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_B 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 0.000 174.694 174.700 -0.009 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 3 E N 3.094 123.288 120.200 -0.009 0.000 2.359 3 E HA 0.780 5.130 4.350 -0.000 0.000 0.255 3 E C -0.235 176.357 176.600 -0.014 0.000 1.191 3 E CA -1.240 55.155 56.400 -0.008 0.000 0.952 3 E CB 1.233 30.930 29.700 -0.005 0.000 1.152 3 E HN 0.610 nan 8.360 nan 0.000 0.496 4 R N -0.741 119.752 120.500 -0.012 0.000 2.725 4 R HA 0.521 4.861 4.340 -0.000 0.000 0.277 4 R C -1.139 175.154 176.300 -0.012 0.000 0.987 4 R CA -0.479 55.609 56.100 -0.020 0.000 0.901 4 R CB 2.520 32.806 30.300 -0.023 0.000 1.207 4 R HN 0.574 nan 8.270 nan 0.000 0.463 5 T N 1.169 115.710 114.554 -0.022 0.000 2.864 5 T HA 0.519 4.868 4.350 -0.000 0.000 0.299 5 T C -1.841 172.847 174.700 -0.019 0.000 1.166 5 T CA -0.645 61.445 62.100 -0.016 0.000 1.007 5 T CB 1.287 70.134 68.868 -0.034 0.000 1.219 5 T HN 0.316 nan 8.240 nan 0.000 0.506 6 L N 3.608 124.829 121.223 -0.002 0.000 2.309 6 L HA 0.840 5.179 4.340 -0.000 0.000 0.282 6 L C -1.180 175.648 176.870 -0.069 0.000 1.036 6 L CA -0.264 54.577 54.840 0.003 0.000 0.806 6 L CB 1.382 43.483 42.059 0.070 0.000 1.220 6 L HN 0.470 nan 8.230 nan 0.000 0.429 7 V N 6.256 126.124 119.914 -0.076 0.000 2.540 7 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 7 V C -0.364 175.658 176.094 -0.121 0.000 1.035 7 V CA -0.570 61.672 62.300 -0.096 0.000 0.873 7 V CB 1.784 33.565 31.823 -0.071 0.000 0.992 7 V HN 0.607 nan 8.190 nan 0.000 0.428 8 L N 5.447 126.610 121.223 -0.101 0.000 2.362 8 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 8 L C -0.810 176.023 176.870 -0.062 0.000 0.998 8 L CA -0.527 54.209 54.840 -0.174 0.000 0.820 8 L CB 2.240 44.136 42.059 -0.272 0.000 1.270 8 L HN 0.506 nan 8.230 nan 0.000 0.415 9 I N 3.753 124.281 120.570 -0.071 0.000 2.330 9 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 9 I C 0.149 176.255 176.117 -0.019 0.000 1.025 9 I CA -0.585 60.703 61.300 -0.020 0.000 1.197 9 I CB 1.061 39.046 38.000 -0.026 0.000 1.358 9 I HN 0.541 nan 8.210 nan 0.000 0.467 10 K N 6.821 127.245 120.400 0.039 0.000 2.187 10 K HA 0.131 4.450 4.320 -0.000 0.000 0.247 10 K C -1.579 175.027 176.600 0.010 0.000 1.019 10 K CA -1.140 55.173 56.287 0.043 0.000 0.893 10 K CB 0.156 32.789 32.500 0.221 0.000 1.025 10 K HN 0.208 nan 8.250 nan 0.000 0.500 11 P HA -0.261 nan 4.420 nan 0.000 0.216 11 P C 0.595 177.920 177.300 0.043 0.000 1.154 11 P CA 1.591 64.618 63.100 -0.122 0.000 0.865 11 P CB 0.030 31.502 31.700 -0.380 0.000 0.789 12 D N -1.151 119.400 120.400 0.252 0.000 2.178 12 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 12 D C 2.158 178.517 176.300 0.097 0.000 0.974 12 D CA 1.658 55.789 54.000 0.218 0.000 0.841 12 D CB -1.483 39.533 40.800 0.359 0.000 0.953 12 D HN 0.170 nan 8.370 nan 0.000 0.478 13 G N 0.905 109.763 108.800 0.096 0.000 2.408 13 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 13 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 13 G C 1.910 176.797 174.900 -0.020 0.000 1.150 13 G CA 0.454 45.569 45.100 0.025 0.000 0.776 13 G HN 0.314 nan 8.290 nan 0.000 0.542 14 I N 0.173 120.735 120.570 -0.013 0.000 2.286 14 I HA -0.066 4.103 4.170 -0.000 0.000 0.245 14 I C 2.590 178.687 176.117 -0.032 0.000 1.104 14 I CA 1.087 62.369 61.300 -0.030 0.000 1.397 14 I CB -0.198 37.784 38.000 -0.030 0.000 1.072 14 I HN 0.254 nan 8.210 nan 0.000 0.417 15 E N 1.432 121.618 120.200 -0.022 0.000 2.153 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 15 E C 1.897 178.474 176.600 -0.038 0.000 0.988 15 E CA 0.953 57.336 56.400 -0.028 0.000 0.811 15 E CB 0.157 29.843 29.700 -0.024 0.000 0.746 15 E HN 0.389 nan 8.360 nan 0.000 0.466 16 R N 0.053 120.526 120.500 -0.044 0.000 2.334 16 R HA 0.073 4.413 4.340 -0.000 0.000 0.220 16 R C -0.190 176.059 176.300 -0.085 0.000 0.917 16 R CA 0.197 56.261 56.100 -0.060 0.000 1.073 16 R CB 0.208 30.472 30.300 -0.060 0.000 1.056 16 R HN 0.179 nan 8.270 nan 0.000 0.506 17 Q N 0.157 119.911 119.800 -0.076 0.000 2.459 17 Q HA -0.171 4.168 4.340 -0.000 0.000 0.322 17 Q C -0.175 175.748 176.000 -0.129 0.000 1.427 17 Q CA 0.377 56.130 55.803 -0.083 0.000 0.861 17 Q CB -1.533 27.166 28.738 -0.065 0.000 1.137 17 Q HN 0.405 nan 8.270 nan 0.000 0.394 18 L N -0.780 120.352 121.223 -0.151 0.000 3.014 18 L HA 0.247 4.587 4.340 -0.000 0.000 0.263 18 L C 1.535 178.317 176.870 -0.146 0.000 1.207 18 L CA -0.270 54.434 54.840 -0.227 0.000 1.017 18 L CB 0.141 41.988 42.059 -0.353 0.000 1.360 18 L HN 0.388 nan 8.230 nan 0.000 0.560 19 I N 0.518 121.032 120.570 -0.093 0.000 2.099 19 I HA -0.218 3.952 4.170 -0.000 0.000 0.239 19 I C 2.580 