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_A 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 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 E N 2.150 122.345 120.200 -0.007 0.000 2.302 3 E HA 0.834 5.184 4.350 -0.000 0.000 0.255 3 E C -0.269 176.324 176.600 -0.011 0.000 1.099 3 E CA -1.215 55.182 56.400 -0.005 0.000 0.929 3 E CB 1.726 31.425 29.700 -0.002 0.000 1.203 3 E HN 0.253 nan 8.360 nan 0.000 0.459 4 R N -0.674 119.821 120.500 -0.008 0.000 2.771 4 R HA 0.541 4.881 4.340 -0.000 0.000 0.274 4 R C -1.175 175.121 176.300 -0.006 0.000 0.987 4 R CA -0.497 55.593 56.100 -0.015 0.000 0.908 4 R CB 2.527 32.816 30.300 -0.018 0.000 1.213 4 R HN 0.573 nan 8.270 nan 0.000 0.468 5 T N 1.133 115.677 114.554 -0.015 0.000 2.864 5 T HA 0.521 4.871 4.350 -0.000 0.000 0.299 5 T C -1.854 172.840 174.700 -0.011 0.000 1.166 5 T CA -0.641 61.453 62.100 -0.009 0.000 1.007 5 T CB 1.293 70.144 68.868 -0.029 0.000 1.219 5 T HN 0.317 nan 8.240 nan 0.000 0.506 6 L N 3.569 124.795 121.223 0.006 0.000 2.309 6 L HA 0.848 5.188 4.340 -0.000 0.000 0.282 6 L C -1.207 175.627 176.870 -0.060 0.000 1.036 6 L CA -0.277 54.570 54.840 0.012 0.000 0.806 6 L CB 1.417 43.526 42.059 0.083 0.000 1.220 6 L HN 0.470 nan 8.230 nan 0.000 0.429 7 V N 6.209 126.082 119.914 -0.068 0.000 2.588 7 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 7 V C -0.380 175.646 176.094 -0.112 0.000 1.042 7 V CA -0.567 61.681 62.300 -0.087 0.000 0.877 7 V CB 1.788 33.573 31.823 -0.065 0.000 0.996 7 V HN 0.609 nan 8.190 nan 0.000 0.425 8 L N 5.403 126.574 121.223 -0.086 0.000 2.362 8 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 8 L C -0.815 176.024 176.870 -0.052 0.000 0.998 8 L CA -0.539 54.206 54.840 -0.159 0.000 0.820 8 L CB 2.265 44.183 42.059 -0.235 0.000 1.270 8 L HN 0.505 nan 8.230 nan 0.000 0.415 9 I N 3.707 124.237 120.570 -0.067 0.000 2.330 9 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 9 I C 0.131 176.237 176.117 -0.018 0.000 1.025 9 I CA -0.588 60.701 61.300 -0.019 0.000 1.197 9 I CB 1.094 39.077 38.000 -0.027 0.000 1.358 9 I HN 0.542 nan 8.210 nan 0.000 0.467 10 K N 6.836 127.261 120.400 0.041 0.000 2.187 10 K HA 0.135 4.455 4.320 -0.000 0.000 0.247 10 K C -1.590 175.009 176.600 -0.001 0.000 1.019 10 K CA -1.149 55.165 56.287 0.045 0.000 0.893 10 K CB 0.152 32.788 32.500 0.227 0.000 1.025 10 K HN 0.210 nan 8.250 nan 0.000 0.500 11 P HA -0.260 nan 4.420 nan 0.000 0.217 11 P C 0.591 177.897 177.300 0.011 0.000 1.151 11 P CA 1.583 64.585 63.100 -0.162 0.000 0.849 11 P CB 0.031 31.457 31.700 -0.457 0.000 0.787 12 D N -1.167 119.368 120.400 0.225 0.000 2.178 12 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 12 D C 2.158 178.512 176.300 0.091 0.000 0.974 12 D CA 1.639 55.765 54.000 0.210 0.000 0.841 12 D CB -1.473 39.547 40.800 0.366 0.000 0.953 12 D HN 0.168 nan 8.370 nan 0.000 0.478 13 G N 0.928 109.782 108.800 0.089 0.000 2.408 13 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 13 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 13 G C 1.910 176.794 174.900 -0.026 0.000 1.150 13 G CA 0.450 45.561 45.100 0.019 0.000 0.776 13 G HN 0.311 nan 8.290 nan 0.000 0.542 14 I N 0.190 120.748 120.570 -0.020 0.000 2.286 14 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 14 I C 2.595 178.689 176.117 -0.038 0.000 1.104 14 I CA 1.109 62.388 61.300 -0.036 0.000 1.397 14 I CB -0.197 37.780 38.000 -0.038 0.000 1.072 14 I HN 0.256 nan 8.210 nan 0.000 0.417 15 E N 1.412 121.593 120.200 -0.030 0.000 2.204 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 15 E C 1.910 178.484 176.600 -0.042 0.000 0.990 15 E CA 0.943 57.323 56.400 -0.034 0.000 0.821 15 E CB 0.157 29.838 29.700 -0.031 0.000 0.750 15 E HN 0.389 nan 8.360 nan 0.000 0.477 16 R N 0.026 120.498 120.500 -0.047 0.000 2.334 16 R HA 0.074 4.414 4.340 -0.000 0.000 0.220 16 R C -0.179 176.070 176.300 -0.085 0.000 0.917 16 R CA 0.199 56.263 56.100 -0.061 0.000 1.073 16 R CB 0.222 30.486 30.300 -0.060 0.000 1.056 16 R HN 0.176 nan 8.270 nan 0.000 0.506 17 Q N 0.130 119.884 119.800 -0.077 0.000 2.460 17 Q HA -0.171 4.169 4.340 -0.000 0.000 0.311 17 Q C -0.165 175.759 176.000 -0.128 0.000 1.396 17 Q CA 0.366 56.119 55.803 -0.083 0.000 0.838 17 Q CB -1.530 27.169 28.738 -0.065 0.000 1.140 17 Q HN 0.400 nan 8.270 nan 0.000 0.415 18 L N -0.781 120.351 121.223 -0.152 0.000 3.014 18 L HA 0.244 4.584 4.340 -0.000 0.000 0.263 18 L C 1.551 178.331 176.870 -0.149 0.000 1.207 18 L CA -0.263 54.441 54.840 -0.227 0.000 1.017 18 L CB 0.139 41.986 42.059 -0.354 0.000 1.360 18 L HN 0.390 nan 8.230 nan 0.000 0.560 19 I N 0.510 121.024 120.570 -0.095 0.000 2.099 19 I HA -0.222 3.948 4.170 -0.000 0.000 0.239 19 I C 2.577 178.661 176.117 -0.055 0.000 1.066 19 I CA 1.932 