 81 E C -0.987 175.358 176.600 -0.425 0.000 0.984 81 E CA -1.115 55.080 56.400 -0.341 0.000 0.788 81 E CB 0.664 30.328 29.700 -0.060 0.000 1.277 81 E HN 0.059 nan 8.360 nan 0.000 0.455 82 Y N 1.150 121.515 120.300 0.108 0.000 2.377 82 Y HA 0.312 4.862 4.550 -0.000 0.000 0.330 82 Y C -0.314 175.550 175.900 -0.059 0.000 1.108 82 Y CA -0.172 57.972 58.100 0.074 0.000 1.308 82 Y CB 0.569 39.164 38.460 0.225 0.000 1.216 82 Y HN 0.418 nan 8.280 nan 0.000 0.518 83 F N 4.859 124.672 119.950 -0.228 0.000 2.507 83 F HA 0.659 5.186 4.527 -0.001 0.000 0.325 83 F C -1.879 173.724 175.800 -0.327 0.000 1.116 83 F CA -1.539 56.352 58.000 -0.182 0.000 0.930 83 F CB 0.684 39.632 39.000 -0.086 0.000 1.146 83 F HN 0.249 nan 8.300 nan 0.000 0.447 84 F N 4.385 123.999 119.950 -0.559 0.000 2.518 84 F HA 0.257 4.783 4.527 -0.000 0.000 0.323 84 F C 0.241 175.605 175.800 -0.727 0.000 1.129 84 F CA -0.940 56.864 58.000 -0.327 0.000 0.920 84 F CB 1.431 40.385 39.000 -0.077 0.000 1.160 84 F HN 0.374 nan 8.300 nan 0.000 0.440 85 D N 2.621 122.918 120.400 -0.171 0.000 2.690 85 D HA 0.102 4.741 4.640 -0.001 0.000 0.236 85 D C 0.318 176.579 176.300 -0.065 0.000 1.218 85 D CA 0.067 54.017 54.000 -0.084 0.000 0.829 85 D CB -0.021 40.909 40.800 0.217 0.000 1.009 85 D HN 0.208 nan 8.370 nan 0.000 0.482 86 R N 0.020 120.458 120.500 -0.103 0.000 2.606 86 R HA 0.321 4.661 4.340 -0.001 0.000 0.249 86 R C -0.099 176.191 176.300 -0.017 0.000 1.127 86 R CA -0.834 55.199 56.100 -0.112 0.000 1.133 86 R CB -0.539 29.637 30.300 -0.207 0.000 1.243 86 R HN 0.109 nan 8.270 nan 0.000 0.558 87 D N 1.341 121.755 120.400 0.024 0.000 2.458 87 D HA 0.032 4.672 4.640 -0.001 0.000 0.243 87 D C -1.328 175.048 176.300 0.126 0.000 1.146 87 D CA -1.100 52.946 54.000 0.077 0.000 0.877 87 D CB 0.948 41.806 40.800 0.096 0.000 1.176 87 D HN 0.106 nan 8.370 nan 0.000 0.461 88 P HA -0.090 nan 4.420 nan 0.000 0.221 88 P C 1.003 178.477 177.300 0.290 0.000 1.155 88 P CA 0.551 63.777 63.100 0.211 0.000 0.812 88 P CB 0.337 32.152 31.700 0.192 0.000 0.801 89 E N 0.835 121.172 120.200 0.227 0.000 2.023 89 E HA -0.127 4.222 4.350 -0.001 0.000 0.196 89 E C 2.065 178.802 176.600 0.230 0.000 1.003 89 E CA 1.231 57.775 56.400 0.240 0.000 0.809 89 E CB -1.414 28.415 29.700 0.215 0.000 0.755 89 E HN -0.114 nan 8.360 nan 0.000 0.449 90 V N 0.696 120.732 119.914 0.203 0.000 2.392 90 V HA -0.229 3.890 4.120 -0.001 0.000 0.249 90 V C 2.221 178.365 176.094 0.082 0.000 1.059 90 V CA 1.913 64.323 62.300 0.184 0.000 1.051 90 V CB -0.651 31.301 31.823 0.216 0.000 0.658 90 V HN 0.344 nan 8.190 nan 0.000 0.455 91 F N 0.774 120.648 119.950 -0.126 0.000 2.184 91 F HA -0.273 4.254 4.527 -0.000 0.000 0.301 91 F C 2.532 178.065 175.800 -0.446 0.000 1.076 91 F CA 1.848 59.594 58.000 -0.424 0.000 1.295 91 F CB -0.170 38.522 39.000 -0.512 0.000 1.026 91 F HN 0.001 nan 8.300 nan 0.000 0.494 92 R N -0.615 119.913 120.500 0.046 0.000 2.113 92 R HA -0.266 4.073 4.340 -0.001 0.000 0.244 92 R C 2.267 178.562 176.300 -0.007 0.000 1.142 92 R CA 2.157 58.315 56.100 0.096 0.000 0.953 92 R CB -1.038 29.403 30.300 0.235 0.000 0.860 92 R HN 0.400 nan 8.270 nan 0.000 0.438 93 C N -0.668 118.635 119.300 0.004 0.000 2.453 93 C HA -0.041 4.418 4.460 -0.001 0.000 0.277 93 C C 2.656 177.607 174.990 -0.064 0.000 1.262 93 C CA 0.267 59.309 59.018 0.040 0.000 1.718 93 C CB -0.757 27.066 27.740 0.139 0.000 2.031 93 C HN 0.321 nan 8.230 nan 0.000 0.480 94 V N 1.071 120.815 119.914 -0.284 0.000 2.282 94 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 94 V C 2.436 178.342 176.094 -0.313 0.000 1.057 94 V CA 2.113 64.151 62.300 -0.437 0.000 1.032 94 V CB -0.837 30.421 31.823 -0.943 0.000 0.645 94 V HN 0.469 nan 8.190 nan 0.000 0.447 95 L N 0.602 121.494 121.223 -0.553 0.000 2.017 95 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 95 L C 2.228 179.093 176.870 -0.008 0.000 1.073 95 L CA 1.888 56.520 54.840 -0.346 0.000 0.745 95 L CB -1.221 40.658 42.059 -0.300 0.000 0.894 95 L HN 0.323 nan 8.230 nan 0.000 0.432 96 N N -0.977 117.739 118.700 0.027 0.000 2.348 96 N HA -0.257 4.483 4.740 -0.001 0.000 0.185 96 N C 1.868 177.450 175.510 0.121 0.000 1.019 96 N CA 1.516 54.628 53.050 0.103 0.000 0.880 96 N CB -0.247 38.317 38.487 0.129 0.000 0.965 96 N HN 0.466 nan 8.380 nan 0.000 0.437 97 F N 0.534 120.463 119.950 -0.035 0.000 2.206 97 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 97 F C 1.678 177.375 175.800 -0.171 0.000 1.090 97 F CA 1.031 58.940 58.000 -0.152 0.000 1.323 97 F CB -0.268 38.556 39.000 -0.293 0.000 1.028 97 F HN -0.059 nan 8.300 nan 0.000 0.492 98 Y N 0.548 120.705 120.300 -0.239 0.000 2.439 98 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 98 Y C 2.355 178.200 175.900 -0.091 0.000 1.130 98 Y CA 1.006 58.986 58.100 -0.200 0.000 1.254 98 Y CB -0.455 37.974 38.460 -0.052 0.000 1.000 98 Y HN 0.002 nan 8.280 nan 0.000 0.554 99 R N -0.333 120.219 120.500 0.085 0.000 2.043 99 R HA 0.029 4.368 4.340 -0.001 0.000 0.221 99 R C 0.911 177.232 176.300 0.034 0.000 1.196 99 R CA 1.247 57.399 56.100 0.087 0.000 0.949 99 R CB -0.912 29.453 30.300 0.109 0.000 0.838 99 R HN 0.157 nan 8.270 nan 0.000 0.446 100 T N -1.479 113.087 114.554 0.020 0.000 2.868 100 T HA 0.214 4.563 4.350 -0.001 0.000 0.292 100 T C 1.409 176.036 174.700 -0.122 0.000 1.028 100 T CA -0.347 61.749 62.100 -0.007 0.000 1.059 100 T CB 1.568 70.469 68.868 0.055 0.000 0.991 100 T HN 0.352 nan 8.240 nan 0.000 0.531 101 G N 0.789 109.514 108.800 -0.124 0.000 2.479 101 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.220 101 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.220 