178.665 176.117 -0.053 0.000 1.066 19 I CA 1.929 63.193 61.300 -0.061 0.000 1.324 19 I CB -0.551 37.423 38.000 -0.043 0.000 1.037 19 I HN 0.375 nan 8.210 nan 0.000 0.401 20 G N 0.202 108.970 108.800 -0.052 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 1.504 176.383 174.900 -0.035 0.000 1.158 20 G CA 1.063 46.141 45.100 -0.037 0.000 0.771 20 G HN 0.363 nan 8.290 nan 0.000 0.545 21 E N 0.774 120.937 120.200 -0.061 0.000 2.038 21 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 21 E C 2.422 179.018 176.600 -0.007 0.000 1.000 21 E CA 1.081 57.455 56.400 -0.043 0.000 0.803 21 E CB -0.438 29.174 29.700 -0.146 0.000 0.750 21 E HN 0.499 nan 8.360 nan 0.000 0.448 22 I N 0.152 120.700 120.570 -0.036 0.000 2.226 22 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 22 I C 2.352 178.471 176.117 0.004 0.000 1.100 22 I CA 1.079 62.379 61.300 0.001 0.000 1.374 22 I CB -0.262 37.728 38.000 -0.016 0.000 1.057 22 I HN 0.185 nan 8.210 nan 0.000 0.413 23 I N -0.135 120.429 120.570 -0.010 0.000 2.252 23 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 23 I C 2.644 178.760 176.117 -0.002 0.000 1.102 23 I CA 1.051 62.346 61.300 -0.009 0.000 1.385 23 I CB -0.278 37.713 38.000 -0.015 0.000 1.064 23 I HN 0.130 nan 8.210 nan 0.000 0.414 24 S N 0.597 116.298 115.700 0.003 0.000 2.365 24 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 24 S C 2.051 176.661 174.600 0.017 0.000 1.039 24 S CA 1.368 59.574 58.200 0.010 0.000 1.033 24 S CB -0.286 62.924 63.200 0.016 0.000 0.887 24 S HN 0.374 nan 8.310 nan 0.000 0.447 25 R N 0.415 120.932 120.500 0.029 0.000 2.105 25 R HA -0.023 4.317 4.340 -0.000 0.000 0.239 25 R C 2.178 178.488 176.300 0.017 0.000 1.135 25 R CA 1.298 57.417 56.100 0.033 0.000 0.967 25 R CB -0.533 29.801 30.300 0.056 0.000 0.861 25 R HN 0.434 nan 8.270 nan 0.000 0.442 26 I N 0.714 121.290 120.570 0.009 0.000 2.286 26 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 26 I C 2.106 178.220 176.117 -0.005 0.000 1.104 26 I CA 1.337 62.636 61.300 -0.002 0.000 1.397 26 I CB -0.231 37.763 38.000 -0.011 0.000 1.072 26 I HN 0.189 nan 8.210 nan 0.000 0.417 27 E N 0.977 121.174 120.200 -0.004 0.000 2.051 27 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 27 E C 2.199 178.797 176.600 -0.003 0.000 0.991 27 E CA 1.232 57.628 56.400 -0.006 0.000 0.799 27 E CB -0.146 29.550 29.700 -0.005 0.000 0.748 27 E HN 0.521 nan 8.360 nan 0.000 0.449 28 R N 1.067 121.568 120.500 0.002 0.000 2.235 28 R HA -0.045 4.294 4.340 -0.000 0.000 0.213 28 R C 1.918 178.219 176.300 0.002 0.000 1.059 28 R CA 1.147 57.249 56.100 0.003 0.000 0.997 28 R CB -0.090 30.215 30.300 0.008 0.000 0.884 28 R HN -0.120 nan 8.270 nan 0.000 0.462 29 K N 0.620 121.021 120.400 0.001 0.000 2.366 29 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 29 K C 0.974 177.572 176.600 -0.004 0.000 1.044 29 K CA 1.210 57.496 56.287 -0.001 0.000 0.973 29 K CB 0.014 32.513 32.500 -0.002 0.000 0.767 29 K HN 0.466 nan 8.250 nan 0.000 0.475 30 G N -0.460 108.336 108.800 -0.006 0.000 2.179 30 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 30 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 30 G C -0.167 174.727 174.900 -0.011 0.000 0.990 30 G CA 0.157 45.252 45.100 -0.008 0.000 0.646 30 G HN 0.178 nan 8.290 nan 0.000 0.517 31 L N 1.403 122.618 121.223 -0.013 0.000 2.421 31 L HA 0.705 5.045 4.340 -0.000 0.000 0.263 31 L C 1.155 178.012 176.870 -0.022 0.000 1.122 31 L CA -0.033 54.795 54.840 -0.018 0.000 0.804 31 L CB 1.388 43.435 42.059 -0.021 0.000 1.150 31 L HN 0.356 nan 8.230 nan 0.000 0.457 32 T N -1.290 113.247 114.554 -0.028 0.000 2.885 32 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 32 T C -0.477 174.196 174.700 -0.044 0.000 1.019 32 T CA -0.721 61.360 62.100 -0.032 0.000 1.010 32 T CB 1.514 70.364 68.868 -0.030 0.000 1.022 32 T HN 0.173 nan 8.240 nan 0.000 0.466 33 I N 3.141 123.684 120.570 -0.045 0.000 2.291 33 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 33 I C 1.307 177.379 176.117 -0.075 0.000 1.064 33 I CA -0.399 60.865 61.300 -0.060 0.000 1.269 33 I CB 0.678 38.650 38.000 -0.046 0.000 1.418 33 I HN 0.985 nan 8.210 nan 0.000 0.485 34 A N 5.113 127.869 122.820 -0.106 0.000 2.030 34 A HA 0.675 4.995 4.320 -0.000 0.000 0.215 34 A C 1.023 178.505 177.584 -0.169 0.000 1.164 34 A CA 0.926 52.890 52.037 -0.122 0.000 0.697 34 A CB 0.075 18.997 19.000 -0.130 0.000 0.827 34 A HN 0.663 nan 8.150 nan 0.000 0.457 35 A N -0.999 121.680 122.820 -0.236 0.000 2.520 35 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 35 A C -1.556 175.930 177.584 -0.163 0.000 1.051 35 A CA -0.367 51.494 52.037 -0.294 0.000 0.690 35 A CB 1.246 19.782 19.000 -0.774 0.000 1.281 35 A HN 0.861 nan 8.150 nan 0.000 0.402 