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 1vhx_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLRILGLDLG TKTLGVALSD EXGWTAQGIE TIKINEAEGD YGLSRLSELI DATA SEQUENCE KDYTIDKIVL GFPKNXNGTV GPRGEASQTF AKVLETTYNV PVVLWDERLT DATA SEQUENCE TXAAEKXLIA ADVSRQKRKK VIDKXAAVXI LQGYLDSLNE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.631 174.600 0.052 0.000 1.055 0 S CA 0.000 58.229 58.200 0.048 0.000 1.107 0 S CB 0.000 63.223 63.200 0.038 0.000 0.593 1 L N 0.965 122.207 121.223 0.032 0.000 2.371 1 L HA 0.613 4.952 4.340 -0.002 0.000 0.272 1 L C 0.565 177.438 176.870 0.005 0.000 1.124 1 L CA -0.335 54.518 54.840 0.022 0.000 0.816 1 L CB 0.692 42.759 42.059 0.013 0.000 1.129 1 L HN 0.631 nan 8.230 nan 0.000 0.448 2 R N 2.403 122.893 120.500 -0.017 0.000 2.771 2 R HA 0.624 4.963 4.340 -0.002 0.000 0.274 2 R C -1.233 175.021 176.300 -0.076 0.000 0.987 2 R CA -0.856 55.208 56.100 -0.062 0.000 0.908 2 R CB 2.476 32.693 30.300 -0.138 0.000 1.213 2 R HN 0.456 nan 8.270 nan 0.000 0.468 3 I N 2.598 123.121 120.570 -0.079 0.000 2.336 3 I HA 0.213 4.382 4.170 -0.002 0.000 0.292 3 I C -0.555 175.486 176.117 -0.127 0.000 0.991 3 I CA -0.740 60.506 61.300 -0.090 0.000 1.227 3 I CB 1.395 39.366 38.000 -0.048 0.000 1.366 3 I HN 0.258 nan 8.210 nan 0.000 0.466 4 L N 6.426 127.561 121.223 -0.146 0.000 2.326 4 L HA 0.694 5.033 4.340 -0.002 0.000 0.278 4 L C 0.242 177.033 176.870 -0.132 0.000 1.092 4 L CA 0.286 55.037 54.840 -0.149 0.000 0.810 4 L CB 1.150 43.109 42.059 -0.166 0.000 1.153 4 L HN 0.618 nan 8.230 nan 0.000 0.439 5 G N 5.792 114.534 108.800 -0.097 0.000 2.415 5 G HA2 0.653 4.612 3.960 -0.002 0.000 0.327 5 G HA3 0.653 4.612 3.960 -0.002 0.000 0.327 5 G C -1.492 173.399 174.900 -0.015 0.000 1.182 5 G CA -0.557 44.503 45.100 -0.067 0.000 0.924 5 G HN 0.616 nan 8.290 nan 0.000 0.470 6 L N 0.940 122.180 121.223 0.028 0.000 2.388 6 L HA 0.502 4.841 4.340 -0.002 0.000 0.264 6 L C -1.413 175.527 176.870 0.117 0.000 0.998 6 L CA -0.966 53.927 54.840 0.089 0.000 0.817 6 L CB 2.916 45.069 42.059 0.156 0.000 1.338 6 L HN 0.544 nan 8.230 nan 0.000 0.414 7 D N 2.250 122.715 120.400 0.108 0.000 2.505 7 D HA 0.421 5.061 4.640 -0.002 0.000 0.250 7 D C -1.355 174.986 176.300 0.068 0.000 1.164 7 D CA -0.364 53.690 54.000 0.091 0.000 0.870 7 D CB 1.633 42.469 40.800 0.060 0.000 1.160 7 D HN 0.226 nan 8.370 nan 0.000 0.549 8 L N 4.121 125.379 121.223 0.059 0.000 2.265 8 L HA 0.793 5.132 4.340 -0.002 0.000 0.288 8 L C 0.243 177.085 176.870 -0.047 0.000 1.058 8 L CA 0.207 55.020 54.840 -0.044 0.000 0.809 8 L CB 0.983 42.942 42.059 -0.166 0.000 1.179 8 L HN 0.478 nan 8.230 nan 0.000 0.429 9 G N 1.667 110.429 108.800 -0.063 0.000 3.013 9 G HA2 0.430 4.389 3.960 -0.002 0.000 0.278 9 G HA3 0.430 4.389 3.960 -0.002 0.000 0.278 9 G C 0.510 175.368 174.900 -0.070 0.000 1.353 9 G CA 0.234 45.303 45.100 -0.052 0.000 1.043 9 G HN 0.672 nan 8.290 nan 0.000 0.523 10 T N -3.383 111.134 114.554 -0.060 0.000 2.857 10 T HA 0.106 4.455 4.350 -0.002 0.000 0.266 10 T C 1.919 176.559 174.700 -0.100 0.000 1.048 10 T CA 2.126 64.181 62.100 -0.074 0.000 1.139 10 T CB -0.192 68.644 68.868 -0.054 0.000 0.874 10 T HN 0.782 nan 8.240 nan 0.000 0.455 11 K N 0.814 121.168 120.400 -0.077 0.000 2.402 11 K HA 0.441 4.760 4.320 -0.002 0.000 0.203 11 K C 1.075 177.638 176.600 -0.062 0.000 1.077 11 K CA 0.497 56.740 56.287 -0.073 0.000 1.051 11 K CB 0.322 32.791 32.500 -0.053 0.000 0.907 11 K HN 0.755 nan 8.250 nan 0.000 0.554 12 T N -1.891 112.631 114.554 -0.054 0.000 2.916 12 T HA 0.633 4.982 4.350 -0.002 0.000 0.305 12 T C -1.202 173.478 174.700 -0.033 0.000 1.119 12 T CA -0.712 61.366 62.100 -0.035 0.000 1.008 12 T CB 1.501 70.358 68.868 -0.019 0.000 1.129 12 T HN 0.269 nan 8.240 nan 0.000 0.480 13 L N 2.554 123.770 121.223 -0.011 0.000 2.316 13 L HA 0.758 5.097 4.340 -0.002 0.000 0.280 13 L C 0.356 177.248 176.870 0.037 0.000 1.006 13 L CA -0.060 54.789 54.840 0.015 0.000 0.836 13 L CB 0.815 42.903 42.059 0.048 0.000 1.221 13 L HN 1.065 nan 8.230 nan 0.000 0.418 14 G N 4.605 113.429 108.800 0.039 0.000 2.370 14 G HA2 0.522 4.481 3.960 -0.002 0.000 0.272 14 G HA3 0.522 4.481 3.960 -0.002 0.000 0.272 14 G C -1.043 173.885 174.900 0.047 0.000 1.208 14 G CA -0.326 44.796 45.100 0.038 0.000 0.856 14 G