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 3kvz_1_C DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.089 176.300 -0.352 0.000 1.140 5 M CA 0.000 54.849 55.300 -0.752 0.000 0.988 5 M CB 0.000 31.967 32.600 -1.054 0.000 1.302 6 R N 2.670 123.016 120.500 -0.256 0.000 2.368 6 R HA 0.811 5.151 4.340 0.001 0.000 0.302 6 R C -0.889 175.300 176.300 -0.185 0.000 1.002 6 R CA -0.475 55.533 56.100 -0.154 0.000 0.929 6 R CB 1.096 31.355 30.300 -0.068 0.000 1.073 6 R HN 0.581 nan 8.270 nan 0.000 0.464 7 V N 1.938 121.750 119.914 -0.170 0.000 2.763 7 V HA 0.419 4.539 4.120 0.001 0.000 0.306 7 V C 1.945 177.967 176.094 -0.120 0.000 1.059 7 V CA 2.061 64.254 62.300 -0.179 0.000 1.138 7 V CB 1.160 32.894 31.823 -0.147 0.000 0.940 7 V HN 1.549 nan 8.190 nan 0.000 0.489 8 G N 3.275 112.005 108.800 -0.116 0.000 2.253 8 G HA2 -0.227 3.734 3.960 0.001 0.000 0.251 8 G HA3 -0.227 3.734 3.960 0.001 0.000 0.251 8 G C 0.174 175.067 174.900 -0.012 0.000 0.998 8 G CA 0.224 45.294 45.100 -0.050 0.000 0.621 8 G HN 0.683 nan 8.290 nan 0.000 0.524 9 E N 0.921 121.105 120.200 -0.027 0.000 2.452 9 E HA 0.384 4.734 4.350 0.001 0.000 0.261 9 E C 0.640 177.335 176.600 0.159 0.000 0.987 9 E CA 0.285 56.721 56.400 0.060 0.000 0.926 9 E CB 0.337 30.072 29.700 0.059 0.000 0.934 9 E HN 0.442 nan 8.360 nan 0.000 0.452 10 R N 1.995 122.613 120.500 0.196 0.000 2.711 10 R HA 0.515 4.855 4.340 0.001 0.000 0.284 10 R C -1.082 175.401 176.300 0.305 0.000 0.968 10 R CA -0.728 55.516 56.100 0.241 0.000 0.924 10 R CB 1.291 31.674 30.300 0.139 0.000 1.162 10 R HN 0.373 nan 8.270 nan 0.000 0.465 11 F N 0.299 120.316 119.950 0.111 0.000 2.578 11 F HA 0.499 5.027 4.527 0.001 0.000 0.311 11 F C -1.130 174.647 175.800 -0.038 0.000 1.094 11 F CA -0.341 57.671 58.000 0.019 0.000 0.923 11 F CB 2.451 41.432 39.000 -0.032 0.000 1.230 11 F HN 0.331 nan 8.300 nan 0.000 0.450 12 T N 4.293 118.209 114.554 -1.063 0.000 2.841 12 T HA 0.339 4.690 4.350 0.001 0.000 0.283 12 T C -1.655 172.426 174.700 -1.033 0.000 1.000 12 T CA -0.393 61.236 62.100 -0.784 0.000 0.977 12 T CB 0.820 69.481 68.868 -0.344 0.000 0.979 12 T HN 0.444 nan 8.240 nan 0.000 0.446 13 H N 2.048 120.703 119.070 -0.692 0.000 2.489 13 H HA 0.470 5.027 4.556 0.001 0.000 0.343 13 H C -0.709 174.440 175.328 -0.299 0.000 1.086 13 H CA -0.782 54.984 56.048 -0.470 0.000 1.198 13 H CB 1.005 30.551 29.762 -0.361 0.000 1.490 13 H HN 0.524 nan 8.280 nan 0.000 0.504 14 D N 2.903 123.185 120.400 -0.197 0.000 2.252 14 D HA 0.250 4.891 4.640 0.001 0.000 0.245 14 D C -0.788 175.418 176.300 -0.157 0.000 1.009 14 D CA -0.289 53.607 54.000 -0.173 0.000 0.870 14 D CB 2.197 42.910 40.800 -0.145 0.000 1.251 14 D HN 0.294 nan 8.370 nan 0.000 0.460 15 F N 1.510 121.270 119.950 -0.318 0.000 2.787 15 F HA 0.188 4.715 4.527 0.001 0.000 0.340 15 F C -1.313 174.313 175.800 -0.289 0.000 1.232 15 F CA -0.731 57.079 58.000 -0.317 0.000 1.051 15 F CB 0.957 39.753 39.000 -0.340 0.000 1.330 15 F HN 0.033 nan 8.300 nan 0.000 0.522 16 V N 6.451 125.957 119.914 -0.680 0.000 2.479 16 V HA 0.115 4.236 4.120 0.001 0.000 0.281 16 V C 0.156 175.668 176.094 -0.969 0.000 1.031 16 V CA -0.298 61.623 62.300 -0.631 0.000 1.038 16 V CB 0.844 32.413 31.823 -0.423 0.000 0.981 16 V HN 0.514 nan 8.190 nan 0.000 0.478 17 V N 9.702 129.195 119.914 -0.702 0.000 2.470 17 V HA 0.205 4.325 4.120 0.001 0.000 0.276 17 V C -1.448 174.362 176.094 -0.473 0.000 1.040 17 V CA -0.874 61.034 62.300 -0.653 0.000 1.008 17 V CB 0.993 32.507 31.823 -0.514 0.000 0.990 17 V HN 0.792 nan 8.190 nan 0.000 0.477 18 P HA 0.386 nan 4.420 nan 0.000 0.284 18 P C -2.426 174.692 177.300 -0.304 0.000 1.287 18 P CA -2.057 60.821 63.100 -0.370 0.000 0.824 18 P CB 1.013 32.437 31.700 -0.459 0.000 1.180 19 P HA -0.148 nan 4.420 nan 0.000 0.218 19 P C 1.068 178.199 177.300 -0.281 0.000 1.148 19 P CA 1.788 64.821 63.100 -0.111 0.000 0.822 19 P CB -0.741 30.949 31.700 -0.016 0.000 0.784 20 H N -3.006 115.805 119.070 -0.432 0.000 2.536 20 H HA 0.265 4.822 4.556 0.001 0.000 0.276 20 H C 0.908 175.940 175.328 -0.492 0.000 1.019 20 H CA 0.127 55.681 56.048 -0.824 0.000 1.159 20 H CB -0.256 29.219 29.762 -0.479 0.000 1.373 20 H HN -0.157 nan 8.280 nan 0.000 0.584 21 K N 1.509 121.614 120.400 -0.491 0.000 2.498 21 K HA 0.104 4.424 4.320 0.001 0.000 0.207 21 K C 0.332 177.050 176.600 0.196 0.000 1.033 21 K CA 0.249 56.293 56.287 -0.405 0.000 1.138 21 K CB 0.414 32.770 32.500 -0.241 0.000 0.860 21 K HN 0.597 nan 8.250 nan 0.000 0.490 22 T N -3.422 