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 1u63_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDREALLQAV KEARELAKPR NFTQSFEFIA TLKEIDXRKP ENRIKTEVVL DATA SEQUENCE PHGRGKEAKI AVIGTGDLAK QAEELGLTVI RKEEIEELGK NKRKLRKIAK DATA SEQUENCE AHDFFIAQAD LXPLIGRYXG VILGPRGKXP KPVPANANIK PLVERLKKTV DATA SEQUENCE VINTRDKPYF QVLVGNEKXT DEQIVDNIEA VLNVVAKKYE KGLYHIKDAY DATA SEQUENCE VKLTXGPAVK VKKE 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 D N 1.549 121.965 120.400 0.027 0.000 2.615 2 D HA 0.178 4.809 4.640 -0.015 0.000 0.236 2 D C 1.094 177.417 176.300 0.039 0.000 1.233 2 D CA -0.133 53.888 54.000 0.034 0.000 0.829 2 D CB 0.587 41.416 40.800 0.047 0.000 1.024 2 D HN 0.328 nan 8.370 nan 0.000 0.490 3 R N 1.359 121.876 120.500 0.029 0.000 2.061 3 R HA -0.196 4.135 4.340 -0.015 0.000 0.230 3 R C 2.017 178.333 176.300 0.027 0.000 1.140 3 R CA 1.446 57.562 56.100 0.027 0.000 0.940 3 R CB -0.058 30.252 30.300 0.016 0.000 0.839 3 R HN -0.034 nan 8.270 nan 0.000 0.429 4 E N 0.673 120.885 120.200 0.020 0.000 2.147 4 E HA -0.207 4.133 4.350 -0.015 0.000 0.199 4 E C 1.494 178.109 176.600 0.025 0.000 1.005 4 E CA 1.816 58.227 56.400 0.019 0.000 0.810 4 E CB -0.381 29.328 29.700 0.014 0.000 0.736 4 E HN 0.473 nan 8.360 nan 0.000 0.460 5 A N 0.892 123.729 122.820 0.028 0.000 1.827 5 A HA -0.180 4.131 4.320 -0.015 0.000 0.215 5 A C 2.340 179.950 177.584 0.044 0.000 1.212 5 A CA 1.918 53.974 52.037 0.031 0.000 0.624 5 A CB -1.190 17.830 19.000 0.033 0.000 0.853 5 A HN 0.340 nan 8.150 nan 0.000 0.450 6 L N -0.763 120.498 121.223 0.063 0.000 2.137 6 L HA -0.229 4.102 4.340 -0.015 0.000 0.213 6 L C 2.655 179.573 176.870 0.080 0.000 1.085 6 L CA 1.535 56.431 54.840 0.092 0.000 0.760 6 L CB -0.902 41.231 42.059 0.123 0.000 0.893 6 L HN 0.510 nan 8.230 nan 0.000 0.434 7 L N -0.099 121.156 121.223 0.054 0.000 2.027 7 L HA -0.247 4.083 4.340 -0.015 0.000 0.206 7 L C 2.807 179.706 176.870 0.048 0.000 1.074 7 L CA 1.422 56.286 54.840 0.041 0.000 0.745 7 L CB -0.194 41.879 42.059 0.023 0.000 0.898 7 L HN 0.239 nan 8.230 nan 0.000 0.433 8 Q N 0.216 120.040 119.800 0.041 0.000 2.079 8 Q HA -0.152 4.179 4.340 -0.015 0.000 0.200 8 Q C 2.083 178.113 176.000 0.049 0.000 0.974 8 Q CA 2.077 57.903 55.803 0.038 0.000 0.840 8 Q CB -0.543 28.211 28.738 0.026 0.000 0.898 8 Q HN 0.555 nan 8.270 nan 0.000 0.430 9 A N -0.516 122.337 122.820 0.055 0.000 1.986 9 A HA -0.142 4.168 4.320 -0.015 0.000 0.220 9 A C 2.160 179.801 177.584 0.096 0.000 1.171 9 A CA 1.883 53.958 52.037 0.064 0.000 0.640 9 A CB -0.518 18.523 19.000 0.068 0.000 0.811 9 A HN 0.281 nan 8.150 nan 0.000 0.451 10 V N -0.510 119.477 119.914 0.121 0.000 3.125 10 V HA -0.091 4.020 4.120 -0.015 0.000 0.249 10 V C 2.112 178.304 176.094 0.163 0.000 1.113 10 V CA 1.447 63.858 62.300 0.185 0.000 1.106 10 V CB -0.287 31.674 31.823 0.230 0.000 0.768 10 V HN 0.538 nan 8.190 nan 0.000 0.468 11 K N 0.509 120.971 120.400 0.103 0.000 2.147 11 K HA -0.228 4.082 4.320 -0.015 0.000 0.205 11 K C 2.000 178.644 176.600 0.074 0.000 1.049 11 K CA 1.610 57.947 56.287 0.083 0.000 0.936 11 K CB -0.070 32.461 32.500 0.052 0.000 0.722 11 K HN 0.505 nan 8.250 nan 0.000 0.446 12 E N 0.989 121.228 120.200 0.065 0.000 2.150 12 E HA -0.138 4.202 4.350 -0.015 0.000 0.193 12 E C 1.742 178.367 176.600 0.041 0.000 0.985 12 E CA 0.877 57.304 56.400 0.046 0.000 0.814 12 E CB 0.044 29.767 29.700 0.038 0.000 0.752 12 E HN 0.343 nan 8.360 nan 0.000 0.466 13 A N 0.688 123.540 122.820 0.053 0.000 2.169 13 A HA 0.001 4.312 4.320 -0.015 0.000 0.212 13 A C 1.979 179.549 177.584 -0.024 0.000 1.153 13 A CA 0.489 52.528 52.037 0.003 0.000 0.756 13 A CB -0.227 18.761 19.000 -0.021 0.000 0.813 13 A HN 0.138 nan 8.150 nan 0.000 0.471 14 R N -0.320 120.215 120.500 0.059 0.000 2.090 14 R HA -0.123 4.207 4.340 -0.015 0.000 0.228 14 R C 1.790 178.109 176.300 0.031 0.000 1.110 14 R CA 1.787 57.935 56.100 0.080 0.000 0.973 14 R CB -0.012 30.380 30.300 0.153 0.000 0.869 14 R HN 0.372 nan 8.270 nan 0.000 0.440 15 E N -0.219 119.997 120.200 0.027 0.000 2.431 15 E HA -0.028 4.313 4.350 -0.015 0.000 0.200 15 E C 1.258 177.861 176.600 0.005 0.000 0.995 15 E CA 0.054 56.464 56.400 0.016 0.000 0.915 15 E CB -0.015 29.697 29.700 0.021 0.000 0.930 15 E HN 0.258 nan 8.360 nan 0.000 0.496 16 L N 0.353 121.576 121.223 0.001 0.000 2.633 16 L HA 0.256 4.587 4.340 -0.015 0.000 0.235 16 L C 0.148 177.008 176.870 -0.017 0.000 1.163 16 L CA 0.714 55.552 54.840 -0.005 0.000 0.859 16 L CB -0.567 41.490 42.059 -0.003 0.000 0.973 16 L HN 0.127 nan 8.230 nan 0.000 0.451 17 A N -0.901 121.903 122.820 -0.027 0.000 2.401 17 A HA 0.616 4.927 4.320 -0.015 0.000 0.310 17 A C -0.320 177.254 177.584 -0.016 0.000 1.075 17 A CA -0.877 51.139 52.037 -0.035 0.000 0.746 17 A CB 0.964 19.917 19.000 -0.079 0.000 1.277 17 A HN -0.082 nan 8.150 nan 0.000 0.425 18 K N 2.019 122.417 120.400 -0.004 0.000 2.295 18 K HA 0.318 4.628 4.320 -0.015 0.000 0.270 18 K C -2.206 174.406 176.600 0.020 0.000 1.011 18 K CA -1.577 54.718 56.287 0.013 0.000 0.953 18 K CB 0.216 32.730 32.500 0.024 0.000 0.956 18 K HN 0.596 nan 8.250 nan 0.000 0.477 19 P HA 0.200 nan 4.420 nan 0.000 0.273 19 P C -0.285 177.056 177.300 0.069 0.000 1.250 19 P CA -0.222 62.898 63.100 0.033 0.000 0.793 19 P CB 0.900 32.619 31.700 0.032 0.000 1.011 20 R N 0.223 120.780 120.500 0.094 0.000 2.781 20 R HA 0.268 4.599 4.340 -0.015 0.000 0.269 20 R C 0.322 176.782 176.300 0.267 0.000 1.025 20 R CA -0.731 55.502 56.100 0.220 0.000 0.914 20 R CB 0.920 31.464 30.300 0.406 0.000 1.236 20 R HN 0.447 nan 8.270 nan 0.000 0.465 21 N N 1.633 120.529 118.700 0.327 0.000 2.509 21 N HA 0.140 4.871 4.740 -0.015 0.000 0.239 21 N C -0.278 175.460 175.510 0.381 0.000 1.215 21 N CA 0.355 53.545 53.050 0.233 0.000 0.882 21 N CB -0.156 38.383 38.487 0.086 0.000 1.189 21 N HN 0.370 nan 8.380 nan 0.000 0.490 22 F N -2.881 117.079 119.950 0.015 0.000 3.593 22 F HA 0.187 4.704 4.527 -0.016 0.000 0.323 22 F C -1.430 174.386 175.800 0.026 0.000 1.006 22 F CA -1.464 56.548 58.000 0.019 0.000 0.812 22 F CB 0.683 39.694 39.000 0.017 0.000 1.650 22 F HN -0.183 nan 8.300 nan 0.000 0.449 23 T N 0.066 114.282 114.554 -0.564 0.000 2.771 23 T HA 0.599 4.940 4.350 -0.015 0.000 0.281 23 T C -0.960 173.266 174.700 -0.789 0.000 0.982 23 T CA -0.653 61.108 62.100 -0.565 0.000 0.978 23 T CB 1.660 70.407 68.868 -0.202 0.000 0.930 23 T HN 0.645 nan 8.240 nan 0.000 0.447 24 Q N 2.012 121.469 119.800 -0.571 0.000 2.299 24 Q HA 0.542 4.873 4.340 -0.015 0.000 0.246 24 Q C 0.154 176.110 176.000 -0.074 0.000 0.935 24 Q CA -0.461 55.127 55.803 -0.357 0.000 0.887 24 Q CB 1.057 29.643 28.738 -0.253 0.000 1.223 24 Q HN 0.908 nan 8.270 nan 0.000 0.439 25 S N 0.559 116.262 115.700 0.005 0.000 2.501 25 S HA 0.659 5.119 4.470 -0.015 0.000 0.301 25 S C -0.843 173.890 174.600 0.222 0.000 1.096 25 S CA -0.845 57.454 58.200 0.165 0.000 1.063 25 S CB 0.643 63.909 63.200 0.110 0.000 1.042 25 S HN 0.329 nan 8.310 nan 0.000 0.494 26 F N 1.751 121.712 119.950 0.019 0.000 2.396 26 F HA 0.435 4.953 4.527 -0.015 0.000 0.343 26 F C 0.854 176.704 175.800 0.082 0.000 1.104 26 F CA -0.811 57.219 58.000 0.050 0.000 1.161 26 F CB 0.842 39.873 39.000 0.052 0.000 1.146 26 F HN 0.702 nan 8.300 nan 0.000 0.522 27 E N 2.443 122.790 120.200 0.244 0.000 2.288 27 E HA 0.556 4.897 4.350 -0.015 0.000 0.268 27 E C -1.712 175.077 176.600 0.315 0.000 0.885 27 E CA -0.910 55.630 56.400 0.233 0.000 0.767 27 E CB 2.486 32.273 29.700 0.144 0.000 1.220 27 E HN 0.449 nan 8.360 nan 0.000 0.427 28 F N 2.520 122.568 119.950 0.163 0.000 2.482 28 F HA 0.582 5.101 4.527 -0.014 0.000 0.331 28 F C -1.361 174.555 175.800 0.193 0.000 1.115 28 F CA -0.838 57.273 58.000 0.184 0.000 0.955 28 F CB 0.799 39.921 39.000 0.204 0.000 1.136 28 F HN 0.414 nan 8.300 nan 0.000 0.452 29 I N 5.252 125.731 120.570 -0.151 0.000 2.603 29 I HA 0.749 4.910 4.170 -0.015 0.000 0.300 29 I C -0.649 175.231 176.117 -0.395 0.000 1.017 29 I CA -1.146 60.094 61.300 -0.101 0.000 1.098 29 I CB 1.967 39.915 38.000 -0.086 0.000 1.279 29 I HN 0.740 nan 8.210 nan 0.000 0.437 30 A N 2.693 125.297 122.820 -0.360 0.000 2.374 30 A HA 0.749 5.060 4.320 -0.015 0.000 0.305 30 A C -0.442 176.984 177.584 -0.263 0.000 1.053 30 A CA -0.563 51.168 52.037 -0.510 0.000 0.726 30 A CB 1.263 19.605 19.000 -1.097 0.000 1.229 30 A HN 0.709 nan 8.150 nan 0.000 0.431 31 T N 1.813 116.295 114.554 -0.120 0.000 2.770 31 T HA 0.581 4.922 4.350 -0.015 0.000 0.297 31 T C 0.341 175.032 174.700 -0.015 0.000 0.997 31 T CA -0.473 61.617 62.100 -0.017 0.000 0.949 31 T CB 0.307 69.192 68.868 0.027 0.000 0.941 31 T HN 0.488 nan 8.240 nan 0.000 0.457 32 L N 2.222 123.461 121.223 0.026 0.000 2.371 32 L HA 0.308 4.638 4.340 -0.015 0.000 0.234 32 L C 1.149 178.092 176.870 0.122 0.000 1.230 32 L CA 0.030 54.931 54.840 0.103 0.000 0.825 32 L CB 0.321 42.459 42.059 0.131 0.000 1.157 32 L HN 0.714 nan 8.230 nan 0.000 0.565 33 K N -0.688 119.863 120.400 0.251 0.000 1.908 33 K HA 0.206 4.517 4.320 -0.015 0.000 0.286 33 K C -0.706 175.924 176.600 0.050 0.000 0.951 33 K CA -0.771 55.494 56.287 -0.037 0.000 0.966 33 K CB 0.315 32.494 32.500 -0.535 0.000 3.230 33 K HN 0.417 nan 8.250 nan 0.000 1.118 34 E N 1.826 121.877 120.200 -0.249 0.000 2.328 34 E HA 0.087 4.428 4.350 -0.015 0.000 0.265 34 E C -0.801 175.947 176.600 0.247 0.000 1.057 34 E CA 0.225 56.613 56.400 -0.019 0.000 0.916 34 E CB 0.077 29.713 29.700 -0.108 0.000 0.993 34 E HN 0.386 nan 8.360 nan 0.000 0.446 35 I N 1.716 122.376 120.570 0.151 0.000 3.637 35 I HA 0.570 4.730 4.170 -0.015 0.000 0.304 35 I C -0.809 175.338 176.117 0.050 0.000 1.222 35 I CA -0.829 60.534 61.300 0.106 0.000 1.170 35 I CB 0.476 38.531 38.000 0.092 0.000 1.234 35 I HN 0.355 nan 8.210 nan 0.000 0.419 39 K N 2.456 122.855 120.400 -0.002 0.000 2.110 39 K HA 0.289 4.600 4.320 -0.015 0.000 0.263 39 K C -1.616 174.978 176.600 -0.010 0.000 0.975 39 K CA -2.411 53.869 56.287 -0.011 0.000 0.895 39 K CB 0.721 33.205 32.500 -0.026 0.000 1.060 39 K HN -0.235 nan 8.250 nan 0.000 0.448 40 P HA -0.213 nan 4.420 nan 0.000 0.220 40 P C -0.452 176.841 177.300 -0.011 0.000 1.144 40 P CA 0.771 63.867 63.100 -0.006 0.000 0.800 40 P CB -0.071 31.626 31.700 -0.006 0.000 0.772 41 E N 2.542 122.727 120.200 -0.025 0.000 2.829 41 E HA -0.170 4.171 4.350 -0.015 0.000 0.264 41 E C -0.139 176.450 176.600 -0.018 0.000 0.922 41 E CA -0.240 56.136 56.400 -0.040 0.000 0.960 41 E CB -0.984 28.673 29.700 -0.072 0.000 0.918 41 E HN 0.318 nan 8.360 nan 0.000 0.497 42 N N 3.569 122.263 118.700 -0.010 0.000 1.722 42 N HA -0.244 4.487 4.740 -0.015 0.000 0.342 42 N C -0.008 175.509 175.510 0.012 0.000 1.252 42 N CA 0.570 53.623 53.050 0.005 0.000 0.780 42 N CB 0.435 38.930 38.487 0.013 0.000 0.999 42 N HN 0.615 nan 8.380 nan 0.000 0.513 43 R N 1.934 122.445 120.500 0.019 0.000 2.476 43 R HA 0.250 4.580 4.340 -0.015 0.000 0.276 43 R C -0.104 176.217 176.300 0.035 0.000 0.941 43 R CA -0.416 55.703 56.100 0.032 0.000 1.088 43 R CB -0.098 30.217 30.300 0.026 0.000 1.216 43 R HN 0.799 nan 8.270 nan 0.000 0.533 44 I N 1.954 122.534 120.570 0.018 0.000 8.182 44 I HA -0.304 3.857 4.170 -0.015 0.000 0.126 44 I C 0.465 176.566 176.117 -0.026 0.000 1.835 44 I CA 0.688 61.982 61.300 -0.010 0.000 2.072 44 I CB -0.561 37.427 38.000 -0.020 0.000 3.753 44 I HN 0.182 nan 8.210 nan 0.000 0.180 45 K N 3.067 123.454 120.400 -0.022 0.000 2.520 45 K HA 0.169 4.480 4.320 -0.015 0.000 0.206 45 K C 0.608 177.199 176.600 -0.015 0.000 1.122 45 K CA 0.072 56.349 56.287 -0.016 0.000 1.045 45 K CB 0.810 33.308 32.500 -0.002 0.000 0.932 45 K HN 0.645 nan 8.250 nan 0.000 0.571 46 T N 0.668 115.205 114.554 -0.028 0.000 2.754 46 T HA 0.157 4.498 4.350 -0.015 0.000 0.286 46 T C -0.801 173.881 174.700 -0.031 0.000 0.997 46 T CA 0.003 62.087 62.100 -0.026 0.000 0.982 46 T CB 0.730 69.579 68.868 -0.031 0.000 1.027 46 T HN 0.233 nan 8.240 nan 0.000 0.529 47 E N 0.247 120.433 120.200 -0.025 0.000 2.275 47 E HA 0.626 4.967 4.350 -0.015 0.000 0.270 47 E C -1.598 174.980 176.600 -0.037 0.000 0.882 47 E CA -0.717 55.673 56.400 -0.018 0.000 0.758 47 E CB 2.304 32.004 29.700 0.001 0.000 1.195 47 E HN 0.275 nan 8.360 nan 0.000 0.419 48 V N 2.946 122.836 119.914 -0.041 0.000 2.577 48 V HA 0.240 4.351 4.120 -0.015 0.000 0.303 48 V C -0.338 175.735 176.094 -0.036 0.000 1.042 48 V CA -0.965 61.309 62.300 -0.042 0.000 0.872 48 V CB 2.156 33.953 31.823 -0.045 0.000 0.998 48 V HN 0.586 nan 8.190 nan 0.000 0.423 49 V N 6.128 126.019 119.914 -0.039 0.000 2.814 49 V HA 0.026 4.136 4.120 -0.015 0.000 0.307 49 V C 0.361 176.445 176.094 -0.018 0.000 1.089 49 V CA 0.279 62.560 62.300 -0.032 0.000 1.212 49 V CB 0.578 32.377 31.823 -0.039 0.000 0.912 49 V HN 0.597 nan 8.190 nan 0.000 0.497 50 L N 7.261 128.481 121.223 -0.004 0.000 2.255 50 L HA 0.273 4.604 4.340 -0.015 0.000 0.289 50 L C -1.236 175.648 176.870 0.024 0.000 1.046 50 L CA -1.629 53.218 54.840 0.011 0.000 0.816 50 L CB 1.803 43.874 42.059 0.021 0.000 1.197 50 L HN 0.514 nan 8.230 nan 0.000 0.427 51 P HA -0.239 nan 4.420 nan 0.000 0.214 51 P C 0.959 178.270 177.300 0.018 0.000 1.164 51 P CA 1.807 64.932 63.100 0.042 0.000 0.942 51 P CB 0.097 31.877 31.700 0.134 0.000 0.791 52 H N -1.987 117.064 119.070 -0.031 0.000 2.553 52 H HA 0.208 4.756 4.556 -0.014 0.000 0.265 52 H C 1.407 176.719 175.328 -0.027 0.000 0.964 52 H CA 0.337 56.366 56.048 -0.031 0.000 1.156 52 H CB -0.086 29.652 29.762 -0.040 0.000 1.411 52 H HN 0.195 nan 8.280 nan 0.000 0.558 53 G N 1.855 110.715 108.800 0.100 0.000 2.575 53 G HA2 -0.337 3.614 3.960 -0.015 0.000 0.267 53 G HA3 -0.337 3.614 3.960 -0.015 