HN 0.508 nan 8.290 nan 0.000 0.500 15 V N 1.407 121.341 119.914 0.033 0.000 2.487 15 V HA 0.775 4.894 4.120 -0.002 0.000 0.298 15 V C 0.296 176.390 176.094 -0.001 0.000 1.028 15 V CA -0.710 61.603 62.300 0.021 0.000 0.860 15 V CB 1.041 32.879 31.823 0.025 0.000 0.991 15 V HN 1.137 nan 8.190 nan 0.000 0.427 16 A N 5.071 127.879 122.820 -0.020 0.000 2.423 16 A HA 0.979 5.299 4.320 -0.002 0.000 0.304 16 A C -1.320 176.214 177.584 -0.084 0.000 1.104 16 A CA -0.682 51.331 52.037 -0.039 0.000 0.757 16 A CB 1.969 20.954 19.000 -0.024 0.000 1.313 16 A HN 0.761 nan 8.150 nan 0.000 0.423 17 L N 1.212 122.371 121.223 -0.107 0.000 2.445 17 L HA 0.466 4.805 4.340 -0.002 0.000 0.262 17 L C 0.282 177.076 176.870 -0.126 0.000 0.974 17 L CA -0.605 54.133 54.840 -0.170 0.000 0.822 17 L CB 2.593 44.470 42.059 -0.302 0.000 1.339 17 L HN 1.013 nan 8.230 nan 0.000 0.409 18 S N 0.287 115.919 115.700 -0.113 0.000 2.585 18 S HA 0.224 4.693 4.470 -0.002 0.000 0.273 18 S C -0.372 174.193 174.600 -0.058 0.000 1.339 18 S CA -0.888 57.275 58.200 -0.062 0.000 1.028 18 S CB 1.147 64.325 63.200 -0.036 0.000 0.906 18 S HN 0.602 nan 8.310 nan 0.000 0.528 19 D N 0.336 120.732 120.400 -0.007 0.000 2.414 19 D HA 0.422 5.061 4.640 -0.002 0.000 0.251 19 D C 0.732 177.044 176.300 0.019 0.000 1.252 19 D CA -0.046 53.963 54.000 0.014 0.000 0.999 19 D CB -0.417 40.417 40.800 0.057 0.000 1.093 19 D HN 0.850 nan 8.370 nan 0.000 0.515 23 W N 1.528 122.807 121.300 -0.036 0.000 2.850 23 W HA 0.234 4.894 4.660 -0.000 0.000 0.260 23 W C 0.441 176.943 176.519 -0.028 0.000 1.129 23 W CA 1.533 58.858 57.345 -0.033 0.000 1.587 23 W CB 1.045 30.490 29.460 -0.024 0.000 1.041 23 W HN 0.308 nan 8.180 nan 0.000 0.614 24 T N -0.890 113.718 114.554 0.090 0.000 2.924 24 T HA 0.712 5.062 4.350 -0.002 0.000 0.291 24 T C -0.612 174.081 174.700 -0.012 0.000 1.045 24 T CA -0.655 61.431 62.100 -0.022 0.000 1.015 24 T CB 2.320 71.215 68.868 0.045 0.000 1.103 24 T HN 0.122 nan 8.240 nan 0.000 0.496 25 A N 1.944 124.743 122.820 -0.036 0.000 2.290 25 A HA 0.649 4.968 4.320 -0.002 0.000 0.310 25 A C -0.088 177.484 177.584 -0.020 0.000 1.202 25 A CA -0.769 51.249 52.037 -0.032 0.000 0.837 25 A CB 0.473 19.453 19.000 -0.033 0.000 1.139 25 A HN 0.859 nan 8.150 nan 0.000 0.509 26 Q N 0.850 120.634 119.800 -0.028 0.000 2.306 26 Q HA 0.557 4.896 4.340 -0.002 0.000 0.265 26 Q C 0.328 176.316 176.000 -0.020 0.000 1.022 26 Q CA -0.628 55.165 55.803 -0.017 0.000 0.853 26 Q CB 2.084 30.810 28.738 -0.020 0.000 1.327 26 Q HN 0.861 nan 8.270 nan 0.000 0.449 27 G N 1.305 110.102 108.800 -0.006 0.000 2.415 27 G HA2 0.327 4.286 3.960 -0.002 0.000 0.269 27 G HA3 0.327 4.286 3.960 -0.002 0.000 0.269 27 G C 0.064 174.965 174.900 0.002 0.000 1.209 27 G CA -0.265 44.834 45.100 -0.001 0.000 0.835 27 G HN 0.511 nan 8.290 nan 0.000 0.534 28 I N -0.030 120.543 120.570 0.004 0.000 3.345 28 I HA 0.311 4.481 4.170 -0.002 0.000 0.258 28 I C 0.837 176.971 176.117 0.028 0.000 1.134 28 I CA 0.805 62.116 61.300 0.019 0.000 1.457 28 I CB -0.176 37.834 38.000 0.017 0.000 1.425 28 I HN 0.630 nan 8.210 nan 0.000 0.461 29 E N -0.752 119.463 120.200 0.025 0.000 2.409 29 E HA 0.286 4.635 4.350 -0.002 0.000 0.280 29 E C -1.469 175.147 176.600 0.025 0.000 1.079 29 E CA -0.320 56.096 56.400 0.027 0.000 0.840 29 E CB 1.714 31.435 29.700 0.035 0.000 1.309 29 E HN -0.068 nan 8.360 nan 0.000 0.447 30 T N 2.611 117.178 114.554 0.022 0.000 2.821 30 T HA 0.435 4.784 4.350 -0.002 0.000 0.307 30 T C -0.054 174.657 174.700 0.018 0.000 1.034 30 T CA -0.435 61.676 62.100 0.019 0.000 0.953 30 T CB -0.129 68.746 68.868 0.012 0.000 0.968 30 T HN 0.270 nan 8.240 nan 0.000 0.462 31 I N 2.776 123.361 120.570 0.025 0.000 2.471 31 I HA 0.336 4.505 4.170 -0.002 0.000 0.286 31 I C 1.043 177.164 176.117 0.006 0.000 1.079 31 I CA -0.685 60.630 61.300 0.025 0.000 1.398 31 I CB 0.294 38.321 38.000 0.045 0.000 1.403 31 I HN 0.527 nan 8.210 nan 0.000 0.530 32 K N 8.092 128.491 120.400 -0.001 0.000 2.297 32 K HA 0.624 4.943 4.320 -0.002 0.000 0.286 32 K C -0.623 175.959 176.600 -0.031 0.000 1.053 32 K CA -0.193 56.084 56.287 -0.017 0.000 0.940 32 K CB 0.734 33.225 32.500 -0.015 0.000 1.019 32 K HN 0.744 nan 8.250 nan 0.000 0.475 33 I N -2.039 118.495 120.570 -0.060 0.000 3.509 33 I HA 0.694 