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 1u5w_1_A DATA FIRST_RESID 4 DATA SEQUENCE MHQVVCATTN PAKIQAILQA FHEIFGEGSC HIASVAVESG VPEQPFGSEE DATA SEQUENCE TRAGARNRVA NARRLLPEAD FWVAIEAGID GDSTFSWVVI ENASQRGEAR DATA SEQUENCE SATLPLPAVI LEKVREGEAL GPVMSRYXXX XXXXXXEGAI GVFTAGKLTR DATA SEQUENCE ASVYHQAVIL ALSPFHNAVY S 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.201 176.300 -0.164 0.000 1.140 4 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 4 M CB 0.000 32.612 32.600 0.020 0.000 1.302 5 H N 0.556 119.616 119.070 -0.017 0.000 2.473 5 H HA 0.381 4.937 4.556 -0.000 0.000 0.327 5 H C -0.794 174.504 175.328 -0.050 0.000 1.105 5 H CA -0.297 55.724 56.048 -0.046 0.000 1.280 5 H CB 1.214 30.951 29.762 -0.042 0.000 1.450 5 H HN 0.392 nan 8.280 nan 0.000 0.492 6 Q N 2.744 122.557 119.800 0.022 0.000 2.349 6 Q HA 0.320 4.660 4.340 -0.000 0.000 0.254 6 Q C -1.178 174.730 176.000 -0.153 0.000 0.980 6 Q CA -0.599 55.183 55.803 -0.034 0.000 0.924 6 Q CB 0.572 29.279 28.738 -0.052 0.000 1.209 6 Q HN 0.442 nan 8.270 nan 0.000 0.445 7 V N 4.819 124.597 119.914 -0.227 0.000 2.370 7 V HA 0.322 4.442 4.120 -0.000 0.000 0.283 7 V C -0.252 175.637 176.094 -0.342 0.000 1.023 7 V CA -0.690 61.370 62.300 -0.400 0.000 0.857 7 V CB 1.657 33.034 31.823 -0.743 0.000 0.985 7 V HN 0.489 nan 8.190 nan 0.000 0.443 8 V N 4.614 124.345 119.914 -0.305 0.000 2.370 8 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 8 V C 0.284 176.321 176.094 -0.094 0.000 1.023 8 V CA -0.617 61.593 62.300 -0.149 0.000 0.857 8 V CB 1.471 33.282 31.823 -0.020 0.000 0.985 8 V HN 1.089 nan 8.190 nan 0.000 0.443 9 C N 3.438 122.683 119.300 -0.091 0.000 2.281 9 C HA 0.765 5.225 4.460 -0.000 0.000 0.336 9 C C 1.125 176.114 174.990 -0.002 0.000 1.217 9 C CA -0.949 58.039 59.018 -0.050 0.000 1.730 9 C CB -0.312 27.378 27.740 -0.083 0.000 2.338 9 C HN 0.987 nan 8.230 nan 0.000 0.521 10 A N 3.858 126.697 122.820 0.033 0.000 3.004 10 A HA 0.499 4.819 4.320 -0.000 0.000 0.252 10 A C 0.649 178.239 177.584 0.011 0.000 1.802 10 A CA 0.630 52.688 52.037 0.036 0.000 1.424 10 A CB -0.812 18.224 19.000 0.060 0.000 1.005 10 A HN 1.295 nan 8.150 nan 0.000 0.631 11 T N -1.427 113.124 114.554 -0.006 0.000 3.003 11 T HA 0.358 4.708 4.350 -0.000 0.000 0.354 11 T C 0.242 174.930 174.700 -0.019 0.000 1.651 11 T CA 0.315 62.405 62.100 -0.017 0.000 1.103 11 T CB 0.963 69.809 68.868 -0.037 0.000 1.450 11 T HN 0.661 nan 8.240 nan 0.000 0.484 12 T N 0.632 115.178 114.554 -0.014 0.000 3.174 12 T HA 0.329 4.679 4.350 -0.000 0.000 0.269 12 T C 0.277 174.972 174.700 -0.008 0.000 1.017 12 T CA -0.404 61.688 62.100 -0.012 0.000 0.899 12 T CB -0.550 68.315 68.868 -0.005 0.000 1.077 12 T HN 0.509 nan 8.240 nan 0.000 0.552 13 N N 3.005 121.699 118.700 -0.010 0.000 2.422 13 N HA 0.304 5.044 4.740 -0.000 0.000 0.264 13 N C -1.077 174.438 175.510 0.008 0.000 1.063 13 N CA -2.147 50.906 53.050 0.004 0.000 0.959 13 N CB 1.559 40.050 38.487 0.007 0.000 1.087 13 N HN -0.079 nan 8.380 nan 0.000 0.483 14 P HA -0.201 nan 4.420 nan 0.000 0.216 14 P C 0.754 178.080 177.300 0.043 0.000 1.150 14 P CA 1.186 64.297 63.100 0.019 0.000 0.837 14 P CB 0.104 31.814 31.700 0.018 0.000 0.786 15 A N 1.019 123.885 122.820 0.077 0.000 1.865 15 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 15 A C 2.313 180.002 177.584 0.176 0.000 1.191 15 A CA 2.101 54.222 52.037 0.140 0.000 0.623 15 A CB -1.168 17.956 19.000 0.207 0.000 0.826 15 A HN 0.155 nan 8.150 nan 0.000 0.444 16 K N -0.459 120.001 120.400 0.101 0.000 2.026 16 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 16 K C 1.866 178.463 176.600 -0.005 0.000 1.048 16 K CA 1.518 57.783 56.287 -0.036 0.000 0.929 16 K CB -0.435 31.943 32.500 -0.203 0.000 0.713 16 K HN 0.530 nan 8.250 nan 0.000 0.439 17 I N 1.605 122.168 120.570 -0.011 0.000 2.151 17 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 17 I C 2.945 179.055 176.117 -0.012 0.000 1.080 17 I CA 1.473 62.755 61.300 -0.030 0.000 1.339 17 I CB -0.409 37.568 38.000 -0.038 0.000 1.039 17 I HN 0.332 nan 8.210 nan 0.000 0.409 18 Q N 1.273 121.086 119.800 0.021 0.000 2.061 18 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 18 Q C 2.309 178.350 176.000 0.069 0.000 0.984 18 Q CA 2.204 58.027 55.803 0.033 0.000 0.846 18 Q CB -0.135 28.630 28.738 0.044 0.000 0.902 18 Q HN 0.545 nan 8.270 nan 0.000 0.421 19 A N 0.884 123.778 122.820 0.123 0.000 1.902 19 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 19 A C 2.035 179.721 177.584 0.169 0.000 1.181 19 A CA 1.381 53.538 52.037 0.200 0.000 0.623 19 A CB -0.657 18.510 19.000 0.278 0.000 0.818 19 A HN 0.493 nan 8.150 nan 0.000 0.443 20 I N -0.839 119.794 120.570 0.105 0.000 2.179 20 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 20 I C 2.455 178.657 176.117 0.142 0.000 1.088 20 I CA 1.294 62.674 61.300 0.133 0.000 1.357 20 I CB -0.360 37.665 38.000 0.041 0.000 1.051 20 I HN 0.388 nan 8.210 nan 0.000 0.409 21 L N 0.776 121.990 121.223 -0.015 0.000 1.994 21 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 21 L C 2.593 179.386 176.870 -0.128 0.000 1.071 21 L CA 1.951 56.690 54.840 -0.168 0.000 0.745 21 L CB -0.918 41.011 42.059 -0.216 0.000 0.892 21 L HN 0.277 nan 8.230 nan 0.000 0.431 22 Q N -0.815 119.003 119.800 0.029 0.000 2.030 22 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 22 Q C 2.116 178.236 176.000 0.200 0.000 0.986 22 Q CA 2.218 58.105 55.803 0.139 0.000 0.843 22 Q CB -0.292 28.543 28.738 0.161 0.000 0.904 22 Q HN 0.649 nan 8.270 nan 0.000 0.420 23 A N -0.193 122.739 122.820 0.186 0.000 1.933 23 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 23 A C 1.778 179.284 177.584 -0.130 0.000 1.175 23 A CA 1.295 53.299 52.037 -0.056 0.000 0.628 23 A CB -0.880 18.001 19.000 -0.197 0.000 0.814 23 A HN 0.517 nan 8.150 nan 0.000 0.444 24 F N -0.850 119.029 119.950 -0.118 0.000 2.259 24 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 24 F C 2.352 178.193 175.800 0.068 0.000 1.088 24 F CA 1.738 59.687 58.000 -0.085 0.000 1.358 24 F CB -0.308 38.609 39.000 -0.138 0.000 1.040 24 F HN 0.383 nan 8.300 nan 0.000 0.505 25 H N -1.397 117.774 119.070 0.167 0.000 2.395 25 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 25 H C 1.957 177.301 175.328 0.027 0.000 1.070 25 H CA 0.926 57.043 56.048 0.115 0.000 1.356 25 H CB 0.123 29.943 29.762 0.096 0.000 1.401 25 H HN 0.216 nan 8.280 nan 0.000 0.524 26 E N 0.491 120.754 120.200 0.104 0.000 2.150 26 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 26 E C 1.822 178.327 176.600 -0.158 0.000 0.985 26 E CA 0.758 57.152 56.400 -0.009 0.000 0.814 26 E CB 0.207 29.910 29.700 0.005 0.000 0.752 26 E HN 0.456 nan 8.360 nan 0.000 0.466 27 I N -1.077 119.290 120.570 -0.338 0.000 2.494 27 I HA -0.095 4.075 4.170 -0.000 0.000 0.250 27 I C 0.951 176.687 176.117 -0.635 0.000 1.112 27 I CA 0.591 61.484 61.300 -0.679 0.000 1.438 27 I CB 0.179 37.477 38.000 -1.170 0.000 1.111 27 I HN 0.082 nan 8.210 nan 0.000 0.431 28 F N 0.814 120.697 119.950 -0.110 0.000 2.727 28 F HA 0.402 4.929 4.527 -0.000 0.000 0.302 28 F C 1.031 176.861 175.800 0.051 0.000 1.097 28 F CA 0.129 58.117 58.000 -0.020 0.000 1.330 28 F CB 0.431 39.405 39.000 -0.043 0.000 1.084 28 F HN 0.058 nan 8.300 nan 0.000 0.578 29 G N 1.014 109.904 108.800 0.151 0.000 2.674 29 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 29 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 29 G C -1.054 173.852 174.900 0.010 0.000 1.195 29 G CA -1.342 43.809 45.100 0.085 0.000 0.776 29 G HN -0.003 nan 8.290 nan 0.000 0.654 30 E N 0.245 120.393 120.200 -0.087 0.000 2.452 30 E HA 0.456 4.806 4.350 -0.000 0.000 0.261 30 E C 1.575 177.957 176.600 -0.364 0.000 0.987 30 E CA 1.772 58.000 56.400 -0.287 0.000 0.926 30 E CB 0.347 29.956 29.700 -0.152 0.000 0.934 30 E HN 2.280 nan 8.360 nan 0.000 0.452 31 G N 3.110 111.449 108.800 -0.768 0.000 2.187 31 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 31 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 31 G C 0.716 175.589 174.900 -0.046 0.000 1.000 31 G CA 1.074 45.983 45.100 -0.317 0.000 0.718 31 G HN 0.749 nan 8.290 nan 0.000 0.519 32 S N -2.161 113.557 115.700 0.030 0.000 2.577 32 S HA 0.493 4.963 4.470 -0.000 0.000 0.219 32 S C 0.632 175.416 174.600 0.306 0.000 0.962 32 S CA 0.341 58.652 58.200 0.186 0.000 0.921 32 S CB 0.210 63.557 63.200 0.245 0.000 0.789 32 S HN 0.771 nan 8.310 nan 0.000 0.497 33 C N 1.595 121.124 119.300 0.381 0.000 2.609 33 C HA 0.658 5.118 4.460 -0.000 0.000 0.313 33 C C -0.668 174.446 174.990 0.208 0.000 1.175 33 C CA -0.888 58.290 59.018 0.267 0.000 1.434 33 C CB 0.999 28.834 27.740 0.160 0.000 2.005 33 C HN 0.722 nan 8.230 nan 0.000 0.471 34 H N 3.643 122.718 119.070 0.008 0.000 2.511 34 H HA 0.730 5.286 4.556 -0.000 0.000 0.328 34 H C -0.307 174.958 175.328 -0.105 0.000 1.044 34 H CA -0.562 55.469 56.048 -0.027 0.000 1.212 34 H CB 0.705 30.453 29.762 -0.022 0.000 1.428 34 H HN 0.673 nan 8.280 nan 0.000 0.483 35 I N 2.424 122.637 120.570 -0.595 0.000 2.525 35 I HA 0.864 5.034 4.170 -0.000 0.000 0.301 35 I C -1.043 174.749 176.117 -0.543 0.000 0.992 35 I CA -0.908 60.094 61.300 -0.498 0.000 1.162 35 I CB 0.847 38.636 38.000 -0.351 0.000 1.332 35 I HN 0.713 nan 8.210 nan 0.000 0.458 36 A N 3.862 126.484 122.820 -0.331 0.000 2.539 36 A HA 0.790 5.110 4.320 -0.000 0.000 0.296 36 A C -0.775 176.740 177.584 -0.116 0.000 1.073 36 A CA -0.538 51.380 52.037 -0.198 0.000 0.700 36 A CB 1.452 20.381 19.000 -0.119 0.000 1.296 36 A HN 0.755 nan 8.150 nan 0.000 0.405 37 S N -0.539 115.121 115.700 -0.067 0.000 2.537 37 S HA 0.726 5.196 4.470 -0.000 0.000 0.301 37 S C -0.929 173.668 174.600 -0.005 0.000 1.092 37 S CA -0.570 57.608 58.200 -0.036 0.000 1.048 37 S CB 1.671 64.851 63.200 -0.034 0.000 1.053 37 S HN 1.452 nan 8.310 nan 0.000 0.501 38 V N 1.803 121.724 119.914 0.011 0.000 2.686 38 V HA 0.787 4.907 4.120 -0.000 0.000 0.306 38 V C -0.897 175.209 176.094 0.020 0.000 1.065 38 V CA -0.709 61.606 62.300 0.025 0.000 0.894 38 V CB 1.569 33.423 31.823 0.051 0.000 1.004 38 V HN 1.027 nan 8.190 nan 0.000 0.424 39 A N 6.689 129.518 122.820 0.014 0.000 2.260 39 A HA 0.778 5.098 4.320 -0.000 0.000 0.312 39 A C -0.285 177.306 177.584 0.010 0.000 1.321 39 A CA 0.096 52.139 52.037 0.010 0.000 0.928 39 A CB 0.640 19.644 19.000 0.007 0.000 1.158 39 A HN 1.799 nan 8.150 nan 0.000 0.542 40 V N -0.160 119.761 119.914 0.011 0.000 3.155 40 V HA 0.709 4.829 4.120 -0.000 0.000 0.313 40 V C -0.390 175.707 176.094 0.005 0.000 1.162 40 V CA -1.145 61.159 62.300 0.007 0.000 1.048 40 V CB 1.575 33.402 31.823 0.006 0.000 1.092 40 V HN 0.683 nan 8.190 nan 0.000 0.447 41 E N 1.211 121.412 120.200 0.001 0.000 2.343 41 E HA 0.331 4.681 4.350 -0.000 0.000 0.269 41 E C 0.863 177.465 176.600 0.003 0.000 1.047 41 E CA 0.538 56.939 56.400 0.001 0.000 0.874 41 E CB 1.662 31.361 29.700 -0.002 0.000 1.033 41 E HN 0.962 nan 8.360 nan 0.000 0.409 42 S N 0.644 116.348 115.700 0.006 0.000 2.502 42 S HA 0.129 4.599 4.470 -0.000 0.000 0.215 42 S C 1.441 176.044 174.600 0.006 0.000 1.009 42 S CA 0.391 58.597 58.200 0.009 0.000 0.908 42 S CB 0.114 63.324 63.200 0.016 0.000 0.801 42 S HN 0.739 nan 8.310 nan 0.000 0.505 43 G N 0.548 109.350 108.800 0.004 0.000 2.180 43 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.263 43 