0.000 0.267 53 G C 0.122 175.047 174.900 0.043 0.000 1.264 53 G CA 0.107 45.240 45.100 0.054 0.000 0.935 53 G HN 0.406 nan 8.290 nan 0.000 0.568 54 R N -0.559 119.966 120.500 0.040 0.000 2.527 54 R HA 0.580 4.911 4.340 -0.015 0.000 0.236 54 R C 1.719 178.034 176.300 0.027 0.000 1.257 54 R CA -0.223 55.898 56.100 0.034 0.000 1.088 54 R CB 0.082 30.413 30.300 0.051 0.000 1.396 54 R HN 0.898 nan 8.270 nan 0.000 0.571 55 G N -0.330 108.485 108.800 0.025 0.000 3.044 55 G HA2 0.002 3.952 3.960 -0.015 0.000 0.223 55 G HA3 0.002 3.952 3.960 -0.015 0.000 0.223 55 G C 0.057 174.975 174.900 0.029 0.000 1.123 55 G CA 0.057 45.168 45.100 0.019 0.000 0.765 55 G HN 0.065 nan 8.290 nan 0.000 0.546 56 K N 2.186 122.610 120.400 0.039 0.000 2.483 56 K HA 0.240 4.551 4.320 -0.015 0.000 0.256 56 K C 0.008 176.641 176.600 0.055 0.000 0.961 56 K CA -0.788 55.527 56.287 0.047 0.000 0.873 56 K CB 1.060 33.592 32.500 0.053 0.000 1.107 56 K HN 0.547 nan 8.250 nan 0.000 0.432 57 E N 2.656 122.888 120.200 0.053 0.000 2.465 57 E HA 0.221 4.561 4.350 -0.015 0.000 0.260 57 E C -0.091 176.559 176.600 0.084 0.000 0.980 57 E CA -0.302 56.134 56.400 0.060 0.000 0.927 57 E CB 0.547 30.276 29.700 0.048 0.000 0.934 57 E HN 0.487 nan 8.360 nan 0.000 0.459 58 A N 3.302 126.190 122.820 0.113 0.000 2.482 58 A HA 0.077 4.388 4.320 -0.015 0.000 0.249 58 A C -0.026 177.649 177.584 0.152 0.000 1.114 58 A CA 0.103 52.238 52.037 0.162 0.000 0.797 58 A CB 0.243 19.413 19.000 0.282 0.000 1.067 58 A HN 0.579 nan 8.150 nan 0.000 0.514 59 K N -0.136 120.370 120.400 0.176 0.000 2.376 59 K HA 0.700 5.010 4.320 -0.015 0.000 0.257 59 K C -0.982 175.727 176.600 0.183 0.000 0.939 59 K CA -0.011 56.384 56.287 0.180 0.000 0.809 59 K CB 1.152 33.791 32.500 0.231 0.000 1.121 59 K HN 0.544 nan 8.250 nan 0.000 0.425 60 I N 1.508 122.114 120.570 0.060 0.000 2.797 60 I HA 0.786 4.947 4.170 -0.015 0.000 0.307 60 I C -0.472 175.433 176.117 -0.352 0.000 1.033 60 I CA -1.228 60.037 61.300 -0.059 0.000 1.071 60 I CB 2.167 40.162 38.000 -0.008 0.000 1.255 60 I HN 0.610 nan 8.210 nan 0.000 0.445 61 A N 3.148 125.646 122.820 -0.537 0.000 2.587 61 A HA 0.860 5.171 4.320 -0.015 0.000 0.293 61 A C -1.204 176.110 177.584 -0.451 0.000 1.087 61 A CA -0.583 51.049 52.037 -0.675 0.000 0.692 61 A CB 1.987 20.290 19.000 -1.163 0.000 1.291 61 A HN 0.628 nan 8.150 nan 0.000 0.407 62 V N -1.252 118.486 119.914 -0.293 0.000 2.876 62 V HA 0.881 4.992 4.120 -0.015 0.000 0.312 62 V C -1.243 174.796 176.094 -0.092 0.000 1.085 62 V CA -0.836 61.375 62.300 -0.149 0.000 0.945 62 V CB 1.511 33.275 31.823 -0.098 0.000 1.017 62 V HN 0.650 nan 8.190 nan 0.000 0.428 63 I N 3.599 124.153 120.570 -0.026 0.000 2.382 63 I HA 0.974 5.135 4.170 -0.015 0.000 0.286 63 I C 0.704 176.820 176.117 -0.002 0.000 1.002 63 I CA 0.563 61.865 61.300 0.004 0.000 1.135 63 I CB 1.171 39.204 38.000 0.055 0.000 1.288 63 I HN 1.255 nan 8.210 nan 0.000 0.448 64 G N 3.385 112.179 108.800 -0.011 0.000 2.427 64 G HA2 0.656 4.607 3.960 -0.015 0.000 0.306 64 G HA3 0.656 4.607 3.960 -0.015 0.000 0.306 64 G C -1.548 173.342 174.900 -0.016 0.000 1.280 64 G CA -0.608 44.485 45.100 -0.012 0.000 0.837 64 G HN 0.383 nan 8.290 nan 0.000 0.482 65 T N -0.468 114.077 114.554 -0.015 0.000 2.886 65 T HA 0.646 4.986 4.350 -0.015 0.000 0.292 65 T C 1.228 175.919 174.700 -0.016 0.000 1.012 65 T CA 0.640 62.730 62.100 -0.016 0.000 0.982 65 T CB 1.220 70.079 68.868 -0.015 0.000 1.018 65 T HN 2.328 nan 8.240 nan 0.000 0.451 66 G N 3.256 112.047 108.800 -0.016 0.000 2.699 66 G HA2 -0.415 3.536 3.960 -0.015 0.000 0.351 66 G HA3 -0.415 3.536 3.960 -0.015 0.000 0.351 66 G C 0.870 175.761 174.900 -0.016 0.000 1.191 66 G CA 1.219 46.310 45.100 -0.015 0.000 0.953 66 G HN 0.727 nan 8.290 nan 0.000 0.557 67 D N 0.116 120.508 120.400 -0.014 0.000 2.116 67 D HA -0.058 4.573 4.640 -0.015 0.000 0.193 67 D C 2.512 178.802 176.300 -0.017 0.000 0.998 67 D CA 1.528 55.520 54.000 -0.014 0.000 0.836 67 D CB -0.372 40.420 40.800 -0.013 0.000 0.951 67 D HN 0.253 nan 8.370 nan 0.000 0.449 68 L N 0.993 122.206 121.223 -0.017 0.000 2.005 68 L HA -0.022 4.309 4.340 -0.015 0.000 0.207 68 L C 2.095 178.951 176.870 -0.023 0.000 1.072 68 L CA 1.807 56.636 54.840 -0.019 0.000 0.744 68 L CB -0.942 41.108 42.059 -0.016 0.000 0.895 68 L HN -0.014 nan 8.230 nan 0.000 0.433 69 A N -1.367 121.439 122.820 -0.024 0.000 2.178 69 A HA -0.142 4.168 4.320 -0.015 0.000 0.218 69 A C 2.166 179.733 177.584 -0.029 0.000 1.157 69 A CA 1.150 53.169 52.037 -0.029 0.000 0.689 69 A CB -0.495 18.489 19.000 -0.026 0.000 0.787 69 A HN 0.325 nan 8.150 nan 0.000 0.465 70 K N -0.059 120.327 120.400 -0.024 0.000 2.186 70 K HA -0.033 4.278 4.320 -0.015 0.000 0.202 70 K C 2.039 178.624 176.600 -0.024 0.000 1.052 70 K CA 1.098 57.372 56.287 -0.022 0.000 0.965 70 K CB -0.329 32.160 32.500 -0.018 0.000 0.746 70 K HN 0.733 nan 8.250 nan 0.000 0.457 71 Q N 0.240 120.025 119.800 -0.025 0.000 2.181 71 Q HA -0.140 4.191 4.340 -0.015 0.000 0.205 71 Q C 1.961 177.942 176.000 -0.030 0.000 0.980 71 Q CA 1.340 57.127 55.803 -0.026 0.000 0.862 71 Q CB -0.338 28.385 28.738 -0.026 0.000 0.905 71 Q HN 0.225 nan 8.270 nan 0.000 0.429 72 A N 2.199 124.997 122.820 -0.037 0.000 1.844 72 A HA -0.299 4.012 4.320 -0.015 0.000 0.214 72 A C 1.949 179.509 177.584 -0.040 0.000 1.217 72 A CA 1.937 53.947 52.037 -0.046 0.000 0.644 72 A CB -0.780 18.186 19.000 -0.057 0.000 0.850 72 A HN 0.331 nan 8.150 nan 0.000 0.456 73 E N -0.250 119.929 120.200 -0.035 0.000 2.108 73 E HA -0.246 4.095 4.350 -0.015 0.000 0.203 73 E C 1.874 178.460 176.600 -0.022 0.000 1.022 73 E CA 1.756 58.139 56.400 -0.028 0.000 0.823 73 E CB -0.368 29.318 29.700 -0.023 0.000 0.744 73 E HN 0.590 nan 8.360 nan 0.000 0.456 74 E N -0.285 119.903 120.200 -0.020 0.000 2.204 74 E HA -0.062 4.279 4.350 -0.015 0.000 0.194 74 E C 1.514 178.104 176.600 -0.017 0.000 0.989 74 E CA 0.280 56.670 56.400 -0.016 0.000 0.824 74 E CB -0.112 29.579 29.700 -0.015 0.000 0.756 74 E HN 0.136 nan 8.360 nan 0.000 0.477 75 L N -0.829 120.381 121.223 -0.022 0.000 2.554 75 L HA 0.186 4.517 4.340 -0.015 0.000 0.226 75 L C 1.233 178.090 176.870 -0.021 0.000 1.137 75 L CA 1.362 56.188 54.840 -0.022 0.000 0.863 75 L CB -0.387 41.655 42.059 -0.028 0.000 0.985 75 L HN 0.256 nan 8.230 nan 0.000 0.451 76 G N -1.063 107.724 108.800 -0.022 0.000 2.159 76 G HA2 -0.263 3.688 3.960 -0.015 0.000 0.256 76 G HA3 -0.263 3.688 3.960 -0.015 0.000 0.256 76 G C 0.165 175.049 174.900 -0.027 0.000 0.977 76 G CA 0.510 45.599 45.100 -0.018 0.000 0.652 76 G HN 0.311 nan 8.290 nan 0.000 0.531 77 L N 0.819 122.015 121.223 -0.046 0.000 2.454 77 L HA 0.676 5.006 4.340 -0.015 0.000 0.256 77 L C 1.164 177.974 176.870 -0.100 0.000 1.136 77 L CA -0.034 54.759 54.840 -0.079 0.000 0.804 77 L CB 0.720 42.718 42.059 -0.100 