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 2qq4_1_G DATA FIRST_RESID 2 DATA SEQUENCE SVLDELYREI LLDHYQSPRN FGVLPQATKQ AGGMNPSCGD QVEVMVLLEG DATA SEQUENCE DTIADIRFQG QGCAISTASA SLMTEAVKGK KVAEALELSR KFQAMVVEGA DATA SEQUENCE PPDPTLGDLL ALQGVAKLPA RVKCATLAWH ALEEALR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.029 0.000 1.055 2 S CA 0.000 58.221 58.200 0.036 0.000 1.107 2 S CB 0.000 63.214 63.200 0.024 0.000 0.593 3 V N 3.427 123.350 119.914 0.016 0.000 2.295 3 V HA -0.083 4.035 4.120 -0.003 0.000 0.246 3 V C 2.253 178.339 176.094 -0.014 0.000 1.049 3 V CA 2.236 64.536 62.300 0.000 0.000 1.024 3 V CB -0.637 31.182 31.823 -0.007 0.000 0.648 3 V HN 0.483 nan 8.190 nan 0.000 0.447 4 L N -0.444 120.774 121.223 -0.008 0.000 2.083 4 L HA -0.174 4.165 4.340 -0.003 0.000 0.209 4 L C 2.397 179.289 176.870 0.036 0.000 1.083 4 L CA 1.466 56.278 54.840 -0.046 0.000 0.752 4 L CB -0.750 41.322 42.059 0.021 0.000 0.899 4 L HN 0.355 nan 8.230 nan 0.000 0.433 5 D N 0.172 120.645 120.400 0.120 0.000 2.104 5 D HA -0.202 4.436 4.640 -0.003 0.000 0.194 5 D C 2.089 178.470 176.300 0.135 0.000 0.994 5 D CA 1.312 55.419 54.000 0.179 0.000 0.830 5 D CB -0.019 40.843 40.800 0.104 0.000 0.959 5 D HN 0.404 nan 8.370 nan 0.000 0.452 6 E N -0.011 120.227 120.200 0.063 0.000 2.106 6 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 6 E C 2.134 178.748 176.600 0.024 0.000 0.984 6 E CA 0.125 56.551 56.400 0.043 0.000 0.806 6 E CB -0.039 29.674 29.700 0.022 0.000 0.750 6 E HN 0.096 nan 8.360 nan 0.000 0.458 7 L N 0.201 121.401 121.223 -0.039 0.000 2.012 7 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 7 L C 1.962 178.782 176.870 -0.083 0.000 1.073 7 L CA 1.750 56.524 54.840 -0.109 0.000 0.748 7 L CB -0.528 41.386 42.059 -0.242 0.000 0.891 7 L HN 0.090 nan 8.230 nan 0.000 0.431 8 Y N -0.250 120.074 120.300 0.040 0.000 2.207 8 Y HA -0.252 4.297 4.550 -0.002 0.000 0.287 8 Y C 2.865 178.796 175.900 0.052 0.000 1.156 8 Y CA 1.798 59.925 58.100 0.046 0.000 1.182 8 Y CB -0.579 37.902 38.460 0.035 0.000 0.979 8 Y HN 0.223 nan 8.280 nan 0.000 0.521 9 R N 0.841 121.457 120.500 0.192 0.000 2.081 9 R HA -0.111 4.228 4.340 -0.003 0.000 0.235 9 R C 1.903 178.271 176.300 0.112 0.000 1.131 9 R CA 1.619 57.796 56.100 0.129 0.000 0.960 9 R CB -0.396 29.957 30.300 0.089 0.000 0.856 9 R HN 0.213 nan 8.270 nan 0.000 0.436 10 E N 0.177 120.429 120.200 0.088 0.000 2.110 10 E HA -0.155 4.194 4.350 -0.003 0.000 0.193 10 E C 2.070 178.734 176.600 0.106 0.000 0.988 10 E CA 1.317 57.762 56.400 0.075 0.000 0.804 10 E CB -0.160 29.564 29.700 0.040 0.000 0.745 10 E HN 0.448 nan 8.360 nan 0.000 0.458 11 I N 0.709 121.358 120.570 0.132 0.000 2.252 11 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 11 I C 2.499 178.783 176.117 0.278 0.000 1.102 11 I CA 0.433 61.857 61.300 0.207 0.000 1.385 11 I CB -0.207 37.929 38.000 0.227 0.000 1.064 11 I HN 0.080 nan 8.210 nan 0.000 0.414 12 L N 1.013 122.364 121.223 0.213 0.000 1.989 12 L HA -0.207 4.131 4.340 -0.003 0.000 0.211 12 L C 2.331 179.332 176.870 0.218 0.000 1.071 12 L CA 1.949 56.904 54.840 0.192 0.000 0.749 12 L CB -0.556 41.584 42.059 0.136 0.000 0.890 12 L HN 0.126 nan 8.230 nan 0.000 0.431 13 L N -0.664 120.667 121.223 0.180 0.000 2.083 13 L HA -0.219 4.120 4.340 -0.003 0.000 0.209 13 L C 2.301 179.297 176.870 0.210 0.000 1.083 13 L CA 1.572 56.535 54.840 0.205 0.000 0.752 13 L CB -0.861 41.284 42.059 0.143 0.000 0.899 13 L HN 0.385 nan 8.230 nan 0.000 0.433 14 D N -0.647 119.843 120.400 0.149 0.000 2.097 14 D HA -0.215 4.423 4.640 -0.003 0.000 0.195 14 D C 2.220 178.527 176.300 0.012 0.000 0.989 14 D CA 1.285 55.319 54.000 0.058 0.000 0.827 14 D CB 0.053 40.868 40.800 0.026 0.000 0.966 14 D HN 0.291 nan 8.370 nan 0.000 0.456 15 H N -1.462 117.655 119.070 0.078 0.000 2.423 15 H HA -0.126 4.429 4.556 -0.002 0.000 0.297 15 H C 1.738 177.106 175.328 0.067 0.000 1.075 15 H CA 1.332 57.420 56.048 0.067 0.000 1.342 15 H CB -0.143 29.665 29.762 0.076 0.000 1.395 15 H HN 0.353 nan 8.280 nan 0.000 0.530 16 Y N 1.939 122.308 120.300 0.115 0.000 2.163 16 Y HA -0.167 4.382 4.550 -0.001 0.000 0.288 16 Y C 2.473 178.381 175.900 0.013 0.000 1.136 16 Y CA 1.212 59.345 58.100 0.054 0.000 1.147 16 Y CB -0.201 38.285 38.460 0.045 0.000 0.987 16 Y HN -0.008 nan 8.280 nan 0.000 0.509 17 Q N 0.078 119.666 119.800 -0.353 0.000 2.046 17 Q HA -0.038 4.300 4.340 -0.003 0.000 0.200 17 Q C 0.419 176.243 176.000 -0.294 0.000 0.975 17 Q CA 1.630 57.181 55.803 -0.420 0.000 0.836 17 Q CB -0.178 28.474 28.738 -0.143 0.000 0.896 17 Q HN 0.375 nan 8.270 nan 0.000 0.428 18 S N 1.955 117.545 115.700 -0.182 0.000 2.060 18 S HA 0.272 4.740 4.470 -0.003 0.000 0.156 18 S C -2.459 172.075 174.600 -0.110 0.000 1.690 18 S CA -1.024 57.091 58.200 -0.142 0.000 1.238 18 S CB 1.313 64.444 63.200 -0.115 0.000 1.150 18 S HN 0.124 nan 8.310 nan 0.000 0.437 19 P HA 0.130 nan 4.420 nan 0.000 0.265 19 P C -0.296 177.071 177.300 0.111 0.000 1.187 19 P CA -0.262 62.881 63.100 0.073 0.000 0.766 19 P CB 0.652 32.425 31.700 0.122 0.000 0.820 20 R N 2.114 122.728 120.500 0.190 0.000 2.500 20 R HA 0.276 4.615 4.340 -0.003 0.000 0.277 20 R C 0.808 177.262 176.300 0.257 0.000 1.026 20 R CA -0.396 55.801 56.100 0.162 0.000 1.058 20 R CB -0.357 30.029 30.300 0.143 0.000 1.078 20 R HN 0.445 nan 8.270 nan 0.000 0.509 21 N N 0.680 119.472 118.700 0.153 0.000 2.721 21 N HA -0.268 4.470 4.740 -0.003 0.000 0.249 21 N C -1.032 174.522 175.510 0.072 0.000 1.072 21 N CA 0.731 53.854 53.050 0.122 0.000 0.710 21 N CB -1.027 37.551 38.487 0.152 0.000 0.993 21 N HN 0.354 nan 8.380 nan 0.000 0.547 22 F N 1.083 120.898 119.950 -0.226 0.000 2.411 22 F HA 0.616 5.141 4.527 -0.003 0.000 0.350 22 F C 0.912 176.491 175.800 -0.369 0.000 1.114 22 F CA 0.761 58.396 58.000 -0.608 0.000 1.135 22 F CB 0.893 39.550 39.000 -0.573 0.000 1.120 22 F HN 0.316 nan 8.300 nan 0.000 0.495 23 G N 3.621 111.807 108.800 -1.024 0.000 2.347 23 G HA2 0.195 4.154 3.960 -0.003 0.000 0.477 23 G HA3 0.195 4.154 3.960 -0.003 0.000 0.477 23 G C -1.827 172.818 174.900 -0.426 0.000 1.349 23 G CA -0.636 44.018 45.100 -0.742 0.000 1.000 23 G HN 0.927 nan 8.290 nan 0.000 0.605 24 V N -0.032 119.696 119.914 -0.311 0.000 2.740 24 V HA 0.553 4.672 4.120 -0.003 0.000 0.303 24 V C 0.369 176.381 176.094 -0.137 0.000 1.054 24 V CA 0.124 62.309 62.300 -0.191 0.000 1.106 24 V CB 1.190 32.924 31.823 -0.148 0.000 0.957 24 V HN 1.365 nan 8.190 nan 0.000 0.486 25 L N 9.160 130.325 121.223 -0.096 0.000 2.335 25 L HA 0.552 4.891 4.340 -0.003 0.000 0.268 25 L C -1.682 175.157 176.870 -0.051 0.000 1.037 25 L CA -1.387 53.414 54.840 -0.065 0.000 0.895 25 L CB 1.110 43.142 42.059 -0.046 0.000 1.266 25 L HN 0.492 nan 8.230 nan 0.000 0.439 26 P HA -0.212 nan 4.420 nan 0.000 0.217 26 P C 0.542 177.824 177.300 -0.029 0.000 1.151 26 P CA 1.519 64.595 63.100 -0.039 0.000 0.849 26 P CB 0.207 31.884 31.700 -0.038 0.000 0.787 27 Q N -1.359 118.426 119.800 -0.026 0.000 2.320 27 Q HA 0.274 4.613 4.340 -0.003 0.000 0.201 27 Q C 0.465 176.455 176.000 -0.016 0.000 0.910 27 Q CA -0.461 55.331 55.803 -0.019 0.000 0.946 27 Q CB 0.028 28.757 28.738 -0.015 0.000 1.062 27 Q HN 0.145 nan 8.270 nan 0.000 0.503 28 A N 1.249 124.058 122.820 -0.019 0.000 2.584 28 A HA -0.027 4.292 4.320 -0.003 0.000 0.239 28 A C 1.306 178.884 177.584 -0.010 0.000 1.043 28 A CA 0.878 52.906 52.037 -0.015 0.000 0.756 28 A CB 0.134 19.123 19.000 -0.018 0.000 0.963 28 A HN 0.419 nan 8.150 nan 0.000 0.511 29 T N 0.131 114.681 114.554 -0.006 0.000 3.039 29 T HA 0.241 4.590 4.350 -0.003 0.000 0.250 29 T C 0.680 175.380 174.700 -0.001 0.000 1.052 29 T CA 0.786 62.884 62.100 -0.004 0.000 1.125 29 T CB 0.040 68.908 68.868 -0.001 0.000 0.908 29 T HN 0.632 nan 8.240 nan 0.000 0.473 30 K N 0.386 120.785 120.400 -0.000 0.000 2.482 30 K HA 0.618 4.937 4.320 -0.003 0.000 0.257 30 K C -1.328 175.273 176.600 0.002 0.000 0.969 30 K CA -0.798 55.491 56.287 0.003 0.000 0.842 30 K CB 2.774 35.278 32.500 0.006 0.000 1.359 30 K HN 0.278 nan 8.250 nan 0.000 0.441 31 Q N 0.506 120.309 119.800 0.006 0.000 2.534 31 Q HA 0.748 5.086 4.340 -0.003 0.000 0.290 31 Q C -2.237 173.771 176.000 0.014 0.000 0.991 31 Q CA -0.777 55.030 55.803 0.007 0.000 0.783 31 Q CB 2.444 31.184 28.738 0.003 0.000 1.470 31 Q HN 0.725 nan 8.270 nan 0.000 0.406 32 A N 0.587 123.419 122.820 0.019 0.000 2.583 32 A HA 0.736 5.055 4.320 -0.003 0.000 0.298 32 A C -1.208 176.396 177.584 0.034 0.000 1.055 32 A CA 0.013 52.066 52.037 0.026 0.000 0.714 32 A CB 1.355 20.373 19.000 0.030 0.000 1.277 32 A HN 0.822 nan 8.150 nan 0.000 0.406 33 G N -0.516 108.307 108.800 0.038 0.000 2.537 33 G HA2 0.862 4.820 3.960 -0.003 0.000 0.308 33 G HA3 0.862 4.820 3.960 -0.003 0.000 0.308 33 G C -0.172 174.759 174.900 0.051 0.000 1.237 33 G CA -0.313 44.815 45.100 0.047 0.000 0.968 33 G HN 1.708 nan 8.290 nan 0.000 0.481 34 G N -0.705 108.131 108.800 0.059 0.000 2.706 34 G HA2 0.588 4.547 3.960 -0.003 0.000 0.297 34 G HA3 0.588 4.547 3.960 -0.003 0.000 0.297 34 G C -0.980 173.955 174.900 0.059 0.000 1.403 34 G CA -0.702 44.434 45.100 0.061 0.000 0.954 34 G HN 0.564 nan 8.290 nan 0.000 0.500 35 M N 0.839 120.469 119.600 0.049 0.000 2.591 35 M HA 0.410 4.888 4.480 -0.003 0.000 0.306 35 M C -0.956 175.370 176.300 0.043 0.000 1.190 35 M CA -0.943 54.385 55.300 0.046 0.000 0.889 35 M CB 2.892 35.514 32.600 0.037 0.000 1.728 35 M HN 0.491 nan 8.290 nan 0.000 0.458 36 N N 2.392 121.119 118.700 0.044 0.000 2.750 36 N HA 0.325 5.064 4.740 -0.003 