36 L N 0.995 122.215 121.223 -0.006 0.000 2.505 36 L HA 0.741 5.081 4.340 -0.000 0.000 0.266 36 L C -0.872 176.081 176.870 0.138 0.000 0.954 36 L CA 0.194 55.074 54.840 0.068 0.000 0.852 36 L CB 2.043 44.113 42.059 0.018 0.000 1.282 36 L HN 0.893 nan 8.230 nan 0.000 0.403 37 Q N 3.704 123.607 119.800 0.171 0.000 2.327 37 Q HA 0.465 4.805 4.340 -0.000 0.000 0.265 37 Q C -2.133 173.913 176.000 0.075 0.000 0.993 37 Q CA -0.749 55.134 55.803 0.133 0.000 0.885 37 Q CB 2.283 31.135 28.738 0.190 0.000 1.379 37 Q HN 0.727 nan 8.270 nan 0.000 0.408 38 L N 4.312 125.562 121.223 0.044 0.000 2.292 38 L HA 0.682 5.022 4.340 -0.000 0.000 0.284 38 L C -1.185 175.697 176.870 0.020 0.000 1.065 38 L CA 0.466 55.318 54.840 0.021 0.000 0.806 38 L CB 0.807 42.872 42.059 0.009 0.000 1.175 38 L HN 0.763 nan 8.230 nan 0.000 0.431 39 R N 1.000 121.510 120.500 0.018 0.000 2.712 39 R HA 0.670 5.010 4.340 -0.000 0.000 0.272 39 R C -1.063 175.246 176.300 0.015 0.000 1.032 39 R CA -0.410 55.699 56.100 0.015 0.000 0.874 39 R CB 0.274 30.585 30.300 0.018 0.000 1.256 39 R HN 0.526 nan 8.270 nan 0.000 0.468 40 T N -1.167 113.384 114.554 -0.004 0.000 2.874 40 T HA 0.648 4.998 4.350 -0.000 0.000 0.281 40 T C -0.024 174.664 174.700 -0.021 0.000 0.994 40 T CA -0.789 61.302 62.100 -0.015 0.000 1.015 40 T CB 1.374 70.226 68.868 -0.027 0.000 1.028 40 T HN 0.327 nan 8.240 nan 0.000 0.523 41 V N 2.326 122.222 119.914 -0.031 0.000 2.495 41 V HA 0.554 4.674 4.120 -0.000 0.000 0.298 41 V C 0.568 176.610 176.094 -0.087 0.000 1.031 41 V CA -0.948 61.309 62.300 -0.072 0.000 0.871 41 V CB 1.536 33.346 31.823 -0.022 0.000 0.988 41 V HN 1.226 nan 8.190 nan 0.000 0.432 42 S N 3.609 119.233 115.700 -0.127 0.000 2.632 42 S HA 0.601 5.071 4.470 -0.000 0.000 0.271 42 S C 1.286 175.833 174.600 -0.087 0.000 1.260 42 S CA 0.055 58.197 58.200 -0.097 0.000 1.010 42 S CB 1.741 64.878 63.200 -0.106 0.000 0.965 42 S HN 1.094 nan 8.310 nan 0.000 0.534 43 A N 0.685 123.475 122.820 -0.051 0.000 1.972 43 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 43 A C 2.097 179.663 177.584 -0.029 0.000 1.169 43 A CA 1.688 53.709 52.037 -0.026 0.000 0.635 43 A CB -1.083 17.915 19.000 -0.004 0.000 0.810 43 A HN 1.006 nan 8.150 nan 0.000 0.446 44 E N -0.566 119.603 120.200 -0.052 0.000 2.023 44 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 44 E C 1.949 178.490 176.600 -0.098 0.000 1.003 44 E CA 1.520 57.886 56.400 -0.057 0.000 0.809 44 E CB -0.242 29.415 29.700 -0.072 0.000 0.755 44 E HN 0.436 nan 8.360 nan 0.000 0.449 45 L N 1.036 122.148 121.223 -0.185 0.000 2.042 45 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 45 L C 2.287 179.006 176.870 -0.251 0.000 1.076 45 L CA 2.319 56.963 54.840 -0.328 0.000 0.749 45 L CB -0.867 40.870 42.059 -0.537 0.000 0.893 45 L HN 0.205 nan 8.230 nan 0.000 0.432 46 A N -1.465 121.268 122.820 -0.145 0.000 1.883 46 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 46 A C 2.392 180.032 177.584 0.094 0.000 1.186 46 A CA 2.176 54.210 52.037 -0.006 0.000 0.624 46 A CB -1.055 17.964 19.000 0.032 0.000 0.822 46 A HN 0.548 nan 8.150 nan 0.000 0.444 47 S N -0.319 115.431 115.700 0.083 0.000 2.368 47 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 47 S C 2.086 176.798 174.600 0.187 0.000 1.030 47 S CA 1.676 60.000 58.200 0.206 0.000 0.999 47 S CB -0.342 62.966 63.200 0.181 0.000 0.844 47 S HN 0.723 nan 8.310 nan 0.000 0.459 48 Q N -0.287 119.550 119.800 0.061 0.000 2.172 48 Q HA -0.078 4.261 4.340 -0.000 0.000 0.200 48 Q C 2.078 178.087 176.000 0.016 0.000 0.964 48 Q CA 0.967 56.783 55.803 0.021 0.000 0.855 48 Q CB -0.182 28.527 28.738 -0.048 0.000 0.918 48 Q HN 0.651 nan 8.270 nan 0.000 0.444 49 H N -0.704 118.297 119.070 -0.115 0.000 2.363 49 H HA -0.089 4.467 4.556 -0.000 0.000 0.301 49 H C 0.489 175.681 175.328 -0.228 0.000 1.074 49 H CA 1.100 57.038 56.048 -0.183 0.000 1.354 49 H CB 0.378 29.985 29.762 -0.258 0.000 1.397 49 H HN 0.251 nan 8.280 nan 0.000 0.516 50 Y N 0.348 120.673 120.300 0.042 0.000 2.532 50 Y HA 0.298 4.848 4.550 -0.001 0.000 0.283 50 Y C 2.060 178.027 175.900 0.111 0.000 1.181 50 Y CA 0.188 58.275 58.100 -0.021 0.000 1.256 50 Y CB -0.247 38.249 38.460 0.061 0.000 1.112 50 Y HN 0.262 nan 8.280 nan 0.000 0.521 51 A N 1.032 123.964 122.820 0.186 0.000 1.909 51 A HA -0.356 3.964 4.320 -0.000 0.000 0.221 51 A C 2.109 179.732 177.584 0.066 0.000 1.223 51 A CA 2.430 54.547 52.037 0.134 0.000 0.658 51 A CB -0.716 18.310 19.000 0.044 0.000 0.831 51 A HN 0.668 nan 8.150 nan 0.000 0.462 52 E N -0.756 119.440 120.200 -0.006 0.000 2.448 52 E HA -0.219 4.131 4.350 -0.000 0.000 0.203 52 E C 0.629 177.385 176.600 0.260 0.000 1.046 52 E CA 1.515 57.946 56.400 0.050 0.000 0.871 52 E CB -0.638 