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 1k44_1_D DATA FIRST_RESID 2 DATA SEQUENCE TERTLVLIKP DGIERQLIGE IISRIERKGL TIAALQLRTV SAELASQHYA DATA SEQUENCE EHEGKPFFGS LLEFITSGPV VAAIVEGTRA IAAVRQLAGG TDPVQAAAPG DATA SEQUENCE TIRGDFALET QFNLVHGSDS AESAQREIAL WFPGA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 E N 2.394 122.592 120.200 -0.004 0.000 2.302 3 E HA 0.832 5.182 4.350 -0.001 0.000 0.255 3 E C -0.254 176.342 176.600 -0.006 0.000 1.099 3 E CA -1.192 55.207 56.400 -0.002 0.000 0.929 3 E CB 1.720 31.421 29.700 0.001 0.000 1.203 3 E HN 0.267 nan 8.360 nan 0.000 0.459 4 R N -0.672 119.827 120.500 -0.001 0.000 2.725 4 R HA 0.536 4.875 4.340 -0.001 0.000 0.277 4 R C -1.182 175.120 176.300 0.004 0.000 0.987 4 R CA -0.494 55.603 56.100 -0.005 0.000 0.901 4 R CB 2.530 32.827 30.300 -0.005 0.000 1.207 4 R HN 0.570 nan 8.270 nan 0.000 0.463 5 T N 1.186 115.739 114.554 -0.001 0.000 2.883 5 T HA 0.515 4.865 4.350 -0.001 0.000 0.301 5 T C -1.833 172.872 174.700 0.008 0.000 1.158 5 T CA -0.642 61.460 62.100 0.003 0.000 1.007 5 T CB 1.283 70.139 68.868 -0.021 0.000 1.186 5 T HN 0.317 nan 8.240 nan 0.000 0.499 6 L N 3.680 124.915 121.223 0.020 0.000 2.309 6 L HA 0.841 5.180 4.340 -0.001 0.000 0.282 6 L C -1.179 175.661 176.870 -0.050 0.000 1.036 6 L CA -0.254 54.604 54.840 0.029 0.000 0.806 6 L CB 1.378 43.491 42.059 0.091 0.000 1.220 6 L HN 0.467 nan 8.230 nan 0.000 0.429 7 V N 6.224 126.104 119.914 -0.057 0.000 2.588 7 V HA 0.495 4.615 4.120 -0.001 0.000 0.304 7 V C -0.376 175.648 176.094 -0.115 0.000 1.042 7 V CA -0.572 61.679 62.300 -0.082 0.000 0.877 7 V CB 1.793 33.583 31.823 -0.056 0.000 0.996 7 V HN 0.606 nan 8.190 nan 0.000 0.425 8 L N 5.415 126.581 121.223 -0.095 0.000 2.362 8 L HA 0.615 4.955 4.340 -0.001 0.000 0.275 8 L C -0.806 176.028 176.870 -0.059 0.000 0.998 8 L CA -0.524 54.211 54.840 -0.175 0.000 0.820 8 L CB 2.241 44.136 42.059 -0.273 0.000 1.270 8 L HN 0.503 nan 8.230 nan 0.000 0.415 9 I N 3.736 124.264 120.570 -0.070 0.000 2.330 9 I HA 0.233 4.402 4.170 -0.001 0.000 0.286 9 I C 0.145 176.253 176.117 -0.015 0.000 1.025 9 I CA -0.592 60.697 61.300 -0.018 0.000 1.197 9 I CB 1.073 39.058 38.000 -0.025 0.000 1.358 9 I HN 0.545 nan 8.210 nan 0.000 0.467 10 K N 6.850 127.279 120.400 0.047 0.000 2.187 10 K HA 0.139 4.458 4.320 -0.001 0.000 0.247 10 K C -1.584 175.030 176.600 0.024 0.000 1.019 10 K CA -1.159 55.166 56.287 0.063 0.000 0.893 10 K CB 0.163 32.813 32.500 0.251 0.000 1.025 10 K HN 0.211 nan 8.250 nan 0.000 0.500 11 P HA -0.257 nan 4.420 nan 0.000 0.217 11 P C 0.583 177.899 177.300 0.027 0.000 1.151 11 P CA 1.564 64.593 63.100 -0.118 0.000 0.849 11 P CB 0.033 31.512 31.700 -0.368 0.000 0.787 12 D N -1.140 119.391 120.400 0.217 0.000 2.178 12 D HA -0.094 4.545 4.640 -0.001 0.000 0.202 12 D C 2.163 178.514 176.300 0.085 0.000 0.974 12 D CA 1.636 55.748 54.000 0.188 0.000 0.841 12 D CB -1.479 39.520 40.800 0.331 0.000 0.953 12 D HN 0.167 nan 8.370 nan 0.000 0.478 13 G N 0.953 109.807 108.800 0.089 0.000 2.408 13 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.217 13 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.217 13 G C 1.913 176.798 174.900 -0.025 0.000 1.150 13 G CA 0.472 45.584 45.100 0.020 0.000 0.776 13 G HN 0.311 nan 8.290 nan 0.000 0.542 14 I N 0.202 120.762 120.570 -0.017 0.000 2.286 14 I HA -0.077 4.092 4.170 -0.001 0.000 0.245 14 I C 2.601 178.696 176.117 -0.037 0.000 1.104 14 I CA 1.133 62.413 61.300 -0.033 0.000 1.397 14 I CB -0.202 37.778 38.000 -0.033 0.000 1.072 14 I HN 0.259 nan 8.210 nan 0.000 0.417 15 E N 1.391 121.573 120.200 -0.030 0.000 2.204 15 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 15 E C 1.924 178.498 176.600 -0.043 0.000 0.990 15 E CA 0.941 57.319 56.400 -0.036 0.000 0.821 15 E CB 0.156 29.835 29.700 -0.035 0.000 0.750 15 E HN 0.390 nan 8.360 nan 0.000 0.477 16 R N 0.016 120.487 120.500 -0.049 0.000 2.334 16 R HA 0.072 4.411 4.340 -0.001 0.000 0.220 16 R C -0.159 176.090 176.300 -0.085 0.000 0.917 16 R CA 0.213 56.276 56.100 -0.062 0.000 1.073 16 R CB 0.215 30.478 30.300 -0.062 0.000 1.056 16 R HN 0.177 nan 8.270 nan 0.000 0.506 17 Q N 0.102 119.856 119.800 -0.078 0.000 2.460 17 Q HA -0.170 4.170 4.340 -0.001 0.000 0.311 17 Q C -0.164 175.759 176.000 -0.127 0.000 1.396 17 Q CA 0.360 56.113 55.803 -0.083 0.000 0.838 17 Q CB -1.556 27.143 28.738 -0.065 0.000 1.140 17 Q HN 0.398 nan 8.270 nan 0.000 0.415 18 L N -0.787 120.345 121.223 -0.152 0.000 3.014 18 L HA 0.243 4.582 4.340 -0.001 0.000 0.263 18 L C 1.565 178.346 176.870 -0.148 0.000 1.207 18 L CA -0.262 54.442 54.840 -0.227 0.000 1.017 18 L CB 0.127 41.971 42.059 -0.357 0.000 1.360 18 L HN 0.387 nan 8.230 nan 0.000 0.560 19 I N 0.511 