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 1hkn_1_F DATA FIRST_RESID 6010 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVS 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 6010 K HA 0.000 nan 4.320 nan 0.000 0.191 6010 K C 0.000 176.598 176.600 -0.003 0.000 0.988 6010 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 6010 K CB 0.000 32.500 32.500 0.000 0.000 1.064 6011 P HA 0.341 nan 4.420 nan 0.000 0.278 6011 P C -1.475 175.821 177.300 -0.007 0.000 1.258 6011 P CA -0.463 62.627 63.100 -0.017 0.000 0.811 6011 P CB 0.981 32.661 31.700 -0.033 0.000 1.063 6012 K N 0.002 120.402 120.400 0.000 0.000 2.495 6012 K HA 0.651 4.963 4.320 -0.013 0.000 0.268 6012 K C -0.987 175.634 176.600 0.035 0.000 1.008 6012 K CA -1.124 55.177 56.287 0.023 0.000 0.882 6012 K CB 1.159 33.688 32.500 0.050 0.000 1.443 6012 K HN 0.262 nan 8.250 nan 0.000 0.447 6013 L N 1.412 122.686 121.223 0.085 0.000 2.325 6013 L HA 0.479 4.811 4.340 -0.013 0.000 0.278 6013 L C -0.545 176.494 176.870 0.282 0.000 1.023 6013 L CA -1.186 53.753 54.840 0.165 0.000 0.811 6013 L CB 1.364 43.519 42.059 0.161 0.000 1.249 6013 L HN 0.423 nan 8.230 nan 0.000 0.431 6014 L N 3.131 124.536 121.223 0.304 0.000 2.283 6014 L HA 0.326 4.658 4.340 -0.013 0.000 0.281 6014 L C -0.937 176.255 176.870 0.537 0.000 1.033 6014 L CA -0.488 54.552 54.840 0.333 0.000 0.848 6014 L CB 0.783 42.861 42.059 0.033 0.000 1.226 6014 L HN 0.467 nan 8.230 nan 0.000 0.429 6015 Y N 3.832 124.361 120.300 0.382 0.000 2.350 6015 Y HA 0.217 4.759 4.550 -0.014 0.000 0.340 6015 Y C -0.026 175.923 175.900 0.082 0.000 1.006 6015 Y CA -0.497 57.678 58.100 0.124 0.000 1.166 6015 Y CB 1.167 39.638 38.460 0.019 0.000 1.168 6015 Y HN 0.557 nan 8.280 nan 0.000 0.502 6016 C N 6.254 125.186 119.300 -0.614 0.000 2.246 6016 C HA 0.253 4.705 4.460 -0.013 0.000 0.329 6016 C C 1.696 176.101 174.990 -0.975 0.000 1.221 6016 C CA 0.077 58.597 59.018 -0.830 0.000 1.697 6016 C CB -0.739 26.596 27.740 -0.675 0.000 2.312 6016 C HN 1.094 nan 8.230 nan 0.000 0.509 6017 S N 3.937 119.190 115.700 -0.744 0.000 2.419 6017 S HA -0.154 4.309 4.470 -0.013 0.000 0.235 6017 S C 1.861 176.208 174.600 -0.421 0.000 1.019 6017 S CA 2.098 59.985 58.200 -0.522 0.000 0.982 6017 S CB -0.443 62.493 63.200 -0.440 0.000 0.789 6017 S HN 0.954 nan 8.310 nan 0.000 0.490 6018 N N 1.089 119.529 118.700 -0.432 0.000 2.002 6018 N HA -0.094 4.638 4.740 -0.013 0.000 0.199 6018 N C 1.512 176.899 175.510 -0.205 0.000 1.060 6018 N CA 2.330 55.204 53.050 -0.294 0.000 0.867 6018 N CB -0.935 37.381 38.487 -0.286 0.000 1.069 6018 N HN 0.362 nan 8.380 nan 0.000 0.430 6019 G N -2.989 105.718 108.800 -0.154 0.000 3.126 6019 G HA2 0.349 4.302 3.960 -0.013 0.000 0.224 6019 G HA3 0.349 4.302 3.960 -0.013 0.000 0.224 6019 G C 0.608 175.358 174.900 -0.250 0.000 1.142 6019 G CA 0.301 45.377 45.100 -0.039 0.000 0.759 6019 G HN 0.786 nan 8.290 nan 0.000 0.550 6020 G N 0.329 108.869 108.800 -0.432 0.000 2.182 6020 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.248 6020 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.248 6020 G C 0.043 174.531 174.900 -0.685 0.000 1.042 6020 G CA -0.040 44.691 45.100 -0.615 0.000 0.775 6020 G HN 0.619 nan 8.290 nan 0.000 0.501 6021 H N -1.232 117.527 119.070 -0.519 0.000 2.502 6021 H HA 0.578 5.126 4.556 -0.013 0.000 0.338 6021 H C -0.241 174.885 175.328 -0.336 0.000 1.155 6021 H CA -0.332 55.534 56.048 -0.303 0.000 1.237 6021 H CB 1.086 30.771 29.762 -0.128 0.000 1.534 6021 H HN 0.074 nan 8.280 nan 0.000 0.523 6022 F N 1.345 121.428 119.950 0.222 0.000 2.408 6022 F HA 0.099 4.618 4.527 -0.014 0.000 0.344 6022 F C 0.356 176.263 175.800 0.178 0.000 1.112 6022 F CA -0.849 57.283 58.000 0.221 0.000 1.096 6022 F CB 0.801 39.916 39.000 0.192 0.000 1.129 6022 F HN 0.245 nan 8.300 nan 0.000 0.486 6023 L N 5.002 126.424 121.223 0.330 0.000 2.513 6023 L HA 0.187 4.519 4.340 -0.013 0.000 0.272 6023 L C 0.012 176.961 176.870 0.133 0.000 1.187 6023 L CA 0.461 55.408 54.840 0.177 0.000 0.895 6023 L CB -0.011 42.062 42.059 0.023 0.000 1.147 6023 L HN 0.685 nan 8.230 nan 0.000 0.483 6024 R N 5.480 126.040 120.500 0.102 0.000 2.599 6024 R HA 0.615 4.947 4.340 -0.013 0.000 0.295 6024 R C -1.325 175.004 176.300 0.048 0.000 0.963 6024 R CA -0.666 55.490 56.100 0.093 0.000 0.883 6024 R CB 1.028 31.401 30.300 0.122 0.000 1.171 6024 R HN 0.756 nan 8.270 nan 0.000 0.450 6025 I N 6.571 127.171 120.570 0.049 0.000 2.460 6025 I HA 0.218 4.380 4.170 -0.013 0.000 0.277 6025 I C -0.172 175.944 176.117 -0.001 0.000 1.057 6025 I CA -0.586 60.725 61.300 0.019 0.000 1.179 6025 I CB 1.221 39.223 38.000 0.004 0.000 1.329 