29.086 29.700 0.040 0.000 0.790 52 E HN 0.939 nan 8.360 nan 0.000 0.545 53 H N -0.728 118.458 119.070 0.194 0.000 2.662 53 H HA 0.180 4.736 4.556 -0.000 0.000 0.268 53 H C 1.070 176.347 175.328 -0.084 0.000 1.152 53 H CA -0.240 55.907 56.048 0.165 0.000 1.072 53 H CB 0.575 30.593 29.762 0.426 0.000 1.660 53 H HN 0.154 nan 8.280 nan 0.000 0.584 54 E N 1.452 121.419 120.200 -0.388 0.000 2.160 54 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 54 E C 2.301 178.444 176.600 -0.761 0.000 0.991 54 E CA 1.340 56.962 56.400 -1.296 0.000 0.810 54 E CB -0.014 29.208 29.700 -0.797 0.000 0.742 54 E HN 0.575 nan 8.360 nan 0.000 0.466 55 G N 0.745 109.321 108.800 -0.373 0.000 2.396 55 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.214 55 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.214 55 G C 0.289 175.037 174.900 -0.254 0.000 1.166 55 G CA -0.058 44.888 45.100 -0.257 0.000 0.793 55 G HN 0.127 nan 8.290 nan 0.000 0.533 56 K N 1.024 121.242 120.400 -0.304 0.000 2.591 56 K HA 0.007 4.326 4.320 -0.000 0.000 0.280 56 K C -1.586 174.729 176.600 -0.476 0.000 0.964 56 K CA -0.378 55.612 56.287 -0.494 0.000 1.014 56 K CB 0.653 32.582 32.500 -0.951 0.000 0.877 56 K HN 0.008 nan 8.250 nan 0.000 0.502 57 P HA -0.168 nan 4.420 nan 0.000 0.217 57 P C 0.765 177.999 177.300 -0.110 0.000 1.150 57 P CA 1.203 64.193 63.100 -0.183 0.000 0.832 57 P CB 0.039 31.690 31.700 -0.082 0.000 0.787 58 F N -2.925 117.051 119.950 0.042 0.000 2.558 58 F HA 0.102 4.629 4.527 -0.000 0.000 0.298 58 F C 1.955 177.781 175.800 0.044 0.000 1.119 58 F CA -0.266 57.741 58.000 0.012 0.000 1.451 58 F CB -1.881 37.092 39.000 -0.045 0.000 1.091 58 F HN -0.195 nan 8.300 nan 0.000 0.563 59 F N 2.360 122.211 119.950 -0.165 0.000 2.111 59 F HA -0.161 4.366 4.527 0.000 0.000 0.300 59 F C 2.410 178.232 175.800 0.037 0.000 1.088 59 F CA 1.771 59.762 58.000 -0.016 0.000 1.243 59 F CB -0.826 38.113 39.000 -0.103 0.000 0.996 59 F HN 0.113 nan 8.300 nan 0.000 0.483 60 G N -0.456 108.442 108.800 0.164 0.000 2.545 60 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.217 60 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.217 60 G C 1.731 176.634 174.900 0.006 0.000 1.218 60 G CA 1.694 46.843 45.100 0.082 0.000 0.787 60 G HN 0.536 nan 8.290 nan 0.000 0.571 61 S N 0.348 116.074 115.700 0.044 0.000 2.400 61 S HA -0.094 4.376 4.470 -0.000 0.000 0.232 61 S C 2.314 176.926 174.600 0.021 0.000 1.025 61 S CA 1.477 59.701 58.200 0.041 0.000 0.993 61 S CB -0.362 62.863 63.200 0.042 0.000 0.808 61 S HN 0.179 nan 8.310 nan 0.000 0.478 62 L N 1.417 122.617 121.223 -0.038 0.000 2.017 62 L HA 0.122 4.461 4.340 -0.000 0.000 0.208 62 L C 2.357 179.146 176.870 -0.135 0.000 1.073 62 L CA 1.585 56.337 54.840 -0.147 0.000 0.745 62 L CB -0.764 41.114 42.059 -0.301 0.000 0.894 62 L HN 0.380 nan 8.230 nan 0.000 0.432 63 L N -0.906 120.184 121.223 -0.221 0.000 2.141 63 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 63 L C 2.492 179.362 176.870 -0.001 0.000 1.094 63 L CA 1.379 56.147 54.840 -0.120 0.000 0.763 63 L CB -0.490 41.429 42.059 -0.232 0.000 0.908 63 L HN 0.439 nan 8.230 nan 0.000 0.437 64 E N 0.346 120.560 120.200 0.023 0.000 2.077 64 E HA -0.271 4.078 4.350 -0.000 0.000 0.193 64 E C 2.161 178.837 176.600 0.127 0.000 0.989 64 E CA 1.236 57.677 56.400 0.068 0.000 0.800 64 E CB -0.117 29.630 29.700 0.078 0.000 0.746 64 E HN 0.416 nan 8.360 nan 0.000 0.452 65 F N 0.531 120.498 119.950 0.027 0.000 2.084 65 F HA -0.146 4.380 4.527 -0.001 0.000 0.296 65 F C 2.077 177.930 175.800 0.089 0.000 1.111 65 F CA 1.023 59.066 58.000 0.072 0.000 1.224 65 F CB -0.115 38.931 39.000 0.075 0.000 0.991 65 F HN 0.067 nan 8.300 nan 0.000 0.471 66 I N 0.250 120.779 120.570 -0.069 0.000 3.010 66 I HA -0.198 3.972 4.170 -0.000 0.000 0.271 66 I C 1.436 177.492 176.117 -0.102 0.000 1.293 66 I CA 1.548 62.780 61.300 -0.113 0.000 1.452 66 I CB -0.544 37.577 38.000 0.202 0.000 1.082 66 I HN 0.184 nan 8.210 nan 0.000 0.484 67 T N -1.725 112.782 114.554 -0.079 0.000 3.010 67 T HA 0.057 4.407 4.350 -0.000 0.000 0.257 67 T C 1.800 176.462 174.700 -0.063 0.000 1.020 67 T CA 0.716 62.783 62.100 -0.055 0.000 0.938 67 T CB 0.047 68.902 68.868 -0.021 0.000 1.049 67 T HN 0.478 nan 8.240 nan 0.000 0.522 68 S N 0.690 116.335 115.700 -0.091 0.000 2.447 68 S HA 0.265 4.735 4.470 -0.000 0.000 0.233 68 S C 1.164 175.722 174.600 -0.070 0.000 1.006 68 S CA 0.490 58.659 58.200 -0.053 0.000 0.957 68 S CB 0.016 63.213 63.200 -0.004 0.000 0.773 68 S HN 0.538 nan 8.310 nan 0.000 0.507 69 G N 0.882 109.610 108.800 -0.120 0.000 2.721 69 G HA2 0.604 4.563 3.960 -0.000 0.000 0.296 69 G HA3 0.604 4.563 3.960 -0.000 0.000 0.296 69 G C -3.394 171.452 174.900 -0.089 0.000 1.383 