121.025 120.570 -0.093 0.000 2.099 19 I HA -0.223 3.946 4.170 -0.001 0.000 0.239 19 I C 2.582 178.668 176.117 -0.052 0.000 1.066 19 I CA 1.926 63.190 61.300 -0.060 0.000 1.324 19 I CB -0.583 37.391 38.000 -0.042 0.000 1.037 19 I HN 0.371 nan 8.210 nan 0.000 0.401 20 G N 0.206 108.976 108.800 -0.051 0.000 2.418 20 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 20 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 20 G C 1.506 176.386 174.900 -0.033 0.000 1.158 20 G CA 1.058 46.138 45.100 -0.035 0.000 0.771 20 G HN 0.365 nan 8.290 nan 0.000 0.545 21 E N 0.771 120.935 120.200 -0.059 0.000 2.038 21 E HA -0.115 4.235 4.350 -0.001 0.000 0.195 21 E C 2.416 179.012 176.600 -0.007 0.000 1.000 21 E CA 1.070 57.445 56.400 -0.042 0.000 0.803 21 E CB -0.435 29.179 29.700 -0.143 0.000 0.750 21 E HN 0.500 nan 8.360 nan 0.000 0.448 22 I N 0.132 120.680 120.570 -0.037 0.000 2.226 22 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 22 I C 2.331 178.451 176.117 0.006 0.000 1.100 22 I CA 1.041 62.342 61.300 0.001 0.000 1.374 22 I CB -0.246 37.744 38.000 -0.017 0.000 1.057 22 I HN 0.184 nan 8.210 nan 0.000 0.413 23 I N -0.185 120.381 120.570 -0.007 0.000 2.252 23 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 23 I C 2.636 178.754 176.117 0.002 0.000 1.102 23 I CA 1.021 62.318 61.300 -0.005 0.000 1.385 23 I CB -0.267 37.727 38.000 -0.011 0.000 1.064 23 I HN 0.121 nan 8.210 nan 0.000 0.414 24 S N 0.598 116.302 115.700 0.006 0.000 2.365 24 S HA -0.196 4.274 4.470 -0.001 0.000 0.225 24 S C 2.053 176.665 174.600 0.019 0.000 1.039 24 S CA 1.356 59.563 58.200 0.012 0.000 1.033 24 S CB -0.275 62.936 63.200 0.018 0.000 0.887 24 S HN 0.373 nan 8.310 nan 0.000 0.447 25 R N 0.404 120.923 120.500 0.031 0.000 2.096 25 R HA -0.009 4.331 4.340 -0.001 0.000 0.235 25 R C 2.175 178.487 176.300 0.020 0.000 1.127 25 R CA 1.264 57.385 56.100 0.036 0.000 0.968 25 R CB -0.520 29.815 30.300 0.059 0.000 0.861 25 R HN 0.433 nan 8.270 nan 0.000 0.440 26 I N 0.754 121.331 120.570 0.013 0.000 2.286 26 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 26 I C 2.107 178.224 176.117 -0.000 0.000 1.104 26 I CA 1.341 62.642 61.300 0.003 0.000 1.397 26 I CB -0.234 37.763 38.000 -0.004 0.000 1.072 26 I HN 0.186 nan 8.210 nan 0.000 0.417 27 E N 0.978 121.178 120.200 0.000 0.000 2.051 27 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 27 E C 2.196 178.796 176.600 0.001 0.000 0.991 27 E CA 1.272 57.671 56.400 -0.002 0.000 0.799 27 E CB -0.151 29.548 29.700 -0.002 0.000 0.748 27 E HN 0.523 nan 8.360 nan 0.000 0.449 28 R N 1.045 121.548 120.500 0.005 0.000 2.235 28 R HA -0.043 4.296 4.340 -0.001 0.000 0.213 28 R C 1.921 178.223 176.300 0.004 0.000 1.059 28 R CA 1.142 57.246 56.100 0.006 0.000 0.997 28 R CB -0.088 30.218 30.300 0.010 0.000 0.884 28 R HN -0.119 nan 8.270 nan 0.000 0.462 29 K N 0.649 121.051 120.400 0.004 0.000 2.432 29 K HA 0.034 4.354 4.320 -0.001 0.000 0.196 29 K C 0.967 177.567 176.600 -0.001 0.000 1.038 29 K CA 1.194 57.482 56.287 0.002 0.000 0.986 29 K CB 0.012 32.513 32.500 0.002 0.000 0.782 29 K HN 0.463 nan 8.250 nan 0.000 0.485 30 G N -0.416 108.382 108.800 -0.002 0.000 2.179 30 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 30 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 30 G C -0.173 174.722 174.900 -0.007 0.000 0.990 30 G CA 0.166 45.263 45.100 -0.004 0.000 0.646 30 G HN 0.181 nan 8.290 nan 0.000 0.517 31 L N 1.353 122.571 121.223 -0.008 0.000 2.421 31 L HA 0.715 5.054 4.340 -0.001 0.000 0.263 31 L C 1.139 177.999 176.870 -0.016 0.000 1.122 31 L CA -0.059 54.774 54.840 -0.013 0.000 0.804 31 L CB 1.428 43.479 42.059 -0.014 0.000 1.150 31 L HN 0.354 nan 8.230 nan 0.000 0.457 32 T N -1.304 113.237 114.554 -0.021 0.000 2.885 32 T HA 0.600 4.950 4.350 -0.001 0.000 0.285 32 T C -0.475 174.204 174.700 -0.035 0.000 1.019 32 T CA -0.724 61.361 62.100 -0.025 0.000 1.010 32 T CB 1.503 70.356 68.868 -0.025 0.000 1.022 32 T HN 0.169 nan 8.240 nan 0.000 0.466 33 I N 3.168 123.716 120.570 -0.037 0.000 2.308 33 I HA 0.423 4.593 4.170 -0.001 0.000 0.293 33 I C 1.315 177.392 176.117 -0.067 0.000 1.078 33 I CA -0.384 60.886 61.300 -0.049 0.000 1.292 33 I CB 0.640 38.618 38.000 -0.037 0.000 1.423 33 I HN 0.984 nan 8.210 nan 0.000 0.493 34 A N 5.115 127.878 122.820 -0.095 0.000 2.030 34 A HA 0.681 5.000 4.320 -0.001 0.000 0.215 34 A C 1.020 178.499 177.584 -0.174 0.000 1.164 34 A CA 0.918 52.885 52.037 -0.117 0.000 0.697 34 A CB 0.079 19.007 19.000 -0.120 0.000 0.827 34 A HN 0.665 nan 8.150 nan 0.000 0.457 35 A N -1.018 121.660 122.820 -0.236 0.000 2.520 35 A HA 0.667 4.987 4.320 -0.001 0.000 0.298 35 A C -1.579 175.901 177.584 -0.173 0.000 1.051 35 A CA -0.368 51.471 52.037 -0.330 0.000 0.690 35 A CB 1.252 19.728 19.000 -0.874 0.000 1.281 35 A HN 0.863 nan 8.150 nan 0.000 0.402 36 L N 0.979 122.186 121.223 -0.027 0.000 2.505 36 L HA 0.730 5.069 4.340 -0.001 0.000 0.266 36 L C -0.878 176.080 176.870 0.146 0.000 0.954 36 L CA 0.205 55.088 54.840 0.072 0.000 0.852 36 L CB 2.024 44.096 42.059 0.022 0.000 1.282 36 L HN 0.894 nan 8.230 nan 0.000 0.403 37 Q N 3.710 123.625 119.800 0.192 0.000 2.327 37 Q HA 0.471 4.811 4.340 -0.001 0.000 0.265 37 Q C -2.121 173.934 176.000 0.091 0.000 0.993 37 Q CA -0.757 55.140 55.803 0.156 0.000 0.885 37 Q CB 2.317 31.197 28.738 0.237 0.000 1.379 37 Q HN 0.724 nan 8.270 nan 0.000 0.408 38 L N 4.291 125.547 121.223 0.056 0.000 2.292 38 L HA 0.677 5.016 4.340 -0.001 0.000 0.284 38 L C -1.170 175.718 176.870 0.030 0.000 1.065 38 L CA 0.464 55.322 54.840 0.029 0.000 0.806 38 L CB 0.811 42.879 42.059 0.015 0.000 1.175 38 L HN 0.766 nan 8.230 nan 0.000 0.431 39 R N 0.973 121.489 120.500 0.028 0.000 2.712 39 R HA 0.672 5.012 4.340 -0.001 0.000 0.272 39 R C -1.085 175.229 176.300 0.022 0.000 1.032 39 R CA -0.420 55.695 56.100 0.025 0.000 0.874 39 R CB 0.277 30.596 30.300 0.031 0.000 1.256 39 R HN 0.523 nan 8.270 nan 0.000 0.468 40 T N -1.200 113.355 114.554 0.002 0.000 2.899 40 T HA 0.610 4.959 4.350 -0.001 0.000 0.284 40 T C -0.041 174.649 174.700 -0.017 0.000 1.004 40 T CA -0.820 61.273 62.100 -0.011 0.000 1.043 40 T CB 1.391 70.244 68.868 -0.025 0.000 1.013 40 T HN 0.315 nan 8.240 nan 0.000 0.518 41 V N 2.782 122.681 119.914 -0.025 0.000 2.384 41 V HA 0.473 4.592 4.120 -0.001 0.000 0.287 41 V C 0.707 176.752 176.094 -0.083 0.000 1.020 41 V CA -0.890 61.372 62.300 -0.063 0.000 0.850 41 V CB 1.160 32.980 31.823 -0.004 0.000 0.987 41 V HN 1.209 nan 8.190 nan 0.000 0.436 42 S N 4.165 119.792 115.700 -0.122 0.000 2.603 42 S HA 0.511 4.981 4.470 -0.001 0.000 0.268 42 S C 1.391 175.942 174.600 -0.081 0.000 1.317 42 S CA 0.072 58.216 58.200 -0.093 0.000 1.012 42 S CB 1.662 64.800 63.200 -0.104 0.000 0.926 42 S HN 1.052 nan 8.310 nan 0.000 0.539 43 A N 0.976 123.766 122.820 -0.050 0.000 1.940 43 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 43 A C 2.116 179.683 177.584 -0.028 0.000 1.176 43 A CA 1.764 53.784 52.037 -0.029 0.000 0.631 43 A CB -1.129 17.863 19.000 -0.014 0.000 0.814 43 A HN 1.023 nan 8.150 nan 0.000 0.446 44 E N -0.598 119.574 120.200 -0.047 0.000 2.023 44 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 44 E C 1.928 178.480 176.600 -0.080 0.000 1.003 44 E CA 1.550 57.921 56.400 -0.049 0.000 0.809 44 E CB -0.258 29.403 29.700 -0.065 0.000 0.755 44 E HN 0.418 nan 8.360 nan 0.000 0.449 45 L N 0.981 122.106 121.223 -0.163 0.000 2.042 45 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 45 L C 2.281 179.028 176.870 -0.204 0.000 1.076 45 L CA 2.232 56.900 54.840 -0.287 0.000 0.749 45 L CB -0.843 40.910 42.059 -0.510 0.000 0.893 45 L HN 0.235 nan 8.230 nan 0.000 0.432 46 A N -1.707 121.051 122.820 -0.104 0.000 1.902 46 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 46 A C 2.405 180.079 177.584 0.151 0.000 1.181 46 A CA 2.019 54.081 52.037 0.041 0.000 0.623 46 A CB -0.913 18.128 19.000 0.067 0.000 0.818 46 A HN 0.523 nan 8.150 nan 0.000 0.443 47 S N -0.373 115.396 115.700 0.115 0.000 2.368 47 S HA -0.205 4.265 4.470 -0.001 0.000 0.225 47 S C 2.122 176.854 174.600 0.221 0.000 1.030 47 S CA 1.665 60.004 58.200 0.231 0.000 0.999 47 S CB -0.320 62.991 63.200 0.186 0.000 0.844 47 S HN 0.725 nan 8.310 nan 0.000 0.459 48 Q N -0.044 119.811 119.800 0.093 0.000 2.079 48 Q HA -0.120 4.220 4.340 -0.001 0.000 0.200 48 Q C 2.145 178.181 176.000 0.061 0.000 0.974 48 Q CA 1.251 57.084 55.803 0.050 0.000 0.840 48 Q CB -0.260 28.460 28.738 -0.030 0.000 0.898 48 Q HN 0.630 nan 8.270 nan 0.000 0.430 49 H N -0.617 118.418 119.070 -0.059 0.000 2.321 49 H HA -0.124 4.431 4.556 -0.001 0.000 0.300 49 H C 0.478 175.746 175.328 -0.100 0.000 1.087 49 H CA 1.244 57.225 56.048 -0.113 0.000 1.319 49 H CB 0.282 29.917 29.762 -0.212 0.000 1.379 49 H HN 0.268 nan 8.280 nan 0.000 0.501 50 Y N 0.327 120.758 120.300 0.219 0.000 2.645 50 Y HA 0.291 4.840 4.550 -0.001 0.000 0.307 50 Y C 1.970 178.077 175.900 0.344 0.000 1.151 50 Y CA 0.196 58.473 58.100 0.295 0.000 1.291 50 Y CB -0.305 38.395 38.460 0.400 0.000 1.135 50 Y HN 0.263 nan 8.280 nan 0.000 0.523 51 A N 0.240 123.227 122.820 0.277 0.000 1.927 51 A HA -0.302 4.018 4.320 -0.001 0.000 0.220 51 A C 2.125 179.718 177.584 0.015 0.000 1.185 51 A CA 2.159 54.281 52.037 0.142 0.000 0.639 51 A CB -0.429 18.602 19.000 0.051 0.000 0.820 51 A HN 0.566 nan 8.150 nan 0.000 0.451 52 E N -0.894 119.270 120.200 -0.059 0.000 2.169 52 E HA -0.237 4.113 4.350 -0.001 0.000 0.202 52 E C 