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 1yvq_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGKALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.967 176.094 -0.212 0.000 1.182 1 V CA 0.000 62.114 62.300 -0.310 0.000 1.235 1 V CB 0.000 31.737 31.823 -0.143 0.000 1.184 2 H N 6.781 125.834 119.070 -0.028 0.000 2.595 2 H HA 0.693 5.249 4.556 0.000 0.000 0.313 2 H C -0.735 174.570 175.328 -0.037 0.000 1.023 2 H CA -0.643 55.387 56.048 -0.030 0.000 1.218 2 H CB 1.465 31.214 29.762 -0.022 0.000 1.403 2 H HN 0.443 nan 8.280 nan 0.000 0.477 3 L N 2.339 123.601 121.223 0.064 0.000 2.331 3 L HA 0.278 4.618 4.340 0.000 0.000 0.275 3 L C 1.191 178.064 176.870 0.006 0.000 1.022 3 L CA -0.650 54.194 54.840 0.005 0.000 0.812 3 L CB 1.420 43.451 42.059 -0.046 0.000 1.257 3 L HN 0.650 nan 8.230 nan 0.000 0.435 4 T N -0.699 113.852 114.554 -0.006 0.000 2.680 4 T HA 0.153 4.503 4.350 0.000 0.000 0.314 4 T C -1.941 172.747 174.700 -0.020 0.000 1.045 4 T CA -0.920 61.173 62.100 -0.011 0.000 1.025 4 T CB 0.250 69.110 68.868 -0.013 0.000 1.000 4 T HN 0.451 nan 8.240 nan 0.000 0.535 5 P HA 0.055 nan 4.420 nan 0.000 0.220 5 P C 1.290 178.575 177.300 -0.025 0.000 1.152 5 P CA 0.710 63.797 63.100 -0.023 0.000 0.812 5 P CB 0.056 31.744 31.700 -0.020 0.000 0.792 6 E N -0.253 119.934 120.200 -0.023 0.000 2.106 6 E HA -0.160 4.190 4.350 0.000 0.000 0.192 6 E C 1.909 178.491 176.600 -0.030 0.000 0.984 6 E CA 1.014 57.401 56.400 -0.023 0.000 0.806 6 E CB -0.497 29.191 29.700 -0.019 0.000 0.750 6 E HN 0.372 nan 8.360 nan 0.000 0.458 7 E N 0.491 120.669 120.200 -0.037 0.000 2.072 7 E HA -0.195 4.155 4.350 0.000 0.000 0.191 7 E C 1.971 178.526 176.600 -0.075 0.000 0.985 7 E CA 0.907 57.274 56.400 -0.054 0.000 0.801 7 E CB -0.016 29.651 29.700 -0.055 0.000 0.750 7 E HN 0.067 nan 8.360 nan 0.000 0.452 8 K N 0.523 120.883 120.400 -0.066 0.000 2.097 8 K HA -0.110 4.210 4.320 0.000 0.000 0.206 8 K C 2.220 178.785 176.600 -0.058 0.000 1.049 8 K CA 1.394 57.635 56.287 -0.078 0.000 0.933 8 K CB 0.082 32.546 32.500 -0.061 0.000 0.717 8 K HN -0.073 nan 8.250 nan 0.000 0.442 9 S N 0.361 116.039 115.700 -0.036 0.000 2.383 9 S HA -0.104 4.367 4.470 0.000 0.000 0.227 9 S C 1.964 176.559 174.600 -0.008 0.000 1.026 9 S CA 1.080 59.269 58.200 -0.018 0.000 0.981 9 S CB -0.151 63.041 63.200 -0.013 0.000 0.818 9 S HN 0.508 nan 8.310 nan 0.000 0.472 10 A N 1.020 123.829 122.820 -0.017 0.000 1.930 10 A HA 0.007 4.327 4.320 0.000 0.000 0.217 10 A C 2.309 179.914 177.584 0.035 0.000 1.175 10 A CA 1.191 53.228 52.037 0.001 0.000 0.627 10 A CB -0.747 18.245 19.000 -0.012 0.000 0.815 10 A HN 0.334 nan 8.150 nan 0.000 0.443 11 V N 0.591 120.485 119.914 -0.034 0.000 2.307 11 V HA -0.229 3.891 4.120 0.000 0.000 0.245 11 V C 3.053 179.188 176.094 0.069 0.000 1.045 11 V CA 2.492 64.726 62.300 -0.109 0.000 1.024 11 V CB -1.299 30.276 31.823 -0.414 0.000 0.651 11 V HN 0.834 nan 8.190 nan 0.000 0.449 12 T N -1.211 113.360 114.554 0.029 0.000 2.867 12 T HA -0.081 4.269 4.350 0.000 0.000 0.268 12 T C 1.914 176.708 174.700 0.157 0.000 1.057 12 T CA 1.366 63.529 62.100 0.105 0.000 1.136 12 T CB -0.408 68.484 68.868 0.039 0.000 0.874 12 T HN 0.437 nan 8.240 nan 0.000 0.466 13 A N 1.610 124.489 122.820 0.099 0.000 1.877 13 A HA 0.110 4.430 4.320 0.000 0.000 0.216 13 A C 2.333 179.968 177.584 0.084 0.000 1.186 13 A CA 1.596 53.679 52.037 0.077 0.000 0.620 13 A CB -1.036 17.985 19.000 0.036 0.000 0.822 13 A HN 0.460 nan 8.150 nan 0.000 0.443 14 L N -1.282 119.994 121.223 0.089 0.000 2.046 14 L HA -0.136 4.204 4.340 0.000 0.000 0.208 14 L C 2.340 179.302 176.870 0.153 0.000 1.077 14 L CA 1.786 56.606 54.840 -0.033 0.000 0.747 14 L CB -0.484 41.559 42.059 -0.027 0.000 0.896 14 L HN 0.692 nan 8.230 nan 0.000 0.432 15 W N 0.203 121.590 121.300 0.144 0.000 2.374 15 W HA -0.154 4.506 4.660 -0.000 0.000 0.288 15 W C 1.946 178.546 176.519 0.134 0.000 1.218 15 W CA 1.307 58.763 57.345 0.183 0.000 1.245 15 W CB -0.348 29.229 29.460 0.195 0.000 1.126 15 W HN 0.382 nan 8.180 nan 0.000 0.545 16 G N 0.571 109.521 108.800 0.249 0.000 2.470 16 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 16 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 16 G C 1.444 176.388 174.900 0.074 0.000 1.121 16 G CA 0.642 45.823 45.100 0.134 0.000 0.766 16 G HN 0.267 nan 8.290 nan 0.000 0.553 17 K N -0.219 120.248 120.400 0.113 0.000 2.374 17 K HA 0.222 4.542 4.320 0.000 0.000 0.196 17 K C 0.086 176.792 176.600 0.176 0.000 1.023 17 K CA -0.318 56.079 56.287 0.184 0.000 1.103 17 K CB 1.037 33.734 32.500 0.328 0.000 0.848 17 K HN 0.105 nan 8.250 nan 0.000 0.528 18 V N 3.234 123.146 119.914 -0.005 0.000 2.508 18 V HA -0.031 4.089 4.120 0.000 0.000 0.281 18 V C 0.402 176.308 176.094 -0.312 0.000 1.041 18 V CA -0.654 61.499 62.300 -0.245 0.000 1.016 18 V CB 0.577 32.015 31.823 -0.643 0.000 0.984 18 V HN 0.298 nan 8.190 nan 0.000 0.478 19 N N 4.872 123.372 118.700 -0.333 0.000 2.423 19 N HA -0.008 4.732 4.740 0.000 0.000 0.275 19 N C 0.975 176.343 175.510 -0.237 0.000 1.283 