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 3bsx_1_B DATA FIRST_RESID 828 DATA SEQUENCE GRSRLLEDFR NNRYPNLQLR EIAGHIMEFS QDQHGSRFIQ LKLERATPAE DATA SEQUENCE RQLVFNEILQ AAYQLMVDVF GNYVIQKFFE FGSLEQKLAL AERIRGHVLS DATA SEQUENCE LALQMYGCRV IQKALEFIPS DQQNEMVREL DGHVLKCVKD QNGNHVVQKC DATA SEQUENCE IECVQPQSLQ FIIDAFKGQV FALSTHPYGC RVIQRILEHC LPDQTLPILE DATA SEQUENCE ELHQHTEQLV QDQYGNYVIQ HVLEHGRPED KSKIVAEIRG NVLVLSQHKF DATA SEQUENCE ASNVVEKCVT HASRTERAVL IDEVCTMNDG PHSALYTMMK DQYANYVVQK DATA SEQUENCE MIDVAEPGQR KIVMHKIRPH IATLRKYTYG KHILAKLEKY 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 828 G HA2 0.000 nan 3.960 nan 0.000 0.244 828 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 828 G C 0.000 174.900 174.900 0.000 0.000 0.946 828 G CA 0.000 45.106 45.100 0.010 0.000 0.502 829 R N -0.408 120.091 120.500 -0.001 0.000 1.077 829 R HA -0.126 4.213 4.340 -0.002 0.000 0.427 829 R C 0.403 176.696 176.300 -0.011 0.000 1.320 829 R CA 0.608 56.694 56.100 -0.022 0.000 0.824 829 R CB -1.951 28.325 30.300 -0.040 0.000 2.809 829 R HN 1.454 nan 8.270 nan 0.000 0.514 830 S N 0.308 116.000 115.700 -0.013 0.000 2.584 830 S HA 0.382 4.851 4.470 -0.002 0.000 0.270 830 S C 1.333 175.914 174.600 -0.032 0.000 1.346 830 S CA 0.131 58.321 58.200 -0.017 0.000 1.018 830 S CB 1.146 64.302 63.200 -0.073 0.000 0.899 830 S HN 0.823 nan 8.310 nan 0.000 0.542 831 R N 1.027 121.521 120.500 -0.010 0.000 3.907 831 R HA 0.464 4.802 4.340 -0.002 0.000 0.241 831 R C 0.779 177.098 176.300 0.031 0.000 1.784 831 R CA 0.527 56.633 56.100 0.009 0.000 1.509 831 R CB -1.478 28.834 30.300 0.021 0.000 1.275 831 R HN 0.825 nan 8.270 nan 0.000 0.642 832 L N -1.703 119.524 121.223 0.007 0.000 2.753 832 L HA 0.210 4.549 4.340 -0.002 0.000 0.238 832 L C 1.856 178.814 176.870 0.147 0.000 1.028 832 L CA 0.428 55.311 54.840 0.071 0.000 0.966 832 L CB 0.104 42.090 42.059 -0.123 0.000 1.681 832 L HN 0.379 nan 8.230 nan 0.000 0.511 833 L N 1.778 122.999 121.223 -0.002 0.000 2.027 833 L HA -0.082 4.257 4.340 -0.002 0.000 0.206 833 L C 2.542 179.374 176.870 -0.064 0.000 1.074 833 L CA 2.850 57.560 54.840 -0.216 0.000 0.745 833 L CB -0.929 40.867 42.059 -0.439 0.000 0.898 833 L HN 0.349 nan 8.230 nan 0.000 0.433 834 E N -0.803 119.370 120.200 -0.045 0.000 2.085 834 E HA -0.281 4.068 4.350 -0.002 0.000 0.194 834 E C 1.998 178.596 176.600 -0.003 0.000 0.994 834 E CA 1.707 58.088 56.400 -0.032 0.000 0.801 834 E CB -1.095 28.589 29.700 -0.028 0.000 0.743 834 E HN 0.685 nan 8.360 nan 0.000 0.453 835 D N -1.189 119.249 120.400 0.064 0.000 2.144 835 D HA -0.056 4.583 4.640 -0.002 0.000 0.200 835 D C 1.778 178.151 176.300 0.122 0.000 0.978 835 D CA 1.196 55.245 54.000 0.082 0.000 0.833 835 D CB -0.228 40.678 40.800 0.177 0.000 0.961 835 D HN 0.470 nan 8.370 nan 0.000 0.470 836 F N 1.508 121.526 119.950 0.113 0.000 2.259 836 F HA -0.037 4.489 4.527 -0.002 0.000 0.298 836 F C 2.029 177.800 175.800 -0.049 0.000 1.088 836 F CA 0.770 58.818 58.000 0.080 0.000 1.358 836 F CB 0.062 39.103 39.000 0.068 0.000 1.040 836 F HN -0.268 nan 8.300 nan 0.000 0.505 837 R N 0.577 120.974 120.500 -0.170 0.000 2.319 837 R HA 0.078 4.417 4.340 -0.002 0.000 0.204 837 R C 0.818 176.997 176.300 -0.201 0.000 0.954 837 R CA 0.643 56.599 56.100 -0.241 0.000 1.066 837 R CB -0.634 29.596 30.300 -0.116 0.000 0.991 837 R HN 0.237 nan 8.270 nan 0.000 0.486 838 N N -0.267 118.320 118.700 -0.189 0.000 2.273 838 N HA 0.019 4.758 4.740 -0.002 0.000 0.192 838 N C -0.825 174.564 175.510 -0.202 0.000 1.132 838 N CA 0.072 53.023 53.050 -0.165 0.000 0.887 838 N CB 0.221 38.636 38.487 -0.120 0.000 1.048 838 N HN 0.063 nan 8.380 nan 0.000 0.490 839 N N -0.040 118.504 118.700 -0.259 0.000 3.925 839 N HA -0.181 4.558 4.740 -0.002 0.000 0.278 839 N C 0.133 175.520 175.510 -0.204 0.000 2.104 839 N CA 1.040 53.943 53.050 -0.246 0.000 2.544 839 N CB -0.405 37.951 38.487 -0.219 0.000 0.490 839 N HN 0.486 nan 8.380 nan 0.000 0.551 840 R N 2.174 122.546 120.500 -0.213 0.000 2.170 840 R HA 0.096 4.435 4.340 -0.002 0.000 0.153 840 R C -0.633 175.453 176.300 -0.356 0.000 0.724 840 R CA 0.675 56.582 56.100 -0.322 0.000 1.379 840 R CB -0.385 29.631 30.300 -0.473 0.000 1.439 840 R HN 0.334 nan 8.270 nan 0.000 0.456 841 Y N 1.867 122.185 120.300 0.030 0.000 2.915 841 Y HA 0.405 4.953 4.550 -0.002 0.000 0.350 841 Y C -1.661 174.283 175.900 0.072 0.000 1.061 841 Y CA -2.644 55.488 58.100 0.054 0.000 1.179 841 Y CB 1.872 40.375 38.460 0.071 0.000 1.180 841 Y HN 0.121 nan 8.280 nan 0.000 0.605 842 P HA 0.008 nan 4.420 nan 0.000 0.241 842 P C -0.061 177.328 177.300 0.148 0.000 1.191 842 P CA 0.941 64.117 63.100 0.126 0.000 0.771 842 P CB 0.444 32.180 31.700 0.059 0.000 0.929 843 N N -0.842 117.954 118.700 0.159 0.000 2.205 843 N HA 0.091 4.830 4.740 -0.002 0.000 0.201 843 N C 0.090 175.689 175.510 0.149 0.000 1.128 843 N CA -0.490 52.641 53.050 0.135 0.000 0.867 843 N CB -0.068 38.480 38.487 0.102 0.000 0.996 843 N HN -0.020 nan 8.380 nan 0.000 0.503 844 L N 2.291 123.620 121.223 0.176 0.000 2.667 844 L HA -0.083 4.255 4.340 -0.002 0.000 0.278 844 L C -0.056 176.973 176.870 0.265 0.000 1.217 844 L CA 0.817 55.707 54.840 0.084 0.000 0.935 844 L CB 0.159 42.113 42.059 -0.176 0.000 1.193 844 L HN 0.133 nan 8.230 nan 0.000 0.493 845 Q N 4.088 123.981 119.800 0.155 0.000 2.204 845 Q HA 0.278 4.617 4.340 -0.002 0.000 0.254 845 Q C 1.075 177.163 176.000 0.146 0.000 0.981 845 Q CA -0.661 55.226 55.803 0.140 0.000 0.897 845 Q CB 1.303 30.061 28.738 0.033 0.000 1.273 845 Q HN 0.674 nan 8.270 nan 0.000 0.464 846 L N 0.440 121.671 121.223 0.014 0.000 1.994 846 L HA -0.225 4.113 4.340 -0.002 0.000 0.208 846 L C 2.305 179.145 176.870 -0.051 0.000 1.071 846 L CA 1.225 56.040 54.840 -0.042 0.000 0.745 846 L CB -0.377 41.608 42.059 -0.124 0.000 0.892 846 L HN 0.596 nan 8.230 nan 0.000 0.431 847 R N 0.801 121.273 120.500 -0.046 0.000 2.165 847 R HA -0.258 4.081 4.340 -0.002 0.000 0.254 847 R C 1.937 178.197 176.300 -0.067 0.000 1.153 847 R CA 1.967 58.039 56.100 -0.048 0.000 0.971 847 R CB -0.347 29.932 30.300 -0.035 0.000 0.878 847 R HN 0.429 nan 8.270 nan 0.000 0.449 848 E N -0.604 119.548 120.200 -0.080 0.000 2.482 848 E HA -0.038 4.311 4.350 -0.002 0.000 0.196 848 E C 1.148 177.638 176.600 -0.183 0.000 1.047 848 E CA 1.005 57.330 56.400 -0.126 0.000 0.869 848 E CB 0.012 29.620 29.700 -0.153 0.000 0.836 848 E HN 0.647 nan 8.360 nan 0.000 0.520 849 I N -2.880 117.558 120.570 -0.220 0.000 3.941 849 I HA 0.357 4.526 4.170 -0.002 0.000 0.335 849 I C 0.610 176.610 176.117 -0.196 0.000 1.402 849 I CA -0.724 60.376 61.300 -0.334 0.000 1.112 849 I CB 0.252 37.766 38.000 -0.811 0.000 1.043 849 I HN -0.234 nan 8.210 nan 0.000 0.395 850 A N 1.736 124.472 122.820 -0.141 0.000 2.546 850 A HA 0.411 4.730 4.320 -0.002 0.000 0.243 850 A C 1.568 179.023 177.584 -0.216 0.000 1.063 850 A CA 0.923 52.879 52.037 -0.134 0.000 0.757 850 A CB -0.522 18.420 19.000 -0.096 0.000 0.991 850 A HN 1.115 nan 8.150 nan 0.000 0.503 851 G N 1.347 110.002 108.800 -0.241 0.000 2.241 851 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.244 851 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.244 851 G C 0.505 175.091 174.900 -0.524 0.000 0.998 851 G CA 0.620 45.479 45.100 -0.401 0.000 0.621 851 G HN 1.077 nan 8.290 nan 0.000 0.519 852 H N -0.157 118.881 119.070 -0.053 0.000 2.916 852 H HA 0.320 4.875 4.556 -0.002 0.000 0.262 852 H C 2.227 177.583 175.328 0.047 0.000 1.178 852 H CA 0.003 56.066 56.048 0.025 0.000 1.090 852 H CB 0.210 30.004 29.762 0.053 0.000 1.657 852 H HN 0.312 nan 8.280 nan 0.000 0.601 853 I N 0.590 121.183 120.570 0.038 0.000 2.163 853 I HA -0.260 3.908 4.170 -0.002 0.000 0.243 853 I C 2.408 178.615 176.117 0.149 0.000 1.085 853 I CA 1.175 62.507 61.300 0.054 0.000 1.347 853 I CB -0.561 37.449 38.000 0.016 0.000 1.044 853 I HN 0.190 nan 8.210 nan 0.000 0.408 854 M N 0.728 120.396 119.600 0.113 0.000 2.086 854 M HA -0.217 4.262 4.480 -0.002 0.000 0.261 854 M C 2.236 178.627 176.300 0.152 0.000 1.067 854 M CA 1.743 57.105 55.300 0.103 0.000 1.116 854 M CB -0.680 31.956 32.600 0.061 0.000 1.348 854 M HN 0.240 nan 8.290 nan 0.000 0.407 855 E N -1.455 118.870 120.200 0.208 0.000 2.150 855 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 855 E C 1.732 178.450 176.600 0.195 0.000 0.985 855 E CA 1.073 57.591 56.400 0.197 0.000 0.814 855 E CB -0.083 29.764 29.700 0.244 0.000 0.752 855 E HN 0.475 nan 8.360 nan 0.000 0.466 856 F N 0.498 120.486 119.950 0.063 0.000 2.234 856 F HA -0.048 4.478 4.527 -0.002 0.000 0.296 856 F C 2.602 178.445 175.800 0.071 0.000 1.089 856 F CA 0.943 58.974 58.000 0.051 0.000 1.343 856 F CB -0.199 38.821 39.000 0.034 0.000 1.040 856 F HN -0.045 nan 8.300 nan 0.000 0.498 857 S N -0.676 115.177 115.700 0.257 0.000 2.442 857 S HA -0.175 4.293 4.470 -0.002 0.000 0.236 857 S C 1.567 176.275 174.600 0.180 0.000 1.007 857 S CA 0.957 59.274 58.200 0.196 0.000 0.965 857 S CB -0.351 62.947 63.200 0.163 0.000 0.773 857 S HN 0.490 nan 8.310 nan 0.000 0.504 858 Q N 0.299 120.190 119.800 0.152 0.000 2.247 858 Q HA 0.219 4.558 4.340 -0.002 0.000 0.204 858 Q C -0.497 175.609 176.000 0.177 0.000 0.872 858 Q CA -0.040 55.865 55.803 0.170 0.000 0.951 858 Q CB 0.288 29.089 28.738 0.105 0.000 1.099 858 Q HN 0.391 nan 8.270 nan 0.000 0.501 859 D N 0.088 120.510 120.400 0.037 0.000 2.163 859 D HA 0.032 4.670 4.640 -0.002 0.000 0.248 859 D C 0.780 176.802 176.300 -0.465 0.000 1.035 859 D CA -0.217 53.689 54.000 -0.156 0.000 0.872 859 D CB 1.361 42.040 40.800 -0.201 0.000 1.183 859 D HN -0.118 nan 8.370 nan 0.000 0.445 860 Q N 1.364 120.592 119.800 -0.954 0.000 2.014 860 Q HA -0.257 4.082 4.340 -0.002 0.000 0.207 860 Q C 1.068 176.597 176.000 -0.786 0.000 0.993 860 Q CA 1.680 56.553 55.803 -1.549 0.000 0.850 860 Q CB 0.068 27.968 28.738 -1.396 0.000 0.916 860 Q HN 0.645 nan 8.270 nan 0.000 0.417 861 H N -1.631 117.271 119.070 -0.281 0.000 2.384 861 H HA 0.070 4.624 4.556 -0.002 0.000 0.300 861 H C 1.998 177.456 175.328 0.217 0.000 1.057 861 H CA 0.978 57.002 56.048 -0.041 0.000 1.370 861 H CB -0.648 29.069 29.762 -0.075 0.000 1.417 861 H HN 0.479 nan 8.280 nan 0.000 0.527 862 G N 0.678 109.644 108.800 0.277 0.000 2.624 862 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.221 862 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.221 862 G C 2.098 177.185 174.900 0.313 0.000 1.169 862 G CA 1.846 47.077 45.100 0.218 0.000 0.771 862 G HN 0.471 nan 8.290 nan 0.000 0.598 863 S N -0.040 115.754 115.700 0.157 0.000 2.356 863 S HA -0.099 4.370 4.470 -0.002 0.000 0.223 863 S C 2.476 177.155 174.600 0.131 0.000 1.032 863 S CA 1.482 59.774 58.200 0.153 0.000 1.005 863 S CB -0.270 63.013 63.200 0.139 0.000 0.867 863 S HN 0.480 nan 8.310 nan 0.000 0.449 864 R N -0.544 120.025 120.500 0.115 0.000 2.083 864 R HA -0.116 4.222 4.340 -0.002 0.000 0.237 864 R C 2.083 178.475 176.300 0.153 0.000 1.137 864 R CA 1.763 57.925 56.100 0.103 0.000 0.951 864 R CB -0.844 29.538 30.300 0.138 0.000 0.851 864 R HN 0.535 nan 8.270 nan 0.000 0.434 865 F N 1.736 121.764 119.950 0.130 0.000 2.032 865 F HA -0.300 4.226 4.527 -0.002 0.000 0.297 865 F C 2.144 177.943 175.800 -0.003 0.000 1.125 865 F CA 1.722 59.776 58.000 0.090 0.000 1.202 865 F CB -0.555 38.471 39.000 0.043 0.000 0.958 865 F HN -0.097 nan 8.300 nan 0.000 0.491 866 I N -0.030 120.508 120.570 -0.053 0.000 2.163 866 I HA -0.374 3.795 4.170 -0.002 0.000 0.243 866 I C 2.543 178.536 176.117 -0.206 0.000 1.085 866 I CA 1.760 62.950 61.300 -0.184 0.000 1.347 866 I CB -0.737 37.272 38.000 0.015 0.000 1.044 866 I HN 0.315 nan 8.210 nan 0.000 0.408 867 Q N 0.426 120.167 119.800 -0.099 0.000 2.045 867 Q HA -0.244 4.095 4.340 -0.002 0.000 0.206 867 Q C 2.368 178.242 176.000 -0.209 0.000 0.991 867 Q CA 1.822 57.556 55.803 -0.114 0.000 0.851 867 Q CB -0.271 28.443 28.738 -0.039 0.000 0.911 867 Q HN 0.515 nan 8.270 nan 0.000 0.418 868 L N 0.295 121.402 121.223 -0.192 0.000 2.056 868 L HA -0.190 4.149 4.340 -0.002 0.000 0.207 868 L C 2.397 179.085 176.870 -0.303 0.000 1.078 868 L CA 0.884 55.592 54.840 -0.219 0.000 0.749 868 L CB -0.422 41.557 42.059 -0.133 0.000 0.901 868 L HN 0.101 nan 8.230 nan 0.000 0.433 869 K N 0.355 120.515 120.400 -0.400 0.000 2.097 869 K HA -0.047 4.271 4.320 -0.002 0.000 0.205 869 K C 