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_C 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 0.000 174.697 174.700 -0.005 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 -0.008 0.000 0.612 3 E N 2.544 122.741 120.200 -0.005 0.000 2.285 3 E HA 0.865 5.215 4.350 -0.000 0.000 0.254 3 E C -0.485 176.111 176.600 -0.007 0.000 1.011 3 E CA -1.284 55.114 56.400 -0.003 0.000 0.873 3 E CB 1.860 31.559 29.700 -0.001 0.000 1.229 3 E HN 0.317 nan 8.360 nan 0.000 0.422 4 R N -0.569 119.929 120.500 -0.003 0.000 2.771 4 R HA 0.574 4.914 4.340 -0.000 0.000 0.274 4 R C -1.141 175.160 176.300 0.002 0.000 0.987 4 R CA -0.555 55.541 56.100 -0.006 0.000 0.908 4 R CB 2.506 32.804 30.300 -0.005 0.000 1.213 4 R HN 0.568 nan 8.270 nan 0.000 0.468 5 T N 1.033 115.584 114.554 -0.004 0.000 2.864 5 T HA 0.522 4.872 4.350 -0.000 0.000 0.299 5 T C -1.845 172.857 174.700 0.003 0.000 1.166 5 T CA -0.655 61.444 62.100 -0.001 0.000 1.007 5 T CB 1.303 70.156 68.868 -0.025 0.000 1.219 5 T HN 0.319 nan 8.240 nan 0.000 0.506 6 L N 3.649 124.878 121.223 0.011 0.000 2.309 6 L HA 0.836 5.176 4.340 -0.000 0.000 0.282 6 L C -1.177 175.658 176.870 -0.060 0.000 1.036 6 L CA -0.261 54.590 54.840 0.017 0.000 0.806 6 L CB 1.357 43.456 42.059 0.067 0.000 1.220 6 L HN 0.471 nan 8.230 nan 0.000 0.429 7 V N 6.293 126.169 119.914 -0.063 0.000 2.540 7 V HA 0.496 4.615 4.120 -0.000 0.000 0.302 7 V C -0.358 175.665 176.094 -0.118 0.000 1.035 7 V CA -0.571 61.675 62.300 -0.089 0.000 0.873 7 V CB 1.792 33.578 31.823 -0.061 0.000 0.992 7 V HN 0.607 nan 8.190 nan 0.000 0.428 8 L N 5.440 126.601 121.223 -0.103 0.000 2.362 8 L HA 0.614 4.954 4.340 -0.000 0.000 0.275 8 L C -0.806 176.024 176.870 -0.066 0.000 0.998 8 L CA -0.522 54.212 54.840 -0.176 0.000 0.820 8 L CB 2.234 44.131 42.059 -0.270 0.000 1.270 8 L HN 0.505 nan 8.230 nan 0.000 0.415 9 I N 3.761 124.287 120.570 -0.073 0.000 2.306 9 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 9 I C 0.141 176.244 176.117 -0.023 0.000 1.036 9 I CA -0.586 60.700 61.300 -0.023 0.000 1.221 9 I CB 1.076 39.059 38.000 -0.028 0.000 1.385 9 I HN 0.542 nan 8.210 nan 0.000 0.472 10 K N 6.865 127.284 120.400 0.032 0.000 2.187 10 K HA 0.138 4.457 4.320 -0.000 0.000 0.247 10 K C -1.586 175.014 176.600 -0.001 0.000 1.019 10 K CA -1.151 55.157 56.287 0.035 0.000 0.893 10 K CB 0.155 32.775 32.500 0.201 0.000 1.025 10 K HN 0.210 nan 8.250 nan 0.000 0.500 11 P HA -0.263 nan 4.420 nan 0.000 0.216 11 P C 0.598 177.902 177.300 0.007 0.000 1.154 11 P CA 1.596 64.618 63.100 -0.131 0.000 0.865 11 P CB 0.028 31.509 31.700 -0.365 0.000 0.789 12 D N -1.153 119.353 120.400 0.178 0.000 2.178 12 D HA -0.098 4.541 4.640 -0.000 0.000 0.202 12 D C 2.159 178.504 176.300 0.074 0.000 0.974 12 D CA 1.667 55.769 54.000 0.170 0.000 0.841 12 D CB -1.481 39.516 40.800 0.329 0.000 0.953 12 D HN 0.172 nan 8.370 nan 0.000 0.478 13 G N 0.894 109.739 108.800 0.076 0.000 2.408 13 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 13 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 13 G C 1.913 176.795 174.900 -0.030 0.000 1.150 13 G CA 0.449 45.556 45.100 0.013 0.000 0.776 13 G HN 0.313 nan 8.290 nan 0.000 0.542 14 I N 0.178 120.734 120.570 -0.023 0.000 2.286 14 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 14 I C 2.595 178.688 176.117 -0.040 0.000 1.104 14 I CA 1.099 62.376 61.300 -0.037 0.000 1.397 14 I CB -0.192 37.786 38.000 -0.036 0.000 1.072 14 I HN 0.254 nan 8.210 nan 0.000 0.417 15 E N 1.411 121.591 120.200 -0.034 0.000 2.204 15 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 15 E C 1.899 178.471 176.600 -0.046 0.000 0.990 15 E CA 0.950 57.326 56.400 -0.039 0.000 0.821 15 E CB 0.155 29.832 29.700 -0.039 0.000 0.750 15 E HN 0.389 nan 8.360 nan 0.000 0.477 16 R N 0.058 120.526 120.500 -0.052 0.000 2.334 16 R HA 0.071 4.411 4.340 -0.000 0.000 0.220 16 R C -0.186 176.060 176.300 -0.090 0.000 0.917 16 R CA 0.192 56.253 56.100 -0.065 0.000 1.073 16 R CB 0.205 30.467 30.300 -0.064 0.000 1.056 16 R HN 0.180 nan 8.270 nan 0.000 0.506 17 Q N 0.149 119.901 119.800 -0.081 0.000 2.459 17 Q HA -0.172 4.168 4.340 -0.000 0.000 0.322 17 Q C -0.170 175.750 176.000 -0.132 0.000 1.427 17 Q CA 0.375 56.127 55.803 -0.086 0.000 0.861 17 Q CB -1.516 27.181 28.738 -0.068 0.000 1.137 17 Q HN 0.404 nan 8.270 nan 0.000 0.394 18 L N -0.770 120.360 121.223 -0.156 0.000 3.014 18 L HA 0.246 4.586 4.340 -0.000 0.000 0.263 18 L C 1.536 178.316 176.870 -0.149 0.000 1.207 18 L CA -0.268 54.433 54.840 -0.232 0.000 1.017 18 L CB 0.143 41.985 42.059 -0.362 0.000 1.360 18 L HN 0.391 nan 8.230 nan 0.000 0.560 19 I N 0.501 121.015 120.570 -0.095 0.000 2.099 19 I HA -0.220 3.950 4.170 -0.000 0.000 0.239 19 I C 2.578 178.664 176.117 -0.053 0.000 1.066 19 I CA 1.931 63.194 61.300 -0.061 0.000 1.324 19 I CB -0.560 37.414 38.000 -0.043 0.000 1.037 19 I HN 0.374 nan 8.210 nan 0.000 0.401 20 G N 0.194 108.963 108.800 -0.051 0.000 2.418 20 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 20 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 20 G C 1.503 176.382 174.900 -0.034 0.000 1.158 20 G CA 1.057 46.136 45.100 -0.036 0.000 0.771 20 G HN 0.360 nan 8.290 nan 0.000 0.545 21 E N 0.796 120.960 120.200 -0.060 0.000 2.038 21 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 21 E C 2.425 179.022 176.600 -0.006 0.000 1.000 21 E CA 1.100 57.475 56.400 -0.041 0.000 0.803 21 E CB -0.448 29.167 29.700 -0.142 0.000 0.750 21 E HN 0.499 nan 8.360 nan 0.000 0.448 22 I N 0.149 120.698 120.570 -0.035 0.000 2.226 22 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 22 I C 2.366 178.486 176.117 0.005 0.000 1.100 22 I CA 1.105 62.406 61.300 0.001 0.000 1.374 22 I CB -0.272 37.719 38.000 -0.016 0.000 1.057 22 I HN 0.185 nan 8.210 nan 0.000 0.413 23 I N -0.131 120.434 120.570 -0.008 0.000 2.252 23 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 23 I C 2.648 178.765 176.117 0.001 0.000 1.102 23 I CA 1.070 62.367 61.300 -0.006 0.000 1.385 23 I CB -0.282 37.711 38.000 -0.012 0.000 1.064 23 I HN 0.131 nan 8.210 nan 0.000 0.414 24 S N 0.574 116.277 115.700 0.005 0.000 2.365 24 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 24 S C 2.049 176.660 174.600 0.018 0.000 1.039 24 S CA 1.351 59.558 58.200 0.011 0.000 1.033 24 S CB -0.279 62.931 63.200 0.017 0.000 0.887 24 S HN 0.373 nan 8.310 nan 0.000 0.447 25 R N 0.406 120.924 120.500 0.030 0.000 2.105 25 R HA -0.016 4.324 4.340 -0.000 0.000 0.239 25 R C 2.157 178.469 176.300 0.018 0.000 1.135 25 R CA 1.269 57.389 56.100 0.034 0.000 0.967 25 R CB -0.517 29.817 30.300 0.056 0.000 0.861 25 R HN 0.437 nan 8.270 nan 0.000 0.442 26 I N 0.660 121.237 120.570 0.011 0.000 2.286 26 I HA -0.202 3.967 4.170 -0.000 0.000 0.245 26 I C 2.078 178.194 176.117 -0.002 0.000 1.104 26 I CA 1.294 62.595 61.300 0.001 0.000 1.397 26 I CB -0.211 37.785 38.000 -0.006 0.000 1.072 26 I HN 0.181 nan 8.210 nan 0.000 0.417 27 E N 1.000 121.199 120.200 -0.001 0.000 2.072 27 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 27 E C 2.197 178.797 176.600 -0.001 0.000 0.985 27 E CA 1.171 57.569 56.400 -0.003 0.000 0.801 27 E CB -0.124 29.574 29.700 -0.003 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 R N 1.039 121.541 120.500 0.004 0.000 2.235 28 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 28 R C 1.921 178.223 176.300 0.003 0.000 1.059 28 R CA 1.114 57.217 56.100 0.005 0.000 0.997 28 R CB -0.086 30.220 30.300 0.009 0.000 0.884 28 R HN -0.123 nan 8.270 nan 0.000 0.462 29 K N 0.646 121.048 120.400 0.003 0.000 2.366 29 K HA 0.032 4.352 4.320 -0.000 0.000 0.198 29 K C 0.973 177.572 176.600 -0.002 0.000 1.044 29 K CA 1.216 57.503 56.287 0.001 0.000 0.973 29 K CB 0.011 32.511 32.500 0.001 0.000 0.767 29 K HN 0.465 nan 8.250 nan 0.000 0.475 30 G N -0.464 108.334 108.800 -0.004 0.000 2.179 30 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 30 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 30 G C -0.169 174.726 174.900 -0.008 0.000 0.990 30 G CA 0.156 45.253 45.100 -0.005 0.000 0.646 30 G HN 0.179 nan 8.290 nan 0.000 0.517 31 L N 1.401 122.618 121.223 -0.010 0.000 2.421 31 L HA 0.709 5.048 4.340 -0.000 0.000 0.263 31 L C 1.140 178.000 176.870 -0.017 0.000 1.122 31 L CA -0.041 54.791 54.840 -0.014 0.000 0.804 31 L CB 1.395 43.444 42.059 -0.015 0.000 1.150 31 L HN 0.354 nan 8.230 nan 0.000 0.457 32 T N -1.312 113.228 114.554 -0.022 0.000 2.885 32 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 32 T C -0.480 174.198 174.700 -0.037 0.000 1.019 32 T CA -0.722 61.362 62.100 -0.027 0.000 1.010 32 T CB 1.510 70.362 68.868 -0.027 0.000 1.022 32 T HN 0.170 nan 8.240 nan 0.000 0.466 33 I N 3.165 123.711 120.570 -0.039 0.000 2.291 33 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 33 I C 1.313 177.388 176.117 -0.071 0.000 1.064 33 I CA -0.400 60.868 61.300 -0.053 0.000 1.269 33 I CB 0.655 38.630 38.000 -0.041 0.000 1.418 33 I HN 0.985 nan 8.210 nan 0.000 0.485 34 A N 5.114 127.874 122.820 -0.099 0.000 2.030 34 A HA 0.675 4.995 4.320 -0.000 0.000 0.215 34 A C 1.025 178.499 177.584 -0.183 0.000 1.164 34 A CA 0.934 52.898 52.037 -0.122 0.000 0.697 34 A CB 0.074 19.000 19.000 -0.124 0.000 0.827 34 A HN 0.665 nan 8.150 nan 0.000 0.457 35 A N -1.032 121.637 122.820 -0.251 0.000 2.520 35 A HA 0.668 4.988 4.320 -0.000 0.000 0.298 35 A C -1.575 175.891 177.584 -0.198 0.000 1.051 35 A CA -0.368 51.454 52.037 -0.360 0.000 0.690 35 A CB 1.260 19.700 19.000 -0.934 0.000 1.281 35 A HN 