6025 I HN 0.443 nan 8.210 nan 0.000 0.478 6026 L N 7.567 128.753 121.223 -0.062 0.000 2.461 6026 L HA 0.162 4.494 4.340 -0.013 0.000 0.272 6026 L C -0.758 176.008 176.870 -0.173 0.000 1.197 6026 L CA -1.224 53.483 54.840 -0.222 0.000 0.836 6026 L CB 0.378 42.338 42.059 -0.165 0.000 1.105 6026 L HN 0.352 nan 8.230 nan 0.000 0.477 6027 P HA -0.209 nan 4.420 nan 0.000 0.220 6027 P C 0.502 177.776 177.300 -0.042 0.000 1.144 6027 P CA 1.333 64.373 63.100 -0.100 0.000 0.800 6027 P CB -0.017 31.625 31.700 -0.096 0.000 0.772 6028 D N -1.568 118.801 120.400 -0.051 0.000 2.340 6028 D HA 0.052 4.684 4.640 -0.013 0.000 0.220 6028 D C 1.425 177.736 176.300 0.019 0.000 1.039 6028 D CA 0.648 54.639 54.000 -0.014 0.000 0.866 6028 D CB -0.680 40.107 40.800 -0.022 0.000 0.913 6028 D HN 0.264 nan 8.370 nan 0.000 0.523 6029 G N -0.055 108.765 108.800 0.032 0.000 2.175 6029 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.244 6029 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.244 6029 G C 0.275 175.232 174.900 0.095 0.000 0.982 6029 G CA 0.226 45.383 45.100 0.096 0.000 0.641 6029 G HN 0.412 nan 8.290 nan 0.000 0.527 6030 T N 1.308 115.886 114.554 0.039 0.000 2.761 6030 T HA 0.496 4.838 4.350 -0.013 0.000 0.296 6030 T C 0.365 175.080 174.700 0.026 0.000 0.934 6030 T CA -0.077 62.043 62.100 0.034 0.000 1.091 6030 T CB 2.149 71.020 68.868 0.005 0.000 0.896 6030 T HN 0.387 nan 8.240 nan 0.000 0.515 6031 V N 5.828 125.765 119.914 0.038 0.000 2.394 6031 V HA 0.552 4.664 4.120 -0.013 0.000 0.282 6031 V C -0.069 176.031 176.094 0.010 0.000 1.031 6031 V CA -0.588 61.725 62.300 0.021 0.000 0.881 6031 V CB 1.372 33.204 31.823 0.016 0.000 0.982 6031 V HN 1.062 nan 8.190 nan 0.000 0.451 6032 D N 3.338 123.744 120.400 0.010 0.000 3.103 6032 D HA 0.555 5.187 4.640 -0.013 0.000 0.337 6032 D C -0.259 176.049 176.300 0.013 0.000 1.356 6032 D CA -0.269 53.727 54.000 -0.007 0.000 0.951 6032 D CB 1.560 42.351 40.800 -0.015 0.000 1.438 6032 D HN 0.660 nan 8.370 nan 0.000 0.562 6033 G N -1.707 107.076 108.800 -0.028 0.000 2.519 6033 G HA2 0.562 4.514 3.960 -0.013 0.000 0.307 6033 G HA3 0.562 4.514 3.960 -0.013 0.000 0.307 6033 G C -1.339 173.666 174.900 0.175 0.000 1.266 6033 G CA -0.533 44.594 45.100 0.046 0.000 0.970 6033 G HN 0.535 nan 8.290 nan 0.000 0.481 6034 T N -0.604 114.153 114.554 0.339 0.000 2.956 6034 T HA 0.391 4.733 4.350 -0.013 0.000 0.312 6034 T C 0.668 175.602 174.700 0.390 0.000 1.151 6034 T CA -0.654 61.658 62.100 0.352 0.000 1.024 6034 T CB 1.546 70.559 68.868 0.242 0.000 1.140 6034 T HN 0.413 nan 8.240 nan 0.000 0.473 6035 R N 1.400 122.053 120.500 0.255 0.000 2.297 6035 R HA 0.104 4.436 4.340 -0.013 0.000 0.197 6035 R C -0.157 176.345 176.300 0.337 0.000 0.943 6035 R CA -0.029 56.195 56.100 0.207 0.000 1.038 6035 R CB 0.112 30.414 30.300 0.004 0.000 0.957 6035 R HN 0.522 nan 8.270 nan 0.000 0.484 6036 D N 1.326 121.878 120.400 0.253 0.000 2.359 6036 D HA -0.018 4.614 4.640 -0.013 0.000 0.250 6036 D C 0.934 177.276 176.300 0.071 0.000 1.264 6036 D CA 0.087 54.177 54.000 0.150 0.000 0.911 6036 D CB 0.593 41.452 40.800 0.098 0.000 1.056 6036 D HN -0.087 nan 8.370 nan 0.000 0.499 6037 R N 2.040 122.533 120.500 -0.011 0.000 2.285 6037 R HA -0.100 4.232 4.340 -0.013 0.000 0.213 6037 R C 1.475 177.624 176.300 -0.251 0.000 1.068 6037 R CA 1.270 57.152 56.100 -0.364 0.000 1.004 6037 R CB 0.158 30.282 30.300 -0.294 0.000 0.873 6037 R HN 0.469 nan 8.270 nan 0.000 0.467 6038 S N -0.829 114.803 115.700 -0.114 0.000 2.501 6038 S HA -0.043 4.419 4.470 -0.013 0.000 0.220 6038 S C 0.572 175.122 174.600 -0.083 0.000 0.997 6038 S CA -0.257 57.889 58.200 -0.091 0.000 0.919 6038 S CB 0.008 63.179 63.200 -0.048 0.000 0.778 6038 S HN 0.224 nan 8.310 nan 0.000 0.523 6039 D N 1.895 122.261 120.400 -0.057 0.000 2.648 6039 D HA -0.064 4.568 4.640 -0.013 0.000 0.229 6039 D C 0.659 176.901 176.300 -0.096 0.000 1.119 6039 D CA 0.382 54.366 54.000 -0.027 0.000 0.850 6039 D CB 0.654 41.480 40.800 0.044 0.000 1.169 6039 D HN 0.232 nan 8.370 nan 0.000 0.489 6040 Q N 2.369 122.064 119.800 -0.176 0.000 2.369 6040 Q HA -0.121 4.211 4.340 -0.013 0.000 0.206 6040 Q C 0.689 176.437 176.000 -0.421 0.000 0.963 6040 Q CA 1.006 56.612 55.803 -0.328 0.000 0.894 6040 Q CB -0.032 28.442 28.738 -0.439 0.000 0.965 6040 Q HN 0.614 nan 8.270 nan 0.000 0.475 6041 H N -0.595 118.465 119.070 -0.016 0.000 2.519 6041 H HA 0.156 4.704 4.556 -0.014 0.000 0.289 6041 H C 1.463 176.787 175.328 -0.006 0.000 1.040 6041 H CA 0.004 56.045 56.048 -0.012 0.000 1.165 6041 H CB 0.029 29.791 29.762 0.000 0.000 1.462 6041 H HN 0.211 nan 8.280 nan 0.000 0.555 6042 I N -2.728 117.864 