2.120 178.505 176.600 -0.357 0.000 1.050 869 K CA 1.061 57.094 56.287 -0.423 0.000 0.938 869 K CB -0.370 31.740 32.500 -0.651 0.000 0.718 869 K HN 0.303 nan 8.250 nan 0.000 0.442 870 L N 1.240 122.238 121.223 -0.375 0.000 2.187 870 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 870 L C 2.148 178.753 176.870 -0.442 0.000 1.100 870 L CA 1.187 55.798 54.840 -0.380 0.000 0.765 870 L CB -0.356 41.434 42.059 -0.448 0.000 0.904 870 L HN 0.265 nan 8.230 nan 0.000 0.437 871 E N -0.007 119.845 120.200 -0.580 0.000 2.118 871 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 871 E C 1.633 177.984 176.600 -0.415 0.000 0.992 871 E CA 0.873 56.797 56.400 -0.792 0.000 0.804 871 E CB 0.057 29.312 29.700 -0.742 0.000 0.741 871 E HN 0.489 nan 8.360 nan 0.000 0.458 872 R N -0.156 120.173 120.500 -0.285 0.000 2.476 872 R HA 0.324 4.663 4.340 -0.002 0.000 0.276 872 R C 0.280 176.498 176.300 -0.137 0.000 0.941 872 R CA 0.013 56.010 56.100 -0.173 0.000 1.088 872 R CB 0.676 30.888 30.300 -0.146 0.000 1.216 872 R HN -0.062 nan 8.270 nan 0.000 0.533 873 A N 2.269 124.991 122.820 -0.164 0.000 2.498 873 A HA 0.194 4.512 4.320 -0.002 0.000 0.239 873 A C 0.888 178.428 177.584 -0.073 0.000 1.068 873 A CA 0.044 52.007 52.037 -0.123 0.000 0.766 873 A CB 0.164 19.078 19.000 -0.144 0.000 1.003 873 A HN 0.328 nan 8.150 nan 0.000 0.497 874 T N 0.543 115.066 114.554 -0.052 0.000 2.813 874 T HA 0.359 4.708 4.350 -0.002 0.000 0.297 874 T C -1.746 172.945 174.700 -0.016 0.000 1.036 874 T CA -0.953 61.129 62.100 -0.029 0.000 1.044 874 T CB 0.426 69.279 68.868 -0.024 0.000 0.993 874 T HN 0.362 nan 8.240 nan 0.000 0.535 875 P HA -0.059 nan 4.420 nan 0.000 0.215 875 P C 1.792 179.096 177.300 0.007 0.000 1.157 875 P CA 1.728 64.828 63.100 -0.000 0.000 0.868 875 P CB -0.456 31.240 31.700 -0.006 0.000 0.788 876 A N 0.202 123.022 122.820 0.001 0.000 1.903 876 A HA -0.301 4.018 4.320 -0.002 0.000 0.219 876 A C 2.178 179.770 177.584 0.012 0.000 1.191 876 A CA 2.146 54.185 52.037 0.004 0.000 0.638 876 A CB -1.425 17.573 19.000 -0.003 0.000 0.823 876 A HN 0.226 nan 8.150 nan 0.000 0.451 877 E N -0.862 119.340 120.200 0.002 0.000 2.077 877 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 877 E C 2.375 178.999 176.600 0.040 0.000 0.989 877 E CA 1.192 57.591 56.400 -0.002 0.000 0.800 877 E CB -0.187 29.491 29.700 -0.037 0.000 0.746 877 E HN 0.554 nan 8.360 nan 0.000 0.452 878 R N 0.393 120.932 120.500 0.064 0.000 2.092 878 R HA -0.130 4.209 4.340 -0.002 0.000 0.231 878 R C 2.386 178.863 176.300 0.295 0.000 1.119 878 R CA 1.007 57.219 56.100 0.188 0.000 0.970 878 R CB -0.106 30.293 30.300 0.165 0.000 0.864 878 R HN 0.037 nan 8.270 nan 0.000 0.440 879 Q N 1.280 121.169 119.800 0.147 0.000 2.084 879 Q HA -0.118 4.220 4.340 -0.002 0.000 0.202 879 Q C 1.931 178.010 176.000 0.132 0.000 0.978 879 Q CA 1.325 57.200 55.803 0.120 0.000 0.844 879 Q CB -0.301 28.463 28.738 0.044 0.000 0.898 879 Q HN 0.346 nan 8.270 nan 0.000 0.426 880 L N -0.776 120.500 121.223 0.087 0.000 2.013 880 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 880 L C 1.974 178.885 176.870 0.068 0.000 1.073 880 L CA 1.543 56.415 54.840 0.053 0.000 0.753 880 L CB -0.374 41.696 42.059 0.019 0.000 0.890 880 L HN 0.153 nan 8.230 nan 0.000 0.432 881 V N -0.437 119.555 119.914 0.130 0.000 2.237 881 V HA -0.342 3.777 4.120 -0.002 0.000 0.245 881 V C 2.211 178.401 176.094 0.159 0.000 1.046 881 V CA 2.297 64.702 62.300 0.174 0.000 1.007 881 V CB -0.846 31.152 31.823 0.291 0.000 0.638 881 V HN 0.533 nan 8.190 nan 0.000 0.445 882 F N 1.442 121.399 119.950 0.011 0.000 2.087 882 F HA -0.330 4.196 4.527 -0.002 0.000 0.299 882 F C 2.297 177.947 175.800 -0.249 0.000 1.100 882 F CA 2.395 60.139 58.000 -0.426 0.000 1.226 882 F CB -0.379 38.288 39.000 -0.555 0.000 0.983 882 F HN 0.201 nan 8.300 nan 0.000 0.479 883 N N 0.335 119.014 118.700 -0.035 0.000 2.037 883 N HA -0.259 4.480 4.740 -0.002 0.000 0.196 883 N C 1.563 176.977 175.510 -0.160 0.000 1.034 883 N CA 2.218 55.216 53.050 -0.087 0.000 0.861 883 N CB -0.236 38.250 38.487 -0.002 0.000 1.039 883 N HN 0.465 nan 8.380 nan 0.000 0.427 884 E N -1.045 119.086 120.200 -0.116 0.000 2.427 884 E HA -0.058 4.291 4.350 -0.002 0.000 0.196 884 E C 1.475 177.997 176.600 -0.131 0.000 1.028 884 E CA 0.587 56.926 56.400 -0.101 0.000 0.864 884 E CB 0.108 29.773 29.700 -0.057 0.000 0.813 884 E HN 0.648 nan 8.360 nan 0.000 0.514 885 I N -2.005 118.433 120.570 -0.219 0.000 3.081 885 I HA -0.004 4.165 4.170 -0.002 0.000 0.274 885 I C 2.000 177.908 176.117 -0.347 0.000 1.178 885 I CA 0.273 61.436 61.300 -0.228 0.000 1.460 885 I CB -0.261 37.645 38.000 -0.156 0.000 1.137 885 I HN -0.059 nan 8.210 nan 0.000 0.443 886 L N 0.989 121.866 121.223 -0.576 0.000 2.012 886 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 886 L C 2.480 179.181 176.870 -0.281 0.000 1.073 886 L CA 2.015 56.492 54.840 -0.604 0.000 0.748 886 L CB -0.954 40.642 42.059 -0.772 0.000 0.891 886 L HN 0.298 nan 8.230 nan 0.000 0.431 887 Q N 0.490 120.172 119.800 -0.197 0.000 1.948 887 Q HA -0.039 4.300 4.340 -0.002 0.000 0.205 887 Q C 1.710 177.672 176.000 -0.064 0.000 0.992 887 Q CA 1.838 57.580 55.803 -0.103 0.000 0.849 887 Q CB -1.033 27.659 28.738 -0.077 0.000 0.918 887 Q HN 0.629 nan 8.270 nan 0.000 0.421 888 A N 0.588 123.375 122.820 -0.056 0.000 3.019 888 A HA 0.438 4.757 4.320 -0.002 0.000 0.262 888 A C 1.520 179.091 177.584 -0.021 0.000 1.509 888 A CA 0.692 52.719 52.037 -0.016 0.000 1.159 888 A CB -0.631 18.366 19.000 -0.005 0.000 1.042 888 A HN 0.319 nan 8.150 nan 0.000 0.641 889 A N 0.003 122.798 122.820 -0.042 0.000 1.865 889 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 889 A C 1.920 179.508 177.584 0.006 0.000 1.191 889 A CA 1.781 53.791 52.037 -0.045 0.000 0.623 889 A CB -0.962 18.002 19.000 -0.060 0.000 0.826 889 A HN 0.877 nan 8.150 nan 0.000 0.444 890 Y N 0.561 120.820 120.300 -0.068 0.000 2.193 890 Y HA -0.338 4.211 4.550 -0.002 0.000 0.285 890 Y C 2.620 178.472 175.900 -0.080 0.000 1.166 890 Y CA 2.586 60.625 58.100 -0.101 0.000 1.181 890 Y CB -0.363 37.965 38.460 -0.221 0.000 0.976 890 Y HN 0.560 nan 8.280 nan 0.000 0.520 891 Q N -0.019 119.784 119.800 0.005 0.000 2.084 891 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 891 Q C 2.029 177.966 176.000 -0.106 0.000 0.978 891 Q CA 2.156 57.936 55.803 -0.038 0.000 0.844 891 Q CB -0.285 28.470 28.738 0.028 0.000 0.898 891 Q HN 0.648 nan 8.270 nan 0.000 0.426 892 L N -0.231 120.944 121.223 -0.079 0.000 2.072 892 L HA -0.104 4.235 4.340 -0.002 0.000 0.205 892 L C 2.613 179.424 176.870 -0.098 0.000 1.079 892 L CA 0.774 55.579 54.840 -0.059 0.000 0.752 892 L CB -0.383 41.670 42.059 -0.009 0.000 0.906 892 L HN 0.374 nan 8.230 nan 0.000 0.436 893 M N -0.013 119.504 119.600 -0.138 0.000 2.192 893 M HA -0.170 4.309 4.480 -0.002 0.000 0.259 893 M C 1.539 177.735 176.300 -0.174 0.000 1.071 893 M CA 1.563 56.773 55.300 -0.149 0.000 1.082 893 M CB -0.368 32.123 32.600 -0.180 0.000 1.373 893 M HN 0.294 nan 8.290 nan 0.000 0.408 894 V N -3.359 116.406 119.914 -0.248 0.000 3.099 894 V HA 0.282 4.401 4.120 -0.002 0.000 0.356 894 V C -0.644 175.416 176.094 -0.055 0.000 1.364 894 V CA -0.527 61.692 62.300 -0.135 0.000 1.229 894 V CB -0.670 30.993 31.823 -0.266 0.000 1.227 894 V HN 0.123 nan 8.190 nan 0.000 0.493 895 D N -0.566 119.727 120.400 -0.179 0.000 2.278 895 D HA 0.413 5.052 4.640 -0.002 0.000 0.245 895 D C 0.973 176.823 176.300 -0.750 0.000 1.052 895 D CA -0.059 53.742 54.000 -0.332 0.000 0.834 895 D CB 2.487 43.185 40.800 -0.170 0.000 1.194 895 D HN -0.067 nan 8.370 nan 0.000 0.481 896 V N 4.441 123.633 119.914 -1.204 0.000 2.313 896 V HA -0.281 3.838 4.120 -0.002 0.000 0.253 896 V C 0.939 176.484 176.094 -0.916 0.000 1.070 896 V CA 2.062 63.428 62.300 -1.558 0.000 1.057 896 V CB -0.547 30.520 31.823 -1.260 0.000 0.653 896 V HN 0.702 nan 8.190 nan 0.000 0.450 897 F N -0.083 119.771 119.950 -0.159 0.000 2.653 897 F HA 0.398 4.924 4.527 -0.002 0.000 0.288 897 F C 2.302 178.180 175.800 0.130 0.000 1.121 897 F CA 0.582 58.620 58.000 0.064 0.000 1.384 897 F CB -0.555 38.447 39.000 0.003 0.000 1.115 897 F HN 0.199 nan 8.300 nan 0.000 0.599 898 G N 0.979 109.856 108.800 0.129 0.000 2.484 898 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.218 898 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.218 898 G C 1.266 176.214 174.900 0.080 0.000 1.130 898 G CA 0.969 46.135 45.100 0.111 0.000 0.784 898 G HN 0.493 nan 8.290 nan 0.000 0.543 899 N N -0.409 118.284 118.700 -0.012 0.000 2.166 899 N HA -0.175 4.564 4.740 -0.002 0.000 0.186 899 N C 1.734 177.223 175.510 -0.034 0.000 1.019 899 N CA 1.249 54.257 53.050 -0.070 0.000 0.856 899 N CB -0.642 37.742 38.487 -0.172 0.000 0.993 899 N HN 0.403 nan 8.380 nan 0.000 0.426 900 Y N 0.322 120.671 120.300 0.082 0.000 2.274 900 Y HA -0.036 4.513 4.550 -0.002 0.000 0.290 900 Y C 2.367 178.321 175.900 0.089 0.000 1.145 900 Y CA 0.707 58.864 58.100 0.095 0.000 1.203 900 Y CB -0.277 38.240 38.460 0.095 0.000 0.984 900 Y HN -0.017 nan 8.280 nan 0.000 0.533 901 V N -0.255 119.809 119.914 0.250 0.000 2.295 901 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 901 V C 2.125 178.353 176.094 0.224 0.000 1.049 901 V CA 1.742 64.154 62.300 0.187 0.000 1.024 901 V CB -0.680 31.255 31.823 0.187 0.000 0.648 901 V HN 0.274 nan 8.190 nan 0.000 0.447 902 I N -0.137 120.554 120.570 0.202 0.000 2.127 902 I HA -0.298 3.870 4.170 -0.002 0.000 0.241 902 I C 2.658 178.892 176.117 0.195 0.000 1.075 902 I CA 1.707 63.124 61.300 0.195 0.000 1.334 902 I CB -0.624 37.457 38.000 0.134 0.000 1.040 902 I HN 0.321 nan 8.210 nan 0.000 0.405 903 Q N 0.053 119.987 119.800 0.224 0.000 2.077 903 Q HA -0.321 4.017 4.340 -0.002 0.000 0.206 903 Q C 2.319 178.419 176.000 0.167 0.000 0.989 903 Q CA 1.944 57.909 55.803 0.270 0.000 0.853 903 Q CB -0.291 28.559 28.738 0.186 0.000 0.907 903 Q HN 0.379 nan 8.270 nan 0.000 0.418 904 K N 0.171 120.640 120.400 0.114 0.000 2.103 904 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 904 K C 1.668 178.244 176.600 -0.039 0.000 1.048 904 K CA 1.310 57.639 56.287 0.070 0.000 0.930 904 K CB -0.127 32.354 32.500 -0.032 0.000 0.716 904 K HN 0.059 nan 8.250 nan 0.000 0.444 905 F N -0.305 119.639 119.950 -0.010 0.000 2.202 905 F HA -0.156 4.370 4.527 -0.002 0.000 0.301 905 F C 1.683 177.332 175.800 -0.252 0.000 1.082 905 F CA 1.253 59.176 58.000 -0.127 0.000 1.313 905 F CB -0.405 38.515 39.000 -0.133 0.000 1.024 905 F HN 0.019 nan 8.300 nan 0.000 0.495 906 F N -0.013 119.970 119.950 0.056 0.000 2.234 906 F HA -0.135 4.391 4.527 -0.002 0.000 0.299 906 F C 2.250 177.658 175.800 -0.652 0.000 1.087 906 F CA 1.047 58.965 58.000 -0.136 0.000 1.340 906 F CB -0.348 38.633 39.000 -0.031 0.000 1.031 906 F HN 0.005 nan 8.300 nan 0.000 0.500 907 E N -0.587 119.221 120.200 -0.654 0.000 2.057 907 E HA -0.047 4.302 4.350 -0.002 0.000 0.190 907 E C 1.231 177.273 176.600 -0.929 0.000 0.969 907 E CA 0.976 56.644 56.400 -1.220 0.000 0.812 907 E CB -0.156 28.838 29.700 -1.177 0.000 0.777 907 E HN 0.366 nan 8.360 nan 0.000 0.455 908 F N 0.455 120.262 119.950 -0.239 0.000 2.653 908 F HA 0.297 4.823 4.527 -0.002 0.000 0.304 908 F C 1.099 176.830 175.800 -0.116 0.000 1.092 908 F CA -0.406 57.497 58.000 -0.162 0.000 1.279 908 F CB 0.700 39.592 39.000 -0.180 0.000 1.044 908 F HN -0.107 nan 8.300 nan 0.000 0.564 909 G N 0.073 108.895 108.800 0.036 0.000 2.522 909 G HA2 0.412 4.370 3.960 -0.002 0.000 0.304 909 G HA3 0.412 4.370 3.960 -0.002 0.000 0.304 909 G C -0.292 174.619 174.900 0.017 0.000 1.210 909 G CA -0.482 44.673 45.100 0.092 0.000 0.960 909 G HN 0.163 nan 8.290 nan 0.000 0.497 910 S N -0.410 115.270 115.700 -0.034 0.000 2.601 910 S HA 0.156 4.625 4.470 -0.002 0.000 0.271 910 S C 1.472 176.033 174.600 -0.066 0.000 1.305 910 S CA -0.566 57.601 58.200 -0.056 0.000 1.022 910 S CB 1.426 64.568 63.200 -0.096 0.000 0.940 910 S HN 0.550 nan 8.310 nan 0.000 0.525 911 L N 1.742 122.950 121.223 -0.025 0.000 2.021 911 L HA -0.141 4.198 4.340 -0.002 0.000 0.215 911 L C 2.333 179.183 176.870 -0.033 0.000 1.074 911 L CA 2.162 57.001 54.840 -0.001 0.000 0.760 911 L CB -0.982 41.085 42.059 0.013 0.000 0.889 911 L HN 0.869 nan 8.230 nan 0.000 0.433 912 E N -0.684 119.471 120.200 -0.075 0.000 2.130 912 E HA -0.280 4.069 