19 N CA 0.230 53.128 53.050 -0.254 0.000 0.932 19 N CB 1.446 39.769 38.487 -0.274 0.000 1.185 19 N HN 0.436 nan 8.380 nan 0.000 0.483 20 V N 2.968 122.775 119.914 -0.177 0.000 2.469 20 V HA -0.204 3.916 4.120 0.000 0.000 0.251 20 V C 1.382 177.420 176.094 -0.093 0.000 1.064 20 V CA 1.656 63.878 62.300 -0.130 0.000 1.066 20 V CB -0.255 31.528 31.823 -0.067 0.000 0.667 20 V HN 0.625 nan 8.190 nan 0.000 0.461 21 D N -0.740 119.605 120.400 -0.091 0.000 2.323 21 D HA -0.040 4.601 4.640 0.000 0.000 0.209 21 D C 1.963 178.216 176.300 -0.078 0.000 0.973 21 D CA 0.645 54.604 54.000 -0.068 0.000 0.874 21 D CB 0.272 41.037 40.800 -0.057 0.000 0.930 21 D HN 0.506 nan 8.370 nan 0.000 0.521 22 E N -0.026 120.104 120.200 -0.117 0.000 2.367 22 E HA 0.050 4.400 4.350 0.000 0.000 0.204 22 E C 2.385 178.902 176.600 -0.138 0.000 0.840 22 E CA 0.095 56.422 56.400 -0.121 0.000 1.051 22 E CB 0.211 29.826 29.700 -0.142 0.000 1.051 22 E HN 0.017 nan 8.360 nan 0.000 0.509 23 V N 1.746 121.541 119.914 -0.198 0.000 2.332 23 V HA -0.214 3.906 4.120 0.000 0.000 0.248 23 V C 2.424 178.443 176.094 -0.126 0.000 1.055 23 V CA 2.319 64.491 62.300 -0.212 0.000 1.038 23 V CB -1.125 30.507 31.823 -0.319 0.000 0.651 23 V HN 0.337 nan 8.190 nan 0.000 0.450 24 G N -0.082 108.671 108.800 -0.079 0.000 2.418 24 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 24 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 24 G C 1.615 176.516 174.900 0.003 0.000 1.158 24 G CA 0.934 46.033 45.100 -0.002 0.000 0.771 24 G HN 0.595 nan 8.290 nan 0.000 0.545 25 G N 0.615 109.405 108.800 -0.016 0.000 2.418 25 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 25 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 25 G C 1.816 176.702 174.900 -0.024 0.000 1.158 25 G CA 1.065 46.160 45.100 -0.007 0.000 0.771 25 G HN 0.473 nan 8.290 nan 0.000 0.545 26 K N 0.460 120.831 120.400 -0.049 0.000 2.097 26 K HA 0.099 4.420 4.320 0.000 0.000 0.205 26 K C 2.917 179.489 176.600 -0.047 0.000 1.050 26 K CA 0.889 57.144 56.287 -0.054 0.000 0.938 26 K CB -0.135 32.322 32.500 -0.071 0.000 0.718 26 K HN 0.276 nan 8.250 nan 0.000 0.442 27 A N 1.317 124.113 122.820 -0.041 0.000 1.872 27 A HA -0.125 4.195 4.320 0.000 0.000 0.214 27 A C 2.082 179.672 177.584 0.011 0.000 1.187 27 A CA 0.992 53.017 52.037 -0.021 0.000 0.614 27 A CB -0.510 18.475 19.000 -0.025 0.000 0.826 27 A HN 0.225 nan 8.150 nan 0.000 0.442 28 L N 0.278 121.516 121.223 0.026 0.000 2.046 28 L HA -0.007 4.333 4.340 0.000 0.000 0.208 28 L C 2.353 179.197 176.870 -0.044 0.000 1.077 28 L CA 2.336 57.189 54.840 0.021 0.000 0.747 28 L CB -1.076 41.010 42.059 0.046 0.000 0.896 28 L HN 0.300 nan 8.230 nan 0.000 0.432 29 G N -0.755 108.019 108.800 -0.044 0.000 2.446 29 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 29 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 29 G C 1.770 176.628 174.900 -0.070 0.000 1.168 29 G CA 0.822 45.885 45.100 -0.061 0.000 0.771 29 G HN 0.398 nan 8.290 nan 0.000 0.551 30 R N -0.574 119.889 120.500 -0.062 0.000 2.120 30 R HA 0.037 4.377 4.340 0.000 0.000 0.234 30 R C 2.486 178.737 176.300 -0.082 0.000 1.123 30 R CA 0.913 56.962 56.100 -0.084 0.000 0.975 30 R CB -0.418 29.833 30.300 -0.083 0.000 0.866 30 R HN 0.383 nan 8.270 nan 0.000 0.446 31 L N 1.027 122.244 121.223 -0.011 0.000 2.012 31 L HA -0.166 4.174 4.340 0.000 0.000 0.210 31 L C 1.870 178.722 176.870 -0.030 0.000 1.073 31 L CA 1.713 56.596 54.840 0.072 0.000 0.748 31 L CB -0.259 41.865 42.059 0.109 0.000 0.891 31 L HN 0.124 nan 8.230 nan 0.000 0.431 32 L N -1.725 119.452 121.223 -0.076 0.000 2.131 32 L HA -0.172 4.169 4.340 0.000 0.000 0.210 32 L C 2.299 179.092 176.870 -0.128 0.000 1.092 32 L CA 0.725 55.504 54.840 -0.103 0.000 0.759 32 L CB -0.542 41.447 42.059 -0.117 0.000 0.903 32 L HN 0.152 nan 8.230 nan 0.000 0.435 33 V N -1.276 118.555 119.914 -0.138 0.000 2.379 33 V HA -0.134 3.986 4.120 0.000 0.000 0.243 33 V C 2.249 178.207 176.094 -0.227 0.000 1.035 33 V CA 1.027 63.238 62.300 -0.147 0.000 1.035 33 V CB 0.313 32.061 31.823 -0.126 0.000 0.673 33 V HN 0.148 nan 8.190 nan 0.000 0.457 34 V N -1.380 118.329 119.914 -0.343 0.000 2.548 34 V HA -0.093 4.027 4.120 0.000 0.000 0.249 34 V C 0.722 176.305 176.094 -0.851 0.000 1.055 34 V CA 1.266 63.203 62.300 -0.604 0.000 1.065 34 V CB -0.527 30.812 31.823 -0.808 0.000 0.681 34 V HN 0.608 nan 8.190 nan 0.000 0.462 35 Y N -0.855 119.202 120.300 -0.404 0.000 2.658 35 Y HA 0.393 4.943 4.550 -0.000 0.000 0.362 35 Y C -1.803 173.521 175.900 -0.960 0.000 1.017 35 Y CA -3.166 54.341 58.100 -0.987 0.000 1.134 35 Y CB 0.301 38.117 38.460 -1.073 0.000 1.144 35 Y HN 0.181 nan 8.280 nan 0.000 0.655 36 P HA -0.242 nan 4.420 nan 0.000 0.218 36 P C 1.329 178.617 177.300 -0.020 0.000 1.150 36 P CA 2.133 65.160 63.100 -0.122 0.000 0.841 36 P CB -0.062 31.651 31.700 0.021 0.000 0.784 37 W N -0.063 121.314 121.300 0.129 0.000 2.421 37 W HA -0.122 4.538 4.660 -0.001 0.000 0.270 37 W C 1.644 178.259 176.519 0.159 0.000 1.233 37 W CA 1.530 58.938 57.345 0.105 0.000 1.226 37 W