63.195 61.300 -0.063 0.000 1.324 19 I CB -0.571 37.402 38.000 -0.045 0.000 1.037 19 I HN 0.370 nan 8.210 nan 0.000 0.401 20 G N 0.200 108.968 108.800 -0.053 0.000 2.418 20 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 20 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 20 G C 1.507 176.385 174.900 -0.036 0.000 1.158 20 G CA 1.045 46.122 45.100 -0.037 0.000 0.771 20 G HN 0.365 nan 8.290 nan 0.000 0.545 21 E N 0.778 120.940 120.200 -0.062 0.000 2.038 21 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 21 E C 2.417 179.010 176.600 -0.011 0.000 1.000 21 E CA 1.058 57.430 56.400 -0.046 0.000 0.803 21 E CB -0.432 29.180 29.700 -0.147 0.000 0.750 21 E HN 0.498 nan 8.360 nan 0.000 0.448 22 I N 0.142 120.688 120.570 -0.040 0.000 2.226 22 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 22 I C 2.340 178.459 176.117 0.002 0.000 1.100 22 I CA 1.059 62.357 61.300 -0.003 0.000 1.374 22 I CB -0.255 37.733 38.000 -0.020 0.000 1.057 22 I HN 0.184 nan 8.210 nan 0.000 0.413 23 I N -0.145 120.419 120.570 -0.011 0.000 2.252 23 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 23 I C 2.636 178.752 176.117 -0.001 0.000 1.102 23 I CA 1.042 62.336 61.300 -0.009 0.000 1.385 23 I CB -0.265 37.727 38.000 -0.014 0.000 1.064 23 I HN 0.123 nan 8.210 nan 0.000 0.414 24 S N 0.576 116.278 115.700 0.003 0.000 2.370 24 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 24 S C 2.049 176.659 174.600 0.017 0.000 1.033 24 S CA 1.338 59.544 58.200 0.010 0.000 1.011 24 S CB -0.273 62.937 63.200 0.016 0.000 0.852 24 S HN 0.375 nan 8.310 nan 0.000 0.457 25 R N 0.408 120.925 120.500 0.029 0.000 2.096 25 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 25 R C 2.163 178.474 176.300 0.018 0.000 1.127 25 R CA 1.229 57.349 56.100 0.033 0.000 0.968 25 R CB -0.504 29.830 30.300 0.056 0.000 0.861 25 R HN 0.431 nan 8.270 nan 0.000 0.440 26 I N 0.753 121.329 120.570 0.010 0.000 2.286 26 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 26 I C 2.086 178.201 176.117 -0.003 0.000 1.104 26 I CA 1.339 62.639 61.300 -0.000 0.000 1.397 26 I CB -0.223 37.772 38.000 -0.009 0.000 1.072 26 I HN 0.185 nan 8.210 nan 0.000 0.417 27 E N 0.973 121.171 120.200 -0.003 0.000 2.077 27 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 27 E C 2.190 178.789 176.600 -0.001 0.000 0.989 27 E CA 1.208 57.606 56.400 -0.004 0.000 0.800 27 E CB -0.139 29.559 29.700 -0.004 0.000 0.746 27 E HN 0.524 nan 8.360 nan 0.000 0.452 28 R N 1.021 121.523 120.500 0.003 0.000 2.235 28 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 28 R C 1.906 178.207 176.300 0.003 0.000 1.059 28 R CA 1.091 57.193 56.100 0.004 0.000 0.997 28 R CB -0.071 30.234 30.300 0.009 0.000 0.884 28 R HN -0.122 nan 8.270 nan 0.000 0.462 29 K N 0.631 121.032 120.400 0.002 0.000 2.432 29 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 29 K C 0.960 177.558 176.600 -0.003 0.000 1.038 29 K CA 1.165 57.452 56.287 0.000 0.000 0.986 29 K CB 0.042 32.542 32.500 -0.000 0.000 0.782 29 K HN 0.456 nan 8.250 nan 0.000 0.485 30 G N -0.384 108.414 108.800 -0.004 0.000 2.179 30 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.220 30 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.220 30 G C -0.175 174.720 174.900 -0.010 0.000 0.990 30 G CA 0.166 45.262 45.100 -0.006 0.000 0.646 30 G HN 0.179 nan 8.290 nan 0.000 0.517 31 L N 1.371 122.588 121.223 -0.011 0.000 2.421 31 L HA 0.713 5.053 4.340 -0.000 0.000 0.263 31 L C 1.136 177.995 176.870 -0.019 0.000 1.122 31 L CA -0.058 54.772 54.840 -0.016 0.000 0.804 31 L CB 1.422 43.470 42.059 -0.018 0.000 1.150 31 L HN 0.353 nan 8.230 nan 0.000 0.457 32 T N -1.302 113.237 114.554 -0.025 0.000 2.885 32 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 32 T C -0.473 174.203 174.700 -0.040 0.000 1.019 32 T CA -0.725 61.358 62.100 -0.029 0.000 1.010 32 T CB 1.494 70.345 68.868 -0.028 0.000 1.022 32 T HN 0.168 nan 8.240 nan 0.000 0.466 33 I N 3.179 123.724 120.570 -0.041 0.000 2.308 33 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 33 I C 1.316 177.391 176.117 -0.071 0.000 1.078 33 I CA -0.389 60.878 61.300 -0.055 0.000 1.292 33 I CB 0.635 38.610 38.000 -0.042 0.000 1.423 33 I HN 0.984 nan 8.210 nan 0.000 0.493 34 A N 5.120 127.879 122.820 -0.102 0.000 2.030 34 A HA 0.680 5.000 4.320 -0.000 0.000 0.215 34 A C 1.018 178.502 177.584 -0.167 0.000 1.164 34 A CA 0.920 52.886 52.037 -0.120 0.000 0.697 34 A CB 0.077 19.000 19.000 -0.128 0.000 0.827 34 A HN 0.667 nan 8.150 nan 0.000 0.457 35 A N -1.020 121.662 122.820 -0.230 0.000 2.520 35 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 35 A C -1.579 175.914 177.584 -0.151 0.000 1.051 35 A CA -0.366 51.496 52.037 -0.291 0.000 0.690 35 A CB 1.250 19.772 19.000 -0.795 0.000 1.281 35 