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 2zvo_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGGMQIF VKTLTGKTIT LEVEPSDTIE DATA SEQUENCE NVKAKIQDKE GIPPDQQRLI FAGKQLEDGR TLSDYNIQKE STLHLV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 Q N 2.808 122.593 119.800 -0.025 0.000 2.695 2 Q HA 0.482 4.816 4.340 -0.010 0.000 0.246 2 Q C -0.644 175.323 176.000 -0.055 0.000 0.961 2 Q CA -0.685 55.078 55.803 -0.066 0.000 0.708 2 Q CB 2.250 30.938 28.738 -0.083 0.000 1.282 2 Q HN 0.673 nan 8.270 nan 0.000 0.482 3 I N -1.507 119.026 120.570 -0.062 0.000 3.079 3 I HA 0.443 4.607 4.170 -0.010 0.000 0.295 3 I C -0.904 175.181 176.117 -0.053 0.000 1.094 3 I CA -0.028 61.270 61.300 -0.003 0.000 1.295 3 I CB 0.394 38.360 38.000 -0.056 0.000 1.443 3 I HN 0.246 nan 8.210 nan 0.000 0.607 4 F N 2.030 121.934 119.950 -0.077 0.000 2.458 4 F HA 0.622 5.143 4.527 -0.010 0.000 0.330 4 F C -0.037 175.712 175.800 -0.084 0.000 1.082 4 F CA -0.567 57.393 58.000 -0.067 0.000 0.995 4 F CB 1.976 40.942 39.000 -0.056 0.000 1.170 4 F HN 0.177 nan 8.300 nan 0.000 0.478 5 V N 2.932 122.893 119.914 0.078 0.000 2.623 5 V HA 0.503 4.617 4.120 -0.010 0.000 0.304 5 V C -0.952 175.164 176.094 0.037 0.000 1.054 5 V CA -1.078 61.235 62.300 0.023 0.000 0.882 5 V CB 1.857 33.671 31.823 -0.015 0.000 1.002 5 V HN 0.752 nan 8.190 nan 0.000 0.424 6 K N 1.648 122.058 120.400 0.017 0.000 2.508 6 K HA 0.812 5.127 4.320 -0.010 0.000 0.260 6 K C -0.860 175.774 176.600 0.057 0.000 0.949 6 K CA -0.709 55.601 56.287 0.038 0.000 0.834 6 K CB 2.323 34.853 32.500 0.049 0.000 1.365 6 K HN 0.460 nan 8.250 nan 0.000 0.437 7 T N 1.631 116.221 114.554 0.060 0.000 2.927 7 T HA 0.243 4.587 4.350 -0.010 0.000 0.281 7 T C 1.273 176.019 174.700 0.077 0.000 0.998 7 T CA -0.906 61.234 62.100 0.067 0.000 1.019 7 T CB 0.699 69.593 68.868 0.042 0.000 1.061 7 T HN 0.559 nan 8.240 nan 0.000 0.518 8 L N 1.072 122.338 121.223 0.071 0.000 2.642 8 L HA 0.061 4.395 4.340 -0.010 0.000 0.236 8 L C 1.034 177.927 176.870 0.038 0.000 1.169 8 L CA 0.582 55.456 54.840 0.056 0.000 0.851 8 L CB -0.999 41.080 42.059 0.034 0.000 0.968 8 L HN 0.813 nan 8.230 nan 0.000 0.453 9 T N -2.513 112.063 114.554 0.035 0.000 3.160 9 T HA 0.591 4.935 4.350 -0.010 0.000 0.346 9 T C 0.288 175.004 174.700 0.027 0.000 1.027 9 T CA -0.212 61.904 62.100 0.026 0.000 1.287 9 T CB 1.078 69.957 68.868 0.019 0.000 0.997 9 T HN 0.335 nan 8.240 nan 0.000 0.518 10 G N 2.236 111.054 108.800 0.030 0.000 2.682 10 G HA2 -0.067 3.887 3.960 -0.010 0.000 0.256 10 G HA3 -0.067 3.887 3.960 -0.010 0.000 0.256 10 G C -0.261 174.659 174.900 0.033 0.000 1.333 10 G CA -0.265 44.853 45.100 0.030 0.000 0.904 10 G HN 1.126 nan 8.290 nan 0.000 0.569 11 K N -0.799 119.620 120.400 0.031 0.000 5.420 11 K HA -0.124 4.190 4.320 -0.010 0.000 0.407 11 K C 0.043 176.668 176.600 0.042 0.000 1.074 11 K CA 1.434 57.739 56.287 0.030 0.000 1.247 11 K CB -1.760 30.752 32.500 0.020 0.000 1.725 11 K HN 1.083 nan 8.250 nan 0.000 0.408 12 T N 3.583 118.174 114.554 0.061 0.000 2.781 12 T HA 0.473 4.817 4.350 -0.010 0.000 0.305 12 T C 0.917 175.656 174.700 0.065 0.000 1.001 12 T CA -0.690 61.469 62.100 0.098 0.000 0.950 12 T CB 0.319 69.292 68.868 0.175 0.000 0.955 12 T HN 0.460 nan 8.240 nan 0.000 0.471 13 I N 1.034 121.612 120.570 0.012 0.000 3.062 13 I HA 0.848 5.012 4.170 -0.010 0.000 0.318 13 I C 0.306 176.324 176.117 -0.166 0.000 1.026 13 I CA -0.781 60.485 61.300 -0.057 0.000 1.096 13 I CB 1.566 39.535 38.000 -0.052 0.000 1.348 13 I HN 0.495 nan 8.210 nan 0.000 0.543 14 T N 1.908 116.316 114.554 -0.243 0.000 2.893 14 T HA 0.719 5.063 4.350 -0.010 0.000 0.291 14 T C -0.987 173.561 174.700 -0.253 0.000 1.028 14 T CA -0.694 61.157 62.100 -0.415 0.000 0.995 14 T CB 1.736 70.287 68.868 -0.528 0.000 1.051 14 T HN 0.761 nan 8.240 nan 0.000 0.470 15 L N 1.796 122.873 121.223 -0.243 0.000 2.541 15 L HA 0.541 4.875 4.340 -0.010 0.000 0.266 15 L C -1.067 175.730 176.870 -0.122 0.000 0.966 15 L CA -0.468 54.284 54.840 -0.147 0.000 0.871 15 L CB 1.809 43.800 42.059 -0.112 0.000 1.232 15 L HN 0.774 nan 8.230 nan 0.000 0.408 16 E N 3.623 123.764 120.200 -0.099 0.000 2.265 16 E HA 0.480 4.824 4.350 -0.010 0.000 0.272 16 E C -0.129 176.437 176.600 -0.058 0.000 1.067 16 E CA 0.312 56.667 56.400 -0.075 0.000 0.900 16 E CB 0.809 30.472 29.700 -0.062 0.000 1.017 16 E HN 0.479 nan 8.360 nan 0.000 0.431 17 V N -0.402 119.481 119.914 -0.051 0.000 3.156 17 V HA 0.655 4.769 4.120 -0.010 0.000 0.310 17 V C -0.717 175.358 176.094 -0.031 0.000 1.234 17 V CA -1.038 61.237 62.300 -0.040 0.000 1.065 17 V CB 2.550 34.347 31.823 -0.043 0.000 1.088 17 V HN 0.382 nan 8.190 nan 0.000 0.451 18 E N 0.597 120.782 120.200 -0.025 0.000 2.317 18 E HA 0.476 4.820 4.350 -0.010 0.000 0.270 18 E C -2.451 174.139 176.600 -0.017 0.000 0.885 18 E CA -1.844 54.544 56.400 -0.020 0.000 0.760 18 E CB 2.373 32.063 29.700 -0.016 0.000 1.227 18 E HN 0.530 nan 8.360 nan 0.000 0.434 19 P HA -0.118 nan 4.420 nan 0.000 0.222 19 P C 1.118 178.412 177.300 -0.010 0.000 1.147 19 P CA 1.076 