120.570 0.037 0.000 4.082 6042 I HA 0.177 4.340 4.170 -0.013 0.000 0.337 6042 I C -0.109 176.003 176.117 -0.008 0.000 1.352 6042 I CA -0.224 61.103 61.300 0.043 0.000 1.097 6042 I CB 0.288 38.316 38.000 0.047 0.000 1.048 6042 I HN -0.042 nan 8.210 nan 0.000 0.393 6043 Q N 3.208 122.980 119.800 -0.046 0.000 2.323 6043 Q HA 0.552 4.884 4.340 -0.013 0.000 0.257 6043 Q C -0.899 175.073 176.000 -0.047 0.000 1.022 6043 Q CA 0.038 55.807 55.803 -0.057 0.000 0.919 6043 Q CB 1.625 30.315 28.738 -0.081 0.000 1.220 6043 Q HN 0.469 nan 8.270 nan 0.000 0.427 6044 L N 1.473 122.673 121.223 -0.039 0.000 2.303 6044 L HA 0.514 4.846 4.340 -0.013 0.000 0.266 6044 L C -0.253 176.589 176.870 -0.047 0.000 1.011 6044 L CA -0.915 53.892 54.840 -0.055 0.000 0.818 6044 L CB 1.814 43.830 42.059 -0.071 0.000 1.326 6044 L HN 0.488 nan 8.230 nan 0.000 0.435 6045 Q N 1.911 121.675 119.800 -0.059 0.000 2.309 6045 Q HA 0.397 4.729 4.340 -0.013 0.000 0.270 6045 Q C -1.854 174.137 176.000 -0.016 0.000 1.023 6045 Q CA -0.831 54.952 55.803 -0.033 0.000 0.758 6045 Q CB 1.840 30.553 28.738 -0.042 0.000 1.247 6045 Q HN 0.462 nan 8.270 nan 0.000 0.455 6046 L N 2.961 124.192 121.223 0.013 0.000 2.302 6046 L HA 0.293 4.625 4.340 -0.013 0.000 0.285 6046 L C 0.154 177.076 176.870 0.087 0.000 1.090 6046 L CA 0.255 55.121 54.840 0.043 0.000 0.866 6046 L CB 1.160 43.250 42.059 0.052 0.000 1.244 6046 L HN 0.427 nan 8.230 nan 0.000 0.435 6047 S N 2.512 118.291 115.700 0.133 0.000 2.422 6047 S HA 0.731 5.193 4.470 -0.013 0.000 0.298 6047 S C 0.155 174.865 174.600 0.183 0.000 1.118 6047 S CA -0.681 57.617 58.200 0.163 0.000 1.083 6047 S CB 0.577 63.899 63.200 0.203 0.000 0.971 6047 S HN 0.620 nan 8.310 nan 0.000 0.478 6048 A N 4.523 127.416 122.820 0.122 0.000 2.316 6048 A HA 0.426 4.738 4.320 -0.013 0.000 0.311 6048 A C 0.893 178.519 177.584 0.070 0.000 1.339 6048 A CA -0.538 51.547 52.037 0.079 0.000 0.960 6048 A CB 0.310 19.350 19.000 0.067 0.000 1.152 6048 A HN 0.967 nan 8.150 nan 0.000 0.547 6049 E N 2.839 123.057 120.200 0.030 0.000 1.984 6049 E HA -0.102 4.240 4.350 -0.013 0.000 0.203 6049 E C 1.144 177.756 176.600 0.021 0.000 0.998 6049 E CA 1.923 58.348 56.400 0.042 0.000 0.865 6049 E CB -0.133 29.545 29.700 -0.037 0.000 0.806 6049 E HN 0.734 nan 8.360 nan 0.000 0.504 6050 S N -0.023 115.670 115.700 -0.012 0.000 2.690 6050 S HA 0.502 4.964 4.470 -0.013 0.000 0.291 6050 S C 0.143 174.741 174.600 -0.003 0.000 1.138 6050 S CA -0.551 57.647 58.200 -0.004 0.000 1.013 6050 S CB 1.338 64.529 63.200 -0.014 0.000 1.053 6050 S HN 0.611 nan 8.310 nan 0.000 0.539 6051 V N 0.041 119.958 119.914 0.005 0.000 2.814 6051 V HA 0.520 4.632 4.120 -0.013 0.000 0.307 6051 V C 1.459 177.555 176.094 0.004 0.000 1.089 6051 V CA 0.534 62.839 62.300 0.009 0.000 1.212 6051 V CB -0.588 31.240 31.823 0.010 0.000 0.912 6051 V HN 2.097 nan 8.190 nan 0.000 0.497 6052 G N 2.717 111.524 108.800 0.012 0.000 2.299 6052 G HA2 -0.223 3.729 3.960 -0.013 0.000 0.237 6052 G HA3 -0.223 3.729 3.960 -0.013 0.000 0.237 6052 G C 0.059 174.970 174.900 0.017 0.000 1.027 6052 G CA 0.422 45.528 45.100 0.010 0.000 0.619 6052 G HN 1.466 nan 8.290 nan 0.000 0.513 6053 E N -0.304 119.899 120.200 0.004 0.000 2.277 6053 E HA 0.762 5.104 4.350 -0.013 0.000 0.266 6053 E C -0.199 176.397 176.600 -0.007 0.000 0.901 6053 E CA -0.658 55.737 56.400 -0.007 0.000 0.782 6053 E CB 3.029 32.681 29.700 -0.080 0.000 1.228 6053 E HN 1.169 nan 8.360 nan 0.000 0.424 6054 V N -1.261 118.662 119.914 0.015 0.000 3.188 6054 V HA 0.543 4.655 4.120 -0.013 0.000 0.305 6054 V C -1.674 174.423 176.094 0.005 0.000 1.232 6054 V CA -1.054 61.265 62.300 0.033 0.000 1.043 6054 V CB 1.388 33.303 31.823 0.153 0.000 1.068 6054 V HN 0.729 nan 8.190 nan 0.000 0.439 6055 Y N 1.221 121.619 120.300 0.163 0.000 2.377 6055 Y HA 0.748 5.277 4.550 -0.034 0.000 0.339 6055 Y C 0.155 176.112 175.900 0.095 0.000 1.011 6055 Y CA -1.257 56.967 58.100 0.206 0.000 1.093 6055 Y CB 1.925 40.551 38.460 0.277 0.000 1.201 6055 Y HN 0.573 nan 8.280 nan 0.000 0.455 6056 I N 4.597 125.313 120.570 0.244 0.000 2.359 6056 I HA 0.337 4.499 4.170 -0.013 0.000 0.284 6056 I C -0.462 175.625 176.117 -0.050 0.000 1.018 6056 I CA -0.624 60.665 61.300 -0.018 0.000 1.173 6056 I CB 0.984 38.843 38.000 -0.235 0.000 1.326 6056 I HN 0.426 nan 8.210 nan 0.000 0.462 6057 K N 4.516 124.825 120.400 -0.151 0.000 2.316 6057 K HA 0.430 4.742 4.320 -0.013 0.000 0.251 6057 K C -0.408 176.066 176.600 -0.210 0.000 0.934 6057 K CA -0.503 55.592 56.287 -0.321 0.000 0.802 6057 K CB 2.094 34.193 32.500 -0.669 0.000 1.171 6057 K HN 0.460 nan 8.250 nan 0.000 0.426 6058 S N 1.592 117.185 