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.263 43 G C 0.051 174.955 174.900 0.007 0.000 0.989 43 G CA 0.568 45.669 45.100 0.002 0.000 0.692 43 G HN 0.815 nan 8.290 nan 0.000 0.526 44 V N 1.154 121.075 119.914 0.013 0.000 3.040 44 V HA 0.708 4.828 4.120 -0.000 0.000 0.312 44 V C -1.762 174.347 176.094 0.024 0.000 1.115 44 V CA -1.542 60.770 62.300 0.021 0.000 0.998 44 V CB 2.362 34.200 31.823 0.025 0.000 1.042 44 V HN 0.141 nan 8.190 nan 0.000 0.433 45 P HA 0.096 nan 4.420 nan 0.000 0.269 45 P C 0.614 177.928 177.300 0.024 0.000 1.215 45 P CA -0.009 63.108 63.100 0.029 0.000 0.780 45 P CB 0.509 32.232 31.700 0.039 0.000 0.898 46 E N 1.386 121.595 120.200 0.015 0.000 2.187 46 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 46 E C 0.451 177.055 176.600 0.007 0.000 1.004 46 E CA 1.377 57.783 56.400 0.010 0.000 0.813 46 E CB -0.270 29.433 29.700 0.005 0.000 0.736 46 E HN 0.397 nan 8.360 nan 0.000 0.468 47 Q N 1.750 121.553 119.800 0.005 0.000 2.607 47 Q HA 0.238 4.578 4.340 -0.000 0.000 0.247 47 Q C -2.573 173.441 176.000 0.023 0.000 1.033 47 Q CA -2.897 52.902 55.803 -0.007 0.000 0.769 47 Q CB 1.442 30.157 28.738 -0.038 0.000 1.169 47 Q HN -0.061 nan 8.270 nan 0.000 0.508 48 P HA 0.049 nan 4.420 nan 0.000 0.268 48 P C -0.993 176.421 177.300 0.191 0.000 1.205 48 P CA 0.087 63.251 63.100 0.107 0.000 0.771 48 P CB 0.486 32.242 31.700 0.093 0.000 0.858 49 F N 2.092 122.066 119.950 0.041 0.000 2.444 49 F HA 0.524 5.051 4.527 -0.000 0.000 0.342 49 F C 0.484 176.351 175.800 0.112 0.000 1.121 49 F CA 0.031 58.068 58.000 0.061 0.000 0.997 49 F CB 1.653 40.680 39.000 0.046 0.000 1.130 49 F HN 0.741 nan 8.300 nan 0.000 0.454 50 G N 3.019 112.006 108.800 0.311 0.000 2.692 50 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 50 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 50 G C 0.203 175.320 174.900 0.362 0.000 1.243 50 G CA -0.220 44.971 45.100 0.152 0.000 0.782 50 G HN 0.933 nan 8.290 nan 0.000 0.625 51 S N 0.186 116.099 115.700 0.355 0.000 2.353 51 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 51 S C 2.162 176.945 174.600 0.305 0.000 1.035 51 S CA 2.488 60.959 58.200 0.453 0.000 1.025 51 S CB -0.250 63.104 63.200 0.256 0.000 0.902 51 S HN 0.738 nan 8.310 nan 0.000 0.440 52 E N 1.064 121.334 120.200 0.115 0.000 2.038 52 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 52 E C 2.072 178.653 176.600 -0.031 0.000 1.000 52 E CA 1.621 58.008 56.400 -0.022 0.000 0.803 52 E CB -0.367 29.316 29.700 -0.029 0.000 0.750 52 E HN 0.763 nan 8.360 nan 0.000 0.448 53 E N -0.131 120.092 120.200 0.038 0.000 2.077 53 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 53 E C 1.995 178.631 176.600 0.061 0.000 0.989 53 E CA 1.884 58.309 56.400 0.043 0.000 0.800 53 E CB -0.097 29.648 29.700 0.074 0.000 0.746 53 E HN 0.411 nan 8.360 nan 0.000 0.452 54 T N -0.756 113.885 114.554 0.144 0.000 2.746 54 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 54 T C 2.073 176.842 174.700 0.115 0.000 1.039 54 T CA 1.242 63.453 62.100 0.186 0.000 1.142 54 T CB -0.388 68.689 68.868 0.348 0.000 0.866 54 T HN 0.117 nan 8.240 nan 0.000 0.444 55 R N 1.472 121.918 120.500 -0.090 0.000 2.096 55 R HA 0.053 4.393 4.340 -0.000 0.000 0.235 55 R C 2.629 178.781 176.300 -0.248 0.000 1.127 55 R CA 1.432 57.240 56.100 -0.487 0.000 0.968 55 R CB -0.906 28.530 30.300 -1.440 0.000 0.861 55 R HN 0.524 nan 8.270 nan 0.000 0.440 56 A N 0.462 123.183 122.820 -0.165 0.000 1.933 56 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 56 A C 2.369 179.926 177.584 -0.044 0.000 1.175 56 A CA 1.671 53.649 52.037 -0.099 0.000 0.628 56 A CB -1.094 17.866 19.000 -0.066 0.000 0.814 56 A HN 0.569 nan 8.150 nan 0.000 0.444 57 G N -0.485 108.309 108.800 -0.011 0.000 2.418 57 G HA2 0.006 3.966 3.960 -0.000 0.000 0.217 57 G HA3 0.006 3.966 3.960 -0.000 0.000 0.217 57 G C 1.766 176.679 174.900 0.021 0.000 1.158 57 G CA 1.441 46.549 45.100 0.013 0.000 0.771 57 G HN 0.793 nan 8.290 nan 0.000 0.545 58 A N 0.949 123.792 122.820 0.038 0.000 1.908 58 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 58 A C 2.453 180.065 177.584 0.046 0.000 1.181 58 A CA 1.808 53.884 52.037 0.066 0.000 0.627 58 A CB -0.422 18.654 19.000 0.126 0.000 0.818 58 A HN 0.380 nan 8.150 nan 0.000 0.445 59 R N -0.455 120.049 120.500 0.008 0.000 2.081 59 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 59 R C 1.865 178.166 176.300 0.001 0.000 1.131 59 R CA 1.394 57.496 56.100 0.003 0.000 0.960 59 R CB -0.366 29.912 30.300 -0.037 0.000 0.856 59 R HN 0.516 nan 8.270 nan 0.000 0.436 60 N N 0.731 119.427 118.700 -0.007 0.000 2.166 60 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 60 N C 1.678 177.185 175.510 -0.005 0.000 1.019 60 N CA 1.151 54.195 53.050 -0.011 0.000 0.856 60 N CB -0.175 38.306 38.487 -0.010 0.000 0.993 60 N HN 0.233 nan 8.380 nan 0.000 0.426 61 R N 0.361 120.868 120.500 0.012 0.000 2.081 61 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 61 R C 2.080 178.396 176.300 0.027 0.000 1.131 61 R CA 0.819 56.931 56.100 0.020 0.000 0.960 61 R CB -0.410 29.910 30.300 0.034 0.000 0.856 61 R HN 0.054 nan 8.270 nan 0.000 0.436 62 V N 0.981 120.922 119.914 0.044 0.000 2.358 62 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 62 V C 2.443 178.513 176.094 -0.041 0.000 1.047 62 V CA 1.915 64.256 62.300 0.067 0.000 1.035 62 V CB -0.623 31.272 31.823 0.121 0.000 0.658 62 V HN 0.389 nan 8.190 nan 0.000 0.452 63 A N 0.243 123.027 122.820 -0.059 0.000 1.898 63 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 63 A C 2.048 179.542 177.584 -0.149 0.000 1.181 63 A CA 2.214 54.177 52.037 -0.123 0.000 0.620 63 A CB -0.791 18.162 19.000 -0.080 