0.000 1.181 77 L HN 0.082 nan 8.230 nan 0.000 0.469 78 T N 0.718 115.170 114.554 -0.170 0.000 2.922 78 T HA 0.608 4.949 4.350 -0.015 0.000 0.285 78 T C -0.790 173.785 174.700 -0.208 0.000 1.005 78 T CA -0.386 61.608 62.100 -0.177 0.000 1.061 78 T CB 1.509 70.231 68.868 -0.243 0.000 1.007 78 T HN 0.509 nan 8.240 nan 0.000 0.502 79 V N 2.374 122.205 119.914 -0.137 0.000 2.888 79 V HA 0.727 4.838 4.120 -0.015 0.000 0.309 79 V C -1.922 174.129 176.094 -0.073 0.000 1.114 79 V CA -1.050 61.179 62.300 -0.118 0.000 0.940 79 V CB 1.657 33.431 31.823 -0.082 0.000 1.021 79 V HN 0.695 nan 8.190 nan 0.000 0.426 80 I N 5.542 126.075 120.570 -0.063 0.000 2.354 80 I HA 0.613 4.774 4.170 -0.015 0.000 0.286 80 I C 0.268 176.378 176.117 -0.012 0.000 1.007 80 I CA -0.229 61.062 61.300 -0.016 0.000 1.167 80 I CB 1.343 39.354 38.000 0.018 0.000 1.320 80 I HN 0.642 nan 8.210 nan 0.000 0.458 81 R N 4.083 124.578 120.500 -0.009 0.000 2.428 81 R HA 0.311 4.641 4.340 -0.015 0.000 0.294 81 R C 1.285 177.579 176.300 -0.009 0.000 1.000 81 R CA -0.608 55.485 56.100 -0.012 0.000 0.960 81 R CB 1.198 31.490 30.300 -0.014 0.000 1.076 81 R HN 0.631 nan 8.270 nan 0.000 0.475 82 K N 2.385 122.776 120.400 -0.016 0.000 2.126 82 K HA -0.405 3.906 4.320 -0.015 0.000 0.224 82 K C 1.282 177.860 176.600 -0.036 0.000 0.816 82 K CA 2.987 59.257 56.287 -0.028 0.000 0.984 82 K CB -0.235 32.243 32.500 -0.035 0.000 0.652 82 K HN 0.798 nan 8.250 nan 0.000 0.702 83 E N 0.205 120.384 120.200 -0.035 0.000 2.164 83 E HA -0.313 4.028 4.350 -0.015 0.000 0.206 83 E C 1.989 178.581 176.600 -0.014 0.000 1.032 83 E CA 2.118 58.498 56.400 -0.033 0.000 0.832 83 E CB -0.427 29.261 29.700 -0.021 0.000 0.742 83 E HN 0.665 nan 8.360 nan 0.000 0.460 84 E N 0.429 120.630 120.200 0.001 0.000 2.265 84 E HA -0.172 4.169 4.350 -0.015 0.000 0.196 84 E C 1.973 178.596 176.600 0.039 0.000 0.996 84 E CA 0.834 57.247 56.400 0.022 0.000 0.832 84 E CB -0.165 29.549 29.700 0.023 0.000 0.756 84 E HN 0.534 nan 8.360 nan 0.000 0.491 85 I N 0.931 121.516 120.570 0.025 0.000 2.208 85 I HA -0.314 3.846 4.170 -0.015 0.000 0.245 85 I C 2.407 178.583 176.117 0.097 0.000 1.097 85 I CA 1.893 63.225 61.300 0.052 0.000 1.363 85 I CB -0.128 37.878 38.000 0.010 0.000 1.051 85 I HN 0.242 nan 8.210 nan 0.000 0.413 86 E N 0.905 121.129 120.200 0.040 0.000 2.015 86 E HA -0.336 4.005 4.350 -0.015 0.000 0.191 86 E C 2.152 178.856 176.600 0.173 0.000 0.991 86 E CA 1.432 57.930 56.400 0.163 0.000 0.802 86 E CB -0.546 29.175 29.700 0.035 0.000 0.759 86 E HN 0.526 nan 8.360 nan 0.000 0.447 87 E N -0.072 120.183 120.200 0.092 0.000 2.301 87 E HA -0.236 4.105 4.350 -0.015 0.000 0.202 87 E C 1.836 178.482 176.600 0.076 0.000 1.017 87 E CA 0.972 57.416 56.400 0.072 0.000 0.831 87 E CB 0.064 29.792 29.700 0.046 0.000 0.742 87 E HN 0.311 nan 8.360 nan 0.000 0.491 88 L N -0.531 120.748 121.223 0.093 0.000 2.200 88 L HA 0.158 4.489 4.340 -0.015 0.000 0.200 88 L C 2.435 179.359 176.870 0.089 0.000 1.072 88 L CA 1.572 56.464 54.840 0.087 0.000 0.787 88 L CB -0.866 41.250 42.059 0.096 0.000 0.957 88 L HN 0.171 nan 8.230 nan 0.000 0.459 89 G N -1.052 107.826 108.800 0.129 0.000 2.537 89 G HA2 -0.293 3.658 3.960 -0.015 0.000 0.220 89 G HA3 -0.293 3.658 3.960 -0.015 0.000 0.220 89 G C 1.404 176.323 174.900 0.032 0.000 1.111 89 G CA 0.663 45.819 45.100 0.093 0.000 0.748 89 G HN 0.306 nan 8.290 nan 0.000 0.564 90 K N 0.025 120.458 120.400 0.055 0.000 2.726 90 K HA 0.144 4.454 4.320 -0.015 0.000 0.209 90 K C -0.038 176.579 176.600 0.028 0.000 1.082 90 K CA -0.317 55.987 56.287 0.029 0.000 1.081 90 K CB 0.109 32.637 32.500 0.046 0.000 0.830 90 K HN 0.115 nan 8.250 nan 0.000 0.470 91 N N 1.168 119.885 118.700 0.029 0.000 2.820 91 N HA 0.055 4.786 4.740 -0.015 0.000 0.209 91 N C -0.402 175.123 175.510 0.025 0.000 1.406 91 N CA 0.055 53.121 53.050 0.026 0.000 0.916 91 N CB 0.542 39.049 38.487 0.033 0.000 1.532 91 N HN -0.049 nan 8.380 nan 0.000 0.559 92 K N 0.093 120.502 120.400 0.015 0.000 2.160 92 K HA 0.007 4.318 4.320 -0.015 0.000 0.206 92 K C 1.857 178.464 176.600 0.012 0.000 1.047 92 K CA 0.859 57.153 56.287 0.011 0.000 0.930 92 K CB 0.119 32.619 32.500 -0.001 0.000 0.720 92 K HN 0.208 nan 8.250 nan 0.000 0.450 93 R N 0.943 121.449 120.500 0.010 0.000 2.103 93 R HA -0.135 4.196 4.340 -0.015 0.000 0.242 93 R C 1.942 178.252 176.300 0.016 0.000 1.142 93 R CA 1.608 57.713 56.100 0.009 0.000 0.960 93 R CB -0.114 30.190 30.300 0.007 0.000 0.858 93 R HN 0.033 nan 8.270 nan 0.000 0.439 94 K N 0.469 120.884 120.400 0.025 0.000 2.044 94 K HA -0.032 4.278 4.320 -0.015 0.000 0.204 94 K C 1.896 178.526 176.600 0.051 0.000 1.049 94 K CA 0.411 56.719 56.287 0.036 0.000 0.945 94 K CB -0.760 31.765 32.500 0.041 0.000 0.724 94 K HN -0.001 nan 8.250 nan 0.000 0.440 95 L N 1.609 122.862 121.223 0.051 0.000 2.034 95 L HA -0.263 4.068 4.340 -0.015 0.000 0.217 95 L C 1.806 178.707 176.870 0.053 0.000 1.077 95 L CA 1.869 56.747 54.840 0.063 0.000 0.769 95 L CB -0.805 41.282 42.059 0.046 0.000 0.890 95 L HN 0.200 nan 8.230 nan 0.000 0.435 96 R N -0.375 120.140 120.500 0.025 0.000 2.082 96 R HA -0.160 4.171 4.340 -0.015 0.000 0.228 96 R C 2.149 178.458 176.300 0.015 0.000 1.140 96 R CA 1.637 57.741 56.100 0.007 0.000 0.920 96 R CB -0.463 29.835 30.300 -0.004 0.000 0.828 96 R HN 0.364 nan 8.270 nan 0.000 0.430 97 K N 0.605 121.013 120.400 0.013 0.000 2.090 97 K HA -0.252 4.059 4.320 -0.015 0.000 0.218 97 K C 2.123 178.727 176.600 0.007 0.000 1.055 97 K CA 1.758 58.047 56.287 0.003 0.000 0.941 97 K CB -0.521 31.982 32.500 0.006 0.000 0.722 97 K HN 0.154 nan 8.250 nan 0.000 0.458 98 I N 1.226 121.835 120.570 0.065 0.000 2.091 98 I HA -0.334 3.827 4.170 -0.015 0.000 0.240 98 I C 2.612 178.851 176.117 0.204 0.000 1.046 98 I CA 1.869 63.261 61.300 0.153 0.000 1.306 98 I CB -1.311 36.860 38.000 0.285 0.000 1.018 98 I HN 0.262 nan 8.210 nan 0.000 0.404 99 A N 0.907 123.838 122.820 0.185 0.000 1.940 99 A HA -0.255 4.056 4.320 -0.015 0.000 0.219 99 A C 2.224 179.821 177.584 0.022 0.000 1.176 99 A CA 2.153 54.240 52.037 0.084 0.000 0.631 99 A CB -0.654 18.299 19.000 -0.080 0.000 0.814 99 A HN 0.633 nan 8.150 nan 0.000 0.446 100 K N -0.668 119.722 120.400 -0.017 0.000 2.487 100 K HA 0.359 4.670 4.320 -0.015 0.000 0.192 100 K C 1.303 177.858 176.600 -0.074 0.000 1.027 100 K CA 0.949 57.210 56.287 -0.043 0.000 1.054 100 K CB -0.105 32.372 32.500 -0.039 0.000 0.824 100 K HN 0.259 nan 8.250 nan 0.000 0.510 101 A N 0.333 123.066 122.820 -0.146 0.000 2.197 101 A HA 0.159 4.470 4.320 -0.015 0.000 0.210 101 A C -0.357 176.955 177.584 -0.454 0.000 1.180 101 A CA -0.114 51.721 52.037 -0.336 0.000 0.846 101 A CB -0.145 18.555 19.000 -0.499 0.000 0.884 101 A HN 0.468 nan 8.150 nan 0.000 0.487 102 H N -0.419 118.744 119.070 0.155 0.000 2.800 102 H HA 0.243 4.792 