64.169 63.100 -0.012 0.000 0.790 19 P CB 0.221 31.916 31.700 -0.008 0.000 0.780 20 S N -2.084 113.609 115.700 -0.011 0.000 2.507 20 S HA -0.072 4.392 4.470 -0.010 0.000 0.235 20 S C 0.781 175.376 174.600 -0.010 0.000 0.988 20 S CA 0.381 58.574 58.200 -0.011 0.000 0.944 20 S CB -1.077 62.116 63.200 -0.011 0.000 0.762 20 S HN 0.080 nan 8.310 nan 0.000 0.526 21 D N 3.533 123.928 120.400 -0.008 0.000 2.455 21 D HA 0.199 4.833 4.640 -0.010 0.000 0.241 21 D C 0.754 177.057 176.300 0.005 0.000 1.138 21 D CA 0.526 54.523 54.000 -0.005 0.000 0.877 21 D CB 1.132 41.926 40.800 -0.009 0.000 1.187 21 D HN 0.492 nan 8.370 nan 0.000 0.451 22 T N -0.380 114.179 114.554 0.007 0.000 2.788 22 T HA 0.171 4.515 4.350 -0.010 0.000 0.287 22 T C 1.651 176.372 174.700 0.035 0.000 1.007 22 T CA -0.742 61.370 62.100 0.021 0.000 1.005 22 T CB 0.780 69.657 68.868 0.015 0.000 1.012 22 T HN 0.116 nan 8.240 nan 0.000 0.530 23 I N 1.645 122.252 120.570 0.063 0.000 2.286 23 I HA -0.105 4.059 4.170 -0.010 0.000 0.248 23 I C 2.717 178.853 176.117 0.032 0.000 1.115 23 I CA 1.515 62.852 61.300 0.062 0.000 1.392 23 I CB -0.731 37.333 38.000 0.105 0.000 1.065 23 I HN 0.946 nan 8.210 nan 0.000 0.418 24 E N -0.078 120.139 120.200 0.028 0.000 2.118 24 E HA -0.275 4.069 4.350 -0.010 0.000 0.195 24 E C 1.771 178.374 176.600 0.005 0.000 0.992 24 E CA 1.844 58.253 56.400 0.015 0.000 0.804 24 E CB -0.724 28.983 29.700 0.013 0.000 0.741 24 E HN 0.504 nan 8.360 nan 0.000 0.458 25 N N 0.663 119.365 118.700 0.004 0.000 2.166 25 N HA -0.118 4.616 4.740 -0.010 0.000 0.186 25 N C 1.806 177.311 175.510 -0.009 0.000 1.019 25 N CA 1.534 54.582 53.050 -0.004 0.000 0.856 25 N CB -0.019 38.465 38.487 -0.006 0.000 0.993 25 N HN 0.024 nan 8.380 nan 0.000 0.426 26 V N 0.994 120.905 119.914 -0.006 0.000 2.261 26 V HA -0.219 3.895 4.120 -0.010 0.000 0.246 26 V C 1.998 178.084 176.094 -0.014 0.000 1.047 26 V CA 1.567 63.858 62.300 -0.014 0.000 1.015 26 V CB -0.421 31.394 31.823 -0.014 0.000 0.642 26 V HN 0.276 nan 8.190 nan 0.000 0.446 27 K N 0.119 120.515 120.400 -0.006 0.000 2.152 27 K HA -0.155 4.159 4.320 -0.010 0.000 0.206 27 K C 2.239 178.833 176.600 -0.010 0.000 1.048 27 K CA 1.475 57.758 56.287 -0.006 0.000 0.933 27 K CB -0.373 32.127 32.500 0.000 0.000 0.721 27 K HN 0.503 nan 8.250 nan 0.000 0.447 28 A N 1.487 124.300 122.820 -0.011 0.000 1.897 28 A HA -0.140 4.174 4.320 -0.010 0.000 0.215 28 A C 1.797 179.370 177.584 -0.018 0.000 1.181 28 A CA 1.244 53.273 52.037 -0.014 0.000 0.620 28 A CB -0.194 18.799 19.000 -0.013 0.000 0.821 28 A HN 0.141 nan 8.150 nan 0.000 0.443 29 K N -0.438 119.950 120.400 -0.021 0.000 2.211 29 K HA -0.068 4.246 4.320 -0.010 0.000 0.204 29 K C 1.637 178.220 176.600 -0.029 0.000 1.047 29 K CA 1.376 57.647 56.287 -0.027 0.000 0.935 29 K CB -0.333 32.149 32.500 -0.031 0.000 0.728 29 K HN 0.567 nan 8.250 nan 0.000 0.452 30 I N 0.712 121.266 120.570 -0.025 0.000 2.500 30 I HA -0.233 3.931 4.170 -0.010 0.000 0.252 30 I C 2.722 178.826 176.117 -0.021 0.000 1.142 30 I CA 0.842 62.128 61.300 -0.024 0.000 1.451 30 I CB -0.155 37.834 38.000 -0.019 0.000 1.093 30 I HN 0.240 nan 8.210 nan 0.000 0.430 31 Q N 1.133 120.921 119.800 -0.019 0.000 2.079 31 Q HA -0.289 4.045 4.340 -0.010 0.000 0.200 31 Q C 1.740 177.728 176.000 -0.020 0.000 0.974 31 Q CA 2.248 58.040 55.803 -0.018 0.000 0.840 31 Q CB -0.013 28.715 28.738 -0.018 0.000 0.898 31 Q HN 0.454 nan 8.270 nan 0.000 0.430 32 D N -0.256 120.131 120.400 -0.022 0.000 2.144 32 D HA -0.152 4.482 4.640 -0.010 0.000 0.200 32 D C 1.921 178.207 176.300 -0.024 0.000 0.978 32 D CA 0.959 54.946 54.000 -0.022 0.000 0.833 32 D CB 0.165 40.951 40.800 -0.023 0.000 0.961 32 D HN -0.005 nan 8.370 nan 0.000 0.470 33 K N -0.005 120.379 120.400 -0.026 0.000 2.137 33 K HA -0.002 4.312 4.320 -0.010 0.000 0.202 33 K C 1.305 177.890 176.600 -0.024 0.000 1.052 33 K CA 0.874 57.144 56.287 -0.029 0.000 0.961 33 K CB 0.281 32.759 32.500 -0.036 0.000 0.741 33 K HN 0.169 nan 8.250 nan 0.000 0.452 34 E N -1.123 119.064 120.200 -0.021 0.000 2.490 34 E HA 0.103 4.447 4.350 -0.010 0.000 0.209 34 E C 0.614 177.204 176.600 -0.015 0.000 0.971 34 E CA 0.526 56.916 56.400 -0.017 0.000 0.988 34 E CB 0.772 30.463 29.700 -0.015 0.000 1.029 34 E HN 0.422 nan 8.360 nan 0.000 0.496 35 G N 2.294 111.084 108.800 -0.017 0.000 2.179 35 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.257 35 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.257 35 G C 0.237 175.128 174.900 -0.016 0.000 1.010 35 G CA 0.475 45.565 45.100 -0.017 0.000 0.736 35 G HN 0.235 nan 8.290 nan 0.000 0.513 36 I N 1.854 122.415 120.570 -0.015 0.000 2.336 36 I HA 0.321 4.485 4.170 -0.010 0.000 0.292 36 I C -1.788 174.320 176.117 -0.015 0.000 0.991 36 I CA -2.703 58.589 61.300 -0.014 0.000 1.227 36 I CB 1.704 39.698 38.000 -0.011 0.000 1.366 36 I HN -0.146 nan 8.210 nan 0.000 0.466 37 P HA 0.052 nan 4.420 nan 0.000 0.264 37 P C -2.223 175.069 177.300 -0.013 0.000 1.193 37 P CA -1.069 62.020 63.100 -0.018 0.000 0.763 37 P CB 0.169 31.856 31.700 -0.022 0.000 0.810 38 P HA -0.235 nan 4.420 nan 0.000 0.217 38 P C 0.993 178.290 177.300 -0.005 0.000 1.158 38 P CA 1.878 64.974 63.100 -0.008 0.000 0.887 38 P CB -0.220 31.476 31.700 -0.007 0.000 0.792 39 D N -1.481 118.914 120.400 -0.007 0.000 2.349 39 D HA -0.107 4.527 4.640 -0.010 0.000 0.224 39 D C 1.702 177.999 176.300 -0.006 0.000 1.029 39 D CA 0.475 54.472 54.000 -0.005 0.000 0.879 39 D CB -0.560 40.236 40.800 -0.007 0.000 0.906 39 D HN 0.295 nan 8.370 nan 0.000 0.528 40 Q N -0.268 119.527 119.800 -0.008 0.000 2.396 40 Q HA 0.063 4.397 4.340 -0.010 0.000 0.209 40 Q C 0.307 176.305 176.000 -0.003 0.000 0.906 40 Q CA 0.037 55.835 55.803 -0.008 0.000 0.927 40 Q CB 0.455 29.185 28.738 -0.012 0.000 1.069 40 Q HN 0.270 nan 8.270 nan 0.000 0.523 41 Q N 0.579 120.378 119.800 -0.001 0.000 2.288 41 Q HA 0.355 4.689 4.340 -0.010 0.000 0.254 41 Q C -0.966 175.037 176.000 0.006 0.000 0.932 41 Q CA 0.046 55.851 55.803 0.003 0.000 0.902 41 Q CB 1.260 29.999 28.738 0.001 0.000 1.203 41 Q HN -0.135 nan 8.270 nan 0.000 0.415 42 R N 2.110 122.617 120.500 0.010 0.000 2.502 42 R HA 0.451 4.785 4.340 -0.010 0.000 0.300 42 R C -1.570 174.742 176.300 0.019 0.000 0.984 42 R CA -0.202 55.905 56.100 0.012 0.000 0.882 42 R CB 0.999 31.305 30.300 0.011 0.000 1.180 42 R HN 0.536 nan 8.270 nan 0.000 0.444 43 L N 4.789 126.020 121.223 0.013 0.000 2.322 43 L HA 0.640 4.974 4.340 -0.010 0.000 0.279 43 L C -0.465 176.417 176.870 0.021 0.000 1.036 43 L CA -0.784 54.068 54.840 0.020 0.000 0.807 43 L CB 1.532 43.591 42.059 -0.001 0.000 1.226 43 L HN 0.534 nan 8.230 nan 0.000 0.433 44 I N 2.304 122.920 120.570 0.077 0.000 2.533 44 I HA 0.394 4.558 4.170 -0.010 0.000 0.290 44 I C -1.219 175.038 176.117 0.233 0.000 1.056 44 I CA -0.309 61.053 61.300 0.104 0.000 1.057 44 I CB 2.237 40.299 38.000 0.104 0.000 1.240 44 I HN 0.282 nan 8.210 nan 0.000 0.423 45 F N 5.111 125.029 119.950 -0.054 0.000 2.565 45 F HA 0.680 5.201 4.527 -0.010 0.000 0.313 45 F C 0.678 176.467 175.800 -0.018 0.000 1.091 45 F CA -0.547 57.441 58.000 -0.020 0.000 0.915 45 F CB 2.083 41.038 39.000 -0.077 0.000 1.208 45 F HN 0.635 nan 8.300 nan 0.000 0.453 46 A N 3.144 125.578 122.820 -0.644 0.000 2.799 46 A HA 0.099 4.413 4.320 -0.010 0.000 0.287 46 A C 1.624 179.085 177.584 -0.205 0.000 1.484 46 A CA 1.723 53.468 52.037 -0.487 0.000 0.813 46 A CB -2.170 16.555 19.000 -0.459 0.000 1.009 46 A HN 2.649 nan 8.150 nan 0.000 0.545 47 G N -2.656 106.061 108.800 -0.140 0.000 2.199 47 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.254 47 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.254 47 G C 0.116 174.978 174.900 -0.064 0.000 0.982 47 G CA 1.022 46.064 45.100 -0.098 0.000 0.632 47 G HN 1.052 nan 8.290 nan 0.000 0.529 48 K N 0.608 120.974 120.400 -0.056 0.000 2.156 48 K HA 0.471 4.785 4.320 -0.010 0.000 0.254 48 K C 0.291 176.857 176.600 -0.057 0.000 0.950 48 K CA -0.587 55.674 56.287 -0.042 0.000 0.849 48 K CB 1.285 33.770 32.500 -0.026 0.000 1.100 48 K HN 0.401 nan 8.250 nan 0.000 0.434 49 Q N 2.270 122.044 119.800 -0.042 0.000 2.295 49 Q HA 0.261 4.595 4.340 -0.010 0.000 0.259 49 Q C -0.218 175.730 176.000 -0.087 0.000 0.976 49 Q CA -0.291 55.485 55.803 -0.044 0.000 0.923 49 Q CB 0.598 29.330 28.738 -0.010 0.000 1.185 49 Q HN 0.305 nan 8.270 nan 0.000 0.410 50 L N 2.736 123.866 121.223 -0.156 0.000 2.375 50 L HA 0.312 4.646 4.340 -0.010 0.000 0.271 50 L C 0.583 177.475 176.870 0.035 0.000 1.107 50 L CA -0.444 54.241 54.840 -0.257 0.000 0.806 50 L CB 0.390 42.214 42.059 -0.392 0.000 1.146 50 L HN 0.595 nan 8.230 nan 0.000 0.447 51 E N 0.535 120.874 120.200 0.231 0.000 2.195 51 E HA 0.205 4.549 4.350 -0.010 0.000 0.271 51 E C -0.757 175.935 176.600 0.154 0.000 0.923 51 E CA -0.766 55.733 56.400 0.165 0.000 0.790 51 E CB 1.866 31.652 29.700 0.144 0.000 1.155 51 E HN 0.499 nan 8.360 nan 0.000 0.402 52 D N 3.145 123.597 120.400 0.088 0.000 2.149 52 D HA -0.198 4.436 4.640 -0.010 0.000 0.194 52 D C 1.750 178.085 176.300 0.057 0.000 1.001 52 D CA 2.115 56.153 54.000 0.063 0.000 0.849 52 D CB -0.580 40.243 40.800 0.038 0.000 0.939 52 D HN 0.772 nan 8.370 nan 0.000 0.449 53 G N 1.307 110.137 108.800 0.050 0.000 2.453 53 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.215 53 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.215 53 G C 0.866 175.769 174.900 0.005 0.000 1.201 53 G CA 0.230 45.344 45.100 0.024 0.000 0.784 53 G HN 0.144 nan 8.290 nan 0.000 0.545 54 R N 0.931 121.430 120.500 -0.003 0.000 2.734 54 R HA 0.230 4.564 4.340 -0.010 0.000 0.266 54 R C 0.794 177.067 176.300 -0.045 0.000 1.044 54 R CA 0.394 56.427 56.100 -0.112 0.000 1.128 54 R CB -0.137 29.934 30.300 -0.380 0.000 1.010 54 R HN 0.409 nan 8.270 nan 0.000 0.461 55 T N -2.071 112.428 114.554 -0.093 0.000 2.849 55 T HA 0.271 4.615 4.350 -0.010 0.000 0.276 55 T C 1.675 176.393 174.700 0.029 0.000 0.971 55 T CA -0.799 61.290 62.100 -0.019 0.000 0.949 55 T CB 0.661 69.510 68.868 -0.032 0.000 1.093 55 T HN 0.466 nan 8.240 nan 0.000 0.545 56 L N 0.401 121.652 121.223 0.046 0.000 2.141 56 L HA -0.046 4.288 4.340 -0.010 