4.350 -0.002 0.000 0.196 912 E C 2.171 178.657 176.600 -0.191 0.000 0.998 912 E CA 1.731 58.071 56.400 -0.100 0.000 0.806 912 E CB -0.314 29.322 29.700 -0.108 0.000 0.738 912 E HN 0.647 nan 8.360 nan 0.000 0.459 913 Q N 0.365 119.940 119.800 -0.374 0.000 2.083 913 Q HA -0.032 4.307 4.340 -0.002 0.000 0.198 913 Q C 1.962 177.817 176.000 -0.242 0.000 0.969 913 Q CA 1.057 56.432 55.803 -0.714 0.000 0.838 913 Q CB -0.038 27.968 28.738 -1.221 0.000 0.900 913 Q HN 0.180 nan 8.270 nan 0.000 0.436 914 K N 0.650 120.999 120.400 -0.084 0.000 2.032 914 K HA -0.147 4.172 4.320 -0.002 0.000 0.209 914 K C 2.058 178.788 176.600 0.216 0.000 1.048 914 K CA 1.222 57.589 56.287 0.132 0.000 0.927 914 K CB -0.205 32.443 32.500 0.247 0.000 0.712 914 K HN 0.162 nan 8.250 nan 0.000 0.441 915 L N 0.500 121.794 121.223 0.120 0.000 2.056 915 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 915 L C 2.667 179.613 176.870 0.127 0.000 1.078 915 L CA 1.098 56.008 54.840 0.118 0.000 0.749 915 L CB -0.736 41.363 42.059 0.067 0.000 0.901 915 L HN 0.228 nan 8.230 nan 0.000 0.433 916 A N 0.271 123.161 122.820 0.116 0.000 1.940 916 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 916 A C 2.251 179.950 177.584 0.191 0.000 1.176 916 A CA 1.538 53.677 52.037 0.171 0.000 0.631 916 A CB -0.624 18.543 19.000 0.277 0.000 0.814 916 A HN 0.390 nan 8.150 nan 0.000 0.446 917 L N -1.235 120.116 121.223 0.214 0.000 2.179 917 L HA -0.060 4.278 4.340 -0.002 0.000 0.208 917 L C 3.011 180.072 176.870 0.319 0.000 1.096 917 L CA 0.741 55.703 54.840 0.204 0.000 0.779 917 L CB -0.500 41.578 42.059 0.031 0.000 0.922 917 L HN 0.407 nan 8.230 nan 0.000 0.443 918 A N 0.964 123.992 122.820 0.346 0.000 1.978 918 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 918 A C 2.148 179.836 177.584 0.173 0.000 1.170 918 A CA 2.005 54.199 52.037 0.262 0.000 0.636 918 A CB -0.381 18.742 19.000 0.204 0.000 0.810 918 A HN 0.563 nan 8.150 nan 0.000 0.448 919 E N -0.518 119.772 120.200 0.151 0.000 2.230 919 E HA -0.053 4.296 4.350 -0.002 0.000 0.192 919 E C 1.918 178.586 176.600 0.114 0.000 0.987 919 E CA 0.692 57.156 56.400 0.107 0.000 0.841 919 E CB -0.207 29.545 29.700 0.086 0.000 0.783 919 E HN 0.421 nan 8.360 nan 0.000 0.481 920 R N 0.213 120.799 120.500 0.144 0.000 2.193 920 R HA 0.128 4.467 4.340 -0.002 0.000 0.213 920 R C 2.052 178.508 176.300 0.260 0.000 1.055 920 R CA 0.928 57.126 56.100 0.163 0.000 0.995 920 R CB -0.172 30.202 30.300 0.122 0.000 0.893 920 R HN 0.374 nan 8.270 nan 0.000 0.459 921 I N 1.044 121.761 120.570 0.245 0.000 2.406 921 I HA -0.124 4.045 4.170 -0.002 0.000 0.249 921 I C 1.454 177.684 176.117 0.188 0.000 1.122 921 I CA 0.366 61.831 61.300 0.275 0.000 1.431 921 I CB -0.356 37.774 38.000 0.217 0.000 1.087 921 I HN 0.068 nan 8.210 nan 0.000 0.424 922 R N 1.577 122.134 120.500 0.095 0.000 2.474 922 R HA 0.135 4.474 4.340 -0.002 0.000 0.290 922 R C 1.352 177.567 176.300 -0.140 0.000 0.918 922 R CA 0.728 56.828 56.100 -0.000 0.000 1.130 922 R CB -1.848 28.453 30.300 0.000 0.000 0.881 922 R HN 0.727 nan 8.270 nan 0.000 0.416 923 G N 0.435 109.136 108.800 -0.166 0.000 2.184 923 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.264 923 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.264 923 G C 0.721 175.385 174.900 -0.393 0.000 0.975 923 G CA 0.760 45.683 45.100 -0.295 0.000 0.642 923 G HN 1.041 nan 8.290 nan 0.000 0.536 924 H N -1.152 117.926 119.070 0.013 0.000 3.058 924 H HA 0.333 4.888 4.556 -0.002 0.000 0.266 924 H C 2.374 177.751 175.328 0.082 0.000 1.135 924 H CA 0.453 56.535 56.048 0.056 0.000 1.174 924 H CB 0.175 30.025 29.762 0.147 0.000 1.581 924 H HN 0.247 nan 8.280 nan 0.000 0.553 925 V N 1.392 121.382 119.914 0.126 0.000 2.278 925 V HA -0.287 3.831 4.120 -0.002 0.000 0.251 925 V C 2.500 178.631 176.094 0.061 0.000 1.062 925 V CA 2.097 64.449 62.300 0.087 0.000 1.038 925 V CB -0.481 31.370 31.823 0.046 0.000 0.646 925 V HN 0.223 nan 8.190 nan 0.000 0.447 926 L N -0.450 120.785 121.223 0.020 0.000 2.095 926 L HA -0.047 4.292 4.340 -0.002 0.000 0.204 926 L C 2.591 179.456 176.870 -0.007 0.000 1.080 926 L CA 2.203 57.023 54.840 -0.033 0.000 0.759 926 L CB -0.511 41.447 42.059 -0.169 0.000 0.914 926 L HN 0.304 nan 8.230 nan 0.000 0.439 927 S N -0.937 114.791 115.700 0.047 0.000 2.399 927 S HA -0.135 4.334 4.470 -0.002 0.000 0.231 927 S C 1.935 176.594 174.600 0.099 0.000 1.022 927 S CA 1.540 59.794 58.200 0.089 0.000 0.983 927 S CB -0.324 62.983 63.200 0.178 0.000 0.803 927 S HN 0.490 nan 8.310 nan 0.000 0.480 928 L N 0.532 121.826 121.223 0.118 0.000 2.162 928 L HA 0.177 4.516 4.340 -0.002 0.000 0.205 928 L C 2.840 179.718 176.870 0.014 0.000 1.086 928 L CA 0.856 55.734 54.840 0.064 0.000 0.778 928 L CB -0.535 41.581 42.059 0.094 0.000 0.928 928 L HN 0.364 nan 8.230 nan 0.000 0.446 929 A N 0.195 123.026 122.820 0.018 0.000 1.972 929 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 929 A C 2.038 179.610 177.584 -0.021 0.000 1.169 929 A CA 1.276 53.313 52.037 -0.001 0.000 0.635 929 A CB -0.555 18.450 19.000 0.009 0.000 0.810 929 A HN 0.413 nan 8.150 nan 0.000 0.446 930 L N -0.747 120.464 121.223 -0.021 0.000 2.591 930 L HA 0.088 4.427 4.340 -0.002 0.000 0.228 930 L C 1.132 177.972 176.870 -0.050 0.000 1.133 930 L CA -0.092 54.727 54.840 -0.034 0.000 0.880 930 L CB -0.148 41.895 42.059 -0.027 0.000 1.033 930 L HN 0.364 nan 8.230 nan 0.000 0.450 931 Q N 0.586 120.352 119.800 -0.056 0.000 2.222 931 Q HA 0.129 4.467 4.340 -0.002 0.000 0.252 931 Q C 0.745 176.644 176.000 -0.168 0.000 0.926 931 Q CA -0.188 55.560 55.803 -0.092 0.000 0.899 931 Q CB 2.212 30.912 28.738 -0.065 0.000 1.250 931 Q HN 0.155 nan 8.270 nan 0.000 0.441 932 M N 3.165 122.585 119.600 -0.299 0.000 2.159 932 M HA -0.195 4.284 4.480 -0.002 0.000 0.263 932 M C 0.342 176.285 176.300 -0.596 0.000 1.063 932 M CA 1.896 56.893 55.300 -0.506 0.000 1.110 932 M CB 0.135 32.279 32.600 -0.760 0.000 1.374 932 M HN 0.708 nan 8.290 nan 0.000 0.411 933 Y N -1.745 118.481 120.300 -0.123 0.000 2.441 933 Y HA 0.248 4.797 4.550 -0.002 0.000 0.288 933 Y C 2.457 178.265 175.900 -0.153 0.000 1.118 933 Y CA 0.452 58.455 58.100 -0.162 0.000 1.215 933 Y CB -0.772 37.580 38.460 -0.180 0.000 1.118 933 Y HN 0.252 nan 8.280 nan 0.000 0.547 934 G N 0.123 108.910 108.800 -0.022 0.000 2.432 934 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.219 934 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.219 934 G C 1.673 176.550 174.900 -0.038 0.000 1.135 934 G CA 1.264 46.332 45.100 -0.052 0.000 0.767 934 G HN 0.618 nan 8.290 nan 0.000 0.550 935 C N -0.041 119.226 119.300 -0.055 0.000 2.432 935 C HA 0.239 4.697 4.460 -0.002 0.000 0.282 935 C C 2.662 177.626 174.990 -0.043 0.000 1.388 935 C CA 0.265 59.257 59.018 -0.044 0.000 1.777 935 C CB -0.696 27.012 27.740 -0.053 0.000 1.882 935 C HN 0.248 nan 8.230 nan 0.000 0.520 936 R N 1.347 121.813 120.500 -0.057 0.000 2.073 936 R HA 0.053 4.392 4.340 -0.002 0.000 0.229 936 R C 2.344 178.629 176.300 -0.026 0.000 1.120 936 R CA 1.293 57.358 56.100 -0.059 0.000 0.967 936 R CB -1.111 29.129 30.300 -0.100 0.000 0.862 936 R HN 0.576 nan 8.270 nan 0.000 0.436 937 V N 1.794 121.704 119.914 -0.006 0.000 2.307 937 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 937 V C 2.467 178.557 176.094 -0.007 0.000 1.045 937 V CA 1.295 63.629 62.300 0.056 0.000 1.024 937 V CB -0.425 31.457 31.823 0.099 0.000 0.651 937 V HN 0.108 nan 8.190 nan 0.000 0.449 938 I N 0.173 120.730 120.570 -0.021 0.000 2.151 938 I HA -0.320 3.848 4.170 -0.002 0.000 0.243 938 I C 2.598 178.664 176.117 -0.086 0.000 1.080 938 I CA 1.880 63.147 61.300 -0.055 0.000 1.339 938 I CB -1.308 36.682 38.000 -0.017 0.000 1.039 938 I HN 0.447 nan 8.210 nan 0.000 0.409 939 Q N 0.339 120.108 119.800 -0.051 0.000 2.170 939 Q HA -0.238 4.101 4.340 -0.002 0.000 0.203 939 Q C 2.234 178.214 176.000 -0.033 0.000 0.976 939 Q CA 1.585 57.362 55.803 -0.043 0.000 0.858 939 Q CB -0.076 28.648 28.738 -0.024 0.000 0.907 939 Q HN 0.339 nan 8.270 nan 0.000 0.433 940 K N 0.487 120.881 120.400 -0.010 0.000 2.062 940 K HA -0.049 4.270 4.320 -0.002 0.000 0.205 940 K C 1.888 178.455 176.600 -0.056 0.000 1.051 940 K CA 1.051 57.390 56.287 0.087 0.000 0.941 940 K CB -0.227 32.367 32.500 0.156 0.000 0.719 940 K HN 0.176 nan 8.250 nan 0.000 0.440 941 A N 0.951 123.487 122.820 -0.474 0.000 1.873 941 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 941 A C 2.137 179.504 177.584 -0.362 0.000 1.193 941 A CA 1.797 53.276 52.037 -0.931 0.000 0.629 941 A CB -0.955 17.493 19.000 -0.920 0.000 0.826 941 A HN 0.322 nan 8.150 nan 0.000 0.447 942 L N -0.961 120.134 121.223 -0.214 0.000 2.127 942 L HA -0.218 4.121 4.340 -0.002 0.000 0.211 942 L C 2.610 179.397 176.870 -0.139 0.000 1.089 942 L CA 1.837 56.596 54.840 -0.136 0.000 0.757 942 L CB -0.355 41.644 42.059 -0.101 0.000 0.899 942 L HN 0.617 nan 8.230 nan 0.000 0.434 943 E N -0.496 119.615 120.200 -0.147 0.000 2.299 943 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 943 E C 1.362 177.679 176.600 -0.473 0.000 0.998 943 E CA 0.672 56.899 56.400 -0.288 0.000 0.851 943 E CB 0.238 29.764 29.700 -0.290 0.000 0.795 943 E HN 0.458 nan 8.360 nan 0.000 0.492 944 F N 0.484 120.379 119.950 -0.092 0.000 2.706 944 F HA 0.276 4.802 4.527 -0.002 0.000 0.313 944 F C 0.557 176.364 175.800 0.012 0.000 1.096 944 F CA -0.498 57.490 58.000 -0.021 0.000 1.219 944 F CB 0.648 39.680 39.000 0.054 0.000 1.051 944 F HN -0.052 nan 8.300 nan 0.000 0.568 945 I N -1.635 118.983 120.570 0.081 0.000 2.460 945 I HA 0.607 4.776 4.170 -0.002 0.000 0.298 945 I C -2.694 173.439 176.117 0.028 0.000 0.989 945 I CA -2.506 58.842 61.300 0.079 0.000 1.173 945 I CB 1.270 39.303 38.000 0.055 0.000 1.338 945 I HN -0.269 nan 8.210 nan 0.000 0.456 946 P HA 0.128 nan 4.420 nan 0.000 0.269 946 P C 0.683 177.985 177.300 0.005 0.000 1.217 946 P CA -0.075 63.035 63.100 0.017 0.000 0.783 946 P CB 0.700 32.416 31.700 0.027 0.000 0.898 947 S N 0.571 116.268 115.700 -0.005 0.000 2.393 947 S HA -0.276 4.193 4.470 -0.002 0.000 0.235 947 S C 1.620 176.222 174.600 0.004 0.000 1.061 947 S CA 1.985 60.181 58.200 -0.006 0.000 1.129 947 S CB -1.026 62.170 63.200 -0.007 0.000 1.011 947 S HN 0.640 nan 8.310 nan 0.000 0.436 948 D N 0.240 120.646 120.400 0.010 0.000 2.149 948 D HA -0.146 4.492 4.640 -0.002 0.000 0.194 948 D C 2.108 178.418 176.300 0.018 0.000 1.001 948 D CA 1.437 55.446 54.000 0.014 0.000 0.849 948 D CB -0.175 40.634 40.800 0.016 0.000 0.939 948 D HN 0.360 nan 8.370 nan 0.000 0.449 949 Q N -0.005 119.809 119.800 0.022 0.000 2.163 949 Q HA 0.030 4.369 4.340 -0.002 0.000 0.198 949 Q C 2.266 178.276 176.000 0.017 0.000 0.954 949 Q CA 0.644 56.464 55.803 0.028 0.000 0.851 949 Q CB -0.178 28.589 28.738 0.047 0.000 0.928 949 Q HN 0.388 nan 8.270 nan 0.000 0.459 950 Q N 0.423 120.226 119.800 0.005 0.000 2.029 950 Q HA -0.216 4.123 4.340 -0.002 0.000 0.209 950 Q C 1.633 177.643 176.000 0.018 0.000 0.999 950 Q CA 1.563 57.364 55.803 -0.003 0.000 0.857 950 Q CB -0.308 28.419 28.738 -0.019 0.000 0.926 950 Q HN 0.430 nan 8.270 nan 0.000 0.415 951 N N 0.588 119.301 118.700 0.022 0.000 2.166 951 N HA -0.156 4.582 4.740 -0.002 0.000 0.186 951 N C 1.525 177.052 175.510 0.028 0.000 1.019 951 N CA 1.144 54.216 53.050 0.036 0.000 0.856 951 N CB -0.239 38.266 38.487 0.029 0.000 0.993 951 N HN 0.350 nan 8.380 nan 0.000 0.426 952 E N 0.617 120.828 120.200 0.018 0.000 2.031 952 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 952 E C 1.972 178.575 176.600 0.005 0.000 0.994 952 E CA 0.809 57.214 56.400 0.008 0.000 0.800 952 E CB -0.096 29.612 29.700 0.013 0.000 0.752 952 E HN 0.273 nan 8.360 nan 0.000 0.447 953 M N 0.551 120.160 119.600 0.016 0.000 2.065 953 M HA -0.172 4.307 4.480 -0.002 0.000 0.259 953 M C 2.422 178.736 176.300 0.023 0.000 1.071 953 M CA 1.300 56.611 55.300 0.018 0.000 1.109 953 M CB -0.153 32.456 32.600 0.016 0.000 1.313 953 M HN 0.050 nan 8.290 nan 0.000 0.408 954 V N 0.527 120.471 119.914 0.049 0.000 2.794 954 V HA -0.294 3.825 4.120 -0.002 0.000 0.260 954 V C 2.092 178.212 176.094 0.043 0.000 1.103 954 V CA 1.853 64.224 62.300 0.117 0.000 1.125 954 V CB -0.689 31.245 31.823 0.184 0.000 0.702 954 V HN 0.478 nan 8.190 nan 0.000 0.494 955 R N -0.375 120.093 120.500 -0.054 0.000 2.148 955 R HA -0.092 4.247 4.340 -0.002 0.000 0.227 955 R C 2.037 178.196 176.300 -0.235 0.000 1.103 955 R CA 1.381 57.356 56.100 -0.209 0.000 0.983 955 R CB -0.137 30.092 30.300 -0.119 0.000 0.874 955 R HN 0.623 nan 8.270 nan 0.000 0.451 956 E N 0.035 120.172 120.200 -0.106 0.000 2.478 956 E HA -0.119 4.230 4.350 -0.002 0.000 0.198 956 E C 0.930 177.534 176.600 0.007 0.000 1.046 956 E CA 0.536 56.907 56.400 -0.049 0.000 0.870 956 E CB 0.234 29.924 29.700 -0.016 0.000 0.818 956 E HN 0.185 nan 8.360 nan 0.000 0.527 957 L N 0.432 121.630 121.223 -0.041 0.000 2.354 957 L HA 0.041 4.380 4.340 -0.002 0.000 0.212 957 L C 0.992 177.856 176.870 -0.009 0.000 1.091 957 L CA 0.476 55.370 54.840 0.091 0.000 0.828 957 L CB -0.097 42.087 42.059 0.210 0.000 0.973 957 L HN -0.058 nan 8.230 nan 0.000 0.461 958 D N 1.065 121.169 120.400 -0.493 0.000 2.581 958 D HA 0.135 4.774 4.640 -0.002 0.000 0.238 958 D C 1.277 177.391 176.300 -0.309 0.000 1.145 958 D CA 1.531 55.206 54.000 -0.542 0.000 0.866 958 D CB 0.580 40.895 40.800 -0.809 0.000 1.151 958 D HN 0.405 nan 8.370 nan 0.000 0.500 959 G N 4.123 112.772 108.800 -0.253 0.000 2.176 959 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.232 959 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.232 959 G C 0.622 175.124 174.900 -0.664 0.000 0.986 959 G CA 0.114 44.944 45.100 -0.450 0.000 0.643 959 G HN 0.700 nan 8.290 nan 0.000 0.522 960 H N -0.813 118.269 119.070 0.019 0.000 2.985 960 H HA 0.310 4.864 4.556 -0.002 0.000 0.246 960 H C 1.832 177.188 175.328 0.047 0.000 1.181 960 H CA 0.452 56.512 56.048 0.020 0.000 0.972 960 H CB 0.120 29.887 29.762 0.009 0.000 2.016 960 H HN 0.227 nan 8.280 nan 0.000 0.672 961 V N 0.619 120.621 119.914 0.147 0.000 2.295 961 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 961 V C 2.343 178.472 176.094 0.057 0.000 1.049 961 V CA 1.284 63.678 62.300 0.158 0.000 1.024 961 V CB -0.306 31.642 31.823 0.208 0.000 0.648 961 V HN 0.181 nan 8.190 nan 0.000 0.447 962 L N 0.005 121.217 121.223 -0.017 0.000 2.046 962 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 962 L C 2.389 179.214 176.870 -0.076 0.000 1.077 962 L CA 1.744 56.516 54.840 -0.113 0.000 0.747 962 L CB -1.091 40.887 42.059 -0.135 0.000 0.896 962 L HN 0.299 nan 8.230 nan 0.000 0.432 963 K N -0.914 119.483 120.400 -0.005 0.000 2.032 963 K HA -0.195 4.123 4.320 -0.002 0.000 0.209 963 K C 2.216 178.820 176.600 0.006 0.000 1.048 963 K CA 1.950 58.245 56.287 0.013 0.000 0.927 963 K CB -0.226 32.315 32.500 0.068 0.000 0.712 963 K HN 0.371 nan 8.250 nan 0.000 0.441 964 C N 0.243 119.559 119.300 0.026 0.000 2.440 964 C HA -0.042 4.417 4.460 -0.002 0.000 0.278 964 C C 2.624 177.603 174.990 -0.020 0.000 1.295 964 C CA 0.321 59.346 59.018 0.011 0.000 1.738 964 C CB -0.526 27.240 27.740 0.043 0.000 1.987 964 C HN 0.310 nan 8.230 nan 0.000 0.492 965 V N 0.967 120.863 119.914 -0.029 0.000 2.392 965 V HA -0.230 3.889 4.120 -0.002 0.000 0.249 965 V C 2.108 178.148 176.094 -0.090 0.000 1.059 965 V CA 1.930 64.191 62.300 -0.064 0.000 1.051 965 V CB -0.477 31.295 31.823 -0.085 0.000 0.658 965 V HN 0.591 nan 8.190 nan 0.000 0.455 966 K N -0.432 119.900 120.400 -0.112 0.000 2.404 966 K HA 0.095 4.414 4.320 -0.002 0.000 0.194 966 K C 0.306 177.059 176.600 0.254 0.000 1.023 966 K CA -0.044 56.223 56.287 -0.034 0.000 1.094 966 K CB 0.105 32.522 32.500 -0.139 0.000 0.841 966 K HN 0.535 nan 8.250 nan 0.000 0.523 967 D N 0.490 120.955 120.400 0.109 0.000 2.210 967 D HA -0.017 4.621 4.640 -0.002 0.000 0.249 967 D C 1.110 177.330 176.300 -0.133 0.000 1.078 967 D CA -0.301 53.727 54.000 0.047 0.000 0.875 967 D CB 1.118 41.913 40.800 -0.009 0.000 1.175 967 D HN 0.102 nan 8.370 nan 0.000 0.440 968 Q N 2.573 122.284 119.800 -0.148 0.000 2.170 968 Q HA -0.178 4.160 4.340 -0.002 0.000 0.203 968 Q C 0.688 176.523 176.000 -0.275 0.000 0.976 968 Q CA 1.128 56.676 55.803 -0.424 0.000 0.858 968 Q CB -0.045 28.614 28.738 -0.132 0.000 0.907 968 Q HN 0.382 nan 8.270 nan 0.000 0.433 969 N N 0.744 119.360 118.700 -0.140 0.000 2.349 969 N HA 0.005 4.744 4.740 -0.002 0.000 0.180 969 N C 2.022 177.500 175.510 -0.053 0.000 1.024 969 N CA 1.205 54.214 53.050 -0.068 0.000 0.869 969 N CB -0.631 37.803 38.487 -0.090 0.000 1.022 969 N HN 0.397 nan 8.380 nan 0.000 0.433 970 G N 1.919 110.674 108.800 -0.075 0.000 2.450 970 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.220 970 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.220 970 G C 1.422 176.277 174.900 -0.074 0.000 1.130 970 G CA 1.395 46.464 45.100 -0.052 0.000 0.760 970 G HN 0.583 nan 8.290 nan 0.000 0.557 971 N N -0.570 118.030 118.700 -0.167 0.000 2.244 971 N HA -0.149 4.589 4.740 -0.002 0.000 0.183 971 N C 1.826 177.195 175.510 -0.236 0.000 1.016 971 N CA 1.432 54.353 53.050 -0.215 0.000 0.866 971 N CB -0.571 37.729 38.487 -0.312 0.000 0.980 971 N HN 0.375 nan 8.380 nan 0.000 0.430 972 H N -0.589 118.409 119.070 -0.120 0.000 2.462 972 H HA 0.079 4.634 4.556 -0.002 0.000 0.292 972 H C 1.902 177.186 175.328 -0.073 0.000 1.049 972 H CA 1.076 57.066 56.048 -0.097 0.000 1.334 972 H CB 0.131 29.827 29.762 -0.110 0.000 1.404 972 H HN 0.159 nan 8.280 nan 0.000 0.544 973 V N 0.610 120.546 119.914 0.036 0.000 2.307 973 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 973 V C 2.751 178.842 176.094 -0.005 0.000 1.045 973 V CA 1.177 63.482 62.300 0.009 0.000 1.024 973 V CB -0.559 31.268 31.823 0.007 0.000 0.651 973 V HN 0.167 nan 8.190 nan 0.000 0.449 974 V N -0.220 119.688 119.914 -0.010 0.000 2.324 974 V HA -0.376 3.742 4.120 -0.002 0.000 0.250 974 V C 2.425 178.489 176.094 -0.051 0.000 1.060 974 V CA 2.280 64.571 62.300 -0.015 0.000 1.042 974 V CB -0.862 30.961 31.823 0.000 0.000 0.650 974 V HN 0.600 nan 8.190 nan 0.000 0.450 975 Q N -0.528 119.240 119.800 -0.054 0.000 2.123 975 Q HA -0.215 4.124 4.340 -0.002 0.000 0.199 975 Q C 2.369 178.325 176.000 -0.073 0.000 0.966 975 Q CA 1.299 57.066 55.803 -0.060 0.000 0.845 975 Q CB -0.196 28.520 28.738 -0.036 0.000 0.907 975 Q HN 0.412 nan 8.270 nan 0.000 0.439 976 K N 0.839 121.207 120.400 -0.053 0.000 2.097 976 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 976 K C 1.878 178.411 176.600 -0.111 0.000 1.049 976 K CA 1.263 57.503 56.287 -0.078 0.000 0.933 976 K CB -0.655 31.814 32.500 -0.051 0.000 0.717 976 K HN 0.209 nan 8.250 nan 0.000 0.442 977 C N 0.158 119.407 119.300 -0.086 0.000 2.413 977 C HA -0.091 4.367 4.460 -0.002 0.000 0.277 977 C C 2.501 177.405 174.990 -0.144 0.000 1.228 977 C CA 0.932 59.896 59.018 -0.089 0.000 1.731 977 C CB -0.958 26.753 27.740 -0.049 0.000 2.042 977 C HN 0.486 nan 8.230 nan 0.000 0.468 978 I N 0.889 121.363 120.570 -0.160 0.000 2.194 978 I HA -0.256 3.912 4.170 -0.002 0.000 0.246 978 I C 2.451 178.345 176.117 -0.373 0.000 1.093 978 I CA 1.802 62.985 61.300 -0.194 0.000 1.355 978 I CB -0.632 37.286 38.000 -0.137 0.000 1.046 978 I HN 0.473 nan 8.210 nan 0.000 0.413 979 E N -0.563 119.364 120.200 -0.456 0.000 2.274 979 E HA -0.125 4.224 4.350 -0.002 0.000 0.194 979 E C 1.934 178.264 176.600 -0.451 0.000 0.996 979 E CA 1.007 56.964 56.400 -0.739 0.000 0.840 979 E CB 0.085 29.528 29.700 -0.428 0.000 0.772 979 E HN 0.548 nan 8.360 nan 0.000 0.491 980 C N -0.509 118.625 119.300 -0.277 0.000 3.095 980 C HA 0.220 4.679 4.460 -0.002 0.000 0.472 980 C C 0.736 175.639 174.990 -0.144 0.000 1.348 980 C CA -0.530 58.370 59.018 -0.196 0.000 2.206 980 C CB 0.549 28.183 27.740 -0.176 0.000 3.088 980 C HN 0.012 nan 8.230 nan 0.000 0.599 981 V N 2.224 122.063 119.914 -0.126 0.000 2.732 981 V HA 0.162 4.281 4.120 -0.002 0.000 0.297 981 V C 0.105 176.155 176.094 -0.075 0.000 1.060 981 V CA -0.161 62.090 62.300 -0.081 0.000 1.038 981 V CB 0.628 32.421 31.823 -0.051 0.000 1.003 981 V HN 0.459 nan 8.190 nan 0.000 0.481 982 Q N 5.415 125.186 119.800 -0.049 0.000 2.308 982 Q HA -0.013 4.326 4.340 -0.002 0.000 0.313 982 Q C -1.292 174.685 176.000 -0.038 0.000 1.075 982 Q CA -0.671 55.110 55.803 -0.036 0.000 0.995 982 Q CB 0.507 29.234 28.738 -0.019 0.000 1.107 982 Q HN 0.534 nan 8.270 nan 0.000 0.380 983 P HA -0.235 nan 4.420 nan 0.000 0.218 983 P C 0.797 178.069 177.300 -0.046 0.000 1.149 983 P CA 1.240 64.309 63.100 -0.052 0.000 0.817 983 P CB 0.158 31.835 31.700 -0.038 0.000 0.785 984 Q N 0.636 120.422 119.800 -0.023 0.000 2.364 984 Q HA -0.064 4.274 4.340 -0.002 0.000 0.209 984 Q C 1.467 177.475 176.000 0.013 0.000 0.977 984 Q CA 1.701 57.499 55.803 -0.008 0.000 0.885 984 Q CB -1.318 27.420 28.738 -0.001 0.000 0.941 984 Q HN 0.351 nan 8.270 nan 0.000 0.464 985 S N -0.639 115.075 115.700 0.022 0.000 2.556 985 S HA 0.185 4.653 4.470 -0.002 0.000 0.216 985 S C 1.191 175.877 174.600 0.143 0.000 0.970 985 S CA -0.269 57.981 58.200 0.083 0.000 0.912 985 S CB 0.184 63.431 63.200 0.079 0.000 0.790 985 S HN 0.120 nan 8.310 nan 0.000 0.504 986 L N 1.302 122.503 121.223 -0.037 0.000 2.693 986 L HA 0.385 4.724 4.340 -0.002 0.000 0.235 986 L C 2.139 178.739 176.870 -0.450 0.000 1.127 986 L CA 0.337 54.953 54.840 -0.374 0.000 0.914 986 L CB -0.615 41.218 42.059 -0.377 0.000 1.193 986 L HN 0.131 nan 8.230 nan 0.000 0.502 987 Q N 0.204 119.930 119.800 -0.123 0.000 2.224 987 Q HA -0.281 4.058 4.340 -0.002 0.000 0.213 987 Q C 2.229 178.204 176.000 -0.041 0.000 0.998 987 Q CA 2.351 58.120 55.803 -0.058 0.000 0.895 987 Q CB -0.491 28.267 28.738 0.033 0.000 0.926 987 Q HN 0.678 nan 8.270 nan 0.000 0.417 988 F N -1.217 118.736 119.950 0.005 0.000 2.202 988 F HA -0.137 4.388 4.527 -0.002 0.000 0.301 988 F C 1.993 177.817 175.800 0.039 0.000 1.082 988 F CA 0.731 58.740 58.000 0.014 0.000 1.313 988 F CB -0.902 38.100 39.000 0.003 0.000 1.024 988 F HN -0.045 nan 8.300 nan 0.000 0.495 989 I N 0.731 120.955 120.570 -0.577 0.000 2.113 989 I HA -0.284 3.885 4.170 -0.002 0.000 0.238 989 I C 2.563 178.659 176.117 -0.036 0.000 1.070 989 I CA 1.073 62.207 61.300 -0.277 0.000 1.332 989 I CB -0.677 37.056 38.000 -0.445 0.000 1.044 989 I HN 0.118 nan 8.210 nan 0.000 0.402 990 I N 0.970 121.461 120.570 -0.132 0.000 2.194 990 I HA -0.322 3.847 4.170 -0.002 0.000 0.246 990 I C 2.218 178.375 176.117 0.067 0.000 1.093 990 I CA 1.790 63.055 61.300 -0.059 0.000 1.355 990 I CB -1.460 36.490 38.000 -0.084 0.000 1.046 990 I HN 0.301 nan 8.210 nan 0.000 0.413 991 D N 1.053 121.493 120.400 0.068 0.000 2.104 991 D HA -0.135 4.504 4.640 -0.002 0.000 0.194 991 D C 2.221 178.587 176.300 0.111 0.000 0.994 991 D CA 1.735 55.789 54.000 0.089 0.000 0.830 991 D CB -0.194 40.662 40.800 0.093 0.000 0.959 991 D HN 0.343 nan 8.370 nan 0.000 0.452 992 A N -0.415 122.491 122.820 0.142 0.000 2.121 992 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 992 A C 1.774 179.384 177.584 0.043 0.000 1.154 992 A CA 0.669 52.764 52.037 0.097 0.000 0.679 992 A CB -0.728 18.340 19.000 0.114 0.000 0.795 992 A HN 0.144 nan 8.150 nan 0.000 0.458 993 F N -0.065 119.871 119.950 -0.023 0.000 2.710 993 F HA 0.157 4.683 4.527 -0.002 0.000 0.298 993 F C 1.178 176.972 175.800 -0.011 0.000 1.137 993 F CA 0.405 58.388 58.000 -0.029 0.000 1.444 993 F CB 0.148 39.121 39.000 -0.045 0.000 1.111 993 F HN -0.003 nan 8.300 nan 0.000 0.580 994 K N 0.368 120.851 120.400 0.138 0.000 2.453 994 K HA 0.167 4.486 4.320 -0.002 0.000 0.280 994 K C 1.245 177.874 176.600 0.049 0.000 1.045 994 K CA 0.958 57.297 56.287 0.087 0.000 1.059 994 K CB -0.072 32.468 32.500 0.066 0.000 0.901 994 K HN 0.424 nan 8.250 nan 0.000 0.475 995 G N 3.265 112.102 108.800 0.062 0.000 2.212 995 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.266 995 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.266 995 G C 0.658 175.572 174.900 0.023 0.000 0.978 995 G CA 0.280 45.410 45.100 0.050 0.000 0.632 995 G HN 0.654 nan 8.290 nan 0.000 0.537 996 Q N -0.368 119.424 119.800 -0.015 0.000 2.352 996 Q HA 0.316 4.655 4.340 -0.002 0.000 0.212 996 Q C 2.718 178.670 176.000 -0.081 0.000 0.888 996 Q CA 0.820 56.558 55.803 -0.108 0.000 0.934 996 Q CB 0.160 28.724 28.738 -0.290 0.000 1.093 996 Q HN 0.507 nan 8.270 nan 0.000 0.523 997 V N 1.036 120.980 119.914 0.050 0.000 2.380 997 V HA -0.270 3.849 4.120 -0.002 0.000 0.251 997 V C 1.964 178.089 176.094 0.052 0.000 1.063 997 V CA 1.953 64.333 62.300 0.133 0.000 1.055 997 V CB -0.792 31.139 31.823 0.181 0.000 0.657 997 V HN 0.252 nan 8.190 nan 0.000 0.455 998 F N 1.204 121.040 119.950 -0.190 0.000 2.084 