4.863 4.170 -0.002 0.000 0.311 33 I C -1.002 175.027 176.117 -0.147 0.000 1.178 33 I CA -1.130 60.109 61.300 -0.102 0.000 0.963 33 I CB 2.805 40.728 38.000 -0.128 0.000 1.352 33 I HN 0.763 nan 8.210 nan 0.000 0.482 34 N N 0.161 118.719 118.700 -0.238 0.000 3.343 34 N HA 0.096 4.835 4.740 -0.002 0.000 0.225 34 N C -0.060 175.232 175.510 -0.363 0.000 1.096 34 N CA 0.254 53.158 53.050 -0.244 0.000 1.040 34 N CB 1.280 39.681 38.487 -0.143 0.000 1.611 34 N HN 0.895 nan 8.380 nan 0.000 0.689 35 E N 2.543 122.500 120.200 -0.406 0.000 2.070 35 E HA -0.145 4.204 4.350 -0.002 0.000 0.197 35 E C 2.060 178.557 176.600 -0.172 0.000 1.004 35 E CA 2.367 58.529 56.400 -0.396 0.000 0.805 35 E CB -0.830 28.781 29.700 -0.149 0.000 0.744 35 E HN 0.914 nan 8.360 nan 0.000 0.451 36 A N 0.254 123.008 122.820 -0.111 0.000 1.997 36 A HA 0.009 4.328 4.320 -0.002 0.000 0.221 36 A C 2.363 179.919 177.584 -0.046 0.000 1.172 36 A CA 3.013 55.016 52.037 -0.057 0.000 0.645 36 A CB -0.687 18.283 19.000 -0.050 0.000 0.813 36 A HN 0.927 nan 8.150 nan 0.000 0.454 37 E N -2.254 117.902 120.200 -0.073 0.000 2.498 37 E HA 0.389 4.738 4.350 -0.002 0.000 0.203 37 E C 1.401 177.982 176.600 -0.031 0.000 1.013 37 E CA 0.924 57.298 56.400 -0.043 0.000 0.927 37 E CB -0.786 28.887 29.700 -0.046 0.000 1.012 37 E HN 2.081 nan 8.360 nan 0.000 0.482 38 G N 1.149 109.905 108.800 -0.072 0.000 2.171 38 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.238 38 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.238 38 G C -0.179 174.661 174.900 -0.101 0.000 1.039 38 G CA 0.117 45.238 45.100 0.035 0.000 0.759 38 G HN 0.415 nan 8.290 nan 0.000 0.501 39 D N -0.430 119.751 120.400 -0.365 0.000 2.396 39 D HA 0.503 5.142 4.640 -0.002 0.000 0.225 39 D C 0.702 176.695 176.300 -0.512 0.000 1.121 39 D CA -0.554 53.287 54.000 -0.265 0.000 0.853 39 D CB 0.374 41.076 40.800 -0.162 0.000 1.043 39 D HN 0.284 nan 8.370 nan 0.000 0.500 40 Y N 1.053 121.357 120.300 0.008 0.000 2.467 40 Y HA 0.244 4.793 4.550 -0.002 0.000 0.250 40 Y C 1.939 177.859 175.900 0.033 0.000 1.155 40 Y CA 0.076 58.162 58.100 -0.024 0.000 1.249 40 Y CB 0.888 39.356 38.460 0.013 0.000 1.146 40 Y HN 0.622 nan 8.280 nan 0.000 0.524 41 G N 0.162 109.048 108.800 0.142 0.000 2.136 41 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.242 41 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.242 41 G C 0.795 175.811 174.900 0.194 0.000 0.989 41 G CA 0.435 45.615 45.100 0.134 0.000 0.682 41 G HN 0.280 nan 8.290 nan 0.000 0.522 42 L N 1.321 122.686 121.223 0.237 0.000 2.042 42 L HA -0.031 4.309 4.340 -0.002 0.000 0.210 42 L C 2.927 179.903 176.870 0.178 0.000 1.076 42 L CA 2.911 57.893 54.840 0.236 0.000 0.749 42 L CB -0.870 41.323 42.059 0.223 0.000 0.893 42 L HN 0.414 nan 8.230 nan 0.000 0.432 43 S N -0.978 114.800 115.700 0.130 0.000 2.368 43 S HA -0.216 4.253 4.470 -0.002 0.000 0.225 43 S C 2.091 176.749 174.600 0.098 0.000 1.030 43 S CA 1.127 59.387 58.200 0.100 0.000 0.999 43 S CB -0.339 62.905 63.200 0.072 0.000 0.844 43 S HN 0.275 nan 8.310 nan 0.000 0.459 44 R N 1.484 122.041 120.500 0.096 0.000 2.090 44 R HA 0.135 4.474 4.340 -0.002 0.000 0.228 44 R C 2.091 178.449 176.300 0.097 0.000 1.110 44 R CA 0.817 56.966 56.100 0.083 0.000 0.973 44 R CB -1.237 29.104 30.300 0.068 0.000 0.869 44 R HN 0.389 nan 8.270 nan 0.000 0.440 45 L N 0.313 121.612 121.223 0.127 0.000 2.012 45 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 45 L C 1.957 178.896 176.870 0.115 0.000 1.073 45 L CA 2.075 56.988 54.840 0.122 0.000 0.748 45 L CB -1.074 41.088 42.059 0.171 0.000 0.891 45 L HN 0.170 nan 8.230 nan 0.000 0.431 46 S N -0.191 115.620 115.700 0.185 0.000 2.353 46 S HA -0.240 4.229 4.470 -0.002 0.000 0.222 46 S C 1.677 176.347 174.600 0.117 0.000 1.035 46 S CA 1.630 59.951 58.200 0.202 0.000 1.025 46 S CB -0.443 62.882 63.200 0.209 0.000 0.902 46 S HN 0.734 nan 8.310 nan 0.000 0.440 47 E N 1.424 121.678 120.200 0.090 0.000 2.038 47 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 47 E C 2.067 178.700 176.600 0.055 0.000 1.000 47 E CA 1.121 57.557 56.400 0.059 0.000 0.803 47 E CB -0.727 29.000 29.700 0.045 0.000 0.750 47 E HN 0.383 nan 8.360 nan 0.000 0.448 48 L N 1.044 122.309 121.223 0.070 0.000 2.089 48 L HA -0.200 4.139 4.340 -0.002 0.000 