111.281 114.554 0.248 0.000 2.810 22 T HA 0.197 4.547 4.350 0.001 0.000 0.277 22 T C 1.724 176.640 174.700 0.361 0.000 0.973 22 T CA -0.682 61.627 62.100 0.349 0.000 0.949 22 T CB 1.002 70.046 68.868 0.294 0.000 1.075 22 T HN -0.195 nan 8.240 nan 0.000 0.537 23 V N 2.027 122.042 119.914 0.169 0.000 2.287 23 V HA -0.227 3.894 4.120 0.001 0.000 0.248 23 V C 3.035 179.038 176.094 -0.151 0.000 1.053 23 V CA 2.476 64.708 62.300 -0.113 0.000 1.027 23 V CB -1.205 30.488 31.823 -0.216 0.000 0.646 23 V HN 0.954 nan 8.190 nan 0.000 0.447 24 R N -0.259 120.242 120.500 0.001 0.000 2.159 24 R HA -0.187 4.153 4.340 0.001 0.000 0.237 24 R C 1.975 178.234 176.300 -0.068 0.000 1.131 24 R CA 2.002 58.084 56.100 -0.031 0.000 0.982 24 R CB -0.786 29.475 30.300 -0.065 0.000 0.868 24 R HN 0.591 nan 8.270 nan 0.000 0.453 25 H N -0.040 119.116 119.070 0.144 0.000 2.548 25 H HA 0.047 4.604 4.556 0.001 0.000 0.268 25 H C 1.844 177.299 175.328 0.212 0.000 0.975 25 H CA 0.696 56.865 56.048 0.203 0.000 1.195 25 H CB 0.331 30.248 29.762 0.257 0.000 1.397 25 H HN 0.174 nan 8.280 nan 0.000 0.572 26 L N -0.024 121.301 121.223 0.170 0.000 2.044 26 L HA -0.081 4.259 4.340 0.001 0.000 0.205 26 L C 0.021 176.739 176.870 -0.253 0.000 1.075 26 L CA 1.569 56.291 54.840 -0.196 0.000 0.747 26 L CB -0.020 41.745 42.059 -0.490 0.000 0.903 26 L HN -0.002 nan 8.230 nan 0.000 0.435 27 Y N -0.612 119.692 120.300 0.007 0.000 2.749 27 Y HA 0.340 4.890 4.550 0.001 0.000 0.343 27 Y C -1.806 174.149 175.900 0.092 0.000 1.015 27 Y CA -2.134 56.021 58.100 0.092 0.000 1.270 27 Y CB 0.701 39.291 38.460 0.215 0.000 1.097 27 Y HN 0.075 nan 8.280 nan 0.000 0.571 28 P HA -0.136 nan 4.420 nan 0.000 0.220 28 P C 0.156 177.513 177.300 0.094 0.000 1.148 28 P CA 1.310 64.453 63.100 0.072 0.000 0.803 28 P CB 0.336 32.061 31.700 0.042 0.000 0.782 29 E N -0.919 119.357 120.200 0.128 0.000 2.296 29 E HA 0.153 4.504 4.350 0.001 0.000 0.196 29 E C 0.072 176.725 176.600 0.088 0.000 1.143 29 E CA -0.021 56.438 56.400 0.100 0.000 1.145 29 E CB -0.447 29.314 29.700 0.101 0.000 1.215 29 E HN -0.065 nan 8.360 nan 0.000 0.447 30 S N 0.854 116.614 115.700 0.100 0.000 2.669 30 S HA 0.331 4.801 4.470 0.001 0.000 0.315 30 S C -2.110 172.496 174.600 0.010 0.000 1.106 30 S CA -1.805 56.401 58.200 0.009 0.000 1.107 30 S CB 0.870 64.056 63.200 -0.022 0.000 0.990 30 S HN -0.135 nan 8.310 nan 0.000 0.471 31 P HA 0.057 nan 4.420 nan 0.000 0.222 31 P C 0.740 178.046 177.300 0.011 0.000 1.153 31 P CA 0.682 63.787 63.100 0.008 0.000 0.798 31 P CB 0.218 31.915 31.700 -0.004 0.000 0.796 32 E N -1.446 118.709 120.200 -0.076 0.000 2.204 32 E HA -0.106 4.244 4.350 0.001 0.000 0.195 32 E C 1.191 177.797 176.600 0.010 0.000 0.990 32 E CA 1.018 57.365 56.400 -0.088 0.000 0.821 32 E CB -0.635 28.913 29.700 -0.253 0.000 0.750 32 E HN 0.241 nan 8.360 nan 0.000 0.477 33 F N -0.389 119.518 119.950 -0.072 0.000 2.698 33 F HA 0.336 4.864 4.527 0.001 0.000 0.295 33 F C 2.030 177.855 175.800 0.042 0.000 1.124 33 F CA -0.029 57.831 58.000 -0.233 0.000 1.426 33 F CB -0.605 38.207 39.000 -0.313 0.000 1.120 33 F HN -0.012 nan 8.300 nan 0.000 0.583 34 A N -0.218 122.750 122.820 0.246 0.000 2.024 34 A HA -0.143 4.178 4.320 0.001 0.000 0.220 34 A C 1.870 179.570 177.584 0.194 0.000 1.164 34 A CA 1.550 53.688 52.037 0.168 0.000 0.643 34 A CB -0.368 18.694 19.000 0.102 0.000 0.806 34 A HN 0.159 nan 8.150 nan 0.000 0.451 35 E N -1.067 119.291 120.200 0.263 0.000 2.465 35 E HA 0.182 4.532 4.350 0.001 0.000 0.191 35 E C -0.446 176.315 176.600 0.270 0.000 1.053 35 E CA -0.388 56.144 56.400 0.221 0.000 0.869 35 E CB -0.222 29.569 29.700 0.152 0.000 0.977 35 E HN 0.520 nan 8.360 nan 0.000 0.483 36 F N 1.912 121.926 119.950 0.106 0.000 2.535 36 F HA 0.123 4.651 4.527 0.001 0.000 0.332 36 F C -1.302 174.539 175.800 0.068 0.000 1.208 36 F CA -1.960 56.096 58.000 0.093 0.000 1.330 36 F CB -0.432 38.627 39.000 0.100 0.000 1.167 36 F HN -0.144 nan 8.300 nan 0.000 0.597 37 P HA -0.031 nan 4.420 nan 0.000 0.265 37 P C -0.582 176.816 177.300 0.163 0.000 1.187 37 P CA 0.132 63.294 63.100 0.103 0.000 0.766 37 P CB 0.359 32.090 31.700 0.052 0.000 0.820 38 E N 1.792 122.071 120.200 0.132 0.000 2.148 38 E HA 0.125 4.476 4.350 0.001 0.000 0.308 38 E C 0.021 176.709 176.600 0.147 0.000 1.278 38 E CA 0.021 56.512 56.400 0.151 0.000 1.368 38 E CB -0.341 29.434 29.700 0.125 0.000 1.229 38 E HN 0.229 nan 8.360 nan 0.000 0.494 39 V N -1.473 118.546 119.914 0.174 0.000 2.919 39 V HA 0.449 4.570 4.120 0.001 0.000 