998 F HA -0.122 4.404 4.527 -0.002 0.000 0.296 998 F C 2.391 178.098 175.800 -0.154 0.000 1.111 998 F CA 1.667 59.495 58.000 -0.286 0.000 1.224 998 F CB -0.431 38.178 39.000 -0.652 0.000 0.991 998 F HN 0.077 nan 8.300 nan 0.000 0.471 999 A N 0.628 123.362 122.820 -0.143 0.000 1.917 999 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 999 A C 2.212 179.671 177.584 -0.208 0.000 1.182 999 A CA 2.024 53.949 52.037 -0.187 0.000 0.633 999 A CB -1.240 17.711 19.000 -0.082 0.000 0.819 999 A HN 0.531 nan 8.150 nan 0.000 0.448 1000 L N -0.704 120.406 121.223 -0.189 0.000 2.240 1000 L HA -0.050 4.289 4.340 -0.002 0.000 0.211 1000 L C 2.487 179.320 176.870 -0.061 0.000 1.106 1000 L CA 1.003 55.753 54.840 -0.150 0.000 0.793 1000 L CB -0.157 41.759 42.059 -0.239 0.000 0.927 1000 L HN 0.299 nan 8.230 nan 0.000 0.446 1001 S N -0.945 114.696 115.700 -0.098 0.000 2.461 1001 S HA -0.090 4.379 4.470 -0.002 0.000 0.228 1001 S C 1.817 176.344 174.600 -0.122 0.000 1.005 1001 S CA 1.427 59.581 58.200 -0.078 0.000 0.942 1001 S CB -0.120 63.041 63.200 -0.065 0.000 0.776 1001 S HN 0.577 nan 8.310 nan 0.000 0.514 1002 T N -0.985 113.413 114.554 -0.259 0.000 3.086 1002 T HA 0.118 4.467 4.350 -0.002 0.000 0.250 1002 T C 0.305 174.956 174.700 -0.081 0.000 1.074 1002 T CA -0.226 61.742 62.100 -0.220 0.000 0.988 1002 T CB -0.195 68.344 68.868 -0.549 0.000 0.988 1002 T HN 0.349 nan 8.240 nan 0.000 0.530 1003 H N 2.524 121.447 119.070 -0.244 0.000 2.502 1003 H HA 0.264 4.819 4.556 -0.002 0.000 0.327 1003 H C -1.817 173.108 175.328 -0.673 0.000 1.099 1003 H CA -2.141 53.697 56.048 -0.351 0.000 1.323 1003 H CB 2.435 32.033 29.762 -0.274 0.000 1.450 1003 H HN -0.086 nan 8.280 nan 0.000 0.502 1004 P HA -0.155 nan 4.420 nan 0.000 0.218 1004 P C 0.654 177.586 177.300 -0.613 0.000 1.148 1004 P CA 1.507 63.709 63.100 -1.497 0.000 0.822 1004 P CB 0.100 31.030 31.700 -1.283 0.000 0.784 1005 Y N -0.780 119.471 120.300 -0.082 0.000 2.396 1005 Y HA 0.223 4.772 4.550 -0.002 0.000 0.292 1005 Y C 2.954 178.844 175.900 -0.018 0.000 1.128 1005 Y CA 0.173 58.256 58.100 -0.028 0.000 1.194 1005 Y CB -1.097 37.373 38.460 0.016 0.000 1.124 1005 Y HN -0.082 nan 8.280 nan 0.000 0.543 1006 G N 0.722 109.650 108.800 0.212 0.000 2.469 1006 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.220 1006 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.220 1006 G C 1.663 176.591 174.900 0.047 0.000 1.136 1006 G CA 1.486 46.610 45.100 0.040 0.000 0.759 1006 G HN 0.626 nan 8.290 nan 0.000 0.562 1007 C N 0.034 119.328 119.300 -0.009 0.000 2.435 1007 C HA 0.199 4.658 4.460 -0.002 0.000 0.279 1007 C C 2.730 177.704 174.990 -0.027 0.000 1.321 1007 C CA 0.502 59.513 59.018 -0.012 0.000 1.752 1007 C CB -0.816 26.923 27.740 -0.001 0.000 1.959 1007 C HN 0.306 nan 8.230 nan 0.000 0.500 1008 R N 1.525 122.003 120.500 -0.036 0.000 2.075 1008 R HA -0.007 4.332 4.340 -0.002 0.000 0.232 1008 R C 2.365 178.623 176.300 -0.071 0.000 1.126 1008 R CA 1.430 57.499 56.100 -0.052 0.000 0.963 1008 R CB -1.221 29.049 30.300 -0.049 0.000 0.858 1008 R HN 0.573 nan 8.270 nan 0.000 0.435 1009 V N 2.024 121.909 119.914 -0.049 0.000 2.295 1009 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 1009 V C 2.561 178.562 176.094 -0.156 0.000 1.049 1009 V CA 1.423 63.681 62.300 -0.070 0.000 1.024 1009 V CB -0.463 31.374 31.823 0.023 0.000 0.648 1009 V HN 0.149 nan 8.190 nan 0.000 0.447 1010 I N 0.138 120.634 120.570 -0.124 0.000 2.118 1010 I HA -0.336 3.833 4.170 -0.002 0.000 0.241 1010 I C 2.689 178.649 176.117 -0.262 0.000 1.070 1010 I CA 1.976 63.157 61.300 -0.197 0.000 1.327 1010 I CB -1.241 36.718 38.000 -0.069 0.000 1.034 1010 I HN 0.451 nan 8.210 nan 0.000 0.405 1011 Q N -0.078 119.554 119.800 -0.280 0.000 2.152 1011 Q HA -0.217 4.122 4.340 -0.002 0.000 0.206 1011 Q C 2.345 178.065 176.000 -0.467 0.000 0.985 1011 Q CA 1.315 56.788 55.803 -0.551 0.000 0.863 1011 Q CB -0.163 28.317 28.738 -0.430 0.000 0.904 1011 Q HN 0.404 nan 8.270 nan 0.000 0.422 1012 R N 0.526 120.889 120.500 -0.229 0.000 2.066 1012 R HA -0.062 4.277 4.340 -0.002 0.000 0.232 1012 R C 2.228 178.471 176.300 -0.096 0.000 1.131 1012 R CA 1.087 57.134 56.100 -0.089 0.000 0.955 1012 R CB -0.798 29.498 30.300 -0.006 0.000 0.851 1012 R HN 0.361 nan 8.270 nan 0.000 0.432 1013 I N 1.222 121.682 120.570 -0.183 0.000 2.151 1013 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 1013 I C 2.146 178.154 176.117 -0.182 0.000 1.080 1013 I CA 1.421 62.597 61.300 -0.208 0.000 1.339 1013 I CB -0.389 37.406 38.000 -0.342 0.000 1.039 1013 I HN 0.071 nan 8.210 nan 0.000 0.409 1014 L N 0.042 121.134 121.223 -0.218 0.000 2.450 1014 L HA -0.179 4.160 4.340 -0.002 0.000 0.224 1014 L C 2.077 178.883 176.870 -0.106 0.000 1.149 1014 L CA 1.064 55.817 54.840 -0.144 0.000 0.816 1014 L CB -0.502 41.475 42.059 -0.136 0.000 0.932 1014 L HN 0.322 nan 8.230 nan 0.000 0.449 1015 E N -1.755 118.318 120.200 -0.212 0.000 2.251 1015 E HA -0.017 4.332 4.350 -0.002 0.000 0.194 1015 E C 1.573 177.874 176.600 -0.498 0.000 0.964 1015 E CA 0.339 56.515 56.400 -0.374 0.000 0.868 1015 E CB 0.364 29.718 29.700 -0.577 0.000 0.828 1015 E HN 0.532 nan 8.360 nan 0.000 0.481 1016 H N -1.282 117.737 119.070 -0.085 0.000 2.381 1016 H HA 0.196 4.751 4.556 -0.002 0.000 0.252 1016 H C 0.650 175.926 175.328 -0.087 0.000 0.920 1016 H CA -0.136 55.862 56.048 -0.083 0.000 1.100 1016 H CB -0.247 29.458 29.762 -0.095 0.000 1.435 1016 H HN 0.055 nan 8.280 nan 0.000 0.454 1017 C N 3.683 122.986 119.300 0.006 0.000 2.597 1017 C HA 0.035 4.494 4.460 -0.002 0.000 0.412 1017 C C 1.272 176.237 174.990 -0.042 0.000 1.348 1017 C CA -0.188 58.800 59.018 -0.049 0.000 1.769 1017 C CB -0.806 26.869 27.740 -0.109 0.000 2.641 1017 C HN 0.182 nan 8.230 nan 0.000 0.612 1018 L N 6.441 127.642 121.223 -0.036 0.000 2.461 1018 L HA 0.119 4.458 4.340 -0.002 0.000 0.259 1018 L C -1.172 175.684 176.870 -0.024 0.000 1.248 1018 L CA -0.836 53.989 54.840 -0.025 0.000 0.823 1018 L CB -0.184 41.863 42.059 -0.020 0.000 1.111 1018 L HN 0.472 nan 8.230 nan 0.000 0.516 1019 P HA -0.144 nan 4.420 nan 0.000 0.217 1019 P C 0.678 177.975 177.300 -0.006 0.000 1.150 1019 P CA 1.187 64.283 63.100 -0.007 0.000 0.832 1019 P CB -0.061 31.638 31.700 -0.001 0.000 0.787 1020 D N -0.678 119.718 120.400 -0.007 0.000 2.348 1020 D HA -0.147 4.491 4.640 -0.002 0.000 0.216 1020 D C 1.550 177.843 176.300 -0.012 0.000 0.970 1020 D CA 0.825 54.822 54.000 -0.005 0.000 0.889 1020 D CB -0.449 40.349 40.800 -0.003 0.000 0.912 1020 D HN 0.316 nan 8.370 nan 0.000 0.524 1021 Q N 0.177 119.962 119.800 -0.025 0.000 2.324 1021 Q HA -0.016 4.323 4.340 -0.002 0.000 0.207 1021 Q C 2.230 178.200 176.000 -0.051 0.000 0.928 1021 Q CA 1.318 57.095 55.803 -0.043 0.000 0.890 1021 Q CB 0.157 28.858 28.738 -0.063 0.000 1.001 1021 Q HN 0.429 nan 8.270 nan 0.000 0.517 1022 T N -0.379 114.148 114.554 -0.045 0.000 2.995 1022 T HA -0.065 4.283 4.350 -0.002 0.000 0.269 1022 T C 1.785 176.476 174.700 -0.016 0.000 1.091 1022 T CA 0.371 62.444 62.100 -0.046 0.000 1.128 1022 T CB -0.092 68.754 68.868 -0.038 0.000 0.891 1022 T HN 0.041 nan 8.240 nan 0.000 0.492 1023 L N 3.097 124.321 121.223 0.001 0.000 1.970 1023 L HA 0.064 4.403 4.340 -0.002 0.000 0.212 1023 L C -0.540 176.351 176.870 0.034 0.000 1.071 1023 L CA 1.958 56.813 54.840 0.024 0.000 0.751 1023 L CB -1.289 40.784 42.059 0.022 0.000 0.889 1023 L HN 0.130 nan 8.230 nan 0.000 0.432 1024 P HA -0.181 nan 4.420 nan 0.000 0.215 1024 P C 2.040 179.366 177.300 0.043 0.000 1.153 1024 P CA 1.623 64.745 63.100 0.037 0.000 0.853 1024 P CB -0.219 31.500 31.700 0.031 0.000 0.788 1025 I N -0.574 120.005 120.570 0.016 0.000 2.179 1025 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 1025 I C 2.713 178.829 176.117 -0.002 0.000 1.088 1025 I CA 1.255 62.559 61.300 0.006 0.000 1.357 1025 I CB -1.591 36.370 38.000 -0.065 0.000 1.051 1025 I HN -0.058 nan 8.210 nan 0.000 0.409 1026 L N 0.986 122.199 121.223 -0.017 0.000 1.989 1026 L HA -0.235 4.104 4.340 -0.002 0.000 0.211 1026 L C 3.102 179.971 176.870 -0.002 0.000 1.071 1026 L CA 2.232 57.032 54.840 -0.066 0.000 0.749 1026 L CB -1.183 40.892 42.059 0.027 0.000 0.890 1026 L HN 0.346 nan 8.230 nan 0.000 0.431 1027 E N 0.173 120.447 120.200 0.125 0.000 2.171 1027 E HA -0.281 4.067 4.350 -0.002 0.000 0.197 1027 E C 1.914 178.594 176.600 0.133 0.000 0.997 1027 E CA 1.749 58.252 56.400 0.173 0.000 0.810 1027 E CB -0.630 29.138 29.700 0.113 0.000 0.738 1027 E HN 0.666 nan 8.360 nan 0.000 0.467 1028 E N -0.460 119.805 120.200 0.108 0.000 2.076 1028 E HA 0.030 4.379 4.350 -0.002 0.000 0.190 1028 E C 2.383 179.104 176.600 0.201 0.000 0.979 1028 E CA 0.693 57.191 56.400 0.164 0.000 0.807 1028 E CB -0.115 29.688 29.700 0.172 0.000 0.761 1028 E HN 0.529 nan 8.360 nan 0.000 0.454 1029 L N 0.911 122.176 121.223 0.070 0.000 2.079 1029 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 1029 L C 2.457 179.326 176.870 -0.002 0.000 1.081 1029 L CA 1.039 55.887 54.840 0.015 0.000 0.752 1029 L CB -0.647 41.328 42.059 -0.140 0.000 0.896 1029 L HN 0.243 nan 8.230 nan 0.000 0.433 1030 H N -0.361 118.764 119.070 0.091 0.000 2.428 1030 H HA -0.121 4.433 4.556 -0.002 0.000 0.296 1030 H C 2.257 177.589 175.328 0.006 0.000 1.062 1030 H CA 1.063 57.139 56.048 0.047 0.000 1.350 1030 H CB -0.060 29.719 29.762 0.027 0.000 1.403 1030 H HN 0.472 nan 8.280 nan 0.000 0.533 1031 Q N -0.097 119.753 119.800 0.083 0.000 2.170 1031 Q HA -0.113 4.226 4.340 -0.002 0.000 0.203 1031 Q C 0.846 176.650 176.000 -0.326 0.000 0.976 1031 Q CA 1.063 56.777 55.803 -0.149 0.000 0.858 1031 Q CB 0.189 28.776 28.738 -0.252 0.000 0.907 1031 Q HN 0.672 nan 8.270 nan 0.000 0.433 1032 H N -1.966 117.126 119.070 0.036 0.000 2.674 1032 H HA 0.106 4.661 4.556 -0.002 0.000 0.274 1032 H C 1.701 177.075 175.328 0.076 0.000 1.121 1032 H CA 0.523 56.579 56.048 0.012 0.000 1.132 1032 H CB 0.603 30.384 29.762 0.032 0.000 1.606 1032 H HN 0.188 nan 8.280 nan 0.000 0.558 1033 T N 0.727 115.375 114.554 0.155 0.000 2.685 1033 T HA -0.268 4.081 4.350 -0.002 0.000 0.268 1033 T C 1.841 176.596 174.700 0.092 0.000 1.034 1033 T CA 2.154 64.328 62.100 0.123 0.000 1.149 1033 T CB 0.143 69.082 68.868 0.118 0.000 0.860 1033 T HN 0.551 nan 8.240 nan 0.000 0.449 1034 E N -0.320 119.919 120.200 0.065 0.000 2.038 1034 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 1034 E C 2.390 179.019 176.600 0.048 0.000 1.000 1034 E CA 1.642 58.063 56.400 0.034 0.000 0.803 1034 E CB -0.158 29.549 29.700 0.012 0.000 0.750 1034 E HN 0.572 nan 8.360 nan 0.000 0.448 1035 Q N 0.563 120.424 119.800 0.103 0.000 2.046 1035 Q HA -0.049 4.290 4.340 -0.002 0.000 0.200 1035 Q C 2.343 178.467 176.000 0.207 0.000 0.975 1035 Q CA 1.175 57.080 55.803 0.170 0.000 0.836 1035 Q CB -0.265 28.608 28.738 0.226 0.000 0.896 1035 Q HN 0.329 nan 8.270 nan 0.000 0.428 1036 L N 0.401 121.780 121.223 0.260 0.000 2.043 1036 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 1036 L C 2.269 179.158 176.870 0.032 0.000 1.075 1036 L CA 1.494 56.427 54.840 0.156 0.000 0.752 1036 L CB -0.969 41.193 42.059 0.173 0.000 0.891 1036 L HN 0.282 nan 8.230 nan 0.000 0.432 1037 V N -3.071 116.851 119.914 0.012 0.000 2.720 1037 V HA -0.254 3.865 4.120 -0.002 0.000 0.256 1037 V C 1.767 177.793 176.094 -0.112 0.000 1.082 1037 V CA 1.499 63.770 62.300 -0.047 0.000 1.101 1037 V CB -0.671 31.125 31.823 -0.045 0.000 0.693 1037 V HN 0.553 nan 8.190 nan 0.000 0.479 1038 Q N 0.295 120.019 119.800 -0.127 0.000 2.282 1038 Q HA 0.216 4.554 4.340 -0.002 0.000 0.206 1038 Q C 0.175 176.215 176.000 0.067 0.000 0.878 1038 Q CA 0.106 55.782 55.803 -0.212 0.000 0.944 1038 Q CB 0.397 28.964 28.738 -0.286 0.000 1.100 1038 Q HN 0.794 nan 8.270 nan 0.000 0.509 1039 D N 0.552 120.920 120.400 -0.055 0.000 2.255 1039 D HA -0.032 4.607 4.640 -0.002 0.000 0.249 1039 D C 1.206 177.127 176.300 -0.632 0.000 1.078 1039 D CA -0.106 53.769 54.000 -0.207 0.000 0.896 1039 D CB 1.016 41.724 40.800 -0.154 0.000 1.194 1039 D HN 0.057 nan 8.370 nan 0.000 0.429 1040 Q N 1.937 121.085 119.800 -1.086 0.000 2.234 1040 Q HA -0.242 4.097 4.340 -0.002 0.000 0.206 1040 Q C 0.615 176.004 176.000 -1.019 0.000 0.980 1040 Q CA 1.547 56.286 55.803 -1.774 0.000 0.869 1040 Q CB -0.213 27.646 28.738 -1.465 0.000 0.912 1040 Q HN 0.710 nan 8.270 nan 0.000 