0.213 48 L C 2.667 179.618 176.870 0.136 0.000 1.079 48 L CA 1.553 56.449 54.840 0.092 0.000 0.758 48 L CB -0.594 41.521 42.059 0.094 0.000 0.891 48 L HN 0.353 nan 8.230 nan 0.000 0.433 49 I N -3.320 117.314 120.570 0.106 0.000 3.956 49 I HA 0.006 4.175 4.170 -0.002 0.000 0.333 49 I C 2.019 178.185 176.117 0.083 0.000 1.302 49 I CA -0.009 61.387 61.300 0.160 0.000 1.122 49 I CB -0.193 37.827 38.000 0.033 0.000 1.013 49 I HN 0.083 nan 8.210 nan 0.000 0.405 50 K N 1.119 121.535 120.400 0.028 0.000 2.209 50 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 50 K C 1.506 178.068 176.600 -0.064 0.000 1.048 50 K CA 1.681 57.970 56.287 0.003 0.000 0.940 50 K CB -1.017 31.491 32.500 0.013 0.000 0.729 50 K HN 0.456 nan 8.250 nan 0.000 0.451 51 D N 0.358 120.642 120.400 -0.193 0.000 2.347 51 D HA 0.046 4.685 4.640 -0.002 0.000 0.215 51 D C -0.001 176.090 176.300 -0.348 0.000 0.976 51 D CA 0.460 54.266 54.000 -0.322 0.000 0.884 51 D CB -0.380 40.123 40.800 -0.495 0.000 0.915 51 D HN 0.279 nan 8.370 nan 0.000 0.526 52 Y N -0.406 119.887 120.300 -0.012 0.000 2.596 52 Y HA 0.511 5.060 4.550 -0.002 0.000 0.326 52 Y C 0.793 176.682 175.900 -0.018 0.000 1.167 52 Y CA -1.099 56.991 58.100 -0.017 0.000 1.246 52 Y CB 1.895 40.339 38.460 -0.026 0.000 1.347 52 Y HN -0.038 nan 8.280 nan 0.000 0.515 53 T N 0.379 115.036 114.554 0.173 0.000 2.864 53 T HA 0.529 4.878 4.350 -0.002 0.000 0.310 53 T C -0.877 173.852 174.700 0.049 0.000 1.040 53 T CA -0.655 61.494 62.100 0.081 0.000 0.977 53 T CB -0.027 68.874 68.868 0.056 0.000 0.976 53 T HN 0.236 nan 8.240 nan 0.000 0.459 54 I N 4.533 125.114 120.570 0.019 0.000 2.325 54 I HA 0.272 4.441 4.170 -0.002 0.000 0.291 54 I C 0.725 176.828 176.117 -0.025 0.000 1.019 54 I CA -0.924 60.357 61.300 -0.031 0.000 1.302 54 I CB 1.176 39.122 38.000 -0.090 0.000 1.401 54 I HN 0.781 nan 8.210 nan 0.000 0.485 55 D N 4.829 125.214 120.400 -0.026 0.000 2.398 55 D HA 0.083 4.722 4.640 -0.002 0.000 0.210 55 D C 0.359 176.641 176.300 -0.031 0.000 1.094 55 D CA 0.019 54.009 54.000 -0.016 0.000 0.839 55 D CB 1.044 41.841 40.800 -0.004 0.000 0.963 55 D HN 0.512 nan 8.370 nan 0.000 0.506 56 K N 0.093 120.458 120.400 -0.060 0.000 2.598 56 K HA 0.439 4.758 4.320 -0.002 0.000 0.271 56 K C -2.004 174.515 176.600 -0.135 0.000 0.947 56 K CA -0.676 55.559 56.287 -0.088 0.000 0.854 56 K CB 1.748 34.196 32.500 -0.086 0.000 1.401 56 K HN -0.094 nan 8.250 nan 0.000 0.415 57 I N 3.240 123.718 120.570 -0.154 0.000 2.436 57 I HA 0.339 4.508 4.170 -0.002 0.000 0.289 57 I C -0.678 175.309 176.117 -0.217 0.000 1.010 57 I CA -1.221 59.977 61.300 -0.171 0.000 1.098 57 I CB 2.096 40.015 38.000 -0.136 0.000 1.266 57 I HN 0.206 nan 8.210 nan 0.000 0.434 58 V N 6.808 126.571 119.914 -0.251 0.000 2.398 58 V HA 0.436 4.555 4.120 -0.002 0.000 0.286 58 V C -0.501 175.543 176.094 -0.083 0.000 1.026 58 V CA -0.630 61.498 62.300 -0.287 0.000 0.868 58 V CB 1.918 33.425 31.823 -0.526 0.000 0.982 58 V HN 0.417 nan 8.190 nan 0.000 0.443 59 L N 4.658 125.892 121.223 0.019 0.000 2.376 59 L HA 0.828 5.168 4.340 -0.002 0.000 0.275 59 L C 0.585 177.589 176.870 0.223 0.000 0.987 59 L CA 0.079 54.995 54.840 0.127 0.000 0.828 59 L CB 1.524 43.670 42.059 0.145 0.000 1.249 59 L HN 0.718 nan 8.230 nan 0.000 0.409 60 G N 3.680 112.610 108.800 0.216 0.000 2.305 60 G HA2 0.255 4.214 3.960 -0.002 0.000 0.243 60 G HA3 0.255 4.214 3.960 -0.002 0.000 0.243 60 G C -1.140 173.922 174.900 0.269 0.000 1.288 60 G CA 0.078 45.313 45.100 0.224 0.000 0.901 60 G HN 0.532 nan 8.290 nan 0.000 0.516 61 F N 5.248 125.243 119.950 0.075 0.000 2.536 61 F HA 0.505 5.031 4.527 -0.002 0.000 0.322 61 F C -2.052 173.758 175.800 0.017 0.000 1.144 61 F CA -2.684 55.346 58.000 0.050 0.000 0.924 61 F CB 2.452 41.483 39.000 0.051 0.000 1.181 61 F HN 0.327 nan 8.300 nan 0.000 0.438 62 P HA 0.041 nan 4.420 nan 0.000 0.266 62 P C -0.914 176.167 177.300 -0.365 0.000 1.195 62 P CA -0.107 62.767 63.100 -0.378 0.000 0.768 62 P CB 0.710 32.184 31.700 -0.377 0.000 0.838 63 K N 2.439 122.745 120.400 -0.156 0.000 2.380 63 K HA 0.132 4.451 4.320 -0.002 0.000 0.267 63 K C 0.693 177.241 176.600 -0.087 0.000 0.990 63 K CA -0.131 56.113 56.287 -0.072 0.000 0.946 63 K CB 0.256 32.727 32.500 -0.048 0.000 0.937 63 K HN 0.446 nan 8.250 nan 0.000 