CB -2.529 26.987 29.460 0.093 0.000 1.121 37 W HN -0.036 nan 8.180 nan 0.000 0.579 38 T N -1.613 112.846 114.554 -0.159 0.000 3.007 38 T HA -0.173 4.177 4.350 0.000 0.000 0.270 38 T C 1.553 176.465 174.700 0.353 0.000 1.107 38 T CA 1.487 63.717 62.100 0.217 0.000 1.118 38 T CB -0.562 68.360 68.868 0.090 0.000 0.889 38 T HN 0.471 nan 8.240 nan 0.000 0.506 39 Q N 0.468 120.373 119.800 0.175 0.000 2.297 39 Q HA -0.040 4.300 4.340 0.000 0.000 0.208 39 Q C 2.429 178.529 176.000 0.167 0.000 0.981 39 Q CA 0.998 56.909 55.803 0.180 0.000 0.876 39 Q CB -0.264 28.521 28.738 0.079 0.000 0.921 39 Q HN 0.565 nan 8.270 nan 0.000 0.446 40 R N -0.073 120.468 120.500 0.068 0.000 2.152 40 R HA -0.134 4.206 4.340 0.000 0.000 0.232 40 R C 0.948 177.086 176.300 -0.270 0.000 1.117 40 R CA 1.076 57.096 56.100 -0.134 0.000 0.981 40 R CB 0.034 30.171 30.300 -0.273 0.000 0.870 40 R HN 0.197 nan 8.270 nan 0.000 0.451 41 F N -1.362 118.543 119.950 -0.076 0.000 2.797 41 F HA 0.126 4.654 4.527 0.002 0.000 0.302 41 F C 0.270 175.634 175.800 -0.728 0.000 1.130 41 F CA 0.317 58.085 58.000 -0.386 0.000 1.387 41 F CB 0.478 39.156 39.000 -0.537 0.000 1.107 41 F HN -0.074 nan 8.300 nan 0.000 0.577 42 F N -0.901 118.973 119.950 -0.127 0.000 2.835 42 F HA 0.235 4.761 4.527 -0.000 0.000 0.342 42 F C 1.356 177.048 175.800 -0.180 0.000 1.202 42 F CA -0.608 57.140 58.000 -0.420 0.000 1.240 42 F CB -0.425 38.149 39.000 -0.710 0.000 1.005 42 F HN -0.114 nan 8.300 nan 0.000 0.507 43 E N 0.494 120.721 120.200 0.046 0.000 2.130 43 E HA -0.230 4.121 4.350 0.000 0.000 0.196 43 E C 2.212 178.898 176.600 0.142 0.000 0.998 43 E CA 1.840 58.287 56.400 0.078 0.000 0.806 43 E CB 0.001 29.719 29.700 0.030 0.000 0.738 43 E HN 0.398 nan 8.360 nan 0.000 0.459 44 S N -0.180 115.633 115.700 0.189 0.000 2.555 44 S HA -0.054 4.416 4.470 0.000 0.000 0.230 44 S C 1.350 176.188 174.600 0.397 0.000 0.978 44 S CA 0.190 58.541 58.200 0.252 0.000 0.934 44 S CB -0.169 63.173 63.200 0.237 0.000 0.766 44 S HN 0.098 nan 8.310 nan 0.000 0.533 45 F N 2.763 122.774 119.950 0.102 0.000 2.802 45 F HA 0.377 4.904 4.527 -0.000 0.000 0.300 45 F C 1.952 177.784 175.800 0.052 0.000 1.168 45 F CA -0.327 57.725 58.000 0.086 0.000 1.433 45 F CB -0.740 38.325 39.000 0.107 0.000 1.115 45 F HN 0.518 nan 8.300 nan 0.000 0.582 46 G N -0.081 108.848 108.800 0.215 0.000 2.513 46 G HA2 -0.251 3.709 3.960 0.000 0.000 0.227 46 G HA3 -0.251 3.709 3.960 0.000 0.000 0.227 46 G C -0.768 174.193 174.900 0.102 0.000 1.176 46 G CA -0.325 44.847 45.100 0.120 0.000 0.967 46 G HN 0.148 nan 8.290 nan 0.000 0.587 47 D N 1.387 121.829 120.400 0.071 0.000 2.346 47 D HA 0.479 5.119 4.640 0.000 0.000 0.260 47 D C 1.131 177.462 176.300 0.052 0.000 1.252 47 D CA 0.133 54.164 54.000 0.052 0.000 0.895 47 D CB 0.101 40.921 40.800 0.033 0.000 1.097 47 D HN 0.459 nan 8.370 nan 0.000 0.489 48 L N 2.961 124.213 121.223 0.048 0.000 3.267 48 L HA 0.083 4.423 4.340 0.000 0.000 0.289 48 L C 1.842 178.724 176.870 0.020 0.000 1.260 48 L CA -0.175 54.685 54.840 0.034 0.000 1.034 48 L CB 0.244 42.329 42.059 0.044 0.000 1.413 48 L HN 0.329 nan 8.230 nan 0.000 0.594 49 S N -1.110 114.602 115.700 0.019 0.000 2.423 49 S HA -0.037 4.433 4.470 0.000 0.000 0.231 49 S C 1.006 175.608 174.600 0.004 0.000 1.014 49 S CA 0.926 59.134 58.200 0.013 0.000 0.965 49 S CB -0.390 62.818 63.200 0.014 0.000 0.785 49 S HN 0.500 nan 8.310 nan 0.000 0.495 50 T N -3.590 110.963 114.554 -0.001 0.000 2.864 50 T HA 0.586 4.937 4.350 0.000 0.000 0.299 50 T C -2.801 171.888 174.700 -0.017 0.000 1.166 50 T CA -1.726 60.368 62.100 -0.009 0.000 1.007 50 T CB 1.427 70.290 68.868 -0.008 0.000 1.219 50 T HN -0.241 nan 8.240 nan 0.000 0.506 51 P HA -0.047 nan 4.420 nan 0.000 0.215 51 P C 0.911 178.193 177.300 -0.029 0.000 1.153 51 P CA 1.064 64.142 63.100 -0.037 0.000 0.853 51 P CB -0.015 31.659 31.700 -0.044 0.000 0.788 52 D N -0.841 119.545 120.400 -0.023 0.000 2.123 52 D HA -0.142 4.498 4.640 0.000 0.000 0.196 52 D C 2.008 178.300 176.300 -0.013 0.000 0.992 52 D CA 1.637 55.626 54.000 -0.018 0.000 0.833 52 D CB -0.850 39.942 40.800 -0.014 0.000 0.954 52 D HN 0.037 nan 8.370 nan 0.000 0.455 53 A N 0.360 123.175 122.820 -0.008 0.000 1.902 53 A HA -0.134 4.186 4.320 0.000 0.000 0.217 53 A C 2.525 180.110 177.584 0.001 0.000 1.181 53 A CA 1.232 53.269 52.037 -0.001 0.000 0.623 53 A CB -0.725 18.278 19.000 0.005 0.000 0.818 53 A HN 0.151 nan 8.150 nan 0.000 0.443 54 V N 0.136 120.046 119.914 -0.007 0.000 2.295 54 V HA -0.279 3.841 4.120 0.000 0.000 0.246 54 V C 2.653 178.739 176.094 -0.014 0.000 1.049 54 V CA 2.046 64.339 62.300 -0.011 0.000 1.024 54 V CB -0.644 31.160 31.823 -0.032 0.000 0.648 54 V HN 0.521 nan 8.190 nan 0.000 0.447 55 M N 0.364 119.951 119.600 -0.022 0.000 2.296 55 M HA -0.002 4.478 4.480 0.000 0.000 0.265 55 M C 2.080 178.370 176.300 -0.017 0.000 1.064 55 M CA 1.795 57.081 55.300 -0.024 0.000 1.109 55 M CB -1.551 31.031 32.600 -0.030 0.000 1.396 55 M HN 0.434 nan 8.290 nan 0.000 0.430 56 G N -0.006 108.787 108.800 -0.013 0.000 3.042 56 