0.436 1041 Y N -0.186 119.926 120.300 -0.314 0.000 2.609 1041 Y HA 0.328 4.877 4.550 -0.002 0.000 0.281 1041 Y C 2.641 178.517 175.900 -0.040 0.000 1.132 1041 Y CA -0.153 57.915 58.100 -0.054 0.000 1.264 1041 Y CB 0.006 38.408 38.460 -0.096 0.000 1.325 1041 Y HN 0.190 nan 8.280 nan 0.000 0.514 1042 G N 1.200 110.001 108.800 0.001 0.000 2.470 1042 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.220 1042 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.220 1042 G C 1.179 176.066 174.900 -0.021 0.000 1.121 1042 G CA 1.360 46.450 45.100 -0.016 0.000 0.766 1042 G HN 0.634 nan 8.290 nan 0.000 0.553 1043 N N -0.805 117.824 118.700 -0.118 0.000 2.166 1043 N HA -0.162 4.577 4.740 -0.002 0.000 0.186 1043 N C 1.837 177.269 175.510 -0.130 0.000 1.019 1043 N CA 1.278 54.233 53.050 -0.158 0.000 0.856 1043 N CB -0.596 37.742 38.487 -0.249 0.000 0.993 1043 N HN 0.443 nan 8.380 nan 0.000 0.426 1044 Y N 0.525 120.836 120.300 0.018 0.000 2.163 1044 Y HA -0.087 4.462 4.550 -0.002 0.000 0.288 1044 Y C 2.538 178.486 175.900 0.080 0.000 1.136 1044 Y CA 0.936 59.070 58.100 0.056 0.000 1.147 1044 Y CB -0.401 38.099 38.460 0.068 0.000 0.987 1044 Y HN -0.050 nan 8.280 nan 0.000 0.509 1045 V N 0.388 120.425 119.914 0.205 0.000 2.231 1045 V HA -0.361 3.758 4.120 -0.002 0.000 0.248 1045 V C 2.236 178.402 176.094 0.119 0.000 1.054 1045 V CA 1.776 64.151 62.300 0.125 0.000 1.015 1045 V CB -0.715 31.144 31.823 0.061 0.000 0.638 1045 V HN 0.374 nan 8.190 nan 0.000 0.444 1046 I N -0.135 120.480 120.570 0.075 0.000 2.248 1046 I HA -0.318 3.851 4.170 -0.002 0.000 0.248 1046 I C 2.575 178.734 176.117 0.071 0.000 1.107 1046 I CA 1.800 63.136 61.300 0.060 0.000 1.373 1046 I CB -1.374 36.648 38.000 0.037 0.000 1.055 1046 I HN 0.510 nan 8.210 nan 0.000 0.418 1047 Q N -0.993 118.854 119.800 0.078 0.000 2.224 1047 Q HA -0.204 4.135 4.340 -0.002 0.000 0.203 1047 Q C 2.250 178.289 176.000 0.065 0.000 0.970 1047 Q CA 0.846 56.688 55.803 0.064 0.000 0.865 1047 Q CB -0.208 28.576 28.738 0.076 0.000 0.922 1047 Q HN 0.583 nan 8.270 nan 0.000 0.445 1048 H N 0.359 119.470 119.070 0.068 0.000 2.293 1048 H HA -0.113 4.442 4.556 -0.002 0.000 0.300 1048 H C 2.032 177.402 175.328 0.070 0.000 1.082 1048 H CA 1.780 57.900 56.048 0.119 0.000 1.308 1048 H CB 0.134 29.959 29.762 0.105 0.000 1.375 1048 H HN 0.071 nan 8.280 nan 0.000 0.495 1049 V N 1.565 121.589 119.914 0.183 0.000 2.317 1049 V HA -0.294 3.825 4.120 -0.002 0.000 0.251 1049 V C 3.016 179.104 176.094 -0.011 0.000 1.065 1049 V CA 1.884 64.240 62.300 0.092 0.000 1.049 1049 V CB -0.843 31.026 31.823 0.077 0.000 0.651 1049 V HN 0.308 nan 8.190 nan 0.000 0.450 1050 L N -0.550 120.645 121.223 -0.047 0.000 2.291 1050 L HA -0.107 4.232 4.340 -0.002 0.000 0.214 1050 L C 2.481 179.128 176.870 -0.372 0.000 1.120 1050 L CA 1.302 56.083 54.840 -0.099 0.000 0.799 1050 L CB -0.436 41.614 42.059 -0.015 0.000 0.925 1050 L HN 0.423 nan 8.230 nan 0.000 0.446 1051 E N -1.498 118.372 120.200 -0.551 0.000 2.276 1051 E HA -0.015 4.334 4.350 -0.002 0.000 0.193 1051 E C 1.059 177.095 176.600 -0.941 0.000 0.983 1051 E CA 0.515 56.293 56.400 -1.036 0.000 0.861 1051 E CB 0.372 29.403 29.700 -1.116 0.000 0.817 1051 E HN 0.547 nan 8.360 nan 0.000 0.485 1052 H N -1.493 117.402 119.070 -0.291 0.000 3.680 1052 H HA 0.242 4.797 4.556 -0.002 0.000 0.260 1052 H C 0.731 175.994 175.328 -0.108 0.000 1.183 1052 H CA 0.271 56.187 56.048 -0.221 0.000 1.159 1052 H CB 0.853 30.413 29.762 -0.337 0.000 1.567 1052 H HN 0.028 nan 8.280 nan 0.000 0.648 1053 G N 1.064 109.872 108.800 0.013 0.000 2.537 1053 G HA2 0.403 4.361 3.960 -0.002 0.000 0.297 1053 G HA3 0.403 4.361 3.960 -0.002 0.000 0.297 1053 G C 0.054 174.971 174.900 0.029 0.000 1.310 1053 G CA -0.741 44.387 45.100 0.047 0.000 1.027 1053 G HN 0.043 nan 8.290 nan 0.000 0.505 1054 R N 0.213 120.738 120.500 0.041 0.000 2.594 1054 R HA 0.160 4.499 4.340 -0.002 0.000 0.272 1054 R C -1.581 174.739 176.300 0.032 0.000 1.074 1054 R CA -1.226 54.894 56.100 0.033 0.000 1.105 1054 R CB 0.866 31.188 30.300 0.037 0.000 1.008 1054 R HN 0.230 nan 8.270 nan 0.000 0.472 1055 P HA -0.246 nan 4.420 nan 0.000 0.216 1055 P C 0.775 178.088 177.300 0.021 0.000 1.150 1055 P CA 1.315 64.428 63.100 0.022 0.000 0.843 1055 P CB 0.127 31.837 31.700 0.016 0.000 0.787 1056 E N -0.295 119.915 120.200 0.017 0.000 2.153 1056 E HA -0.197 4.151 4.350 -0.002 0.000 0.194 1056 E C 1.221 177.824 176.600 0.005 0.000 0.988 1056 E CA 1.227 57.630 56.400 0.004 0.000 0.811 1056 E CB -1.152 28.547 29.700 -0.001 0.000 0.746 1056 E HN 0.314 nan 8.360 nan 0.000 0.466 1057 D N 1.598 122.031 120.400 0.054 0.000 2.162 1057 D HA -0.048 4.590 4.640 -0.002 0.000 0.203 1057 D C 1.888 178.273 176.300 0.140 0.000 0.967 1057 D CA 0.806 54.888 54.000 0.136 0.000 0.840 1057 D CB -0.005 40.921 40.800 0.210 0.000 0.972 1057 D HN 0.260 nan 8.370 nan 0.000 0.482 1058 K N 0.853 121.304 120.400 0.084 0.000 2.020 1058 K HA -0.091 4.227 4.320 -0.002 0.000 0.212 1058 K C 2.298 178.928 176.600 0.051 0.000 1.050 1058 K CA 1.189 57.516 56.287 0.067 0.000 0.929 1058 K CB -0.196 32.333 32.500 0.048 0.000 0.714 1058 K HN -0.061 nan 8.250 nan 0.000 0.443 1059 S N 1.387 117.103 115.700 0.026 0.000 2.383 1059 S HA -0.154 4.315 4.470 -0.002 0.000 0.229 1059 S C 1.777 176.372 174.600 -0.009 0.000 1.030 1059 S CA 1.416 59.620 58.200 0.006 0.000 1.002 1059 S CB -0.138 63.059 63.200 -0.006 0.000 0.829 1059 S HN 0.299 nan 8.310 nan 0.000 0.467 1060 K N 0.869 121.247 120.400 -0.036 0.000 2.025 1060 K HA 0.053 4.372 4.320 -0.002 0.000 0.207 1060 K C 2.020 178.626 176.600 0.009 0.000 1.049 1060 K CA 1.191 57.428 56.287 -0.085 0.000 0.933 1060 K CB -0.358 31.949 32.500 -0.321 0.000 0.714 1060 K HN 0.276 nan 8.250 nan 0.000 0.438 1061 I N 0.814 121.437 120.570 0.089 0.000 2.163 1061 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 1061 I C 2.217 178.370 176.117 0.059 0.000 1.085 1061 I CA 1.103 62.469 61.300 0.109 0.000 1.347 1061 I CB -0.277 37.795 38.000 0.120 0.000 1.044 1061 I HN -0.055 nan 8.210 nan 0.000 0.408 1062 V N 0.925 120.865 119.914 0.044 0.000 2.392 1062 V HA -0.337 3.782 4.120 -0.002 0.000 0.249 1062 V C 2.657 178.763 176.094 0.020 0.000 1.059 1062 V CA 2.065 64.383 62.300 0.030 0.000 1.051 1062 V CB -0.985 30.854 31.823 0.026 0.000 0.658 1062 V HN 0.530 nan 8.190 nan 0.000 0.455 1063 A N -0.688 122.139 122.820 0.012 0.000 1.930 1063 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 1063 A C 2.195 179.784 177.584 0.008 0.000 1.175 1063 A CA 1.481 53.520 52.037 0.003 0.000 0.627 1063 A CB -0.348 18.645 19.000 -0.011 0.000 0.815 1063 A HN 0.541 nan 8.150 nan 0.000 0.443 1064 E N -0.187 120.023 120.200 0.017 0.000 2.051 1064 E HA -0.161 4.187 4.350 -0.002 0.000 0.192 1064 E C 1.807 178.418 176.600 0.017 0.000 0.991 1064 E CA 1.058 57.470 56.400 0.020 0.000 0.799 1064 E CB -0.403 29.320 29.700 0.039 0.000 0.748 1064 E HN 0.542 nan 8.360 nan 0.000 0.449 1065 I N 0.814 121.396 120.570 0.021 0.000 2.493 1065 I HA -0.124 4.045 4.170 -0.002 0.000 0.254 1065 I C 1.282 177.408 176.117 0.015 0.000 1.160 1065 I CA 0.305 61.615 61.300 0.017 0.000 1.445 1065 I CB -0.593 37.419 38.000 0.021 0.000 1.086 1065 I HN -0.123 nan 8.210 nan 0.000 0.433 1066 R N 0.525 121.033 120.500 0.014 0.000 2.522 1066 R HA 0.315 4.654 4.340 -0.002 0.000 0.284 1066 R C 1.309 177.616 176.300 0.011 0.000 1.032 1066 R CA 1.132 57.239 56.100 0.012 0.000 1.049 1066 R CB -0.062 30.243 30.300 0.009 0.000 0.956 1066 R HN 0.444 nan 8.270 nan 0.000 0.422 1067 G N 3.097 111.905 108.800 0.013 0.000 2.199 1067 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.254 1067 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.254 1067 G C 0.239 175.149 174.900 0.016 0.000 0.982 1067 G CA 0.343 45.451 45.100 0.013 0.000 0.632 1067 G HN 0.691 nan 8.290 nan 0.000 0.529 1068 N N -0.146 118.564 118.700 0.016 0.000 2.241 1068 N HA 0.222 4.961 4.740 -0.002 0.000 0.238 1068 N C 1.812 177.335 175.510 0.022 0.000 1.244 1068 N CA 0.601 53.662 53.050 0.018 0.000 0.880 1068 N CB 0.943 39.437 38.487 0.012 0.000 1.179 1068 N HN 0.247 nan 8.380 nan 0.000 0.513 1069 V N 0.947 120.876 119.914 0.024 0.000 2.332 1069 V HA -0.212 3.907 4.120 -0.002 0.000 0.248 1069 V C 2.352 178.467 176.094 0.035 0.000 1.055 1069 V CA 1.358 63.675 62.300 0.028 0.000 1.038 1069 V CB -0.316 31.522 31.823 0.026 0.000 0.651 1069 V HN 0.233 nan 8.190 nan 0.000 0.450 1070 L N 1.000 122.246 121.223 0.037 0.000 2.027 1070 L HA -0.092 4.247 4.340 -0.002 0.000 0.206 1070 L C 2.520 179.422 176.870 0.053 0.000 1.074 1070 L CA 2.458 57.324 54.840 0.044 0.000 0.745 1070 L CB -0.593 41.493 42.059 0.045 0.000 0.898 1070 L HN 0.290 nan 8.230 nan 0.000 0.433 1071 V N -2.108 117.837 119.914 0.051 0.000 2.261 1071 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 1071 V C 2.404 178.544 176.094 0.076 0.000 1.047 1071 V CA 2.013 64.351 62.300 0.063 0.000 1.015 1071 V CB -1.206 30.649 31.823 0.054 0.000 0.642 1071 V HN 0.460 nan 8.190 nan 0.000 0.446 1072 L N 0.561 121.815 121.223 0.052 0.000 2.201 1072 L HA -0.099 4.240 4.340 -0.002 0.000 0.212 1072 L C 2.855 179.765 176.870 0.066 0.000 1.105 1072 L CA 1.657 56.521 54.840 0.039 0.000 0.775 1072 L CB -0.657 41.402 42.059 -0.000 0.000 0.913 1072 L HN 0.376 nan 8.230 nan 0.000 0.440 1073 S N -0.410 115.330 115.700 0.066 0.000 2.399 1073 S HA -0.214 4.255 4.470 -0.002 0.000 0.231 1073 S C 1.676 176.346 174.600 0.116 0.000 1.022 1073 S CA 1.208 59.454 58.200 0.077 0.000 0.983 1073 S CB -0.139 63.097 63.200 0.061 0.000 0.803 1073 S HN 0.517 nan 8.310 nan 0.000 0.480 1074 Q N -0.077 119.798 119.800 0.126 0.000 2.365 1074 Q HA 0.105 4.443 4.340 -0.002 0.000 0.203 1074 Q C 0.146 176.274 176.000 0.213 0.000 0.929 1074 Q CA 0.102 56.006 55.803 0.168 0.000 0.948 1074 Q CB 0.221 29.028 28.738 0.114 0.000 1.043 1074 Q HN 0.455 nan 8.270 nan 0.000 0.505 1075 H N 0.845 119.921 119.070 0.010 0.000 2.467 1075 H HA 0.118 4.673 4.556 -0.002 0.000 0.326 1075 H C 0.624 175.668 175.328 -0.472 0.000 1.094 1075 H CA 0.014 55.986 56.048 -0.127 0.000 1.253 1075 H CB 1.411 31.131 29.762 -0.071 0.000 1.439 1075 H HN -0.027 nan 8.280 nan 0.000 0.479 1076 K N 3.507 123.259 120.400 -1.079 0.000 2.034 1076 K HA -0.182 4.137 4.320 -0.002 0.000 0.214 1076 K C 1.157 177.251 176.600 -0.842 0.000 1.051 1076 K CA 2.040 57.315 56.287 -1.687 0.000 0.931 1076 K CB -0.050 31.499 32.500 -1.585 0.000 0.715 1076 K HN 0.514 nan 8.250 nan 0.000 0.446 1077 F N -0.044 119.825 119.950 -0.135 0.000 2.123 1077 F HA 0.034 4.560 4.527 -0.002 0.000 0.289 1077 F C 2.571 178.317 175.800 -0.090 0.000 1.099 1077 F CA 0.405 58.354 58.000 -0.086 0.000 1.234 1077 F CB -0.432 38.559 39.000 -0.015 0.000 1.034 1077 F HN 0.133 nan 8.300 nan 0.000 0.479 1078 A N 0.497 123.407 122.820 0.151 0.000 1.940 1078 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 1078 A C 2.285 179.861 177.584 -0.012 0.000 1.176 1078 A CA 2.004 54.016 52.037 -0.042 0.000 0.631 1078 A CB -1.258 17.617 19.000 -0.208 0.000 0.814 1078 A HN 0.450 nan 8.150 nan 0.000 0.446 1079 S N 0.962 116.663 115.700 0.002 0.000 2.392 1079 S HA -0.304 4.165 4.470 -0.002 0.000 0.232 1079 S C 1.512 176.108 174.600 -0.006 0.000 1.041 1079 S CA 1.863 60.067 58.200 0.007 0.000 1.026 1079 S CB -1.015 62.197 63.200 0.020 0.000 0.845 1079 S HN 0.709 nan 8.310 nan 0.000 0.465 1080 N N 1.182 119.856 118.700 -0.043 0.000 2.166 1080 N HA 0.004 4.743 4.740 -0.002 0.000 0.186 1080 N C 1.575 177.074 175.510 -0.017 0.000 1.019 1080 N CA 1.200 54.224 53.050 -0.044 0.000 0.856 1080 N CB -0.413 38.023 38.487 -0.085 0.000 0.993 1080 N HN 0.270 nan 8.380 nan 0.000 0.426 1081 V N 0.711 120.612 119.914 -0.022 0.000 2.427 1081 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 1081 V C 2.316 178.420 176.094 0.017 0.000 1.051 1081 V CA 1.437 63.735 62.300 -0.005 0.000 1.048 1081 V CB -0.471 31.342 31.823 -0.017 0.000 0.666 1081 V HN 0.342 nan 8.190 nan 0.000 0.456 1082 V N -1.717 118.205 119.914 0.015 0.000 2.427 1082 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 1082 V C 2.122 178.233 176.094 0.029 0.000 1.051 1082 V CA 1.936 64.251 62.300 0.024 0.000 1.048 1082 V CB -0.843 30.995 31.823 0.026 0.000 0.666 1082 V HN 0.572 nan 8.190 nan 0.000 0.456 1083 E N 0.390 120.608 120.200 0.030 0.000 2.058 1083 