0.491 67 G N 0.691 109.503 108.800 0.019 0.000 2.267 67 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.257 67 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.257 67 G C 0.030 174.948 174.900 0.031 0.000 0.998 67 G CA 0.813 45.928 45.100 0.025 0.000 0.620 67 G HN 0.464 nan 8.290 nan 0.000 0.529 68 T N 0.967 115.537 114.554 0.026 0.000 2.767 68 T HA 0.541 4.890 4.350 -0.002 0.000 0.288 68 T C 0.108 174.826 174.700 0.031 0.000 0.963 68 T CA 0.076 62.191 62.100 0.025 0.000 1.019 68 T CB 2.536 71.411 68.868 0.012 0.000 0.923 68 T HN 0.770 nan 8.240 nan 0.000 0.468 69 V N 3.921 123.863 119.914 0.046 0.000 2.530 69 V HA 0.647 4.766 4.120 -0.002 0.000 0.282 69 V C 0.773 176.875 176.094 0.012 0.000 1.048 69 V CA -0.017 62.314 62.300 0.051 0.000 0.997 69 V CB 0.671 32.559 31.823 0.110 0.000 0.987 69 V HN 0.996 nan 8.190 nan 0.000 0.477 70 G N 6.303 115.087 108.800 -0.028 0.000 2.557 70 G HA2 0.439 4.398 3.960 -0.002 0.000 0.292 70 G HA3 0.439 4.398 3.960 -0.002 0.000 0.292 70 G C -1.878 173.006 174.900 -0.027 0.000 1.237 70 G CA -0.696 44.384 45.100 -0.033 0.000 0.978 70 G HN 0.604 nan 8.290 nan 0.000 0.498 71 P HA -0.036 nan 4.420 nan 0.000 0.216 71 P C 2.326 179.617 177.300 -0.016 0.000 1.153 71 P CA 2.218 65.313 63.100 -0.009 0.000 0.848 71 P CB 0.096 31.792 31.700 -0.007 0.000 0.787 72 R N 0.066 120.539 120.500 -0.045 0.000 2.115 72 R HA 0.046 4.385 4.340 -0.002 0.000 0.230 72 R C 2.502 178.753 176.300 -0.081 0.000 1.111 72 R CA 1.820 57.886 56.100 -0.056 0.000 0.976 72 R CB -2.317 27.940 30.300 -0.072 0.000 0.870 72 R HN 0.364 nan 8.270 nan 0.000 0.445 73 G N -0.025 108.685 108.800 -0.150 0.000 2.422 73 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.218 73 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.218 73 G C 1.818 176.775 174.900 0.095 0.000 1.140 73 G CA 1.318 46.275 45.100 -0.238 0.000 0.775 73 G HN 0.694 nan 8.290 nan 0.000 0.545 74 E N 1.011 121.252 120.200 0.068 0.000 2.072 74 E HA 0.183 4.532 4.350 -0.002 0.000 0.191 74 E C 2.651 179.312 176.600 0.102 0.000 0.985 74 E CA 1.664 58.123 56.400 0.098 0.000 0.801 74 E CB -0.804 28.930 29.700 0.057 0.000 0.750 74 E HN 0.581 nan 8.360 nan 0.000 0.452 75 A N 0.593 123.458 122.820 0.075 0.000 1.930 75 A HA -0.015 4.305 4.320 -0.002 0.000 0.217 75 A C 2.662 180.326 177.584 0.134 0.000 1.175 75 A CA 1.957 54.040 52.037 0.076 0.000 0.627 75 A CB -0.326 18.707 19.000 0.056 0.000 0.815 75 A HN 0.400 nan 8.150 nan 0.000 0.443 76 S N -0.468 115.334 115.700 0.171 0.000 2.383 76 S HA -0.159 4.310 4.470 -0.002 0.000 0.227 76 S C 2.073 176.880 174.600 0.344 0.000 1.026 76 S CA 1.283 59.658 58.200 0.293 0.000 0.981 76 S CB -0.252 63.137 63.200 0.316 0.000 0.818 76 S HN 0.677 nan 8.310 nan 0.000 0.472 77 Q N 0.335 120.334 119.800 0.333 0.000 2.119 77 Q HA -0.074 4.265 4.340 -0.002 0.000 0.201 77 Q C 2.110 178.180 176.000 0.117 0.000 0.972 77 Q CA 1.408 57.328 55.803 0.196 0.000 0.847 77 Q CB -0.281 28.558 28.738 0.167 0.000 0.903 77 Q HN 0.475 nan 8.270 nan 0.000 0.433 78 T N 0.514 115.142 114.554 0.123 0.000 2.777 78 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 78 T C 1.291 176.053 174.700 0.104 0.000 1.040 78 T CA 0.819 62.964 62.100 0.074 0.000 1.141 78 T CB -0.293 68.601 68.868 0.043 0.000 0.868 78 T HN 0.213 nan 8.240 nan 0.000 0.444 79 F N 2.241 122.178 119.950 -0.022 0.000 2.171 79 F HA 0.086 4.613 4.527 -0.002 0.000 0.300 79 F C 2.403 178.211 175.800 0.013 0.000 1.090 79 F CA 0.420 58.407 58.000 -0.021 0.000 1.293 79 F CB -0.744 38.270 39.000 0.023 0.000 1.013 79 F HN 0.140 nan 8.300 nan 0.000 0.486 80 A N -0.036 122.806 122.820 0.036 0.000 1.933 80 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 80 A C 2.263 179.787 177.584 -0.099 0.000 1.175 80 A CA 1.736 53.732 52.037 -0.067 0.000 0.628 80 A CB -0.554 18.432 19.000 -0.023 0.000 0.814 80 A HN 0.427 nan 8.150 nan 0.000 0.444 81 K N -0.473 119.891 120.400 -0.061 0.000 2.025 81 K HA -0.035 4.284 4.320 -0.002 0.000 0.207 81 K C 1.866 178.409 176.600 -0.095 0.000 1.049 81 K CA 1.300 57.549 56.287 -0.063 0.000 0.933 81 K CB -0.425 32.053 32.500 -0.036 0.000 0.714 81 K HN 0.258 nan 8.250 nan 0.000 0.438 82 V N 2.247 122.093 119.914 -0.113 0.000 2.252 82 V HA -0.296 3.823 4.120 -0.002 0.000 0.249 82 V C 2.291 178.262 176.094 -0.205 0.000 1.056 82 V CA 1.785 63.997 62.300 -0.146 0.000 1.022 82 V CB -0.545 31.208 31.823 -0.115 0.000 0.641 82 V HN 0.276 nan 8.190 nan 0.000 0.445 83 L N -0.463 120.590 121.223 -0.283 0.000 1.970 83 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 83 L C 2.659 179.505 176.870 -0.041 0.000 1.071 83 L CA 2.244 56.984 54.840 -0.167 0.000 0.751 83 L CB -0.720 41.176 42.059 -0.273 0.000 0.889 83 L HN 0.400 nan 8.230 nan 0.000 0.432 84 E N -0.268 119.889 120.200 -0.071 0.000 2.070 84 E HA -0.269 4.080 4.350 -0.002 0.000 0.197 84 E C 2.039 178.607 176.600 -0.054 0.000 1.004 84 E CA 2.229 58.603 56.400 -0.042 0.000 0.805 84 E CB 0.044 29.712 29.700 -0.053 0.000 0.744 84 E HN 0.616 nan 8.360 nan 0.000 0.451 85 T N -2.798 111.704 114.554 -0.087 0.000 2.985 85 T HA -0.013 4.336 4.350 -0.002 0.000 0.266 85 T C 1.883 176.493 174.700 -0.150 0.000 1.076 85 T CA 1.278 63.321 62.100 -0.095 0.000 1.135 85 T CB -0.160 68.657 68.868 -0.085 0.000 0.890 85 T HN -0.018 nan 8.240 nan 0.000 0.480 86 T N 0.831 115.235 114.554 -0.249 0.000 2.809 86 T HA 0.075 4.424 4.350 -0.002 0.000 0.260 86 T C 0.978 175.340 174.700 -0.563 0.000 1.039 86 T CA 0.995 62.811 62.100 -0.472 0.000 1.141 86 T CB -0.332 68.080 68.868 -0.761 0.000 0.869 86 T HN 0.528 nan 8.240 nan 0.000 0.437 87 Y N 0.699 120.965 120.300 -0.057 0.000 2.458 87 Y HA 0.368 4.917 4.550 -0.001 0.000 0.256 87 Y C 1.085 176.961 175.900 -0.038 0.000 1.159 87 Y CA -1.083 56.992 58.100 -0.043 0.000 1.261 87 Y CB -0.409 38.020 38.460 -0.051 0.000 1.119 87 Y HN 0.108 nan 8.280 nan 0.000 0.524 88 N N 0.851 119.579 118.700 0.047 0.000 2.714 88 N HA -0.164 4.575 4.740 -0.002 0.000 0.252 88 N C -1.135 174.396 175.510 0.034 0.000 1.014 88 N CA 0.896 53.959 53.050 0.023 0.000 0.735 88 N CB -1.055 37.437 38.487 0.008 0.000 0.924 88 N HN 0.192 nan 8.380 nan 0.000 0.540 89 V N -2.934 117.004 119.914 0.039 0.000 2.876 89 V HA 0.850 4.969 4.120 -0.002 0.000 0.312 89 V C -2.318 173.770 176.094 -0.009 0.000 1.085 89 V CA -2.241 60.068 62.300 0.015 0.000 0.945 89 V CB 2.053 33.882 31.823 0.009 0.000 1.017 89 V HN -0.050 nan 8.190 nan 0.000 0.428 90 P HA 0.281 nan 4.420 nan 0.000 0.266 90 P C -0.773 176.492 177.300 -0.058 0.000 1.195 90 P CA 0.092 63.172 63.100 -0.034 0.000 0.768 90 P CB 0.754 32.436 31.700 -0.029 0.000 0.838 91 V N 4.475 124.350 119.914 -0.065 0.000 2.444 91 V HA 0.233 4.352 4.120 -0.002 0.000 0.294 91 V C -0.046 175.996 176.094 -0.087 0.000 1.022 91 V CA -0.608 61.641 62.300 -0.085 0.000 0.850 91 V CB 2.110 33.886 31.823 -0.078 0.000 0.992 91 V HN 0.201 nan 8.190 nan 0.000 0.426 92 V N 6.526 126.370 119.914 -0.117 0.000 2.370 92 V HA 0.408 4.527 4.120 -0.002 0.000 0.283 92 V C 0.100 176.187 176.094 -0.011 0.000 1.023 92 V CA -0.519 61.731 62.300 -0.083 0.000 0.857 92 V CB 1.584 33.285 31.823 -0.204 0.000 0.985 92 V HN 0.631 nan 8.190 nan 0.000 0.443 93 L N 5.393 126.617 121.223 0.002 0.000 2.367 93 L HA 0.377 4.716 4.340 -0.002 0.000 0.275 93 L C -0.359 176.651 176.870 0.234 0.000 1.129 93 L CA 0.245 55.093 54.840 0.014 0.000 0.839 93 L CB 0.596 42.433 42.059 -0.371 0.000 1.133 93 L HN 0.645 nan 8.230 nan 0.000 0.453 94 W N 4.474 125.818 121.300 0.074 0.000 3.217 94 W HA 0.179 4.838 4.660 -0.001 0.000 0.323 94 W C -0.861 175.735 176.519 0.129 0.000 1.216 94 W CA -0.456 56.943 57.345 0.089 0.000 1.194 94 W CB 2.276 31.765 29.460 0.047 0.000 1.397 94 W HN 0.538 nan 8.180 nan 0.000 0.537 95 D N 1.591 121.684 120.400 -0.513 0.000 2.516 95 D HA 0.016 4.655 4.640 -0.002 0.000 0.241 95 D C -0.532 175.554 176.300 -0.357 0.000 1.246 95 D CA 0.141 53.988 54.000 -0.255 0.000 0.808 95 D CB 0.476 41.200 40.800 -0.126 0.000 1.147 95 D HN 0.416 nan 8.370 nan 0.000 0.527 96 E N 1.421 121.168 120.200 -0.755 0.000 2.129 96 E HA 0.323 4.672 4.350 -0.002 0.000 0.283 96 E C -0.232 176.451 176.600 0.137 0.000 1.080 96 E CA -0.191 56.047 56.400 -0.270 0.000 0.867 96 E CB 0.389 29.894 29.700 -0.324 0.000 1.056 96 E HN 0.217 nan 8.360 nan 0.000 0.404 97 R N 2.396 122.947 120.500 0.085 0.000 2.741 97 R HA 0.310 4.649 4.340 -0.002 0.000 0.274 97 R C -1.275 175.059 176.300 0.056 0.000 1.029 97 R CA -1.108 55.065 56.100 0.122 0.000 0.880 97 R CB 0.177 30.557 30.300 0.132 0.000 1.264 97 R HN 0.358 nan 8.270 nan 0.000 0.465 98 L N 2.109 