69 G CA -1.351 43.694 45.100 -0.091 0.000 0.788 69 G HN 0.131 nan 8.290 nan 0.000 0.500 70 P HA 0.486 nan 4.420 nan 0.000 0.276 70 P C -0.242 177.026 177.300 -0.053 0.000 1.252 70 P CA -0.230 62.844 63.100 -0.044 0.000 0.802 70 P CB 1.745 33.427 31.700 -0.030 0.000 1.035 71 V N -1.555 118.339 119.914 -0.033 0.000 3.102 71 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 71 V C -0.825 175.246 176.094 -0.038 0.000 1.135 71 V CA -1.014 61.257 62.300 -0.048 0.000 1.022 71 V CB 1.940 33.725 31.823 -0.062 0.000 1.056 71 V HN 0.238 nan 8.190 nan 0.000 0.436 72 V N 2.089 121.968 119.914 -0.058 0.000 2.384 72 V HA 0.853 4.973 4.120 -0.000 0.000 0.287 72 V C 0.521 176.566 176.094 -0.081 0.000 1.020 72 V CA 0.240 62.517 62.300 -0.039 0.000 0.850 72 V CB 1.105 32.913 31.823 -0.026 0.000 0.987 72 V HN 1.420 nan 8.190 nan 0.000 0.436 73 A N 4.261 127.057 122.820 -0.039 0.000 2.324 73 A HA 1.015 5.335 4.320 -0.000 0.000 0.330 73 A C -0.151 177.553 177.584 0.200 0.000 1.165 73 A CA -0.142 51.864 52.037 -0.050 0.000 0.813 73 A CB 1.579 20.495 19.000 -0.141 0.000 1.197 73 A HN 1.473 nan 8.150 nan 0.000 0.484 74 A N 1.395 124.310 122.820 0.158 0.000 2.594 74 A HA 0.696 5.016 4.320 -0.000 0.000 0.295 74 A C -1.187 176.353 177.584 -0.073 0.000 1.071 74 A CA -0.389 51.676 52.037 0.048 0.000 0.685 74 A CB 0.870 19.861 19.000 -0.014 0.000 1.285 74 A HN 0.737 nan 8.150 nan 0.000 0.405 75 I N 1.957 122.362 120.570 -0.275 0.000 2.330 75 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 75 I C -0.680 175.344 176.117 -0.156 0.000 1.001 75 I CA -0.762 60.385 61.300 -0.254 0.000 1.193 75 I CB 1.607 39.354 38.000 -0.422 0.000 1.345 75 I HN 0.330 nan 8.210 nan 0.000 0.461 76 V N 6.493 126.348 119.914 -0.097 0.000 2.439 76 V HA 0.339 4.459 4.120 -0.000 0.000 0.282 76 V C 0.023 176.081 176.094 -0.061 0.000 1.039 76 V CA -0.429 61.828 62.300 -0.072 0.000 0.913 76 V CB 1.629 33.419 31.823 -0.055 0.000 0.983 76 V HN 0.718 nan 8.190 nan 0.000 0.460 77 E N 2.719 122.886 120.200 -0.055 0.000 2.288 77 E HA 0.756 5.106 4.350 -0.000 0.000 0.268 77 E C -0.239 176.341 176.600 -0.032 0.000 0.885 77 E CA -0.104 56.269 56.400 -0.044 0.000 0.767 77 E CB 2.309 31.979 29.700 -0.050 0.000 1.220 77 E HN 0.956 nan 8.360 nan 0.000 0.427 78 G N 1.152 109.937 108.800 -0.025 0.000 2.368 78 G HA2 0.005 3.965 3.960 -0.000 0.000 0.302 78 G HA3 0.005 3.965 3.960 -0.000 0.000 0.302 78 G C -1.000 173.891 174.900 -0.015 0.000 1.329 78 G CA -0.723 44.365 45.100 -0.019 0.000 0.935 78 G HN 0.434 nan 8.290 nan 0.000 0.590 79 T N 0.729 115.275 114.554 -0.012 0.000 2.867 79 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 79 T C 1.194 175.888 174.700 -0.009 0.000 0.989 79 T CA 1.053 63.148 62.100 -0.009 0.000 1.159 79 T CB 0.381 69.245 68.868 -0.007 0.000 0.928 79 T HN 0.971 nan 8.240 nan 0.000 0.538 80 R N 0.885 121.381 120.500 -0.008 0.000 3.758 80 R HA -0.284 4.056 4.340 -0.000 0.000 0.299 80 R C 1.630 177.923 176.300 -0.010 0.000 1.182 80 R CA 0.654 56.750 56.100 -0.007 0.000 0.809 80 R CB -1.817 28.480 30.300 -0.006 0.000 1.249 80 R HN 0.854 nan 8.270 nan 0.000 0.497 81 A N 0.328 123.140 122.820 -0.013 0.000 1.903 81 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 81 A C 1.909 179.480 177.584 -0.021 0.000 1.191 81 A CA 1.967 53.993 52.037 -0.019 0.000 0.638 81 A CB -0.365 18.622 19.000 -0.022 0.000 0.823 81 A HN 0.437 nan 8.150 nan 0.000 0.451 82 I N -0.514 120.046 120.570 -0.017 0.000 2.142 82 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 82 I C 2.972 179.077 176.117 -0.020 0.000 1.078 82 I CA 1.289 62.577 61.300 -0.020 0.000 1.343 82 I CB -0.409 37.586 38.000 -0.009 0.000 1.046 82 I HN 0.368 nan 8.210 nan 0.000 0.405 83 A N 0.529 123.341 122.820 -0.012 0.000 1.930 83 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 83 A C 2.520 180.097 177.584 -0.011 0.000 1.175 83 A CA 1.561 53.593 52.037 -0.009 0.000 0.627 83 A CB -0.732 18.265 19.000 -0.005 0.000 0.815 83 A HN 0.430 nan 8.150 nan 0.000 0.443 84 A N -0.490 122.322 122.820 -0.013 0.000 1.877 84 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 84 A C 2.204 179.779 177.584 -0.015 0.000 1.186 84 A CA 1.773 53.803 52.037 -0.012 0.000 0.620 84 A CB -0.946 18.047 19.000 -0.012 0.000 0.822 84 A HN 0.371 nan 8.150 nan 0.000 0.443 85 V N 0.330 120.230 119.914 -0.023 0.000 2.407 85 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 85 V C 2.693 178.770 176.094 -0.029 0.000 1.055 85 V CA 2.039 64.321 62.300 -0.030 0.000 1.049 85 V CB -0.791 31.002 31.823 -0.049 0.000 0.662 85 V HN 0.491 nan 8.190 nan 0.000 0.455 86 R N -0.353 120.130 120.500 -0.029 0.000 2.081 86 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 86 R C 2.336 178.632 176.300 -0.008 0.000 