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 1083 E C 2.235 178.854 176.600 0.032 0.000 0.997 1083 E CA 1.775 58.193 56.400 0.030 0.000 0.801 1083 E CB -0.181 29.537 29.700 0.031 0.000 0.746 1083 E HN 0.473 nan 8.360 nan 0.000 0.450 1084 K N 0.448 120.883 120.400 0.059 0.000 2.032 1084 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 1084 K C 2.064 178.737 176.600 0.121 0.000 1.048 1084 K CA 1.117 57.483 56.287 0.131 0.000 0.927 1084 K CB -0.724 31.848 32.500 0.120 0.000 0.712 1084 K HN 0.178 nan 8.250 nan 0.000 0.441 1085 C N -0.621 118.721 119.300 0.070 0.000 2.413 1085 C HA -0.093 4.366 4.460 -0.002 0.000 0.277 1085 C C 2.544 177.554 174.990 0.032 0.000 1.228 1085 C CA 0.792 59.843 59.018 0.055 0.000 1.731 1085 C CB -0.719 27.045 27.740 0.039 0.000 2.042 1085 C HN 0.247 nan 8.230 nan 0.000 0.468 1086 V N 0.440 120.363 119.914 0.015 0.000 2.594 1086 V HA -0.193 3.926 4.120 -0.002 0.000 0.253 1086 V C 2.392 178.456 176.094 -0.051 0.000 1.069 1086 V CA 2.447 64.743 62.300 -0.007 0.000 1.082 1086 V CB -0.789 31.035 31.823 0.002 0.000 0.680 1086 V HN 0.670 nan 8.190 nan 0.000 0.469 1087 T N -1.775 112.717 114.554 -0.104 0.000 2.939 1087 T HA -0.013 4.336 4.350 -0.002 0.000 0.254 1087 T C 1.432 175.903 174.700 -0.382 0.000 1.041 1087 T CA 0.880 62.803 62.100 -0.295 0.000 1.142 1087 T CB -0.122 68.457 68.868 -0.482 0.000 0.874 1087 T HN 0.548 nan 8.240 nan 0.000 0.452 1088 H N -0.089 118.970 119.070 -0.019 0.000 2.784 1088 H HA 0.607 5.162 4.556 -0.002 0.000 0.273 1088 H C 0.762 176.080 175.328 -0.017 0.000 1.112 1088 H CA -0.349 55.682 56.048 -0.028 0.000 1.162 1088 H CB 0.214 29.945 29.762 -0.052 0.000 1.586 1088 H HN 0.279 nan 8.280 nan 0.000 0.548 1089 A N 1.599 124.462 122.820 0.072 0.000 2.272 1089 A HA 0.374 4.693 4.320 -0.002 0.000 0.275 1089 A C 0.919 178.518 177.584 0.026 0.000 1.096 1089 A CA -0.197 51.868 52.037 0.045 0.000 0.822 1089 A CB 0.408 19.427 19.000 0.032 0.000 1.088 1089 A HN 0.342 nan 8.150 nan 0.000 0.495 1090 S N -0.000 115.713 115.700 0.022 0.000 2.587 1090 S HA 0.141 4.610 4.470 -0.002 0.000 0.260 1090 S C 0.950 175.555 174.600 0.008 0.000 1.353 1090 S CA 0.138 58.346 58.200 0.014 0.000 0.995 1090 S CB 0.300 63.508 63.200 0.012 0.000 0.912 1090 S HN 0.646 nan 8.310 nan 0.000 0.568 1091 R N 0.155 120.658 120.500 0.006 0.000 2.120 1091 R HA -0.057 4.281 4.340 -0.002 0.000 0.234 1091 R C 2.320 178.623 176.300 0.004 0.000 1.123 1091 R CA 1.837 57.939 56.100 0.003 0.000 0.975 1091 R CB -1.061 29.241 30.300 0.003 0.000 0.866 1091 R HN 0.787 nan 8.270 nan 0.000 0.446 1092 T N 0.672 115.229 114.554 0.005 0.000 2.732 1092 T HA -0.105 4.244 4.350 -0.002 0.000 0.261 1092 T C 1.517 176.221 174.700 0.006 0.000 1.040 1092 T CA 1.210 63.313 62.100 0.005 0.000 1.145 1092 T CB -0.120 68.751 68.868 0.005 0.000 0.866 1092 T HN 0.343 nan 8.240 nan 0.000 0.427 1093 E N 0.810 121.015 120.200 0.008 0.000 2.118 1093 E HA -0.160 4.188 4.350 -0.002 0.000 0.195 1093 E C 2.374 178.980 176.600 0.010 0.000 0.992 1093 E CA 0.881 57.287 56.400 0.010 0.000 0.804 1093 E CB -0.115 29.593 29.700 0.013 0.000 0.741 1093 E HN 0.366 nan 8.360 nan 0.000 0.458 1094 R N 0.910 121.415 120.500 0.008 0.000 2.066 1094 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 1094 R C 2.255 178.559 176.300 0.006 0.000 1.131 1094 R CA 1.385 57.488 56.100 0.005 0.000 0.955 1094 R CB -0.269 30.030 30.300 -0.002 0.000 0.851 1094 R HN 0.134 nan 8.270 nan 0.000 0.432 1095 A N 0.361 123.185 122.820 0.006 0.000 2.019 1095 A HA -0.070 4.249 4.320 -0.002 0.000 0.219 1095 A C 2.183 179.772 177.584 0.008 0.000 1.164 1095 A CA 1.503 53.544 52.037 0.007 0.000 0.644 1095 A CB -0.302 18.701 19.000 0.005 0.000 0.805 1095 A HN 0.260 nan 8.150 nan 0.000 0.449 1096 V N -0.217 119.702 119.914 0.008 0.000 2.407 1096 V HA -0.167 3.952 4.120 -0.002 0.000 0.245 1096 V C 2.497 178.599 176.094 0.012 0.000 1.041 1096 V CA 1.578 63.884 62.300 0.009 0.000 1.040 1096 V CB -0.651 31.177 31.823 0.008 0.000 0.671 1096 V HN 0.568 nan 8.190 nan 0.000 0.455 1097 L N -0.348 120.882 121.223 0.013 0.000 2.012 1097 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 1097 L C 2.367 179.247 176.870 0.016 0.000 1.073 1097 L CA 1.806 56.655 54.840 0.015 0.000 0.748 1097 L CB -0.589 41.480 42.059 0.016 0.000 0.891 1097 L HN 0.259 nan 8.230 nan 0.000 0.431 1098 I N -0.249 120.330 120.570 0.015 0.000 2.252 1098 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 1098 I C 2.146 178.274 176.117 0.018 0.000 1.102 1098 I CA 1.501 62.811 61.300 0.016 0.000 1.385 1098 I CB -0.473 37.535 38.000 0.013 0.000 1.064 1098 I HN 0.273 nan 8.210 nan 0.000 0.414 1099 D N 0.960 121.369 120.400 0.016 0.000 2.221 1099 D HA -0.257 4.381 4.640 -0.002 0.000 0.204 1099 D C 2.101 178.413 176.300 0.019 0.000 0.982 1099 D CA 1.128 55.139 54.000 0.017 0.000 0.857 1099 D CB 0.041 40.849 40.800 0.013 0.000 0.934 1099 D HN 0.323 nan 8.370 nan 0.000 0.475 1100 E N -0.423 119.788 120.200 0.019 0.000 2.110 1100 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 1100 E C 2.103 178.719 176.600 0.026 0.000 0.988 1100 E CA 1.502 57.914 56.400 0.021 0.000 0.804 1100 E CB 0.053 29.765 29.700 0.019 0.000 0.745 1100 E HN 0.333 nan 8.360 nan 0.000 0.458 1101 V N -1.104 118.826 119.914 0.027 0.000 2.970 1101 V HA -0.109 4.010 4.120 -0.002 0.000 0.260 1101 V C 1.928 178.044 176.094 0.037 0.000 1.100 1101 V CA 1.176 63.495 62.300 0.032 0.000 1.122 1101 V CB -0.542 31.299 31.823 0.030 0.000 0.721 1101 V HN 0.381 nan 8.190 nan 0.000 0.483 1102 C N 0.215 119.536 119.300 0.035 0.000 2.618 1102 C HA 0.225 4.684 4.460 -0.002 0.000 0.264 1102 C C 2.420 177.433 174.990 0.038 0.000 1.334 1102 C CA 0.791 59.834 59.018 0.041 0.000 1.731 1102 C CB -1.354 26.408 27.740 0.038 0.000 1.852 1102 C HN 0.672 nan 8.230 nan 0.000 0.566 1103 T N 0.156 114.729 114.554 0.032 0.000 3.056 1103 T HA 0.215 4.564 4.350 -0.002 0.000 0.243 1103 T C 0.746 175.463 174.700 0.027 0.000 0.995 1103 T CA 0.101 62.217 62.100 0.027 0.000 1.091 1103 T CB -0.068 68.812 68.868 0.020 0.000 0.990 1103 T HN 0.318 nan 8.240 nan 0.000 0.464 1104 M N 2.719 122.336 119.600 0.029 0.000 2.246 1104 M HA 0.071 4.550 4.480 -0.002 0.000 0.327 1104 M C 0.214 176.536 176.300 0.035 0.000 1.090 1104 M CA 0.690 56.009 55.300 0.030 0.000 1.087 1104 M CB 0.120 32.740 32.600 0.033 0.000 1.587 1104 M HN 0.078 nan 8.290 nan 0.000 0.444 1105 N N 1.266 119.985 118.700 0.031 0.000 2.710 1105 N HA 0.111 4.850 4.740 -0.002 0.000 0.244 1105 N C -1.013 174.513 175.510 0.026 0.000 1.321 1105 N CA 0.178 53.247 53.050 0.031 0.000 0.758 1105 N CB 0.757 39.256 38.487 0.021 0.000 1.284 1105 N HN 0.774 nan 8.380 nan 0.000 0.530 1106 D N 1.501 121.926 120.400 0.041 0.000 2.895 1106 D HA 0.301 4.940 4.640 -0.002 0.000 0.235 1106 D C 1.440 177.751 176.300 0.017 0.000 1.205 1106 D CA 0.682 54.706 54.000 0.039 0.000 1.047 1106 D CB -0.948 39.892 40.800 0.065 0.000 1.192 1106 D HN 0.804 nan 8.370 nan 0.000 0.437 1107 G N 0.525 109.322 108.800 -0.005 0.000 2.677 1107 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.321 1107 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.321 1107 G C -0.258 174.587 174.900 -0.092 0.000 1.181 1107 G CA 0.588 45.666 45.100 -0.037 0.000 0.965 1107 G HN 0.597 nan 8.290 nan 0.000 0.548 1108 P HA 0.036 nan 4.420 nan 0.000 0.216 1108 P C 0.662 177.612 177.300 -0.583 0.000 1.150 1108 P CA 1.679 64.569 63.100 -0.351 0.000 0.843 1108 P CB -0.105 31.377 31.700 -0.364 0.000 0.787 1109 H N -1.880 117.136 119.070 -0.089 0.000 2.622 1109 H HA 0.313 4.868 4.556 -0.001 0.000 0.363 1109 H C 0.170 175.465 175.328 -0.054 0.000 1.151 1109 H CA -1.012 54.936 56.048 -0.167 0.000 1.184 1109 H CB 1.632 31.278 29.762 -0.194 0.000 1.643 1109 H HN -0.095 nan 8.280 nan 0.000 0.531 1110 S N 0.961 116.712 115.700 0.085 0.000 2.573 1110 S HA 0.165 4.634 4.470 -0.002 0.000 0.277 1110 S C 1.420 176.098 174.600 0.131 0.000 1.346 1110 S CA 0.037 58.296 58.200 0.098 0.000 1.034 1110 S CB 0.797 64.064 63.200 0.111 0.000 0.879 1110 S HN 0.732 nan 8.310 nan 0.000 0.528 1111 A N 3.479 126.354 122.820 0.092 0.000 1.902 1111 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 1111 A C 2.062 179.685 177.584 0.064 0.000 1.181 1111 A CA 1.403 53.487 52.037 0.079 0.000 0.623 1111 A CB -0.883 18.151 19.000 0.057 0.000 0.818 1111 A HN 0.809 nan 8.150 nan 0.000 0.443 1112 L N -1.735 119.522 121.223 0.057 0.000 2.093 1112 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 1112 L C 2.266 179.116 176.870 -0.033 0.000 1.085 1112 L CA 1.974 56.827 54.840 0.021 0.000 0.755 1112 L CB -1.104 40.979 42.059 0.041 0.000 0.904 1112 L HN 0.585 nan 8.230 nan 0.000 0.435 1113 Y N -0.043 120.136 120.300 -0.202 0.000 2.097 1113 Y HA -0.335 4.215 4.550 -0.001 0.000 0.282 1113 Y C 2.459 178.227 175.900 -0.220 0.000 1.152 1113 Y CA 2.552 60.432 58.100 -0.367 0.000 1.136 1113 Y CB -0.556 37.609 38.460 -0.491 0.000 0.975 1113 Y HN 0.154 nan 8.280 nan 0.000 0.498 1114 T N 0.988 115.587 114.554 0.075 0.000 2.720 1114 T HA -0.251 4.097 4.350 -0.002 0.000 0.268 1114 T C 1.854 176.510 174.700 -0.073 0.000 1.037 1114 T CA 2.116 64.231 62.100 0.025 0.000 1.144 1114 T CB -0.319 68.622 68.868 0.122 0.000 0.864 1114 T HN 0.390 nan 8.240 nan 0.000 0.444 1115 M N 0.023 119.589 119.600 -0.056 0.000 2.200 1115 M HA 0.059 4.537 4.480 -0.002 0.000 0.265 1115 M C 2.400 178.639 176.300 -0.103 0.000 1.066 1115 M CA 1.433 56.700 55.300 -0.055 0.000 1.127 1115 M CB -0.384 32.203 32.600 -0.020 0.000 1.379 1115 M HN 0.212 nan 8.290 nan 0.000 0.420 1116 M N 0.429 119.938 119.600 -0.150 0.000 2.213 1116 M HA -0.200 4.279 4.480 -0.002 0.000 0.263 1116 M C 1.919 178.140 176.300 -0.132 0.000 1.062 1116 M CA 1.591 56.796 55.300 -0.158 0.000 1.105 1116 M CB -0.356 32.121 32.600 -0.205 0.000 1.385 1116 M HN 0.246 nan 8.290 nan 0.000 0.417 1117 K N -0.850 119.443 120.400 -0.178 0.000 2.379 1117 K HA 0.105 4.424 4.320 -0.002 0.000 0.194 1117 K C 0.085 176.757 176.600 0.120 0.000 1.031 1117 K CA 0.116 56.407 56.287 0.007 0.000 1.037 1117 K CB -0.088 32.339 32.500 -0.122 0.000 0.824 1117 K HN 0.083 nan 8.250 nan 0.000 0.516 1118 D N 2.578 122.947 120.400 -0.053 0.000 2.382 1118 D HA -0.062 4.576 4.640 -0.002 0.000 0.245 1118 D C 1.300 177.353 176.300 -0.411 0.000 1.120 1118 D CA -0.135 53.790 54.000 -0.125 0.000 0.890 1118 D CB 1.205 41.957 40.800 -0.080 0.000 1.201 1118 D HN 0.275 nan 8.370 nan 0.000 0.433 1119 Q N 2.165 121.617 119.800 -0.581 0.000 2.226 1119 Q HA -0.223 4.116 4.340 -0.002 0.000 0.204 1119 Q C 0.731 176.332 176.000 -0.665 0.000 0.975 1119 Q CA 1.445 56.652 55.803 -0.993 0.000 0.866 1119 Q CB -0.201 28.041 28.738 -0.828 0.000 0.915 1119 Q HN 0.728 nan 8.270 nan 0.000 0.440 1120 Y N -0.004 120.205 120.300 -0.152 0.000 2.506 1120 Y HA 0.368 4.916 4.550 -0.002 0.000 0.287 1120 Y C 2.659 178.592 175.900 0.056 0.000 1.147 1120 Y CA -0.032 58.084 58.100 0.027 0.000 1.241 1120 Y CB 0.035 38.476 38.460 -0.032 0.000 1.279 1120 Y HN 0.161 nan 8.280 nan 0.000 0.527 1121 A N 1.510 124.399 122.820 0.115 0.000 2.070 1121 A HA -0.263 4.056 4.320 -0.002 0.000 0.220 1121 A C 1.736 179.310 177.584 -0.017 0.000 1.159 1121 A CA 1.987 54.059 52.037 0.057 0.000 0.656 1121 A CB -1.180 17.838 19.000 0.031 0.000 0.800 1121 A HN 0.749 nan 8.150 nan 0.000 0.453 1122 N N -1.480 117.134 118.700 -0.143 0.000 2.205 1122 N HA -0.239 4.500 4.740 -0.002 0.000 0.186 1122 N C 1.333 176.708 175.510 -0.226 0.000 1.015 1122 N CA 1.979 54.889 53.050 -0.233 0.000 0.862 1122 N CB -0.733 37.531 38.487 -0.372 0.000 0.986 1122 N HN 0.495 nan 8.380 nan 0.000 0.429 1123 Y N 0.325 120.591 120.300 -0.055 0.000 2.242 1123 Y HA -0.019 4.529 4.550 -0.002 0.000 0.291 1123 Y C 2.468 178.363 175.900 -0.008 0.000 1.137 1123 Y CA 0.861 58.945 58.100 -0.027 0.000 1.181 1123 Y CB -0.458 37.989 38.460 -0.021 0.000 0.989 1123 Y HN -0.018 nan 8.280 nan 0.000 0.527 1124 V N -1.080 118.924 119.914 0.149 0.000 2.295 1124 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 1124 V C 2.227 178.350 176.094 0.048 0.000 1.049 1124 V CA 1.619 63.970 62.300 0.086 0.000 1.024 1124 V CB -0.945 30.919 31.823 0.069 0.000 0.648 1124 V HN 0.234 nan 8.190 nan 0.000 0.447 1125 V N -0.356 119.572 119.914 0.023 0.000 2.407 1125 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 1125 V C 2.455 178.555 176.094 