0.316 39 V C 0.117 176.382 176.094 0.284 0.000 1.077 39 V CA -1.345 61.070 62.300 0.193 0.000 0.977 39 V CB 1.427 33.339 31.823 0.148 0.000 1.039 39 V HN 0.156 nan 8.190 nan 0.000 0.441 40 F N 3.396 123.430 119.950 0.140 0.000 2.539 40 F HA 0.473 5.001 4.527 0.001 0.000 0.393 40 F C 0.967 176.936 175.800 0.282 0.000 1.032 40 F CA 0.152 58.273 58.000 0.202 0.000 1.120 40 F CB -0.438 38.674 39.000 0.187 0.000 1.014 40 F HN 0.980 nan 8.300 nan 0.000 0.546 41 A N 5.210 128.059 122.820 0.047 0.000 2.462 41 A HA 0.202 4.522 4.320 0.001 0.000 0.243 41 A C 1.382 178.792 177.584 -0.289 0.000 1.076 41 A CA 0.283 52.268 52.037 -0.086 0.000 0.773 41 A CB 0.030 18.943 19.000 -0.145 0.000 1.010 41 A HN 0.901 nan 8.150 nan 0.000 0.493 42 T N 2.679 117.155 114.554 -0.131 0.000 2.759 42 T HA -0.134 4.216 4.350 0.001 0.000 0.269 42 T C 2.054 176.555 174.700 -0.331 0.000 1.042 42 T CA 2.030 63.979 62.100 -0.252 0.000 1.140 42 T CB -0.389 68.458 68.868 -0.034 0.000 0.864 42 T HN 0.937 nan 8.240 nan 0.000 0.455 43 G N 0.214 108.813 108.800 -0.335 0.000 2.462 43 G HA2 -0.144 3.817 3.960 0.001 0.000 0.220 43 G HA3 -0.144 3.817 3.960 0.001 0.000 0.220 43 G C 1.143 175.796 174.900 -0.412 0.000 1.121 43 G CA 0.387 45.264 45.100 -0.371 0.000 0.758 43 G HN 0.424 nan 8.290 nan 0.000 0.559 44 F N -0.307 119.410 119.950 -0.388 0.000 2.270 44 F HA 0.308 4.836 4.527 0.001 0.000 0.295 44 F C 2.620 178.130 175.800 -0.483 0.000 1.087 44 F CA 0.528 58.274 58.000 -0.423 0.000 1.365 44 F CB -0.442 38.284 39.000 -0.457 0.000 1.056 44 F HN 0.062 nan 8.300 nan 0.000 0.506 45 M N -0.311 118.916 119.600 -0.622 0.000 2.065 45 M HA -0.210 4.271 4.480 0.001 0.000 0.259 45 M C 2.146 178.365 176.300 -0.135 0.000 1.069 45 M CA 1.678 56.806 55.300 -0.287 0.000 1.110 45 M CB -0.331 32.018 32.600 -0.419 0.000 1.328 45 M HN -0.017 nan 8.290 nan 0.000 0.405 46 V N 0.620 120.414 119.914 -0.200 0.000 2.250 46 V HA -0.301 3.820 4.120 0.001 0.000 0.250 46 V C 2.569 178.589 176.094 -0.123 0.000 1.060 46 V CA 2.328 64.534 62.300 -0.158 0.000 1.030 46 V CB -1.839 29.890 31.823 -0.157 0.000 0.643 46 V HN 0.771 nan 8.190 nan 0.000 0.445 47 G N -0.638 108.117 108.800 -0.075 0.000 2.440 47 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 47 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 47 G C 1.563 176.522 174.900 0.098 0.000 1.154 47 G CA 1.248 46.344 45.100 -0.006 0.000 0.767 47 G HN 0.449 nan 8.290 nan 0.000 0.552 48 L N 0.247 121.559 121.223 0.149 0.000 2.093 48 L HA 0.173 4.514 4.340 0.001 0.000 0.208 48 L C 2.863 179.848 176.870 0.193 0.000 1.085 48 L CA 1.484 56.465 54.840 0.235 0.000 0.755 48 L CB -0.380 41.788 42.059 0.181 0.000 0.904 48 L HN 0.256 nan 8.230 nan 0.000 0.435 49 M N -0.922 118.712 119.600 0.057 0.000 2.086 49 M HA -0.223 4.257 4.480 0.001 0.000 0.261 49 M C 2.124 178.348 176.300 -0.127 0.000 1.067 49 M CA 1.939 57.214 55.300 -0.041 0.000 1.116 49 M CB -0.525 32.032 32.600 -0.072 0.000 1.348 49 M HN 0.241 nan 8.290 nan 0.000 0.407 50 E N -0.493 119.586 120.200 -0.202 0.000 2.058 50 E HA -0.254 4.096 4.350 0.001 0.000 0.194 50 E C 1.742 178.325 176.600 -0.027 0.000 0.997 50 E CA 1.385 57.617 56.400 -0.280 0.000 0.801 50 E CB -0.329 29.182 29.700 -0.315 0.000 0.746 50 E HN 0.560 nan 8.360 nan 0.000 0.450 51 W N 1.701 122.925 121.300 -0.126 0.000 2.302 51 W HA -0.290 4.370 4.660 0.001 0.000 0.320 51 W C 2.410 178.851 176.519 -0.130 0.000 1.241 51 W CA 2.018 59.344 57.345 -0.031 0.000 1.264 51 W CB -1.004 28.518 29.460 0.104 0.000 1.154 51 W HN 0.069 nan 8.180 nan 0.000 0.483 52 A N -0.123 122.549 122.820 -0.245 0.000 1.884 52 A HA -0.316 4.004 4.320 0.001 0.000 0.219 52 A C 2.231 179.599 177.584 -0.359 0.000 1.197 52 A CA 2.705 54.376 52.037 -0.610 0.000 0.637 52 A CB -1.539 17.121 19.000 -0.568 0.000 0.827 52 A HN 0.397 nan 8.150 nan 0.000 0.450 53 C N -1.528 117.500 119.300 -0.452 0.000 2.440 53 C HA -0.017 4.444 4.460 0.001 0.000 0.278 53 C C 2.694 177.450 174.990 -0.389 0.000 1.295 53 C CA 0.725 59.262 59.018 -0.803 0.000 1.738 53 C CB -1.377 25.805 27.740 -0.930 0.000 1.987 53 C HN 0.463 nan 8.230 nan 0.000 0.492 54 V N 1.177 121.008 119.914 -0.139 0.000 2.282 54 V HA -0.289 3.831 4.120 0.001 0.000 0.249 54 V C 2.626 178.692 176.094 -0.047 0.000 1.057 54 V CA 2.110 64.397 62.300 -0.021 0.000 1.032 54 V CB -0.604 31.259 31.823 0.067 0.000 0.645 54 V HN 0.541 nan 8.190 nan 0.000 0.447 55 R N -0.318 120.115 120.500 -0.112 0.000 2.090 55 R HA -0.004 4.336 4.340 0.001 0.000 0.228 55 R C 2.415 178.473 