0.000 0.209 56 L C 3.142 180.039 176.870 0.045 0.000 1.094 56 L CA 1.025 55.902 54.840 0.063 0.000 0.763 56 L CB -0.626 41.438 42.059 0.008 0.000 0.908 56 L HN 0.752 nan 8.230 nan 0.000 0.437 57 S N 0.055 115.759 115.700 0.006 0.000 2.343 57 S HA -0.223 4.241 4.470 -0.010 0.000 0.219 57 S C 1.468 176.061 174.600 -0.012 0.000 1.033 57 S CA 1.692 59.892 58.200 -0.000 0.000 1.014 57 S CB -0.453 62.738 63.200 -0.015 0.000 0.915 57 S HN 0.429 nan 8.310 nan 0.000 0.435 58 D N 0.276 120.626 120.400 -0.083 0.000 2.220 58 D HA -0.149 4.485 4.640 -0.010 0.000 0.198 58 D C 1.063 177.245 176.300 -0.197 0.000 1.001 58 D CA 1.351 55.240 54.000 -0.184 0.000 0.875 58 D CB -0.268 40.339 40.800 -0.321 0.000 0.921 58 D HN 0.574 nan 8.370 nan 0.000 0.454 59 Y N -0.262 120.064 120.300 0.044 0.000 2.461 59 Y HA 0.119 4.663 4.550 -0.010 0.000 0.277 59 Y C 0.622 176.595 175.900 0.122 0.000 1.182 59 Y CA -0.362 57.790 58.100 0.087 0.000 1.276 59 Y CB -0.103 38.411 38.460 0.090 0.000 1.087 59 Y HN -0.069 nan 8.280 nan 0.000 0.519 60 N N 1.535 120.350 118.700 0.192 0.000 2.725 60 N HA -0.231 4.503 4.740 -0.010 0.000 0.251 60 N C -0.975 174.638 175.510 0.172 0.000 1.031 60 N CA -0.033 53.113 53.050 0.159 0.000 0.720 60 N CB -0.991 37.594 38.487 0.164 0.000 0.930 60 N HN 0.333 nan 8.380 nan 0.000 0.543 61 I N 1.821 122.430 120.570 0.065 0.000 2.339 61 I HA 0.202 4.366 4.170 -0.010 0.000 0.290 61 I C 0.761 176.835 176.117 -0.072 0.000 0.994 61 I CA -0.577 60.652 61.300 -0.120 0.000 1.191 61 I CB 1.577 39.368 38.000 -0.348 0.000 1.343 61 I HN 0.185 nan 8.210 nan 0.000 0.458 62 Q N 6.099 125.870 119.800 -0.048 0.000 2.852 62 Q HA 0.486 4.820 4.340 -0.010 0.000 0.262 62 Q C -0.851 175.140 176.000 -0.016 0.000 1.051 62 Q CA -1.246 54.550 55.803 -0.013 0.000 0.894 62 Q CB 1.006 29.759 28.738 0.025 0.000 1.381 62 Q HN 0.504 nan 8.270 nan 0.000 0.501 63 K N -0.007 120.399 120.400 0.010 0.000 2.397 63 K HA -0.017 4.297 4.320 -0.010 0.000 0.265 63 K C -0.413 176.227 176.600 0.067 0.000 0.982 63 K CA 0.199 56.505 56.287 0.031 0.000 0.931 63 K CB 0.239 32.760 32.500 0.035 0.000 0.943 63 K HN 0.712 nan 8.250 nan 0.000 0.501 64 E N -0.841 119.442 120.200 0.138 0.000 3.426 64 E HA -0.206 4.138 4.350 -0.010 0.000 0.291 64 E C -0.888 175.799 176.600 0.146 0.000 0.898 64 E CA 1.406 57.947 56.400 0.234 0.000 0.970 64 E CB -1.322 28.452 29.700 0.123 0.000 1.489 64 E HN 0.593 nan 8.360 nan 0.000 0.461 65 S N 0.673 116.418 115.700 0.075 0.000 2.544 65 S HA 0.107 4.571 4.470 -0.010 0.000 0.290 65 S C 0.235 174.860 174.600 0.042 0.000 1.276 65 S CA 0.335 58.540 58.200 0.009 0.000 1.075 65 S CB 0.842 63.879 63.200 -0.272 0.000 0.849 65 S HN 0.156 nan 8.310 nan 0.000 0.494 66 T N 5.062 119.670 114.554 0.089 0.000 2.743 66 T HA 0.367 4.712 4.350 -0.010 0.000 0.293 66 T C -0.062 174.626 174.700 -0.020 0.000 0.945 66 T CA -0.298 61.816 62.100 0.023 0.000 1.030 66 T CB 0.029 68.851 68.868 -0.076 0.000 0.912 66 T HN 0.350 nan 8.240 nan 0.000 0.483 67 L N 4.838 126.016 121.223 -0.075 0.000 2.282 67 L HA 0.393 4.727 4.340 -0.010 0.000 0.288 67 L C 0.479 177.286 176.870 -0.105 0.000 1.033 67 L CA -0.943 53.869 54.840 -0.047 0.000 0.807 67 L CB 0.829 42.856 42.059 -0.054 0.000 1.209 67 L HN 0.554 nan 8.230 nan 0.000 0.423 68 H N 4.220 123.349 119.070 0.098 0.000 2.580 68 H HA 0.301 4.851 4.556 -0.010 0.000 0.322 68 H C -0.740 174.609 175.328 0.034 0.000 1.082 68 H CA -0.509 55.574 56.048 0.058 0.000 1.383 68 H CB 2.264 32.054 29.762 0.046 0.000 1.450 68 H HN 0.228 nan 8.280 nan 0.000 0.505 69 L N 5.078 126.381 121.223 0.134 0.000 2.342 69 L HA 0.230 4.564 4.340 -0.010 0.000 0.276 69 L C -0.683 176.224 176.870 0.061 0.000 0.997 69 L CA -0.819 54.065 54.840 0.074 0.000 0.838 69 L CB 1.060 43.145 42.059 0.042 0.000 1.224 69 L HN 0.367 nan 8.230 nan 0.000 0.416 70 V N 3.336 123.277 119.914 0.045 0.000 2.435 70 V HA 0.574 4.688 4.120 -0.010 0.000 0.290 70 V C -0.140 175.965 176.094 0.018 0.000 1.030 70 V CA -0.903 61.414 62.300 0.028 0.000 0.881 70 V CB 1.555 33.390 31.823 0.019 0.000 0.983 70 V HN 0.502 nan 8.190 nan 0.000 0.445 71 L N 4.865 126.096 121.223 0.013 0.000 2.349 71 L HA 0.496 4.830 4.340 -0.010 0.000 0.275 71 L C 1.024 177.896 176.870 0.004 0.000 1.115 71 L CA 0.254 55.098 54.840 0.007 0.000 0.820 71 L CB 0.750 42.812 42.059 0.004 0.000 1.135 71 L HN 0.800 nan 8.230 nan 0.000 0.445 72 R N 2.730 123.231 120.500 0.001 0.000 2.726 72 R HA 0.162 4.496 4.340 -0.010 0.000 0.272 72 R C 0.935 177.233 176.300 -0.003 0.000 1.097 72 R CA -0.486 55.614 56.100 -0.001 0.000 1.198 72 R CB 0.505 30.803 30.300 -0.002 0.000 1.114 72 R HN 0.509 nan 8.270 nan 0.000 0.550 73 L N 0.916 122.137 121.223 -0.003 0.000 2.591 73 L HA 0.084 4.418 4.340 -0.010 0.000 0.228 73 L C 0.706 177.570 176.870 -0.010 0.000 1.133 73 L CA 0.463 55.300 54.840 -0.005 0.000 0.880 73 L CB -0.302 41.755 42.059 -0.002 0.000 1.033 73 L HN 0.507 nan 8.230 nan 0.000 0.450 74 R N -1.540 118.953 120.500 -0.012 0.000 2.634 74 R HA 0.494 4.828 4.340 -0.010 0.000 0.263 74 R C -0.404 175.885 176.300 -0.019 0.000 