0.011 0.000 1.055 1125 V CA 1.986 64.290 62.300 0.006 0.000 1.049 1125 V CB -0.778 31.033 31.823 -0.021 0.000 0.662 1125 V HN 0.587 nan 8.190 nan 0.000 0.455 1126 Q N -0.314 119.494 119.800 0.015 0.000 2.079 1126 Q HA -0.247 4.092 4.340 -0.002 0.000 0.200 1126 Q C 2.365 178.393 176.000 0.047 0.000 0.974 1126 Q CA 1.583 57.406 55.803 0.032 0.000 0.840 1126 Q CB -0.205 28.560 28.738 0.045 0.000 0.898 1126 Q HN 0.414 nan 8.270 nan 0.000 0.430 1127 K N 0.985 121.419 120.400 0.056 0.000 2.057 1127 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 1127 K C 1.845 178.459 176.600 0.024 0.000 1.049 1127 K CA 1.511 57.824 56.287 0.043 0.000 0.931 1127 K CB -0.129 32.399 32.500 0.047 0.000 0.714 1127 K HN 0.144 nan 8.250 nan 0.000 0.440 1128 M N -0.368 119.246 119.600 0.023 0.000 2.117 1128 M HA -0.129 4.350 4.480 -0.002 0.000 0.262 1128 M C 2.110 178.419 176.300 0.015 0.000 1.065 1128 M CA 1.560 56.870 55.300 0.016 0.000 1.114 1128 M CB -0.362 32.248 32.600 0.017 0.000 1.361 1128 M HN 0.082 nan 8.290 nan 0.000 0.408 1129 I N 0.260 120.840 120.570 0.018 0.000 2.361 1129 I HA -0.301 3.867 4.170 -0.002 0.000 0.251 1129 I C 1.766 177.898 176.117 0.026 0.000 1.133 1129 I CA 1.108 62.419 61.300 0.017 0.000 1.413 1129 I CB -0.408 37.602 38.000 0.017 0.000 1.073 1129 I HN 0.259 nan 8.210 nan 0.000 0.424 1130 D N -0.049 120.368 120.400 0.029 0.000 2.137 1130 D HA -0.085 4.553 4.640 -0.002 0.000 0.202 1130 D C 2.161 178.473 176.300 0.020 0.000 0.970 1130 D CA 1.471 55.490 54.000 0.031 0.000 0.837 1130 D CB -0.022 40.796 40.800 0.030 0.000 0.981 1130 D HN 0.318 nan 8.370 nan 0.000 0.475 1131 V N -1.532 118.387 119.914 0.008 0.000 3.506 1131 V HA 0.407 4.526 4.120 -0.002 0.000 0.263 1131 V C 1.059 177.154 176.094 0.002 0.000 1.203 1131 V CA -0.099 62.199 62.300 -0.003 0.000 1.133 1131 V CB -0.831 30.979 31.823 -0.022 0.000 0.802 1131 V HN 0.034 nan 8.190 nan 0.000 0.459 1132 A N 1.300 124.125 122.820 0.009 0.000 2.498 1132 A HA 0.258 4.577 4.320 -0.002 0.000 0.239 1132 A C 0.503 178.095 177.584 0.013 0.000 1.068 1132 A CA -0.121 51.921 52.037 0.009 0.000 0.766 1132 A CB -0.139 18.867 19.000 0.010 0.000 1.003 1132 A HN 0.608 nan 8.150 nan 0.000 0.497 1133 E N 2.976 123.182 120.200 0.011 0.000 2.373 1133 E HA 0.075 4.424 4.350 -0.002 0.000 0.267 1133 E C -1.487 175.124 176.600 0.017 0.000 1.032 1133 E CA -1.511 54.897 56.400 0.013 0.000 0.889 1133 E CB 0.202 29.908 29.700 0.010 0.000 0.984 1133 E HN 0.407 nan 8.360 nan 0.000 0.425 1134 P HA -0.289 nan 4.420 nan 0.000 0.229 1134 P C 1.262 178.573 177.300 0.019 0.000 1.147 1134 P CA 2.119 65.237 63.100 0.031 0.000 0.949 1134 P CB 0.036 31.755 31.700 0.032 0.000 0.786 1135 G N -1.296 107.511 108.800 0.012 0.000 2.408 1135 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.215 1135 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.215 1135 G C 1.648 176.548 174.900 -0.001 0.000 1.156 1135 G CA 0.713 45.816 45.100 0.004 0.000 0.793 1135 G HN 0.349 nan 8.290 nan 0.000 0.535 1136 Q N -0.050 119.751 119.800 0.003 0.000 2.083 1136 Q HA 0.024 4.363 4.340 -0.002 0.000 0.198 1136 Q C 2.539 178.540 176.000 0.002 0.000 0.969 1136 Q CA 0.779 56.584 55.803 0.003 0.000 0.838 1136 Q CB -0.146 28.596 28.738 0.006 0.000 0.900 1136 Q HN 0.439 nan 8.270 nan 0.000 0.436 1137 R N 0.372 120.872 120.500 0.001 0.000 2.139 1137 R HA -0.176 4.163 4.340 -0.002 0.000 0.243 1137 R C 2.100 178.382 176.300 -0.029 0.000 1.145 1137 R CA 1.324 57.418 56.100 -0.010 0.000 0.976 1137 R CB 0.004 30.303 30.300 -0.002 0.000 0.866 1137 R HN 0.041 nan 8.270 nan 0.000 0.449 1138 K N 0.541 120.927 120.400 -0.023 0.000 2.147 1138 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 1138 K C 1.946 178.547 176.600 0.000 0.000 1.049 1138 K CA 1.262 57.533 56.287 -0.028 0.000 0.936 1138 K CB -0.060 32.428 32.500 -0.020 0.000 0.722 1138 K HN 0.292 nan 8.250 nan 0.000 0.446 1139 I N -0.093 120.483 120.570 0.009 0.000 2.339 1139 I HA -0.211 3.957 4.170 -0.002 0.000 0.245 1139 I C 2.219 178.374 176.117 0.064 0.000 1.096 1139 I CA 0.409 61.730 61.300 0.035 0.000 1.408 1139 I CB -0.182 37.830 38.000 0.020 0.000 1.092 1139 I HN -0.192 nan 8.210 nan 0.000 0.423 1140 V N 0.905 120.839 119.914 0.033 0.000 2.380 1140 V HA -0.336 3.783 4.120 -0.002 0.000 0.251 1140 V C 2.448 178.556 176.094 0.024 0.000 1.063 1140 V CA 2.054 64.372 62.300 0.030 0.000 1.055 1140 V CB -0.515 31.316 31.823 0.013 0.000 0.657 1140 V HN 0.396 nan 8.190 nan 0.000 0.455 1141 M N -1.281 118.320 119.600 0.001 0.000 2.156 1141 M HA -0.119 4.360 4.480 -0.002 0.000 0.264 1141 M C 2.324 178.625 176.300 0.001 0.000 1.067 1141 M CA 1.679 56.961 55.300 -0.030 0.000 1.131 1141 M CB -0.715 31.819 32.600 -0.110 0.000 1.368 1141 M HN 0.458 nan 8.290 nan 0.000 0.416 1142 H N 0.995 120.038 119.070 -0.045 0.000 2.387 1142 H HA -0.101 4.453 4.556 -0.002 0.000 0.299 1142 H C 1.797 177.117 175.328 -0.014 0.000 1.090 1142 H CA 1.566 57.594 56.048 -0.033 0.000 1.332 1142 H CB 0.127 29.872 29.762 -0.028 0.000 1.386 1142 H HN 0.302 nan 8.280 nan 0.000 0.516 1143 K N 0.094 120.523 120.400 0.048 0.000 2.103 1143 K HA -0.025 4.294 4.320 -0.002 0.000 0.204 1143 K C 2.423 179.054 176.600 0.051 0.000 1.052 1143 K CA 0.993 57.305 56.287 0.042 0.000 0.945 1143 K CB 0.189 32.754 32.500 0.109 0.000 0.722 1143 K HN 0.270 nan 8.250 nan 0.000 0.443 1144 I N 0.088 120.684 120.570 0.043 0.000 2.286 1144 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 1144 I C 2.429 178.556 176.117 0.016 0.000 1.104 1144 I CA 0.645 61.994 61.300 0.081 0.000 1.397 1144 I CB -0.171 37.846 38.000 0.029 0.000 1.072 1144 I HN 0.126 nan 8.210 nan 0.000 0.417 1145 R N 1.304 121.757 120.500 -0.078 0.000 2.165 1145 R HA -0.210 4.129 4.340 -0.002 0.000 0.254 1145 R C -0.788 175.412 176.300 -0.167 0.000 1.153 1145 R CA 2.151 58.178 56.100 -0.122 0.000 0.971 1145 R CB -1.224 28.982 30.300 -0.156 0.000 0.878 1145 R HN 0.260 nan 8.270 nan 0.000 0.449 1146 P HA -0.038 nan 4.420 nan 0.000 0.239 1146 P C -0.514 176.509 177.300 -0.462 0.000 1.184 1146 P CA 1.246 64.119 63.100 -0.378 0.000 0.760 1146 P CB 0.133 31.534 31.700 -0.498 0.000 0.884 1147 H N -2.511 116.533 119.070 -0.044 0.000 2.662 1147 H HA 0.296 4.851 4.556 -0.002 0.000 0.268 1147 H C 1.561 176.843 175.328 -0.076 0.000 1.152 1147 H CA -0.263 55.766 56.048 -0.032 0.000 1.072 1147 H CB -0.081 29.685 29.762 0.007 0.000 1.660 1147 H HN 0.018 nan 8.280 nan 0.000 0.584 1148 I N 0.664 121.231 120.570 -0.006 0.000 2.179 1148 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 1148 I C 2.583 178.679 176.117 -0.034 0.000 1.088 1148 I CA 1.177 62.463 61.300 -0.024 0.000 1.357 1148 I CB -0.166 37.815 38.000 -0.033 0.000 1.051 1148 I HN 0.406 nan 8.210 nan 0.000 0.409 1149 A N 0.441 123.243 122.820 -0.030 0.000 1.903 1149 A HA -0.277 4.042 4.320 -0.002 0.000 0.219 1149 A C 2.371 179.924 177.584 -0.051 0.000 1.191 1149 A CA 2.806 54.827 52.037 -0.027 0.000 0.638 1149 A CB -1.256 17.736 19.000 -0.014 0.000 0.823 1149 A HN 0.419 nan 8.150 nan 0.000 0.451 1150 T N 0.256 114.752 114.554 -0.096 0.000 2.821 1150 T HA -0.011 4.338 4.350 -0.002 0.000 0.267 1150 T C 1.704 176.169 174.700 -0.392 0.000 1.046 1150 T CA 1.293 63.220 62.100 -0.288 0.000 1.139 1150 T CB -0.312 68.350 68.868 -0.344 0.000 0.871 1150 T HN 0.378 nan 8.240 nan 0.000 0.454 1151 L N 0.376 121.466 121.223 -0.222 0.000 2.291 1151 L HA 0.010 4.349 4.340 -0.002 0.000 0.214 1151 L C 2.834 179.667 176.870 -0.063 0.000 1.120 1151 L CA 0.864 55.612 54.840 -0.153 0.000 0.799 1151 L CB -0.398 41.607 42.059 -0.091 0.000 0.925 1151 L HN 0.145 nan 8.230 nan 0.000 0.446 1152 R N 0.946 121.420 120.500 -0.044 0.000 2.093 1152 R HA -0.111 4.228 4.340 -0.002 0.000 0.224 1152 R C 2.255 178.566 176.300 0.018 0.000 1.101 1152 R CA 1.227 57.320 56.100 -0.011 0.000 0.979 1152 R CB -0.165 30.128 30.300 -0.011 0.000 0.877 1152 R HN 0.513 nan 8.270 nan 0.000 0.441 1153 K N -0.199 120.237 120.400 0.059 0.000 2.076 1153 K HA -0.037 4.282 4.320 -0.002 0.000 0.204 1153 K C 0.534 177.236 176.600 0.171 0.000 1.051 1153 K CA 0.709 57.071 56.287 0.125 0.000 0.949 1153 K CB -0.384 32.220 32.500 0.174 0.000 0.726 1153 K HN 0.083 nan 8.250 nan 0.000 0.443 1154 Y N 2.917 123.129 120.300 -0.146 0.000 2.425 1154 Y HA -0.039 4.510 4.550 -0.002 0.000 0.331 1154 Y C 1.686 177.417 175.900 -0.282 0.000 1.157 1154 Y CA -0.503 57.447 58.100 -0.251 0.000 1.372 1154 Y CB 0.914 39.218 38.460 -0.260 0.000 1.253 1154 Y HN 0.189 nan 8.280 nan 0.000 0.536 1155 T N -0.892 113.487 114.554 -0.291 0.000 3.035 1155 T HA -0.168 4.180 4.350 -0.002 0.000 0.268 1155 T C 0.931 175.578 174.700 -0.088 0.000 1.109 1155 T CA 1.042 63.021 62.100 -0.201 0.000 1.119 1155 T CB -0.310 68.433 68.868 -0.209 0.000 0.900 1155 T HN 0.561 nan 8.240 nan 0.000 0.503 1156 Y N 2.302 122.617 120.300 0.024 0.000 2.138 1156 Y HA 0.339 4.887 4.550 -0.002 0.000 0.286 1156 Y C 2.935 178.846 175.900 0.017 0.000 1.115 1156 Y CA -0.071 58.008 58.100 -0.034 0.000 1.105 1156 Y CB -1.359 37.023 38.460 -0.131 0.000 1.004 1156 Y HN 0.280 nan 8.280 nan 0.000 0.494 1157 G N 0.253 109.138 108.800 0.141 0.000 2.657 1157 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.210 1157 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.210 1157 G C 1.724 176.651 174.900 0.045 0.000 1.145 1157 G CA 1.238 46.368 45.100 0.051 0.000 0.776 1157 G HN 0.489 nan 8.290 nan 0.000 0.540 1158 K N -0.089 120.360 120.400 0.083 0.000 2.155 1158 K HA 0.004 4.323 4.320 -0.002 0.000 0.203 1158 K C 2.069 178.644 176.600 -0.041 0.000 1.052 1158 K CA 1.498 57.794 56.287 0.014 0.000 0.948 1158 K CB -0.672 31.826 32.500 -0.004 0.000 0.728 1158 K HN 0.563 nan 8.250 nan 0.000 0.448 1159 H N 0.324 119.391 119.070 -0.004 0.000 2.363 1159 H HA 0.157 4.711 4.556 -0.002 0.000 0.301 1159 H C 2.127 177.447 175.328 -0.014 0.000 1.074 1159 H CA 1.315 57.360 56.048 -0.006 0.000 1.354 1159 H CB 0.090 29.840 29.762 -0.020 0.000 1.397 1159 H HN 0.246 nan 8.280 nan 0.000 0.516 1160 I N 0.082 120.705 120.570 0.089 0.000 2.179 1160 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 1160 I C 2.201 178.328 176.117 0.018 0.000 1.088 1160 I CA 1.049 62.366 61.300 0.029 0.000 1.357 1160 I CB -0.797 37.199 38.000 -0.005 0.000 1.051 1160 I HN 0.245 nan 8.210 nan 0.000 0.409 1161 L N 1.249 122.477 121.223 0.009 0.000 2.083 1161 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 1161 L C 2.635 179.506 176.870 0.003 0.000 1.083 1161 L CA 1.923 56.761 54.840 -0.003 0.000 0.752 1161 L CB -0.725 41.327 42.059 -0.012 0.000 0.899 1161 L HN 0.194 nan 8.230 nan 0.000 0.433 1162 A N -0.820 121.997 122.820 -0.005 0.000 1.877 1162 A HA -0.227 4.092 4.320 -0.002 0.000 0.216 1162 A C 2.321 179.926 177.584 0.034 0.000 1.186 1162 A CA 1.822 53.857 52.037 -0.003 0.000 0.620 1162 A CB -0.470 18.503 19.000 -0.045 0.000 0.822 1162 A HN 0.418 nan 8.150 nan 0.000 0.443 1163 K N -0.968 119.459 120.400 0.044 0.000 2.103 1163 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 1163 K C 1.961 178.608 176.600 0.077 0.000 1.048 1163 K CA 1.460 57.785 56.287 0.064 0.000 0.930 1163 K CB -0.408 32.125 32.500 0.056 0.000 0.716 1163 K HN 0.427 nan 8.250 nan 0.000 0.444 1164 L N 1.665 122.913 121.223 0.041 0.000 1.993 1164 L HA -0.196 4.143 4.340 -0.002 0.000 0.206 1164 L C 2.728 179.639 176.870 0.067 0.000 1.074 1164 L CA 2.557 57.401 54.840 0.007 0.000 0.746 1164 L CB -0.840 41.208 42.059 -0.017 0.000 0.896 1164 L HN 0.265 nan 8.230 nan 0.000 0.435 1165 E N 0.284 120.525 120.200 0.068 0.000 2.049 1165 E HA -0.229 4.120 4.350 -0.002 0.000 0.198 1165 E C 2.013 178.707 176.600 0.156 0.000 1.007 1165 E CA 2.514 58.971 56.400 0.094 0.000 0.809 1165 E CB -1.450 28.277 29.700 0.045 0.000 0.749 1165 E HN 0.635 nan 8.360 nan 0.000 0.450 1166 K N -0.886 119.588 120.400 0.124 0.000 2.151 1166 K HA 0.344 4.662 4.320 -0.002 0.000 0.205 1166 K C 1.167 177.884 176.600 0.195 0.000 0.952 1166 K CA 1.632 57.983 56.287 0.106 0.000 0.993 1166 K CB -1.238 31.305 32.500 0.072 0.000 1.164 1166 K HN 1.940 nan 8.250 nan 0.000 0.638 1167 Y N 0.000 120.304 120.300 0.006 0.000 2.660 1167 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 1167 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 1167 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 1167 Y HN 0.000 nan 8.280 nan 0.000 0.758