A HN 0.866 nan 8.150 nan 0.000 0.402 36 L N 0.976 122.200 121.223 0.001 0.000 2.505 36 L HA 0.733 5.073 4.340 -0.000 0.000 0.266 36 L C -0.882 176.073 176.870 0.141 0.000 0.954 36 L CA 0.205 55.090 54.840 0.074 0.000 0.852 36 L CB 2.033 44.105 42.059 0.022 0.000 1.282 36 L HN 0.899 nan 8.230 nan 0.000 0.403 37 Q N 3.690 123.593 119.800 0.172 0.000 2.327 37 Q HA 0.473 4.813 4.340 -0.000 0.000 0.265 37 Q C -2.127 173.918 176.000 0.074 0.000 0.993 37 Q CA -0.756 55.127 55.803 0.133 0.000 0.885 37 Q CB 2.311 31.164 28.738 0.192 0.000 1.379 37 Q HN 0.725 nan 8.270 nan 0.000 0.408 38 L N 4.271 125.520 121.223 0.043 0.000 2.292 38 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 38 L C -1.179 175.703 176.870 0.020 0.000 1.065 38 L CA 0.460 55.312 54.840 0.020 0.000 0.806 38 L CB 0.814 42.878 42.059 0.008 0.000 1.175 38 L HN 0.766 nan 8.230 nan 0.000 0.431 39 R N 0.980 121.492 120.500 0.019 0.000 2.712 39 R HA 0.669 5.009 4.340 -0.000 0.000 0.272 39 R C -1.065 175.245 176.300 0.016 0.000 1.032 39 R CA -0.411 55.700 56.100 0.017 0.000 0.874 39 R CB 0.283 30.596 30.300 0.023 0.000 1.256 39 R HN 0.528 nan 8.270 nan 0.000 0.468 40 T N -1.170 113.382 114.554 -0.003 0.000 2.874 40 T HA 0.649 4.999 4.350 -0.000 0.000 0.281 40 T C -0.037 174.651 174.700 -0.020 0.000 0.994 40 T CA -0.784 61.307 62.100 -0.015 0.000 1.015 40 T CB 1.366 70.217 68.868 -0.028 0.000 1.028 40 T HN 0.336 nan 8.240 nan 0.000 0.523 41 V N 2.332 122.227 119.914 -0.031 0.000 2.448 41 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 41 V C 0.558 176.599 176.094 -0.088 0.000 1.025 41 V CA -0.986 61.269 62.300 -0.075 0.000 0.859 41 V CB 1.424 33.230 31.823 -0.028 0.000 0.988 41 V HN 1.221 nan 8.190 nan 0.000 0.431 42 S N 3.740 119.366 115.700 -0.123 0.000 2.632 42 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 42 S C 1.390 175.940 174.600 -0.084 0.000 1.260 42 S CA 0.073 58.217 58.200 -0.092 0.000 1.010 42 S CB 1.716 64.858 63.200 -0.096 0.000 0.965 42 S HN 1.157 nan 8.310 nan 0.000 0.534 43 A N 1.024 123.814 122.820 -0.050 0.000 1.948 43 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 43 A C 2.110 179.678 177.584 -0.026 0.000 1.177 43 A CA 1.950 53.970 52.037 -0.028 0.000 0.636 43 A CB -1.210 17.783 19.000 -0.012 0.000 0.815 43 A HN 1.025 nan 8.150 nan 0.000 0.449 44 E N -0.659 119.513 120.200 -0.045 0.000 2.023 44 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 44 E C 1.952 178.504 176.600 -0.081 0.000 1.003 44 E CA 1.522 57.893 56.400 -0.047 0.000 0.809 44 E CB -0.272 29.391 29.700 -0.062 0.000 0.755 44 E HN 0.429 nan 8.360 nan 0.000 0.449 45 L N 1.102 122.225 121.223 -0.166 0.000 2.012 45 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 45 L C 2.311 179.050 176.870 -0.218 0.000 1.073 45 L CA 2.402 57.064 54.840 -0.296 0.000 0.748 45 L CB -0.948 40.806 42.059 -0.509 0.000 0.891 45 L HN 0.237 nan 8.230 nan 0.000 0.431 46 A N -1.553 121.192 122.820 -0.125 0.000 1.908 46 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 46 A C 2.391 180.055 177.584 0.133 0.000 1.181 46 A CA 2.147 54.195 52.037 0.018 0.000 0.627 46 A CB -0.994 18.036 19.000 0.050 0.000 0.818 46 A HN 0.556 nan 8.150 nan 0.000 0.445 47 S N -0.494 115.271 115.700 0.107 0.000 2.383 47 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 47 S C 2.107 176.833 174.600 0.209 0.000 1.026 47 S CA 1.522 59.857 58.200 0.225 0.000 0.981 47 S CB -0.301 63.016 63.200 0.195 0.000 0.818 47 S HN 0.709 nan 8.310 nan 0.000 0.472 48 Q N 0.058 119.911 119.800 0.088 0.000 2.079 48 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 48 Q C 2.164 178.212 176.000 0.080 0.000 0.974 48 Q CA 1.335 57.170 55.803 0.053 0.000 0.840 48 Q CB -0.269 28.450 28.738 -0.032 0.000 0.898 48 Q HN 0.642 nan 8.270 nan 0.000 0.430 49 H N -0.576 118.460 119.070 -0.057 0.000 2.293 49 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 49 H C 0.576 175.872 175.328 -0.053 0.000 1.082 49 H CA 1.304 57.298 56.048 -0.090 0.000 1.308 49 H CB 0.189 29.837 29.762 -0.191 0.000 1.375 49 H HN 0.255 nan 8.280 nan 0.000 0.495 50 Y N 0.661 121.097 120.300 0.226 0.000 2.547 50 Y HA 0.241 4.791 4.550 -0.000 0.000 0.325 50 Y C 2.032 178.194 175.900 0.436 0.000 1.165 50 Y CA 0.233 58.506 58.100 0.288 0.000 1.300 50 Y CB -0.503 38.107 38.460 0.249 0.000 1.126 50 Y HN 0.292 nan 8.280 nan 0.000 0.513 51 A N 0.026 123.063 122.820 0.362 0.000 1.958 51 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 51 A C 2.144 179.816 177.584 0.146 0.000 1.178 51 A CA 2.070 54.245 52.037 0.230 0.000 0.642 51 A CB -0.364 18.702 19.000 0.110 0.000 0.816 51 A HN 0.554 nan 8.150 nan 0.000 0.453 52 E N -1.072 119.213 120.200 0.141 0.000 2.171 52 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 52 E C 0.678 177.143 