G HA2 -0.068 3.892 3.960 0.000 0.000 0.212 56 G HA3 -0.068 3.892 3.960 0.000 0.000 0.212 56 G C 0.622 175.518 174.900 -0.006 0.000 1.166 56 G CA -0.285 44.808 45.100 -0.011 0.000 0.767 56 G HN 0.385 nan 8.290 nan 0.000 0.546 57 N N 1.402 120.104 118.700 0.002 0.000 2.434 57 N HA 0.074 4.814 4.740 0.000 0.000 0.268 57 N C -1.455 174.052 175.510 -0.005 0.000 1.256 57 N CA -1.196 51.860 53.050 0.010 0.000 0.914 57 N CB 1.847 40.359 38.487 0.041 0.000 1.088 57 N HN -0.077 nan 8.380 nan 0.000 0.478 58 P HA -0.121 nan 4.420 nan 0.000 0.216 58 P C 0.782 178.041 177.300 -0.068 0.000 1.150 58 P CA 1.516 64.593 63.100 -0.039 0.000 0.837 58 P CB 0.351 32.026 31.700 -0.043 0.000 0.786 59 K N -0.825 119.499 120.400 -0.127 0.000 2.155 59 K HA -0.030 4.291 4.320 0.000 0.000 0.203 59 K C 1.911 178.426 176.600 -0.141 0.000 1.052 59 K CA 0.846 56.947 56.287 -0.311 0.000 0.948 59 K CB -0.581 31.498 32.500 -0.702 0.000 0.728 59 K HN -0.010 nan 8.250 nan 0.000 0.448 60 V N 1.911 121.861 119.914 0.060 0.000 2.343 60 V HA -0.261 3.859 4.120 0.000 0.000 0.247 60 V C 2.330 178.491 176.094 0.112 0.000 1.051 60 V CA 1.690 64.093 62.300 0.171 0.000 1.036 60 V CB -0.349 31.524 31.823 0.084 0.000 0.654 60 V HN 0.321 nan 8.190 nan 0.000 0.451 61 K N 0.311 120.737 120.400 0.043 0.000 2.057 61 K HA -0.158 4.162 4.320 0.000 0.000 0.207 61 K C 2.169 178.789 176.600 0.033 0.000 1.049 61 K CA 1.565 57.865 56.287 0.022 0.000 0.931 61 K CB -0.302 32.194 32.500 -0.006 0.000 0.714 61 K HN 0.411 nan 8.250 nan 0.000 0.440 62 A N 0.307 123.144 122.820 0.028 0.000 1.873 62 A HA -0.194 4.126 4.320 0.000 0.000 0.215 62 A C 1.958 179.599 177.584 0.094 0.000 1.186 62 A CA 1.804 53.861 52.037 0.033 0.000 0.616 62 A CB -0.892 18.106 19.000 -0.003 0.000 0.823 62 A HN 0.554 nan 8.150 nan 0.000 0.442 63 H N -0.277 118.839 119.070 0.076 0.000 2.423 63 H HA 0.002 4.559 4.556 0.001 0.000 0.297 63 H C 2.133 177.570 175.328 0.182 0.000 1.075 63 H CA 1.516 57.681 56.048 0.197 0.000 1.342 63 H CB -0.465 29.552 29.762 0.425 0.000 1.395 63 H HN 0.362 nan 8.280 nan 0.000 0.530 64 G N 0.222 109.089 108.800 0.112 0.000 2.432 64 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 64 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 64 G C 1.625 176.542 174.900 0.029 0.000 1.135 64 G CA 0.621 45.756 45.100 0.058 0.000 0.767 64 G HN 0.369 nan 8.290 nan 0.000 0.550 65 K N 0.119 120.531 120.400 0.019 0.000 2.097 65 K HA -0.042 4.278 4.320 0.000 0.000 0.206 65 K C 2.532 179.153 176.600 0.035 0.000 1.049 65 K CA 0.881 57.181 56.287 0.022 0.000 0.933 65 K CB -0.008 32.501 32.500 0.014 0.000 0.717 65 K HN 0.059 nan 8.250 nan 0.000 0.442 66 K N 0.625 121.018 120.400 -0.012 0.000 2.057 66 K HA -0.066 4.254 4.320 0.000 0.000 0.206 66 K C 2.148 178.763 176.600 0.026 0.000 1.050 66 K CA 0.836 57.113 56.287 -0.016 0.000 0.935 66 K CB -0.499 31.951 32.500 -0.083 0.000 0.715 66 K HN -0.019 nan 8.250 nan 0.000 0.439 67 V N 1.685 121.603 119.914 0.006 0.000 2.295 67 V HA -0.220 3.900 4.120 0.000 0.000 0.246 67 V C 2.410 178.722 176.094 0.362 0.000 1.049 67 V CA 1.329 63.729 62.300 0.167 0.000 1.024 67 V CB -0.470 31.476 31.823 0.205 0.000 0.648 67 V HN 0.122 nan 8.190 nan 0.000 0.447 68 L N 1.131 122.538 121.223 0.306 0.000 2.083 68 L HA -0.041 4.299 4.340 0.000 0.000 0.209 68 L C 2.338 179.479 176.870 0.452 0.000 1.083 68 L CA 2.211 57.301 54.840 0.417 0.000 0.752 68 L CB -1.056 41.123 42.059 0.200 0.000 0.899 68 L HN 0.307 nan 8.230 nan 0.000 0.433 69 G N -1.442 107.520 108.800 0.269 0.000 2.432 69 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 69 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 69 G C 1.579 176.595 174.900 0.193 0.000 1.135 69 G CA 0.656 45.887 45.100 0.218 0.000 0.767 69 G HN 0.574 nan 8.290 nan 0.000 0.550 70 A N 0.216 123.144 122.820 0.180 0.000 1.929 70 A HA 0.234 4.554 4.320 0.000 0.000 0.216 70 A C 2.093 179.764 177.584 0.146 0.000 1.176 70 A CA 0.915 53.002 52.037 0.083 0.000 0.628 70 A CB -0.427 18.634 19.000 0.102 0.000 0.816 70 A HN 0.267 nan 8.150 nan 0.000 0.444 71 F N 0.378 120.469 119.950 0.236 0.000 2.186 71 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 71 F C 2.987 178.779 175.800 -0.014 0.000 1.090 71 F CA 1.643 59.731 58.000 0.148 0.000 1.307 71 F CB -0.247 38.863 39.000 0.184 0.000 1.019 71 F HN 0.312 nan 8.300 nan 0.000 0.489 72 S N -0.267 115.626 115.700 0.321 0.000 2.383 72 S HA -0.180 4.290 4.470 0.000 0.000 0.227 72 S C 1.854 176.491 174.600 0.063 0.000 1.026 72 S CA 1.697 60.015 58.200 0.197 0.000 0.981 72 S CB -0.419 63.073 63.200 0.487 0.000 0.818 72 S HN 0.285 nan 8.310 nan 0.000 0.472 73 D N 1.140 121.577 120.400 0.062 0.000 2.144 73 D HA 0.003 4.643 4.640 0.000 0.000 0.199 73 D C 2.147 178.445 176.300 -0.004 0.000 0.984 73 D CA 1.299 55.303 54.000 0.006 0.000 0.834 73 D CB -1.054 39.676 40.800 -0.117 0.000 0.955 73 D HN 0.563 nan 8.370 nan 0.000 0.465 74 G N 0.913 109.718 108.800 0.009 0.000 2.421 74 G HA2 -0.204 3.757 3.960 0.000 0.000 0.216 74 G HA3 -0.204 3.757 3.960 0.000 0.000 0.216 74 G C 1.779 