0.995 177.404 176.600 -0.317 0.000 1.016 52 E CA 1.491 57.743 56.400 -0.246 0.000 0.817 52 E CB -0.325 29.121 29.700 -0.423 0.000 0.736 52 E HN 0.815 nan 8.360 nan 0.000 0.462 53 H N -0.502 118.652 119.070 0.140 0.000 2.505 53 H HA 0.136 4.692 4.556 -0.001 0.000 0.289 53 H C 1.224 176.365 175.328 -0.310 0.000 1.052 53 H CA 0.108 56.199 56.048 0.071 0.000 1.156 53 H CB 0.268 30.250 29.762 0.366 0.000 1.507 53 H HN 0.280 nan 8.280 nan 0.000 0.548 54 E N 1.337 121.178 120.200 -0.598 0.000 2.160 54 E HA -0.102 4.248 4.350 -0.001 0.000 0.195 54 E C 1.994 178.125 176.600 -0.783 0.000 0.991 54 E CA 0.927 56.502 56.400 -1.375 0.000 0.810 54 E CB 0.014 29.199 29.700 -0.860 0.000 0.742 54 E HN 0.482 nan 8.360 nan 0.000 0.466 55 G N 0.401 108.956 108.800 -0.408 0.000 3.088 55 G HA2 0.010 3.969 3.960 -0.001 0.000 0.212 55 G HA3 0.010 3.969 3.960 -0.001 0.000 0.212 55 G C -0.021 174.736 174.900 -0.238 0.000 1.173 55 G CA -0.274 44.667 45.100 -0.265 0.000 0.779 55 G HN 0.037 nan 8.290 nan 0.000 0.540 56 K N -0.007 120.203 120.400 -0.317 0.000 2.106 56 K HA 0.331 4.651 4.320 -0.001 0.000 0.246 56 K C -1.799 174.565 176.600 -0.393 0.000 0.987 56 K CA -1.872 54.151 56.287 -0.440 0.000 0.904 56 K CB 1.719 33.696 32.500 -0.872 0.000 1.071 56 K HN -0.250 nan 8.250 nan 0.000 0.453 57 P HA -0.121 nan 4.420 nan 0.000 0.218 57 P C 0.580 177.828 177.300 -0.087 0.000 1.149 57 P CA 1.049 64.056 63.100 -0.155 0.000 0.817 57 P CB 0.077 31.738 31.700 -0.066 0.000 0.785 58 F N -3.659 116.309 119.950 0.029 0.000 2.732 58 F HA 0.311 4.838 4.527 -0.001 0.000 0.303 58 F C 1.628 177.427 175.800 -0.001 0.000 1.110 58 F CA -0.980 57.007 58.000 -0.022 0.000 1.355 58 F CB -1.616 37.329 39.000 -0.091 0.000 1.081 58 F HN -0.186 nan 8.300 nan 0.000 0.565 59 F N 1.989 121.831 119.950 -0.179 0.000 2.102 59 F HA 0.065 4.591 4.527 -0.001 0.000 0.298 59 F C 2.370 178.176 175.800 0.011 0.000 1.105 59 F CA 1.785 59.753 58.000 -0.054 0.000 1.239 59 F CB -0.586 38.354 39.000 -0.100 0.000 0.991 59 F HN 0.101 nan 8.300 nan 0.000 0.474 60 G N -0.669 108.137 108.800 0.010 0.000 2.418 60 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 60 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 60 G C 1.695 176.541 174.900 -0.089 0.000 1.158 60 G CA 0.976 46.029 45.100 -0.079 0.000 0.771 60 G HN 0.437 nan 8.290 nan 0.000 0.545 61 S N 0.269 115.956 115.700 -0.023 0.000 2.423 61 S HA -0.048 4.422 4.470 -0.001 0.000 0.231 61 S C 2.095 176.680 174.600 -0.026 0.000 1.014 61 S CA 0.702 58.900 58.200 -0.004 0.000 0.965 61 S CB -0.144 63.061 63.200 0.009 0.000 0.785 61 S HN 0.190 nan 8.310 nan 0.000 0.495 62 L N 1.636 122.789 121.223 -0.116 0.000 2.072 62 L HA 0.133 4.472 4.340 -0.001 0.000 0.205 62 L C 1.956 178.734 176.870 -0.153 0.000 1.079 62 L CA 1.462 56.163 54.840 -0.232 0.000 0.752 62 L CB -0.642 41.134 42.059 -0.471 0.000 0.906 62 L HN 0.284 nan 8.230 nan 0.000 0.436 63 L N -0.959 120.125 121.223 -0.230 0.000 2.093 63 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 63 L C 2.454 179.313 176.870 -0.018 0.000 1.085 63 L CA 1.479 56.245 54.840 -0.124 0.000 0.755 63 L CB -0.591 41.302 42.059 -0.277 0.000 0.904 63 L HN 0.391 nan 8.230 nan 0.000 0.435 64 E N 0.430 120.625 120.200 -0.008 0.000 2.106 64 E HA -0.268 4.082 4.350 -0.001 0.000 0.192 64 E C 2.165 178.826 176.600 0.102 0.000 0.984 64 E CA 1.227 57.652 56.400 0.040 0.000 0.806 64 E CB -0.121 29.608 29.700 0.048 0.000 0.750 64 E HN 0.417 nan 8.360 nan 0.000 0.458 65 F N 0.422 120.378 119.950 0.010 0.000 2.163 65 F HA -0.071 4.455 4.527 -0.001 0.000 0.297 65 F C 2.012 177.862 175.800 0.084 0.000 1.094 65 F CA 0.847 58.883 58.000 0.059 0.000 1.290 65 F CB -0.086 38.952 39.000 0.063 0.000 1.017 65 F HN 0.080 nan 8.300 nan 0.000 0.483 66 I N 0.765 121.319 120.570 -0.027 0.000 2.756 66 I HA -0.176 3.994 4.170 -0.001 0.000 0.262 66 I C 1.986 178.045 176.117 -0.096 0.000 1.225 66 I CA 1.888 63.146 61.300 -0.071 0.000 1.472 66 I CB -0.614 37.552 38.000 0.277 0.000 1.094 66 I HN 0.396 nan 8.210 nan 0.000 0.454 67 T N -3.814 110.696 114.554 -0.073 0.000 3.054 67 T HA 0.115 4.465 4.350 -0.001 0.000 0.255 67 T C 1.738 176.393 174.700 -0.074 0.000 1.035 67 T CA 0.404 62.469 62.100 -0.058 0.000 0.941 67 T CB -0.559 68.292 68.868 -0.028 0.000 1.026 67 T HN 0.349 nan 8.240 nan 0.000 0.533 68 S N 0.567 116.199 115.700 -0.114 0.000 2.453 68 S HA 0.422 4.892 4.470 -0.001 0.000 0.231 68 S C 1.145 175.690 174.600 -0.092 0.000 1.005 68 S CA 0.253 58.404 58.200 -0.081 0.000 0.949 68 S CB -0.274 62.893 63.200 -0.055 0.000 0.774 68 S HN 0.867 nan 8.310 nan 0.000 0.510 69 G N 0.965 109.684 108.800 -0.135 0.000 2.687 69 G HA2 0.603 4.562 3.960 -0.001 0.000 0.291 69 G HA3 0.603 4.562 3.960 -0.001 0.000 0.291 69 G C -3.399 171.446 174.900 -0.092 0.000 1.420 69 G CA -1.370 43.670 45.100 -0.101 0.000 0.796 69 G HN 0.118 nan 8.290 nan 0.000 0.485 70 P HA 0.481 nan 4.420 nan 0.000 0.274 70 P C -0.242 177.029 177.300 -0.049 0.000 1.246 70 P CA -0.220 62.855 63.100 -0.042 0.000 0.795 70 P CB 1.723 33.406 31.700 -0.028 0.000 1.006 71 V N -1.639 118.260 119.914 -0.026 0.000 3.102 71 V HA 0.622 4.741 4.120 -0.001 0.000 0.312 71 V C -0.816 175.257 176.094 -0.035 0.000 1.135 71 V CA -1.018 61.257 62.300 -0.042 0.000 1.022 71 V CB 1.944 33.734 31.823 -0.055 0.000 1.056 71 V HN 0.235 nan 8.190 nan 0.000 0.436 72 V N 2.219 122.098 119.914 -0.058 0.000 2.384 72 V HA 0.847 4.966 4.120 -0.001 0.000 0.287 72 V C 0.551 176.594 176.094 -0.085 0.000 1.020 72 V CA 0.249 62.526 62.300 -0.038 0.000 0.850 72 V CB 1.103 32.912 31.823 -0.023 0.000 0.987 72 V HN 1.414 nan 8.190 nan 0.000 0.436 73 A N 4.309 127.101 122.820 -0.046 0.000 2.324 73 A HA 1.008 5.327 4.320 -0.001 0.000 0.330 73 A C -0.132 177.571 177.584 0.199 0.000 1.165 73 A CA -0.148 51.845 52.037 -0.073 0.000 0.813 73 A CB 1.534 20.421 19.000 -0.188 0.000 1.197 73 A HN 1.454 nan 8.150 nan 0.000 0.484 74 A N 1.472 124.400 122.820 0.181 0.000 2.594 74 A HA 0.694 5.013 4.320 -0.001 0.000 0.295 74 A C -1.155 176.452 177.584 0.038 0.000 1.071 74 A CA -0.386 51.719 52.037 0.113 0.000 0.685 74 A CB 0.879 19.890 19.000 0.019 0.000 1.285 74 A HN 0.735 nan 8.150 nan 0.000 0.405 75 I N 2.028 122.511 120.570 -0.145 0.000 2.330 75 I HA 0.361 4.530 4.170 -0.001 0.000 0.289 75 I C -0.664 175.393 176.117 -0.100 0.000 1.001 75 I CA -0.746 60.468 61.300 -0.143 0.000 1.193 75 I CB 1.599 39.424 38.000 -0.292 0.000 1.345 75 I HN 0.332 nan 8.210 nan 0.000 0.461 76 V N 6.498 126.379 119.914 -0.056 0.000 2.439 76 V HA 0.343 4.463 4.120 -0.001 0.000 0.282 76 V C 0.016 176.086 176.094 -0.040 0.000 1.039 76 V CA -0.438 61.835 62.300 -0.046 0.000 0.913 76 V CB 1.641 33.443 31.823 -0.035 0.000 0.983 76 V HN 0.717 nan 8.190 nan 0.000 0.460 77 E N 2.674 122.851 120.200 -0.038 0.000 2.288 77 E HA 0.754 5.103 4.350 -0.001 0.000 0.268 77 E C -0.248 176.339 176.600 -0.023 0.000 0.885 77 E CA -0.107 56.274 56.400 -0.031 0.000 0.767 77 E CB 2.305 31.982 29.700 -0.038 0.000 1.220 77 E HN 0.959 nan 8.360 nan 0.000 0.427 78 G N 1.165 109.955 108.800 -0.017 0.000 2.368 78 G HA2 0.005 3.965 3.960 -0.001 0.000 0.302 78 G HA3 0.005 3.965 3.960 -0.001 0.000 0.302 78 G C -1.004 173.890 174.900 -0.010 0.000 1.329 78 G CA -0.732 44.360 45.100 -0.013 0.000 0.935 78 G HN 0.430 nan 8.290 nan 0.000 0.590 79 T N 0.756 115.306 114.554 -0.008 0.000 2.867 79 T HA 0.359 4.709 4.350 -0.001 0.000 0.297 79 T C 1.181 175.877 174.700 -0.005 0.000 0.989 79 T CA 1.041 63.138 62.100 -0.006 0.000 1.159 79 T CB 0.361 69.227 68.868 -0.005 0.000 0.928 79 T HN 0.966 nan 8.240 nan 0.000 0.538 80 R N 0.917 121.415 120.500 -0.004 0.000 3.758 80 R HA -0.280 4.060 4.340 -0.001 0.000 0.299 80 R C 1.612 177.908 176.300 -0.006 0.000 1.182 80 R CA 0.639 56.736 56.100 -0.004 0.000 0.809 80 R CB -1.811 28.487 30.300 -0.003 0.000 1.249 80 R HN 0.853 nan 8.270 nan 0.000 0.497 81 A N 0.309 123.124 122.820 -0.008 0.000 1.903 81 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 81 A C 1.909 179.484 177.584 -0.014 0.000 1.191 81 A CA 1.948 53.978 52.037 -0.012 0.000 0.638 81 A CB -0.351 18.641 19.000 -0.014 0.000 0.823 81 A HN 0.437 nan 8.150 nan 0.000 0.451 82 I N -0.503 120.061 120.570 -0.011 0.000 2.142 82 I HA -0.296 3.874 4.170 -0.001 0.000 0.240 82 I C 2.975 179.083 176.117 -0.015 0.000 1.078 82 I CA 1.285 62.577 61.300 -0.014 0.000 1.343 82 I CB -0.410 37.588 38.000 -0.005 0.000 1.046 82 I HN 0.367 nan 8.210 nan 0.000 0.405 83 A N 0.534 123.349 122.820 -0.009 0.000 1.930 83 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 83 A C 2.520 180.099 177.584 -0.008 0.000 1.175 83 A CA 1.570 53.603 52.037 -0.007 0.000 0.627 83 A CB -0.737 18.262 19.000 -0.003 0.000 0.815 83 A HN 0.432 nan 8.150 nan 0.000 0.443 84 A N -0.493 122.322 122.820 -0.009 0.000 1.877 84 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 84 A C 2.203 179.780 177.584 -0.011 0.000 1.186 84 A CA 1.782 53.814 52.037 -0.008 0.000 0.620 84 A CB -0.956 18.039 19.000 -0.008 0.000 0.822 84 A HN 0.376 nan 8.150 nan 0.000 0.443 85 V N 0.315 120.218 119.914 -0.018 0.000 2.407 85 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 85 V C 2.692 178.771 176.094 -0.024 0.000 1.055 85 V CA 2.028 64.313 62.300 -0.024 0.000 1.049 85 V CB -0.790 31.008 31.823 -0.041 0.000 0.662 85 V HN 0.489 nan 8.190 nan 0.000 0.455 86 R N -0.365 120.120 120.500 -0.025 0.000 2.075 86 R HA -0.192 4.148 4.340 -0.001 0.000 0.232 86 R C 2.334 178.630 