176.600 -0.224 0.000 0.997 52 E CA 1.478 57.825 56.400 -0.089 0.000 0.810 52 E CB -0.219 29.346 29.700 -0.225 0.000 0.738 52 E HN 0.910 nan 8.360 nan 0.000 0.467 53 H N -0.696 118.465 119.070 0.153 0.000 2.524 53 H HA 0.135 4.691 4.556 0.000 0.000 0.299 53 H C 1.036 176.215 175.328 -0.248 0.000 1.074 53 H CA -0.011 56.079 56.048 0.069 0.000 1.115 53 H CB 0.213 30.133 29.762 0.263 0.000 1.522 53 H HN 0.076 nan 8.280 nan 0.000 0.543 54 E N 1.383 121.318 120.200 -0.441 0.000 2.114 54 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 54 E C 2.136 178.198 176.600 -0.898 0.000 1.008 54 E CA 1.762 57.499 56.400 -1.105 0.000 0.810 54 E CB -0.353 29.021 29.700 -0.543 0.000 0.739 54 E HN 0.582 nan 8.360 nan 0.000 0.456 55 G N -0.469 108.061 108.800 -0.449 0.000 3.337 55 G HA2 0.089 4.049 3.960 -0.000 0.000 0.246 55 G HA3 0.089 4.049 3.960 -0.000 0.000 0.246 55 G C -0.264 174.486 174.900 -0.250 0.000 1.131 55 G CA -0.445 44.474 45.100 -0.302 0.000 0.773 55 G HN 0.040 nan 8.290 nan 0.000 0.544 56 K N 0.764 120.971 120.400 -0.322 0.000 2.185 56 K HA 0.246 4.566 4.320 -0.000 0.000 0.271 56 K C -1.682 174.649 176.600 -0.448 0.000 1.013 56 K CA -1.667 54.346 56.287 -0.456 0.000 0.943 56 K CB 1.637 33.626 32.500 -0.852 0.000 0.998 56 K HN -0.200 nan 8.250 nan 0.000 0.468 57 P HA -0.182 nan 4.420 nan 0.000 0.220 57 P C 0.427 177.698 177.300 -0.048 0.000 1.144 57 P CA 1.245 64.279 63.100 -0.110 0.000 0.800 57 P CB 0.048 31.751 31.700 0.005 0.000 0.772 58 F N -4.637 115.347 119.950 0.056 0.000 2.749 58 F HA 0.314 4.841 4.527 0.000 0.000 0.300 58 F C 1.778 177.581 175.800 0.005 0.000 1.103 58 F CA -0.745 57.255 58.000 0.001 0.000 1.342 58 F CB -1.436 37.533 39.000 -0.052 0.000 1.098 58 F HN -0.216 nan 8.300 nan 0.000 0.586 59 F N 2.420 122.178 119.950 -0.319 0.000 2.120 59 F HA -0.005 4.522 4.527 0.000 0.000 0.300 59 F C 2.299 178.065 175.800 -0.056 0.000 1.095 59 F CA 1.726 59.627 58.000 -0.166 0.000 1.249 59 F CB -0.671 38.220 39.000 -0.182 0.000 0.995 59 F HN 0.089 nan 8.300 nan 0.000 0.480 60 G N -0.300 108.525 108.800 0.041 0.000 2.480 60 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.216 60 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.216 60 G C 1.729 176.574 174.900 -0.092 0.000 1.200 60 G CA 1.371 46.455 45.100 -0.027 0.000 0.782 60 G HN 0.511 nan 8.290 nan 0.000 0.554 61 S N 0.208 115.889 115.700 -0.032 0.000 2.447 61 S HA 0.014 4.484 4.470 -0.000 0.000 0.233 61 S C 2.206 176.783 174.600 -0.040 0.000 1.006 61 S CA 1.147 59.338 58.200 -0.015 0.000 0.957 61 S CB -0.213 62.987 63.200 0.001 0.000 0.773 61 S HN 0.156 nan 8.310 nan 0.000 0.507 62 L N 0.922 122.067 121.223 -0.131 0.000 2.201 62 L HA 0.272 4.612 4.340 -0.000 0.000 0.212 62 L C 1.995 178.732 176.870 -0.223 0.000 1.105 62 L CA 1.303 55.999 54.840 -0.241 0.000 0.775 62 L CB -0.554 41.250 42.059 -0.425 0.000 0.913 62 L HN 0.366 nan 8.230 nan 0.000 0.440 63 L N -1.360 119.713 121.223 -0.251 0.000 2.249 63 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 63 L C 2.343 179.194 176.870 -0.031 0.000 1.090 63 L CA 0.752 55.499 54.840 -0.154 0.000 0.802 63 L CB -0.276 41.603 42.059 -0.301 0.000 0.947 63 L HN 0.333 nan 8.230 nan 0.000 0.453 64 E N 0.364 120.558 120.200 -0.010 0.000 2.152 64 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 64 E C 2.109 178.777 176.600 0.112 0.000 0.983 64 E CA 1.007 57.432 56.400 0.043 0.000 0.818 64 E CB 0.025 29.756 29.700 0.050 0.000 0.758 64 E HN 0.418 nan 8.360 nan 0.000 0.467 65 F N 0.480 120.432 119.950 0.003 0.000 2.098 65 F HA -0.083 4.444 4.527 -0.000 0.000 0.294 65 F C 2.033 177.876 175.800 0.072 0.000 1.107 65 F CA 0.803 58.835 58.000 0.052 0.000 1.234 65 F CB -0.075 38.959 39.000 0.057 0.000 1.002 65 F HN 0.034 nan 8.300 nan 0.000 0.472 66 I N 0.280 120.831 120.570 -0.030 0.000 3.010 66 I HA -0.183 3.987 4.170 -0.000 0.000 0.271 66 I C 1.322 177.388 176.117 -0.085 0.000 1.293 66 I CA 1.501 62.754 61.300 -0.078 0.000 1.452 66 I CB -0.557 37.585 38.000 0.238 0.000 1.082 66 I HN 0.184 nan 8.210 nan 0.000 0.484 67 T N -1.747 112.762 114.554 -0.074 0.000 3.040 67 T HA 0.068 4.418 4.350 -0.000 0.000 0.266 67 T C 1.770 176.430 174.700 -0.067 0.000 1.005 67 T CA 0.714 62.781 62.100 -0.054 0.000 0.906 67 T CB 0.067 68.920 68.868 -0.024 0.000 1.082 67 T HN 0.478 nan 8.240 nan 0.000 0.531 68 S N 0.567 116.207 115.700 -0.100 0.000 2.461 68 S HA 0.337 4.807 4.470 -0.000 0.000 0.228 68 S C 1.145 175.693 174.600 -0.087 0.000 1.005 68 S CA 0.316 58.476 58.200 -0.068 0.000 0.942 68 S CB 0.140 63.325 63.200 -0.025 0.000 0.776 68 S HN 0.516 nan 8.310 nan 0.000 0.514 69 G N 1.035 109.752 108.800 -0.138 0.000 2.687 69 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 69 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 