4.556 -0.012 0.000 0.322 102 H C -0.303 175.140 175.328 0.191 0.000 0.979 102 H CA -0.839 55.307 56.048 0.164 0.000 1.277 102 H CB 1.369 31.173 29.762 0.069 0.000 1.484 102 H HN 0.140 nan 8.280 nan 0.000 0.512 103 D N 2.432 122.899 120.400 0.111 0.000 2.228 103 D HA -0.139 4.492 4.640 -0.015 0.000 0.203 103 D C -0.212 175.718 176.300 -0.618 0.000 0.988 103 D CA 1.692 55.535 54.000 -0.263 0.000 0.864 103 D CB 0.336 41.007 40.800 -0.214 0.000 0.928 103 D HN 0.238 nan 8.370 nan 0.000 0.469 104 F N -1.630 118.514 119.950 0.323 0.000 2.645 104 F HA 0.393 4.911 4.527 -0.015 0.000 0.310 104 F C -0.754 175.324 175.800 0.464 0.000 1.102 104 F CA -1.028 57.178 58.000 0.344 0.000 0.952 104 F CB 1.486 40.577 39.000 0.151 0.000 1.326 104 F HN -0.387 nan 8.300 nan 0.000 0.456 105 F N 2.659 122.756 119.950 0.245 0.000 2.569 105 F HA 0.699 5.221 4.527 -0.009 0.000 0.312 105 F C -0.444 175.410 175.800 0.091 0.000 1.109 105 F CA -1.478 56.594 58.000 0.120 0.000 0.919 105 F CB 1.967 41.018 39.000 0.086 0.000 1.211 105 F HN 0.240 nan 8.300 nan 0.000 0.446 106 I N 1.211 121.868 120.570 0.146 0.000 2.466 106 I HA 0.909 5.069 4.170 -0.015 0.000 0.289 106 I C -0.731 175.424 176.117 0.064 0.000 1.026 106 I CA -1.009 60.343 61.300 0.086 0.000 1.078 106 I CB 1.702 39.717 38.000 0.026 0.000 1.249 106 I HN 0.578 nan 8.210 nan 0.000 0.429 107 A N 4.586 127.448 122.820 0.070 0.000 2.340 107 A HA 0.433 4.744 4.320 -0.015 0.000 0.331 107 A C -0.108 177.493 177.584 0.028 0.000 1.140 107 A CA -0.687 51.382 52.037 0.054 0.000 0.801 107 A CB 1.438 20.482 19.000 0.072 0.000 1.234 107 A HN 0.831 nan 8.150 nan 0.000 0.469 108 Q N 2.097 121.908 119.800 0.018 0.000 2.546 108 Q HA 0.306 4.636 4.340 -0.015 0.000 0.237 108 Q C 1.279 177.286 176.000 0.012 0.000 1.333 108 Q CA 0.405 56.213 55.803 0.008 0.000 0.877 108 Q CB -0.286 28.453 28.738 0.002 0.000 1.629 108 Q HN 1.041 nan 8.270 nan 0.000 0.549 109 A N 3.970 126.798 122.820 0.014 0.000 1.853 109 A HA -0.350 3.961 4.320 -0.015 0.000 0.255 109 A C 1.492 179.084 177.584 0.013 0.000 2.273 109 A CA 2.391 54.437 52.037 0.015 0.000 0.797 109 A CB -1.092 17.914 19.000 0.010 0.000 0.844 109 A HN 0.999 nan 8.150 nan 0.000 0.520 110 D N -1.146 119.258 120.400 0.007 0.000 2.417 110 D HA 0.097 4.728 4.640 -0.015 0.000 0.240 110 D C 0.444 176.746 176.300 0.004 0.000 1.062 110 D CA 0.570 54.572 54.000 0.004 0.000 0.959 110 D CB -0.340 40.460 40.800 -0.000 0.000 0.877 110 D HN 0.321 nan 8.370 nan 0.000 0.528 114 L N -0.328 120.917 121.223 0.037 0.000 2.653 114 L HA 0.246 4.577 4.340 -0.015 0.000 0.230 114 L C 1.987 178.913 176.870 0.092 0.000 1.055 114 L CA 0.214 55.061 54.840 0.012 0.000 0.880 114 L CB 0.194 42.209 42.059 -0.072 0.000 1.195 114 L HN -0.148 nan 8.230 nan 0.000 0.492 115 I N -0.145 120.472 120.570 0.079 0.000 2.094 115 I HA -0.153 4.008 4.170 -0.015 0.000 0.234 115 I C 2.507 178.689 176.117 0.108 0.000 1.063 115 I CA 1.839 63.197 61.300 0.097 0.000 1.328 115 I CB -1.809 36.236 38.000 0.074 0.000 1.058 115 I HN 0.317 nan 8.210 nan 0.000 0.400 116 G N 0.486 109.334 108.800 0.080 0.000 2.469 116 G HA2 -0.337 3.614 3.960 -0.015 0.000 0.219 116 G HA3 -0.337 3.614 3.960 -0.015 0.000 0.219 116 G C 1.908 176.854 174.900 0.076 0.000 1.150 116 G CA 1.277 46.414 45.100 0.062 0.000 0.763 116 G HN 0.299 nan 8.290 nan 0.000 0.561 117 R N -1.218 119.361 120.500 0.131 0.000 2.119 117 R HA 0.169 4.500 4.340 -0.015 0.000 0.222 117 R C 0.438 176.828 176.300 0.150 0.000 1.088 117 R CA 0.354 56.546 56.100 0.154 0.000 0.984 117 R CB -0.224 30.232 30.300 0.260 0.000 0.884 117 R HN 0.459 nan 8.270 nan 0.000 0.447 121 V N 1.202 121.103 119.914 -0.022 0.000 2.284 121 V HA -0.325 3.786 4.120 -0.015 0.000 0.248 121 V C 2.372 178.445 176.094 -0.035 0.000 1.022 121 V CA 2.510 64.792 62.300 -0.030 0.000 1.073 121 V CB -1.273 30.528 31.823 -0.037 0.000 0.713 121 V HN 0.962 nan 8.190 nan 0.000 0.496 122 I N -0.250 120.299 120.570 -0.034 0.000 3.421 122 I HA 0.124 4.285 4.170 -0.015 0.000 0.321 122 I C 1.143 177.225 176.117 -0.058 0.000 1.159 122 I CA 1.309 62.585 61.300 -0.039 0.000 1.207 122 I CB -0.307 37.676 38.000 -0.028 0.000 0.988 122 I HN 0.524 nan 8.210 nan 0.000 0.569 123 L N -1.130 120.050 121.223 -0.071 0.000 2.678 123 L HA 0.515 4.845 4.340 -0.015 0.000 0.187 123 L C 2.144 178.940 176.870 -0.124 0.000 1.073 123 L CA 1.008 55.774 54.840 -0.123 0.000 0.883 123 L CB -0.839 41.141 42.059 -0.130 0.000 1.501 123 L HN 0.100 nan 8.230 nan 0.000 0.488 124 G N 0.962 109.712 108.800 -0.084 0.000 2.587 124 G HA2 -0.187 3.764 3.960 -0.015 0.000 0.217 124 G HA3 -0.187 3.764 3.960 -0.015 0.000 0.217 124 G C -1.388 173.477 174.900 -0.059 0.000 1.240 124 G CA 1.093 46.154 45.100 -0.066 0.000 0.794 124 G HN 0.357 nan 8.290 nan 0.000 0.580 125 P HA 0.229 nan 4.420 nan 0.000 0.249 125 P C 0.303 177.574 177.300 -0.047 0.000 1.686 125 P CA 0.387 63.464 63.100 -0.038 0.000 0.873 125 P CB 0.068 31.752 31.700 -0.028 0.000 1.828 126 R N -0.510 119.950 120.500 -0.066 0.000 2.468 126 R HA 0.209 4.540 4.340 -0.015 0.000 0.352 126 R C 1.061 177.303 176.300 -0.096 0.000 0.858 126 R CA 0.699 56.753 56.100 -0.076 0.000 1.108 126 R CB 0.044 30.291 30.300 -0.088 0.000 1.741 126 R HN 0.261 nan 8.270 nan 0.000 0.504 127 G N 1.976 110.724 108.800 -0.086 0.000 2.184 127 G HA2 -0.289 3.661 3.960 -0.015 0.000 0.264 127 G HA3 -0.289 3.661 3.960 -0.015 0.000 0.264 127 G C -0.123 174.707 174.900 -0.118 0.000 0.975 127 G CA 0.861 45.910 45.100 -0.084 0.000 0.642 127 G HN 0.209 nan 8.290 nan 0.000 0.536 131 K N 2.377 122.862 120.400 0.141 0.000 2.249 131 K HA 0.380 4.690 4.320 -0.015 0.000 0.280 131 K C -2.176 174.461 176.600 0.062 0.000 1.033 131 K CA -1.454 54.883 56.287 0.082 0.000 0.946 131 K CB 1.164 33.700 32.500 0.061 0.000 1.005 131 K HN 0.348 nan 8.250 nan 0.000 0.469 132 P HA 0.048 nan 4.420 nan 0.000 0.271 132 P C -0.692 176.619 177.300 0.018 0.000 1.218 132 P CA -0.260 62.858 63.100 0.030 0.000 0.780 132 P CB 0.828 32.542 31.700 0.023 0.000 0.901 133 V N 4.979 124.901 119.914 0.013 0.000 2.376 133 V HA 0.262 4.372 4.120 -0.015 0.000 0.287 133 V C -2.138 173.957 176.094 0.001 0.000 1.015 133 V CA -2.116 60.186 62.300 0.003 0.000 0.834 133 V CB 1.217 33.040 31.823 -0.000 0.000 1.001 133 V HN 0.502 nan 8.190 nan 0.000 0.428 134 P HA 0.028 nan 4.420 nan 0.000 0.266 134 P C 1.037 178.335 177.300 -0.004 0.000 1.186 134 P CA 0.990 64.089 63.100 -0.002 0.000 0.767 134 P CB 0.623 32.320 31.700 -0.004 0.000 0.820 135 A N 3.844 126.662 122.820 -0.003 0.000 2.262 135 A HA -0.316 3.995 4.320 -0.015 0.000 0.280 135 A C 0.334 177.914 177.584 -0.007 0.000 3.215 135 A CA 2.563 54.597 52.037 -0.005 0.000 1.023 135 A CB -1.907 17.090 19.000 -0.005 0.000 0.585 135 A HN 0.779 nan 8.150 nan 0.000 0.462 136 N N -0.952 117.744 118.700 -0.008 0.000 2.623 136 