0.000 0.819 63 A HN 0.680 nan 8.150 nan 0.000 0.442 64 N N -0.054 118.592 118.700 -0.089 0.000 2.142 64 N HA -0.044 4.696 4.740 -0.000 0.000 0.186 64 N C 1.963 177.420 175.510 -0.087 0.000 1.023 64 N CA 0.989 53.993 53.050 -0.075 0.000 0.852 64 N CB -0.228 38.238 38.487 -0.036 0.000 0.998 64 N HN 0.487 nan 8.380 nan 0.000 0.424 65 A N 1.432 124.213 122.820 -0.065 0.000 1.898 65 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 65 A C 2.090 179.565 177.584 -0.182 0.000 1.181 65 A CA 1.100 53.131 52.037 -0.010 0.000 0.620 65 A CB -0.485 18.590 19.000 0.125 0.000 0.819 65 A HN 0.200 nan 8.150 nan 0.000 0.442 66 R N 0.297 120.449 120.500 -0.579 0.000 2.096 66 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 66 R C 2.433 178.331 176.300 -0.670 0.000 1.127 66 R CA 1.736 57.023 56.100 -1.355 0.000 0.968 66 R CB -0.258 29.204 30.300 -1.396 0.000 0.861 66 R HN 0.708 nan 8.270 nan 0.000 0.440 67 R N -0.027 120.254 120.500 -0.365 0.000 2.090 67 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 67 R C 2.200 178.435 176.300 -0.109 0.000 1.110 67 R CA 1.112 57.089 56.100 -0.206 0.000 0.973 67 R CB -0.589 29.624 30.300 -0.146 0.000 0.869 67 R HN 0.242 nan 8.270 nan 0.000 0.440 68 L N 0.527 121.704 121.223 -0.078 0.000 2.109 68 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 68 L C 0.529 177.421 176.870 0.035 0.000 1.086 68 L CA 0.742 55.574 54.840 -0.013 0.000 0.760 68 L CB -0.019 42.041 42.059 0.002 0.000 0.910 68 L HN 0.120 nan 8.230 nan 0.000 0.437 69 L N 0.448 121.726 121.223 0.092 0.000 2.679 69 L HA 0.240 4.580 4.340 -0.000 0.000 0.238 69 L C -1.471 175.600 176.870 0.335 0.000 1.330 69 L CA -0.893 54.065 54.840 0.198 0.000 0.935 69 L CB 0.490 42.698 42.059 0.247 0.000 1.243 69 L HN -0.171 nan 8.230 nan 0.000 0.484 70 P HA -0.151 nan 4.420 nan 0.000 0.223 70 P C 0.713 178.208 177.300 0.325 0.000 1.144 70 P CA 1.086 64.323 63.100 0.228 0.000 0.783 70 P CB 0.639 32.379 31.700 0.066 0.000 0.771 71 E N 0.443 120.775 120.200 0.221 0.000 2.152 71 E HA 0.082 4.432 4.350 -0.000 0.000 0.192 71 E C 1.377 178.021 176.600 0.074 0.000 0.983 71 E CA 0.360 56.837 56.400 0.128 0.000 0.818 71 E CB -0.882 28.861 29.700 0.071 0.000 0.758 71 E HN 0.254 nan 8.360 nan 0.000 0.467 72 A N 1.098 123.958 122.820 0.067 0.000 2.504 72 A HA -0.077 4.243 4.320 -0.000 0.000 0.242 72 A C 0.741 178.016 177.584 -0.515 0.000 1.100 72 A CA 0.584 52.483 52.037 -0.230 0.000 0.786 72 A CB 0.104 18.874 19.000 -0.383 0.000 1.050 72 A HN 0.079 nan 8.150 nan 0.000 0.512 73 D N -1.329 118.712 120.400 -0.598 0.000 2.323 73 D HA 0.207 4.847 4.640 -0.000 0.000 0.218 73 D C -0.480 175.121 176.300 -1.165 0.000 0.973 73 D CA 1.110 54.691 54.000 -0.698 0.000 0.890 73 D CB 0.187 40.754 40.800 -0.389 0.000 1.011 73 D HN 0.421 nan 8.370 nan 0.000 0.499 74 F N -0.394 119.005 119.950 -0.919 0.000 2.576 74 F HA 0.382 4.909 4.527 -0.000 0.000 0.313 74 F C -0.585 174.656 175.800 -0.932 0.000 1.078 74 F CA -1.081 56.449 58.000 -0.783 0.000 0.921 74 F CB 2.071 40.790 39.000 -0.468 0.000 1.232 74 F HN -0.214 nan 8.300 nan 0.000 0.459 75 W N 3.373 124.750 121.300 0.128 0.000 2.683 75 W HA 0.683 5.343 4.660 -0.000 0.000 0.329 75 W C -1.374 175.197 176.519 0.085 0.000 1.037 75 W CA -0.989 56.392 57.345 0.061 0.000 1.232 75 W CB 1.744 31.230 29.460 0.044 0.000 1.390 75 W HN 0.297 nan 8.180 nan 0.000 0.465 76 V N 2.719 122.751 119.914 0.197 0.000 2.841 76 V HA 0.907 5.027 4.120 -0.000 0.000 0.310 76 V C -1.240 174.923 176.094 0.115 0.000 1.090 76 V CA -0.571 61.828 62.300 0.164 0.000 0.930 76 V CB 1.734 33.645 31.823 0.147 0.000 1.014 76 V HN 0.613 nan 8.190 nan 0.000 0.425 77 A N 6.304 129.194 122.820 0.117 0.000 2.498 77 A HA 0.943 5.263 4.320 -0.000 0.000 0.298 77 A C -1.256 176.369 177.584 0.068 0.000 1.075 77 A CA -0.672 51.411 52.037 0.076 0.000 0.714 77 A CB 1.812 20.863 19.000 0.083 0.000 1.299 77 A HN 0.916 nan 8.150 nan 0.000 0.407 78 I N 1.283 121.860 120.570 0.010 0.000 2.503 78 I HA 0.297 4.467 4.170 -0.000 0.000 0.282 78 I C -0.749 175.360 176.117 -0.014 0.000 1.059 78 I CA -0.241 61.045 61.300 -0.024 0.000 1.081 78 I CB 1.869 39.740 38.000 -0.215 0.000 1.210 78 I HN 0.759 nan 8.210 nan 0.000 0.450 79 E N 5.078 125.333 120.200 0.092 0.000 2.156 79 E HA 0.675 5.025 4.350 -0.000 0.000 0.279 79 E C -0.566 176.105 176.600 0.119 0.000 0.965 79 E CA -0.383 56.075 56.400 0.098 0.000 0.789 79 E CB 1.565 31.343 29.700 0.131 0.000 1.098 79 E HN 0.642 nan 8.360 nan 0.000 0.397 80 A N 3.122 125.975 122.820 0.055 0.000 2.316 80 A HA 0.817 5.137 4.320 -0.000 0.000 0.284 80 A C 0.240 177.780 177.584 -0.074 0.000 1.115 80 A CA 0.270 52.313 52.037 0.010 0.000 0.812 80 A CB 1.029 20.048 19.000 0.032 0.000 1.064 80 A HN 0.677 nan 8.150 nan 0.000 0.489 81 G N -0.027 108.595 108.800 -0.298 0.000 2.649 81 G HA2 0.590 4.550 3.960 -0.000 0.000 0.290 81 G HA3 0.590 4.550 3.960 -0.000 0.000 0.290 81 G C -0.944 173.587 174.900 -0.615 0.000 1.426 81 G CA -0.221 44.676 45.100 -0.338 0.000 0.794 81 G HN 1.278 nan 8.290 nan 0.000 0.483 82 I N -1.506 118.911 120.570 -0.254 0.000 2.846 82 I HA 0.759 4.929 4.170 -0.000 0.000 0.307 82 I C -1.344 174.954 176.117 0.302 0.000 1.053 82 I CA -1.019 60.220 61.300 -0.101 0.000 1.050 82 I CB 1.898 39.867 38.000 -0.052 0.000 1.239 82 I HN 0.397 nan 8.210 nan 0.000 0.439 83 D N 2.352 123.010 120.400 0.430 0.000 2.588 83 D HA 0.571 5.211 4.640 -0.000 0.000 0.268 83 D C 1.204 177.782 176.300 0.464 0.000 1.176 83 D CA 0.100 54.415 54.000 0.524 0.000 1.080 83 D CB 1.699 42.787 40.800 0.480 0.000 1.186 83 D HN 0.786 nan 8.370 nan 0.000 0.619 84 G N -0.817 108.184 108.800 0.335 0.000 2.744 84 