115.700 -0.179 0.000 2.510 6058 S HA 0.004 4.466 4.470 -0.013 0.000 0.279 6058 S C 1.069 175.607 174.600 -0.102 0.000 1.284 6058 S CA -0.056 58.088 58.200 -0.094 0.000 1.059 6058 S CB 0.492 63.677 63.200 -0.026 0.000 0.901 6058 S HN 0.711 nan 8.310 nan 0.000 0.491 6059 T N 1.784 116.290 114.554 -0.079 0.000 3.085 6059 T HA 0.029 4.371 4.350 -0.013 0.000 0.263 6059 T C 1.294 175.958 174.700 -0.059 0.000 1.127 6059 T CA 0.883 62.939 62.100 -0.073 0.000 1.103 6059 T CB -0.119 68.711 68.868 -0.063 0.000 0.921 6059 T HN 0.647 nan 8.240 nan 0.000 0.510 6060 E N 2.128 122.299 120.200 -0.048 0.000 2.075 6060 E HA -0.024 4.318 4.350 -0.013 0.000 0.190 6060 E C 2.263 178.868 176.600 0.009 0.000 0.969 6060 E CA 1.548 57.926 56.400 -0.036 0.000 0.815 6060 E CB -0.272 29.381 29.700 -0.079 0.000 0.776 6060 E HN 0.635 nan 8.360 nan 0.000 0.457 6061 T N -4.133 110.440 114.554 0.031 0.000 2.990 6061 T HA 0.324 4.666 4.350 -0.013 0.000 0.250 6061 T C 1.536 176.232 174.700 -0.007 0.000 1.041 6061 T CA 0.536 62.656 62.100 0.033 0.000 1.010 6061 T CB 0.459 69.364 68.868 0.063 0.000 1.003 6061 T HN 0.341 nan 8.240 nan 0.000 0.499 6062 G N 1.409 110.172 108.800 -0.060 0.000 2.159 6062 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.256 6062 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.256 6062 G C -0.102 174.699 174.900 -0.165 0.000 0.977 6062 G CA 0.167 45.196 45.100 -0.119 0.000 0.652 6062 G HN 0.703 nan 8.290 nan 0.000 0.531 6063 Q N -0.831 118.912 119.800 -0.095 0.000 2.368 6063 Q HA 0.555 4.887 4.340 -0.013 0.000 0.237 6063 Q C -0.609 175.307 176.000 -0.139 0.000 0.987 6063 Q CA -0.164 55.635 55.803 -0.008 0.000 0.896 6063 Q CB 0.691 29.456 28.738 0.045 0.000 1.241 6063 Q HN 0.395 nan 8.270 nan 0.000 0.485 6064 Y N 0.518 120.807 120.300 -0.017 0.000 2.360 6064 Y HA 0.268 4.825 4.550 0.012 0.000 0.337 6064 Y C -0.106 175.779 175.900 -0.025 0.000 1.039 6064 Y CA -1.030 57.061 58.100 -0.015 0.000 1.109 6064 Y CB 0.886 39.326 38.460 -0.033 0.000 1.201 6064 Y HN 0.494 nan 8.280 nan 0.000 0.458 6065 L N 3.155 124.456 121.223 0.130 0.000 2.456 6065 L HA 0.575 4.907 4.340 -0.013 0.000 0.272 6065 L C -0.173 176.795 176.870 0.164 0.000 1.189 6065 L CA 0.363 55.239 54.840 0.061 0.000 0.846 6065 L CB -0.121 41.919 42.059 -0.033 0.000 1.111 6065 L HN 0.771 nan 8.230 nan 0.000 0.475 6066 A N 5.891 128.654 122.820 -0.094 0.000 2.610 6066 A HA 0.720 5.032 4.320 -0.013 0.000 0.291 6066 A C -1.316 176.149 177.584 -0.199 0.000 1.086 6066 A CA -0.658 51.230 52.037 -0.249 0.000 0.677 6066 A CB 1.308 19.832 19.000 -0.792 0.000 1.278 6066 A HN 0.754 nan 8.150 nan 0.000 0.414 6067 M N 2.114 121.727 119.600 0.022 0.000 2.263 6067 M HA 0.406 4.878 4.480 -0.013 0.000 0.295 6067 M C -1.364 175.149 176.300 0.355 0.000 1.028 6067 M CA -0.565 54.870 55.300 0.225 0.000 0.921 6067 M CB 1.441 34.222 32.600 0.303 0.000 1.601 6067 M HN 0.962 nan 8.290 nan 0.000 0.440 6068 D N 1.951 122.608 120.400 0.428 0.000 2.377 6068 D HA 0.130 4.762 4.640 -0.013 0.000 0.245 6068 D C 1.140 177.622 176.300 0.304 0.000 1.196 6068 D CA -0.052 54.165 54.000 0.361 0.000 0.962 6068 D CB 0.490 41.417 40.800 0.212 0.000 1.127 6068 D HN 0.706 nan 8.370 nan 0.000 0.471 6069 T N -3.382 111.368 114.554 0.327 0.000 3.026 6069 T HA -0.185 4.157 4.350 -0.013 0.000 0.271 6069 T C 0.368 175.240 174.700 0.287 0.000 1.149 6069 T CA 1.150 63.492 62.100 0.403 0.000 1.088 6069 T CB -0.469 68.580 68.868 0.302 0.000 0.857 6069 T HN 0.388 nan 8.240 nan 0.000 0.551 6070 D N 0.332 120.807 120.400 0.125 0.000 2.402 6070 D HA 0.402 5.034 4.640 -0.013 0.000 0.216 6070 D C 1.476 177.570 176.300 -0.344 0.000 1.128 6070 D CA 0.554 54.537 54.000 -0.028 0.000 0.833 6070 D CB 0.049 40.841 40.800 -0.014 0.000 0.971 6070 D HN 0.457 nan 8.370 nan 0.000 0.503 6071 G N 0.628 109.145 108.800 -0.471 0.000 2.162 6071 G HA2 -0.288 3.664 3.960 -0.013 0.000 0.260 6071 G HA3 -0.288 3.664 3.960 -0.013 0.000 0.260 6071 G C 0.116 174.845 174.900 -0.284 0.000 0.976 6071 G CA -0.122 44.534 45.100 -0.740 0.000 0.655 6071 G HN 0.334 nan 8.290 nan 0.000 0.533 6072 L N 0.587 121.754 121.223 -0.093 0.000 2.312 6072 L HA 0.560 4.892 4.340 -0.013 0.000 0.281 6072 L C 1.114 178.061 176.870 0.129 0.000 1.070 6072 L CA -0.945 53.898 54.840 0.005 0.000 0.805 6072 L CB 1.187 43.260 42.059 0.023 0.000 1.174 6072 L HN 0.026 nan 8.230 nan 0.000 0.434 6073 L N 3.744 125.027 121.223 0.100 0.000 2.417 6073 L HA 0.363 4.695 4.340 -0.013 0.000 0.268 6073 L C -0.682 176.302 176.870 0.191 0.000 1.158 6073 L CA -0.260 54.647 54.840 0.110 0.000 0.819 6073 L CB 0.640 42.723 42.059 0.041 0.000 1.112 6073 L HN 0.523 nan 8.230 nan 