N HA 0.643 5.374 4.740 -0.015 0.000 0.256 136 N C -0.683 174.821 175.510 -0.010 0.000 1.045 136 N CA 0.625 53.670 53.050 -0.009 0.000 0.863 136 N CB 1.838 40.320 38.487 -0.009 0.000 1.182 136 N HN 0.819 nan 8.380 nan 0.000 0.523 137 A N 1.511 124.324 122.820 -0.011 0.000 2.387 137 A HA 0.690 5.001 4.320 -0.015 0.000 0.298 137 A C -0.726 176.849 177.584 -0.015 0.000 1.165 137 A CA -0.689 51.340 52.037 -0.013 0.000 0.814 137 A CB 1.001 19.994 19.000 -0.012 0.000 1.357 137 A HN 0.511 nan 8.150 nan 0.000 0.443 138 N N -0.195 118.495 118.700 -0.016 0.000 2.438 138 N HA 0.421 5.152 4.740 -0.015 0.000 0.282 138 N C 0.215 175.712 175.510 -0.022 0.000 1.037 138 N CA -0.276 52.763 53.050 -0.018 0.000 0.942 138 N CB 0.780 39.256 38.487 -0.018 0.000 1.136 138 N HN 0.502 nan 8.380 nan 0.000 0.481 139 I N 2.502 123.057 120.570 -0.024 0.000 2.628 139 I HA -0.027 4.134 4.170 -0.015 0.000 0.255 139 I C 1.999 178.097 176.117 -0.031 0.000 1.119 139 I CA 0.229 61.513 61.300 -0.028 0.000 1.448 139 I CB 0.047 38.030 38.000 -0.029 0.000 1.133 139 I HN 0.603 nan 8.210 nan 0.000 0.438 140 K N 1.119 121.501 120.400 -0.029 0.000 2.089 140 K HA -0.197 4.114 4.320 -0.015 0.000 0.210 140 K C -0.658 175.922 176.600 -0.033 0.000 1.048 140 K CA 1.940 58.209 56.287 -0.030 0.000 0.926 140 K CB -1.281 31.204 32.500 -0.025 0.000 0.714 140 K HN 0.303 nan 8.250 nan 0.000 0.448 141 P HA -0.192 nan 4.420 nan 0.000 0.221 141 P C 1.444 178.718 177.300 -0.044 0.000 1.145 141 P CA 1.351 64.430 63.100 -0.035 0.000 0.795 141 P CB 0.076 31.758 31.700 -0.031 0.000 0.775 142 L N -1.243 119.951 121.223 -0.048 0.000 2.296 142 L HA 0.020 4.351 4.340 -0.015 0.000 0.193 142 L C 2.537 179.362 176.870 -0.075 0.000 1.123 142 L CA 0.657 55.458 54.840 -0.065 0.000 0.805 142 L CB -0.903 41.120 42.059 -0.061 0.000 1.004 142 L HN -0.284 nan 8.230 nan 0.000 0.478 143 V N 0.856 120.735 119.914 -0.059 0.000 2.220 143 V HA -0.383 3.728 4.120 -0.015 0.000 0.250 143 V C 2.616 178.683 176.094 -0.046 0.000 1.056 143 V CA 2.487 64.756 62.300 -0.052 0.000 1.016 143 V CB -0.482 31.318 31.823 -0.038 0.000 0.639 143 V HN 0.634 nan 8.190 nan 0.000 0.446 144 E N -0.213 119.964 120.200 -0.038 0.000 2.147 144 E HA -0.287 4.054 4.350 -0.015 0.000 0.199 144 E C 2.236 178.812 176.600 -0.039 0.000 1.005 144 E CA 1.970 58.350 56.400 -0.032 0.000 0.810 144 E CB -0.333 29.349 29.700 -0.030 0.000 0.736 144 E HN 0.495 nan 8.360 nan 0.000 0.460 145 R N -0.901 119.566 120.500 -0.055 0.000 2.092 145 R HA -0.072 4.259 4.340 -0.015 0.000 0.231 145 R C 2.021 178.270 176.300 -0.086 0.000 1.119 145 R CA 1.035 57.095 56.100 -0.067 0.000 0.970 145 R CB -0.220 30.034 30.300 -0.077 0.000 0.864 145 R HN 0.190 nan 8.270 nan 0.000 0.440 146 L N 1.215 122.371 121.223 -0.113 0.000 2.093 146 L HA -0.106 4.225 4.340 -0.015 0.000 0.208 146 L C 1.795 178.647 176.870 -0.031 0.000 1.085 146 L CA 1.580 56.325 54.840 -0.157 0.000 0.755 146 L CB -0.307 41.609 42.059 -0.237 0.000 0.904 146 L HN 0.028 nan 8.230 nan 0.000 0.435 147 K N 0.207 120.611 120.400 0.007 0.000 2.444 147 K HA -0.205 4.106 4.320 -0.015 0.000 0.200 147 K C 1.214 177.847 176.600 0.055 0.000 1.045 147 K CA 1.234 57.551 56.287 0.049 0.000 0.934 147 K CB -0.265 32.252 32.500 0.028 0.000 0.756 147 K HN 0.436 nan 8.250 nan 0.000 0.477 148 K N -0.239 120.177 120.400 0.028 0.000 2.477 148 K HA 0.049 4.360 4.320 -0.015 0.000 0.208 148 K C 0.393 177.011 176.600 0.030 0.000 1.117 148 K CA -0.118 56.188 56.287 0.031 0.000 1.039 148 K CB 1.144 33.649 32.500 0.008 0.000 0.937 148 K HN -0.080 nan 8.250 nan 0.000 0.570 149 T N 0.847 115.409 114.554 0.013 0.000 2.918 149 T HA 0.222 4.563 4.350 -0.015 0.000 0.302 149 T C -0.602 174.172 174.700 0.124 0.000 1.045 149 T CA -0.217 61.880 62.100 -0.004 0.000 1.114 149 T CB 0.879 69.639 68.868 -0.181 0.000 0.965 149 T HN -0.045 nan 8.240 nan 0.000 0.540 150 V N 6.383 126.354 119.914 0.095 0.000 2.638 150 V HA 0.659 4.769 4.120 -0.015 0.000 0.306 150 V C -0.527 175.625 176.094 0.095 0.000 1.052 150 V CA -0.712 61.656 62.300 0.115 0.000 0.885 150 V CB 2.005 33.857 31.823 0.048 0.000 0.999 150 V HN 0.898 nan 8.190 nan 0.000 0.424 151 V N 5.970 125.955 119.914 0.119 0.000 2.686 151 V HA 0.537 4.648 4.120 -0.015 0.000 0.295 151 V C 0.436 176.502 176.094 -0.046 0.000 1.057 151 V CA -0.203 62.137 62.300 0.066 0.000 1.012 151 V CB 1.461 33.335 31.823 0.084 0.000 1.006 151 V HN 0.843 nan 8.190 nan 0.000 0.477 152 I N 2.665 123.176 120.570 -0.098 0.000 2.913 152 I HA 0.300 4.461 4.170 -0.015 0.000 0.334 152 I C 0.212 176.206 176.117 -0.206 0.000 1.449 152 I CA 0.011 61.168 61.300 -0.238 0.000 0.867 152 I CB -0.248 37.550 38.000 -0.337 0.000 1.918 152 I HN 0.870 nan 8.210 nan 0.000 0.556 153 N N 0.450 119.082 118.700 -0.113 0.000 2.508 153 N HA 0.211 4.942 4.740 -0.015 0.000 0.285 153 N C 0.282 175.756 175.510 -0.060 0.000 1.144 153 N CA 0.241 53.249 53.050 -0.069 0.000 0.978 153 N CB 1.909 40.374 38.487 -0.036 0.000 1.180 153 N HN 0.178 nan 8.380 nan 0.000 0.484 154 T N 0.969 115.508 114.554 -0.025 0.000 3.186 154 T HA 0.214 4.555 4.350 -0.015 0.000 0.292 154 T C 0.513 175.218 174.700 0.008 0.000 0.915 154 T CA -0.046 62.041 62.100 -0.023 0.000 0.902 154 T CB 0.057 68.954 68.868 0.048 0.000 1.192 154 T HN 0.821 nan 8.240 nan 0.000 0.563 155 R N 1.182 121.692 120.500 0.017 0.000 3.923 155 R HA -0.151 4.179 4.340 -0.015 0.000 0.435 155 R C -1.273 175.060 176.300 0.055 0.000 0.241 155 R CA 1.588 57.706 56.100 0.031 0.000 1.381 155 R CB -1.219 29.101 30.300 0.033 0.000 1.052 155 R HN 0.562 nan 8.270 nan 0.000 0.540 156 D N 1.849 122.287 120.400 0.063 0.000 2.767 156 D HA 0.255 4.886 4.640 -0.015 0.000 0.241 156 D C -0.660 175.706 176.300 0.109 0.000 1.187 156 D CA -0.102 53.941 54.000 0.073 0.000 0.999 156 D CB 0.429 41.259 40.800 0.050 0.000 1.042 156 D HN 0.177 nan 8.370 nan 0.000 0.510 157 K N 1.148 121.646 120.400 0.163 0.000 2.527 157 K HA 0.335 4.646 4.320 -0.015 0.000 0.260 157 K C -2.754 174.019 176.600 0.288 0.000 0.937 157 K CA -1.677 54.759 56.287 0.249 0.000 0.826 157 K CB 2.229 35.017 32.500 0.480 0.000 1.359 157 K HN -0.051 nan 8.250 nan 0.000 0.434 158 P HA 0.089 nan 4.420 nan 0.000 0.220 158 P C -1.167 176.292 177.300 0.265 0.000 1.778 158 P CA 0.062 63.277 63.100 0.191 0.000 0.912 158 P CB -0.706 31.054 31.700 0.100 0.000 1.861 159 Y N -0.538 119.783 120.300 0.034 0.000 2.702 159 Y HA 0.690 5.231 4.550 -0.014 0.000 0.336 159 Y C -1.852 174.125 175.900 0.129 0.000 1.203 159 Y CA -1.706 56.385 58.100 -0.016 0.000 1.072 159 Y CB 0.918 39.365 38.460 -0.023 0.000 1.327 159 Y HN -0.055 nan 8.280 nan 0.000 0.456 160 F N -0.411 119.512 119.950 -0.045 0.000 2.741 160 F HA 0.806 5.325 4.527 -0.014 0.000 0.313 160 F C -2.237 173.528 175.800 -0.058 0.000 1.153 160 F CA -1.609 56.289 58.000 -0.171 0.000 0.931 160 F CB 