0.000 0.253 36 N C -2.188 173.342 175.510 0.034 0.000 1.408 36 N CA -1.797 51.277 53.050 0.040 0.000 0.780 36 N CB 1.225 39.744 38.487 0.053 0.000 1.191 36 N HN 0.231 nan 8.380 nan 0.000 0.511 37 P HA -0.199 nan 4.420 nan 0.000 0.217 37 P C 1.284 178.597 177.300 0.020 0.000 1.148 37 P CA 0.893 64.006 63.100 0.022 0.000 0.828 37 P CB 0.392 32.103 31.700 0.017 0.000 0.783 38 S N -1.331 114.381 115.700 0.020 0.000 2.402 38 S HA -0.187 4.281 4.470 -0.003 0.000 0.233 38 S C 2.017 176.629 174.600 0.019 0.000 1.030 38 S CA 1.722 59.933 58.200 0.017 0.000 1.003 38 S CB -0.889 62.321 63.200 0.017 0.000 0.813 38 S HN 0.341 nan 8.310 nan 0.000 0.477 39 C N -1.055 118.260 119.300 0.024 0.000 2.937 39 C HA 0.605 5.064 4.460 -0.003 0.000 0.426 39 C C 1.661 176.668 174.990 0.028 0.000 1.321 39 C CA 0.728 59.761 59.018 0.025 0.000 2.082 39 C CB -0.040 27.717 27.740 0.029 0.000 2.834 39 C HN 0.872 nan 8.230 nan 0.000 0.593 40 G N 1.773 110.593 108.800 0.032 0.000 2.143 40 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.175 40 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.175 40 G C -0.754 174.173 174.900 0.045 0.000 1.004 40 G CA 0.197 45.318 45.100 0.035 0.000 0.671 40 G HN 0.536 nan 8.290 nan 0.000 0.512 41 D N 0.744 121.173 120.400 0.049 0.000 2.304 41 D HA 0.522 5.161 4.640 -0.003 0.000 0.247 41 D C 0.545 176.884 176.300 0.065 0.000 1.089 41 D CA 0.508 54.544 54.000 0.061 0.000 0.910 41 D CB 1.019 41.856 40.800 0.061 0.000 1.199 41 D HN 0.440 nan 8.370 nan 0.000 0.426 42 Q N 0.495 120.343 119.800 0.081 0.000 2.263 42 Q HA 0.519 4.858 4.340 -0.003 0.000 0.262 42 Q C -1.486 174.584 176.000 0.117 0.000 0.984 42 Q CA -0.617 55.236 55.803 0.085 0.000 0.813 42 Q CB 3.015 31.799 28.738 0.075 0.000 1.299 42 Q HN 0.214 nan 8.270 nan 0.000 0.428 43 V N 1.874 121.854 119.914 0.110 0.000 2.789 43 V HA 0.595 4.713 4.120 -0.003 0.000 0.311 43 V C -1.655 174.511 176.094 0.122 0.000 1.073 43 V CA -0.468 61.921 62.300 0.150 0.000 0.921 43 V CB 2.358 34.243 31.823 0.104 0.000 1.009 43 V HN 0.759 nan 8.190 nan 0.000 0.426 44 E N 3.800 124.092 120.200 0.153 0.000 2.191 44 E HA 0.606 4.954 4.350 -0.003 0.000 0.263 44 E C -1.537 175.132 176.600 0.115 0.000 0.881 44 E CA -0.303 56.156 56.400 0.098 0.000 0.757 44 E CB 1.943 31.682 29.700 0.064 0.000 1.147 44 E HN 0.513 nan 8.360 nan 0.000 0.414 45 V N 5.887 125.842 119.914 0.068 0.000 2.398 45 V HA 0.473 4.591 4.120 -0.003 0.000 0.286 45 V C -0.054 176.055 176.094 0.025 0.000 1.026 45 V CA -0.457 61.874 62.300 0.051 0.000 0.868 45 V CB 1.209 33.026 31.823 -0.011 0.000 0.982 45 V HN 0.765 nan 8.190 nan 0.000 0.443 46 M N 5.787 125.400 119.600 0.022 0.000 2.383 46 M HA 0.743 5.222 4.480 -0.003 0.000 0.325 46 M C -0.753 175.545 176.300 -0.003 0.000 1.092 46 M CA -0.800 54.501 55.300 0.002 0.000 0.961 46 M CB 2.184 34.777 32.600 -0.012 0.000 1.672 46 M HN 0.552 nan 8.290 nan 0.000 0.438 47 V N 1.267 121.178 119.914 -0.005 0.000 2.876 47 V HA 0.733 4.851 4.120 -0.003 0.000 0.312 47 V C -1.464 174.626 176.094 -0.005 0.000 1.085 47 V CA -0.977 61.320 62.300 -0.006 0.000 0.945 47 V CB 2.060 33.880 31.823 -0.006 0.000 1.017 47 V HN 0.785 nan 8.190 nan 0.000 0.428 48 L N 4.572 125.792 121.223 -0.005 0.000 2.313 48 L HA 0.655 4.993 4.340 -0.003 0.000 0.273 48 L C -0.814 176.055 176.870 -0.001 0.000 1.028 48 L CA -0.408 54.430 54.840 -0.004 0.000 0.871 48 L CB 0.721 42.777 42.059 -0.006 0.000 1.242 48 L HN 0.804 nan 8.230 nan 0.000 0.434 49 L N 4.339 125.563 121.223 0.001 0.000 2.265 49 L HA 0.418 4.756 4.340 -0.003 0.000 0.288 49 L C -0.081 176.792 176.870 0.004 0.000 1.058 49 L CA 0.410 55.252 54.840 0.004 0.000 0.809 49 L CB 0.971 43.033 42.059 0.006 0.000 1.179 49 L HN 0.592 nan 8.230 nan 0.000 0.429 50 E N 3.905 124.108 120.200 0.005 0.000 2.256 50 E HA 0.503 4.852 4.350 -0.003 0.000 0.243 50 E C 0.575 177.179 176.600 0.006 0.000 0.925 50 E CA 0.310 56.712 56.400 0.005 0.000 0.748 50 E CB 0.698 30.400 29.700 0.004 0.000 1.206 50 E HN 0.892 nan 8.360 nan 0.000 0.428 51 G N 4.072 112.876 108.800 0.006 0.000 2.720 51 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.293 51 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.293 51 G C 0.295 175.201 174.900 0.009 0.000 1.256 51 G CA 0.377 45.481 45.100 0.007 0.000 0.974 51 G HN 0.652 nan 8.290 nan 0.000 0.551 52 D N 0.522 120.929 120.400 0.011 0.000 2.650 52 D HA 0.411 5.049 4.640 -0.003 0.000 0.265 52 D C 0.313 176.622 176.300 0.015 0.000 1.339 52 D CA 0.695 54.703 54.000 0.013 0.000 0.816 52 D CB 0.146 40.954 40.800 0.013 0.000 1.091 52 D HN 0.496 nan 8.370 nan 0.000 0.483 53 T N 0.660 115.222 114.554 0.013 0.000 2.863 53 T HA 0.478 4.826 4.350 -0.003 0.000 0.285 53 T C 0.321 175.028 174.700 0.012 0.000 1.009 53 T CA -0.591 