1.131 86 R CA 1.683 57.770 56.100 -0.022 0.000 0.960 86 R CB -0.487 29.802 30.300 -0.017 0.000 0.856 86 R HN 0.610 nan 8.270 nan 0.000 0.436 87 Q N 0.691 120.487 119.800 -0.006 0.000 2.061 87 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 87 Q C 2.013 178.014 176.000 0.001 0.000 0.984 87 Q CA 1.356 57.157 55.803 -0.003 0.000 0.846 87 Q CB 0.024 28.760 28.738 -0.004 0.000 0.902 87 Q HN 0.114 nan 8.270 nan 0.000 0.421 88 L N 0.484 121.708 121.223 0.001 0.000 2.046 88 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 88 L C 2.383 179.265 176.870 0.020 0.000 1.077 88 L CA 2.083 56.929 54.840 0.010 0.000 0.747 88 L CB -1.151 40.913 42.059 0.009 0.000 0.896 88 L HN 0.311 nan 8.230 nan 0.000 0.432 89 A N -1.466 121.364 122.820 0.016 0.000 1.897 89 A HA 0.384 4.704 4.320 -0.000 0.000 0.215 89 A C 1.319 178.922 177.584 0.032 0.000 1.181 89 A CA 1.088 53.143 52.037 0.029 0.000 0.620 89 A CB -0.857 18.153 19.000 0.017 0.000 0.821 89 A HN 0.576 nan 8.150 nan 0.000 0.443 90 G N -2.783 106.028 108.800 0.018 0.000 2.707 90 G HA2 0.379 4.339 3.960 -0.000 0.000 0.686 90 G HA3 0.379 4.339 3.960 -0.000 0.000 0.686 90 G C 0.364 175.275 174.900 0.019 0.000 1.315 90 G CA -0.359 44.749 45.100 0.015 0.000 0.832 90 G HN 1.419 nan 8.290 nan 0.000 0.573 91 G N -0.941 107.867 108.800 0.013 0.000 2.732 91 G HA2 0.489 4.449 3.960 -0.000 0.000 0.244 91 G HA3 0.489 4.449 3.960 -0.000 0.000 0.244 91 G C 1.403 176.315 174.900 0.019 0.000 1.226 91 G CA 1.030 46.139 45.100 0.014 0.000 0.860 91 G HN 1.455 nan 8.290 nan 0.000 0.583 92 T N -0.259 114.306 114.554 0.017 0.000 2.684 92 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 92 T C 1.073 175.770 174.700 -0.005 0.000 1.036 92 T CA 1.482 63.590 62.100 0.012 0.000 1.148 92 T CB -0.114 68.754 68.868 0.001 0.000 0.863 92 T HN 0.568 nan 8.240 nan 0.000 0.436 93 D N 2.283 122.676 120.400 -0.012 0.000 2.365 93 D HA 0.075 4.715 4.640 -0.000 0.000 0.237 93 D C -1.513 174.784 176.300 -0.005 0.000 1.190 93 D CA -2.182 51.807 54.000 -0.019 0.000 0.867 93 D CB 1.598 42.384 40.800 -0.024 0.000 1.050 93 D HN 0.109 nan 8.370 nan 0.000 0.491 94 P HA -0.129 nan 4.420 nan 0.000 0.223 94 P C 1.228 178.530 177.300 0.003 0.000 1.144 94 P CA 0.548 63.656 63.100 0.013 0.000 0.783 94 P CB 0.678 32.398 31.700 0.034 0.000 0.771 95 V N -0.601 119.311 119.914 -0.002 0.000 3.048 95 V HA 0.054 4.174 4.120 -0.000 0.000 0.241 95 V C 2.504 178.593 176.094 -0.009 0.000 1.129 95 V CA 1.113 63.409 62.300 -0.006 0.000 1.128 95 V CB -0.567 31.253 31.823 -0.004 0.000 0.849 95 V HN 0.044 nan 8.190 nan 0.000 0.475 96 Q N -0.492 119.302 119.800 -0.010 0.000 2.391 96 Q HA 0.302 4.641 4.340 -0.000 0.000 0.211 96 Q C 1.902 177.896 176.000 -0.009 0.000 0.908 96 Q CA 0.956 56.753 55.803 -0.010 0.000 0.920 96 Q CB 0.537 29.268 28.738 -0.012 0.000 1.056 96 Q HN 0.602 nan 8.270 nan 0.000 0.523 97 A N 0.478 123.293 122.820 -0.008 0.000 2.074 97 A HA 0.486 4.805 4.320 -0.000 0.000 0.200 97 A C 0.862 178.444 177.584 -0.003 0.000 1.335 97 A CA 0.194 52.228 52.037 -0.005 0.000 0.922 97 A CB 0.307 19.305 19.000 -0.004 0.000 0.972 97 A HN 0.201 nan 8.150 nan 0.000 0.475 98 A N 0.712 123.530 122.820 -0.003 0.000 2.366 98 A HA 0.653 4.973 4.320 -0.000 0.000 0.272 98 A C 0.546 178.123 177.584 -0.012 0.000 1.135 98 A CA 0.241 52.276 52.037 -0.003 0.000 0.804 98 A CB -0.120 18.882 19.000 0.004 0.000 1.064 98 A HN 1.188 nan 8.150 nan 0.000 0.499 99 A N 4.287 127.098 122.820 -0.015 0.000 2.322 99 A HA 0.656 4.975 4.320 -0.000 0.000 0.269 99 A C -2.458 175.105 177.584 -0.036 0.000 1.094 99 A CA -1.490 50.534 52.037 -0.022 0.000 0.807 99 A CB -0.299 18.691 19.000 -0.018 0.000 1.047 99 A HN 0.619 nan 8.150 nan 0.000 0.487 100 P HA 0.341 nan 4.420 nan 0.000 0.269 100 P C 0.979 178.239 177.300 -0.066 0.000 1.209 100 P CA 1.611 64.672 63.100 -0.066 0.000 0.776 100 P CB 0.825 32.489 31.700 -0.059 0.000 0.876 101 G N 0.677 109.420 108.800 -0.094 0.000 2.232 101 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 101 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 101 G C 0.362 175.227 174.900 -0.058 0.000 0.996 101 G CA 0.280 45.335 45.100 -0.074 0.000 0.626 101 G HN 0.809 nan 8.290 nan 0.000 0.509 102 T N -1.005 113.517 114.554 -0.054 0.000 2.912 102 T HA 0.735 5.085 4.350 -0.000 0.000 0.280 102 T C 1.740 176.433 174.700 -0.012 0.000 0.989 102 T CA -0.176 61.914 62.100 -0.017 0.000 0.995 102 T CB 1.614 70.480 68.868 -0.005 0.000 1.077 102 T HN 0.173 nan 8.240 nan 0.000 0.531 103 I N 0.295 120.905 120.570 0.065 0.000 2.179 103 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 103 I C 3.071 179.296 176.117 0.180 0.000 1.088 103 I CA 1.358 62.769 61.300 0.186 0.000 1.357 103 I CB -0.362 37.749 38.000 