69 G C -3.390 171.450 174.900 -0.100 0.000 1.420 69 G CA -1.380 43.656 45.100 -0.107 0.000 0.796 69 G HN 0.120 nan 8.290 nan 0.000 0.485 70 P HA 0.481 nan 4.420 nan 0.000 0.274 70 P C -0.243 177.022 177.300 -0.059 0.000 1.246 70 P CA -0.218 62.853 63.100 -0.049 0.000 0.795 70 P CB 1.722 33.401 31.700 -0.034 0.000 1.006 71 V N -1.639 118.254 119.914 -0.035 0.000 3.102 71 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 71 V C -0.836 175.233 176.094 -0.041 0.000 1.135 71 V CA -1.014 61.256 62.300 -0.050 0.000 1.022 71 V CB 1.945 33.732 31.823 -0.061 0.000 1.056 71 V HN 0.236 nan 8.190 nan 0.000 0.436 72 V N 2.194 122.071 119.914 -0.062 0.000 2.384 72 V HA 0.846 4.966 4.120 -0.000 0.000 0.287 72 V C 0.546 176.587 176.094 -0.088 0.000 1.020 72 V CA 0.235 62.510 62.300 -0.043 0.000 0.850 72 V CB 1.093 32.899 31.823 -0.028 0.000 0.987 72 V HN 1.413 nan 8.190 nan 0.000 0.436 73 A N 4.307 127.096 122.820 -0.052 0.000 2.324 73 A HA 1.004 5.324 4.320 -0.000 0.000 0.330 73 A C -0.113 177.579 177.584 0.181 0.000 1.165 73 A CA -0.142 51.852 52.037 -0.071 0.000 0.813 73 A CB 1.506 20.404 19.000 -0.169 0.000 1.197 73 A HN 1.445 nan 8.150 nan 0.000 0.484 74 A N 1.514 124.420 122.820 0.143 0.000 2.594 74 A HA 0.699 5.019 4.320 -0.000 0.000 0.295 74 A C -1.139 176.417 177.584 -0.047 0.000 1.071 74 A CA -0.390 51.682 52.037 0.059 0.000 0.685 74 A CB 0.893 19.888 19.000 -0.007 0.000 1.285 74 A HN 0.734 nan 8.150 nan 0.000 0.405 75 I N 2.008 122.437 120.570 -0.236 0.000 2.330 75 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 75 I C -0.667 175.366 176.117 -0.139 0.000 1.001 75 I CA -0.746 60.420 61.300 -0.223 0.000 1.193 75 I CB 1.606 39.375 38.000 -0.385 0.000 1.345 75 I HN 0.330 nan 8.210 nan 0.000 0.461 76 V N 6.505 126.368 119.914 -0.085 0.000 2.439 76 V HA 0.338 4.458 4.120 -0.000 0.000 0.282 76 V C 0.022 176.083 176.094 -0.055 0.000 1.039 76 V CA -0.427 61.835 62.300 -0.064 0.000 0.913 76 V CB 1.623 33.417 31.823 -0.048 0.000 0.983 76 V HN 0.715 nan 8.190 nan 0.000 0.460 77 E N 2.700 122.870 120.200 -0.050 0.000 2.266 77 E HA 0.751 5.101 4.350 -0.000 0.000 0.268 77 E C -0.249 176.334 176.600 -0.029 0.000 0.879 77 E CA -0.123 56.253 56.400 -0.040 0.000 0.762 77 E CB 2.292 31.964 29.700 -0.046 0.000 1.199 77 E HN 0.953 nan 8.360 nan 0.000 0.422 78 G N 1.203 109.989 108.800 -0.022 0.000 2.356 78 G HA2 0.012 3.972 3.960 -0.000 0.000 0.300 78 G HA3 0.012 3.972 3.960 -0.000 0.000 0.300 78 G C -1.006 173.886 174.900 -0.013 0.000 1.331 78 G CA -0.750 44.340 45.100 -0.017 0.000 0.905 78 G HN 0.425 nan 8.290 nan 0.000 0.587 79 T N 0.742 115.290 114.554 -0.010 0.000 2.867 79 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 79 T C 1.189 175.884 174.700 -0.007 0.000 0.989 79 T CA 1.043 63.138 62.100 -0.008 0.000 1.159 79 T CB 0.374 69.239 68.868 -0.006 0.000 0.928 79 T HN 0.959 nan 8.240 nan 0.000 0.538 80 R N 0.901 121.398 120.500 -0.006 0.000 3.758 80 R HA -0.283 4.057 4.340 -0.000 0.000 0.299 80 R C 1.633 177.928 176.300 -0.008 0.000 1.182 80 R CA 0.652 56.749 56.100 -0.006 0.000 0.809 80 R CB -1.820 28.478 30.300 -0.004 0.000 1.249 80 R HN 0.854 nan 8.270 nan 0.000 0.497 81 A N 0.344 123.157 122.820 -0.011 0.000 1.903 81 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 81 A C 1.906 179.479 177.584 -0.018 0.000 1.191 81 A CA 1.976 54.003 52.037 -0.016 0.000 0.638 81 A CB -0.367 18.621 19.000 -0.019 0.000 0.823 81 A HN 0.439 nan 8.150 nan 0.000 0.451 82 I N -0.527 120.035 120.570 -0.014 0.000 2.142 82 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 82 I C 2.975 179.082 176.117 -0.017 0.000 1.078 82 I CA 1.293 62.583 61.300 -0.016 0.000 1.343 82 I CB -0.419 37.578 38.000 -0.006 0.000 1.046 82 I HN 0.367 nan 8.210 nan 0.000 0.405 83 A N 0.529 123.343 122.820 -0.010 0.000 1.930 83 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 83 A C 2.515 180.093 177.584 -0.009 0.000 1.175 83 A CA 1.571 53.603 52.037 -0.007 0.000 0.627 83 A CB -0.724 18.274 19.000 -0.003 0.000 0.815 83 A HN 0.434 nan 8.150 nan 0.000 0.443 84 A N -0.528 122.286 122.820 -0.010 0.000 1.902 84 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 84 A C 2.198 179.774 177.584 -0.012 0.000 1.181 84 A CA 1.741 53.772 52.037 -0.010 0.000 0.623 84 A CB -0.902 18.092 19.000 -0.010 0.000 0.818 84 A HN 0.364 nan 8.150 nan 0.000 0.443 85 V N 0.296 120.198 119.914 -0.020 0.000 2.407 85 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 85 V C 2.685 178.764 176.094 -0.025 0.000 1.055 85 V CA 1.986 64.270 62.300 -0.027 0.000 1.049 85 V CB -0.775 31.021 31.823 -0.045 0.000 0.662 85 V HN 0.489 nan 8.190 nan 0.000 0.455 86 R N -0.345 120.140 120.500 -0.026 0.000 2.075 86 R HA -0.192 4.148 4.340 -0.000 0.000 0.232 86 R C 2.332 