61.517 62.100 0.014 0.000 0.989 53 T CB 1.948 70.823 68.868 0.012 0.000 1.004 53 T HN 0.023 nan 8.240 nan 0.000 0.455 54 I N 3.042 123.619 120.570 0.012 0.000 2.260 54 I HA 0.230 4.398 4.170 -0.003 0.000 0.297 54 I C 1.573 177.694 176.117 0.007 0.000 1.143 54 I CA -0.440 60.864 61.300 0.008 0.000 1.271 54 I CB 0.584 38.588 38.000 0.006 0.000 1.461 54 I HN 0.836 nan 8.210 nan 0.000 0.530 55 A N 4.393 127.216 122.820 0.005 0.000 1.877 55 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 55 A C 0.892 178.478 177.584 0.003 0.000 1.186 55 A CA 1.589 53.628 52.037 0.004 0.000 0.620 55 A CB -0.076 18.925 19.000 0.002 0.000 0.822 55 A HN 0.657 nan 8.150 nan 0.000 0.443 56 D N -3.057 117.343 120.400 0.001 0.000 2.615 56 D HA 0.635 5.273 4.640 -0.003 0.000 0.267 56 D C -1.381 174.918 176.300 -0.002 0.000 1.236 56 D CA -0.252 53.748 54.000 0.000 0.000 0.839 56 D CB 1.655 42.453 40.800 -0.003 0.000 1.380 56 D HN 0.259 nan 8.370 nan 0.000 0.433 57 I N 0.407 120.978 120.570 0.002 0.000 2.752 57 I HA 0.474 4.642 4.170 -0.003 0.000 0.290 57 I C -1.766 174.368 176.117 0.028 0.000 1.507 57 I CA -0.360 60.942 61.300 0.003 0.000 1.038 57 I CB 1.311 39.302 38.000 -0.014 0.000 1.390 57 I HN 0.409 nan 8.210 nan 0.000 0.435 58 R N 5.314 125.838 120.500 0.040 0.000 2.781 58 R HA 0.683 5.021 4.340 -0.003 0.000 0.269 58 R C -1.787 174.601 176.300 0.147 0.000 1.025 58 R CA -0.661 55.483 56.100 0.074 0.000 0.914 58 R CB 2.398 32.677 30.300 -0.036 0.000 1.236 58 R HN 0.508 nan 8.270 nan 0.000 0.465 59 F N -1.249 118.695 119.950 -0.011 0.000 2.613 59 F HA 0.623 5.148 4.527 -0.002 0.000 0.314 59 F C -1.137 174.676 175.800 0.021 0.000 1.075 59 F CA -0.806 57.204 58.000 0.017 0.000 0.945 59 F CB 1.748 40.779 39.000 0.052 0.000 1.310 59 F HN 0.306 nan 8.300 nan 0.000 0.467 60 Q N 0.972 120.793 119.800 0.034 0.000 2.605 60 Q HA 0.772 5.110 4.340 -0.003 0.000 0.296 60 Q C -0.626 175.537 176.000 0.273 0.000 1.056 60 Q CA -1.021 54.730 55.803 -0.087 0.000 0.778 60 Q CB 2.869 31.484 28.738 -0.204 0.000 1.497 60 Q HN 1.385 nan 8.270 nan 0.000 0.443 61 G N 0.736 109.708 108.800 0.287 0.000 2.353 61 G HA2 0.052 4.010 3.960 -0.003 0.000 0.615 61 G HA3 0.052 4.010 3.960 -0.003 0.000 0.615 61 G C -1.947 173.119 174.900 0.278 0.000 1.280 61 G CA -0.595 44.659 45.100 0.256 0.000 1.000 61 G HN 0.682 nan 8.290 nan 0.000 0.516 62 Q N -0.686 119.225 119.800 0.186 0.000 2.289 62 Q HA 0.748 5.087 4.340 -0.003 0.000 0.270 62 Q C -0.165 175.903 176.000 0.113 0.000 1.038 62 Q CA -0.475 55.411 55.803 0.138 0.000 0.812 62 Q CB 2.220 31.021 28.738 0.105 0.000 1.300 62 Q HN 2.134 nan 8.270 nan 0.000 0.427 63 G N 0.430 109.292 108.800 0.103 0.000 2.663 63 G HA2 0.535 4.493 3.960 -0.003 0.000 0.299 63 G HA3 0.535 4.493 3.960 -0.003 0.000 0.299 63 G C -0.263 174.686 174.900 0.081 0.000 1.372 63 G CA -0.428 44.723 45.100 0.085 0.000 0.781 63 G HN 1.159 nan 8.290 nan 0.000 0.491 64 C N -0.854 118.484 119.300 0.064 0.000 2.705 64 C HA 0.649 5.107 4.460 -0.003 0.000 0.348 64 C C 2.469 177.499 174.990 0.066 0.000 1.386 64 C CA 0.422 59.469 59.018 0.049 0.000 2.361 64 C CB 0.332 28.085 27.740 0.021 0.000 2.486 64 C HN 1.428 nan 8.230 nan 0.000 0.728 65 A N 0.552 123.372 122.820 0.001 0.000 1.908 65 A HA -0.094 4.225 4.320 -0.003 0.000 0.218 65 A C 2.080 179.682 177.584 0.030 0.000 1.181 65 A CA 2.098 54.103 52.037 -0.053 0.000 0.627 65 A CB -0.835 17.832 19.000 -0.556 0.000 0.818 65 A HN 0.873 nan 8.150 nan 0.000 0.445 66 I N 0.529 121.098 120.570 -0.002 0.000 2.179 66 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 66 I C 2.979 179.126 176.117 0.049 0.000 1.088 66 I CA 1.701 63.020 61.300 0.032 0.000 1.357 66 I CB -0.415 37.603 38.000 0.030 0.000 1.051 66 I HN 0.548 nan 8.210 nan 0.000 0.409 67 S N 0.011 115.737 115.700 0.044 0.000 2.370 67 S HA -0.196 4.272 4.470 -0.003 0.000 0.226 67 S C 1.993 176.578 174.600 -0.025 0.000 1.033 67 S CA 1.932 60.145 58.200 0.022 0.000 1.011 67 S CB -1.022 62.202 63.200 0.040 0.000 0.852 67 S HN 0.385 nan 8.310 nan 0.000 0.457 68 T N 2.672 117.251 114.554 0.042 0.000 2.737 68 T HA 0.124 4.472 4.350 -0.003 0.000 0.265 68 T C 2.267 176.973 174.700 0.010 0.000 1.038 68 T CA 1.412 63.542 62.100 0.050 0.000 1.144 68 T CB -0.894 68.059 68.868 0.142 0.000 0.866 68 T HN 0.640 nan 8.240 nan 0.000 0.434 69 A N 0.913 123.791 122.820 0.096 0.000 1.933 69 A HA -0.080 4.239 4.320 -0.003 0.000 0.218 69 A C 2.576 180.144 177.584 -0.026 0.000 1.175 69 A CA 2.024 54.127 52.037 0.111 0.000 0.628 69 A CB -1.005 18.093 19.000 0.165 0.000 0.814 69 A HN 0.427 nan 8.150 nan 0.000 0.444 70 S N -0.610 115.054 115.700 -0.060 0.000 2.368 70 S HA -0.021 4.447 4.470 -0.003 0.000 0.224 70 S C 2.218 176.612 174.600 -0.344 0.000 1.029 70 S CA 1.458 59.583 58.200 -0.125 0.000 0.988 70 S CB -0.454 62.737 63.200 -0.016 0.000 0.838 70 S HN 0.793 nan 8.310 nan 0.000 0.462 71 A N 0.433 122.960 122.820 -0.488 0.000 1.902 71 A HA -0.077 4.242 4.320 -0.003 0.000 0.217 71 A C 2.382 179.526 177.584 -0.733 0.000 1.181 71 A CA 2.201 53.723 52.037 -0.858 0.000 0.623 71 A CB -1.357 16.716 19.000 -1.544 0.000 0.818 71 A HN 0.582 nan 8.150 nan 0.000 0.443 72 S N -0.504 114.933 115.700 -0.437 0.000 2.356 72 S HA -0.115 4.353 4.470 -0.003 0.000 0.223 72 S C 1.963 176.550 174.600 -0.023 0.000 1.032 72 S CA 1.516 59.728 58.200 0.021 0.000 1.005 72 S CB -0.496 62.895 63.200 0.318 0.000 0.867 72 S HN 0.477 nan 8.310 nan 0.000 0.449 73 L N 1.223 122.323 121.223 -0.205 0.000 2.046 73 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 73 L C 2.884 179.619 176.870 -0.225 0.000 1.077 73 L CA 1.561 56.210 54.840 -0.317 0.000 0.747 73 L CB -0.483 41.375 42.059 -0.336 0.000 0.896 73 L HN 0.446 nan 8.230 nan 0.000 0.432 74 M N 0.162 119.529 119.600 -0.388 0.000 2.086 74 M HA -0.184 4.294 4.480 -0.003 0.000 0.261 74 M C 2.514 178.530 176.300 -0.474 0.000 1.067 74 M CA 2.731 57.621 55.300 -0.682 0.000 1.116 74 M CB -0.806 30.973 32.600 -1.369 0.000 1.348 74 M HN 0.448 nan 8.290 nan 0.000 0.407 75 T N -1.885 112.474 114.554 -0.325 0.000 2.746 75 T HA -0.202 4.146 4.350 -0.003 0.000 0.267 75 T C 1.770 176.435 174.700 -0.058 0.000 1.039 75 T CA 1.821 63.831 62.100 -0.150 0.000 1.142 75 T CB -0.592 68.277 68.868 0.002 0.000 0.866 75 T HN 0.606 nan 8.240 nan 0.000 0.444 76 E N 1.096 121.287 120.200 -0.014 0.000 2.152 76 E HA 0.106 4.455 4.350 -0.003 0.000 0.192 76 E C 2.390 179.007 176.600 0.029 0.000 0.983 76 E CA 0.681 57.105 56.400 0.040 0.000 0.818 76 E CB -0.378 29.389 29.700 0.113 0.000 0.758 76 E HN 0.665 nan 8.360 nan 0.000 0.467 77 A N 0.476 123.302 122.820 0.010 0.000 1.930 77 A HA -0.111 4.208 4.320 -0.003 0.000 0.217 77 A C 2.253 179.876 177.584 0.066 0.000 1.175 77 A CA 1.523 53.596 52.037 0.060 0.000 0.627 77 A CB -0.398 18.678 19.000 0.125 0.000 0.815 77 A HN 0.305 nan 8.150 nan 0.000 0.443 78 V N -2.723 117.205 119.914 0.024 0.000 3.590 78 V HA 0.206 4.325 4.120 -0.003 0.000 0.265 78 V C 0.823 176.926 176.094 0.014 0.000 1.239 78 V CA 0.379 62.699 62.300 0.032 0.000 1.117 78 V CB -0.788 31.042 31.823 0.012 0.000 0.818 78 V HN 0.368 nan 8.190 nan 0.000 0.451 79 K N 1.315 121.717 120.400 0.004 0.000 2.484 79 K HA 0.316 4.635 4.320 -0.003 0.000 0.280 79 K C 1.302 177.914 176.600 0.019 0.000 1.013 79 K CA 1.123 57.416 56.287 0.009 0.000 1.029 79 K CB 0.167 32.675 32.500 0.014 0.000 0.902 79 K HN 0.784 nan 8.250 nan 0.000 0.481 80 G N 2.928 111.738 108.800 0.016 0.000 2.205 80 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.261 80 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.261 80 G C -0.093 174.820 174.900 0.022 0.000 0.980 80 G CA 0.234 45.345 45.100 0.018 0.000 0.632 80 G HN 0.549 nan 8.290 nan 0.000 0.533 81 K N 0.473 120.888 120.400 0.026 0.000 2.109 81 K HA 0.551 4.869 4.320 -0.003 0.000 0.243 81 K C 0.590 177.207 176.600 0.029 0.000 1.006 81 K CA -0.557 55.749 56.287 0.031 0.000 0.917 81 K CB 0.877 33.403 32.500 0.043 0.000 1.081 81 K HN 0.264 nan 8.250 nan 0.000 0.468 82 K N 0.379 120.797 120.400 0.030 0.000 2.154 82 K HA 0.118 4.437 4.320 -0.003 0.000 0.264 82 K C 1.478 178.098 176.600 0.034 0.000 1.008 82 K CA -0.457 55.847 56.287 0.027 0.000 0.937 82 K CB 0.970 33.484 32.500 0.024 0.000 1.002 82 K HN 0.127 nan 8.250 nan 0.000 0.469 83 V N 1.997 121.929 119.914 0.031 0.000 2.278 83 V HA -0.347 3.772 4.120 -0.003 0.000 0.251 83 V C 2.153 178.273 176.094 0.043 0.000 1.062 83 V CA 2.509 64.831 62.300 0.037 0.000 1.038 83 V CB -0.806 31.036 31.823 0.030 0.000 0.646 83 V HN 0.993 nan 8.190 nan 0.000 0.447 84 A N -0.540 122.301 122.820 0.034 0.000 1.933 84 A HA -0.249 4.070 4.320 -0.003 0.000 0.218 84 A C 2.177 179.782 177.584 0.035 0.000 1.175 84 A CA 1.936 53.992 52.037 0.031 0.000 0.628 84 A CB -0.459 18.555 19.000 0.023 0.000 0.814 84 A HN 0.674 nan 8.150 nan 0.000 0.444 85 E N -0.274 119.948 120.200 0.038 0.000 2.106 85 E HA -0.050 4.298 4.350 -0.003 0.000 0.192 85 E C 2.289 178.927 176.600 0.063 0.000 0.984 85 E CA 0.816 57.241 56.400 0.041 0.000 0.806 85 E CB -0.271 29.452 29.700 0.040 0.000 0.750 85 E HN 0.619 nan 8.360 nan 0.000 0.458 86 A N 1.227 124.096 122.820 0.082 0.000 1.930 86 A HA -0.126 4.193 4.320 -0.003 0.000 0.217 86 A C 2.166 179.845 177.584 0.159 0.000 1.175 86 A CA 0.949 53.072 52.037 0.142 0.000 0.627 86 A CB -0.501 18.571 19.000 0.120 0.000 0.815 86 A HN 0.122 nan 8.150 nan 0.000 0.443 87 L N -0.980 120.301 121.223 0.096 0.000 2.156 87 L HA -0.094 4.245 4.340 -0.003 0.000 0.208 87 L C 2.611 179.495 176.870 0.022 0.000 1.095 87 L CA 0.918 