0.860 nan 8.150 nan 0.000 0.402 36 L N 0.992 122.188 121.223 -0.045 0.000 2.505 36 L HA 0.727 5.067 4.340 -0.000 0.000 0.266 36 L C -0.876 176.080 176.870 0.143 0.000 0.954 36 L CA 0.208 55.086 54.840 0.064 0.000 0.852 36 L CB 2.016 44.085 42.059 0.017 0.000 1.282 36 L HN 0.895 nan 8.230 nan 0.000 0.403 37 Q N 3.707 123.624 119.800 0.197 0.000 2.327 37 Q HA 0.471 4.811 4.340 -0.000 0.000 0.265 37 Q C -2.124 173.936 176.000 0.101 0.000 0.993 37 Q CA -0.761 55.141 55.803 0.164 0.000 0.885 37 Q CB 2.326 31.213 28.738 0.249 0.000 1.379 37 Q HN 0.721 nan 8.270 nan 0.000 0.408 38 L N 4.291 125.551 121.223 0.063 0.000 2.292 38 L HA 0.663 5.003 4.340 -0.000 0.000 0.284 38 L C -1.235 175.658 176.870 0.038 0.000 1.065 38 L CA 0.459 55.321 54.840 0.036 0.000 0.806 38 L CB 0.799 42.869 42.059 0.019 0.000 1.175 38 L HN 0.749 nan 8.230 nan 0.000 0.431 39 R N 1.039 121.562 120.500 0.038 0.000 2.712 39 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 39 R C -1.007 175.311 176.300 0.030 0.000 1.032 39 R CA -0.510 55.610 56.100 0.033 0.000 0.874 39 R CB 0.375 30.700 30.300 0.041 0.000 1.256 39 R HN 0.529 nan 8.270 nan 0.000 0.468 40 T N -1.208 113.348 114.554 0.005 0.000 2.899 40 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 40 T C 0.106 174.793 174.700 -0.021 0.000 1.004 40 T CA -0.800 61.294 62.100 -0.010 0.000 1.043 40 T CB 1.341 70.194 68.868 -0.025 0.000 1.013 40 T HN 0.315 nan 8.240 nan 0.000 0.518 41 V N 1.837 121.732 119.914 -0.031 0.000 2.483 41 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 41 V C 0.433 176.468 176.094 -0.099 0.000 1.035 41 V CA -0.969 61.280 62.300 -0.085 0.000 0.896 41 V CB 1.633 33.439 31.823 -0.029 0.000 0.986 41 V HN 1.115 nan 8.190 nan 0.000 0.447 42 S N 2.544 118.156 115.700 -0.146 0.000 2.603 42 S HA 0.428 4.898 4.470 -0.000 0.000 0.268 42 S C 1.376 175.924 174.600 -0.087 0.000 1.317 42 S CA 0.085 58.220 58.200 -0.110 0.000 1.012 42 S CB 1.536 64.659 63.200 -0.128 0.000 0.926 42 S HN 1.009 nan 8.310 nan 0.000 0.539 43 A N 1.545 124.331 122.820 -0.056 0.000 1.929 43 A HA -0.055 4.264 4.320 -0.000 0.000 0.216 43 A C 1.878 179.446 177.584 -0.027 0.000 1.176 43 A CA 1.235 53.250 52.037 -0.037 0.000 0.628 43 A CB -0.633 18.352 19.000 -0.025 0.000 0.816 43 A HN 0.801 nan 8.150 nan 0.000 0.444 44 E N -0.373 119.803 120.200 -0.040 0.000 2.038 44 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 44 E C 1.915 178.480 176.600 -0.058 0.000 1.000 44 E CA 1.385 57.764 56.400 -0.034 0.000 0.803 44 E CB -0.377 29.294 29.700 -0.049 0.000 0.750 44 E HN 0.499 nan 8.360 nan 0.000 0.448 45 L N 0.570 121.712 121.223 -0.135 0.000 2.083 45 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 45 L C 2.036 178.806 176.870 -0.166 0.000 1.083 45 L CA 2.064 56.759 54.840 -0.243 0.000 0.752 45 L CB -0.858 40.932 42.059 -0.448 0.000 0.899 45 L HN 0.114 nan 8.230 nan 0.000 0.433 46 A N -0.580 122.193 122.820 -0.078 0.000 1.877 46 A HA -0.235 4.084 4.320 -0.000 0.000 0.216 46 A C 2.503 180.214 177.584 0.211 0.000 1.186 46 A CA 2.315 54.397 52.037 0.075 0.000 0.620 46 A CB -1.243 17.799 19.000 0.069 0.000 0.822 46 A HN 0.685 nan 8.150 nan 0.000 0.443 47 S N -0.407 115.390 115.700 0.162 0.000 2.399 47 S HA -0.237 4.233 4.470 -0.000 0.000 0.231 47 S C 1.921 176.721 174.600 0.333 0.000 1.022 47 S CA 1.429 59.838 58.200 0.347 0.000 0.983 47 S CB -0.556 62.835 63.200 0.319 0.000 0.803 47 S HN 0.697 nan 8.310 nan 0.000 0.480 48 Q N 0.005 119.902 119.800 0.161 0.000 2.123 48 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 48 Q C 2.269 178.332 176.000 0.104 0.000 0.966 48 Q CA 1.349 57.211 55.803 0.099 0.000 0.845 48 Q CB -0.399 28.346 28.738 0.011 0.000 0.907 48 Q HN 0.773 nan 8.270 nan 0.000 0.439 49 H N -0.543 118.530 119.070 0.006 0.000 2.428 49 H HA -0.102 4.454 4.556 -0.000 0.000 0.296 49 H C 0.413 175.709 175.328 -0.055 0.000 1.062 49 H CA 1.091 57.116 56.048 -0.038 0.000 1.350 49 H CB 0.345 30.068 29.762 -0.066 0.000 1.403 49 H HN 0.241 nan 8.280 nan 0.000 0.533 50 Y N 0.130 120.590 120.300 0.266 0.000 2.571 50 Y HA 0.332 4.882 4.550 -0.000 0.000 0.275 50 Y C 2.093 178.223 175.900 0.383 0.000 1.179 50 Y CA 0.208 58.521 58.100 0.355 0.000 1.242 50 Y CB -0.083 38.672 38.460 0.491 0.000 1.126 50 Y HN 0.257 nan 8.280 nan 0.000 0.524 51 A N 0.159 123.162 122.820 0.306 0.000 1.971 51 A HA -0.273 4.047 4.320 -0.000 0.000 0.222 51 A C 1.721 179.306 177.584 0.002 0.000 1.182 51 A CA 1.964 54.081 52.037 0.135 0.000 0.649 51 A CB -0.353 18.680 19.000 0.055 0.000 0.818 51 A HN 0.384 nan 8.150 nan 0.000 0.458 52 E N -0.290 119.899 120.200 -0.020 0.000 2.405 52 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 52 E C 0.335 176.709 176.600 -0.376 0.000 1.149 52 E CA 0.391 56.676 