178.628 176.300 -0.005 0.000 1.126 86 R CA 1.648 57.737 56.100 -0.018 0.000 0.963 86 R CB -0.475 29.817 30.300 -0.014 0.000 0.858 86 R HN 0.609 nan 8.270 nan 0.000 0.435 87 Q N 0.695 120.492 119.800 -0.004 0.000 2.061 87 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 87 Q C 1.997 177.998 176.000 0.003 0.000 0.984 87 Q CA 1.334 57.137 55.803 -0.001 0.000 0.846 87 Q CB 0.032 28.769 28.738 -0.002 0.000 0.902 87 Q HN 0.112 nan 8.270 nan 0.000 0.421 88 L N 0.503 121.729 121.223 0.003 0.000 2.046 88 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 88 L C 2.385 179.268 176.870 0.022 0.000 1.077 88 L CA 2.075 56.922 54.840 0.012 0.000 0.747 88 L CB -1.162 40.904 42.059 0.011 0.000 0.896 88 L HN 0.313 nan 8.230 nan 0.000 0.432 89 A N -1.471 121.360 122.820 0.018 0.000 1.897 89 A HA 0.388 4.708 4.320 -0.000 0.000 0.215 89 A C 1.324 178.928 177.584 0.033 0.000 1.181 89 A CA 1.070 53.126 52.037 0.032 0.000 0.620 89 A CB -0.845 18.166 19.000 0.019 0.000 0.821 89 A HN 0.571 nan 8.150 nan 0.000 0.443 90 G N -2.723 106.089 108.800 0.020 0.000 2.707 90 G HA2 0.370 4.330 3.960 -0.000 0.000 0.686 90 G HA3 0.370 4.330 3.960 -0.000 0.000 0.686 90 G C 0.375 175.287 174.900 0.020 0.000 1.315 90 G CA -0.356 44.753 45.100 0.016 0.000 0.832 90 G HN 1.422 nan 8.290 nan 0.000 0.573 91 G N -0.980 107.828 108.800 0.014 0.000 2.732 91 G HA2 0.490 4.450 3.960 -0.000 0.000 0.244 91 G HA3 0.490 4.450 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 1.038 46.147 45.100 0.016 0.000 0.860 91 G HN 1.456 nan 8.290 nan 0.000 0.583 92 T N -0.241 114.324 114.554 0.018 0.000 2.684 92 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 92 T C 1.080 175.776 174.700 -0.007 0.000 1.036 92 T CA 1.484 63.590 62.100 0.011 0.000 1.148 92 T CB -0.120 68.750 68.868 0.003 0.000 0.863 92 T HN 0.569 nan 8.240 nan 0.000 0.436 93 D N 2.330 122.722 120.400 -0.014 0.000 2.352 93 D HA 0.073 4.713 4.640 -0.000 0.000 0.245 93 D C -1.500 174.796 176.300 -0.007 0.000 1.224 93 D CA -2.170 51.817 54.000 -0.022 0.000 0.879 93 D CB 1.573 42.358 40.800 -0.026 0.000 1.057 93 D HN 0.111 nan 8.370 nan 0.000 0.491 94 P HA -0.133 nan 4.420 nan 0.000 0.221 94 P C 1.244 178.545 177.300 0.001 0.000 1.145 94 P CA 0.558 63.665 63.100 0.011 0.000 0.795 94 P CB 0.671 32.389 31.700 0.031 0.000 0.775 95 V N -0.604 119.308 119.914 -0.004 0.000 2.922 95 V HA 0.052 4.171 4.120 -0.000 0.000 0.242 95 V C 2.510 178.598 176.094 -0.010 0.000 1.094 95 V CA 1.131 63.427 62.300 -0.007 0.000 1.106 95 V CB -0.573 31.247 31.823 -0.006 0.000 0.799 95 V HN 0.046 nan 8.190 nan 0.000 0.474 96 Q N -0.531 119.263 119.800 -0.010 0.000 2.391 96 Q HA 0.300 4.640 4.340 -0.000 0.000 0.211 96 Q C 1.902 177.897 176.000 -0.008 0.000 0.908 96 Q CA 0.952 56.749 55.803 -0.010 0.000 0.920 96 Q CB 0.543 29.274 28.738 -0.012 0.000 1.056 96 Q HN 0.602 nan 8.270 nan 0.000 0.523 97 A N 0.463 123.279 122.820 -0.007 0.000 2.074 97 A HA 0.485 4.804 4.320 -0.000 0.000 0.200 97 A C 0.857 178.439 177.584 -0.003 0.000 1.335 97 A CA 0.194 52.228 52.037 -0.004 0.000 0.922 97 A CB 0.313 19.311 19.000 -0.002 0.000 0.972 97 A HN 0.199 nan 8.150 nan 0.000 0.475 98 A N 0.725 123.543 122.820 -0.002 0.000 2.362 98 A HA 0.653 4.973 4.320 -0.000 0.000 0.276 98 A C 0.550 178.127 177.584 -0.012 0.000 1.153 98 A CA 0.238 52.274 52.037 -0.002 0.000 0.813 98 A CB -0.130 18.873 19.000 0.004 0.000 1.081 98 A HN 1.187 nan 8.150 nan 0.000 0.507 99 A N 4.324 127.136 122.820 -0.013 0.000 2.351 99 A HA 0.651 4.971 4.320 -0.000 0.000 0.257 99 A C -2.447 175.116 177.584 -0.034 0.000 1.087 99 A CA -1.467 50.558 52.037 -0.021 0.000 0.798 99 A CB -0.313 18.677 19.000 -0.017 0.000 1.033 99 A HN 0.620 nan 8.150 nan 0.000 0.488 100 P HA 0.341 nan 4.420 nan 0.000 0.269 100 P C 0.979 178.240 177.300 -0.065 0.000 1.209 100 P CA 1.600 64.661 63.100 -0.065 0.000 0.776 100 P CB 0.814 32.479 31.700 -0.058 0.000 0.876 101 G N 0.634 109.378 108.800 -0.092 0.000 2.232 101 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.226 101 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.226 101 G C 0.362 175.229 174.900 -0.055 0.000 0.996 101 G CA 0.288 45.345 45.100 -0.072 0.000 0.626 101 G HN 0.812 nan 8.290 nan 0.000 0.509 102 T N -1.045 113.479 114.554 -0.051 0.000 2.912 102 T HA 0.736 5.086 4.350 -0.000 0.000 0.280 102 T C 1.741 176.438 174.700 -0.006 0.000 0.989 102 T CA -0.184 61.908 62.100 -0.014 0.000 0.995 102 T CB 1.613 70.480 68.868 -0.002 0.000 1.077 102 T HN 0.171 nan 8.240 nan 0.000 0.531 103 I N 0.298 120.911 120.570 0.071 0.000 2.142 103 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 103 I C 3.068 179.299 176.117 0.191 0.000 1.078 103 I CA 1.372 62.789 61.300 0.194 0.000 1.343 103 I CB -0.364 37.747 38.000 0.185 0.000 