55.801 54.840 0.072 0.000 0.770 87 L CB -0.402 41.690 42.059 0.054 0.000 0.914 87 L HN 0.315 nan 8.230 nan 0.000 0.439 88 E N 0.526 120.736 120.200 0.016 0.000 2.072 88 E HA -0.143 4.205 4.350 -0.003 0.000 0.191 88 E C 2.343 178.912 176.600 -0.050 0.000 0.985 88 E CA 1.066 57.458 56.400 -0.013 0.000 0.801 88 E CB -0.072 29.628 29.700 -0.001 0.000 0.750 88 E HN 0.445 nan 8.360 nan 0.000 0.452 89 L N 0.252 121.453 121.223 -0.037 0.000 2.017 89 L HA -0.177 4.162 4.340 -0.003 0.000 0.208 89 L C 2.700 179.345 176.870 -0.375 0.000 1.073 89 L CA 1.291 56.064 54.840 -0.112 0.000 0.745 89 L CB -0.485 41.590 42.059 0.025 0.000 0.894 89 L HN 0.093 nan 8.230 nan 0.000 0.432 90 S N -0.240 115.230 115.700 -0.384 0.000 2.370 90 S HA -0.266 4.203 4.470 -0.003 0.000 0.226 90 S C 2.205 176.592 174.600 -0.355 0.000 1.033 90 S CA 1.604 59.442 58.200 -0.604 0.000 1.011 90 S CB -0.193 62.985 63.200 -0.037 0.000 0.852 90 S HN 0.321 nan 8.310 nan 0.000 0.457 91 R N 0.566 120.958 120.500 -0.180 0.000 2.070 91 R HA -0.070 4.268 4.340 -0.003 0.000 0.233 91 R C 2.356 178.565 176.300 -0.151 0.000 1.137 91 R CA 1.759 57.784 56.100 -0.125 0.000 0.945 91 R CB -0.269 29.988 30.300 -0.070 0.000 0.845 91 R HN 0.364 nan 8.270 nan 0.000 0.430 92 K N -0.475 119.834 120.400 -0.151 0.000 2.097 92 K HA -0.183 4.136 4.320 -0.003 0.000 0.206 92 K C 1.949 178.436 176.600 -0.189 0.000 1.049 92 K CA 1.619 57.821 56.287 -0.141 0.000 0.933 92 K CB -0.304 32.132 32.500 -0.106 0.000 0.717 92 K HN 0.138 nan 8.250 nan 0.000 0.442 93 F N 2.497 122.191 119.950 -0.426 0.000 2.075 93 F HA -0.227 4.299 4.527 -0.002 0.000 0.297 93 F C 2.304 177.879 175.800 -0.375 0.000 1.113 93 F CA 1.598 59.302 58.000 -0.492 0.000 1.218 93 F CB -0.219 38.203 39.000 -0.964 0.000 0.984 93 F HN 0.017 nan 8.300 nan 0.000 0.472 94 Q N 0.022 119.631 119.800 -0.318 0.000 2.096 94 Q HA -0.221 4.118 4.340 -0.003 0.000 0.204 94 Q C 2.423 178.275 176.000 -0.247 0.000 0.982 94 Q CA 1.565 57.212 55.803 -0.260 0.000 0.850 94 Q CB -0.627 28.028 28.738 -0.138 0.000 0.901 94 Q HN 0.549 nan 8.270 nan 0.000 0.422 95 A N 1.042 123.737 122.820 -0.208 0.000 1.978 95 A HA -0.222 4.097 4.320 -0.003 0.000 0.220 95 A C 1.993 179.458 177.584 -0.198 0.000 1.170 95 A CA 1.603 53.542 52.037 -0.165 0.000 0.636 95 A CB -0.540 18.381 19.000 -0.131 0.000 0.810 95 A HN 0.472 nan 8.150 nan 0.000 0.448 96 M N 0.152 119.580 119.600 -0.286 0.000 2.160 96 M HA -0.090 4.388 4.480 -0.003 0.000 0.264 96 M C 2.010 178.125 176.300 -0.308 0.000 1.073 96 M CA 2.323 57.447 55.300 -0.294 0.000 1.142 96 M CB -0.120 32.266 32.600 -0.356 0.000 1.358 96 M HN 0.349 nan 8.290 nan 0.000 0.422 97 V N -2.528 117.127 119.914 -0.431 0.000 2.599 97 V HA 0.005 4.124 4.120 -0.003 0.000 0.245 97 V C 1.919 177.894 176.094 -0.198 0.000 1.046 97 V CA 0.867 62.965 62.300 -0.336 0.000 1.065 97 V CB -0.774 30.777 31.823 -0.452 0.000 0.703 97 V HN 0.359 nan 8.190 nan 0.000 0.464 98 V N 0.809 120.615 119.914 -0.180 0.000 2.379 98 V HA -0.034 4.084 4.120 -0.003 0.000 0.243 98 V C 2.660 178.705 176.094 -0.082 0.000 1.035 98 V CA 2.111 64.354 62.300 -0.095 0.000 1.035 98 V CB -0.513 31.276 31.823 -0.058 0.000 0.673 98 V HN 0.533 nan 8.190 nan 0.000 0.457 99 E N -0.010 120.132 120.200 -0.097 0.000 2.170 99 E HA 0.157 4.505 4.350 -0.003 0.000 0.191 99 E C 1.674 178.226 176.600 -0.081 0.000 0.981 99 E CA 0.741 57.094 56.400 -0.077 0.000 0.830 99 E CB 0.109 29.764 29.700 -0.076 0.000 0.775 99 E HN 0.631 nan 8.360 nan 0.000 0.470 100 G N 1.315 110.051 108.800 -0.106 0.000 2.132 100 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.234 100 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.234 100 G C 0.312 175.157 174.900 -0.092 0.000 0.989 100 G CA 0.021 45.061 45.100 -0.099 0.000 0.676 100 G HN 0.476 nan 8.290 nan 0.000 0.522 101 A N 0.305 123.066 122.820 -0.099 0.000 2.466 101 A HA 0.609 4.928 4.320 -0.003 0.000 0.238 101 A C -1.245 176.285 177.584 -0.090 0.000 1.074 101 A CA -0.435 51.550 52.037 -0.086 0.000 0.774 101 A CB 0.001 18.950 19.000 -0.086 0.000 1.015 101 A HN 0.205 nan 8.150 nan 0.000 0.498 102 P HA 0.149 nan 4.420 nan 0.000 0.260 102 P C -2.340 174.910 177.300 -0.083 0.000 1.185 102 P CA -0.280 62.778 63.100 -0.070 0.000 0.763 102 P CB -0.310 31.358 31.700 -0.053 0.000 0.776 103 P HA -0.114 nan 4.420 nan 0.000 0.247 103 P C -0.107 177.139 177.300 -0.089 0.000 1.141 103 P CA 0.559 63.592 63.100 -0.111 0.000 0.858 103 P CB -0.093 31.533 31.700 -0.122 0.000 0.804 104 D N 5.607 125.955 120.400 -0.086 0.000 2.412 104 D HA -0.021 4.617 4.640 -0.003 0.000 0.257 104 D C -1.311 174.957 176.300 -0.054 0.000 1.217 104 D CA -1.681 52.281 54.000 -0.063 0.000 0.897 104 D CB 0.686 41.449 40.800 -0.062 0.000 1.132 104 D HN 0.171 nan 8.370 nan 0.000 