101 G C 0.408 175.132 174.900 -0.293 0.000 1.115 101 G CA 0.230 45.200 45.100 -0.216 0.000 0.757 101 G HN 0.737 nan 8.290 nan 0.000 0.560 102 K N 0.046 120.351 120.400 -0.158 0.000 2.276 102 K HA 0.433 4.753 4.320 -0.001 0.000 0.283 102 K C -0.904 175.639 176.600 -0.096 0.000 1.044 102 K CA -0.714 55.467 56.287 -0.176 0.000 0.944 102 K CB 2.046 34.358 32.500 -0.313 0.000 1.012 102 K HN 0.084 nan 8.250 nan 0.000 0.472 103 L N 4.275 125.529 121.223 0.052 0.000 2.264 103 L HA 0.207 4.547 4.340 -0.001 0.000 0.289 103 L C -0.760 176.008 176.870 -0.171 0.000 1.044 103 L CA -0.010 54.846 54.840 0.027 0.000 0.807 103 L CB 0.298 42.269 42.059 -0.146 0.000 1.192 103 L HN 0.560 nan 8.230 nan 0.000 0.425 104 H N 3.998 123.133 119.070 0.108 0.000 2.479 104 H HA 0.191 4.746 4.556 -0.001 0.000 0.335 104 H C -1.371 174.017 175.328 0.100 0.000 1.142 104 H CA -0.378 55.720 56.048 0.083 0.000 1.234 104 H CB 1.559 31.348 29.762 0.045 0.000 1.503 104 H HN 0.619 nan 8.280 nan 0.000 0.510 105 Y N 5.072 125.393 120.300 0.035 0.000 2.425 105 Y HA 0.207 4.756 4.550 -0.001 0.000 0.347 105 Y C -2.154 173.591 175.900 -0.258 0.000 0.976 105 Y CA -2.985 54.983 58.100 -0.219 0.000 1.190 105 Y CB 0.681 39.063 38.460 -0.130 0.000 1.136 105 Y HN 0.347 nan 8.280 nan 0.000 0.517 106 P HA 0.038 nan 4.420 nan 0.000 0.258 106 P C 0.283 176.797 177.300 -1.311 0.000 1.214 106 P CA 0.291 62.812 63.100 -0.966 0.000 0.872 106 P CB 0.058 31.076 31.700 -1.137 0.000 0.890 107 R N 2.633 122.685 120.500 -0.747 0.000 2.500 107 R HA -0.091 4.248 4.340 -0.001 0.000 0.212 107 R C 0.895 177.041 176.300 -0.256 0.000 1.330 107 R CA 1.287 57.085 56.100 -0.504 0.000 1.262 107 R CB -2.036 28.167 30.300 -0.161 0.000 0.998 107 R HN 0.762 nan 8.270 nan 0.000 0.484 108 Y N -4.025 116.082 120.300 -0.321 0.000 2.723 108 Y HA 0.414 4.963 4.550 -0.001 0.000 0.272 108 Y C 0.490 176.314 175.900 -0.126 0.000 1.142 108 Y CA -1.047 56.954 58.100 -0.164 0.000 1.217 108 Y CB 0.111 38.501 38.460 -0.117 0.000 1.391 108 Y HN 0.062 nan 8.280 nan 0.000 0.479 109 E N 1.757 121.627 120.200 -0.550 0.000 2.422 109 E HA 0.001 4.350 4.350 -0.001 0.000 0.260 109 E C -0.243 176.336 176.600 -0.035 0.000 1.108 109 E CA 0.257 56.523 56.400 -0.222 0.000 0.943 109 E CB 1.326 30.808 29.700 -0.363 0.000 0.961 109 E HN 0.496 nan 8.360 nan 0.000 0.443 110 C N 4.621 123.965 119.300 0.073 0.000 2.593 110 C HA 0.113 4.572 4.460 -0.001 0.000 0.409 110 C C 2.274 177.373 174.990 0.182 0.000 1.304 110 C CA -0.887 58.200 59.018 0.116 0.000 2.007 110 C CB -0.834 26.962 27.740 0.094 0.000 2.614 110 C HN 0.677 nan 8.230 nan 0.000 0.585 111 I N 4.295 124.963 120.570 0.163 0.000 2.053 111 I HA -0.171 3.998 4.170 -0.001 0.000 0.236 111 I C 2.715 178.944 176.117 0.187 0.000 1.038 111 I CA 2.414 63.795 