56.400 -0.191 0.000 0.933 52 E CB -0.211 29.351 29.700 -0.230 0.000 1.028 52 E HN 0.735 nan 8.360 nan 0.000 0.487 53 H N -2.108 116.967 119.070 0.009 0.000 3.566 53 H HA 0.090 4.646 4.556 -0.000 0.000 0.259 53 H C 0.814 175.834 175.328 -0.513 0.000 1.184 53 H CA -0.038 56.002 56.048 -0.013 0.000 1.107 53 H CB 0.426 30.427 29.762 0.398 0.000 1.726 53 H HN 0.237 nan 8.280 nan 0.000 0.743 54 E N 1.038 120.759 120.200 -0.797 0.000 2.331 54 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 54 E C 1.982 178.222 176.600 -0.599 0.000 1.008 54 E CA 1.076 56.705 56.400 -1.285 0.000 0.843 54 E CB 0.219 29.461 29.700 -0.763 0.000 0.761 54 E HN 0.496 nan 8.360 nan 0.000 0.507 55 G N 0.540 109.130 108.800 -0.350 0.000 2.486 55 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.210 55 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.210 55 G C 0.318 175.091 174.900 -0.212 0.000 1.168 55 G CA -0.298 44.671 45.100 -0.218 0.000 0.820 55 G HN 0.075 nan 8.290 nan 0.000 0.544 56 K N 0.948 121.200 120.400 -0.247 0.000 2.457 56 K HA 0.026 4.346 4.320 -0.000 0.000 0.269 56 K C -1.540 174.770 176.600 -0.483 0.000 0.969 56 K CA -0.575 55.458 56.287 -0.424 0.000 0.921 56 K CB 0.440 32.534 32.500 -0.677 0.000 0.940 56 K HN -0.019 nan 8.250 nan 0.000 0.517 57 P HA -0.160 nan 4.420 nan 0.000 0.212 57 P C 0.956 178.119 177.300 -0.228 0.000 1.180 57 P CA 1.286 64.207 63.100 -0.299 0.000 0.906 57 P CB -0.091 31.500 31.700 -0.181 0.000 0.782 58 F N -2.009 117.955 119.950 0.023 0.000 2.605 58 F HA -0.011 4.515 4.527 -0.000 0.000 0.296 58 F C 1.873 177.678 175.800 0.009 0.000 1.146 58 F CA -0.271 57.719 58.000 -0.016 0.000 1.478 58 F CB -2.223 36.725 39.000 -0.087 0.000 1.107 58 F HN -0.155 nan 8.300 nan 0.000 0.600 59 F N 1.948 121.875 119.950 -0.038 0.000 2.147 59 F HA -0.154 4.373 4.527 -0.000 0.000 0.301 59 F C 2.395 178.229 175.800 0.056 0.000 1.084 59 F CA 1.494 59.525 58.000 0.050 0.000 1.268 59 F CB -0.554 38.440 39.000 -0.009 0.000 1.009 59 F HN 0.143 nan 8.300 nan 0.000 0.486 60 G N -1.015 107.805 108.800 0.033 0.000 2.414 60 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 60 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 60 G C 1.714 176.574 174.900 -0.068 0.000 1.188 60 G CA 0.864 45.931 45.100 -0.056 0.000 0.783 60 G HN 0.394 nan 8.290 nan 0.000 0.537 61 S N 0.245 115.944 115.700 -0.003 0.000 2.442 61 S HA -0.056 4.414 4.470 -0.000 0.000 0.236 61 S C 2.086 176.673 174.600 -0.021 0.000 1.007 61 S CA 0.716 58.918 58.200 0.003 0.000 0.965 61 S CB -0.131 63.076 63.200 0.012 0.000 0.773 61 S HN 0.208 nan 8.310 nan 0.000 0.504 62 L N 1.440 122.605 121.223 -0.098 0.000 2.109 62 L HA 0.138 4.477 4.340 -0.000 0.000 0.207 62 L C 1.788 178.559 176.870 -0.165 0.000 1.086 62 L CA 1.516 56.230 54.840 -0.210 0.000 0.760 62 L CB -0.404 41.422 42.059 -0.388 0.000 0.910 62 L HN 0.287 nan 8.230 nan 0.000 0.437 63 L N -1.527 119.563 121.223 -0.221 0.000 2.240 63 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 63 L C 2.260 179.105 176.870 -0.041 0.000 1.106 63 L CA 0.629 55.389 54.840 -0.134 0.000 0.793 63 L CB -0.527 41.374 42.059 -0.264 0.000 0.927 63 L HN 0.301 nan 8.230 nan 0.000 0.446 64 E N 0.138 120.326 120.200 -0.020 0.000 2.106 64 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 64 E C 1.992 178.646 176.600 0.090 0.000 0.984 64 E CA 1.171 57.589 56.400 0.029 0.000 0.806 64 E CB 0.027 29.752 29.700 0.042 0.000 0.750 64 E HN 0.422 nan 8.360 nan 0.000 0.458 65 F N 0.443 120.387 119.950 -0.010 0.000 2.149 65 F HA -0.070 4.457 4.527 0.000 0.000 0.294 65 F C 2.011 177.849 175.800 0.064 0.000 1.095 65 F CA 0.557 58.579 58.000 0.037 0.000 1.276 65 F CB 0.089 39.108 39.000 0.031 0.000 1.023 65 F HN -0.070 nan 8.300 nan 0.000 0.480 66 I N 0.204 120.718 120.570 -0.093 0.000 3.083 66 I HA -0.146 4.024 4.170 -0.000 0.000 0.273 66 I C 1.372 177.423 176.117 -0.109 0.000 1.297 66 I CA 1.441 62.669 61.300 -0.121 0.000 1.452 66 I CB -0.500 37.640 38.000 0.233 0.000 1.078 66 I HN 0.161 nan 8.210 nan 0.000 0.484 67 T N -1.716 112.781 114.554 -0.094 0.000 3.003 67 T HA 0.054 4.404 4.350 -0.000 0.000 0.261 67 T C 1.804 176.458 174.700 -0.077 0.000 1.003 67 T CA 0.717 62.777 62.100 -0.067 0.000 0.917 67 T CB 0.044 68.890 68.868 -0.037 0.000 1.084 67 T HN 0.451 nan 8.240 nan 0.000 0.522 68 S N 0.756 116.391 115.700 -0.108 0.000 2.447 68 S HA 0.252 4.722 4.470 -0.000 0.000 0.233 68 S C 1.167 175.717 174.600 -0.083 0.000 1.006 68 S CA 0.503 58.661 58.200 -0.069 0.000 0.957 68 S CB -0.013 63.169 63.200 -0.030 0.000 0.773 68 S HN 0.552 nan 8.310 nan 0.000 0.507 69 G N 0.864 109.586 108.800 -0.128 0.000 2.687 69 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 69 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 