176.300 -0.005 0.000 1.126 86 R CA 1.649 57.738 56.100 -0.019 0.000 0.963 86 R CB -0.473 29.818 30.300 -0.014 0.000 0.858 86 R HN 0.610 nan 8.270 nan 0.000 0.435 87 Q N 0.690 120.488 119.800 -0.004 0.000 2.061 87 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 87 Q C 1.998 178.000 176.000 0.003 0.000 0.984 87 Q CA 1.337 57.140 55.803 -0.001 0.000 0.846 87 Q CB 0.032 28.769 28.738 -0.002 0.000 0.902 87 Q HN 0.113 nan 8.270 nan 0.000 0.421 88 L N 0.494 121.719 121.223 0.004 0.000 2.046 88 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 88 L C 2.378 179.262 176.870 0.022 0.000 1.077 88 L CA 2.067 56.914 54.840 0.012 0.000 0.747 88 L CB -1.158 40.908 42.059 0.012 0.000 0.896 88 L HN 0.311 nan 8.230 nan 0.000 0.432 89 A N -1.476 121.355 122.820 0.018 0.000 1.897 89 A HA 0.391 4.710 4.320 -0.001 0.000 0.215 89 A C 1.321 178.925 177.584 0.032 0.000 1.181 89 A CA 1.078 53.134 52.037 0.031 0.000 0.620 89 A CB -0.840 18.172 19.000 0.019 0.000 0.821 89 A HN 0.569 nan 8.150 nan 0.000 0.443 90 G N -2.761 106.050 108.800 0.019 0.000 2.707 90 G HA2 0.376 4.335 3.960 -0.001 0.000 0.686 90 G HA3 0.376 4.335 3.960 -0.001 0.000 0.686 90 G C 0.366 175.277 174.900 0.018 0.000 1.315 90 G CA -0.357 44.752 45.100 0.015 0.000 0.832 90 G HN 1.415 nan 8.290 nan 0.000 0.573 91 G N -0.997 107.810 108.800 0.013 0.000 2.732 91 G HA2 0.492 4.452 3.960 -0.001 0.000 0.244 91 G HA3 0.492 4.452 3.960 -0.001 0.000 0.244 91 G C 1.404 176.314 174.900 0.017 0.000 1.226 91 G CA 1.038 46.147 45.100 0.014 0.000 0.860 91 G HN 1.452 nan 8.290 nan 0.000 0.583 92 T N -0.248 114.315 114.554 0.015 0.000 2.684 92 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 92 T C 1.078 175.770 174.700 -0.012 0.000 1.036 92 T CA 1.493 63.597 62.100 0.007 0.000 1.148 92 T CB -0.122 68.744 68.868 -0.003 0.000 0.863 92 T HN 0.567 nan 8.240 nan 0.000 0.436 93 D N 2.304 122.693 120.400 -0.018 0.000 2.352 93 D HA 0.074 4.713 4.640 -0.001 0.000 0.245 93 D C -1.506 174.788 176.300 -0.011 0.000 1.224 93 D CA -2.172 51.813 54.000 -0.026 0.000 0.879 93 D CB 1.577 42.360 40.800 -0.029 0.000 1.057 93 D HN 0.112 nan 8.370 nan 0.000 0.491 94 P HA -0.131 nan 4.420 nan 0.000 0.221 94 P C 1.244 178.544 177.300 -0.001 0.000 1.145 94 P CA 0.545 63.651 63.100 0.009 0.000 0.795 94 P CB 0.676 32.393 31.700 0.028 0.000 0.775 95 V N -0.566 119.344 119.914 -0.006 0.000 2.922 95 V HA 0.047 4.166 4.120 -0.001 0.000 0.242 95 V C 2.516 178.603 176.094 -0.011 0.000 1.094 95 V CA 1.152 63.447 62.300 -0.009 0.000 1.106 95 V CB -0.596 31.222 31.823 -0.007 0.000 0.799 95 V HN 0.046 nan 8.190 nan 0.000 0.474 96 Q N -0.521 119.271 119.800 -0.012 0.000 2.391 96 Q HA 0.298 4.638 4.340 -0.001 0.000 0.211 96 Q C 1.907 177.901 176.000 -0.010 0.000 0.908 96 Q CA 0.960 56.755 55.803 -0.012 0.000 0.920 96 Q CB 0.522 29.252 28.738 -0.013 0.000 1.056 96 Q HN 0.603 nan 8.270 nan 0.000 0.523 97 A N 0.489 123.303 122.820 -0.009 0.000 2.074 97 A HA 0.484 4.804 4.320 -0.001 0.000 0.200 97 A C 0.870 178.452 177.584 -0.004 0.000 1.335 97 A CA 0.196 52.230 52.037 -0.006 0.000 0.922 97 A CB 0.292 19.290 19.000 -0.004 0.000 0.972 97 A HN 0.203 nan 8.150 nan 0.000 0.475 98 A N 0.714 123.532 122.820 -0.004 0.000 2.366 98 A HA 0.648 4.967 4.320 -0.001 0.000 0.272 98 A C 0.552 178.128 177.584 -0.013 0.000 1.135 98 A CA 0.246 52.281 52.037 -0.004 0.000 0.804 98 A CB -0.137 18.865 19.000 0.002 0.000 1.064 98 A HN 1.190 nan 8.150 nan 0.000 0.499 99 A N 4.288 127.099 122.820 -0.014 0.000 2.322 99 A HA 0.657 4.976 4.320 -0.001 0.000 0.269 99 A C -2.458 175.105 177.584 -0.035 0.000 1.094 99 A CA -1.497 50.527 52.037 -0.022 0.000 0.807 99 A CB -0.292 18.698 19.000 -0.018 0.000 1.047 99 A HN 0.621 nan 8.150 nan 0.000 0.487 100 P HA 0.345 nan 4.420 nan 0.000 0.269 100 P C 0.973 178.233 177.300 -0.066 0.000 1.209 100 P CA 1.597 64.657 63.100 -0.066 0.000 0.776 100 P CB 0.832 32.497 31.700 -0.059 0.000 0.876 101 G N 0.683 109.426 108.800 -0.094 0.000 2.232 101 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.226 101 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.226 101 G C 0.356 175.222 174.900 -0.056 0.000 0.996 101 G CA 0.273 45.329 45.100 -0.073 0.000 0.626 101 G HN 0.809 nan 8.290 nan 0.000 0.509 102 T N -1.005 113.518 114.554 -0.052 0.000 2.912 102 T HA 0.735 5.084 4.350 -0.001 0.000 0.280 102 T C 1.741 176.436 174.700 -0.008 0.000 0.989 102 T CA -0.180 61.911 62.100 -0.015 0.000 0.995 102 T CB 1.625 70.491 68.868 -0.003 0.000 1.077 102 T HN 0.174 nan 8.240 nan 0.000 0.531 103 I N 0.298 120.910 120.570 0.070 0.000 2.179 103 I HA -0.164 4.006 4.170 -0.001 0.000 0.242 103 I C 3.063 179.293 176.117 0.189 0.000 1.088 103 I CA 1.380 62.796 61.300 0.192 0.000 1.357 103 I