1.819 40.798 39.000 -0.035 0.000 1.335 160 F HN 0.666 nan 8.300 nan 0.000 0.460 161 Q N 1.584 121.621 119.800 0.396 0.000 2.309 161 Q HA 0.729 5.060 4.340 -0.015 0.000 0.273 161 Q C -1.507 174.614 176.000 0.202 0.000 1.040 161 Q CA -1.177 54.813 55.803 0.312 0.000 0.834 161 Q CB 3.383 32.189 28.738 0.115 0.000 1.345 161 Q HN 1.020 nan 8.270 nan 0.000 0.414 162 V N -0.888 119.169 119.914 0.240 0.000 3.147 162 V HA 0.658 4.769 4.120 -0.015 0.000 0.306 162 V C -1.515 174.667 176.094 0.148 0.000 1.209 162 V CA -1.054 61.318 62.300 0.119 0.000 1.023 162 V CB 1.821 33.661 31.823 0.029 0.000 1.059 162 V HN 0.684 nan 8.190 nan 0.000 0.435 163 L N 3.032 124.316 121.223 0.100 0.000 2.456 163 L HA 0.793 5.123 4.340 -0.015 0.000 0.257 163 L C 0.794 177.722 176.870 0.096 0.000 1.162 163 L CA 1.158 56.067 54.840 0.114 0.000 0.808 163 L CB 1.824 43.937 42.059 0.090 0.000 1.136 163 L HN 1.375 nan 8.230 nan 0.000 0.466 164 V N -0.455 119.523 119.914 0.107 0.000 3.899 164 V HA 0.802 4.913 4.120 -0.015 0.000 0.397 164 V C -0.042 176.058 176.094 0.010 0.000 1.633 164 V CA 0.323 62.653 62.300 0.050 0.000 1.575 164 V CB -0.423 31.427 31.823 0.045 0.000 1.066 164 V HN 1.162 nan 8.190 nan 0.000 0.504 165 G N 1.185 110.007 108.800 0.036 0.000 2.367 165 G HA2 0.480 4.431 3.960 -0.015 0.000 0.272 165 G HA3 0.480 4.431 3.960 -0.015 0.000 0.272 165 G C -1.757 173.163 174.900 0.033 0.000 1.271 165 G CA 0.038 45.111 45.100 -0.044 0.000 0.893 165 G HN 1.492 nan 8.290 nan 0.000 0.485 166 N N -1.220 117.463 118.700 -0.028 0.000 2.647 166 N HA 0.223 4.953 4.740 -0.015 0.000 0.259 166 N C 0.577 176.123 175.510 0.059 0.000 1.098 166 N CA 0.423 53.525 53.050 0.087 0.000 0.984 166 N CB 1.796 40.305 38.487 0.037 0.000 1.683 166 N HN 0.590 nan 8.380 nan 0.000 0.501 167 E N 1.055 121.400 120.200 0.241 0.000 2.236 167 E HA -0.251 4.090 4.350 -0.015 0.000 0.205 167 E C -0.087 176.553 176.600 0.066 0.000 1.028 167 E CA 1.379 57.930 56.400 0.253 0.000 0.827 167 E CB 0.115 29.882 29.700 0.112 0.000 0.735 167 E HN 0.511 nan 8.360 nan 0.000 0.470 171 D N 2.715 123.025 120.400 -0.150 0.000 2.893 171 D HA -0.342 4.289 4.640 -0.015 0.000 0.426 171 D C 1.342 177.562 176.300 -0.135 0.000 1.026 171 D CA 2.463 56.391 54.000 -0.120 0.000 1.274 171 D CB -0.229 40.540 40.800 -0.052 0.000 1.089 171 D HN 0.709 nan 8.370 nan 0.000 0.470 172 E N 1.224 121.359 120.200 -0.108 0.000 2.086 172 E HA -0.224 4.117 4.350 -0.015 0.000 0.200 172 E C 2.343 178.817 176.600 -0.209 0.000 1.012 172 E CA 1.509 57.839 56.400 -0.116 0.000 0.812 172 E CB -0.430 29.220 29.700 -0.084 0.000 0.743 172 E HN 0.476 nan 8.360 nan 0.000 0.453 173 Q N 0.136 119.764 119.800 -0.287 0.000 2.118 173 Q HA -0.230 4.101 4.340 -0.015 0.000 0.211 173 Q C 2.398 178.147 176.000 -0.419 0.000 0.998 173 Q CA 1.679 57.166 55.803 -0.527 0.000 0.872 173 Q CB -0.447 28.054 28.738 -0.395 0.000 0.925 173 Q HN 0.416 nan 8.270 nan 0.000 0.414 174 I N 0.154 120.550 120.570 -0.291 0.000 2.142 174 I HA -0.273 3.888 4.170 -0.015 0.000 0.240 174 I C 2.325 178.354 176.117 -0.147 0.000 1.078 174 I CA 0.793 61.958 61.300 -0.227 0.000 1.343 174 I CB -0.686 37.146 38.000 -0.280 0.000 1.046 174 I HN 0.025 nan 8.210 nan 0.000 0.405 175 V N 2.288 122.132 119.914 -0.118 0.000 2.248 175 V HA -0.428 3.683 4.120 -0.015 0.000 0.254 175 V C 2.258 178.309 176.094 -0.071 0.000 1.050 175 V CA 2.683 64.945 62.300 -0.063 0.000 1.063 175 V CB -1.484 30.306 31.823 -0.056 0.000 0.688 175 V HN 0.559 nan 8.190 nan 0.000 0.474 176 D N 0.256 120.604 120.400 -0.086 0.000 2.133 176 D HA -0.219 4.411 4.640 -0.015 0.000 0.195 176 D C 1.784 178.048 176.300 -0.059 0.000 0.997 176 D CA 1.676 55.643 54.000 -0.055 0.000 0.840 176 D CB -0.935 39.846 40.800 -0.032 0.000 0.947 176 D HN 0.461 nan 8.370 nan 0.000 0.452 177 N N 0.248 118.896 118.700 -0.087 0.000 2.060 177 N HA -0.148 4.583 4.740 -0.015 0.000 0.195 177 N C 1.817 177.270 175.510 -0.095 0.000 1.028 177 N CA 1.096 54.107 53.050 -0.066 0.000 0.861 177 N CB -0.292 38.144 38.487 -0.084 0.000 1.029 177 N HN 0.385 nan 8.380 nan 0.000 0.428 178 I N 0.599 121.095 120.570 -0.124 0.000 2.193 178 I HA -0.172 3.989 4.170 -0.015 0.000 0.240 178 I C 2.002 178.003 176.117 -0.193 0.000 1.084 178 I CA 0.876 62.036 61.300 -0.232 0.000 1.365 178 I CB -0.486 37.394 38.000 -0.200 0.000 1.064 178 I HN 0.118 nan 8.210 nan 0.000 0.410 179 E N 1.600 121.742 120.200 -0.097 0.000 2.068 179 E HA -0.332 4.009 4.350 -0.015 0.000 0.207 179 E C 2.354 178.925 176.600 -0.049 0.000 1.032 179 E CA 1.804 58.175 56.400 -0.048 0.000 0.839 179 E CB -0.410 29.278 29.700 -0.020 0.000 0.758 179 E HN 0.564 nan 8.360 nan 0.000 0.457 180 A N 1.134 123.926 122.820 -0.046 0.000 1.917 180 A HA -0.189 4.122 4.320 -0.015 0.000 0.219 180 A C 2.550 180.102 177.584 -0.053 0.000 1.182 180 A CA 1.745 53.761 52.037 -0.035 0.000 0.633 180 A CB -0.860 18.127 19.000 -0.022 0.000 0.819 180 A HN 0.158 nan 8.150 nan 0.000 0.448 181 V N -0.295 119.560 119.914 -0.097 0.000 2.828 181 V HA -0.230 3.880 4.120 -0.015 0.000 0.260 181 V C 2.282 178.331 176.094 -0.076 0.000 1.101 181 V CA 1.763 63.990 62.300 -0.121 0.000 1.123 181 V CB -0.819 30.877 31.823 -0.212 0.000 0.704 181 V HN 0.540 nan 8.190 nan 0.000 0.493 182 L N -0.254 120.940 121.223 -0.047 0.000 2.307 182 L HA 0.050 4.380 4.340 -0.015 0.000 0.211 182 L C 2.252 179.155 176.870 0.055 0.000 1.099 182 L CA 0.498 55.363 54.840 0.042 0.000 0.816 182 L CB -0.513 41.578 42.059 0.054 0.000 0.952 182 L HN 0.307 nan 8.230 nan 0.000 0.455 183 N N 0.033 118.746 118.700 0.022 0.000 2.348 183 N HA -0.152 4.579 4.740 -0.015 0.000 0.185 183 N C 1.868 177.397 175.510 0.030 0.000 1.019 183 N CA 1.097 54.162 53.050 0.026 0.000 0.880 183 N CB -0.313 38.180 38.487 0.009 0.000 0.965 183 N HN 0.159 nan 8.380 nan 0.000 0.437 184 V N 0.941 120.868 119.914 0.022 0.000 2.324 184 V HA -0.220 3.890 4.120 -0.015 0.000 0.250 184 V C 2.470 178.595 176.094 0.052 0.000 1.060 184 V CA 1.263 63.573 62.300 0.017 0.000 1.042 184 V CB -0.587 31.227 31.823 -0.016 0.000 0.650 184 V HN 0.077 nan 8.190 nan 0.000 0.450 185 V N 0.290 120.258 119.914 0.090 0.000 2.233 185 V HA -0.291 3.820 4.120 -0.015 0.000 0.247 185 V C 2.734 178.886 176.094 0.096 0.000 1.050 185 V CA 2.267 64.638 62.300 0.118 0.000 1.010 185 V CB -1.246 30.677 31.823 0.165 0.000 0.637 185 V HN 0.571 nan 8.190 nan 0.000 0.444 186 A N -0.368 122.504 122.820 0.087 0.000 1.940 186 A HA -0.262 4.049 4.320 -0.015 0.000 0.219 186 A C 2.178 179.802 177.584 0.066 0.000 1.176 186 A CA 2.162 54.247 52.037 0.079 0.000 0.631 186 A CB -0.503 18.532 19.000 0.059 0.000 0.814 186 A HN 0.518 nan 8.150 nan 0.000 0.446 187 K N 0.224 120.656 120.400 0.054 0.000 2.147 187 K HA -0.111 4.200 4.320 -0.015 0.000 0.205 187 K C 1.691 178.328 176.600 0.061 0.000 1.049 187 K CA 1.520 57.835 56.287 