69 G C -3.400 171.446 174.900 -0.090 0.000 1.420 69 G CA -1.368 43.673 45.100 -0.097 0.000 0.796 69 G HN 0.126 nan 8.290 nan 0.000 0.485 70 P HA 0.483 nan 4.420 nan 0.000 0.276 70 P C -0.260 177.012 177.300 -0.047 0.000 1.252 70 P CA -0.232 62.844 63.100 -0.040 0.000 0.802 70 P CB 1.742 33.426 31.700 -0.026 0.000 1.035 71 V N -1.532 118.370 119.914 -0.020 0.000 3.102 71 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 71 V C -0.812 175.267 176.094 -0.025 0.000 1.135 71 V CA -1.017 61.262 62.300 -0.035 0.000 1.022 71 V CB 1.948 33.746 31.823 -0.041 0.000 1.056 71 V HN 0.235 nan 8.190 nan 0.000 0.436 72 V N 2.289 122.173 119.914 -0.050 0.000 2.384 72 V HA 0.851 4.971 4.120 -0.000 0.000 0.287 72 V C 0.557 176.603 176.094 -0.079 0.000 1.020 72 V CA 0.254 62.535 62.300 -0.031 0.000 0.850 72 V CB 1.104 32.915 31.823 -0.020 0.000 0.987 72 V HN 1.417 nan 8.190 nan 0.000 0.436 73 A N 4.267 127.064 122.820 -0.039 0.000 2.324 73 A HA 1.012 5.331 4.320 -0.000 0.000 0.330 73 A C -0.150 177.549 177.584 0.191 0.000 1.165 73 A CA -0.154 51.837 52.037 -0.076 0.000 0.813 73 A CB 1.569 20.454 19.000 -0.192 0.000 1.197 73 A HN 1.463 nan 8.150 nan 0.000 0.484 74 A N 1.421 124.348 122.820 0.179 0.000 2.594 74 A HA 0.697 5.017 4.320 -0.000 0.000 0.295 74 A C -1.180 176.436 177.584 0.053 0.000 1.071 74 A CA -0.389 51.722 52.037 0.122 0.000 0.685 74 A CB 0.872 19.884 19.000 0.020 0.000 1.285 74 A HN 0.737 nan 8.150 nan 0.000 0.405 75 I N 1.958 122.447 120.570 -0.135 0.000 2.330 75 I HA 0.365 4.534 4.170 -0.000 0.000 0.289 75 I C -0.675 175.383 176.117 -0.099 0.000 1.001 75 I CA -0.757 60.462 61.300 -0.134 0.000 1.193 75 I CB 1.611 39.439 38.000 -0.286 0.000 1.345 75 I HN 0.330 nan 8.210 nan 0.000 0.461 76 V N 6.496 126.377 119.914 -0.056 0.000 2.439 76 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 76 V C 0.012 176.082 176.094 -0.041 0.000 1.039 76 V CA -0.433 61.839 62.300 -0.047 0.000 0.913 76 V CB 1.632 33.433 31.823 -0.037 0.000 0.983 76 V HN 0.717 nan 8.190 nan 0.000 0.460 77 E N 2.732 122.908 120.200 -0.040 0.000 2.266 77 E HA 0.750 5.100 4.350 -0.000 0.000 0.268 77 E C -0.247 176.338 176.600 -0.024 0.000 0.879 77 E CA -0.113 56.268 56.400 -0.032 0.000 0.762 77 E CB 2.295 31.971 29.700 -0.039 0.000 1.199 77 E HN 0.953 nan 8.360 nan 0.000 0.422 78 G N 1.222 110.011 108.800 -0.019 0.000 2.356 78 G HA2 0.010 3.970 3.960 -0.000 0.000 0.300 78 G HA3 0.010 3.970 3.960 -0.000 0.000 0.300 78 G C -1.000 173.893 174.900 -0.011 0.000 1.331 78 G CA -0.738 44.353 45.100 -0.015 0.000 0.905 78 G HN 0.427 nan 8.290 nan 0.000 0.587 79 T N 0.737 115.286 114.554 -0.009 0.000 2.867 79 T HA 0.359 4.709 4.350 -0.000 0.000 0.297 79 T C 1.187 175.883 174.700 -0.007 0.000 0.989 79 T CA 1.034 63.130 62.100 -0.007 0.000 1.159 79 T CB 0.383 69.248 68.868 -0.006 0.000 0.928 79 T HN 0.957 nan 8.240 nan 0.000 0.538 80 R N 0.887 121.384 120.500 -0.006 0.000 3.758 80 R HA -0.284 4.056 4.340 -0.000 0.000 0.299 80 R C 1.630 177.926 176.300 -0.008 0.000 1.182 80 R CA 0.649 56.746 56.100 -0.005 0.000 0.809 80 R CB -1.819 28.478 30.300 -0.005 0.000 1.249 80 R HN 0.853 nan 8.270 nan 0.000 0.497 81 A N 0.358 123.172 122.820 -0.010 0.000 1.903 81 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 81 A C 1.910 179.484 177.584 -0.017 0.000 1.191 81 A CA 1.970 53.999 52.037 -0.014 0.000 0.638 81 A CB -0.371 18.620 19.000 -0.016 0.000 0.823 81 A HN 0.435 nan 8.150 nan 0.000 0.451 82 I N -0.509 120.052 120.570 -0.014 0.000 2.127 82 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 82 I C 2.964 179.069 176.117 -0.019 0.000 1.075 82 I CA 1.308 62.597 61.300 -0.017 0.000 1.334 82 I CB -0.403 37.592 38.000 -0.009 0.000 1.040 82 I HN 0.373 nan 8.210 nan 0.000 0.405 83 A N 0.498 123.312 122.820 -0.011 0.000 1.929 83 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 83 A C 2.518 180.095 177.584 -0.011 0.000 1.176 83 A CA 1.511 53.543 52.037 -0.009 0.000 0.628 83 A CB -0.703 18.294 19.000 -0.005 0.000 0.816 83 A HN 0.427 nan 8.150 nan 0.000 0.444 84 A N -0.500 122.313 122.820 -0.011 0.000 1.902 84 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 84 A C 2.197 179.773 177.584 -0.013 0.000 1.181 84 A CA 1.744 53.775 52.037 -0.010 0.000 0.623 84 A CB -0.895 18.099 19.000 -0.009 0.000 0.818 84 A HN 0.360 nan 8.150 nan 0.000 0.443 85 V N 0.302 120.204 119.914 -0.021 0.000 2.407 85 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 85 V C 2.682 178.760 176.094 -0.027 0.000 1.055 85 V CA 1.997 64.281 62.300 -0.027 0.000 1.049 85 V CB -0.778 31.018 31.823 -0.045 0.000 0.662 85 V HN 0.491 nan 8.190 nan 0.000 0.455 86 R N -0.326 120.157 120.500 -0.028 0.000 2.081 86 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 86 