176.300 -0.404 0.000 1.110 55 R CA 1.216 57.170 56.100 -0.244 0.000 0.973 55 R CB -0.532 29.563 30.300 -0.341 0.000 0.869 55 R HN 0.536 nan 8.270 nan 0.000 0.440 56 A N 1.970 124.526 122.820 -0.440 0.000 1.933 56 A HA -0.179 4.141 4.320 0.001 0.000 0.218 56 A C 2.192 179.859 177.584 0.139 0.000 1.175 56 A CA 1.712 53.626 52.037 -0.205 0.000 0.628 56 A CB -0.471 18.489 19.000 -0.066 0.000 0.814 56 A HN 0.427 nan 8.150 nan 0.000 0.444 57 M N -2.171 117.524 119.600 0.159 0.000 2.514 57 M HA 0.373 4.854 4.480 0.001 0.000 0.258 57 M C 1.940 178.387 176.300 0.245 0.000 1.119 57 M CA 1.041 56.526 55.300 0.310 0.000 1.111 57 M CB -0.251 32.525 32.600 0.292 0.000 1.390 57 M HN 0.187 nan 8.290 nan 0.000 0.475 58 A N 2.631 125.505 122.820 0.091 0.000 1.892 58 A HA -0.081 4.240 4.320 0.001 0.000 0.218 58 A C -0.024 177.561 177.584 0.002 0.000 1.188 58 A CA 1.678 53.736 52.037 0.035 0.000 0.631 58 A CB -2.134 16.858 19.000 -0.013 0.000 0.822 58 A HN 0.552 nan 8.150 nan 0.000 0.447 59 P HA -0.132 nan 4.420 nan 0.000 0.228 59 P C 0.319 177.396 177.300 -0.372 0.000 1.151 59 P CA 1.072 64.016 63.100 -0.260 0.000 0.770 59 P CB -0.240 31.213 31.700 -0.413 0.000 0.786 60 Y N -1.018 119.288 120.300 0.009 0.000 2.449 60 Y HA 0.221 4.771 4.550 0.000 0.000 0.254 60 Y C 1.483 177.390 175.900 0.012 0.000 1.140 60 Y CA -0.393 57.715 58.100 0.014 0.000 1.272 60 Y CB -0.265 38.210 38.460 0.025 0.000 1.114 60 Y HN -0.187 nan 8.280 nan 0.000 0.525 61 L N 1.122 122.418 121.223 0.121 0.000 2.371 61 L HA 0.169 4.510 4.340 0.001 0.000 0.272 61 L C 0.414 177.310 176.870 0.044 0.000 1.124 61 L CA -0.500 54.387 54.840 0.078 0.000 0.816 61 L CB 0.569 42.663 42.059 0.058 0.000 1.129 61 L HN 0.063 nan 8.230 nan 0.000 0.448 62 E N 2.432 122.655 120.200 0.039 0.000 2.374 62 E HA 0.248 4.599 4.350 0.001 0.000 0.260 62 E C -2.221 174.391 176.600 0.020 0.000 1.101 62 E CA -1.846 54.569 56.400 0.025 0.000 0.907 62 E CB 0.258 29.973 29.700 0.025 0.000 1.014 62 E HN 0.282 nan 8.360 nan 0.000 0.427 63 P HA -0.001 nan 4.420 nan 0.000 0.264 63 P C 0.683 177.993 177.300 0.017 0.000 1.183 63 P CA 1.047 64.155 63.100 0.013 0.000 0.763 63 P CB 0.325 32.031 31.700 0.009 0.000 0.807 64 G N 1.690 110.501 108.800 0.018 0.000 2.212 64 G HA2 -0.268 3.693 3.960 0.001 0.000 0.266 64 G HA3 -0.268 3.693 3.960 0.001 0.000 0.266 64 G C 0.109 175.025 174.900 0.026 0.000 0.978 64 G CA -0.144 44.970 45.100 0.023 0.000 0.632 64 G HN 0.562 nan 8.290 nan 0.000 0.537 65 E N 0.332 120.545 120.200 0.023 0.000 2.343 65 E HA 0.540 4.891 4.350 0.001 0.000 0.269 65 E C 0.849 177.458 176.600 0.015 0.000 1.047 65 E CA 0.253 56.666 56.400 0.021 0.000 0.874 65 E CB 1.179 30.893 29.700 0.024 0.000 1.033 65 E HN 0.430 nan 8.360 nan 0.000 0.409 66 G N 0.545 109.345 108.800 0.001 0.000 3.222 66 G HA2 0.602 4.562 3.960 0.001 0.000 0.263 66 G HA3 0.602 4.562 3.960 0.001 0.000 0.263 66 G C -1.062 173.816 174.900 -0.037 0.000 1.312 66 G CA -0.386 44.705 45.100 -0.015 0.000 0.934 66 G HN 0.518 nan 8.290 nan 0.000 0.577 67 S N -1.519 114.145 115.700 -0.060 0.000 2.565 67 S HA 0.743 5.213 4.470 0.001 0.000 0.269 67 S C -1.483 173.050 174.600 -0.112 0.000 1.153 67 S CA -0.746 57.410 58.200 -0.074 0.000 0.835 67 S CB 1.519 64.713 63.200 -0.009 0.000 1.122 67 S HN 0.647 nan 8.310 nan 0.000 0.462 68 L N 1.413 122.557 121.223 -0.131 0.000 2.370 68 L HA 0.749 5.090 4.340 0.001 0.000 0.266 68 L C 0.695 177.542 176.870 -0.038 0.000 1.002 68 L CA -1.002 53.761 54.840 -0.127 0.000 0.818 68 L CB 2.187 44.096 42.059 -0.249 0.000 1.325 68 L HN 1.016 nan 8.230 nan 0.000 0.418 69 G N -0.536 108.290 108.800 0.043 0.000 2.380 69 G HA2 0.399 4.359 3.960 0.001 0.000 0.262 69 G HA3 0.399 4.359 3.960 0.001 0.000 0.262 69 G C 0.613 175.545 174.900 0.054 0.000 1.243 69 G CA 0.104 45.288 45.100 0.139 0.000 0.865 69 G HN 0.745 nan 8.290 nan 0.000 0.513 70 T N -1.653 112.897 114.554 -0.006 0.000 3.003 70 T HA 0.614 4.965 4.350 0.001 0.000 0.261 70 T C 0.568 175.282 174.700 0.023 0.000 1.003 70 T CA 0.567 62.669 62.100 0.003 0.000 0.917 70 T CB 0.460 69.315 68.868 -0.022 0.000 1.084 70 T HN 1.390 nan 8.240 nan 0.000 0.522 71 A N 0.538 123.383 122.820 0.042 0.000 2.605 71 A HA 0.753 5.073 4.320 0.001 0.000 0.294 71 A C -2.223 175.481 177.584 0.199 0.000 1.062 71 A CA -0.832 51.255 52.037 0.083 0.000 0.682 71 A CB 1.358 20.383 19.000 0.042 0.000 1.278 71 A HN 0.384 nan 8.150 nan 0.000 0.410 72 I N 0.643 121.310 120.570 0.162 0.000 2.571 72 I HA 0.657 4.827 4.170 0.001 0.000 0.289 72 I