1.060 74 R CA -0.488 55.600 56.100 -0.019 0.000 0.898 74 R CB 0.480 30.769 30.300 -0.017 0.000 1.253 74 R HN -0.118 nan 8.270 nan 0.000 0.461 75 G N 0.114 108.899 108.800 -0.026 0.000 2.489 75 G HA2 0.353 4.307 3.960 -0.010 0.000 0.271 75 G HA3 0.353 4.307 3.960 -0.010 0.000 0.271 75 G C 0.708 175.594 174.900 -0.023 0.000 1.427 75 G CA -0.244 44.842 45.100 -0.024 0.000 1.057 75 G HN 0.643 nan 8.290 nan 0.000 0.532 76 G N -1.206 107.581 108.800 -0.021 0.000 2.411 76 G HA2 0.117 4.071 3.960 -0.010 0.000 0.213 76 G HA3 0.117 4.071 3.960 -0.010 0.000 0.213 76 G C 0.824 175.710 174.900 -0.024 0.000 1.166 76 G CA 0.290 45.380 45.100 -0.017 0.000 0.802 76 G HN 0.474 nan 8.290 nan 0.000 0.533 77 M N 1.827 121.404 119.600 -0.038 0.000 2.238 77 M HA 0.420 4.894 4.480 -0.010 0.000 0.350 77 M C -1.134 175.113 176.300 -0.090 0.000 1.138 77 M CA -0.650 54.619 55.300 -0.051 0.000 1.040 77 M CB 1.609 34.180 32.600 -0.049 0.000 1.639 77 M HN 0.237 nan 8.290 nan 0.000 0.451 78 Q N 6.335 126.062 119.800 -0.122 0.000 2.421 78 Q HA 0.681 5.015 4.340 -0.010 0.000 0.280 78 Q C -1.479 174.312 176.000 -0.349 0.000 1.085 78 Q CA -0.828 54.833 55.803 -0.236 0.000 0.807 78 Q CB 2.424 31.000 28.738 -0.269 0.000 1.405 78 Q HN 0.970 nan 8.270 nan 0.000 0.419 79 I N -2.643 117.635 120.570 -0.486 0.000 3.294 79 I HA 0.784 4.948 4.170 -0.010 0.000 0.311 79 I C -1.239 174.374 176.117 -0.840 0.000 1.111 79 I CA -1.474 59.533 61.300 -0.489 0.000 0.976 79 I CB 1.960 39.833 38.000 -0.213 0.000 1.260 79 I HN 0.457 nan 8.210 nan 0.000 0.474 80 F N 1.434 121.354 119.950 -0.050 0.000 2.556 80 F HA 0.609 5.131 4.527 -0.008 0.000 0.314 80 F C -0.272 175.486 175.800 -0.070 0.000 1.106 80 F CA -1.062 56.907 58.000 -0.051 0.000 0.911 80 F CB 2.181 41.153 39.000 -0.046 0.000 1.190 80 F HN 0.346 nan 8.300 nan 0.000 0.448 81 V N 0.419 120.382 119.914 0.081 0.000 2.347 81 V HA 0.504 4.618 4.120 -0.010 0.000 0.280 81 V C -0.411 175.681 176.094 -0.005 0.000 1.021 81 V CA -1.029 61.280 62.300 0.015 0.000 0.847 81 V CB 1.282 33.107 31.823 0.005 0.000 0.990 81 V HN 0.815 nan 8.190 nan 0.000 0.444 82 K N 4.559 124.896 120.400 -0.105 0.000 2.292 82 K HA 0.324 4.638 4.320 -0.010 0.000 0.290 82 K C 0.675 177.264 176.600 -0.018 0.000 1.083 82 K CA -0.042 56.187 56.287 -0.098 0.000 0.918 82 K CB 0.477 32.839 32.500 -0.229 0.000 1.089 82 K HN 1.060 nan 8.250 nan 0.000 0.473 83 T N 1.069 115.630 114.554 0.011 0.000 2.856 83 T HA 0.060 4.404 4.350 -0.010 0.000 0.306 83 T C 1.658 176.383 174.700 0.041 0.000 1.062 83 T CA -0.519 61.597 62.100 0.027 0.000 1.083 83 T CB 0.593 69.475 68.868 0.023 0.000 0.984 83 T HN 0.589 nan 8.240 nan 0.000 0.542 84 L N 1.647 122.896 121.223 0.043 0.000 2.197 84 L HA -0.138 4.196 4.340 -0.010 0.000 0.215 84 L C 3.108 180.000 176.870 0.038 0.000 1.095 84 L CA 1.949 56.816 54.840 0.045 0.000 0.764 84 L CB -1.061 41.019 42.059 0.034 0.000 0.897 84 L HN 1.048 nan 8.230 nan 0.000 0.436 85 T N -4.207 110.366 114.554 0.031 0.000 3.054 85 T HA 0.220 4.564 4.350 -0.010 0.000 0.259 85 T C 1.518 176.234 174.700 0.026 0.000 1.092 85 T CA 0.736 62.851 62.100 0.025 0.000 1.121 85 T CB 0.616 69.495 68.868 0.019 0.000 0.912 85 T HN 0.493 nan 8.240 nan 0.000 0.489 86 G N 1.164 109.983 108.800 0.031 0.000 2.218 86 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.216 86 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.216 86 G C 0.066 174.975 174.900 0.015 0.000 0.994 86 G CA 0.045 45.161 45.100 0.027 0.000 0.637 86 G HN 0.878 nan 8.290 nan 0.000 0.505 87 K N 2.388 122.798 120.400 0.016 0.000 2.419 87 K HA 0.454 4.768 4.320 -0.010 0.000 0.282 87 K C -0.052 176.561 176.600 0.020 0.000 1.056 87 K CA 0.787 57.084 56.287 0.017 0.000 1.035 87 K CB 0.079 32.590 32.500 0.018 0.000 0.921 87 K HN 0.117 nan 8.250 nan 0.000 0.472 88 T N 6.587 121.155 114.554 0.024 0.000 2.749 88 T HA 0.390 4.734 4.350 -0.010 0.000 0.287 88 T C 0.171 174.929 174.700 0.096 0.000 0.970 88 T CA -0.731 61.398 62.100 0.049 0.000 0.980 88 T CB 0.055 68.935 68.868 0.019 0.000 0.924 88 T HN 0.662 nan 8.240 nan 0.000 0.456 89 I N 0.354 120.985 120.570 0.102 0.000 2.607 89 I HA 0.805 4.969 4.170 -0.010 0.000 0.305 89 I C -0.000 176.182 176.117 0.109 0.000 0.995 89 I CA -0.614 60.739 61.300 0.089 0.000 1.148 89 I CB 2.077 40.098 38.000 0.036 0.000 1.323 89 I HN 0.458 nan 8.210 nan 0.000 0.461 90 T N 4.990 119.570 114.554 0.043 0.000 2.888 90 T HA 0.704 5.048 4.350 -0.010 0.000 0.284 90 T C -0.927 173.665 174.700 -0.181 0.000 1.017 90 T CA -0.422 61.596 62.100 -0.136 0.000 1.022 90 T CB 1.104 69.920 68.868 -0.086 0.000 1.013 90 T HN 0.506 nan 8.240 nan 0.000 0.465 91 L N 2.978 124.022 121.223 -0.300 0.000 2.388 91 L HA 0.662 4.996 4.340 -0.010 0.000 0.264 91 L C -0.607 176.138 176.870 -0.210 0.000 0.998 91 L CA -0.683 54.037 54.840 -0.199 0.000 0.817 91 L CB 2.272 44.229 42.059 -0.169 0.000 1.338 91 L HN 0.615 nan 8.230 nan 0.000 0.414 92 E N 1.045 121.163 120.200 -0.136 0.000 2.166 92 E HA 0.714 5.058 4.350 -0.010 0.000 0.275 92 E C -1.210 175.333 176.600 -0.096 0.000 0.941 92 E