0.185 0.000 1.051 103 I HN 0.646 nan 8.210 nan 0.000 0.409 104 R N 0.600 121.163 120.500 0.105 0.000 2.092 104 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 104 R C 2.443 178.763 176.300 0.032 0.000 1.119 104 R CA 1.290 57.445 56.100 0.091 0.000 0.970 104 R CB -0.646 29.695 30.300 0.067 0.000 0.864 104 R HN 0.443 nan 8.270 nan 0.000 0.440 105 G N 0.991 109.781 108.800 -0.016 0.000 2.422 105 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 105 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 105 G C 0.826 175.647 174.900 -0.132 0.000 1.146 105 G CA 0.920 45.986 45.100 -0.057 0.000 0.769 105 G HN 0.207 nan 8.290 nan 0.000 0.547 106 D N -0.260 119.979 120.400 -0.269 0.000 2.213 106 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 106 D C 1.549 177.482 176.300 -0.611 0.000 0.961 106 D CA 0.569 54.237 54.000 -0.554 0.000 0.853 106 D CB -0.017 40.195 40.800 -0.980 0.000 0.967 106 D HN 0.417 nan 8.370 nan 0.000 0.496 107 F N 0.205 120.165 119.950 0.017 0.000 2.752 107 F HA 0.420 4.947 4.527 -0.000 0.000 0.310 107 F C 0.880 176.697 175.800 0.029 0.000 1.097 107 F CA -0.543 57.470 58.000 0.021 0.000 1.238 107 F CB 0.184 39.198 39.000 0.023 0.000 1.061 107 F HN -0.218 nan 8.300 nan 0.000 0.591 108 A N 0.111 123.038 122.820 0.178 0.000 2.311 108 A HA 0.680 5.000 4.320 -0.000 0.000 0.334 108 A C 0.243 177.877 177.584 0.084 0.000 1.139 108 A CA -0.124 51.995 52.037 0.137 0.000 0.830 108 A CB 1.306 20.387 19.000 0.134 0.000 1.234 108 A HN 0.116 nan 8.150 nan 0.000 0.483 109 L N -0.357 120.918 121.223 0.087 0.000 2.663 109 L HA 0.329 4.669 4.340 -0.000 0.000 0.218 109 L C 0.602 177.500 176.870 0.046 0.000 1.043 109 L CA 1.330 56.206 54.840 0.060 0.000 0.876 109 L CB -0.430 41.667 42.059 0.064 0.000 1.263 109 L HN 0.834 nan 8.230 nan 0.000 0.486 110 E N -1.587 118.652 120.200 0.065 0.000 2.244 110 E HA 0.321 4.671 4.350 -0.000 0.000 0.266 110 E C 0.410 176.979 176.600 -0.051 0.000 0.914 110 E CA -0.174 56.228 56.400 0.003 0.000 0.794 110 E CB 1.544 31.248 29.700 0.008 0.000 1.210 110 E HN -0.150 nan 8.360 nan 0.000 0.414 111 T N 1.537 116.023 114.554 -0.112 0.000 2.788 111 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 111 T C 1.480 176.032 174.700 -0.248 0.000 1.044 111 T CA 1.362 63.378 62.100 -0.140 0.000 1.139 111 T CB -0.070 68.707 68.868 -0.151 0.000 0.867 111 T HN 0.369 nan 8.240 nan 0.000 0.454 112 Q N 0.659 120.199 119.800 -0.434 0.000 2.096 112 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 112 Q C 0.341 175.811 176.000 -0.884 0.000 0.982 112 Q CA 1.143 56.473 55.803 -0.788 0.000 0.850 112 Q CB -0.390 27.618 28.738 -1.217 0.000 0.901 112 Q HN 0.527 nan 8.270 nan 0.000 0.422 113 F N 1.390 121.218 119.950 -0.203 0.000 2.434 113 F HA 0.278 4.806 4.527 0.001 0.000 0.316 113 F C 0.107 175.898 175.800 -0.015 0.000 1.222 113 F CA -1.312 56.603 58.000 -0.140 0.000 1.207 113 F CB -0.233 38.697 39.000 -0.117 0.000 1.466 113 F HN 0.090 nan 8.300 nan 0.000 0.545 114 N N 1.447 120.220 118.700 0.121 0.000 2.320 114 N HA 0.136 4.876 4.740 -0.000 0.000 0.237 114 N C 0.890 176.495 175.510 0.159 0.000 1.129 114 N CA -0.086 53.039 53.050 0.124 0.000 0.854 114 N CB -0.245 38.284 38.487 0.070 0.000 1.083 114 N HN 0.607 nan 8.380 nan 0.000 0.504 115 L N -3.122 118.222 121.223 0.201 0.000 4.373 115 L HA -0.324 4.015 4.340 -0.000 0.000 0.371 115 L C 0.370 177.330 176.870 0.149 0.000 1.222 115 L CA 1.854 56.798 54.840 0.174 0.000 2.643 115 L CB -1.402 40.737 42.059 0.134 0.000 1.094 115 L HN 0.293 nan 8.230 nan 0.000 0.692 116 V N -1.872 118.127 119.914 0.142 0.000 3.160 116 V HA 0.768 4.887 4.120 -0.000 0.000 0.310 116 V C -1.275 174.920 176.094 0.168 0.000 1.181 116 V CA -0.341 62.031 62.300 0.119 0.000 1.047 116 V CB 2.217 34.083 31.823 0.071 0.000 1.068 116 V HN 0.347 nan 8.190 nan 0.000 0.441 117 H N 1.059 120.151 119.070 0.037 0.000 2.894 117 H HA 0.799 5.354 4.556 -0.000 0.000 0.367 117 H C -0.502 174.836 175.328 0.016 0.000 1.144 117 H CA 0.258 56.336 56.048 0.051 0.000 1.180 117 H CB 2.081 31.887 29.762 0.073 0.000 1.758 117 H HN 0.970 nan 8.280 nan 0.000 0.541 118 G N 1.886 110.188 108.800 -0.830 0.000 2.620 118 G HA2 0.432 4.391 3.960 -0.000 0.000 0.301 118 G HA3 0.432 4.391 3.960 -0.000 0.000 0.301 118 G C -1.075 173.408 174.900 -0.694 0.000 1.347 118 G CA -0.873 43.869 45.100 -0.596 0.000 0.971 118 G HN 0.663 nan 8.290 nan 0.000 0.488 119 S N 0.315 115.812 115.700 -0.340 0.000 2.549 119 S HA 0.101 4.571 4.470 -0.000 0.000 0.286 119 S C 1.052 175.625 174.600 -0.046 0.000 1.314 119 S CA 0.305 58.453 58.200 -0.086 0.000 1.062 119 S CB 1.188 64.396 63.200 0.013 0.000 0.865 119 S HN 0.801 nan 8.310 nan 0.000 0.498 120 D N 0.462 120.880 120.400 0.029 0.000 