0.000 0.458 6074 Y N -0.178 120.169 120.300 0.079 0.000 2.604 6074 Y HA 0.636 5.174 4.550 -0.020 0.000 0.331 6074 Y C -0.414 175.535 175.900 0.081 0.000 1.158 6074 Y CA -1.431 56.705 58.100 0.061 0.000 1.056 6074 Y CB 0.927 39.419 38.460 0.054 0.000 1.330 6074 Y HN 0.487 nan 8.280 nan 0.000 0.457 6075 G N 1.436 110.369 108.800 0.221 0.000 2.320 6075 G HA2 0.440 4.392 3.960 -0.013 0.000 0.300 6075 G HA3 0.440 4.392 3.960 -0.013 0.000 0.300 6075 G C -1.015 174.056 174.900 0.286 0.000 1.126 6075 G CA -0.478 44.704 45.100 0.136 0.000 0.896 6075 G HN 0.700 nan 8.290 nan 0.000 0.436 6076 S N 1.490 117.318 115.700 0.214 0.000 2.462 6076 S HA 0.218 4.680 4.470 -0.013 0.000 0.294 6076 S C 1.179 175.920 174.600 0.235 0.000 1.144 6076 S CA -0.650 57.733 58.200 0.306 0.000 1.088 6076 S CB 1.362 64.734 63.200 0.286 0.000 1.009 6076 S HN 0.640 nan 8.310 nan 0.000 0.484 6077 Q N 1.744 121.652 119.800 0.180 0.000 2.378 6077 Q HA 0.022 4.354 4.340 -0.013 0.000 0.205 6077 Q C 0.371 176.458 176.000 0.146 0.000 0.954 6077 Q CA 0.684 56.575 55.803 0.147 0.000 0.901 6077 Q CB 0.090 28.884 28.738 0.094 0.000 0.981 6077 Q HN 0.816 nan 8.270 nan 0.000 0.483 6078 T N -0.832 113.777 114.554 0.091 0.000 2.824 6078 T HA 0.411 4.753 4.350 -0.013 0.000 0.282 6078 T C -2.858 171.711 174.700 -0.218 0.000 0.993 6078 T CA -2.405 59.675 62.100 -0.034 0.000 0.967 6078 T CB 2.261 71.114 68.868 -0.026 0.000 0.960 6078 T HN -0.172 nan 8.240 nan 0.000 0.441 6079 P HA 0.234 nan 4.420 nan 0.000 0.275 6079 P C -0.962 176.114 177.300 -0.375 0.000 1.276 6079 P CA -0.194 62.345 63.100 -0.935 0.000 0.782 6079 P CB 0.381 31.076 31.700 -1.674 0.000 0.851 6080 N N 1.603 120.197 118.700 -0.177 0.000 3.184 6080 N HA 0.206 4.938 4.740 -0.013 0.000 0.353 6080 N C 0.756 176.267 175.510 0.001 0.000 1.441 6080 N CA -0.795 52.222 53.050 -0.054 0.000 0.723 6080 N CB 0.408 38.892 38.487 -0.006 0.000 1.547 6080 N HN 0.123 nan 8.380 nan 0.000 0.624 6081 E N -0.617 119.579 120.200 -0.006 0.000 2.274 6081 E HA -0.078 4.264 4.350 -0.013 0.000 0.194 6081 E C 0.292 176.853 176.600 -0.066 0.000 0.996 6081 E CA 0.794 57.174 56.400 -0.033 0.000 0.840 6081 E CB -0.097 29.576 29.700 -0.045 0.000 0.772 6081 E HN 0.580 nan 8.360 nan 0.000 0.491 6082 E N -0.385 119.802 120.200 -0.023 0.000 2.502 6082 E HA -0.024 4.318 4.350 -0.013 0.000 0.194 6082 E C 1.032 177.532 176.600 -0.168 0.000 1.062 6082 E CA -0.016 56.361 56.400 -0.038 0.000 0.867 6082 E CB 0.209 29.985 29.700 0.126 0.000 0.888 6082 E HN 0.244 nan 8.360 nan 0.000 0.510 6083 C N 0.657 119.893 119.300 -0.107 0.000 2.791 6083 C HA 0.238 4.690 4.460 -0.013 0.000 0.270 6083 C C 0.960 175.877 174.990 -0.121 0.000 1.257 6083 C CA -0.482 58.533 59.018 -0.005 0.000 1.699 6083 C CB -0.621 27.246 27.740 0.212 0.000 1.904 6083 C HN 0.284 nan 8.230 nan 0.000 0.603 6084 L N 1.160 122.167 121.223 -0.361 0.000 2.349 6084 L HA 0.440 4.772 4.340 -0.013 0.000 0.275 6084 L C -0.749 175.731 176.870 -0.650 0.000 1.115 6084 L CA 0.326 54.901 54.840 -0.442 0.000 0.820 6084 L CB 0.525 42.388 42.059 -0.327 0.000 1.135 6084 L HN 0.118 nan 8.230 nan 0.000 0.445 6085 F N 2.756 122.662 119.950 -0.073 0.000 2.569 6085 F HA 0.439 4.964 4.527 -0.003 0.000 0.312 6085 F C -0.312 175.504 175.800 0.027 0.000 1.109 6085 F CA -0.591 57.418 58.000 0.015 0.000 0.919 6085 F CB 1.670 40.718 39.000 0.080 0.000 1.211 6085 F HN 0.143 nan 8.300 nan 0.000 0.446 6086 L N 2.792 124.132 121.223 0.195 0.000 2.261 6086 L HA 0.347 4.679 4.340 -0.013 0.000 0.289 6086 L C 0.119 177.044 176.870 0.092 0.000 1.059 6086 L CA -0.288 54.607 54.840 0.091 0.000 0.816 6086 L CB 0.963 43.032 42.059 0.017 0.000 1.191 6086 L HN 0.638 nan 8.230 nan 0.000 0.431 6087 E N 5.870 126.113 120.200 0.072 0.000 2.194 6087 E HA 0.324 4.666 4.350 -0.013 0.000 0.284 6087 E C -0.751 175.788 176.600 -0.102 0.000 1.035 6087 E CA -0.638 55.708 56.400 -0.090 0.000 0.836 6087 E CB 0.741 30.461 29.700 0.033 0.000 1.070 6087 E HN 0.552 nan 8.360 nan 0.000 0.401 6088 R N 3.396 123.803 120.500 -0.155 0.000 2.795 6088 R HA 0.510 4.842 4.340 -0.013 0.000 0.275 6088 R C -1.273 174.991 176.300 -0.060 0.000 0.981 6088 R CA -1.095 54.969 56.100 -0.059 0.000 0.917 6088 R CB 0.958 31.267 30.300 0.016 0.000 1.202 6088 R HN 0.351 nan 8.270 nan 0.000 0.469 6089 L N 2.033 123.231 121.223 -0.042 0.000 2.289 6089 L HA 0.306 4.638 4.340 -0.013 0.000 0.285 6089 L C -0.489 176.356 176.870 -0.042 0.000 1.049 6089 L CA -0.065 54.739 54.840 -0.060 0.000 0.804 6089 L CB 1.264 43.247 42.059 -0.126 0.000 1.195 6089 L HN 0.834 nan 8.230 nan 0.000 0.428 6090 E N 1.931 122.132 120.200 0.001 0.000 2.254 6090 E HA 0.368 4.710 4.350 -0.013 0.000 0.258 6090 E C 0.623 177.215 176.600 -0.014 0.000 1.033 6090 E CA -0.496 55.924 56.400 0.034 0.000 0.893 6090 E CB 0.453 30.219 29.700 0.110 0.000 1.204 6090 E HN 0.569 nan 8.360 nan 0.000 0.425 6091 E N 0.561 120.771 120.200 0.016 0.000 2.132 6091 E HA -0.285 4.057 4.350 -0.013 0.000 0.218 6091 E C 0.821 177.473 176.600 0.086 0.000 1.058 6091 E CA 2.252 58.668 56.400 0.028 0.000 0.882 6091 E CB -0.418 29.312 29.700 0.050 0.000 0.774 6091 E HN 0.479 nan 8.360 nan 0.000 0.467 6092 N N 0.484 119.275 118.700 0.151 0.000 2.485 6092 N HA -0.033 4.699 4.740 -0.013 0.000 0.199 6092 N C -0.636 174.939 175.510 0.109 0.000 1.236 6092 N CA 0.462 53.626 53.050 0.189 0.000 0.852 6092 N CB 0.059 38.721 38.487 0.292 0.000 1.018 6092 N HN 0.304 nan 8.380 nan 0.000 0.457 6093 H N -1.920 117.122 119.070 -0.048 0.000 2.899 6093 H HA -0.199 4.349 4.556 -0.013 0.000 0.282 6093 H C -0.755 174.482 175.328 -0.153 0.000 1.198 6093 H CA 0.677 56.666 56.048 -0.097 0.000 1.140 6093 H CB -2.387 27.297 29.762 -0.129 0.000 1.317 6093 H HN 0.320 nan 8.280 nan 0.000 0.375 6094 Y N 0.063 120.417 120.300 0.091 0.000 2.354 6094 Y HA 0.377 4.919 4.550 -0.014 0.000 0.322 6094 Y C 0.991 176.927 175.900 0.059 0.000 1.253 6094 Y CA -0.767 57.388 58.100 0.091 0.000 1.272 6094 Y CB 0.835 39.333 38.460 0.063 0.000 1.255 6094 Y HN 0.127 nan 8.280 nan 0.000 0.500 6095 N N 0.079 118.938 118.700 0.265 0.000 2.473 6095 N HA 0.493 5.225 4.740 -0.013 0.000 0.291 6095 N C -0.902 174.647 175.510 0.066 0.000 1.083 6095 N CA -0.580 52.508 53.050 0.063 0.000 0.951 6095 N CB 1.368 39.868 38.487 0.021 0.000 1.164 6095 N HN 0.599 nan 8.380 nan 0.000 0.480 6096 T N -1.663 112.807 114.554 -0.141 0.000 2.906 6096 T HA 0.630 4.972 4.350 -0.013 0.000 0.295 6096 T C -1.323 173.200 174.700 -0.296 0.000 1.061 6096 T CA -0.673 61.471 62.100 0.074 0.000 1.000 6096 T CB 0.744 69.811 68.868 0.333 0.000 1.103 6096 T HN 0.283 nan 8.240 nan 0.000 0.486 6097 Y N 0.685 121.115 120.300 0.216 0.000 2.361 6097 Y HA 0.655 5.197 4.550 -0.015 0.000 0.337 6097 Y C -0.160 175.767 175.900 0.046 0.000 0.965 6097 Y CA -1.246 56.890 58.100 0.059 0.000 1.091 6097 Y CB 1.612 39.966 38.460 -0.176 0.000 1.182 6097 Y HN 0.615 nan 8.280 nan 0.000 0.450 6098 I N 1.823 122.465 120.570 0.120 0.000 2.493 6098 I HA 0.285 4.447 4.170 -0.013 0.000 0.298 6098 I C 0.149 176.417 176.117 0.251 0.000 0.998 6098 I CA -0.990 60.280 61.300 -0.050 0.000 1.137 6098 I CB 1.975 39.747 38.000 -0.381 0.000 1.310 6098 I HN 0.560 nan 8.210 nan 0.000 0.445 6099 S N 5.215 121.073 115.700 0.263 0.000 2.515 6099 S HA -0.011 4.451 4.470 -0.013 0.000 0.285 6099 S C 1.122 175.697 174.600 -0.041 0.000 1.265 6099 S CA -0.025 58.228 58.200 0.088 0.000 1.079 6099 S CB 0.384 63.750 63.200 0.276 0.000 0.877 6099 S HN 0.765 nan 8.310 nan 0.000 0.493 6100 K N 4.912 125.206 120.400 -0.176 0.000 1.985 6100 K HA -0.159 4.153 4.320 -0.013 0.000 0.210 6100 K C 2.160 178.670 176.600 -0.149 0.000 1.047 6100 K CA 1.834 58.034 56.287 -0.144 0.000 0.932 6100 K CB -0.319 32.076 32.500 -0.176 0.000 0.716 6100 K HN 0.840 nan 8.250 nan 0.000 0.439 6101 K N -0.848 119.441 120.400 -0.184 0.000 2.211 6101 K HA -0.182 4.130 4.320 -0.013 0.000 0.204 6101 K C 0.943 177.315 176.600 -0.379 0.000 1.047 6101 K CA 1.631 57.765 56.287 -0.254 0.000 0.935 6101 K CB -0.197 32.144 32.500 -0.265 0.000 0.728 6101 K HN 0.336 nan 8.250 nan 0.000 0.452 6102 H N -0.449 118.527 119.070 -0.157 0.000 2.486 6102 H HA 0.338 4.889 4.556 -0.009 0.000 0.284 6102 H C 1.440 176.603 175.328 -0.275 0.000 1.103 6102 H CA 0.294 56.168 56.048 -0.289 0.000 1.089 6102 H CB 0.846 30.411 29.762 -0.328 0.000 1.603 6102 H HN 0.381 nan 8.280 nan 0.000 0.557 6103 A N 1.668 124.424 122.820 -0.107 0.000 1.892 6103 A HA -0.230 4.082 4.320 -0.013 0.000 0.218 6103 A C 2.287 179.808 177.584 -0.106 0.000 1.188 6103 A CA 1.835 53.813 52.037 -0.099 0.000 0.631 6103 A CB -0.151 18.798 19.000 -0.086 0.000 0.822 6103 A HN 0.480 nan 8.150 nan 0.000 0.447 6104 E N 0.712 120.840 120.200 -0.119 0.000 2.333 6104 E HA -0.237 4.105 4.350 -0.013 0.000 0.200 6104 E C 1.140 177.678 176.600 -0.103 0.000 1.010 6104 E CA 1.667 58.010 56.400 -0.095 0.000 0.841 6104 E CB -0.408 29.231 29.700 -0.102 0.000 0.757 6104 E HN 0.768 nan 8.360 nan 0.000 0.508 6105 K N 0.205 120.485 120.400 -0.200 0.000 2.353 6105 K HA 0.147 4.459 4.320 -0.013 0.000 0.195 6105 K C -0.175 176.397 176.600 -0.046 0.000 1.031 6105 K CA 0.015 56.166 56.287 -0.227 0.000 1.079 6105 K CB 0.139 32.225 32.500 -0.690 0.000 0.857 6105 K HN 0.062 nan 8.250 nan 0.000 0.535 6106 N N 0.876 119.554 118.700 -0.038 0.000 2.727 6106 N HA -0.146 