CB -0.361 37.750 38.000 0.185 0.000 1.051 103 I HN 0.649 nan 8.210 nan 0.000 0.409 104 R N 0.580 121.144 120.500 0.107 0.000 2.090 104 R HA -0.056 4.284 4.340 -0.001 0.000 0.228 104 R C 2.445 178.765 176.300 0.034 0.000 1.110 104 R CA 1.267 57.422 56.100 0.092 0.000 0.973 104 R CB -0.633 29.706 30.300 0.065 0.000 0.869 104 R HN 0.441 nan 8.270 nan 0.000 0.440 105 G N 0.983 109.774 108.800 -0.015 0.000 2.422 105 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 105 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 105 G C 0.825 175.647 174.900 -0.130 0.000 1.146 105 G CA 0.924 45.990 45.100 -0.056 0.000 0.769 105 G HN 0.207 nan 8.290 nan 0.000 0.547 106 D N -0.300 119.940 120.400 -0.265 0.000 2.213 106 D HA 0.066 4.706 4.640 -0.001 0.000 0.205 106 D C 1.507 177.449 176.300 -0.597 0.000 0.961 106 D CA 0.551 54.221 54.000 -0.551 0.000 0.853 106 D CB -0.002 40.208 40.800 -0.984 0.000 0.967 106 D HN 0.418 nan 8.370 nan 0.000 0.496 107 F N 0.175 120.135 119.950 0.016 0.000 2.746 107 F HA 0.422 4.949 4.527 0.000 0.000 0.313 107 F C 0.849 176.666 175.800 0.028 0.000 1.095 107 F CA -0.546 57.466 58.000 0.020 0.000 1.224 107 F CB 0.228 39.241 39.000 0.022 0.000 1.060 107 F HN -0.219 nan 8.300 nan 0.000 0.584 108 A N 0.099 123.026 122.820 0.178 0.000 2.311 108 A HA 0.686 5.006 4.320 -0.001 0.000 0.334 108 A C 0.208 177.841 177.584 0.082 0.000 1.139 108 A CA -0.125 51.993 52.037 0.135 0.000 0.830 108 A CB 1.345 20.423 19.000 0.130 0.000 1.234 108 A HN 0.113 nan 8.150 nan 0.000 0.483 109 L N -0.333 120.940 121.223 0.083 0.000 2.663 109 L HA 0.333 4.672 4.340 -0.001 0.000 0.218 109 L C 0.592 177.485 176.870 0.039 0.000 1.043 109 L CA 1.332 56.205 54.840 0.056 0.000 0.876 109 L CB -0.392 41.704 42.059 0.062 0.000 1.263 109 L HN 0.832 nan 8.230 nan 0.000 0.486 110 E N -1.583 118.649 120.200 0.054 0.000 2.244 110 E HA 0.319 4.668 4.350 -0.001 0.000 0.266 110 E C 0.399 176.955 176.600 -0.073 0.000 0.914 110 E CA -0.171 56.221 56.400 -0.012 0.000 0.794 110 E CB 1.578 31.272 29.700 -0.009 0.000 1.210 110 E HN -0.151 nan 8.360 nan 0.000 0.414 111 T N 1.574 116.047 114.554 -0.136 0.000 2.788 111 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 111 T C 1.478 176.006 174.700 -0.287 0.000 1.044 111 T CA 1.364 63.363 62.100 -0.168 0.000 1.139 111 T CB -0.064 68.696 68.868 -0.179 0.000 0.867 111 T HN 0.367 nan 8.240 nan 0.000 0.454 112 Q N 0.665 120.177 119.800 -0.479 0.000 2.096 112 Q HA -0.013 4.326 4.340 -0.001 0.000 0.204 112 Q C 0.355 175.780 176.000 -0.958 0.000 0.982 112 Q CA 1.141 56.435 55.803 -0.848 0.000 0.850 112 Q CB -0.392 27.588 28.738 -1.264 0.000 0.901 112 Q HN 0.526 nan 8.270 nan 0.000 0.422 113 F N 1.412 121.218 119.950 -0.239 0.000 2.434 113 F HA 0.278 4.804 4.527 -0.001 0.000 0.316 113 F C 0.115 175.895 175.800 -0.032 0.000 1.222 113 F CA -1.318 56.584 58.000 -0.162 0.000 1.207 113 F CB -0.265 38.666 39.000 -0.116 0.000 1.466 113 F HN 0.092 nan 8.300 nan 0.000 0.545 114 N N 1.432 120.189 118.700 0.094 0.000 2.320 114 N HA 0.136 4.875 4.740 -0.001 0.000 0.237 114 N C 0.892 176.491 175.510 0.147 0.000 1.129 114 N CA -0.085 53.030 53.050 0.107 0.000 0.854 114 N CB -0.251 38.268 38.487 0.052 0.000 1.083 114 N HN 0.605 nan 8.380 nan 0.000 0.504 115 L N -3.112 118.225 121.223 0.190 0.000 4.775 115 L HA -0.327 4.013 4.340 -0.001 0.000 0.388 115 L C 0.386 177.343 176.870 0.146 0.000 1.571 115 L CA 1.873 56.814 54.840 0.168 0.000 2.261 115 L CB -1.407 40.728 42.059 0.128 0.000 1.390 115 L HN 0.293 nan 8.230 nan 0.000 0.654 116 V N -1.848 118.149 119.914 0.138 0.000 3.141 116 V HA 0.768 4.888 4.120 -0.001 0.000 0.312 116 V C -1.253 174.943 176.094 0.170 0.000 1.157 116 V CA -0.332 62.039 62.300 0.118 0.000 1.041 116 V CB 2.204 34.070 31.823 0.071 0.000 1.071 116 V HN 0.353 nan 8.190 nan 0.000 0.441 117 H N 1.068 120.163 119.070 0.041 0.000 2.894 117 H HA 0.794 5.350 4.556 -0.001 0.000 0.367 117 H C -0.511 174.832 175.328 0.026 0.000 1.144 117 H CA 0.250 56.334 56.048 0.059 0.000 1.180 117 H CB 2.072 31.887 29.762 0.088 0.000 1.758 117 H HN 0.967 nan 8.280 nan 0.000 0.541 118 G N 1.955 110.262 108.800 -0.822 0.000 2.638 118 G HA2 0.431 4.390 3.960 -0.001 0.000 0.302 118 G HA3 0.431 4.390 3.960 -0.001 0.000 0.302 118 G C -1.072 173.419 174.900 -0.682 0.000 1.365 118 G CA -0.866 43.880 45.100 -0.589 0.000 0.987 118 G HN 0.664 nan 8.290 nan 0.000 0.495 119 S N 0.375 115.875 115.700 -0.334 0.000 2.549 119 S HA 0.088 4.558 4.470 -0.001 0.000 0.286 119 S C 1.145 175.722 174.600 -0.038 0.000 1.314 119 S CA 0.342 58.497 58.200 -0.074 0.000 1.062 119 S CB 1.178 64.395 63.200 0.029 0.000 0.865 119 S HN 0.809 nan 8.310 nan 0.000 0.498 120 D N 0.726 121.147 120.400 0.034 0.000 2.347 