0.493 105 P HA -0.131 nan 4.420 nan 0.000 0.222 105 P C 1.032 178.327 177.300 -0.007 0.000 1.142 105 P CA 1.290 64.376 63.100 -0.023 0.000 0.788 105 P CB 0.055 31.751 31.700 -0.007 0.000 0.767 106 T N -4.522 110.026 114.554 -0.009 0.000 3.160 106 T HA 0.065 4.413 4.350 -0.003 0.000 0.257 106 T C 1.473 176.178 174.700 0.008 0.000 1.147 106 T CA 0.288 62.391 62.100 0.004 0.000 1.064 106 T CB -0.948 67.920 68.868 0.000 0.000 0.949 106 T HN 0.080 nan 8.240 nan 0.000 0.526 107 L N 0.550 121.770 121.223 -0.005 0.000 2.395 107 L HA 0.240 4.578 4.340 -0.003 0.000 0.218 107 L C 2.241 179.131 176.870 0.034 0.000 1.130 107 L CA 0.477 55.323 54.840 0.010 0.000 0.826 107 L CB -1.168 40.886 42.059 -0.008 0.000 0.941 107 L HN 0.639 nan 8.230 nan 0.000 0.451 108 G N 0.838 109.658 108.800 0.033 0.000 2.622 108 G HA2 -0.438 3.520 3.960 -0.003 0.000 0.307 108 G HA3 -0.438 3.520 3.960 -0.003 0.000 0.307 108 G C 0.533 175.502 174.900 0.116 0.000 1.226 108 G CA 0.602 45.755 45.100 0.088 0.000 0.997 108 G HN 0.277 nan 8.290 nan 0.000 0.551 109 D N 0.657 121.158 120.400 0.167 0.000 2.221 109 D HA -0.016 4.622 4.640 -0.003 0.000 0.204 109 D C 2.564 178.923 176.300 0.099 0.000 0.982 109 D CA 1.062 55.188 54.000 0.210 0.000 0.857 109 D CB -0.243 40.650 40.800 0.154 0.000 0.934 109 D HN 0.402 nan 8.370 nan 0.000 0.475 110 L N 0.096 121.363 121.223 0.073 0.000 2.353 110 L HA -0.108 4.230 4.340 -0.003 0.000 0.220 110 L C 2.050 178.968 176.870 0.079 0.000 1.133 110 L CA 0.266 55.176 54.840 0.117 0.000 0.798 110 L CB -0.285 41.893 42.059 0.199 0.000 0.922 110 L HN 0.082 nan 8.230 nan 0.000 0.445 111 L N -0.332 120.831 121.223 -0.100 0.000 2.456 111 L HA -0.137 4.202 4.340 -0.003 0.000 0.224 111 L C 2.704 179.414 176.870 -0.266 0.000 1.148 111 L CA 0.491 55.158 54.840 -0.289 0.000 0.825 111 L CB -0.619 41.062 42.059 -0.630 0.000 0.937 111 L HN 0.258 nan 8.230 nan 0.000 0.450 112 A N -0.068 122.701 122.820 -0.084 0.000 2.070 112 A HA -0.097 4.222 4.320 -0.003 0.000 0.220 112 A C 2.040 179.655 177.584 0.051 0.000 1.159 112 A CA 1.242 53.317 52.037 0.064 0.000 0.656 112 A CB -0.333 18.759 19.000 0.154 0.000 0.800 112 A HN 0.454 nan 8.150 nan 0.000 0.453 113 L N -0.267 120.991 121.223 0.059 0.000 2.640 113 L HA -0.014 4.324 4.340 -0.003 0.000 0.230 113 L C 2.445 179.298 176.870 -0.027 0.000 1.123 113 L CA 0.538 55.421 54.840 0.072 0.000 0.900 113 L CB -0.102 42.092 42.059 0.225 0.000 1.146 113 L HN 0.646 nan 8.230 nan 0.000 0.484 114 Q N 0.213 119.965 119.800 -0.081 0.000 2.197 114 Q HA -0.187 4.152 4.340 -0.003 0.000 0.207 114 Q C 1.988 177.929 176.000 -0.098 0.000 0.984 114 Q CA 1.830 57.554 55.803 -0.131 0.000 0.869 114 Q CB -0.673 27.978 28.738 -0.144 0.000 0.906 114 Q HN 0.402 nan 8.270 nan 0.000 0.426 115 G N 1.197 109.962 108.800 -0.058 0.000 2.450 115 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.220 115 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.220 115 G C 1.471 176.344 174.900 -0.045 0.000 1.130 115 G CA 0.881 45.956 45.100 -0.041 0.000 0.760 115 G HN 0.282 nan 8.290 nan 0.000 0.557 116 V N 1.445 121.331 119.914 -0.047 0.000 2.688 116 V HA -0.158 3.961 4.120 -0.003 0.000 0.256 116 V C 3.201 179.253 176.094 -0.069 0.000 1.084 116 V CA 1.610 63.883 62.300 -0.044 0.000 1.103 116 V CB -0.711 31.096 31.823 -0.026 0.000 0.688 116 V HN 0.480 nan 8.190 nan 0.000 0.480 117 A N -0.210 122.550 122.820 -0.100 0.000 2.070 117 A HA -0.153 4.165 4.320 -0.003 0.000 0.220 117 A C 1.951 179.492 177.584 -0.071 0.000 1.159 117 A CA 1.246 53.219 52.037 -0.106 0.000 0.656 117 A CB -0.227 18.696 19.000 -0.128 0.000 0.800 117 A HN 0.457 nan 8.150 nan 0.000 0.453 118 K N -0.469 119.897 120.400 -0.055 0.000 2.437 118 K HA 0.334 4.653 4.320 -0.003 0.000 0.198 118 K C -0.330 176.251 176.600 -0.031 0.000 1.024 118 K CA 0.263 56.525 56.287 -0.040 0.000 1.148 118 K CB -0.015 32.464 32.500 -0.034 0.000 0.860 118 K HN 0.466 nan 8.250 nan 0.000 0.515 119 L N 1.121 122.325 121.223 -0.031 0.000 2.480 119 L HA 0.237 4.576 4.340 -0.003 0.000 0.253 119 L C -2.005 174.854 176.870 -0.019 0.000 1.324 119 L CA -1.471 53.356 54.840 -0.021 0.000 0.916 119 L CB 1.842 43.891 42.059 -0.017 0.000 1.160 119 L HN -0.212 nan 8.230 nan 0.000 0.503 120 P HA -0.248 nan 4.420 nan 0.000 0.217 120 P C 1.621 178.918 177.300 -0.005 0.000 1.151 120 P CA 1.563 64.653 63.100 -0.016 0.000 0.849 120 P CB 0.403 32.093 31.700 -0.016 0.000 0.787 121 A N -0.656 122.162 122.820 -0.004 0.000 2.019 121 A HA -0.159 4.160 4.320 -0.003 0.000 0.219 121 A C 1.952 179.541 177.584 0.009 0.000 1.164 121 A CA 1.414 53.452 52.037 0.002 0.000 0.644 121 A CB -0.554 18.446 19.000 -0.000 0.000 0.805 121 A HN 0.046 nan 8.150 nan 0.000 0.449 122 R N -0.880 119.625 120.500 0.008 0.000 2.397 122 R