1.046 103 I HN 0.647 nan 8.210 nan 0.000 0.405 104 R N 0.597 121.162 120.500 0.109 0.000 2.092 104 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 104 R C 2.445 178.766 176.300 0.035 0.000 1.119 104 R CA 1.283 57.439 56.100 0.093 0.000 0.970 104 R CB -0.643 29.697 30.300 0.067 0.000 0.864 104 R HN 0.443 nan 8.270 nan 0.000 0.440 105 G N 0.998 109.790 108.800 -0.013 0.000 2.422 105 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 105 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 105 G C 0.834 175.657 174.900 -0.130 0.000 1.146 105 G CA 0.928 45.994 45.100 -0.055 0.000 0.769 105 G HN 0.207 nan 8.290 nan 0.000 0.547 106 D N -0.272 119.969 120.400 -0.264 0.000 2.213 106 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 106 D C 1.551 177.487 176.300 -0.608 0.000 0.961 106 D CA 0.570 54.239 54.000 -0.551 0.000 0.853 106 D CB -0.010 40.204 40.800 -0.977 0.000 0.967 106 D HN 0.419 nan 8.370 nan 0.000 0.496 107 F N 0.207 120.167 119.950 0.017 0.000 2.752 107 F HA 0.416 4.943 4.527 -0.000 0.000 0.310 107 F C 0.882 176.699 175.800 0.028 0.000 1.097 107 F CA -0.534 57.478 58.000 0.020 0.000 1.238 107 F CB 0.193 39.206 39.000 0.023 0.000 1.061 107 F HN -0.219 nan 8.300 nan 0.000 0.591 108 A N 0.125 123.052 122.820 0.178 0.000 2.311 108 A HA 0.677 4.997 4.320 -0.000 0.000 0.334 108 A C 0.240 177.874 177.584 0.083 0.000 1.139 108 A CA -0.124 51.994 52.037 0.136 0.000 0.830 108 A CB 1.305 20.384 19.000 0.132 0.000 1.234 108 A HN 0.119 nan 8.150 nan 0.000 0.483 109 L N -0.327 120.947 121.223 0.084 0.000 2.600 109 L HA 0.330 4.670 4.340 -0.000 0.000 0.213 109 L C 0.606 177.502 176.870 0.042 0.000 1.045 109 L CA 1.339 56.214 54.840 0.057 0.000 0.863 109 L CB -0.405 41.691 42.059 0.062 0.000 1.189 109 L HN 0.832 nan 8.230 nan 0.000 0.484 110 E N -1.583 118.652 120.200 0.058 0.000 2.244 110 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 110 E C 0.409 176.971 176.600 -0.063 0.000 0.914 110 E CA -0.168 56.228 56.400 -0.005 0.000 0.794 110 E CB 1.558 31.257 29.700 -0.001 0.000 1.210 110 E HN -0.147 nan 8.360 nan 0.000 0.414 111 T N 1.578 116.057 114.554 -0.125 0.000 2.788 111 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 111 T C 1.481 176.021 174.700 -0.266 0.000 1.044 111 T CA 1.364 63.371 62.100 -0.155 0.000 1.139 111 T CB -0.066 68.701 68.868 -0.167 0.000 0.867 111 T HN 0.368 nan 8.240 nan 0.000 0.454 112 Q N 0.662 120.190 119.800 -0.454 0.000 2.096 112 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 112 Q C 0.362 175.819 176.000 -0.904 0.000 0.982 112 Q CA 1.147 56.464 55.803 -0.810 0.000 0.850 112 Q CB -0.392 27.604 28.738 -1.236 0.000 0.901 112 Q HN 0.525 nan 8.270 nan 0.000 0.422 113 F N 1.405 121.225 119.950 -0.217 0.000 2.434 113 F HA 0.276 4.803 4.527 0.000 0.000 0.316 113 F C 0.117 175.904 175.800 -0.022 0.000 1.222 113 F CA -1.314 56.596 58.000 -0.149 0.000 1.207 113 F CB -0.265 38.662 39.000 -0.122 0.000 1.466 113 F HN 0.092 nan 8.300 nan 0.000 0.545 114 N N 1.414 120.179 118.700 0.109 0.000 2.320 114 N HA 0.132 4.872 4.740 -0.000 0.000 0.237 114 N C 0.899 176.501 175.510 0.153 0.000 1.129 114 N CA -0.078 53.041 53.050 0.115 0.000 0.854 114 N CB -0.260 38.263 38.487 0.060 0.000 1.083 114 N HN 0.605 nan 8.380 nan 0.000 0.504 115 L N -3.122 118.219 121.223 0.196 0.000 4.775 115 L HA -0.327 4.013 4.340 -0.000 0.000 0.388 115 L C 0.389 177.347 176.870 0.146 0.000 1.571 115 L CA 1.870 56.812 54.840 0.171 0.000 2.261 115 L CB -1.406 40.731 42.059 0.130 0.000 1.390 115 L HN 0.295 nan 8.230 nan 0.000 0.654 116 V N -1.862 118.135 119.914 0.139 0.000 3.141 116 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 116 V C -1.259 174.937 176.094 0.170 0.000 1.157 116 V CA -0.335 62.036 62.300 0.119 0.000 1.041 116 V CB 2.207 34.073 31.823 0.071 0.000 1.071 116 V HN 0.352 nan 8.190 nan 0.000 0.441 117 H N 1.049 120.145 119.070 0.043 0.000 2.894 117 H HA 0.792 5.348 4.556 -0.000 0.000 0.367 117 H C -0.511 174.833 175.328 0.027 0.000 1.144 117 H CA 0.251 56.334 56.048 0.059 0.000 1.180 117 H CB 2.064 31.879 29.762 0.090 0.000 1.758 117 H HN 0.964 nan 8.280 nan 0.000 0.541 118 G N 2.032 110.344 108.800 -0.814 0.000 2.591 118 G HA2 0.431 4.391 3.960 -0.000 0.000 0.306 118 G HA3 0.431 4.391 3.960 -0.000 0.000 0.306 118 G C -1.031 173.460 174.900 -0.682 0.000 1.334 118 G CA -0.846 43.901 45.100 -0.588 0.000 0.981 118 G HN 0.668 nan 8.290 nan 0.000 0.491 119 S N 0.323 115.821 115.700 -0.336 0.000 2.552 119 S HA 0.090 4.560 4.470 -0.000 0.000 0.289 119 S C 1.017 175.594 174.600 -0.039 0.000 1.304 119 S CA 0.369 58.526 58.200 -0.071 0.000 1.063 119 S CB 1.106 64.321 63.200 0.025 0.000 0.848 119 S HN 0.799 nan 8.310 nan 0.000 0.499 120 D N 0.132 120.555 120.400 0.038 0.000 2.340 120 