61.300 0.136 0.000 1.304 111 I CB -1.662 36.298 38.000 -0.067 0.000 1.023 111 I HN 0.975 nan 8.210 nan 0.000 0.395 112 S N 0.413 116.173 115.700 0.100 0.000 2.372 112 S HA -0.259 4.210 4.470 -0.001 0.000 0.227 112 S C 2.191 176.863 174.600 0.121 0.000 1.044 112 S CA 2.005 60.257 58.200 0.087 0.000 1.050 112 S CB -0.382 62.848 63.200 0.051 0.000 0.901 112 S HN 0.526 nan 8.310 nan 0.000 0.447 113 A N -0.356 122.547 122.820 0.139 0.000 1.986 113 A HA -0.140 4.179 4.320 -0.001 0.000 0.220 113 A C 2.034 179.737 177.584 0.198 0.000 1.171 113 A CA 1.933 54.057 52.037 0.145 0.000 0.640 113 A CB -0.861 18.224 19.000 0.142 0.000 0.811 113 A HN 0.949 nan 8.150 nan 0.000 0.451 114 Y N -0.833 119.521 120.300 0.089 0.000 2.462 114 Y HA 0.135 4.684 4.550 -0.001 0.000 0.253 114 Y C 1.280 177.230 175.900 0.084 0.000 1.095 114 Y CA 0.501 58.659 58.100 0.096 0.000 1.283 114 Y CB 0.409 38.950 38.460 0.135 0.000 1.138 114 Y HN 0.216 nan 8.280 nan 0.000 0.522 115 D N 0.966 121.418 120.400 0.086 0.000 2.097 115 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 115 D C 1.396 177.667 176.300 -0.050 0.000 0.984 115 D CA 1.655 55.633 54.000 -0.035 0.000 0.826 115 D CB -0.379 40.463 40.800 0.070 0.000 0.973 115 D HN 0.366 nan 8.370 nan 0.000 0.460 116 D N 0.909 121.315 120.400 0.010 0.000 2.154 116 D HA -0.169 4.471 4.640 -0.001 0.000 0.190 116 D C 1.982 178.281 176.300 -0.002 0.000 1.003 116 D CA 1.069 55.076 54.000 0.011 0.000 0.849 116 D CB -0.128 40.687 40.800 0.024 0.000 0.942 116 D HN 0.226 nan 8.370 nan 0.000 0.446 117 E N 0.038 120.235 120.200 -0.004 0.000 2.051 117 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 117 E C 2.562 179.198 176.600 0.061 0.000 0.991 117 E CA 0.378 56.794 56.400 0.027 0.000 0.799 117 E CB -0.369 29.397 29.700 0.109 0.000 0.748 117 E HN 0.369 nan 8.360 nan 0.000 0.449 118 L N 0.598 121.759 121.223 -0.103 0.000 2.079 118 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 118 L C 2.566 179.388 176.870 -0.081 0.000 1.081 118 L CA 1.116 55.860 54.840 -0.160 0.000 0.752 118 L CB -0.509 41.324 42.059 -0.376 0.000 0.896 118 L HN 0.076 nan 8.230 nan 0.000 0.433 119 A N -0.347 122.436 122.820 -0.060 0.000 1.930 119 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 119 A C 2.147 179.715 177.584 -0.027 0.000 1.175 119 A CA 1.350 53.362 52.037 -0.043 0.000 0.627 119 A CB -0.737 18.251 19.000 -0.021 0.000 0.815 119 A HN 0.390 nan 8.150 nan 0.000 0.443 120 F N -0.359 119.474 119.950 -0.194 0.000 2.051 120 F HA -0.202 4.324 4.527 -0.001 0.000 0.296 120 F C 1.920 177.519 175.800 -0.335 0.000 1.122 120 F CA 1.856 59.673 58.000 -0.305 0.000 1.201 120 F CB -0.398 38.301 39.000 -0.502 0.000 0.978 120 F HN 0.296 nan 8.300 nan 0.000 0.472 121 Y N 0.643 120.940 120.300 -0.004 0.000 2.632 121 Y HA 0.201 4.750 4.550 -0.001 0.000 0.301 121 Y C 1.867 177.660 175.900 -0.178 0.000 1.172 121 Y CA 0.503 58.506 58.100 -0.161 0.000 1.328 121 Y CB -0.724 37.633 38.460 -0.173 0.000 1.016 121 Y HN 0.300 nan 8.280 nan 0.000 0.529 122 G N 0.400 109.164 108.800 -0.060 0.000 2.137 122 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.237 122 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.237 122 G C -0.280 174.554 174.900 -0.109 0.000 1.002 122 G CA -0.139 44.914 45.100 -0.077 0.000 0.702 122 G HN 0.223 nan 8.290 nan 0.000 0.515 123 I N 1.100 121.569 120.570 -0.170 0.000 2.336 123 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 123 I C 0.777 176.722 176.117 -0.286 0.000 0.991 123 I CA -0.891 60.217 61.300 -0.319 0.000 1.227 123 I CB 1.380 39.060 38.000 -0.533 0.000 1.366 123 I HN -0.037 nan 8.210 nan 0.000 0.466 124 L N 9.481 130.543 121.223 -0.268 0.000 2.360 124 L HA 0.179 4.518 4.340 -0.001 0.000 0.276 124 L C -1.006 175.714 176.870 -0.250 0.000 1.121 124 L CA -1.126 53.591 54.840 -0.204 0.000 0.845 124 L CB 0.649 42.623 42.059 -0.141 0.000 1.143 124 L HN 0.415 nan 8.230 nan 0.000 0.452 125 P HA -0.242 nan 4.420 nan 0.000 0.222 125 P C 0.228 177.329 177.300 -0.331 0.000 1.147 125 P CA 1.585 64.549 63.100 -0.226 0.000 0.958 125 P CB 0.146 31.805 31.700 -0.069 0.000 0.788 126 E N -0.916 119.155 120.200 -0.215 0.000 2.989 126 E HA 0.294 4.644 4.350 -0.001 0.000 0.224 126 E C 0.521 177.029 176.600 -0.154 0.000 1.175 126 E CA -0.243 56.033 56.400 -0.207 0.000 1.300 126 E CB -0.642 28.994 29.700 -0.107 0.000 1.422 126 E HN 0.234 nan 8.360 nan 0.000 0.439 127 I N 1.043 121.495 120.570 -0.197 0.000 3.735 127 I HA 0.112 4.281 4.170 -0.001 0.000 0.310 127 I C 0.625 176.669 176.117 -0.121 0.000 1.270 127 I CA -0.295 60.926 61.300 -0.133 0.000 1.207 127 I CB -0.132 37.775 38.000 -0.155 0.000 1.013 127 I HN 0.426 nan 8.210 nan 0.000 0.452 128 I N 2.054 122.516 120.570 -0.180 0.000 2.683 128 I HA 0.020 4.189 4.170 -0.001 0.000 0.286 128 I C 1.433 177.499 176.117 -0.085 0.000 1.175 128 I CA 0.051 61.259 61.300 -0.154 0.000 1.429 128 I CB 0.250 38.123 38.000 -0.212 0.000 1.371 128 I HN 0.118 nan 8.210 nan 0.000 0.569 129 G N 3.901 112.651 108.800 -0.084 0.000 2.699 129 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.246 129 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.246 129 G C 0.383 175.280 174.900 -0.005 0.000 1.219 129 G CA -0.315 44.756 45.100 -0.049 0.000 0.866 129 G HN 0.729 nan 8.290 nan 0.000 0.572 130 D N -0.930 119.478 120.400 0.013 0.000 2.218 130 D HA -0.157 4.482 4.640 -0.001 0.000 0.204 130 D C 2.577 178.908 176.300 0.052 0.000 0.976 130 D CA 1.646 55.663 54.000 0.029 0.000 0.853 130 D CB -0.215 40.600 40.800 0.025 0.000 0.939 130 D HN 0.468 nan 8.370 nan 0.000 0.481 131 C N -0.937 118.406 119.300 0.071 