R C 2.334 178.630 176.300 -0.007 0.000 1.131 86 R CA 1.664 57.751 56.100 -0.021 0.000 0.960 86 R CB -0.476 29.814 30.300 -0.017 0.000 0.856 86 R HN 0.610 nan 8.270 nan 0.000 0.436 87 Q N 0.690 120.487 119.800 -0.006 0.000 2.061 87 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 87 Q C 1.992 177.993 176.000 0.002 0.000 0.984 87 Q CA 1.332 57.134 55.803 -0.001 0.000 0.846 87 Q CB 0.036 28.773 28.738 -0.002 0.000 0.902 87 Q HN 0.116 nan 8.270 nan 0.000 0.421 88 L N 0.477 121.701 121.223 0.003 0.000 2.046 88 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 88 L C 2.372 179.255 176.870 0.022 0.000 1.077 88 L CA 2.049 56.896 54.840 0.011 0.000 0.747 88 L CB -1.140 40.926 42.059 0.011 0.000 0.896 88 L HN 0.308 nan 8.230 nan 0.000 0.432 89 A N -1.477 121.353 122.820 0.017 0.000 1.897 89 A HA 0.397 4.717 4.320 -0.000 0.000 0.215 89 A C 1.317 178.921 177.584 0.033 0.000 1.181 89 A CA 1.070 53.126 52.037 0.031 0.000 0.620 89 A CB -0.824 18.186 19.000 0.017 0.000 0.821 89 A HN 0.563 nan 8.150 nan 0.000 0.443 90 G N -2.769 106.043 108.800 0.020 0.000 2.707 90 G HA2 0.380 4.339 3.960 -0.000 0.000 0.686 90 G HA3 0.380 4.339 3.960 -0.000 0.000 0.686 90 G C 0.356 175.269 174.900 0.021 0.000 1.315 90 G CA -0.359 44.751 45.100 0.017 0.000 0.832 90 G HN 1.408 nan 8.290 nan 0.000 0.573 91 G N -1.005 107.805 108.800 0.017 0.000 2.732 91 G HA2 0.495 4.455 3.960 -0.000 0.000 0.244 91 G HA3 0.495 4.455 3.960 -0.000 0.000 0.244 91 G C 1.395 176.310 174.900 0.025 0.000 1.226 91 G CA 1.039 46.151 45.100 0.019 0.000 0.860 91 G HN 1.439 nan 8.290 nan 0.000 0.583 92 T N -0.221 114.348 114.554 0.026 0.000 2.684 92 T HA -0.130 4.219 4.350 -0.000 0.000 0.267 92 T C 1.084 175.788 174.700 0.007 0.000 1.036 92 T CA 1.479 63.593 62.100 0.024 0.000 1.148 92 T CB -0.125 68.755 68.868 0.020 0.000 0.863 92 T HN 0.568 nan 8.240 nan 0.000 0.436 93 D N 2.345 122.745 120.400 -0.000 0.000 2.352 93 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 93 D C -1.487 174.814 176.300 0.002 0.000 1.224 93 D CA -2.155 51.840 54.000 -0.008 0.000 0.879 93 D CB 1.553 42.346 40.800 -0.012 0.000 1.057 93 D HN 0.114 nan 8.370 nan 0.000 0.491 94 P HA -0.136 nan 4.420 nan 0.000 0.221 94 P C 1.243 178.547 177.300 0.007 0.000 1.145 94 P CA 0.570 63.680 63.100 0.017 0.000 0.795 94 P CB 0.667 32.389 31.700 0.037 0.000 0.775 95 V N -0.590 119.326 119.914 0.002 0.000 2.922 95 V HA 0.049 4.169 4.120 -0.000 0.000 0.242 95 V C 2.518 178.609 176.094 -0.005 0.000 1.094 95 V CA 1.134 63.433 62.300 -0.002 0.000 1.106 95 V CB -0.591 31.232 31.823 -0.001 0.000 0.799 95 V HN 0.046 nan 8.190 nan 0.000 0.474 96 Q N -0.506 119.292 119.800 -0.004 0.000 2.391 96 Q HA 0.298 4.638 4.340 -0.000 0.000 0.211 96 Q C 1.901 177.899 176.000 -0.003 0.000 0.908 96 Q CA 0.960 56.761 55.803 -0.004 0.000 0.920 96 Q CB 0.527 29.262 28.738 -0.005 0.000 1.056 96 Q HN 0.603 nan 8.270 nan 0.000 0.523 97 A N 0.475 123.294 122.820 -0.001 0.000 2.074 97 A HA 0.485 4.805 4.320 -0.000 0.000 0.200 97 A C 0.862 178.447 177.584 0.002 0.000 1.335 97 A CA 0.193 52.231 52.037 0.001 0.000 0.922 97 A CB 0.302 19.304 19.000 0.004 0.000 0.972 97 A HN 0.202 nan 8.150 nan 0.000 0.475 98 A N 0.709 123.530 122.820 0.002 0.000 2.366 98 A HA 0.651 4.971 4.320 -0.000 0.000 0.272 98 A C 0.547 178.125 177.584 -0.009 0.000 1.135 98 A CA 0.246 52.284 52.037 0.001 0.000 0.804 98 A CB -0.120 18.884 19.000 0.007 0.000 1.064 98 A HN 1.192 nan 8.150 nan 0.000 0.499 99 A N 4.257 127.070 122.820 -0.012 0.000 2.322 99 A HA 0.658 4.978 4.320 -0.000 0.000 0.269 99 A C -2.464 175.100 177.584 -0.033 0.000 1.094 99 A CA -1.508 50.517 52.037 -0.019 0.000 0.807 99 A CB -0.290 18.701 19.000 -0.016 0.000 1.047 99 A HN 0.619 nan 8.150 nan 0.000 0.487 100 P HA 0.340 nan 4.420 nan 0.000 0.269 100 P C 0.972 178.233 177.300 -0.064 0.000 1.209 100 P CA 1.622 64.683 63.100 -0.064 0.000 0.776 100 P CB 0.827 32.493 31.700 -0.057 0.000 0.876 101 G N 0.737 109.482 108.800 -0.092 0.000 2.232 101 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 101 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 101 G C 0.354 175.221 174.900 -0.056 0.000 0.996 101 G CA 0.274 45.331 45.100 -0.072 0.000 0.626 101 G HN 0.807 nan 8.290 nan 0.000 0.509 102 T N -1.037 113.487 114.554 -0.051 0.000 2.912 102 T HA 0.736 5.086 4.350 -0.000 0.000 0.280 102 T C 1.737 176.432 174.700 -0.008 0.000 0.989 102 T CA -0.185 61.906 62.100 -0.015 0.000 0.995 102 T CB 1.628 70.495 68.868 -0.002 0.000 1.077 102 T HN 0.169 nan 8.240 nan 0.000 0.531 103 I N 0.291 120.902 120.570 0.069 0.000 2.179 103 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 103 I C 3.060 179.288 176.117 0.186 0.000 1.088 103 I CA 1.372 62.785 61.300 0.190 0.000 1.357 103 I CB -0.359 37.751 38.000 0.183 0.000 1.051 103 I HN 0.648 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 -0.055 4.285 4.340 -0.000 0.000 0.228 104 R C 2.452 178.773 176.300 0.035 0.000 1.110 104 R CA 1.275 57.431 56.100 0.093 0.000 0.973 104 R CB -0.648 29.694 30.300 0.069 0.000 0.869 104 R HN 0.438 nan 8.270 nan 0.000 0.440 105 G N 1.046 109.838 108.800 -0.014 0.000 2.422 105 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 105 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 105 G C 0.833 175.656 174.900 -0.130 0.000 1.146 105 G CA 0.959 46.026 45.100 -0.055 0.000 0.769 105 G HN 0.208 nan 8.290 nan 0.000 0.547 106 D N -0.291 119.949 120.400 -0.267 0.000 2.249 106 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 106 D C 1.564 177.498 176.300 -0.611 0.000 0.962 106 D CA 0.573 54.242 54.000 -0.553 0.000 0.860 106 D CB -0.009 40.202 40.800 -0.981 0.000 0.955 106 D HN 0.419 nan 8.370 nan 0.000 0.505 107 F N 0.206 120.167 119.950 0.018 0.000 2.752 107 F HA 0.413 4.940 4.527 -0.000 0.000 0.310 107 F C 0.906 176.723 175.800 0.030 0.000 1.097 107 F CA -0.534 57.479 58.000 0.022 0.000 1.238 107 F CB 0.158 39.172 39.000 0.023 0.000 1.061 107 F HN -0.220 nan 8.300 nan 0.000 0.591 108 A N 0.119 123.047 122.820 0.180 0.000 2.311 108 A HA 0.675 4.995 4.320 -0.000 0.000 0.334 108 A C 0.251 177.887 177.584 0.087 0.000 1.139 108 A CA -0.118 52.002 52.037 0.139 0.000 0.830 108 A CB 1.283 20.365 19.000 0.137 0.000 1.234 108 A HN 0.119 nan 8.150 nan 0.000 0.483 109 L N -0.380 120.897 121.223 0.089 0.000 2.663 109 L HA 0.330 4.670 4.340 -0.000 0.000 0.218 109 L C 0.597 177.496 176.870 0.048 0.000 1.043 109 L CA 1.326 56.204 54.840 0.062 0.000 0.876 109 L CB -0.410 41.689 42.059 0.067 0.000 1.263 109 L HN 0.833 nan 8.230 nan 0.000 0.486 110 E N -1.587 118.653 120.200 0.066 0.000 2.244 110 E HA 0.320 4.670 4.350 -0.000 0.000 0.266 110 E C 0.407 176.976 176.600 -0.051 0.000 0.914 110 E CA -0.168 56.234 56.400 0.004 0.000 0.794 110 E CB 1.555 31.259 29.700 0.007 0.000 1.210 110 E HN -0.149 nan 8.360 nan 0.000 0.414 111 T N 1.551 116.038 114.554 -0.111 0.000 2.788 111 T HA -0.169 4.180 4.350 -0.000 0.000 0.268 111 T C 1.477 176.024 174.700 -0.255 0.000 1.044 111 T CA 1.357 63.374 62.100 -0.138 0.000 1.139 111 T CB -0.067 68.717 68.868 -0.139 0.000 0.867 111 T HN 0.368 nan 8.240 nan 0.000 0.454 112 Q N 0.683 120.213 119.800 -0.451 0.000 2.096 112 Q HA -0.014 4.325 4.340 -0.000 0.000 0.204 112 Q C 0.353 175.812 176.000 -0.903 0.000 0.982 112 Q CA 1.143 56.451 55.803 -0.825 0.000 0.850 112 Q CB -0.405 27.577 28.738 -1.261 0.000 0.901 112 Q HN 0.526 nan 8.270 nan 0.000 0.422 113 F N 1.443 121.271 119.950 -0.203 0.000 2.434 113 F HA 0.277 4.804 4.527 -0.000 0.000 0.316 113 F C 0.115 175.910 175.800 -0.007 0.000 1.222 113 F CA -1.312 56.616 58.000 -0.119 0.000 1.207 113 F CB -0.252 38.698 39.000 -0.083 0.000 1.466 113 F HN 0.094 nan 8.300 nan 0.000 0.545 114 N N 1.487 120.259 118.700 0.121 0.000 2.320 114 N HA 0.136 4.876 4.740 -0.000 0.000 0.237 114 N C 0.891 176.495 175.510 0.156 0.000 1.129 114 N CA -0.089 53.035 53.050 0.123 0.000 0.854 114 N CB -0.251 38.277 38.487 0.068 0.000 1.083 114 N HN 0.608 nan 8.380 nan 0.000 0.504 115 L N -3.102 118.239 121.223 0.197 0.000 4.775 115 L HA -0.327 4.013 4.340 -0.000 0.000 0.388 115 L C 0.383 177.338 176.870 0.141 0.000 1.571 115 L CA 1.867 56.807 54.840 0.167 0.000 2.261 115 L CB -1.403 40.734 42.059 0.129 0.000 1.390 115 L HN 0.294 nan 8.230 nan 0.000 0.654 116 V N -1.892 118.103 119.914 0.135 0.000 3.160 116 V HA 0.769 4.889 4.120 -0.000 0.000 0.310 116 V C -1.286 174.904 176.094 0.160 0.000 1.181 116 V CA -0.340 62.027 62.300 0.112 0.000 1.047 116 V CB 2.216 34.079 31.823 0.067 0.000 1.068 116 V HN 0.349 nan 8.190 nan 0.000 0.441 117 H N 1.018 120.105 119.070 0.028 0.000 2.894 117 H HA 0.793 5.349 4.556 -0.000 0.000 0.367 117 H C -0.507 174.827 175.328 0.009 0.000 1.144 117 H CA 0.257 56.329 56.048 0.039 0.000 1.180 117 H CB 2.058 31.851 29.762 0.051 0.000 1.758 117 H HN 0.967 nan 8.280 nan 0.000 0.541 118 G N 2.005 110.306 108.800 -0.831 0.000 2.591 118 G HA2 0.426 4.386 3.960 -0.000 0.000 0.306 118 G HA3 0.426 4.386 3.960 -0.000 0.000 0.306 118 G C -1.016 173.473 174.900 -0.685 0.000 1.334 118 G CA -0.841 43.902 45.100 -0.595 0.000 0.981 118 G HN 0.660 nan 8.290 nan 0.000 0.491 119 S N 0.205 115.701 115.700 -0.338 0.000 2.552 119 S HA 0.073 4.543 4.470 -0.000 0.000 0.289 119 S C 1.172 175.741 174.600 -0.052 0.000 1.304 119 S CA 0.440 58.587 58.200 -0.088 0.000 1.063 119 S CB 1.033 64.238 63.200 0.008 0.000 0.848 119 S HN 0.800 nan 8.310 nan 0.000 0.499 120 D N 0.650 121.064 120.400 0.023 0.000 2.347 120 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 