0.047 0.000 0.936 187 K CB -0.190 32.330 32.500 0.033 0.000 0.722 187 K HN 0.464 nan 8.250 nan 0.000 0.446 188 K N -0.515 119.931 120.400 0.077 0.000 1.974 188 K HA -0.224 4.087 4.320 -0.015 0.000 0.232 188 K C 1.814 178.516 176.600 0.169 0.000 1.027 188 K CA 2.380 58.731 56.287 0.106 0.000 1.049 188 K CB -0.605 31.959 32.500 0.107 0.000 0.732 188 K HN 0.199 nan 8.250 nan 0.000 0.452 189 Y N -0.760 119.557 120.300 0.029 0.000 3.057 189 Y HA 0.241 4.782 4.550 -0.016 0.000 0.148 189 Y C -0.825 175.104 175.900 0.049 0.000 0.877 189 Y CA -0.207 57.914 58.100 0.035 0.000 1.833 189 Y CB 0.723 39.205 38.460 0.036 0.000 1.278 189 Y HN 0.116 nan 8.280 nan 0.000 0.357 190 E N 1.544 121.839 120.200 0.157 0.000 2.761 190 E HA 0.295 4.636 4.350 -0.015 0.000 0.266 190 E C -1.987 174.750 176.600 0.228 0.000 1.097 190 E CA -0.389 56.055 56.400 0.073 0.000 0.773 190 E CB 0.378 30.052 29.700 -0.043 0.000 1.453 190 E HN 0.263 nan 8.360 nan 0.000 0.388 191 K N 3.424 123.944 120.400 0.200 0.000 2.752 191 K HA 0.306 4.617 4.320 -0.015 0.000 0.199 191 K C 0.754 177.492 176.600 0.229 0.000 1.069 191 K CA -0.242 56.188 56.287 0.238 0.000 1.033 191 K CB 1.559 34.134 32.500 0.125 0.000 1.229 191 K HN 0.599 nan 8.250 nan 0.000 0.572 192 G N 1.960 110.929 108.800 0.283 0.000 2.777 192 G HA2 -0.249 3.701 3.960 -0.015 0.000 0.217 192 G HA3 -0.249 3.701 3.960 -0.015 0.000 0.217 192 G C 1.019 176.007 174.900 0.145 0.000 1.295 192 G CA 1.809 47.001 45.100 0.153 0.000 0.800 192 G HN 0.602 nan 8.290 nan 0.000 0.637 193 L N -4.129 117.233 121.223 0.230 0.000 4.747 193 L HA 0.333 4.663 4.340 -0.015 0.000 0.474 193 L C 1.347 178.397 176.870 0.299 0.000 0.968 193 L CA 0.024 54.981 54.840 0.196 0.000 1.822 193 L CB -0.098 42.014 42.059 0.087 0.000 1.767 193 L HN 0.332 nan 8.230 nan 0.000 0.617 194 Y N -1.471 118.895 120.300 0.110 0.000 2.481 194 Y HA 0.395 4.936 4.550 -0.016 0.000 0.247 194 Y C 1.764 177.737 175.900 0.122 0.000 1.151 194 Y CA -0.912 57.246 58.100 0.096 0.000 1.238 194 Y CB -1.332 37.163 38.460 0.059 0.000 1.179 194 Y HN 0.262 nan 8.280 nan 0.000 0.524 195 H N 2.082 121.215 119.070 0.105 0.000 2.606 195 H HA 0.215 4.762 4.556 -0.015 0.000 0.283 195 H C -0.505 174.808 175.328 -0.024 0.000 1.084 195 H CA 0.412 56.427 56.048 -0.056 0.000 1.191 195 H CB -0.743 29.038 29.762 0.032 0.000 1.289 195 H HN 0.537 nan 8.280 nan 0.000 0.628 196 I N -3.316 117.339 120.570 0.142 0.000 2.785 196 I HA 0.320 4.481 4.170 -0.015 0.000 0.302 196 I C 0.842 176.963 176.117 0.008 0.000 1.069 196 I CA -1.064 60.286 61.300 0.083 0.000 1.045 196 I CB 2.054 40.088 38.000 0.056 0.000 1.236 196 I HN -0.340 nan 8.210 nan 0.000 0.429 197 K N 1.290 121.679 120.400 -0.018 0.000 1.974 197 K HA 0.091 4.402 4.320 -0.015 0.000 0.211 197 K C -0.363 176.205 176.600 -0.055 0.000 1.039 197 K CA 1.361 57.624 56.287 -0.040 0.000 0.947 197 K CB -0.189 32.289 32.500 -0.036 0.000 0.735 197 K HN 0.746 nan 8.250 nan 0.000 0.441 198 D N -1.991 118.364 120.400 -0.075 0.000 2.687 198 D HA 0.613 5.243 4.640 -0.015 0.000 0.264 198 D C -1.552 174.646 176.300 -0.170 0.000 1.091 198 D CA -0.630 53.272 54.000 -0.164 0.000 1.123 198 D CB 1.804 42.428 40.800 -0.294 0.000 1.407 198 D HN 0.278 nan 8.370 nan 0.000 0.591 199 A N 0.073 122.715 122.820 -0.296 0.000 2.512 199 A HA 0.572 4.883 4.320 -0.015 0.000 0.294 199 A C -1.885 175.543 177.584 -0.260 0.000 1.054 199 A CA -0.786 51.081 52.037 -0.283 0.000 0.756 199 A CB 0.422 19.208 19.000 -0.357 0.000 1.293 199 A HN 0.406 nan 8.150 nan 0.000 0.395 200 Y N 0.361 120.487 120.300 -0.290 0.000 2.630 200 Y HA 0.815 5.355 4.550 -0.016 0.000 0.337 200 Y C 0.341 176.157 175.900 -0.139 0.000 1.051 200 Y CA -1.430 56.578 58.100 -0.153 0.000 1.121 200 Y CB 1.643 40.044 38.460 -0.098 0.000 1.299 200 Y HN 1.086 nan 8.280 nan 0.000 0.498 201 V N -0.844 119.169 119.914 0.166 0.000 3.048 201 V HA 0.924 5.035 4.120 -0.015 0.000 0.303 201 V C -1.041 175.104 176.094 0.085 0.000 1.214 201 V CA -1.071 61.331 62.300 0.169 0.000 0.984 201 V CB 2.169 34.168 31.823 0.294 0.000 1.054 201 V HN 1.036 nan 8.190 nan 0.000 0.430 202 K N 2.682 123.078 120.400 -0.007 0.000 2.772 202 K HA 0.529 4.839 4.320 -0.015 0.000 0.292 202 K C -2.130 174.291 176.600 -0.298 0.000 1.049 202 K CA -0.479 55.700 56.287 -0.180 0.000 0.846 202 K CB 1.702 34.145 32.500 -0.096 0.000 1.514 202 K HN 1.150 nan 8.250 nan 0.000 0.373 203 L N -1.168 119.783 121.223 -0.453 0.000 2.492 203 L HA 0.627 4.958 4.340 -0.015 0.000 0.263 203 L C 0.701 177.479 176.870 -0.152 0.000 1.062 203 L CA -0.637 53.975 54.840 -0.379 0.000 0.817 203 L CB -0.301 41.392 42.059 -0.610 0.000 1.441 203 L HN 0.715 nan 8.230 nan 0.000 0.493 207 P HA 0.480 nan 4.420 nan 0.000 0.281 207 P C 0.009 177.305 177.300 -0.007 0.000 1.252 207 P CA -0.090 62.999 63.100 -0.018 0.000 0.778 207 P CB 1.428 33.125 31.700 -0.004 0.000 0.895 208 A N 4.096 126.918 122.820 0.003 0.000 2.535 208 A HA 0.146 4.457 4.320 -0.015 0.000 0.290 208 A C 0.459 178.143 177.584 0.167 0.000 1.270 208 A CA -0.031 52.033 52.037 0.046 0.000 0.937 208 A CB -0.886 18.069 19.000 -0.076 0.000 1.096 208 A HN 0.425 nan 8.150 nan 0.000 0.534 209 V N 4.452 124.442 119.914 0.126 0.000 2.740 209 V HA 0.062 4.173 4.120 -0.015 0.000 0.303 209 V C 1.137 177.291 176.094 0.100 0.000 1.054 209 V CA -0.032 62.326 62.300 0.096 0.000 1.106 209 V CB 0.857 32.714 31.823 0.058 0.000 0.957 209 V HN 1.055 nan 8.190 nan 0.000 0.486 210 K N 4.172 124.573 120.400 0.001 0.000 2.234 210 K HA 0.128 4.438 4.320 -0.015 0.000 0.251 210 K C 1.061 177.537 176.600 -0.205 0.000 1.011 210 K CA 0.140 56.319 56.287 -0.181 0.000 0.889 210 K CB 0.669 33.084 32.500 -0.142 0.000 1.011 210 K HN 0.319 nan 8.250 nan 0.000 0.505 211 V N 0.439 120.147 119.914 -0.342 0.000 2.407 211 V HA -0.138 3.973 4.120 -0.015 0.000 0.248 211 V C 0.668 176.700 176.094 -0.105 0.000 1.055 211 V CA 1.552 63.709 62.300 -0.238 0.000 1.049 211 V CB -0.405 31.245 31.823 -0.288 0.000 0.662 211 V HN 0.775 nan 8.190 nan 0.000 0.455 212 K N 0.462 120.810 120.400 -0.087 0.000 2.646 212 K HA 0.346 4.657 4.320 -0.015 0.000 0.270 212 K C 0.589 177.180 176.600 -0.016 0.000 1.026 212 K CA -0.443 55.820 56.287 -0.041 0.000 1.043 212 K CB 0.327 32.803 32.500 -0.041 0.000 1.383 212 K HN 0.460 nan 8.250 nan 0.000 0.513 213 K N 0.836 121.231 120.400 -0.008 0.000 2.959 213 K HA 0.255 4.566 4.320 -0.015 0.000 0.336 213 K C 0.515 177.115 176.600 -0.001 0.000 0.984 213 K CA -0.550 55.738 56.287 0.001 0.000 1.325 213 K CB 0.198 32.700 32.500 0.003 0.000 1.390 213 K HN 0.332 nan 8.250 nan 0.000 0.615 214 E N 0.000 120.201 120.200 0.001 0.000 2.725 214 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 214 E CA 0.000 56.400 56.400 0.000 0.000 0.976 214 E CB 0.000 29.702 29.700 0.003 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440