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.211 84 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.211 84 G C 0.220 175.222 174.900 0.170 0.000 1.143 84 G CA 0.842 46.108 45.100 0.277 0.000 0.788 84 G HN 0.549 nan 8.290 nan 0.000 0.534 85 D N -1.663 118.830 120.400 0.154 0.000 2.755 85 D HA 0.153 4.793 4.640 -0.000 0.000 0.293 85 D C 0.297 176.649 176.300 0.087 0.000 1.642 85 D CA 0.331 54.383 54.000 0.088 0.000 0.825 85 D CB -0.378 40.455 40.800 0.055 0.000 1.303 85 D HN 0.268 nan 8.370 nan 0.000 0.434 86 S N -1.880 113.910 115.700 0.149 0.000 2.615 86 S HA 0.703 5.173 4.470 -0.000 0.000 0.268 86 S C -1.109 173.612 174.600 0.201 0.000 1.146 86 S CA -0.694 57.604 58.200 0.164 0.000 0.818 86 S CB 2.007 65.325 63.200 0.197 0.000 1.111 86 S HN 0.094 nan 8.310 nan 0.000 0.465 87 T N 0.786 115.434 114.554 0.157 0.000 2.908 87 T HA 0.889 5.239 4.350 -0.000 0.000 0.290 87 T C -1.314 173.451 174.700 0.108 0.000 1.034 87 T CA -0.524 61.571 62.100 -0.008 0.000 1.010 87 T CB 0.530 69.389 68.868 -0.016 0.000 1.068 87 T HN 1.366 nan 8.240 nan 0.000 0.481 88 F N -0.251 119.751 119.950 0.087 0.000 3.332 88 F HA 0.767 5.294 4.527 -0.000 0.000 0.327 88 F C -0.956 174.911 175.800 0.111 0.000 1.128 88 F CA -0.960 57.081 58.000 0.068 0.000 0.854 88 F CB 0.617 39.624 39.000 0.012 0.000 1.500 88 F HN 0.661 nan 8.300 nan 0.000 0.485 89 S N -1.451 114.462 115.700 0.356 0.000 2.607 89 S HA 0.720 5.190 4.470 -0.000 0.000 0.273 89 S C -2.331 172.426 174.600 0.262 0.000 1.148 89 S CA -0.711 57.660 58.200 0.285 0.000 0.833 89 S CB 1.728 65.075 63.200 0.246 0.000 1.130 89 S HN 0.823 nan 8.310 nan 0.000 0.470 90 W N 0.872 122.299 121.300 0.211 0.000 2.632 90 W HA 0.669 5.329 4.660 -0.000 0.000 0.328 90 W C -1.039 175.540 176.519 0.101 0.000 1.044 90 W CA -0.567 56.876 57.345 0.164 0.000 1.225 90 W CB 2.132 31.685 29.460 0.156 0.000 1.396 90 W HN 0.625 nan 8.180 nan 0.000 0.499 91 V N 4.887 125.023 119.914 0.370 0.000 2.417 91 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 91 V C -0.510 175.767 176.094 0.305 0.000 1.024 91 V CA -0.932 61.516 62.300 0.246 0.000 0.861 91 V CB 1.254 33.164 31.823 0.145 0.000 0.985 91 V HN 0.268 nan 8.190 nan 0.000 0.436 92 V N 6.575 126.634 119.914 0.242 0.000 2.588 92 V HA 0.593 4.713 4.120 -0.000 0.000 0.304 92 V C -0.413 175.822 176.094 0.235 0.000 1.042 92 V CA -0.453 61.989 62.300 0.236 0.000 0.877 92 V CB 2.050 33.982 31.823 0.181 0.000 0.996 92 V HN 0.692 nan 8.190 nan 0.000 0.425 93 I N 3.392 124.134 120.570 0.287 0.000 2.608 93 I HA 0.613 4.783 4.170 -0.000 0.000 0.295 93 I C -0.472 175.904 176.117 0.431 0.000 1.049 93 I CA -0.454 61.034 61.300 0.313 0.000 1.063 93 I CB 2.504 40.650 38.000 0.243 0.000 1.248 93 I HN 0.599 nan 8.210 nan 0.000 0.424 94 E N 4.237 124.687 120.200 0.417 0.000 2.356 94 E HA 0.415 4.765 4.350 -0.000 0.000 0.275 94 E C -1.501 175.370 176.600 0.451 0.000 0.904 94 E CA -0.706 56.001 56.400 0.512 0.000 0.757 94 E CB 3.084 33.060 29.700 0.460 0.000 1.232 94 E HN 0.792 nan 8.360 nan 0.000 0.442 95 N N 0.151 119.092 118.700 0.402 0.000 3.167 95 N HA 0.553 5.293 4.740 -0.000 0.000 0.323 95 N C 0.609 176.296 175.510 0.295 0.000 1.478 95 N CA -0.447 52.628 53.050 0.042 0.000 0.753 95 N CB 1.073 39.294 38.487 -0.444 0.000 1.721 95 N HN 0.319 nan 8.380 nan 0.000 0.618 96 A N 0.170 123.081 122.820 0.152 0.000 1.908 96 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 96 A C 2.276 179.955 177.584 0.158 0.000 1.181 96 A CA 2.294 54.445 52.037 0.190 0.000 0.627 96 A CB -1.218 17.841 19.000 0.097 0.000 0.818 96 A HN 0.619 nan 8.150 nan 0.000 0.445 97 S N -1.297 114.494 115.700 0.152 0.000 2.341 97 S HA 0.008 4.478 4.470 -0.000 0.000 0.216 97 S C 1.228 175.913 174.600 0.143 0.000 1.034 97 S CA 1.040 59.321 58.200 0.135 0.000 0.964 97 S CB -0.233 63.038 63.200 0.119 0.000 0.882 97 S HN 0.808 nan 8.310 nan 0.000 0.469 98 Q N -0.435 119.490 119.800 0.208 0.000 3.022 98 Q HA 0.584 4.924 4.340 -0.000 0.000 0.313 98 Q C -0.900 175.252 176.000 0.253 0.000 1.018 98 Q CA -1.105 54.762 55.803 0.106 0.000 0.799 98 Q CB 1.508 30.167 28.738 -0.132 0.000 1.498 98 Q HN 0.250 nan 8.270 nan 0.000 0.494 99 R N -0.997 119.557 120.500 0.090 0.000 2.771 99 R HA 0.710 5.050 4.340 -0.000 0.000 0.274 99 R C -1.463 174.897 176.300 0.099 0.000 0.987 99 R CA -0.398 55.862 56.100 0.267 0.000 0.908 99 R CB 2.401 32.817 30.300 0.194 0.000 1.213 99 R HN 0.848 nan 8.270 nan 0.000 0.468 100 G N 2.048 111.050 108.800 0.336 0.000 2.687 100 G HA2 0.444 4.404 3.960 -0.000 0.000 0.301 100 G HA3 0.444 4.404 3.960 -0.000 0.000 0.301 100 G C -1.430 173.621 174.900 0.252 0.000 1.416 100 G CA -0.428 44.806 45.100 0.225 0.000 1.005 100 G HN 0.544 nan 8.290 nan 0.000 0.509 101 E N -0.024 120.307 120.200 0.219 0.000 2.293 101 E HA 0.701 5.051 4.350 -0.000 0.000 0.270 101 E C -0.724 176.094 176.600 0.363 0.000 0.879 101 E CA -0.987 55.612 56.400 0.332 0.000 0.756 101 E CB 2.715 32.615 29.700 0.333 0.000 1.208 101 E HN 0.756 nan 8.360 nan 0.000 0.428 102 A N 2.533 125.573 122.820 0.367 0.000 2.517 102 A HA 0.528 4.848 4.320 -0.000 0.000 0.297 102 A C -1.213 176.172 177.584 -0.332 0.000 1.050 102 A CA -0.705 51.355 52.037 0.038 0.000 0.694 102 A CB 1.579 20.585 19.000 0.010 0.000 1.277 102 A HN 0.577 nan 8.150 nan 0.000 0.400 103 R N 1.468 121.443 120.500 -0.876 0.000 2.428 103 R HA 0.583 4.923 4.340 -0.000 0.000 0.294 103 R C 0.652 176.681 176.300 -0.451 0.000 1.000 103 R CA 0.341 55.757 56.100 -1.139 0.000 0.960 103 R CB 1.078 30.440 30.300 -1.563 0.000 1.076 103 R HN 1.025 nan 8.270 nan 0.000 0.475 104 S N 2.966 118.526 115.700 -0.233 0.000 2.641 104 S HA 0.398 4.868 4.470 -0.000 0.000 0.261 104 