CA -0.224 56.109 56.400 -0.112 0.000 0.784 92 E CB 1.456 31.110 29.700 -0.077 0.000 1.115 92 E HN 0.392 nan 8.360 nan 0.000 0.399 93 V N -0.217 119.641 119.914 -0.093 0.000 3.232 93 V HA 0.662 4.776 4.120 -0.010 0.000 0.303 93 V C -0.784 175.271 176.094 -0.064 0.000 1.311 93 V CA -0.951 61.302 62.300 -0.079 0.000 1.061 93 V CB 2.112 33.879 31.823 -0.093 0.000 1.085 93 V HN 0.598 nan 8.190 nan 0.000 0.447 94 E N 1.223 121.390 120.200 -0.055 0.000 2.256 94 E HA 0.507 4.851 4.350 -0.010 0.000 0.267 94 E C -2.699 173.871 176.600 -0.050 0.000 0.892 94 E CA -2.272 54.100 56.400 -0.046 0.000 0.775 94 E CB 2.616 32.293 29.700 -0.038 0.000 1.207 94 E HN 0.604 nan 8.360 nan 0.000 0.420 95 P HA -0.030 nan 4.420 nan 0.000 0.262 95 P C 0.078 177.350 177.300 -0.047 0.000 1.647 95 P CA 0.621 63.694 63.100 -0.046 0.000 0.865 95 P CB -0.197 31.482 31.700 -0.035 0.000 1.834 96 S N -3.181 112.490 115.700 -0.049 0.000 2.456 96 S HA 0.053 4.517 4.470 -0.010 0.000 0.282 96 S C 0.289 174.860 174.600 -0.049 0.000 1.057 96 S CA -0.388 57.783 58.200 -0.047 0.000 1.321 96 S CB -0.444 62.734 63.200 -0.037 0.000 1.117 96 S HN -0.052 nan 8.310 nan 0.000 0.584 97 D N 4.243 124.615 120.400 -0.047 0.000 2.531 97 D HA 0.199 4.833 4.640 -0.010 0.000 0.239 97 D C 0.602 176.875 176.300 -0.045 0.000 1.144 97 D CA 1.107 55.081 54.000 -0.043 0.000 0.869 97 D CB 1.320 42.093 40.800 -0.044 0.000 1.160 97 D HN 0.642 nan 8.370 nan 0.000 0.484 98 T N -0.324 114.207 114.554 -0.037 0.000 2.899 98 T HA 0.148 4.492 4.350 -0.010 0.000 0.295 98 T C 1.684 176.376 174.700 -0.012 0.000 1.033 98 T CA -0.797 61.282 62.100 -0.034 0.000 1.084 98 T CB 0.848 69.700 68.868 -0.027 0.000 0.979 98 T HN 0.109 nan 8.240 nan 0.000 0.532 99 I N 1.150 121.726 120.570 0.010 0.000 2.399 99 I HA -0.110 4.054 4.170 -0.010 0.000 0.254 99 I C 2.587 178.719 176.117 0.026 0.000 1.146 99 I CA 1.493 62.818 61.300 0.042 0.000 1.412 99 I CB -0.765 37.300 38.000 0.108 0.000 1.076 99 I HN 0.961 nan 8.210 nan 0.000 0.432 100 E N 0.760 120.969 120.200 0.016 0.000 2.051 100 E HA -0.266 4.078 4.350 -0.010 0.000 0.192 100 E C 1.891 178.492 176.600 0.001 0.000 0.991 100 E CA 1.845 58.251 56.400 0.010 0.000 0.799 100 E CB -0.152 29.552 29.700 0.006 0.000 0.748 100 E HN 0.620 nan 8.360 nan 0.000 0.449 101 N N -0.259 118.438 118.700 -0.006 0.000 2.223 101 N HA -0.156 4.578 4.740 -0.010 0.000 0.185 101 N C 1.765 177.266 175.510 -0.015 0.000 1.016 101 N CA 1.385 54.428 53.050 -0.013 0.000 0.863 101 N CB 0.061 38.537 38.487 -0.020 0.000 0.983 101 N HN 0.026 nan 8.380 nan 0.000 0.429 102 V N 1.142 121.049 119.914 -0.012 0.000 2.453 102 V HA -0.171 3.943 4.120 -0.010 0.000 0.247 102 V C 1.978 178.066 176.094 -0.010 0.000 1.048 102 V CA 1.486 63.776 62.300 -0.017 0.000 1.049 102 V CB -0.418 31.398 31.823 -0.013 0.000 0.672 102 V HN 0.279 nan 8.190 nan 0.000 0.457 103 K N 0.825 121.226 120.400 0.001 0.000 2.001 103 K HA -0.051 4.263 4.320 -0.010 0.000 0.208 103 K C 2.442 179.041 176.600 -0.001 0.000 1.048 103 K CA 1.391 57.681 56.287 0.004 0.000 0.932 103 K CB -0.557 31.951 32.500 0.012 0.000 0.715 103 K HN 0.409 nan 8.250 nan 0.000 0.437 104 A N 2.266 125.084 122.820 -0.003 0.000 1.903 104 A HA -0.292 4.022 4.320 -0.010 0.000 0.219 104 A C 1.987 179.565 177.584 -0.010 0.000 1.191 104 A CA 2.073 54.107 52.037 -0.006 0.000 0.638 104 A CB -0.542 18.453 19.000 -0.008 0.000 0.823 104 A HN 0.247 nan 8.150 nan 0.000 0.451 105 K N -0.757 119.634 120.400 -0.015 0.000 2.152 105 K HA -0.064 4.250 4.320 -0.010 0.000 0.206 105 K C 1.729 178.318 176.600 -0.018 0.000 1.048 105 K CA 1.559 57.834 56.287 -0.021 0.000 0.933 105 K CB -0.319 32.161 32.500 -0.033 0.000 0.721 105 K HN 0.627 nan 8.250 nan 0.000 0.447 106 I N 0.512 121.074 120.570 -0.013 0.000 2.500 106 I HA -0.220 3.944 4.170 -0.010 0.000 0.252 106 I C 2.673 178.788 176.117 -0.003 0.000 1.142 106 I CA 0.849 62.144 61.300 -0.008 0.000 1.451 106 I CB -0.203 37.795 38.000 -0.002 0.000 1.093 106 I HN 0.248 nan 8.210 nan 0.000 0.430 107 Q N 1.184 120.983 119.800 -0.002 0.000 2.124 107 Q HA -0.235 4.099 4.340 -0.010 0.000 0.202 107 Q C 1.570 177.569 176.000 -0.002 0.000 0.977 107 Q CA 1.762 57.565 55.803 -0.000 0.000 0.850 107 Q CB 0.114 28.852 28.738 0.000 0.000 0.901 107 Q HN 0.433 nan 8.270 nan 0.000 0.429 108 D N 0.520 120.917 120.400 -0.005 0.000 2.078 108 D HA -0.137 4.497 4.640 -0.010 0.000 0.193 108 D C 1.706 178.003 176.300 -0.005 0.000 0.990 108 D CA 1.315 55.311 54.000 -0.006 0.000 0.827 108 D CB -0.039 40.755 40.800 -0.010 0.000 0.975 108 D HN 0.231 nan 8.370 nan 0.000 0.451 109 K N -0.033 120.364 120.400 -0.006 0.000 2.103 109 K HA -0.038 4.276 4.320 -0.010 0.000 0.204 109 K C 1.769 178.370 176.600 0.001 0.000 1.052 109 K CA 0.760 57.045 56.287 -0.004 0.000 0.945 109 K CB 0.311 32.807 32.500 -0.007 0.000 0.722 109 K HN 0.032 nan 8.250 nan 0.000 0.443 110 E N -1.298 118.902 120.200 0.002 0.000 2.372 110 E HA 0.054 4.398 4.350 -0.010 0.000 0.201 110 E C 1.016 177.619 176.600 0.005 0.000 0.938 110 E CA 0.700 57.103 56.400 0.005 0.000 0.944 110 E CB 