C -1.283 174.888 176.117 0.090 0.000 1.115 72 I CA -0.453 60.948 61.300 0.169 0.000 1.045 72 I CB 1.611 39.667 38.000 0.094 0.000 1.238 72 I HN 0.960 nan 8.210 nan 0.000 0.424 73 C N 8.858 128.211 119.300 0.088 0.000 2.383 73 C HA 0.906 5.367 4.460 0.001 0.000 0.330 73 C C -0.933 174.093 174.990 0.059 0.000 1.168 73 C CA -0.129 58.927 59.018 0.063 0.000 1.374 73 C CB -0.253 27.523 27.740 0.060 0.000 2.014 73 C HN 0.778 nan 8.230 nan 0.000 0.439 74 V N 3.531 123.473 119.914 0.046 0.000 3.147 74 V HA 0.898 5.018 4.120 0.001 0.000 0.306 74 V C -0.221 175.907 176.094 0.056 0.000 1.209 74 V CA -0.346 61.981 62.300 0.045 0.000 1.023 74 V CB 1.611 33.444 31.823 0.018 0.000 1.059 74 V HN 0.813 nan 8.190 nan 0.000 0.435 75 T N -0.904 113.693 114.554 0.073 0.000 2.925 75 T HA 0.627 4.977 4.350 0.001 0.000 0.285 75 T C -0.609 174.187 174.700 0.160 0.000 1.021 75 T CA -0.306 61.855 62.100 0.102 0.000 1.042 75 T CB 1.300 70.222 68.868 0.090 0.000 1.037 75 T HN 1.114 nan 8.240 nan 0.000 0.481 76 H N 1.185 120.283 119.070 0.046 0.000 2.887 76 H HA 0.375 4.932 4.556 0.001 0.000 0.300 76 H C 0.530 175.893 175.328 0.058 0.000 1.038 76 H CA -0.701 55.380 56.048 0.055 0.000 1.352 76 H CB 1.062 30.849 29.762 0.042 0.000 1.473 76 H HN 0.937 nan 8.280 nan 0.000 0.503 77 T N 1.009 115.653 114.554 0.150 0.000 2.985 77 T HA 0.482 4.832 4.350 0.001 0.000 0.254 77 T C 0.534 175.251 174.700 0.028 0.000 1.021 77 T CA 0.144 62.285 62.100 0.068 0.000 0.957 77 T CB 0.728 69.644 68.868 0.080 0.000 1.047 77 T HN 0.415 nan 8.240 nan 0.000 0.511 78 A N 0.559 123.393 122.820 0.024 0.000 2.556 78 A HA 0.907 5.227 4.320 0.001 0.000 0.294 78 A C -0.873 176.688 177.584 -0.038 0.000 1.091 78 A CA -0.744 51.294 52.037 0.001 0.000 0.704 78 A CB 1.188 20.213 19.000 0.043 0.000 1.300 78 A HN 0.663 nan 8.150 nan 0.000 0.406 79 A N 0.379 123.183 122.820 -0.026 0.000 2.306 79 A HA 0.731 5.051 4.320 0.001 0.000 0.314 79 A C -0.080 177.545 177.584 0.069 0.000 1.164 79 A CA -0.274 51.758 52.037 -0.009 0.000 0.822 79 A CB 0.336 19.328 19.000 -0.013 0.000 1.130 79 A HN 0.848 nan 8.150 nan 0.000 0.496 80 T N 5.318 119.956 114.554 0.141 0.000 2.791 80 T HA 0.571 4.921 4.350 0.001 0.000 0.288 80 T C -2.697 172.064 174.700 0.102 0.000 0.999 80 T CA -0.904 61.269 62.100 0.121 0.000 0.952 80 T CB 1.406 70.356 68.868 0.136 0.000 0.938 80 T HN 0.589 nan 8.240 nan 0.000 0.444 81 P HA 0.409 nan 4.420 nan 0.000 0.278 81 P C -2.890 174.398 177.300 -0.020 0.000 1.258 81 P CA -2.232 60.887 63.100 0.032 0.000 0.811 81 P CB -0.097 31.614 31.700 0.017 0.000 1.063 82 P HA 0.079 nan 4.420 nan 0.000 0.265 82 P C 1.047 178.284 177.300 -0.105 0.000 1.187 82 P CA 1.428 64.474 63.100 -0.091 0.000 0.766 82 P CB -0.194 31.467 31.700 -0.065 0.000 0.820 83 G N 1.557 110.261 108.800 -0.160 0.000 2.339 83 G HA2 -0.187 3.774 3.960 0.001 0.000 0.209 83 G HA3 -0.187 3.774 3.960 0.001 0.000 0.209 83 G C -0.030 174.782 174.900 -0.147 0.000 1.015 83 G CA -0.446 44.569 45.100 -0.141 0.000 0.635 83 G HN 0.459 nan 8.290 nan 0.000 0.499 84 L N 2.133 123.273 121.223 -0.138 0.000 2.467 84 L HA 0.440 4.780 4.340 0.001 0.000 0.270 84 L C 0.608 177.358 176.870 -0.199 0.000 1.205 84 L CA 0.140 54.901 54.840 -0.132 0.000 0.828 84 L CB 0.689 42.694 42.059 -0.090 0.000 1.101 84 L HN 0.153 nan 8.230 nan 0.000 0.479 85 T N 1.923 116.373 114.554 -0.173 0.000 2.743 85 T HA 0.307 4.657 4.350 0.001 0.000 0.293 85 T C -0.007 174.567 174.700 -0.209 0.000 0.945 85 T CA -0.468 61.506 62.100 -0.209 0.000 1.030 85 T CB 1.255 70.026 68.868 -0.162 0.000 0.912 85 T HN 0.201 nan 8.240 nan 0.000 0.483 86 V N 4.575 124.348 119.914 -0.236 0.000 2.461 86 V HA 0.296 4.416 4.120 0.001 0.000 0.275 86 V C 0.602 176.568 176.094 -0.214 0.000 1.047 86 V CA -0.389 61.782 62.300 -0.214 0.000 0.955 86 V CB 1.211 32.919 31.823 -0.192 0.000 0.988 86 V HN 0.938 nan 8.190 nan 0.000 0.471 87 T N 5.103 119.440 114.554 -0.362 0.000 2.758 87 T HA 0.513 4.864 4.350 0.001 0.000 0.285 87 T C -0.282 174.280 174.700 -0.231 0.000 0.981 87 T CA -0.293 61.610 62.100 -0.328 0.000 0.965 87 T CB 1.353 69.952 68.868 -0.447 0.000 0.927 87 T HN 0.339 nan 8.240 nan 0.000 0.448 88 V N 3.923 123.773 119.914 -0.106 0.000 2.483 88 V HA 0.565 4.686 4.120 0.001 0.000 0.295 88 V C 0.216 176.251 176.094 -0.098 0.000 1.035 88 V CA -0.608 61.659 62.300 -0.054 0.000 0.896 88 V CB 1.945 33.773 31.823 0.007 0.000 0.986 88 V HN 0.938 nan 8.190 nan 0.000 0.447 89 T N 3.992 118.515 114.554 -0.052 0.000 2.841 89 T HA 0.698 5.049 4.350 