176.679 174.900 0.002 0.000 1.171 74 G CA 0.219 45.384 45.100 0.109 0.000 0.775 74 G HN 0.252 nan 8.290 nan 0.000 0.543 75 L N 0.700 121.861 121.223 -0.103 0.000 2.191 75 L HA -0.012 4.328 4.340 0.000 0.000 0.212 75 L C 3.137 179.900 176.870 -0.178 0.000 1.103 75 L CA 0.813 55.535 54.840 -0.196 0.000 0.769 75 L CB -0.123 41.707 42.059 -0.382 0.000 0.908 75 L HN 0.322 nan 8.230 nan 0.000 0.438 76 A N -2.151 120.555 122.820 -0.190 0.000 2.169 76 A HA -0.023 4.297 4.320 0.000 0.000 0.212 76 A C 0.746 177.899 177.584 -0.719 0.000 1.153 76 A CA 0.552 52.361 52.037 -0.379 0.000 0.756 76 A CB -0.141 18.640 19.000 -0.365 0.000 0.813 76 A HN 0.441 nan 8.150 nan 0.000 0.471 77 H N -0.665 118.374 119.070 -0.052 0.000 2.712 77 H HA 0.244 4.800 4.556 0.000 0.000 0.226 77 H C 0.430 175.739 175.328 -0.031 0.000 1.422 77 H CA -0.344 55.678 56.048 -0.044 0.000 1.270 77 H CB -0.055 29.670 29.762 -0.061 0.000 1.891 77 H HN 0.253 nan 8.280 nan 0.000 0.518 78 L N 0.532 121.764 121.223 0.016 0.000 2.261 78 L HA -0.171 4.169 4.340 0.000 0.000 0.216 78 L C 1.733 178.626 176.870 0.038 0.000 1.114 78 L CA 1.448 56.296 54.840 0.014 0.000 0.777 78 L CB -0.041 42.006 42.059 -0.020 0.000 0.910 78 L HN 0.326 nan 8.230 nan 0.000 0.440 79 D N -2.126 118.311 120.400 0.061 0.000 2.319 79 D HA -0.082 4.559 4.640 0.000 0.000 0.230 79 D C 0.587 176.917 176.300 0.050 0.000 1.094 79 D CA 0.161 54.204 54.000 0.071 0.000 0.856 79 D CB -0.215 40.627 40.800 0.069 0.000 0.915 79 D HN 0.169 nan 8.370 nan 0.000 0.517 80 N N -0.021 118.707 118.700 0.047 0.000 2.577 80 N HA 0.112 4.852 4.740 0.000 0.000 0.285 80 N C 0.771 176.285 175.510 0.007 0.000 1.658 80 N CA -0.178 52.877 53.050 0.009 0.000 0.865 80 N CB -0.072 38.406 38.487 -0.016 0.000 1.419 80 N HN -0.019 nan 8.380 nan 0.000 0.495 81 L N -0.068 121.176 121.223 0.036 0.000 2.083 81 L HA -0.137 4.203 4.340 0.000 0.000 0.209 81 L C 1.721 178.664 176.870 0.120 0.000 1.083 81 L CA 1.187 56.103 54.840 0.127 0.000 0.752 81 L CB -0.144 41.958 42.059 0.071 0.000 0.899 81 L HN 0.188 nan 8.230 nan 0.000 0.433 82 K N 0.279 120.649 120.400 -0.051 0.000 2.026 82 K HA -0.091 4.229 4.320 0.000 0.000 0.208 82 K C 2.113 178.663 176.600 -0.083 0.000 1.048 82 K CA 1.364 57.553 56.287 -0.162 0.000 0.929 82 K CB -0.790 31.454 32.500 -0.428 0.000 0.713 82 K HN 0.314 nan 8.250 nan 0.000 0.439 83 G N -0.118 108.634 108.800 -0.081 0.000 2.402 83 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 83 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 83 G C 1.489 176.317 174.900 -0.120 0.000 1.162 83 G CA 1.294 46.345 45.100 -0.082 0.000 0.777 83 G HN 0.248 nan 8.290 nan 0.000 0.539 84 T N 0.777 115.233 114.554 -0.162 0.000 2.759 84 T HA -0.076 4.274 4.350 0.000 0.000 0.269 84 T C 1.671 176.078 174.700 -0.489 0.000 1.042 84 T CA 0.975 62.869 62.100 -0.344 0.000 1.140 84 T CB -0.268 68.352 68.868 -0.413 0.000 0.864 84 T HN 0.275 nan 8.240 nan 0.000 0.455 85 F N 0.453 120.317 119.950 -0.142 0.000 2.695 85 F HA 0.500 5.027 4.527 0.000 0.000 0.303 85 F C 2.085 177.810 175.800 -0.125 0.000 1.091 85 F CA -0.439 57.466 58.000 -0.158 0.000 1.300 85 F CB -0.445 38.420 39.000 -0.225 0.000 1.071 85 F HN 0.061 nan 8.300 nan 0.000 0.578 86 A N 0.290 123.121 122.820 0.019 0.000 1.869 86 A HA -0.272 4.048 4.320 0.000 0.000 0.218 86 A C 2.327 179.912 177.584 0.002 0.000 1.203 86 A CA 2.819 54.865 52.037 0.017 0.000 0.638 86 A CB -1.295 17.704 19.000 -0.001 0.000 0.831 86 A HN 0.313 nan 8.150 nan 0.000 0.450 87 T N 0.232 114.775 114.554 -0.019 0.000 2.746 87 T HA -0.081 4.269 4.350 0.000 0.000 0.267 87 T C 1.819 176.528 174.700 0.014 0.000 1.039 87 T CA 1.453 63.544 62.100 -0.015 0.000 1.142 87 T CB -0.383 68.468 68.868 -0.029 0.000 0.866 87 T HN 0.358 nan 8.240 nan 0.000 0.444 88 L N 0.684 121.933 121.223 0.044 0.000 2.083 88 L HA -0.109 4.231 4.340 0.000 0.000 0.209 88 L C 2.874 179.840 176.870 0.159 0.000 1.083 88 L CA 0.984 55.908 54.840 0.141 0.000 0.752 88 L CB -0.545 41.617 42.059 0.172 0.000 0.899 88 L HN 0.283 nan 8.230 nan 0.000 0.433 89 S N -0.275 115.445 115.700 0.033 0.000 2.356 89 S HA -0.212 4.258 4.470 0.000 0.000 0.223 89 S C 1.832 176.395 174.600 -0.061 0.000 1.032 89 S CA 1.475 59.643 58.200 -0.054 0.000 1.005 89 S CB -0.092 63.062 63.200 -0.077 0.000 0.867 89 S HN 0.424 nan 8.310 nan 0.000 0.449 90 E N 0.367 120.535 120.200 -0.054 0.000 2.085 90 E HA -0.185 4.165 4.350 0.000 0.000 0.194 90 E C 2.108 178.659 176.600 -0.081 0.000 0.994 90 E CA 1.403 57.754 56.400 -0.083 0.000 0.801 90 E CB -0.352 29.314 29.700 -0.056 0.000 0.743 90 E HN 0.435 nan 8.360 nan 0.000 0.453 91 L N 0.859 122.056 121.223 -0.042 0.000 1.970 91 L HA -0.217 4.123 4.340 0.000 0.000 0.212 91 L C 2.019 178.797 176.870 -0.154 0.000 1.071 91 L CA 2.122 56.902 54.840 -0.099 0.000 0.751 91 L CB -0.632 41.363 42.059 -0.106 0.000 0.889 91 L HN 0.079 nan 8.230 nan 0.000 0.432 92 H N -1.449 117.587 119.070 -0.056 0.000 2.326 92 H HA -0.071 4.485 4.556 0.000 0.000 0.301 92 H C 2.251 177.562 175.328 -0.028 0.000 1.081 92 H CA 1.877 57.926 