1.160 30.864 29.700 0.007 0.000 0.937 110 E HN 0.394 nan 8.360 nan 0.000 0.495 111 G N 1.955 110.758 108.800 0.004 0.000 2.141 111 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.242 111 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.242 111 G C 0.286 175.189 174.900 0.006 0.000 0.982 111 G CA 0.286 45.388 45.100 0.004 0.000 0.662 111 G HN 0.212 nan 8.290 nan 0.000 0.527 112 I N 2.241 122.815 120.570 0.007 0.000 2.379 112 I HA 0.266 4.430 4.170 -0.010 0.000 0.290 112 I C -1.799 174.323 176.117 0.008 0.000 1.063 112 I CA -2.131 59.175 61.300 0.009 0.000 1.351 112 I CB 1.064 39.070 38.000 0.011 0.000 1.410 112 I HN -0.128 nan 8.210 nan 0.000 0.505 113 P HA 0.073 nan 4.420 nan 0.000 0.268 113 P C -2.065 175.240 177.300 0.009 0.000 1.204 113 P CA -1.046 62.058 63.100 0.007 0.000 0.768 113 P CB 0.195 31.899 31.700 0.007 0.000 0.842 114 P HA -0.200 nan 4.420 nan 0.000 0.216 114 P C 0.798 178.106 177.300 0.013 0.000 1.150 114 P CA 1.482 64.589 63.100 0.011 0.000 0.837 114 P CB -0.261 31.445 31.700 0.009 0.000 0.786 115 D N -0.832 119.575 120.400 0.011 0.000 2.351 115 D HA -0.180 4.454 4.640 -0.010 0.000 0.216 115 D C 1.180 177.487 176.300 0.013 0.000 0.968 115 D CA 1.040 55.048 54.000 0.012 0.000 0.899 115 D CB -1.109 39.697 40.800 0.010 0.000 0.907 115 D HN 0.286 nan 8.370 nan 0.000 0.514 116 Q N -0.451 119.357 119.800 0.013 0.000 2.175 116 Q HA 0.199 4.533 4.340 -0.010 0.000 0.225 116 Q C -0.314 175.697 176.000 0.017 0.000 0.837 116 Q CA -0.182 55.629 55.803 0.014 0.000 1.032 116 Q CB 0.671 29.417 28.738 0.012 0.000 1.137 116 Q HN 0.391 nan 8.270 nan 0.000 0.483 117 Q N 0.816 120.627 119.800 0.019 0.000 2.309 117 Q HA 0.535 4.869 4.340 -0.010 0.000 0.264 117 Q C -0.817 175.199 176.000 0.027 0.000 1.008 117 Q CA -0.486 55.331 55.803 0.024 0.000 0.853 117 Q CB 2.516 31.268 28.738 0.023 0.000 1.314 117 Q HN 0.006 nan 8.270 nan 0.000 0.448 118 R N 2.574 123.093 120.500 0.032 0.000 2.532 118 R HA 0.521 4.855 4.340 -0.010 0.000 0.297 118 R C -1.706 174.622 176.300 0.046 0.000 0.984 118 R CA -0.433 55.688 56.100 0.034 0.000 0.884 118 R CB 0.974 31.290 30.300 0.027 0.000 1.182 118 R HN 0.585 nan 8.270 nan 0.000 0.442 119 L N 6.099 127.350 121.223 0.048 0.000 2.325 119 L HA 0.553 4.887 4.340 -0.010 0.000 0.281 119 L C -0.970 175.938 176.870 0.063 0.000 1.004 119 L CA -0.812 54.067 54.840 0.066 0.000 0.823 119 L CB 1.854 43.951 42.059 0.063 0.000 1.236 119 L HN 0.534 nan 8.230 nan 0.000 0.415 120 I N 3.063 123.697 120.570 0.107 0.000 2.509 120 I HA 0.384 4.548 4.170 -0.010 0.000 0.293 120 I C -0.883 175.374 176.117 0.232 0.000 1.020 120 I CA -0.356 61.002 61.300 0.098 0.000 1.088 120 I CB 2.031 40.054 38.000 0.039 0.000 1.267 120 I HN 0.297 nan 8.210 nan 0.000 0.430 121 F N 6.504 126.456 119.950 0.004 0.000 2.434 121 F HA 0.726 5.250 4.527 -0.005 0.000 0.367 121 F C 0.554 176.364 175.800 0.018 0.000 1.093 121 F CA -1.218 56.812 58.000 0.049 0.000 1.085 121 F CB 0.654 39.670 39.000 0.026 0.000 1.322 121 F HN 0.757 nan 8.300 nan 0.000 0.452 122 A N 4.215 126.901 122.820 -0.223 0.000 2.136 122 A HA 0.254 4.568 4.320 -0.010 0.000 0.274 122 A C 1.191 178.630 177.584 -0.241 0.000 1.388 122 A CA 1.206 53.060 52.037 -0.305 0.000 0.741 122 A CB -2.055 16.657 19.000 -0.480 0.000 1.173 122 A HN 2.718 nan 8.150 nan 0.000 0.329 123 G N -0.088 108.618 108.800 -0.158 0.000 2.939 123 G HA2 0.181 4.135 3.960 -0.010 0.000 0.278 123 G HA3 0.181 4.135 3.960 -0.010 0.000 0.278 123 G C 0.087 174.916 174.900 -0.118 0.000 1.487 123 G CA 0.625 45.652 45.100 -0.121 0.000 0.935 123 G HN 2.551 nan 8.290 nan 0.000 0.553 124 K N -0.842 119.496 120.400 -0.103 0.000 6.004 124 K HA -0.145 4.169 4.320 -0.010 0.000 0.832 124 K C 0.181 176.688 176.600 -0.156 0.000 1.898 124 K CA 0.955 57.163 56.287 -0.133 0.000 1.619 124 K CB -0.561 31.838 32.500 -0.168 0.000 2.304 124 K HN 1.012 nan 8.250 nan 0.000 0.279 125 Q N 4.989 124.719 119.800 -0.115 0.000 2.293 125 Q HA 0.248 4.582 4.340 -0.010 0.000 0.263 125 Q C -0.244 175.676 176.000 -0.134 0.000 1.002 125 Q CA -0.465 55.285 55.803 -0.089 0.000 0.910 125 Q CB 0.537 29.252 28.738 -0.038 0.000 1.185 125 Q HN 0.418 nan 8.270 nan 0.000 0.401 126 L N 3.424 124.564 121.223 -0.138 0.000 2.350 126 L HA 0.383 4.717 4.340 -0.010 0.000 0.275 126 L C 0.085 177.023 176.870 0.114 0.000 1.099 126 L CA -0.644 54.131 54.840 -0.108 0.000 0.808 126 L CB 0.725 42.767 42.059 -0.027 0.000 1.149 126 L HN 0.510 nan 8.230 nan 0.000 0.442 127 E N 1.017 121.376 120.200 0.265 0.000 2.207 127 E HA 0.158 4.502 4.350 -0.010 0.000 0.270 127 E C -0.066 176.620 176.600 0.142 0.000 0.927 127 E CA -0.691 55.811 56.400 0.171 0.000 0.799 127 E CB 1.618 31.405 29.700 0.145 0.000 1.172 127 E HN 0.453 nan 8.360 nan 0.000 0.404 128 D N 1.782 122.231 120.400 0.082 0.000 2.220 128 D HA -0.163 4.471 4.640 -0.010 0.000 0.198 128 D C 1.581 177.898 176.300 0.029 0.000 1.001 128 D CA 1.758 55.788 54.000 0.050 0.000 0.875 128 D CB -0.059 40.761 40.800 0.034 0.000 0.921 128 D HN 0.692 nan 8.370 nan 0.000 0.454 129 G N -0.428 108.388 108.800 