0.000 2.425 131 C HA -0.055 4.404 4.460 -0.001 0.000 0.277 131 C C 2.492 177.554 174.990 0.120 0.000 1.280 131 C CA -0.012 59.066 59.018 0.101 0.000 1.744 131 C CB -1.072 26.756 27.740 0.148 0.000 1.989 131 C HN 0.363 nan 8.230 nan 0.000 0.491 132 C N -1.265 118.113 119.300 0.130 0.000 2.964 132 C HA 0.279 4.738 4.460 -0.001 0.000 0.358 132 C C 3.144 178.232 174.990 0.163 0.000 1.289 132 C CA 0.551 59.674 59.018 0.175 0.000 1.856 132 C CB -1.579 26.294 27.740 0.221 0.000 2.488 132 C HN 0.702 nan 8.230 nan 0.000 0.604 133 Y N 0.904 121.260 120.300 0.095 0.000 2.651 133 Y HA -0.091 4.459 4.550 -0.001 0.000 0.296 133 Y C 2.153 178.123 175.900 0.117 0.000 1.150 133 Y CA 1.590 59.749 58.100 0.099 0.000 1.348 133 Y CB -0.636 37.846 38.460 0.036 0.000 0.983 133 Y HN 0.445 nan 8.280 nan 0.000 0.555 134 E N -0.315 119.945 120.200 0.100 0.000 2.028 134 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 134 E C 1.887 178.540 176.600 0.089 0.000 0.988 134 E CA 1.101 57.550 56.400 0.081 0.000 0.799 134 E CB -0.172 29.571 29.700 0.071 0.000 0.755 134 E HN 0.733 nan 8.360 nan 0.000 0.447 135 E N -0.107 120.174 120.200 0.134 0.000 2.216 135 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 135 E C 1.846 178.507 176.600 0.101 0.000 0.988 135 E CA 0.167 56.662 56.400 0.158 0.000 0.834 135 E CB -0.149 29.700 29.700 0.248 0.000 0.772 135 E HN 0.333 nan 8.360 nan 0.000 0.479 136 Y N 1.504 121.741 120.300 -0.104 0.000 2.293 136 Y HA -0.278 4.271 4.550 -0.001 0.000 0.291 136 Y C 2.419 178.201 175.900 -0.196 0.000 1.137 136 Y CA 2.482 60.375 58.100 -0.344 0.000 1.202 136 Y CB 0.041 38.340 38.460 -0.270 0.000 0.990 136 Y HN 0.003 nan 8.280 nan 0.000 0.537 137 K N 0.178 120.542 120.400 -0.060 0.000 1.973 137 K HA -0.175 4.145 4.320 -0.001 0.000 0.210 137 K C 1.652 178.182 176.600 -0.117 0.000 1.045 137 K CA 1.965 58.194 56.287 -0.096 0.000 0.937 137 K CB -1.386 31.108 32.500 -0.010 0.000 0.721 137 K HN 0.405 nan 8.250 nan 0.000 0.438 138 D N 0.035 120.403 120.400 -0.053 0.000 2.384 138 D HA -0.066 4.574 4.640 -0.001 0.000 0.222 138 D C 1.110 177.382 176.300 -0.047 0.000 0.976 138 D CA 1.073 55.052 54.000 -0.035 0.000 0.915 138 D CB 0.043 40.844 40.800 0.001 0.000 0.896 138 D HN 0.664 nan 8.370 nan 0.000 0.523 139 R N -2.522 117.923 120.500 -0.091 0.000 2.661 139 R HA 0.491 4.831 4.340 -0.001 0.000 0.429 139 R C 0.163 176.353 176.300 -0.184 0.000 1.044 139 R CA -0.521 55.525 56.100 -0.090 0.000 1.065 139 R CB 0.186 30.480 30.300 -0.009 0.000 1.377 139 R HN -0.071 nan 8.270 nan 0.000 0.600 140 K N 0.000 120.245 120.400 -0.258 0.000 2.780 140 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 140 K CA 0.000 56.106 56.287 -0.302 0.000 0.838 140 K CB 0.000 32.150 32.500 -0.583 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543