HA 0.221 4.559 4.340 -0.003 0.000 0.241 122 R C 1.520 177.837 176.300 0.029 0.000 0.914 122 R CA 0.379 56.489 56.100 0.017 0.000 1.071 122 R CB -0.701 29.605 30.300 0.010 0.000 1.116 122 R HN 0.386 nan 8.270 nan 0.000 0.524 123 V N 2.768 122.694 119.914 0.021 0.000 2.392 123 V HA -0.275 3.844 4.120 -0.003 0.000 0.249 123 V C 2.472 178.612 176.094 0.076 0.000 1.059 123 V CA 2.050 64.365 62.300 0.026 0.000 1.051 123 V CB -0.406 31.416 31.823 -0.002 0.000 0.658 123 V HN 0.329 nan 8.190 nan 0.000 0.455 124 K N -0.360 120.089 120.400 0.081 0.000 2.365 124 K HA -0.106 4.213 4.320 -0.003 0.000 0.199 124 K C 1.988 178.666 176.600 0.129 0.000 1.045 124 K CA 1.595 57.955 56.287 0.122 0.000 0.962 124 K CB -1.316 31.238 32.500 0.090 0.000 0.759 124 K HN 0.502 nan 8.250 nan 0.000 0.469 125 C N 1.183 120.541 119.300 0.097 0.000 2.450 125 C HA 0.142 4.600 4.460 -0.003 0.000 0.279 125 C C 2.919 177.979 174.990 0.116 0.000 1.335 125 C CA 0.821 59.892 59.018 0.089 0.000 1.749 125 C CB -0.769 27.008 27.740 0.061 0.000 1.963 125 C HN 0.667 nan 8.230 nan 0.000 0.501 126 A N 0.842 123.758 122.820 0.161 0.000 1.984 126 A HA -0.061 4.258 4.320 -0.003 0.000 0.214 126 A C 2.217 180.035 177.584 0.390 0.000 1.173 126 A CA 1.811 54.004 52.037 0.261 0.000 0.673 126 A CB -0.844 18.339 19.000 0.305 0.000 0.830 126 A HN 0.609 nan 8.150 nan 0.000 0.453 127 T N -2.188 112.572 114.554 0.343 0.000 3.067 127 T HA 0.013 4.361 4.350 -0.003 0.000 0.261 127 T C 1.669 176.532 174.700 0.271 0.000 1.110 127 T CA 0.958 63.260 62.100 0.338 0.000 1.113 127 T CB -0.330 68.684 68.868 0.243 0.000 0.917 127 T HN 0.122 nan 8.240 nan 0.000 0.499 128 L N 2.198 123.573 121.223 0.252 0.000 1.990 128 L HA 0.036 4.375 4.340 -0.003 0.000 0.213 128 L C 2.860 179.795 176.870 0.109 0.000 1.072 128 L CA 2.120 57.088 54.840 0.213 0.000 0.755 128 L CB -1.240 40.895 42.059 0.126 0.000 0.889 128 L HN 0.352 nan 8.230 nan 0.000 0.432 129 A N -1.673 121.129 122.820 -0.031 0.000 1.972 129 A HA -0.243 4.076 4.320 -0.003 0.000 0.219 129 A C 2.029 179.451 177.584 -0.270 0.000 1.169 129 A CA 1.800 53.707 52.037 -0.218 0.000 0.635 129 A CB -1.266 17.463 19.000 -0.451 0.000 0.810 129 A HN 0.689 nan 8.150 nan 0.000 0.446 130 W N -0.939 120.261 121.300 -0.166 0.000 2.409 130 W HA -0.051 4.608 4.660 -0.002 0.000 0.299 130 W C 2.313 178.740 176.519 -0.153 0.000 1.203 130 W CA 1.450 58.673 57.345 -0.203 0.000 1.298 130 W CB -0.483 28.819 29.460 -0.263 0.000 1.127 130 W HN 0.534 nan 8.180 nan 0.000 0.528 131 H N -0.751 118.446 119.070 0.211 0.000 2.387 131 H HA -0.078 4.477 4.556 -0.002 0.000 0.299 131 H C 2.266 177.640 175.328 0.076 0.000 1.090 131 H CA 1.600 57.728 56.048 0.132 0.000 1.332 131 H CB -0.401 29.424 29.762 0.105 0.000 1.386 131 H HN 0.123 nan 8.280 nan 0.000 0.516 132 A N 0.722 123.629 122.820 0.145 0.000 1.930 132 A HA -0.133 4.186 4.320 -0.003 0.000 0.217 132 A C 2.224 179.828 177.584 0.034 0.000 1.175 132 A CA 1.312 53.392 52.037 0.071 0.000 0.627 132 A CB -0.616 18.403 19.000 0.033 0.000 0.815 132 A HN 0.353 nan 8.150 nan 0.000 0.443 133 L N 0.168 121.385 121.223 -0.011 0.000 2.017 133 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 133 L C 2.173 179.066 176.870 0.039 0.000 1.073 133 L CA 2.456 57.277 54.840 -0.031 0.000 0.745 133 L CB -0.665 41.316 42.059 -0.129 0.000 0.894 133 L HN 0.512 nan 8.230 nan 0.000 0.432 134 E N -0.633 119.622 120.200 0.091 0.000 2.118 134 E HA -0.297 4.051 4.350 -0.003 0.000 0.195 134 E C 2.058 178.705 176.600 0.079 0.000 0.992 134 E CA 1.446 57.906 56.400 0.101 0.000 0.804 134 E CB -0.115 29.666 29.700 0.134 0.000 0.741 134 E HN 0.653 nan 8.360 nan 0.000 0.458 135 E N 0.368 120.616 120.200 0.079 0.000 2.107 135 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 135 E C 1.969 178.594 176.600 0.042 0.000 0.982 135 E CA 0.795 57.232 56.400 0.061 0.000 0.809 135 E CB 0.013 29.751 29.700 0.063 0.000 0.756 135 E HN 0.213 nan 8.360 nan 0.000 0.459 136 A N 0.705 123.546 122.820 0.035 0.000 1.969 136 A HA -0.070 4.249 4.320 -0.003 0.000 0.218 136 A C 2.054 179.651 177.584 0.022 0.000 1.169 136 A CA 0.750 52.800 52.037 0.023 0.000 0.635 136 A CB -0.354 18.653 19.000 0.012 0.000 0.810 136 A HN 0.288 nan 8.150 nan 0.000 0.445 137 L N -1.012 120.228 121.223 0.028 0.000 2.418 137 L HA 0.039 4.377 4.340 -0.003 0.000 0.218 137 L C 1.687 178.575 176.870 0.030 0.000 1.125 137 L CA -0.147 54.710 54.840 0.029 0.000 0.835 137 L CB -0.360 41.721 42.059 0.037 0.000 0.953 137 L HN 0.363 nan 8.230 nan 0.000 0.454 138 R N 0.000 120.520 120.500 0.034 0.000 2.786 138 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 138 R CA 0.000 56.119 56.100 0.031 0.000 0.921 138 R CB 0.000 30.320 30.300 0.032 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535