0.027 0.000 2.623 129 G HA2 -0.085 3.869 3.960 -0.010 0.000 0.214 129 G HA3 -0.085 3.869 3.960 -0.010 0.000 0.214 129 G C 0.857 175.734 174.900 -0.038 0.000 1.138 129 G CA -0.084 45.016 45.100 -0.001 0.000 0.794 129 G HN 0.140 nan 8.290 nan 0.000 0.535 130 R N -0.029 120.435 120.500 -0.060 0.000 2.607 130 R HA 0.514 4.848 4.340 -0.010 0.000 0.261 130 R C -0.044 176.136 176.300 -0.199 0.000 1.051 130 R CA -0.189 55.790 56.100 -0.202 0.000 1.110 130 R CB 0.669 30.690 30.300 -0.465 0.000 1.158 130 R HN 0.185 nan 8.270 nan 0.000 0.543 131 T N -2.401 111.989 114.554 -0.273 0.000 2.940 131 T HA 0.314 4.658 4.350 -0.010 0.000 0.288 131 T C 1.576 176.153 174.700 -0.205 0.000 1.033 131 T CA -0.932 61.061 62.100 -0.178 0.000 1.033 131 T CB 0.951 69.741 68.868 -0.130 0.000 1.079 131 T HN 0.458 nan 8.240 nan 0.000 0.496 132 L N 1.187 122.351 121.223 -0.099 0.000 2.042 132 L HA -0.076 4.258 4.340 -0.010 0.000 0.210 132 L C 3.067 179.901 176.870 -0.061 0.000 1.076 132 L CA 1.476 56.282 54.840 -0.057 0.000 0.749 132 L CB -0.937 41.079 42.059 -0.072 0.000 0.893 132 L HN 0.797 nan 8.230 nan 0.000 0.432 133 S N -0.484 115.171 115.700 -0.076 0.000 2.399 133 S HA -0.182 4.282 4.470 -0.010 0.000 0.231 133 S C 1.586 176.149 174.600 -0.061 0.000 1.022 133 S CA 1.213 59.383 58.200 -0.051 0.000 0.983 133 S CB -0.267 62.904 63.200 -0.048 0.000 0.803 133 S HN 0.407 nan 8.310 nan 0.000 0.480 134 D N 0.315 120.623 120.400 -0.154 0.000 2.116 134 D HA -0.122 4.512 4.640 -0.010 0.000 0.193 134 D C 1.071 177.304 176.300 -0.112 0.000 0.998 134 D CA 1.368 55.240 54.000 -0.213 0.000 0.836 134 D CB -0.372 40.170 40.800 -0.429 0.000 0.951 134 D HN 0.629 nan 8.370 nan 0.000 0.449 135 Y N 0.206 120.533 120.300 0.045 0.000 2.471 135 Y HA 0.042 4.587 4.550 -0.008 0.000 0.286 135 Y C 0.716 176.699 175.900 0.139 0.000 1.188 135 Y CA -0.445 57.715 58.100 0.100 0.000 1.286 135 Y CB -0.105 38.431 38.460 0.127 0.000 1.072 135 Y HN -0.063 nan 8.280 nan 0.000 0.517 136 N N 1.605 120.416 118.700 0.186 0.000 2.727 136 N HA -0.230 4.504 4.740 -0.010 0.000 0.251 136 N C -0.891 174.723 175.510 0.174 0.000 1.040 136 N CA 0.248 53.389 53.050 0.153 0.000 0.712 136 N CB -1.138 37.448 38.487 0.165 0.000 0.912 136 N HN 0.395 nan 8.380 nan 0.000 0.545 137 I N 2.040 122.631 120.570 0.036 0.000 2.325 137 I HA 0.119 4.283 4.170 -0.010 0.000 0.291 137 I C 0.835 176.894 176.117 -0.096 0.000 1.019 137 I CA -0.423 60.765 61.300 -0.187 0.000 1.302 137 I CB 1.290 39.069 38.000 -0.368 0.000 1.401 137 I HN 0.083 nan 8.210 nan 0.000 0.485 138 Q N 5.634 125.403 119.800 -0.051 0.000 2.180 138 Q HA 0.328 4.662 4.340 -0.010 0.000 0.241 138 Q C -0.391 175.596 176.000 -0.020 0.000 0.970 138 Q CA -1.036 54.768 55.803 0.002 0.000 0.919 138 Q CB 1.074 29.852 28.738 0.066 0.000 1.222 138 Q HN 0.516 nan 8.270 nan 0.000 0.482 139 K N -0.107 120.293 120.400 -0.001 0.000 2.494 139 K HA -0.038 4.276 4.320 -0.010 0.000 0.273 139 K C -0.229 176.414 176.600 0.073 0.000 0.970 139 K CA 0.185 56.478 56.287 0.010 0.000 0.963 139 K CB 0.333 32.842 32.500 0.015 0.000 0.913 139 K HN 0.584 nan 8.250 nan 0.000 0.502 140 E N -0.815 119.467 120.200 0.136 0.000 3.799 140 E HA -0.206 4.138 4.350 -0.010 0.000 0.320 140 E C -0.922 175.847 176.600 0.282 0.000 0.760 140 E CA 1.442 58.021 56.400 0.299 0.000 1.153 140 E CB -1.234 28.586 29.700 0.199 0.000 1.589 140 E HN 0.638 nan 8.360 nan 0.000 0.448 141 S N -0.014 115.795 115.700 0.182 0.000 2.576 141 S HA 0.317 4.781 4.470 -0.010 0.000 0.276 141 S C 0.159 174.901 174.600 0.236 0.000 1.339 141 S CA 0.271 58.581 58.200 0.184 0.000 1.039 141 S CB 1.538 64.683 63.200 -0.092 0.000 0.902 141 S HN 0.247 nan 8.310 nan 0.000 0.516 142 T N 3.870 118.605 114.554 0.301 0.000 2.792 142 T HA 0.572 4.916 4.350 -0.010 0.000 0.280 142 T C -0.541 174.301 174.700 0.236 0.000 0.990 142 T CA -0.783 61.453 62.100 0.226 0.000 0.960 142 T CB -0.034 68.899 68.868 0.109 0.000 0.939 142 T HN 0.413 nan 8.240 nan 0.000 0.439 143 L N 4.825 126.107 121.223 0.099 0.000 2.375 143 L HA 0.597 4.931 4.340 -0.010 0.000 0.268 143 L C 0.371 177.194 176.870 -0.078 0.000 1.058 143 L CA -1.211 53.707 54.840 0.129 0.000 0.803 143 L CB 1.160 43.265 42.059 0.077 0.000 1.212 143 L HN 0.603 nan 8.230 nan 0.000 0.451 144 H N 2.016 121.150 119.070 0.107 0.000 2.489 144 H HA 0.372 4.923 4.556 -0.008 0.000 0.343 144 H C -1.099 174.259 175.328 0.051 0.000 1.086 144 H CA -0.794 55.295 56.048 0.069 0.000 1.198 144 H CB 2.981 32.775 29.762 0.053 0.000 1.490 144 H HN 0.213 nan 8.280 nan 0.000 0.504 145 L N 4.316 125.616 121.223 0.128 0.000 2.272 145 L HA 0.330 4.664 4.340 -0.010 0.000 0.289 145 L C -0.725 176.190 176.870 0.075 0.000 1.032 145 L CA -0.342 54.547 54.840 0.081 0.000 0.810 145 L CB 0.846 42.934 42.059 0.049 0.000 1.205 145 L HN 0.341 nan 8.230 nan 0.000 0.422 146 V N 0.000 119.950 119.914 0.059 0.000 2.409 146 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 146 V CA 0.000 62.326 62.300 0.043 0.000 1.235 146 V CB 0.000 31.844 31.823 0.035 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556