S C 0.273 174.836 174.600 -0.062 0.000 1.257 104 S CA -0.488 57.679 58.200 -0.055 0.000 0.983 104 S CB 1.012 64.272 63.200 0.100 0.000 0.990 104 S HN 0.749 nan 8.310 nan 0.000 0.572 105 A N 0.688 123.499 122.820 -0.015 0.000 2.425 105 A HA 0.511 4.831 4.320 -0.000 0.000 0.242 105 A C 0.565 178.170 177.584 0.035 0.000 1.077 105 A CA -0.309 51.719 52.037 -0.015 0.000 0.781 105 A CB -0.464 18.533 19.000 -0.006 0.000 1.020 105 A HN 0.823 nan 8.150 nan 0.000 0.494 106 T N 1.260 115.829 114.554 0.025 0.000 2.875 106 T HA 0.458 4.808 4.350 -0.000 0.000 0.284 106 T C -0.561 174.185 174.700 0.077 0.000 0.995 106 T CA -0.031 62.120 62.100 0.086 0.000 1.060 106 T CB 0.770 69.657 68.868 0.032 0.000 0.967 106 T HN 0.551 nan 8.240 nan 0.000 0.476 107 L N 6.862 128.151 121.223 0.109 0.000 2.316 107 L HA 0.495 4.835 4.340 -0.000 0.000 0.280 107 L C -2.438 174.455 176.870 0.038 0.000 1.006 107 L CA -2.316 52.564 54.840 0.066 0.000 0.836 107 L CB 1.149 43.259 42.059 0.086 0.000 1.221 107 L HN 0.303 nan 8.230 nan 0.000 0.418 108 P HA 0.124 nan 4.420 nan 0.000 0.271 108 P C -0.926 176.296 177.300 -0.129 0.000 1.220 108 P CA 0.036 63.111 63.100 -0.043 0.000 0.768 108 P CB 0.960 32.627 31.700 -0.054 0.000 0.848 109 L N 5.649 126.806 121.223 -0.109 0.000 2.331 109 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 109 L C -2.011 174.743 176.870 -0.193 0.000 1.022 109 L CA -2.645 52.085 54.840 -0.183 0.000 0.812 109 L CB 1.398 43.413 42.059 -0.072 0.000 1.257 109 L HN 0.174 nan 8.230 nan 0.000 0.435 110 P HA -0.031 nan 4.420 nan 0.000 0.265 110 P C 0.131 177.365 177.300 -0.111 0.000 1.187 110 P CA 0.113 63.099 63.100 -0.190 0.000 0.766 110 P CB 0.803 32.392 31.700 -0.185 0.000 0.820 111 A N 3.611 126.381 122.820 -0.082 0.000 1.873 111 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 111 A C 1.997 179.548 177.584 -0.055 0.000 1.193 111 A CA 2.674 54.679 52.037 -0.054 0.000 0.629 111 A CB -1.921 17.056 19.000 -0.039 0.000 0.826 111 A HN 0.510 nan 8.150 nan 0.000 0.447 112 V N -1.584 118.291 119.914 -0.065 0.000 2.343 112 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 112 V C 2.218 178.262 176.094 -0.083 0.000 1.051 112 V CA 1.785 64.043 62.300 -0.069 0.000 1.036 112 V CB -1.065 30.711 31.823 -0.078 0.000 0.654 112 V HN 0.443 nan 8.190 nan 0.000 0.451 113 I N 0.243 120.751 120.570 -0.102 0.000 2.226 113 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 113 I C 2.653 178.730 176.117 -0.067 0.000 1.100 113 I CA 1.731 62.975 61.300 -0.093 0.000 1.374 113 I CB -1.151 36.807 38.000 -0.070 0.000 1.057 113 I HN 0.339 nan 8.210 nan 0.000 0.413 114 L N 0.793 121.980 121.223 -0.060 0.000 1.994 114 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 114 L C 2.657 179.491 176.870 -0.060 0.000 1.071 114 L CA 1.854 56.663 54.840 -0.052 0.000 0.745 114 L CB -0.788 41.254 42.059 -0.029 0.000 0.892 114 L HN 0.349 nan 8.230 nan 0.000 0.431 115 E N 0.323 120.494 120.200 -0.048 0.000 2.209 115 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 115 E C 1.986 178.555 176.600 -0.052 0.000 0.993 115 E CA 1.259 57.633 56.400 -0.043 0.000 0.819 115 E CB -0.212 29.471 29.700 -0.029 0.000 0.745 115 E HN 0.217 nan 8.360 nan 0.000 0.477 116 K N 1.675 122.041 120.400 -0.056 0.000 2.103 116 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 116 K C 2.193 178.754 176.600 -0.064 0.000 1.052 116 K CA 1.462 57.717 56.287 -0.053 0.000 0.945 116 K CB -0.293 32.176 32.500 -0.052 0.000 0.722 116 K HN 0.257 nan 8.250 nan 0.000 0.443 117 V N -1.546 118.319 119.914 -0.082 0.000 2.719 117 V HA 0.092 4.212 4.120 -0.000 0.000 0.252 117 V C 1.770 177.771 176.094 -0.155 0.000 1.065 117 V CA 0.872 63.108 62.300 -0.108 0.000 1.086 117 V CB -0.420 31.331 31.823 -0.120 0.000 0.700 117 V HN 0.111 nan 8.190 nan 0.000 0.467 118 R N 0.688 121.095 120.500 -0.154 0.000 2.323 118 R HA 0.125 4.465 4.340 -0.000 0.000 0.198 118 R C 1.424 177.666 176.300 -0.097 0.000 0.988 118 R CA 0.720 56.716 56.100 -0.172 0.000 1.041 118 R CB -0.085 30.142 30.300 -0.122 0.000 0.926 118 R HN 0.699 nan 8.270 nan 0.000 0.476 119 E N -1.043 119.112 120.200 -0.075 0.000 2.498 119 E HA 0.139 4.489 4.350 -0.000 0.000 0.203 119 E C 0.783 177.358 176.600 -0.042 0.000 1.013 119 E CA 0.308 56.681 56.400 -0.046 0.000 0.927 119 E CB 0.958 30.637 29.700 -0.034 0.000 1.012 119 E HN 0.436 nan 8.360 nan 0.000 0.482 120 G N 1.260 110.026 108.800 -0.057 0.000 2.797 120 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.195 120 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.195 120 G C 0.071 174.945 174.900 -0.043 0.000 1.026 120 G CA -0.623 44.451 45.100 -0.043 0.000 0.759 120 G HN 0.172 nan 8.290 nan 0.000 0.475 121 E N 1.041 121.214 120.200 -0.043 0.000 2.349 121 E HA 0.585 4.935 4.350 -0.000 0.000 0.265 121 E C 0.632 177.206 176.600 -0.044 0.000 1.064 121 E CA 0.074 56.453 56.400 -0.035 0.000 0.886 121 E CB 1.405 31.090 29.700 -0.025 0.000 1.036 121 E HN 0.581 nan 8.360 nan 0.000 0.413 122 A N 2.154 124.956 122.820 -0.030 0.000 2.351 122 A HA 0.061 4.381 4.320 -0.000 0.000 0.257 122 A C 0.803 178.373 177.584 -0.023 0.000 1.087 122 A CA -0.382 51.637 52.037 -0.030 0.000 0.798 122 A CB 0.422 19.413 19.000 -0.016 0.000 1.033 122 A HN 0.675 nan 8.150 nan 0.000 0.488 123 L N 2.603 123.811 121.223 -0.025 0.000 2.079 123 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 123 L C 2.295 179.175 176.870 0.015 0.000 1.081 123 L CA 2.839 57.675 54.840 -0.007 0.000 0.752 123 L CB -1.036 41.018 42.059 -0.008 0.000 0.896 123 L HN 0.838 nan 8.230 nan 0.000 0.433 124 G N -0.862 107.946 108.800 0.013 0.000 2.491 124 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 