120 D HA 0.030 4.670 4.640 -0.001 0.000 0.215 120 D C 0.642 176.958 176.300 0.027 0.000 0.976 120 D CA 0.421 54.441 54.000 0.033 0.000 0.884 120 D CB 0.046 40.886 40.800 0.066 0.000 0.915 120 D HN 0.437 nan 8.370 nan 0.000 0.526 121 S N -2.757 112.961 115.700 0.030 0.000 2.636 121 S HA 0.617 5.087 4.470 -0.001 0.000 0.266 121 S C 0.826 175.443 174.600 0.028 0.000 1.147 121 S CA -0.560 57.656 58.200 0.025 0.000 0.815 121 S CB 0.950 64.167 63.200 0.027 0.000 1.119 121 S HN 0.082 nan 8.310 nan 0.000 0.470 122 A N 0.895 123.729 122.820 0.023 0.000 1.883 122 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 122 A C 1.984 179.588 177.584 0.033 0.000 1.186 122 A CA 2.030 54.082 52.037 0.025 0.000 0.624 122 A CB -1.357 17.655 19.000 0.020 0.000 0.822 122 A HN 0.962 nan 8.150 nan 0.000 0.444 123 E N -0.271 119.948 120.200 0.030 0.000 2.070 123 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 123 E C 2.225 178.851 176.600 0.043 0.000 1.004 123 E CA 1.631 58.050 56.400 0.032 0.000 0.805 123 E CB -0.229 29.486 29.700 0.026 0.000 0.744 123 E HN 0.559 nan 8.360 nan 0.000 0.451 124 S N -0.443 115.286 115.700 0.048 0.000 2.402 124 S HA -0.084 4.385 4.470 -0.001 0.000 0.229 124 S C 1.992 176.646 174.600 0.090 0.000 1.021 124 S CA 1.167 59.406 58.200 0.066 0.000 0.974 124 S CB -0.235 63.008 63.200 0.071 0.000 0.800 124 S HN 0.434 nan 8.310 nan 0.000 0.484 125 A N 1.033 123.899 122.820 0.075 0.000 1.877 125 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 125 A C 2.193 179.837 177.584 0.099 0.000 1.186 125 A CA 1.611 53.698 52.037 0.083 0.000 0.620 125 A CB -0.803 18.229 19.000 0.053 0.000 0.822 125 A HN 0.695 nan 8.150 nan 0.000 0.443 126 Q N -1.109 118.738 119.800 0.079 0.000 2.084 126 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 126 Q C 2.422 178.481 176.000 0.098 0.000 0.978 126 Q CA 1.560 57.411 55.803 0.079 0.000 0.844 126 Q CB -0.207 28.565 28.738 0.057 0.000 0.898 126 Q HN 0.696 nan 8.270 nan 0.000 0.426 127 R N 1.081 121.637 120.500 0.092 0.000 2.070 127 R HA -0.173 4.167 4.340 -0.001 0.000 0.233 127 R C 1.872 178.262 176.300 0.150 0.000 1.137 127 R CA 1.702 57.859 56.100 0.095 0.000 0.945 127 R CB 0.038 30.380 30.300 0.070 0.000 0.845 127 R HN 0.284 nan 8.270 nan 0.000 0.430 128 E N 0.174 120.496 120.200 0.203 0.000 2.106 128 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 128 E C 2.109 178.961 176.600 0.421 0.000 0.984 128 E CA 1.385 57.998 56.400 0.355 0.000 0.806 128 E CB -0.097 29.824 29.700 0.369 0.000 0.750 128 E HN 0.436 nan 8.360 nan 0.000 0.458 129 I N 1.278 122.029 120.570 0.301 0.000 2.226 129 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 129 I C 2.593 178.899 176.117 0.315 0.000 1.100 129 I CA 0.906 62.408 61.300 0.338 0.000 1.374 129 I CB -0.357 37.777 38.000 0.223 0.000 1.057 129 I HN 0.071 nan 8.210 nan 0.000 0.413 130 A N 0.535 123.479 122.820 0.207 0.000 1.972 130 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 130 A C 2.224 179.875 177.584 0.112 0.000 1.169 130 A CA 1.491 53.615 52.037 0.145 0.000 0.635 130 A CB -0.619 18.439 19.000 0.096 0.000 0.810 130 A HN 0.347 nan 8.150 nan 0.000 0.446 131 L N -2.309 118.984 121.223 0.117 0.000 2.044 131 L HA 0.006 4.345 4.340 -0.001 0.000 0.205 131 L C 2.070 178.844 176.870 -0.160 0.000 1.075 131 L CA 1.658 56.484 54.840 -0.024 0.000 0.747 131 L CB -0.564 41.485 42.059 -0.016 0.000 0.903 131 L HN 0.604 nan 8.230 nan 0.000 0.435 132 W N -2.023 119.234 121.300 -0.071 0.000 2.640 132 W HA 0.094 4.753 4.660 -0.001 0.000 0.268 132 W C 0.431 176.626 176.519 -0.541 0.000 1.263 132 W CA 0.020 57.177 57.345 -0.313 0.000 1.344 132 W CB 0.051 29.291 29.460 -0.366 0.000 1.093 132 W HN -0.117 nan 8.180 nan 0.000 0.603 133 F N 0.620 120.701 119.950 0.218 0.000 2.550 133 F HA 0.373 4.899 4.527 -0.001 0.000 0.348 133 F C -2.415 173.433 175.800 0.079 0.000 1.219 133 F CA -2.782 55.295 58.000 0.129 0.000 1.203 133 F CB 0.279 39.351 39.000 0.120 0.000 1.436 133 F HN -0.471 nan 8.300 nan 0.000 0.541 134 P HA 0.209 nan 4.420 nan 0.000 0.267 134 P C 0.691 178.057 177.300 0.109 0.000 1.209 134 P CA 0.609 63.770 63.100 0.101 0.000 0.763 134 P CB 0.757 32.482 31.700 0.041 0.000 0.816 135 G N 1.788 110.642 108.800 0.090 0.000 2.248 135 G HA2 0.042 4.002 3.960 -0.001 0.000 0.263 135 G HA3 0.042 4.002 3.960 -0.001 0.000 0.263 135 G C 0.146 175.092 174.900 0.076 0.000 1.082 135 G CA -0.063 45.080 45.100 0.071 0.000 0.863 135 G HN 0.816 nan 8.290 nan 0.000 0.495 136 A N 0.000 122.874 122.820 0.090 0.000 2.254 136 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 136 A CA 0.000 52.074 52.037 0.062 0.000 0.836 136 A CB 0.000 19.046 19.000 0.077 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486