123.360 121.223 0.047 0.000 2.534 98 L HA 0.166 4.505 4.340 -0.002 0.000 0.271 98 L C 0.123 177.005 176.870 0.020 0.000 1.178 98 L CA 0.719 55.573 54.840 0.024 0.000 0.907 98 L CB 0.636 42.706 42.059 0.017 0.000 1.164 98 L HN 0.794 nan 8.230 nan 0.000 0.482 99 T N 1.714 116.274 114.554 0.009 0.000 2.802 99 T HA 0.231 4.581 4.350 -0.002 0.000 0.305 99 T C 0.801 175.504 174.700 0.005 0.000 1.053 99 T CA -0.314 61.788 62.100 0.004 0.000 1.058 99 T CB 0.134 68.999 68.868 -0.005 0.000 0.988 99 T HN 0.764 nan 8.240 nan 0.000 0.539 103 A N 0.665 123.486 122.820 0.002 0.000 1.877 103 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 103 A C 1.816 179.401 177.584 0.002 0.000 1.186 103 A CA 2.444 54.483 52.037 0.003 0.000 0.620 103 A CB -0.547 18.457 19.000 0.005 0.000 0.822 103 A HN 0.670 nan 8.150 nan 0.000 0.443 104 E N 0.674 120.874 120.200 0.001 0.000 2.038 104 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 104 E C 1.004 177.604 176.600 -0.000 0.000 1.000 104 E CA 1.394 57.794 56.400 -0.000 0.000 0.803 104 E CB -0.288 29.411 29.700 -0.002 0.000 0.750 104 E HN 0.594 nan 8.360 nan 0.000 0.448 108 I N 1.577 122.148 120.570 0.001 0.000 2.208 108 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 108 I C 2.602 178.720 176.117 0.001 0.000 1.097 108 I CA 1.876 63.177 61.300 0.001 0.000 1.363 108 I CB -0.133 37.867 38.000 -0.000 0.000 1.051 108 I HN 0.363 nan 8.210 nan 0.000 0.413 109 A N 0.238 123.059 122.820 0.001 0.000 2.070 109 A HA -0.052 4.267 4.320 -0.002 0.000 0.220 109 A C 2.252 179.837 177.584 0.002 0.000 1.159 109 A CA 1.644 53.682 52.037 0.002 0.000 0.656 109 A CB -0.608 18.393 19.000 0.002 0.000 0.800 109 A HN 0.446 nan 8.150 nan 0.000 0.453 110 A N -1.714 121.108 122.820 0.003 0.000 2.275 110 A HA 0.357 4.676 4.320 -0.002 0.000 0.212 110 A C 0.515 178.101 177.584 0.003 0.000 1.201 110 A CA 0.790 52.829 52.037 0.003 0.000 0.843 110 A CB -0.035 18.967 19.000 0.004 0.000 0.873 110 A HN 0.346 nan 8.150 nan 0.000 0.492 111 D N -1.428 118.973 120.400 0.002 0.000 3.068 111 D HA -0.123 4.516 4.640 -0.002 0.000 0.218 111 D C -0.132 176.169 176.300 0.002 0.000 1.145 111 D CA 0.997 54.998 54.000 0.002 0.000 0.896 111 D CB -2.076 38.725 40.800 0.002 0.000 1.105 111 D HN 0.244 nan 8.370 nan 0.000 0.423 112 V N 1.141 121.056 119.914 0.002 0.000 2.637 112 V HA 0.223 4.342 4.120 -0.002 0.000 0.296 112 V C 1.377 177.472 176.094 0.001 0.000 1.046 112 V CA 0.023 62.324 62.300 0.002 0.000 1.066 112 V CB 1.501 33.325 31.823 0.002 0.000 0.968 112 V HN 0.381 nan 8.190 nan 0.000 0.483 113 S N 5.112 120.813 115.700 0.001 0.000 2.579 113 S HA 0.132 4.601 4.470 -0.002 0.000 0.275 113 S C 1.213 175.813 174.600 -0.000 0.000 1.345 113 S CA -0.023 58.177 58.200 0.000 0.000 1.031 113 S CB 0.611 63.812 63.200 0.000 0.000 0.892 113 S HN 0.753 nan 8.310 nan 0.000 0.529 114 R N 1.526 122.026 120.500 -0.001 0.000 2.113 114 R HA -0.214 4.125 4.340 -0.002 0.000 0.244 114 R C 2.744 179.043 176.300 -0.002 0.000 1.142 114 R CA 2.427 58.526 56.100 -0.001 0.000 0.953 114 R CB -1.283 29.016 30.300 -0.002 0.000 0.860 114 R HN 0.924 nan 8.270 nan 0.000 0.438 115 Q N 1.002 120.802 119.800 -0.001 0.000 2.167 115 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 115 Q C 1.922 177.922 176.000 -0.001 0.000 0.970 115 Q CA 1.814 57.616 55.803 -0.002 0.000 0.855 115 Q CB -0.405 28.332 28.738 -0.002 0.000 0.911 115 Q HN 0.551 nan 8.270 nan 0.000 0.438 116 K N -0.350 120.050 120.400 -0.000 0.000 2.097 116 K HA -0.064 4.255 4.320 -0.002 0.000 0.205 116 K C 2.388 178.988 176.600 0.001 0.000 1.050 116 K CA 0.843 57.130 56.287 0.001 0.000 0.938 116 K CB -0.036 32.465 32.500 0.001 0.000 0.718 116 K HN 0.445 nan 8.250 nan 0.000 0.442 117 R N 0.526 121.026 120.500 0.001 0.000 2.080 117 R HA -0.192 4.147 4.340 -0.002 0.000 0.236 117 R C 2.280 178.580 176.300 0.000 0.000 1.137 117 R CA 1.883 57.983 56.100 0.001 0.000 0.943 117 R CB -0.295 30.005 30.300 -0.000 0.000 0.846 117 R HN 0.040 nan 8.270 nan 0.000 0.431 118 K N 1.276 121.675 120.400 -0.001 0.000 2.032 118 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 118 K C 2.149 178.749 176.600 -0.001 0.000 1.048 118 K CA 1.860 58.146 56.287 -0.002 0.000 0.927 118 K CB -0.170 32.328 32.500 -0.004 0.000 0.712 118 K HN -0.179 nan 8.250 nan 0.000 