0.001 0.000 0.285 89 T C -0.259 174.448 174.700 0.012 0.000 0.991 89 T CA -0.327 61.744 62.100 -0.047 0.000 0.966 89 T CB 1.559 70.432 68.868 0.009 0.000 0.962 89 T HN 0.890 nan 8.240 nan 0.000 0.438 90 A N 3.014 125.850 122.820 0.027 0.000 2.287 90 A HA 0.713 5.034 4.320 0.001 0.000 0.317 90 A C -0.287 177.550 177.584 0.420 0.000 1.220 90 A CA -0.710 51.411 52.037 0.141 0.000 0.835 90 A CB 0.761 19.669 19.000 -0.154 0.000 1.180 90 A HN 0.822 nan 8.150 nan 0.000 0.500 91 E N 2.737 123.235 120.200 0.498 0.000 2.165 91 E HA 0.439 4.789 4.350 0.001 0.000 0.266 91 E C -1.212 175.514 176.600 0.209 0.000 0.889 91 E CA -0.782 55.832 56.400 0.357 0.000 0.756 91 E CB 1.091 30.892 29.700 0.169 0.000 1.131 91 E HN 0.604 nan 8.360 nan 0.000 0.411 92 L N 5.068 126.152 121.223 -0.232 0.000 2.513 92 L HA 0.113 4.453 4.340 0.001 0.000 0.272 92 L C 0.734 177.383 176.870 -0.368 0.000 1.187 92 L CA 0.649 55.011 54.840 -0.798 0.000 0.895 92 L CB 0.420 41.943 42.059 -0.894 0.000 1.147 92 L HN 0.662 nan 8.230 nan 0.000 0.483 93 R N 1.814 122.112 120.500 -0.336 0.000 2.225 93 R HA 0.311 4.652 4.340 0.001 0.000 0.194 93 R C -0.107 176.080 176.300 -0.189 0.000 0.949 93 R CA 0.805 56.795 56.100 -0.183 0.000 1.088 93 R CB 0.002 30.243 30.300 -0.098 0.000 1.106 93 R HN 0.778 nan 8.270 nan 0.000 0.566 94 S N -1.002 114.552 115.700 -0.243 0.000 2.537 94 S HA 0.540 5.010 4.470 0.001 0.000 0.271 94 S C -0.954 173.511 174.600 -0.225 0.000 1.148 94 S CA -0.745 57.339 58.200 -0.193 0.000 0.868 94 S CB 2.473 65.597 63.200 -0.125 0.000 1.115 94 S HN -0.181 nan 8.310 nan 0.000 0.461 95 V N 1.070 120.875 119.914 -0.182 0.000 2.516 95 V HA 0.718 4.839 4.120 0.001 0.000 0.271 95 V C -0.014 176.011 176.094 -0.115 0.000 0.992 95 V CA 0.083 62.281 62.300 -0.170 0.000 0.857 95 V CB 0.712 32.418 31.823 -0.195 0.000 1.047 95 V HN 1.155 nan 8.190 nan 0.000 0.455 96 E N 2.359 122.505 120.200 -0.091 0.000 2.073 96 E HA 0.696 5.046 4.350 0.001 0.000 0.269 96 E C 0.914 177.482 176.600 -0.053 0.000 0.917 96 E CA 0.343 56.705 56.400 -0.065 0.000 0.757 96 E CB 1.252 30.919 29.700 -0.054 0.000 1.111 96 E HN 1.788 nan 8.360 nan 0.000 0.410 97 G N 1.168 109.940 108.800 -0.046 0.000 2.536 97 G HA2 -0.140 3.820 3.960 0.001 0.000 0.280 97 G HA3 -0.140 3.820 3.960 0.001 0.000 0.280 97 G C 1.429 176.310 174.900 -0.033 0.000 1.152 97 G CA 1.745 46.825 45.100 -0.033 0.000 0.970 97 G HN 1.766 nan 8.290 nan 0.000 0.549 98 R N 0.444 120.929 120.500 -0.026 0.000 2.317 98 R HA 0.726 5.066 4.340 0.001 0.000 0.208 98 R C 1.569 177.851 176.300 -0.029 0.000 0.914 98 R CA 2.287 58.374 56.100 -0.022 0.000 1.060 98 R CB -0.830 29.461 30.300 -0.014 0.000 1.015 98 R HN 1.992 nan 8.270 nan 0.000 0.498 99 R N 0.494 120.970 120.500 -0.040 0.000 2.265 99 R HA 0.773 5.113 4.340 0.001 0.000 0.319 99 R C -0.718 175.539 176.300 -0.072 0.000 1.006 99 R CA -0.477 55.594 56.100 -0.048 0.000 0.880 99 R CB 0.171 30.444 30.300 -0.044 0.000 1.077 99 R HN 0.329 nan 8.270 nan 0.000 0.454 100 L N 1.142 122.325 121.223 -0.067 0.000 2.362 100 L HA 0.637 4.977 4.340 0.001 0.000 0.275 100 L C 0.213 177.012 176.870 -0.118 0.000 0.998 100 L CA -0.667 54.100 54.840 -0.122 0.000 0.820 100 L CB 2.583 44.618 42.059 -0.040 0.000 1.270 100 L HN 0.706 nan 8.230 nan 0.000 0.415 101 S N 1.957 117.519 115.700 -0.229 0.000 2.502 101 S HA 0.723 5.194 4.470 0.001 0.000 0.304 101 S C -1.724 172.728 174.600 -0.247 0.000 1.097 101 S CA -0.418 57.703 58.200 -0.132 0.000 1.045 101 S CB 0.676 63.824 63.200 -0.087 0.000 1.019 101 S HN 0.405 nan 8.310 nan 0.000 0.481 102 W N 2.681 123.965 121.300 -0.026 0.000 2.736 102 W HA 0.604 5.264 4.660 0.001 0.000 0.335 102 W C -0.035 176.505 176.519 0.034 0.000 1.059 102 W CA -0.928 56.426 57.345 0.015 0.000 1.226 102 W CB 1.113 30.606 29.460 0.055 0.000 1.416 102 W HN 0.626 nan 8.180 nan 0.000 0.505 103 R N 2.198 122.864 120.500 0.277 0.000 2.265 103 R HA 0.602 4.943 4.340 0.001 0.000 0.314 103 R C -1.135 175.298 176.300 0.222 0.000 1.053 103 R CA -0.369 55.849 56.100 0.197 0.000 0.931 103 R CB 0.531 30.905 30.300 0.124 0.000 1.024 103 R HN 0.402 nan 8.270 nan 0.000 0.457 104 V N 1.758 121.771 119.914 0.165 0.000 2.604 104 V HA 0.870 4.990 4.120 0.001 0.000 0.305 104 V C -0.790 175.355 176.094 0.085 0.000 1.043 104 V CA -0.524 61.844 62.300 0.114 0.000 0.888 104 V CB 1.772 33.646 31.823 0.084 0.000 0.995 104 V HN 0.917 nan 8.190 nan 0.000 0.429 105 S N 2.250 117.993 115.700 0.072 0.000 2.618 105 S HA 1.014 5.484 4.470 0.001 0.000 0.277 105 S C -0.432 