124 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 124 G C 0.083 174.997 174.900 0.024 0.000 1.180 124 G CA 1.051 46.163 45.100 0.021 0.000 0.774 124 G HN 0.449 nan 8.290 nan 0.000 0.562 125 P HA 0.101 nan 4.420 nan 0.000 0.216 125 P C 2.217 179.537 177.300 0.033 0.000 1.153 125 P CA 1.870 64.982 63.100 0.020 0.000 0.844 125 P CB -0.153 31.553 31.700 0.010 0.000 0.787 126 V N -1.331 118.599 119.914 0.027 0.000 2.626 126 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 126 V C 2.187 178.333 176.094 0.086 0.000 1.067 126 V CA 2.281 64.601 62.300 0.034 0.000 1.081 126 V CB -0.692 31.130 31.823 -0.001 0.000 0.686 126 V HN 0.164 nan 8.190 nan 0.000 0.468 127 M N -1.039 118.618 119.600 0.096 0.000 2.325 127 M HA 0.041 4.521 4.480 -0.000 0.000 0.265 127 M C 2.455 178.830 176.300 0.124 0.000 1.094 127 M CA 1.794 57.187 55.300 0.155 0.000 1.161 127 M CB -1.085 31.576 32.600 0.102 0.000 1.358 127 M HN 0.471 nan 8.290 nan 0.000 0.446 128 S N 0.506 116.246 115.700 0.066 0.000 2.356 128 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 128 S C 2.050 176.673 174.600 0.037 0.000 1.032 128 S CA 1.319 59.538 58.200 0.032 0.000 1.005 128 S CB -0.172 63.040 63.200 0.021 0.000 0.867 128 S HN 0.433 nan 8.310 nan 0.000 0.449 129 R N -1.178 119.359 120.500 0.062 0.000 2.316 129 R HA 0.013 4.353 4.340 -0.000 0.000 0.202 129 R C 0.265 176.634 176.300 0.115 0.000 1.029 129 R CA 0.432 56.570 56.100 0.064 0.000 1.018 129 R CB -0.071 30.264 30.300 0.058 0.000 0.888 129 R HN 0.548 nan 8.270 nan 0.000 0.471 141 G N 1.903 110.691 108.800 -0.020 0.000 2.606 141 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.285 141 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.285 141 G C 1.021 175.906 174.900 -0.026 0.000 1.311 141 G CA 1.294 46.389 45.100 -0.008 0.000 0.922 141 G HN 1.059 nan 8.290 nan 0.000 0.559 142 A N -1.129 121.697 122.820 0.010 0.000 2.066 142 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 142 A C 2.548 180.172 177.584 0.067 0.000 1.157 142 A CA 1.829 53.882 52.037 0.026 0.000 0.670 142 A CB -0.268 18.832 19.000 0.167 0.000 0.804 142 A HN 0.721 nan 8.150 nan 0.000 0.453 143 I N -0.348 120.251 120.570 0.048 0.000 2.179 143 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 143 I C 2.710 178.839 176.117 0.020 0.000 1.088 143 I CA 1.198 62.530 61.300 0.053 0.000 1.357 143 I CB -0.550 37.435 38.000 -0.024 0.000 1.051 143 I HN 0.396 nan 8.210 nan 0.000 0.409 144 G N 0.190 108.970 108.800 -0.034 0.000 2.421 144 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 144 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 144 G C 1.803 176.658 174.900 -0.075 0.000 1.171 144 G CA 1.019 46.090 45.100 -0.049 0.000 0.775 144 G HN 0.319 nan 8.290 nan 0.000 0.543 145 V N -0.261 119.557 119.914 -0.159 0.000 2.427 145 V HA 0.007 4.127 4.120 -0.000 0.000 0.248 145 V C 2.364 178.302 176.094 -0.261 0.000 1.051 145 V CA 1.706 63.838 62.300 -0.280 0.000 1.048 145 V CB -0.395 31.145 31.823 -0.471 0.000 0.666 145 V HN 0.394 nan 8.190 nan 0.000 0.456 146 F N 0.753 120.719 119.950 0.026 0.000 2.664 146 F HA 0.061 4.588 4.527 0.000 0.000 0.296 146 F C 2.090 177.898 175.800 0.013 0.000 1.125 146 F CA 0.840 58.856 58.000 0.028 0.000 1.444 146 F CB -0.050 38.969 39.000 0.032 0.000 1.114 146 F HN 0.350 nan 8.300 nan 0.000 0.576 147 T N -2.191 112.453 114.554 0.149 0.000 3.223 147 T HA 0.504 4.854 4.350 -0.000 0.000 0.259 147 T C 1.119 175.848 174.700 0.048 0.000 1.015 147 T CA 0.204 62.356 62.100 0.087 0.000 0.908 147 T CB -0.008 68.891 68.868 0.053 0.000 1.054 147 T HN 0.241 nan 8.240 nan 0.000 0.567 148 A N 0.224 123.070 122.820 0.044 0.000 2.771 148 A HA 0.066 4.386 4.320 -0.000 0.000 0.294 148 A C 1.900 179.482 177.584 -0.003 0.000 1.500 148 A CA 1.115 53.161 52.037 0.015 0.000 0.829 148 A CB -2.218 16.797 19.000 0.024 0.000 0.998 148 A HN 2.184 nan 8.150 nan 0.000 0.526 149 G N -2.025 106.768 108.800 -0.011 0.000 2.199 149 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 149 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 149 G C 0.804 175.696 174.900 -0.013 0.000 0.982 149 G CA 0.989 46.078 45.100 -0.019 0.000 0.632 149 G HN 0.829 nan 8.290 nan 0.000 0.529 150 K N -0.284 120.114 120.400 -0.003 0.000 2.362 150 K HA 0.267 4.587 4.320 -0.000 0.000 0.200 150 K C 1.080 177.674 176.600 -0.009 0.000 1.046 150 K CA 0.670 56.955 56.287 -0.004 0.000 0.952 150 K CB 0.092 32.595 32.500 0.004 0.000 0.753 150 K HN 0.539 nan 8.250 nan 0.000 0.466 151 L N 0.464 121.680 121.223 -0.011 0.000 2.445 151 L HA 0.243 4.583 4.340 -0.000 0.000 0.262 151 L C -0.262 176.585 176.870 -0.038 0.000 0.974 151 L CA -0.690 54.137 54.840 -0.022 0.000 0.822 151 L CB 2.456 44.506 42.059 -0.015 0.000 1.339 151 L HN -0.055 nan 8.230 nan 0.000 0.409 152 T N -2.051 112.469 114.554 -0.056 0.000 2.940 152 T HA 0.414 4.764 4.350 -0.000 0.000 0.288 152 T C 0.676 175.292 174.700 -0.140 0.000 1.033 152 T CA -0.782 61.273 62.100 -0.075 0.000 1.033 152 T CB 2.453 71.287 68.868 -0.057 0.000 1.079 152 T HN 0.514 nan 8.240 nan 0.000 0.496 153 R N 1.327 121.712 120.500 -0.191 0.000 2.103 153 R HA -0.022 4.318 4.340 -0.000 0.000 0.242 153 R C 2.573 178.525 176.300 -0.581 0.000 1.142 153 R CA 2.131 57.965 56.100 -0.444 0.000 0.960 153 R CB -1.297 28.804 30.300 -0.332 0.000 0.858 153 R HN 0.883 nan 8.270 nan 0.000 0.439 154 A N -1.073 121.641 122.820 -0.177 0.000 1.933 154 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 154 A C 2.246 179.851 177.584 0.034 0.000 1.175 154 A CA 1.960 54.022 52.037 0.042 0.000 0.628 154 A CB -0.868 18.174 19.000 0.069 0.000 0.814 154 A HN 0.417 nan 8.150 nan 0.000 0.444 155 S N -0.673 