4.586 4.740 -0.013 0.000 0.251 6106 N C -1.459 174.156 175.510 0.176 0.000 1.040 6106 N CA -0.145 52.898 53.050 -0.012 0.000 0.712 6106 N CB -0.413 38.165 38.487 0.152 0.000 0.912 6106 N HN 0.231 nan 8.380 nan 0.000 0.545 6107 W N 1.352 122.614 121.300 -0.064 0.000 2.387 6107 W HA 0.374 5.025 4.660 -0.015 0.000 0.310 6107 W C 0.247 176.768 176.519 0.002 0.000 1.181 6107 W CA -0.312 57.059 57.345 0.044 0.000 1.333 6107 W CB -0.448 29.033 29.460 0.035 0.000 1.286 6107 W HN 0.045 nan 8.180 nan 0.000 0.455 6108 F N 1.623 121.708 119.950 0.225 0.000 2.378 6108 F HA 0.379 4.901 4.527 -0.009 0.000 0.325 6108 F C 0.584 176.475 175.800 0.152 0.000 1.097 6108 F CA -1.025 57.077 58.000 0.170 0.000 1.079 6108 F CB 0.402 39.446 39.000 0.073 0.000 1.240 6108 F HN -0.268 nan 8.300 nan 0.000 0.519 6109 V N 1.454 121.576 119.914 0.347 0.000 2.530 6109 V HA 0.663 4.775 4.120 -0.013 0.000 0.282 6109 V C 0.376 176.691 176.094 0.367 0.000 1.048 6109 V CA -0.097 62.302 62.300 0.166 0.000 0.997 6109 V CB 0.602 32.326 31.823 -0.165 0.000 0.987 6109 V HN 0.892 nan 8.190 nan 0.000 0.477 6110 G N 4.333 113.291 108.800 0.263 0.000 2.720 6110 G HA2 0.667 4.619 3.960 -0.013 0.000 0.295 6110 G HA3 0.667 4.619 3.960 -0.013 0.000 0.295 6110 G C -1.783 173.185 174.900 0.113 0.000 1.437 6110 G CA -0.703 44.532 45.100 0.224 0.000 0.886 6110 G HN 0.571 nan 8.290 nan 0.000 0.509 6111 L N 1.250 122.479 121.223 0.009 0.000 2.381 6111 L HA 0.481 4.813 4.340 -0.013 0.000 0.274 6111 L C 0.361 177.149 176.870 -0.136 0.000 0.988 6111 L CA -0.957 53.844 54.840 -0.065 0.000 0.824 6111 L CB 2.353 44.377 42.059 -0.059 0.000 1.263 6111 L HN 0.414 nan 8.230 nan 0.000 0.410 6112 K N 1.539 121.860 120.400 -0.133 0.000 2.149 6112 K HA 0.099 4.411 4.320 -0.013 0.000 0.245 6112 K C 0.890 177.415 176.600 -0.125 0.000 1.024 6112 K CA -0.542 55.673 56.287 -0.121 0.000 0.899 6112 K CB 0.829 33.270 32.500 -0.099 0.000 1.038 6112 K HN 0.392 nan 8.250 nan 0.000 0.496 6113 K N 1.934 122.289 120.400 -0.075 0.000 2.209 6113 K HA -0.165 4.147 4.320 -0.013 0.000 0.204 6113 K C 1.135 177.771 176.600 0.059 0.000 1.048 6113 K CA 1.604 57.883 56.287 -0.012 0.000 0.940 6113 K CB -0.169 32.316 32.500 -0.026 0.000 0.729 6113 K HN 0.668 nan 8.250 nan 0.000 0.451 6114 N N -0.691 117.991 118.700 -0.030 0.000 2.463 6114 N HA -0.060 4.672 4.740 -0.013 0.000 0.181 6114 N C 1.231 176.634 175.510 -0.180 0.000 1.078 6114 N CA 1.339 54.376 53.050 -0.021 0.000 0.902 6114 N CB 0.251 38.716 38.487 -0.037 0.000 0.970 6114 N HN 0.278 nan 8.380 nan 0.000 0.451 6115 G N -0.539 107.957 108.800 -0.506 0.000 2.231 6115 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.206 6115 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.206 6115 G C -0.180 174.489 174.900 -0.385 0.000 0.996 6115 G CA 0.113 44.668 45.100 -0.908 0.000 0.645 6115 G HN 0.427 nan 8.290 nan 0.000 0.498 6116 S N 0.924 116.492 115.700 -0.220 0.000 2.580 6116 S HA 0.488 4.950 4.470 -0.013 0.000 0.274 6116 S C 1.326 175.863 174.600 -0.105 0.000 1.329 6116 S CA -0.038 58.087 58.200 -0.125 0.000 1.036 6116 S CB 1.004 64.153 63.200 -0.085 0.000 0.919 6116 S HN 1.455 nan 8.310 nan 0.000 0.515 6117 C N 2.156 121.417 119.300 -0.064 0.000 2.705 6117 C HA 0.573 5.025 4.460 -0.013 0.000 0.365 6117 C C 0.179 175.142 174.990 -0.044 0.000 1.353 6117 C CA -0.850 58.145 59.018 -0.037 0.000 2.339 6117 C CB -0.658 27.073 27.740 -0.015 0.000 2.576 6117 C HN 0.879 nan 8.230 nan 0.000 0.716 6118 K N 0.953 121.334 120.400 -0.032 0.000 2.376 6118 K HA 0.416 4.728 4.320 -0.013 0.000 0.257 6118 K C -0.204 176.353 176.600 -0.072 0.000 0.939 6118 K CA -0.396 55.861 56.287 -0.049 0.000 0.809 6118 K CB 0.772 33.247 32.500 -0.041 0.000 1.121 6118 K HN 0.826 nan 8.250 nan 0.000 0.425 6119 R N 2.066 122.495 120.500 -0.118 0.000 2.585 6119 R HA -0.026 4.306 4.340 -0.013 0.000 0.275 6119 R C 1.343 177.450 176.300 -0.321 0.000 1.018 6119 R CA 0.521 56.490 56.100 -0.219 0.000 1.072 6119 R CB 0.352 30.513 30.300 -0.230 0.000 0.953 6119 R HN 0.984 nan 8.270 nan 0.000 0.419 6120 G N 4.525 113.004 108.800 -0.536 0.000 2.513 6120 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.219 6120 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.219 6120 G C -0.693 173.653 174.900 -0.924 0.000 1.160 6120 G CA 0.453 45.113 45.100 -0.733 0.000 0.767 6120 G HN 0.548 nan 8.290 nan 0.000 0.571 6121 P HA -0.022 nan 4.420 nan 0.000 0.234 6121 P C 0.995 178.243 177.300 -0.086 0.000 1.167 6121 P CA 0.673 63.582 63.100 -0.317 0.000 0.763 6121 P CB 0.214 31.790 31.700 -0.206 0.000 0.835 6122 R N -0.099 120.319 120.500 -0.137 0.000 2.397 6122 R HA 0.164 4.496 4.340 -0.013 