174.208 174.600 0.067 0.000 1.138 105 S CA -0.359 57.887 58.200 0.076 0.000 0.844 105 S CB 1.832 65.085 63.200 0.088 0.000 1.127 105 S HN 2.206 nan 8.310 nan 0.000 0.474 106 A N 1.451 124.322 122.820 0.085 0.000 2.549 106 A HA 0.841 5.161 4.320 0.001 0.000 0.297 106 A C -0.968 176.681 177.584 0.108 0.000 1.061 106 A CA -0.810 51.259 52.037 0.052 0.000 0.690 106 A CB 1.226 20.267 19.000 0.068 0.000 1.287 106 A HN 1.200 nan 8.150 nan 0.000 0.402 107 H N 0.197 119.295 119.070 0.048 0.000 2.865 107 H HA 0.587 5.144 4.556 0.001 0.000 0.372 107 H C -1.435 173.907 175.328 0.023 0.000 1.173 107 H CA -0.322 55.751 56.048 0.042 0.000 1.147 107 H CB 2.015 31.791 29.762 0.024 0.000 1.805 107 H HN 0.548 nan 8.280 nan 0.000 0.553 108 D N 0.024 120.474 120.400 0.085 0.000 2.427 108 D HA 0.189 4.829 4.640 0.001 0.000 0.224 108 D C 1.447 177.792 176.300 0.074 0.000 1.157 108 D CA 0.173 54.174 54.000 0.003 0.000 0.828 108 D CB 0.023 40.827 40.800 0.007 0.000 0.974 108 D HN 1.015 nan 8.370 nan 0.000 0.498 109 G N -0.728 108.247 108.800 0.292 0.000 2.268 109 G HA2 -0.351 3.610 3.960 0.001 0.000 0.240 109 G HA3 -0.351 3.610 3.960 0.001 0.000 0.240 109 G C 0.930 175.890 174.900 0.099 0.000 1.010 109 G CA 0.391 45.625 45.100 0.224 0.000 0.618 109 G HN 0.367 nan 8.290 nan 0.000 0.516 110 V N -0.045 119.917 119.914 0.081 0.000 2.911 110 V HA 0.309 4.430 4.120 0.001 0.000 0.237 110 V C 0.667 176.787 176.094 0.044 0.000 1.156 110 V CA 1.410 63.734 62.300 0.041 0.000 1.180 110 V CB 0.242 32.082 31.823 0.028 0.000 0.932 110 V HN 0.326 nan 8.190 nan 0.000 0.483 111 D N 0.269 120.713 120.400 0.073 0.000 2.433 111 D HA 0.368 5.008 4.640 0.001 0.000 0.236 111 D C -0.546 175.831 176.300 0.129 0.000 1.026 111 D CA -0.524 53.522 54.000 0.076 0.000 0.884 111 D CB 1.456 42.296 40.800 0.067 0.000 1.384 111 D HN 0.092 nan 8.370 nan 0.000 0.477 112 E N 1.107 121.373 120.200 0.109 0.000 2.415 112 E HA 0.077 4.427 4.350 0.001 0.000 0.263 112 E C 0.987 177.672 176.600 0.141 0.000 0.995 112 E CA 0.122 56.606 56.400 0.141 0.000 0.915 112 E CB 1.074 30.831 29.700 0.094 0.000 0.951 112 E HN 0.503 nan 8.360 nan 0.000 0.449 113 I N -1.051 119.623 120.570 0.173 0.000 4.323 113 I HA 0.423 4.593 4.170 0.001 0.000 0.328 113 I C 0.774 177.053 176.117 0.270 0.000 1.310 113 I CA -0.062 61.369 61.300 0.219 0.000 1.186 113 I CB 0.905 39.068 38.000 0.271 0.000 1.130 113 I HN 0.420 nan 8.210 nan 0.000 0.411 114 G N 0.976 109.889 108.800 0.187 0.000 2.313 114 G HA2 0.447 4.407 3.960 0.001 0.000 0.296 114 G HA3 0.447 4.407 3.960 0.001 0.000 0.296 114 G C -1.439 173.523 174.900 0.103 0.000 1.356 114 G CA 0.097 45.286 45.100 0.149 0.000 0.833 114 G HN 0.579 nan 8.290 nan 0.000 0.552 115 S N -1.583 114.168 115.700 0.085 0.000 2.595 115 S HA 1.005 5.476 4.470 0.001 0.000 0.270 115 S C 0.033 174.676 174.600 0.070 0.000 1.145 115 S CA 0.630 58.875 58.200 0.076 0.000 0.825 115 S CB 1.416 64.663 63.200 0.077 0.000 1.107 115 S HN 2.834 nan 8.310 nan 0.000 0.461 116 G N 0.743 109.588 108.800 0.076 0.000 2.564 116 G HA2 0.542 4.502 3.960 0.001 0.000 0.139 116 G HA3 0.542 4.502 3.960 0.001 0.000 0.139 116 G C -0.707 174.253 174.900 0.100 0.000 1.147 116 G CA 0.352 45.499 45.100 0.078 0.000 1.031 116 G HN 2.036 nan 8.290 nan 0.000 0.482 117 T N -2.496 112.125 114.554 0.111 0.000 2.909 117 T HA 0.733 5.083 4.350 0.001 0.000 0.299 117 T C -1.202 173.617 174.700 0.200 0.000 1.073 117 T CA -0.490 61.699 62.100 0.148 0.000 0.999 117 T CB 2.247 71.178 68.868 0.106 0.000 1.098 117 T HN 1.027 nan 8.240 nan 0.000 0.477 118 H N 0.841 119.989 119.070 0.130 0.000 2.679 118 H HA 0.480 5.037 4.556 0.001 0.000 0.360 118 H C -1.255 174.181 175.328 0.180 0.000 1.105 118 H CA -0.682 55.435 56.048 0.115 0.000 1.196 118 H CB 1.885 31.689 29.762 0.070 0.000 1.636 118 H HN 0.773 nan 8.280 nan 0.000 0.531 119 E N 4.247 124.207 120.200 -0.401 0.000 2.238 119 E HA 0.445 4.796 4.350 0.001 0.000 0.267 119 E C -0.621 175.701 176.600 -0.464 0.000 0.887 119 E CA -1.037 55.187 56.400 -0.294 0.000 0.769 119 E CB 2.976 32.613 29.700 -0.104 0.000 1.187 119 E HN 0.509 nan 8.360 nan 0.000 0.416 120 R N 0.477 120.850 120.500 -0.212 0.000 2.795 120 R HA 0.733 5.073 4.340 0.001 0.000 0.275 120 R C -1.248 175.023 176.300 -0.049 0.000 0.981 120 R CA -0.967 55.061 56.100 -0.119 0.000 0.917 120 R CB 2.282 32.571 30.300 -0.018 0.000 1.202 120 R HN 0.533 nan 8.270 nan 0.000 0.469 121 A N 1.854 124.644 122.820 -0.050 0.000 2.343 121 A HA 0.485 4.805 4.320 0.001 0.000 0.308 121 A C -0.472 177.081 177.584 -0.052 0.000 1.092 121 A CA -0.677 51.332 52.037 -0.047 0.000 0.751 121 A CB 1.352 20.320 19.000 -0.053 0.000 1.203 121 A HN 0.394 nan 8.150 nan 0.000 0.452 122 V N 3.918 123.814 119.914 -0.029 0.000 2.572 122 V HA 0.309 4.430 4.120 0.001 0.000 0.291 122 V C 0.387 176.457 176.094 -0.039 0.000 1.039 122 V CA 0.398 62.684 62.300 -0.024 0.000 1.055 122 V CB 0.148 31.971 31.823 0.000 0.000 0.969 122 V HN 0.745 nan 8.190 nan 0.000 0.482 123 I N 0.119 120.655 120.570 -0.057 0.000 2.846 123 I HA 0.780 4.950 4.170 0.001 0.000 0.307 123 I C 0.221 176.339 176.117 0.002 0.000 1.053 123 I CA -1.009 60.263 61.300 -0.048 0.000 1.050 123 I CB 1.721 39.628 38.000 -0.156 0.000 1.239 123 I HN 0.656 nan 8.210 nan 0.000 0.439 124 H N 3.544 122.640 119.070 0.044 0.000 2.864 124 H HA 0.495 5.052 4.556 0.001 0.000 0.281 124 H C 0.535 175.925 175.328 0.103 0.000 1.093 124 H CA -0.402 55.682 56.048 0.061 0.000 1.453 124 H CB 0.875 nan 29.762 nan 0.000 1.462 124 H HN 0.811 nan 8.280 nan 0.000 0.480 125 L N 1.837 123.112 121.223 0.086 0.000 1.989 125 L HA -0.213 4.128 4.340 0.001 0.000 0.211 125 L C 2.540 179.492 176.870 0.137 0.000 1.071 125 L CA 2.065 56.980 54.840 0.124 0.000 0.749 125 L CB -0.255 41.852 42.059 0.081 0.000 0.890 125 L HN 0.762 nan 8.230 nan 0.000 0.431 126 E N -0.201 120.049 120.200 0.083 0.000 2.058 126 E HA -0.280 4.070 4.350 0.001 0.000 0.194 126 E C 2.080 178.714 176.600 0.057 0.000 0.997 126 E CA 1.448 57.882 56.400 0.058 0.000 0.801 126 E CB -0.171 29.551 29.700 0.037 0.000 0.746 126 E HN 0.285 nan 8.360 nan 0.000 0.450 127 K N -0.279 120.164 120.400 0.072 0.000 2.026 127 K HA -0.174 4.146 4.320 0.001 0.000 0.208 127 K C 2.023 178.673 176.600 0.083 0.000 1.048 127 K CA 1.317 57.644 56.287 0.067 0.000 0.929 127 K CB -0.275 32.268 32.500 0.072 0.000 0.713 127 K HN 0.123 nan 8.250 nan 0.000 0.439 128 F N 2.216 122.169 119.950 0.006 0.000 2.134 128 F HA -0.201 4.326 4.527 0.000 0.000 0.299 128 F C 1.803 177.605 175.800 0.004 0.000 1.097 128 F CA 1.569 59.572 58.000 0.006 0.000 1.264 128 F CB -0.331 38.673 39.000 0.008 0.000 1.001 128 F HN 0.132 nan 8.300 nan 0.000 0.479 129 N N 0.750 119.405 118.700 -0.076 0.000 2.166 129 N HA -0.139 4.602 4.740 0.001 0.000 0.186 129 N C 2.016 177.424 175.510 -0.170 0.000 1.019 129 N CA 1.329 54.292 53.050 -0.146 0.000 0.856 129 N CB -0.689 37.803 38.487 0.009 0.000 0.993 129 N HN 0.443 nan 8.380 nan 0.000 0.426 130 A N 1.306 124.060 122.820 -0.110 0.000 1.877 130 A HA -0.141 4.179 4.320 0.001 0.000 0.216 130 A C 2.203 179.708 177.584 -0.131 0.000 1.186 130 A CA 1.372 53.355 52.037 -0.090 0.000 0.620 130 A CB -0.484 18.488 19.000 -0.047 0.000 0.822 130 A HN 0.218 nan 8.150 nan 0.000 0.443 131 K N -0.461 119.834 120.400 -0.175 0.000 2.074 131 K HA -0.129 4.192 4.320 0.001 0.000 0.209 131 K C 1.819 178.265 176.600 -0.256 0.000 1.048 131 K CA 1.677 57.846 56.287 -0.195 0.000 0.926 131 K CB -0.250 32.130 32.500 -0.201 0.000 0.713 131 K HN 0.288 nan 8.250 nan 0.000 0.444 132 V N 0.655 120.330 119.914 -0.399 0.000 2.379 132 V HA -0.192 3.928 4.120 0.001 0.000 0.245 132 V C 2.104 178.094 176.094 -0.174 0.000 1.044 132 V CA 1.603 63.705 62.300 -0.329 0.000 1.036 132 V CB -0.441 31.125 31.823 -0.428 0.000 0.664 132 V HN 0.301 nan 8.190 nan 0.000 0.453 133 R N 0.699 121.111 120.500 -0.147 0.000 2.139 133 R HA -0.250 4.091 4.340 0.001 0.000 0.243 133 R C 2.322 178.580 176.300 -0.071 0.000 1.145 133 R CA 1.920 57.968 56.100 -0.088 0.000 0.976 133 R CB -0.358 29.899 30.300 -0.071 0.000 0.866 133 R HN 0.803 nan 8.270 nan 0.000 0.449 134 Q N 1.242 120.995 119.800 -0.080 0.000 2.424 134 Q HA -0.066 4.274 4.340 0.001 0.000 0.204 134 Q C 0.979 176.948 176.000 -0.051 0.000 0.933 134 Q CA 0.971 56.740 55.803 -0.058 0.000 0.929 134 Q CB 0.236 28.941 28.738 -0.055 0.000 1.037 134 Q HN 0.332 nan 8.270 nan 0.000 0.511 135 K N -0.010 120.353 120.400 -0.061 0.000 2.399 135 K HA 0.225 4.545 4.320 0.001 0.000 0.204 135 K C -0.513 176.064 176.600 -0.039 0.000 1.023 135 K CA -0.243 56.017 56.287 -0.045 0.000 1.127 135 K CB 0.664 33.137 32.500 -0.045 0.000 0.856 135 K HN -0.149 nan 8.250 nan 0.000 0.514 136 T N 4.435 118.963 114.554 -0.043 0.000 2.794 136 T HA 0.216 4.566 4.350 0.001 0.000 0.296 136 T C -1.786 172.899 174.700 -0.023 0.000 0.949 136 T CA -1.082 60.998 62.100 -0.033 0.000 1.101 136 T CB 0.993 69.839 68.868 -0.036 0.000 0.905 136 T HN 0.284 nan 8.240 nan 0.000 0.516 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.009 0.000 0.726