0.441 119 K N -0.025 120.375 120.400 -0.001 0.000 2.032 119 K HA -0.106 4.213 4.320 -0.002 0.000 0.209 119 K C 2.259 178.860 176.600 0.002 0.000 1.048 119 K CA 1.453 57.740 56.287 -0.000 0.000 0.927 119 K CB -1.394 31.107 32.500 0.000 0.000 0.712 119 K HN 0.432 nan 8.250 nan 0.000 0.441 120 V N -0.934 118.982 119.914 0.003 0.000 2.358 120 V HA -0.116 4.003 4.120 -0.002 0.000 0.246 120 V C 2.076 178.173 176.094 0.005 0.000 1.047 120 V CA 1.887 64.189 62.300 0.004 0.000 1.035 120 V CB -0.702 31.124 31.823 0.005 0.000 0.658 120 V HN 0.393 nan 8.190 nan 0.000 0.452 121 I N 0.686 121.258 120.570 0.004 0.000 2.286 121 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 121 I C 2.441 178.561 176.117 0.005 0.000 1.115 121 I CA 2.122 63.425 61.300 0.005 0.000 1.392 121 I CB -0.513 37.488 38.000 0.002 0.000 1.065 121 I HN 0.347 nan 8.210 nan 0.000 0.418 122 D N 0.787 121.188 120.400 0.003 0.000 2.103 122 D HA -0.110 4.529 4.640 -0.002 0.000 0.199 122 D C 1.341 177.644 176.300 0.005 0.000 0.978 122 D CA 0.758 54.759 54.000 0.002 0.000 0.829 122 D CB -0.138 40.661 40.800 -0.002 0.000 0.981 122 D HN 0.270 nan 8.370 nan 0.000 0.464 126 A N 0.397 123.241 122.820 0.040 0.000 1.930 126 A HA 0.397 4.716 4.320 -0.002 0.000 0.217 126 A C 1.351 178.955 177.584 0.032 0.000 1.175 126 A CA 1.594 53.657 52.037 0.043 0.000 0.627 126 A CB -0.758 18.263 19.000 0.035 0.000 0.815 126 A HN 0.741 nan 8.150 nan 0.000 0.443 130 L N 1.954 123.212 121.223 0.058 0.000 2.072 130 L HA -0.061 4.278 4.340 -0.002 0.000 0.205 130 L C 2.333 179.202 176.870 -0.003 0.000 1.079 130 L CA 2.421 57.260 54.840 -0.002 0.000 0.752 130 L CB -0.644 41.400 42.059 -0.025 0.000 0.906 130 L HN 0.280 nan 8.230 nan 0.000 0.436 131 Q N -0.329 119.472 119.800 0.001 0.000 2.124 131 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 131 Q C 2.074 178.059 176.000 -0.024 0.000 0.977 131 Q CA 1.915 57.694 55.803 -0.040 0.000 0.850 131 Q CB -0.789 27.927 28.738 -0.036 0.000 0.901 131 Q HN 0.519 nan 8.270 nan 0.000 0.429 132 G N -0.831 108.020 108.800 0.084 0.000 2.408 132 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 132 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 132 G C 1.275 176.284 174.900 0.182 0.000 1.150 132 G CA 0.798 46.022 45.100 0.207 0.000 0.776 132 G HN 0.496 nan 8.290 nan 0.000 0.542 133 Y N 1.240 121.401 120.300 -0.233 0.000 2.114 133 Y HA -0.030 4.519 4.550 -0.001 0.000 0.284 133 Y C 2.583 178.211 175.900 -0.452 0.000 1.143 133 Y CA 1.397 58.978 58.100 -0.866 0.000 1.135 133 Y CB -0.338 37.398 38.460 -1.206 0.000 0.980 133 Y HN 0.101 nan 8.280 nan 0.000 0.499 134 L N -0.117 120.915 121.223 -0.318 0.000 2.046 134 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 134 L C 2.055 178.727 176.870 -0.330 0.000 1.077 134 L CA 1.596 56.244 54.840 -0.319 0.000 0.747 134 L CB -0.663 41.289 42.059 -0.178 0.000 0.896 134 L HN 0.183 nan 8.230 nan 0.000 0.432 135 D N -0.851 119.389 120.400 -0.266 0.000 2.178 135 D HA -0.171 4.468 4.640 -0.002 0.000 0.201 135 D C 2.377 178.571 176.300 -0.177 0.000 0.980 135 D CA 1.432 55.285 54.000 -0.246 0.000 0.842 135 D CB -0.009 40.693 40.800 -0.162 0.000 0.948 135 D HN 0.166 nan 8.370 nan 0.000 0.472 136 S N -0.284 115.316 115.700 -0.166 0.000 2.371 136 S HA -0.080 4.389 4.470 -0.002 0.000 0.224 136 S C 1.833 176.318 174.600 -0.193 0.000 1.029 136 S CA 0.234 58.382 58.200 -0.087 0.000 0.978 136 S CB -0.170 63.108 63.200 0.129 0.000 0.833 136 S HN 0.082 nan 8.310 nan 0.000 0.466 137 L N 2.690 123.679 121.223 -0.389 0.000 2.083 137 L HA 0.069 4.408 4.340 -0.002 0.000 0.209 137 L C 1.781 178.549 176.870 -0.170 0.000 1.083 137 L CA 1.592 56.222 54.840 -0.351 0.000 0.752 137 L CB -0.780 40.966 42.059 -0.521 0.000 0.899 137 L HN 0.294 nan 8.230 nan 0.000 0.433 138 N N -0.708 117.904 118.700 -0.146 0.000 2.494 138 N HA -0.063 4.676 4.740 -0.002 0.000 0.182 138 N C 0.741 176.249 175.510 -0.002 0.000 1.076 138 N CA 0.243 53.272 53.050 -0.035 0.000 0.908 138 N CB 0.003 38.465 38.487 -0.041 0.000 0.967 138 N HN 0.365 nan 8.380 nan 0.000 0.449 139 E N 0.000 120.179 120.200 -0.036 0.000 2.725 139 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 139 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 139 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440