2.355 120 D HA 0.055 4.695 4.640 -0.000 0.000 0.218 120 D C 0.527 176.845 176.300 0.030 0.000 1.004 120 D CA 0.165 54.185 54.000 0.034 0.000 0.880 120 D CB 0.036 40.879 40.800 0.071 0.000 0.911 120 D HN 0.423 nan 8.370 nan 0.000 0.528 121 S N -2.741 112.979 115.700 0.032 0.000 2.615 121 S HA 0.617 5.086 4.470 -0.000 0.000 0.268 121 S C 0.822 175.439 174.600 0.029 0.000 1.146 121 S CA -0.580 57.637 58.200 0.028 0.000 0.818 121 S CB 1.050 64.270 63.200 0.034 0.000 1.111 121 S HN 0.070 nan 8.310 nan 0.000 0.465 122 A N 0.906 123.741 122.820 0.024 0.000 1.883 122 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 122 A C 1.958 179.562 177.584 0.033 0.000 1.186 122 A CA 2.079 54.131 52.037 0.025 0.000 0.624 122 A CB -1.271 17.741 19.000 0.019 0.000 0.822 122 A HN 0.969 nan 8.150 nan 0.000 0.444 123 E N -0.549 119.671 120.200 0.033 0.000 2.077 123 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 123 E C 2.222 178.850 176.600 0.046 0.000 0.989 123 E CA 1.359 57.780 56.400 0.036 0.000 0.800 123 E CB -0.186 29.533 29.700 0.033 0.000 0.746 123 E HN 0.549 nan 8.360 nan 0.000 0.452 124 S N -0.509 115.222 115.700 0.050 0.000 2.383 124 S HA -0.103 4.366 4.470 -0.000 0.000 0.227 124 S C 1.949 176.599 174.600 0.084 0.000 1.026 124 S CA 1.121 59.360 58.200 0.064 0.000 0.981 124 S CB -0.226 63.016 63.200 0.069 0.000 0.818 124 S HN 0.436 nan 8.310 nan 0.000 0.472 125 A N 0.906 123.769 122.820 0.071 0.000 1.877 125 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 125 A C 2.136 179.776 177.584 0.093 0.000 1.186 125 A CA 1.603 53.687 52.037 0.078 0.000 0.620 125 A CB -0.839 18.189 19.000 0.046 0.000 0.822 125 A HN 0.664 nan 8.150 nan 0.000 0.443 126 Q N -1.067 118.777 119.800 0.073 0.000 2.061 126 Q HA -0.229 4.110 4.340 -0.000 0.000 0.204 126 Q C 2.441 178.498 176.000 0.094 0.000 0.984 126 Q CA 1.830 57.678 55.803 0.074 0.000 0.846 126 Q CB -0.208 28.562 28.738 0.054 0.000 0.902 126 Q HN 0.677 nan 8.270 nan 0.000 0.421 127 R N 0.785 121.339 120.500 0.090 0.000 2.073 127 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 127 R C 1.885 178.275 176.300 0.150 0.000 1.134 127 R CA 1.665 57.821 56.100 0.094 0.000 0.952 127 R CB 0.040 30.381 30.300 0.069 0.000 0.850 127 R HN 0.275 nan 8.270 nan 0.000 0.433 128 E N 0.090 120.410 120.200 0.199 0.000 2.072 128 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 128 E C 2.047 178.896 176.600 0.415 0.000 0.985 128 E CA 1.389 57.999 56.400 0.350 0.000 0.801 128 E CB -0.041 29.868 29.700 0.348 0.000 0.750 128 E HN 0.393 nan 8.360 nan 0.000 0.452 129 I N 0.908 121.654 120.570 0.294 0.000 2.179 129 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 129 I C 2.522 178.829 176.117 0.317 0.000 1.088 129 I CA 0.891 62.390 61.300 0.330 0.000 1.357 129 I CB -0.310 37.810 38.000 0.200 0.000 1.051 129 I HN 0.100 nan 8.210 nan 0.000 0.409 130 A N 0.594 123.538 122.820 0.206 0.000 1.940 130 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 130 A C 2.235 179.890 177.584 0.119 0.000 1.176 130 A CA 1.530 53.654 52.037 0.146 0.000 0.631 130 A CB -0.740 18.317 19.000 0.095 0.000 0.814 130 A HN 0.350 nan 8.150 nan 0.000 0.446 131 L N -2.027 119.269 121.223 0.123 0.000 2.027 131 L HA -0.068 4.271 4.340 -0.000 0.000 0.206 131 L C 2.125 178.925 176.870 -0.117 0.000 1.074 131 L CA 1.800 56.636 54.840 -0.007 0.000 0.745 131 L CB -0.619 41.440 42.059 -0.000 0.000 0.898 131 L HN 0.611 nan 8.230 nan 0.000 0.433 132 W N -2.069 119.197 121.300 -0.057 0.000 2.640 132 W HA 0.077 4.736 4.660 -0.001 0.000 0.268 132 W C 0.659 176.855 176.519 -0.538 0.000 1.263 132 W CA 0.086 57.257 57.345 -0.289 0.000 1.344 132 W CB -0.014 29.260 29.460 -0.311 0.000 1.093 132 W HN -0.086 nan 8.180 nan 0.000 0.603 133 F N 1.631 121.706 119.950 0.208 0.000 2.542 133 F HA 0.325 4.852 4.527 -0.000 0.000 0.323 133 F C -2.036 173.808 175.800 0.073 0.000 1.411 133 F CA -2.721 55.351 58.000 0.120 0.000 1.124 133 F CB -0.152 38.912 39.000 0.108 0.000 1.331 133 F HN -0.407 nan 8.300 nan 0.000 0.560 134 P HA 0.056 nan 4.420 nan 0.000 0.258 134 P C 0.578 177.935 177.300 0.096 0.000 1.172 134 P CA 0.921 64.071 63.100 0.084 0.000 0.762 134 P CB 0.751 32.465 31.700 0.023 0.000 0.764 135 G N 1.756 110.607 108.800 0.084 0.000 2.531 135 G HA2 0.222 4.182 3.960 -0.000 0.000 0.283 135 G HA3 0.222 4.182 3.960 -0.000 0.000 0.283 135 G C -0.103 174.846 174.900 0.082 0.000 1.068 135 G CA -0.027 45.115 45.100 0.069 0.000 1.273 135 G HN 0.897 nan 8.290 nan 0.000 0.532 136 A N 0.000 122.869 122.820 0.081 0.000 2.254 136 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 136 A CA 0.000 52.075 52.037 0.063 0.000 0.836 136 A CB 0.000 19.051 19.000 0.085 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486