56.048 0.003 0.000 1.334 92 H CB -0.824 29.044 29.762 0.177 0.000 1.385 92 H HN 0.424 nan 8.280 nan 0.000 0.504 93 C N 0.602 119.908 119.300 0.010 0.000 2.762 93 C HA -0.095 4.365 4.460 0.000 0.000 0.288 93 C C 2.270 177.113 174.990 -0.244 0.000 1.272 93 C CA 0.982 59.861 59.018 -0.232 0.000 1.729 93 C CB -0.431 26.733 27.740 -0.959 0.000 2.135 93 C HN 0.624 nan 8.230 nan 0.000 0.482 94 D N 0.682 120.923 120.400 -0.265 0.000 2.312 94 D HA -0.064 4.576 4.640 0.000 0.000 0.211 94 D C 1.974 178.021 176.300 -0.421 0.000 0.964 94 D CA 0.981 54.841 54.000 -0.232 0.000 0.877 94 D CB -0.254 40.484 40.800 -0.103 0.000 0.924 94 D HN 0.549 nan 8.370 nan 0.000 0.515 95 K N 0.191 120.353 120.400 -0.397 0.000 2.266 95 K HA 0.202 4.523 4.320 0.000 0.000 0.209 95 K C 2.267 178.693 176.600 -0.290 0.000 1.065 95 K CA 0.034 56.148 56.287 -0.289 0.000 0.946 95 K CB -0.435 31.979 32.500 -0.144 0.000 1.069 95 K HN 0.118 nan 8.250 nan 0.000 0.472 96 L N 0.568 121.660 121.223 -0.217 0.000 2.492 96 L HA 0.053 4.393 4.340 0.000 0.000 0.223 96 L C -0.253 176.696 176.870 0.132 0.000 1.132 96 L CA 0.371 55.188 54.840 -0.037 0.000 0.850 96 L CB -0.769 41.217 42.059 -0.122 0.000 0.966 96 L HN 0.413 nan 8.230 nan 0.000 0.454 97 H N -1.833 117.331 119.070 0.155 0.000 2.713 97 H HA -0.125 4.431 4.556 0.000 0.000 0.311 97 H C -0.159 175.310 175.328 0.235 0.000 1.175 97 H CA -0.099 56.076 56.048 0.212 0.000 1.143 97 H CB -1.882 27.990 29.762 0.183 0.000 1.434 97 H HN 0.023 nan 8.280 nan 0.000 0.418 98 V N 0.939 120.922 119.914 0.115 0.000 2.508 98 V HA -0.010 4.111 4.120 0.000 0.000 0.281 98 V C 1.034 177.077 176.094 -0.085 0.000 1.041 98 V CA 0.077 62.279 62.300 -0.162 0.000 1.016 98 V CB 1.123 32.703 31.823 -0.405 0.000 0.984 98 V HN 0.446 nan 8.190 nan 0.000 0.478 99 D N 6.230 126.601 120.400 -0.049 0.000 2.424 99 D HA 0.123 4.763 4.640 0.000 0.000 0.244 99 D C -1.499 174.551 176.300 -0.416 0.000 1.134 99 D CA -1.010 52.894 54.000 -0.160 0.000 0.881 99 D CB 1.463 42.212 40.800 -0.085 0.000 1.191 99 D HN 0.268 nan 8.370 nan 0.000 0.445 100 P HA -0.190 nan 4.420 nan 0.000 0.216 100 P C 0.870 177.975 177.300 -0.324 0.000 1.150 100 P CA 1.070 63.889 63.100 -0.468 0.000 0.843 100 P CB 0.134 31.757 31.700 -0.128 0.000 0.787 101 E N -0.189 119.898 120.200 -0.188 0.000 2.209 101 E HA -0.196 4.154 4.350 0.000 0.000 0.196 101 E C 1.677 178.224 176.600 -0.088 0.000 0.993 101 E CA 1.327 57.674 56.400 -0.087 0.000 0.819 101 E CB -1.023 28.640 29.700 -0.061 0.000 0.745 101 E HN 0.176 nan 8.360 nan 0.000 0.477 102 N N -0.351 118.252 118.700 -0.162 0.000 2.309 102 N HA -0.127 4.613 4.740 0.000 0.000 0.182 102 N C 1.194 176.711 175.510 0.012 0.000 1.018 102 N CA 0.904 53.905 53.050 -0.082 0.000 0.876 102 N CB -0.231 38.225 38.487 -0.051 0.000 0.972 102 N HN 0.244 nan 8.380 nan 0.000 0.434 103 F N 1.510 121.465 119.950 0.009 0.000 2.186 103 F HA 0.007 4.535 4.527 0.000 0.000 0.299 103 F C 2.545 178.354 175.800 0.016 0.000 1.090 103 F CA 0.468 58.460 58.000 -0.012 0.000 1.307 103 F CB -0.795 38.171 39.000 -0.056 0.000 1.019 103 F HN 0.004 nan 8.300 nan 0.000 0.489 104 R N 0.688 121.306 120.500 0.197 0.000 2.075 104 R HA -0.120 4.220 4.340 0.000 0.000 0.232 104 R C 2.154 178.509 176.300 0.092 0.000 1.126 104 R CA 1.115 57.291 56.100 0.127 0.000 0.963 104 R CB -0.404 29.945 30.300 0.082 0.000 0.858 104 R HN 0.291 nan 8.270 nan 0.000 0.435 105 L N 0.605 121.838 121.223 0.016 0.000 2.017 105 L HA -0.211 4.129 4.340 0.000 0.000 0.208 105 L C 2.489 179.402 176.870 0.072 0.000 1.073 105 L CA 0.771 55.563 54.840 -0.080 0.000 0.745 105 L CB -0.541 41.251 42.059 -0.445 0.000 0.894 105 L HN 0.272 nan 8.230 nan 0.000 0.432 106 L N 0.421 121.722 121.223 0.130 0.000 2.083 106 L HA -0.076 4.264 4.340 0.000 0.000 0.209 106 L C 2.355 179.339 176.870 0.191 0.000 1.083 106 L CA 2.082 57.037 54.840 0.191 0.000 0.752 106 L CB -1.126 41.087 42.059 0.256 0.000 0.899 106 L HN 0.139 nan 8.230 nan 0.000 0.433 107 G N -0.936 108.000 108.800 0.227 0.000 2.418 107 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 107 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 107 G C 1.443 176.421 174.900 0.130 0.000 1.158 107 G CA 1.009 46.239 45.100 0.217 0.000 0.771 107 G HN 0.582 nan 8.290 nan 0.000 0.545 108 N N -0.301 118.478 118.700 0.132 0.000 2.270 108 N HA -0.044 4.696 4.740 0.000 0.000 0.181 108 N C 2.147 177.718 175.510 0.101 0.000 1.016 108 N CA 0.548 53.672 53.050 0.124 0.000 0.870 108 N CB 0.054 38.621 38.487 0.133 0.000 0.979 108 N HN 0.163 nan 8.380 nan 0.000 0.431 109 V N 1.346 121.329 119.914 0.115 0.000 2.427 109 V HA -0.162 3.958 4.120 0.000 0.000 0.248 109 V C 2.156 178.250 176.094 0.000 0.000 1.051 109 V CA 1.045 63.392 62.300 0.078 0.000 1.048 109 V CB -0.374 31.520 31.823 0.118 0.000 0.666 109 V HN 0.302 nan 8.190 nan 0.000 0.456 110 L N 0.017 121.228 121.223 -0.020 0.000 2.042 110 L HA -0.118 4.222 4.340 0.000 0.000 0.210 110 L C 2.334 179.132 176.870 -0.120 0.000 1.076 110 L CA 1.909 56.687 54.840 -0.104 0.000 0.749 110 L CB -0.568 41.349 42.059 -0.237 0.000 0.893 110 L HN 0.118 nan 8.230 nan 0.000 0.432 111 V N -1.116 118.765 119.914 -0.056 0.000 2.343 111 V HA -0.340 3.780 4.120 0.000 0.000 0.247 111 V C 2.638 178.602 176.094 -0.217 0.000 1.051 111 V CA 1.862 64.113 62.300 -0.081 0.000 1.036 111 V CB -0.713 31.192 31.823 0.136 0.000 0.654 111 V HN 0.662 nan 8.190 nan 0.000 0.451 112 C N -0.806 118.438 119.300 -0.093 0.000 2.425 112 C HA -0.105 4.355 4.460 0.000 0.000 0.277 112 C C 2.738 177.647 174.990 -0.134 0.000 1.280 112 C CA 0.815 59.776 59.018 -0.094 0.000 1.744 112 C CB -0.822 26.891 27.740 -0.045 0.000 1.989 112 C HN 0.443 nan 8.230 nan 0.000 0.491 113 V N 0.818 120.652 119.914 -0.134 0.000 2.427 113 V HA -0.196 3.924 4.120 0.000 0.000 0.248 113 V C 2.315 178.312 176.094 -0.161 0.000 1.051 113 V CA 1.724 63.962 62.300 -0.103 0.000 1.048 113 V CB -0.534 31.224 31.823 -0.110 0.000 0.666 113 V HN 0.558 nan 8.190 nan 0.000 0.456 114 L N -0.070 120.963 121.223 -0.316 0.000 2.056 114 L HA -0.133 4.207 4.340 0.000 0.000 0.207 114 L C 2.728 179.300 176.870 -0.496 0.000 1.078 114 L CA 1.544 56.152 54.840 -0.386 0.000 0.749 114 L CB -0.785 40.864 42.059 -0.684 0.000 0.901 114 L HN 0.358 nan 8.230 nan 0.000 0.433 115 A N -1.072 121.283 122.820 -0.775 0.000 1.902 115 A HA -0.275 4.045 4.320 0.000 0.000 0.217 115 A C 2.253 179.812 177.584 -0.040 0.000 1.181 115 A CA 1.634 53.452 52.037 -0.366 0.000 0.623 115 A CB -0.960 17.972 19.000 -0.113 0.000 0.818 115 A HN 0.515 nan 8.150 nan 0.000 0.443 116 H N -1.972 117.008 119.070 -0.151 0.000 2.353 116 H HA -0.220 4.337 4.556 0.000 0.000 0.300 116 H C 2.147 177.405 175.328 -0.117 0.000 1.090 116 H CA 2.047 58.035 56.048 -0.101 0.000 1.327 116 H CB -0.057 29.647 29.762 -0.098 0.000 1.383 116 H HN 0.734 nan 8.280 nan 0.000 0.508 117 H N -0.628 118.258 119.070 -0.307 0.000 2.395 117 H HA -0.067 4.490 4.556 0.000 0.000 0.299 117 H C 1.292 176.317 175.328 -0.505 0.000 1.070 117 H CA 1.720 57.455 56.048 -0.521 0.000 1.356 117 H CB -0.148 29.198 29.762 -0.693 0.000 1.401 117 H HN 0.215 nan 8.280 nan 0.000 0.524 118 F N 0.045 119.870 119.950 -0.208 0.000 2.749 118 F HA 0.258 4.785 4.527 0.000 0.000 0.300 118 F C 1.966 177.717 175.800 -0.083 0.000 1.103 118 F CA 0.583 58.484 58.000 -0.164 0.000 1.342 118 F CB -0.035 38.977 39.000 0.020 0.000 1.098 118 F HN 0.457 nan 8.300 nan 0.000 0.586 119 G N 0.913 109.756 108.800 0.072 0.000 2.611 119 G HA2 -0.459 3.501 3.960 0.000 0.000 0.301 119 G HA3 -0.459 3.501 3.960 0.000 0.000 0.301 119 G C 1.362 176.348 174.900 0.143 0.000 1.233 119 G CA 0.602 45.746 45.100 0.073 0.000 0.993 119 G HN 0.286 nan 8.290 nan 0.000 0.553 120 K N 0.849 121.306 120.400 0.094 0.000 2.211 120 K HA -0.116 4.204 4.320 0.000 0.000 0.204 120 K C 2.372 179.032 176.600 0.099 0.000 1.047 120 K CA 1.972 58.312 56.287 0.087 0.000 0.935 120 K CB -0.227 32.303 32.500 0.051 0.000 0.728 120 K HN 0.614 nan 8.250 nan 0.000 0.452 121 E N -0.393 119.881 120.200 0.123 0.000 2.265 121 E HA -0.163 4.187 4.350 0.000 0.000 0.196 121 E C -0.053 176.615 176.600 0.113 0.000 0.996 121 E CA 0.320 56.778 56.400 0.096 0.000 0.832 121 E CB 0.029 29.786 29.700 0.097 0.000 0.756 121 E HN 0.158 nan 8.360 nan 0.000 0.491 122 F N 2.703 122.678 119.950 0.041 0.000 2.659 122 F HA 0.069 4.596 4.527 0.000 0.000 0.360 122 F C 0.236 176.058 175.800 0.037 0.000 1.218 122 F CA -0.241 57.778 58.000 0.032 0.000 1.317 122 F CB -0.574 38.470 39.000 0.073 0.000 1.697 122 F HN -0.184 nan 8.300 nan 0.000 0.637 123 T N 1.244 115.710 114.554 -0.146 0.000 2.802 123 T HA 0.140 4.490 4.350 0.000 0.000 0.305 123 T C -1.541 173.036 174.700 -0.204 0.000 1.053 123 T CA -1.280 60.748 62.100 -0.120 0.000 1.058 123 T CB 0.930 69.750 68.868 -0.080 0.000 0.988 123 T HN 0.156 nan 8.240 nan 0.000 0.539 124 P HA 0.001 nan 4.420 nan 0.000 0.215 124 P C -1.491 175.739 177.300 -0.117 0.000 1.153 124 P CA 1.109 64.150 63.100 -0.097 0.000 0.853 124 P CB -1.032 30.646 31.700 -0.038 0.000 0.788 125 P HA -0.084 nan 4.420 nan 0.000 0.217 125 P C 1.592 178.828 177.300 -0.106 0.000 1.151 125 P CA 0.970 64.022 63.100 -0.079 0.000 0.828 125 P CB -0.362 31.304 31.700 -0.056 0.000 0.788 126 V N 0.085 119.897 119.914 -0.170 0.000 2.343 126 V HA -0.270 3.850 4.120 0.000 0.000 0.247 126 V C 2.689 178.647 176.094 -0.228 0.000 1.051 126 V CA 1.962 64.155 62.300 -0.177 0.000 1.036 126 V CB -1.200 30.478 31.823 -0.242 0.000 0.654 126 V HN 0.205 nan 8.190 nan 0.000 0.451 127 Q N 0.063 119.555 119.800 -0.514 0.000 2.124 127 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 127 Q C 2.214 178.206 176.000 -0.013 0.000 0.977 127 Q CA 1.958 57.537 55.803 -0.375 0.000 0.850 127 Q CB -0.280 28.286 28.738 -0.286 0.000 0.901 127 Q HN 0.617 nan 8.270 nan 0.000 0.429 128 A N 0.886 123.680 122.820 -0.043 0.000 1.908 128 A HA -0.137 4.183 4.320 0.000 0.000 0.218 128 A C 2.304 179.895 177.584 0.013 0.000 1.181 128 A CA 1.761 53.799 52.037 0.001 0.000 0.627 128 A CB -1.014 17.975 19.000 -0.017 0.000 0.818 128 A HN 0.587 nan 8.150 nan 0.000 0.445 129 A N -1.544 121.270 122.820 -0.011 