115.001 115.700 -0.042 0.000 2.402 155 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 155 S C 1.937 176.557 174.600 0.033 0.000 1.021 155 S CA 1.796 59.990 58.200 -0.010 0.000 0.974 155 S CB -0.530 62.646 63.200 -0.040 0.000 0.800 155 S HN 0.937 nan 8.310 nan 0.000 0.484 156 V N -1.345 118.533 119.914 -0.060 0.000 2.878 156 V HA 0.119 4.239 4.120 -0.000 0.000 0.250 156 V C 1.881 178.017 176.094 0.071 0.000 1.075 156 V CA 0.820 63.103 62.300 -0.027 0.000 1.096 156 V CB -1.193 30.577 31.823 -0.090 0.000 0.724 156 V HN 0.424 nan 8.190 nan 0.000 0.467 157 Y N 1.214 121.556 120.300 0.070 0.000 2.200 157 Y HA -0.079 4.471 4.550 -0.000 0.000 0.290 157 Y C 2.819 178.755 175.900 0.060 0.000 1.137 157 Y CA 1.448 59.585 58.100 0.062 0.000 1.163 157 Y CB -1.380 37.121 38.460 0.068 0.000 0.988 157 Y HN 0.465 nan 8.280 nan 0.000 0.518 158 H N 0.739 119.913 119.070 0.172 0.000 2.289 158 H HA -0.222 4.334 4.556 -0.000 0.000 0.294 158 H C 1.753 177.104 175.328 0.039 0.000 1.095 158 H CA 2.383 58.481 56.048 0.083 0.000 1.256 158 H CB -0.060 29.733 29.762 0.051 0.000 1.359 158 H HN 0.427 nan 8.280 nan 0.000 0.487 159 Q N -0.020 119.764 119.800 -0.025 0.000 2.135 159 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 159 Q C 2.575 178.513 176.000 -0.104 0.000 0.981 159 Q CA 1.186 56.931 55.803 -0.098 0.000 0.856 159 Q CB -0.144 28.605 28.738 0.018 0.000 0.902 159 Q HN 0.570 nan 8.270 nan 0.000 0.425 160 A N 0.420 123.224 122.820 -0.027 0.000 1.902 160 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 160 A C 2.342 179.901 177.584 -0.041 0.000 1.181 160 A CA 1.441 53.467 52.037 -0.018 0.000 0.623 160 A CB -0.700 18.327 19.000 0.045 0.000 0.818 160 A HN 0.215 nan 8.150 nan 0.000 0.443 161 V N 0.275 120.155 119.914 -0.057 0.000 2.343 161 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 161 V C 2.401 178.376 176.094 -0.197 0.000 1.051 161 V CA 1.919 64.165 62.300 -0.089 0.000 1.036 161 V CB -0.693 31.093 31.823 -0.063 0.000 0.654 161 V HN 0.566 nan 8.190 nan 0.000 0.451 162 I N -0.528 119.879 120.570 -0.272 0.000 2.286 162 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 162 I C 2.306 178.329 176.117 -0.158 0.000 1.115 162 I CA 1.565 62.693 61.300 -0.286 0.000 1.392 162 I CB -0.252 37.550 38.000 -0.330 0.000 1.065 162 I HN 0.286 nan 8.210 nan 0.000 0.418 163 L N 0.473 121.633 121.223 -0.104 0.000 2.005 163 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 163 L C 2.738 179.596 176.870 -0.020 0.000 1.072 163 L CA 1.400 56.213 54.840 -0.045 0.000 0.744 163 L CB -0.677 41.361 42.059 -0.036 0.000 0.895 163 L HN 0.189 nan 8.230 nan 0.000 0.433 164 A N -0.743 122.075 122.820 -0.002 0.000 2.178 164 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 164 A C 2.038 179.674 177.584 0.087 0.000 1.157 164 A CA 1.008 53.082 52.037 0.061 0.000 0.689 164 A CB -0.419 18.652 19.000 0.118 0.000 0.787 164 A HN 0.285 nan 8.150 nan 0.000 0.465 165 L N -0.471 120.752 121.223 0.000 0.000 2.478 165 L HA 0.037 4.377 4.340 -0.000 0.000 0.223 165 L C 2.370 179.335 176.870 0.158 0.000 1.140 165 L CA 1.300 56.161 54.840 0.036 0.000 0.842 165 L CB -0.969 40.895 42.059 -0.327 0.000 0.953 165 L HN 0.324 nan 8.230 nan 0.000 0.452 166 S N 0.886 116.580 115.700 -0.011 0.000 2.378 166 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 166 S C -0.384 173.827 174.600 -0.648 0.000 1.052 166 S CA 2.155 60.209 58.200 -0.242 0.000 1.084 166 S CB -1.205 61.859 63.200 -0.225 0.000 0.950 166 S HN 0.359 nan 8.310 nan 0.000 0.440 167 P HA -0.053 nan 4.420 nan 0.000 0.219 167 P C 0.721 177.663 177.300 -0.597 0.000 1.146 167 P CA 0.947 63.311 63.100 -1.227 0.000 0.808 167 P CB -0.170 30.858 31.700 -1.119 0.000 0.779 168 F N -1.895 118.026 119.950 -0.049 0.000 2.802 168 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 168 F C 1.459 177.428 175.800 0.283 0.000 1.168 168 F CA 0.765 58.883 58.000 0.198 0.000 1.433 168 F CB -1.007 38.217 39.000 0.372 0.000 1.115 168 F HN 0.270 nan 8.300 nan 0.000 0.582 169 H N -4.165 114.976 119.070 0.118 0.000 3.124 169 H HA 0.377 4.933 4.556 -0.000 0.000 0.250 169 H C -0.634 174.741 175.328 0.078 0.000 1.184 169 H CA -0.542 55.563 56.048 0.095 0.000 1.013 169 H CB -0.358 29.383 29.762 -0.035 0.000 1.891 169 H HN -0.124 nan 8.280 nan 0.000 0.687 170 N N 1.236 119.873 118.700 -0.106 0.000 2.540 170 N HA 0.276 5.016 4.740 -0.000 0.000 0.275 170 N C 0.343 175.922 175.510 0.116 0.000 1.053 170 N CA 0.264 53.310 53.050 -0.006 0.000 0.876 170 N CB 2.004 40.529 38.487 0.063 0.000 1.284 170 N HN 0.388 nan 8.380 nan 0.000 0.518 171 A N 1.666 124.534 122.820 0.080 0.000 2.076 171 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 171 A C 2.025 179.646 177.584 0.062 0.000 1.160 171 A CA 1.055 53.137 52.037 0.076 0.000 0.653 171 A CB -0.180 18.855 19.000 0.057 0.000 0.801 171 A HN 0.463 nan 8.150 nan 0.000 0.455 172 V N -1.060 118.873 119.914 0.031 0.000 2.392 172 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 172 V C 2.092 178.136 176.094 -0.084 0.000 1.059 172 V CA 2.113 64.378 62.300 -0.059 0.000 1.051 172 V CB -0.780 30.952 31.823 -0.151 0.000 0.658 172 V HN 0.713 nan 8.190 nan 0.000 0.455 173 Y N 1.124 121.382 120.300 -0.070 0.000 2.651 173 Y HA 0.030 4.580 4.550 -0.000 0.000 0.293 173 Y C 1.464 177.327 175.900 -0.061 0.000 1.151 173 Y CA 0.678 58.732 58.100 -0.077 0.000 1.362 173 Y CB -0.491 37.898 38.460 -0.119 0.000 0.973 173 Y HN 0.425 nan 8.280 nan 0.000 0.561 174 S N 0.000 115.745 115.700 0.075 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.225 58.200 0.042 0.000 1.107 174 S CB 0.000 63.212 63.200 0.021 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517