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 120 D C 0.503 176.822 176.300 0.032 0.000 1.039 120 D CA 0.038 54.060 54.000 0.036 0.000 0.866 120 D CB 0.038 40.880 40.800 0.070 0.000 0.913 120 D HN 0.399 nan 8.370 nan 0.000 0.523 121 S N -2.479 113.242 115.700 0.036 0.000 2.587 121 S HA 0.628 5.098 4.470 -0.000 0.000 0.269 121 S C 0.836 175.455 174.600 0.032 0.000 1.154 121 S CA -0.514 57.704 58.200 0.031 0.000 0.824 121 S CB 1.175 64.396 63.200 0.035 0.000 1.118 121 S HN 0.056 nan 8.310 nan 0.000 0.462 122 A N 1.045 123.881 122.820 0.026 0.000 1.883 122 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 122 A C 1.977 179.582 177.584 0.036 0.000 1.186 122 A CA 2.022 54.075 52.037 0.027 0.000 0.624 122 A CB -1.272 17.740 19.000 0.021 0.000 0.822 122 A HN 0.982 nan 8.150 nan 0.000 0.444 123 E N -0.457 119.764 120.200 0.035 0.000 2.051 123 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 123 E C 2.215 178.846 176.600 0.051 0.000 0.991 123 E CA 1.413 57.837 56.400 0.038 0.000 0.799 123 E CB -0.216 29.503 29.700 0.032 0.000 0.748 123 E HN 0.535 nan 8.360 nan 0.000 0.449 124 S N -0.427 115.307 115.700 0.057 0.000 2.382 124 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 124 S C 1.961 176.620 174.600 0.097 0.000 1.027 124 S CA 1.188 59.434 58.200 0.076 0.000 0.991 124 S CB -0.251 62.998 63.200 0.082 0.000 0.823 124 S HN 0.445 nan 8.310 nan 0.000 0.469 125 A N 0.848 123.717 122.820 0.081 0.000 1.877 125 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 125 A C 2.141 179.787 177.584 0.104 0.000 1.186 125 A CA 1.577 53.667 52.037 0.088 0.000 0.620 125 A CB -0.823 18.210 19.000 0.054 0.000 0.822 125 A HN 0.667 nan 8.150 nan 0.000 0.443 126 Q N -1.052 118.798 119.800 0.082 0.000 2.061 126 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 126 Q C 2.441 178.503 176.000 0.105 0.000 0.984 126 Q CA 1.806 57.659 55.803 0.083 0.000 0.846 126 Q CB -0.208 28.566 28.738 0.060 0.000 0.902 126 Q HN 0.675 nan 8.270 nan 0.000 0.421 127 R N 0.801 121.362 120.500 0.102 0.000 2.073 127 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 127 R C 1.877 178.277 176.300 0.166 0.000 1.134 127 R CA 1.661 57.826 56.100 0.108 0.000 0.952 127 R CB 0.041 30.392 30.300 0.086 0.000 0.850 127 R HN 0.278 nan 8.270 nan 0.000 0.433 128 E N 0.096 120.427 120.200 0.217 0.000 2.072 128 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 128 E C 2.050 178.910 176.600 0.434 0.000 0.985 128 E CA 1.384 58.006 56.400 0.370 0.000 0.801 128 E CB -0.043 29.878 29.700 0.368 0.000 0.750 128 E HN 0.395 nan 8.360 nan 0.000 0.452 129 I N 0.929 121.684 120.570 0.309 0.000 2.179 129 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 129 I C 2.526 178.841 176.117 0.329 0.000 1.088 129 I CA 0.893 62.400 61.300 0.344 0.000 1.357 129 I CB -0.312 37.815 38.000 0.212 0.000 1.051 129 I HN 0.098 nan 8.210 nan 0.000 0.409 130 A N 0.587 123.537 122.820 0.217 0.000 1.940 130 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 130 A C 2.233 179.894 177.584 0.129 0.000 1.176 130 A CA 1.528 53.658 52.037 0.155 0.000 0.631 130 A CB -0.732 18.330 19.000 0.104 0.000 0.814 130 A HN 0.349 nan 8.150 nan 0.000 0.446 131 L N -2.045 119.259 121.223 0.135 0.000 2.027 131 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 131 L C 2.119 178.925 176.870 -0.107 0.000 1.074 131 L CA 1.795 56.638 54.840 0.006 0.000 0.745 131 L CB -0.622 41.446 42.059 0.015 0.000 0.898 131 L HN 0.612 nan 8.230 nan 0.000 0.433 132 W N -2.107 119.168 121.300 -0.043 0.000 2.640 132 W HA 0.080 4.741 4.660 0.000 0.000 0.268 132 W C 0.650 176.852 176.519 -0.528 0.000 1.263 132 W CA 0.064 57.242 57.345 -0.278 0.000 1.344 132 W CB -0.005 29.273 29.460 -0.305 0.000 1.093 132 W HN -0.086 nan 8.180 nan 0.000 0.603 133 F N 1.634 121.716 119.950 0.219 0.000 2.542 133 F HA 0.325 4.852 4.527 -0.000 0.000 0.323 133 F C -2.033 173.815 175.800 0.080 0.000 1.411 133 F CA -2.730 55.348 58.000 0.129 0.000 1.124 133 F CB -0.170 38.899 39.000 0.115 0.000 1.331 133 F HN -0.405 nan 8.300 nan 0.000 0.560 134 P HA 0.052 nan 4.420 nan 0.000 0.258 134 P C 0.584 177.945 177.300 0.102 0.000 1.172 134 P CA 0.935 64.090 63.100 0.092 0.000 0.762 134 P CB 0.737 32.456 31.700 0.031 0.000 0.764 135 G N 1.740 110.594 108.800 0.089 0.000 2.531 135 G HA2 0.224 4.184 3.960 -0.000 0.000 0.283 135 G HA3 0.224 4.184 3.960 -0.000 0.000 0.283 135 G C -0.100 174.851 174.900 0.086 0.000 1.068 135 G CA -0.018 45.126 45.100 0.073 0.000 1.273 135 G HN 0.899 nan 8.290 nan 0.000 0.532 136 A N 0.000 122.871 122.820 0.085 0.000 2.254 136 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 136 A CA 0.000 52.077 52.037 0.066 0.000 0.836 136 A CB 0.000 19.052 19.000 0.087 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486