120 D C 0.579 176.892 176.300 0.021 0.000 0.985 120 D CA 0.287 54.303 54.000 0.026 0.000 0.879 120 D CB 0.071 40.907 40.800 0.061 0.000 0.919 120 D HN 0.410 nan 8.370 nan 0.000 0.526 121 S N -2.621 113.093 115.700 0.023 0.000 2.615 121 S HA 0.600 5.070 4.470 -0.000 0.000 0.268 121 S C 0.721 175.333 174.600 0.022 0.000 1.146 121 S CA -0.575 57.637 58.200 0.020 0.000 0.818 121 S CB 0.995 64.209 63.200 0.022 0.000 1.111 121 S HN 0.093 nan 8.310 nan 0.000 0.465 122 A N 0.254 123.085 122.820 0.018 0.000 2.070 122 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 122 A C 1.861 179.461 177.584 0.025 0.000 1.159 122 A CA 1.881 53.929 52.037 0.019 0.000 0.656 122 A CB -0.906 18.103 19.000 0.015 0.000 0.800 122 A HN 0.887 nan 8.150 nan 0.000 0.453 123 E N 0.061 120.276 120.200 0.026 0.000 2.042 123 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 123 E C 2.187 178.809 176.600 0.037 0.000 0.974 123 E CA 1.089 57.506 56.400 0.028 0.000 0.806 123 E CB -0.000 29.713 29.700 0.022 0.000 0.769 123 E HN 0.699 nan 8.360 nan 0.000 0.451 124 S N 0.494 116.219 115.700 0.041 0.000 2.481 124 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 124 S C 2.049 176.697 174.600 0.080 0.000 0.996 124 S CA 0.650 58.883 58.200 0.056 0.000 0.942 124 S CB 0.072 63.307 63.200 0.058 0.000 0.768 124 S HN 0.349 nan 8.310 nan 0.000 0.520 125 A N 2.027 124.887 122.820 0.067 0.000 1.877 125 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 125 A C 2.368 180.007 177.584 0.092 0.000 1.186 125 A CA 1.530 53.613 52.037 0.076 0.000 0.620 125 A CB -0.793 18.235 19.000 0.047 0.000 0.822 125 A HN 0.594 nan 8.150 nan 0.000 0.443 126 Q N -1.114 118.730 119.800 0.074 0.000 2.084 126 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 126 Q C 2.426 178.482 176.000 0.094 0.000 0.978 126 Q CA 1.499 57.348 55.803 0.077 0.000 0.844 126 Q CB -0.197 28.574 28.738 0.054 0.000 0.898 126 Q HN 0.673 nan 8.270 nan 0.000 0.426 127 R N 1.064 121.615 120.500 0.085 0.000 2.082 127 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 127 R C 1.918 178.303 176.300 0.141 0.000 1.136 127 R CA 1.802 57.954 56.100 0.087 0.000 0.935 127 R CB -0.009 30.328 30.300 0.062 0.000 0.842 127 R HN 0.258 nan 8.270 nan 0.000 0.430 128 E N 0.099 120.408 120.200 0.182 0.000 2.077 128 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 128 E C 2.011 178.839 176.600 0.380 0.000 0.989 128 E CA 1.460 58.053 56.400 0.320 0.000 0.800 128 E CB -0.081 29.805 29.700 0.311 0.000 0.746 128 E HN 0.419 nan 8.360 nan 0.000 0.452 129 I N 0.734 121.468 120.570 0.272 0.000 2.567 129 I HA -0.237 3.933 4.170 -0.000 0.000 0.257 129 I C 2.331 178.627 176.117 0.297 0.000 1.184 129 I CA 0.539 62.025 61.300 0.309 0.000 1.451 129 I CB -0.208 37.919 38.000 0.211 0.000 1.089 129 I HN 0.116 nan 8.210 nan 0.000 0.441 130 A N 0.779 123.726 122.820 0.212 0.000 1.872 130 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 130 A C 2.085 179.739 177.584 0.118 0.000 1.187 130 A CA 1.202 53.328 52.037 0.149 0.000 0.614 130 A CB -0.551 18.510 19.000 0.100 0.000 0.826 130 A HN 0.265 nan 8.150 nan 0.000 0.442 131 L N -2.377 118.913 121.223 0.113 0.000 2.093 131 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 131 L C 2.178 178.945 176.870 -0.170 0.000 1.085 131 L CA 1.412 56.225 54.840 -0.046 0.000 0.755 131 L CB -0.804 41.194 42.059 -0.101 0.000 0.904 131 L HN 0.642 nan 8.230 nan 0.000 0.435 132 W N -2.419 118.823 121.300 -0.098 0.000 2.640 132 W HA 0.111 4.771 4.660 -0.000 0.000 0.268 132 W C 0.583 176.746 176.519 -0.594 0.000 1.263 132 W CA -0.064 57.067 57.345 -0.356 0.000 1.344 132 W CB 0.060 29.269 29.460 -0.420 0.000 1.093 132 W HN -0.140 nan 8.180 nan 0.000 0.603 133 F N 1.564 121.648 119.950 0.223 0.000 2.564 133 F HA 0.325 4.852 4.527 -0.000 0.000 0.329 133 F C -2.195 173.656 175.800 0.084 0.000 1.458 133 F CA -2.886 55.193 58.000 0.131 0.000 1.117 133 F CB -0.049 39.021 39.000 0.118 0.000 1.383 133 F HN -0.394 nan 8.300 nan 0.000 0.571 134 P HA 0.209 nan 4.420 nan 0.000 0.263 134 P C 0.872 178.238 177.300 0.111 0.000 1.195 134 P CA 1.218 64.385 63.100 0.110 0.000 0.762 134 P CB 1.386 33.116 31.700 0.051 0.000 0.799 135 G N 2.175 111.031 108.800 0.094 0.000 2.376 135 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.208 135 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.208 135 G C 0.350 175.291 174.900 0.070 0.000 1.032 135 G CA 0.119 45.263 45.100 0.073 0.000 0.641 135 G HN 0.854 nan 8.290 nan 0.000 0.503 136 A N 0.000 122.875 122.820 0.092 0.000 2.254 136 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 136 A CA 0.000 52.070 52.037 0.055 0.000 0.836 136 A CB 0.000 19.016 19.000 0.027 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486