0.000 0.241 6122 R C 1.027 177.345 176.300 0.031 0.000 0.914 6122 R CA 0.386 56.459 56.100 -0.044 0.000 1.071 6122 R CB -0.420 29.840 30.300 -0.068 0.000 1.116 6122 R HN 0.285 nan 8.270 nan 0.000 0.524 6123 T N -0.112 114.477 114.554 0.058 0.000 2.929 6123 T HA 0.530 4.872 4.350 -0.013 0.000 0.284 6123 T C -0.053 174.756 174.700 0.182 0.000 1.014 6123 T CA -0.519 61.640 62.100 0.099 0.000 1.051 6123 T CB 1.908 70.848 68.868 0.119 0.000 1.028 6123 T HN 0.371 nan 8.240 nan 0.000 0.485 6124 H N -0.617 118.325 119.070 -0.213 0.000 3.024 6124 H HA 0.216 4.763 4.556 -0.014 0.000 0.324 6124 H C -1.677 173.383 175.328 -0.446 0.000 1.347 6124 H CA -1.047 54.840 56.048 -0.268 0.000 1.182 6124 H CB -0.291 29.446 29.762 -0.042 0.000 1.889 6124 H HN 0.618 nan 8.280 nan 0.000 0.528 6125 Y N 0.638 120.738 120.300 -0.333 0.000 2.890 6125 Y HA 0.237 4.779 4.550 -0.013 0.000 0.341 6125 Y C 2.033 177.653 175.900 -0.467 0.000 1.269 6125 Y CA 2.591 60.470 58.100 -0.369 0.000 1.517 6125 Y CB 0.035 38.437 38.460 -0.095 0.000 1.314 6125 Y HN 1.038 nan 8.280 nan 0.000 0.622 6126 G N 0.769 109.447 108.800 -0.203 0.000 2.176 6126 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.253 6126 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.253 6126 G C -0.099 174.613 174.900 -0.313 0.000 0.979 6126 G CA -0.160 44.812 45.100 -0.213 0.000 0.641 6126 G HN 0.573 nan 8.290 nan 0.000 0.530 6127 Q N -0.119 119.412 119.800 -0.449 0.000 2.257 6127 Q HA 0.482 4.814 4.340 -0.013 0.000 0.255 6127 Q C 0.936 176.743 176.000 -0.322 0.000 0.920 6127 Q CA -0.506 55.072 55.803 -0.374 0.000 0.927 6127 Q CB 1.268 29.759 28.738 -0.411 0.000 1.229 6127 Q HN 0.295 nan 8.270 nan 0.000 0.433 6128 K N 1.161 121.395 120.400 -0.277 0.000 2.439 6128 K HA -0.075 4.237 4.320 -0.013 0.000 0.197 6128 K C 1.565 177.940 176.600 -0.375 0.000 1.041 6128 K CA 0.801 56.894 56.287 -0.324 0.000 0.970 6128 K CB 0.100 32.436 32.500 -0.274 0.000 0.773 6128 K HN 0.627 nan 8.250 nan 0.000 0.479 6129 A N 1.610 124.242 122.820 -0.312 0.000 2.067 6129 A HA -0.086 4.226 4.320 -0.013 0.000 0.219 6129 A C 1.952 179.332 177.584 -0.340 0.000 1.158 6129 A CA 0.951 52.807 52.037 -0.301 0.000 0.661 6129 A CB -0.552 18.333 19.000 -0.191 0.000 0.801 6129 A HN 0.462 nan 8.150 nan 0.000 0.452 6130 I N -3.586 116.794 120.570 -0.317 0.000 3.956 6130 I HA 0.328 4.490 4.170 -0.013 0.000 0.333 6130 I C -0.235 175.780 176.117 -0.171 0.000 1.302 6130 I CA -0.221 60.985 61.300 -0.158 0.000 1.122 6130 I CB 0.034 37.873 38.000 -0.267 0.000 1.013 6130 I HN -0.054 nan 8.210 nan 0.000 0.405 6131 L N 2.375 123.345 121.223 -0.422 0.000 2.278 6131 L HA 0.411 4.743 4.340 -0.013 0.000 0.287 6131 L C -1.005 175.566 176.870 -0.498 0.000 1.072 6131 L CA -0.047 54.569 54.840 -0.372 0.000 0.819 6131 L CB 0.362 42.062 42.059 -0.598 0.000 1.176 6131 L HN 0.050 nan 8.230 nan 0.000 0.435 6132 F N 3.752 123.766 119.950 0.108 0.000 2.546 6132 F HA 0.551 5.072 4.527 -0.010 0.000 0.320 6132 F C -0.286 175.725 175.800 0.352 0.000 1.076 6132 F CA -0.761 57.361 58.000 0.204 0.000 0.928 6132 F CB 2.015 41.183 39.000 0.280 0.000 1.189 6132 F HN 0.174 nan 8.300 nan 0.000 0.465 6133 L N 5.096 126.656 121.223 0.561 0.000 2.372 6133 L HA 0.609 4.941 4.340 -0.013 0.000 0.274 6133 L C -2.697 174.411 176.870 0.396 0.000 0.988 6133 L CA -2.458 52.662 54.840 0.467 0.000 0.833 6133 L CB 1.680 44.034 42.059 0.492 0.000 1.236 6133 L HN 0.221 nan 8.230 nan 0.000 0.410 6134 P HA 0.365 nan 4.420 nan 0.000 0.276 6134 P C -1.274 176.142 177.300 0.194 0.000 1.235 6134 P CA -0.150 63.094 63.100 0.241 0.000 0.772 6134 P CB 0.892 32.708 31.700 0.193 0.000 0.871 6135 L N 6.298 127.637 121.223 0.194 0.000 2.371 6135 L HA 0.610 4.942 4.340 -0.013 0.000 0.262 6135 L C -2.391 174.532 176.870 0.089 0.000 1.006 6135 L CA -2.302 52.623 54.840 0.142 0.000 0.818 6135 L CB 1.594 43.765 42.059 0.187 0.000 1.354 6135 L HN 0.200 nan 8.230 nan 0.000 0.415 6136 P HA 0.142 nan 4.420 nan 0.000 0.272 6136 P C 0.947 178.238 177.300 -0.015 0.000 1.230 6136 P CA -0.464 62.645 63.100 0.015 0.000 0.788 6136 P CB 0.683 32.387 31.700 0.007 0.000 0.949 6137 V N -1.403 118.487 119.914 -0.039 0.000 2.261 6137 V HA 0.128 4.240 4.120 -0.013 0.000 0.246 6137 V C 0.841 176.882 176.094 -0.089 0.000 1.047 6137 V CA 2.146 64.395 62.300 -0.085 0.000 1.015 6137 V CB -1.851 29.924 31.823 -0.080 0.000 0.642 6137 V HN 0.765 nan 8.190 nan 0.000 0.446 6138 S N 0.000 115.665 115.700 -0.059 0.000 2.498 6138 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 6138 S CA 0.000 nan 58.200 nan 0.000 1.107 6138 S CB 0.000 nan 63.200 nan 0.000 0.593 6138 S HN 0.000 nan 8.310 nan 0.000 0.517