0.000 1.877 129 A HA -0.089 4.232 4.320 0.000 0.000 0.216 129 A C 2.095 179.637 177.584 -0.070 0.000 1.186 129 A CA 1.556 53.559 52.037 -0.057 0.000 0.620 129 A CB -0.858 18.081 19.000 -0.100 0.000 0.822 129 A HN 0.565 nan 8.150 nan 0.000 0.443 130 Y N 0.351 120.665 120.300 0.023 0.000 2.274 130 Y HA -0.221 4.329 4.550 0.000 0.000 0.290 130 Y C 2.838 178.790 175.900 0.087 0.000 1.145 130 Y CA 1.758 59.912 58.100 0.090 0.000 1.203 130 Y CB -0.039 38.560 38.460 0.231 0.000 0.984 130 Y HN 0.330 nan 8.280 nan 0.000 0.533 131 Q N 0.444 120.367 119.800 0.205 0.000 2.124 131 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 131 Q C 2.028 178.076 176.000 0.080 0.000 0.977 131 Q CA 1.400 57.290 55.803 0.146 0.000 0.850 131 Q CB -0.311 28.494 28.738 0.112 0.000 0.901 131 Q HN 0.516 nan 8.270 nan 0.000 0.429 132 K N 0.019 120.438 120.400 0.032 0.000 2.057 132 K HA -0.091 4.229 4.320 0.000 0.000 0.207 132 K C 2.227 178.814 176.600 -0.020 0.000 1.049 132 K CA 1.300 57.581 56.287 -0.009 0.000 0.931 132 K CB -0.090 32.388 32.500 -0.036 0.000 0.714 132 K HN -0.002 nan 8.250 nan 0.000 0.440 133 V N 1.463 121.359 119.914 -0.030 0.000 2.261 133 V HA -0.220 3.900 4.120 0.000 0.000 0.246 133 V C 2.408 178.535 176.094 0.055 0.000 1.047 133 V CA 1.943 64.224 62.300 -0.031 0.000 1.015 133 V CB -0.607 31.150 31.823 -0.109 0.000 0.642 133 V HN 0.248 nan 8.190 nan 0.000 0.446 134 V N -0.781 119.220 119.914 0.145 0.000 2.626 134 V HA -0.073 4.047 4.120 0.000 0.000 0.252 134 V C 2.412 178.569 176.094 0.106 0.000 1.067 134 V CA 1.744 64.176 62.300 0.219 0.000 1.081 134 V CB -1.242 30.738 31.823 0.262 0.000 0.686 134 V HN 0.377 nan 8.190 nan 0.000 0.468 135 A N 1.476 124.334 122.820 0.063 0.000 1.898 135 A HA 0.122 4.442 4.320 0.000 0.000 0.216 135 A C 2.397 179.969 177.584 -0.020 0.000 1.181 135 A CA 1.746 53.802 52.037 0.031 0.000 0.620 135 A CB -1.456 17.559 19.000 0.025 0.000 0.819 135 A HN 0.665 nan 8.150 nan 0.000 0.442 136 G N -0.444 108.327 108.800 -0.049 0.000 2.418 136 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 136 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 136 G C 1.515 176.301 174.900 -0.190 0.000 1.158 136 G CA 1.292 46.334 45.100 -0.096 0.000 0.771 136 G HN 0.305 nan 8.290 nan 0.000 0.545 137 V N 1.525 121.288 119.914 -0.251 0.000 2.343 137 V HA -0.129 3.991 4.120 0.000 0.000 0.247 137 V C 3.329 179.054 176.094 -0.615 0.000 1.051 137 V CA 2.049 63.981 62.300 -0.613 0.000 1.036 137 V CB -0.841 30.590 31.823 -0.653 0.000 0.654 137 V HN 0.481 nan 8.190 nan 0.000 0.451 138 A N 0.121 122.769 122.820 -0.287 0.000 1.902 138 A HA -0.272 4.048 4.320 0.000 0.000 0.217 138 A C 2.220 179.751 177.584 -0.089 0.000 1.181 138 A CA 2.045 53.986 52.037 -0.160 0.000 0.623 138 A CB -0.801 18.238 19.000 0.064 0.000 0.818 138 A HN 0.615 nan 8.150 nan 0.000 0.443 139 N N 0.354 119.028 118.700 -0.043 0.000 2.142 139 N HA -0.131 4.609 4.740 0.000 0.000 0.186 139 N C 1.923 177.424 175.510 -0.016 0.000 1.023 139 N CA 1.416 54.515 53.050 0.081 0.000 0.852 139 N CB -0.207 38.334 38.487 0.089 0.000 0.998 139 N HN 0.367 nan 8.380 nan 0.000 0.424 140 A N 1.399 124.103 122.820 -0.192 0.000 1.902 140 A HA -0.049 4.271 4.320 0.000 0.000 0.217 140 A C 2.346 179.769 177.584 -0.268 0.000 1.181 140 A CA 0.744 52.646 52.037 -0.226 0.000 0.623 140 A CB -0.683 18.158 19.000 -0.264 0.000 0.818 140 A HN 0.334 nan 8.150 nan 0.000 0.443 141 L N -1.004 119.903 121.223 -0.526 0.000 2.275 141 L HA -0.099 4.241 4.340 0.000 0.000 0.215 141 L C 2.656 179.308 176.870 -0.363 0.000 1.119 141 L CA 0.818 55.271 54.840 -0.646 0.000 0.790 141 L CB -0.145 41.097 42.059 -1.362 0.000 0.919 141 L HN 0.431 nan 8.230 nan 0.000 0.443 142 A N -2.253 120.505 122.820 -0.105 0.000 2.238 142 A HA -0.115 4.206 4.320 0.000 0.000 0.210 142 A C 1.987 179.402 177.584 -0.281 0.000 1.179 142 A CA 0.092 52.204 52.037 0.124 0.000 0.827 142 A CB -0.741 18.452 19.000 0.321 0.000 0.856 142 A HN 0.435 nan 8.150 nan 0.000 0.488 143 H N 0.902 119.742 119.070 -0.384 0.000 2.362 143 H HA -0.149 4.408 4.556 0.000 0.000 0.294 143 H C 0.569 175.722 175.328 -0.291 0.000 1.113 143 H CA 1.533 57.358 56.048 -0.371 0.000 1.253 143 H CB 0.221 29.891 29.762 -0.154 0.000 1.363 143 H HN 0.189 nan 8.280 nan 0.000 0.494 144 K N 0.510 120.717 120.400 -0.321 0.000 2.668 144 K HA -0.078 4.242 4.320 0.000 0.000 0.204 144 K C 0.099 176.520 176.600 -0.299 0.000 1.016 144 K CA 0.414 56.497 56.287 -0.340 0.000 1.131 144 K CB -0.260 32.051 32.500 -0.316 0.000 0.891 144 K HN 0.523 nan 8.250 nan 0.000 0.499 145 Y N -1.337 118.848 120.300 -0.191 0.000 2.423 145 Y HA 0.176 4.726 4.550 -0.000 0.000 0.257 145 Y C 0.813 176.742 175.900 0.049 0.000 1.087 145 Y CA -0.765 57.297 58.100 -0.064 0.000 1.258 145 Y CB 0.193 38.640 38.460 -0.022 0.000 1.237 145 Y HN 0.156 nan 8.280 nan 0.000 0.517 146 H N 0.000 119.119 119.070 0.081 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.065 56.048 0.028 0.000 1.023 146 H CB 0.000 29.794 29.762 0.053 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496