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 3efl_1_B DATA FIRST_RESID 821 DATA SEQUENCE PYDASKWEFP RDRLKLGKPL GRGXXGQVIE ADAFGIDKTA TCRTVAVKML DATA SEQUENCE XXXATHSEHR ALMSELKILI HIGHHLNVVN LLGACTKPGG PLMVIVEFCK DATA SEQUENCE FGNLSTYLRS KRNEFVPYKX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXFL TLEHLICYSF QVAKGMEFLA DATA SEQUENCE SRKCIHRDLA ARNILLSEKN VVKICDFGXX XXXXXXXXXX XXXXXXLPLK DATA SEQUENCE WMAPETIFDR VYTIQSDVWS FGVLLWEIFS LGASPYPGVK IDEEFCRRLK DATA SEQUENCE EGTRMRAPDY TTPEMYQTML DCWHGEPSQR PTFSELVEHL GNLLQ 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 821 P HA 0.000 nan 4.420 nan 0.000 0.216 821 P C 0.000 177.396 177.300 0.160 0.000 1.155 821 P CA 0.000 63.168 63.100 0.114 0.000 0.800 821 P CB 0.000 31.756 31.700 0.093 0.000 0.726 822 Y N 3.241 123.582 120.300 0.068 0.000 2.831 822 Y HA 0.018 4.569 4.550 0.000 0.000 0.378 822 Y C 0.421 176.407 175.900 0.142 0.000 1.332 822 Y CA 0.399 58.561 58.100 0.103 0.000 1.693 822 Y CB -0.062 38.439 38.460 0.069 0.000 1.191 822 Y HN 0.042 nan 8.280 nan 0.000 0.516 823 D N 6.029 126.262 120.400 -0.278 0.000 2.468 823 D HA 0.224 4.865 4.640 0.000 0.000 0.218 823 D C 0.829 176.841 176.300 -0.480 0.000 1.155 823 D CA 0.563 54.419 54.000 -0.240 0.000 0.924 823 D CB 0.798 41.543 40.800 -0.091 0.000 1.029 823 D HN 0.750 nan 8.370 nan 0.000 0.515 824 A N 2.931 125.490 122.820 -0.436 0.000 1.978 824 A HA -0.178 4.143 4.320 0.000 0.000 0.220 824 A C 2.147 179.660 177.584 -0.118 0.000 1.170 824 A CA 1.584 53.485 52.037 -0.227 0.000 0.636 824 A CB -0.306 18.747 19.000 0.089 0.000 0.810 824 A HN 0.521 nan 8.150 nan 0.000 0.448 825 S N -1.071 114.553 115.700 -0.127 0.000 2.442 825 S HA -0.145 4.326 4.470 0.000 0.000 0.236 825 S C 1.867 176.355 174.600 -0.186 0.000 1.007 825 S CA 1.885 60.015 58.200 -0.116 0.000 0.965 825 S CB -0.218 62.921 63.200 -0.101 0.000 0.773 825 S HN 0.656 nan 8.310 nan 0.000 0.504 826 K N -1.792 118.423 120.400 -0.308 0.000 2.370 826 K HA 0.175 4.495 4.320 0.000 0.000 0.194 826 K C 1.047 177.238 176.600 -0.682 0.000 1.070 826 K CA 0.121 56.080 56.287 -0.546 0.000 0.998 826 K CB 0.112 32.161 32.500 -0.752 0.000 0.911 826 K HN 0.476 nan 8.250 nan 0.000 0.533 827 W N 0.879 122.104 121.300 -0.126 0.000 2.871 827 W HA 0.233 4.893 4.660 -0.001 0.000 0.267 827 W C 0.037 176.616 176.519 0.100 0.000 1.180 827 W CA -0.694 56.632 57.345 -0.032 0.000 1.463 827 W CB 0.533 29.957 29.460 -0.060 0.000 0.966 827 W HN -0.098 nan 8.180 nan 0.000 0.605 828 E N 1.565 121.950 120.200 0.308 0.000 2.417 828 E HA 0.048 4.398 4.350 0.000 0.000 0.261 828 E C -1.151 175.616 176.600 0.279 0.000 1.000 828 E CA 0.027 56.618 56.400 0.319 0.000 0.919 828 E CB 0.014 29.862 29.700 0.246 0.000 0.955 828 E HN -0.071 nan 8.360 nan 0.000 0.455 829 F N 6.187 126.203 119.950 0.110 0.000 2.482 829 F HA 0.503 5.032 4.527 0.002 0.000 0.331 829 F C -2.277 173.546 175.800 0.038 0.000 1.115 829 F CA -2.906 55.125 58.000 0.053 0.000 0.955 829 F CB 1.541 40.576 39.000 0.058 0.000 1.136 829 F HN 0.388 nan 8.300 nan 0.000 0.452 830 P HA 0.195 nan 4.420 nan 0.000 0.267 830 P C 0.284 177.342 177.300 -0.404 0.000 1.209 830 P CA 0.129 62.977 63.100 -0.420 0.000 0.763 830 P CB 0.623 32.056 31.700 -0.444 0.000 0.816 831 R N 2.563 122.976 120.500 -0.144 0.000 2.127 831 R HA -0.167 4.174 4.340 0.000 0.000 0.238 831 R C 1.075 177.343 176.300 -0.053 0.000 1.134 831 R CA 1.894 57.965 56.100 -0.048 0.000 0.975 831 R CB -0.534 29.763 30.300 -0.006 0.000 0.865 831 R HN 0.627 nan 8.270 nan 0.000 0.447 832 D N -0.121 120.228 120.400 -0.085 0.000 2.378 832 D HA -0.117 4.524 4.640 0.000 0.000 0.227 832 D C 0.944 177.235 176.300 -0.015 0.000 1.012 832 D CA 0.630 54.607 54.000 -0.038 0.000 0.905 832 D CB -0.082 40.699 40.800 -0.032 0.000 0.895 832 D HN 0.108 nan 8.370 nan 0.000 0.532 833 R N -0.460 119.979 120.500 -0.101 0.000 2.507 833 R HA 0.290 4.630 4.340 0.000 0.000 0.298 833 R C -0.430 176.025 176.300 0.259 0.000 0.999 833 R CA -0.480 55.636 56.100 0.026 0.000 1.082 833 R CB 0.528 30.629 30.300 -0.333 0.000 1.246 833 R HN 0.143 nan 8.270 nan 0.000 0.553 834 L N 1.275 122.619 121.223 0.202 0.000 2.343 834 L HA 0.317 4.658 4.340 0.000 0.000 0.278 834 L C -0.682 176.264 176.870 0.128 0.000 0.996 834 L CA -0.394 54.597 54.840 0.252 0.000 0.831 834 L CB 1.613 43.841 42.059 0.281 0.000 1.232 834 L HN -0.194 nan 8.230 nan 0.000 0.413 835 K N 6.194 126.654 120.400 0.099 0.000 2.347 835 K HA 0.439 4.759 4.320 0.000 0.000 0.262 835 K C -0.922 175.691 176.600 0.021 0.000 1.052 835 K CA -0.564 55.752 56.287 0.049 0.000 0.946 835 K CB 0.467 32.988 32.500 0.035 0.000 1.220 835 K HN 0.642 nan 8.250 nan 0.000 0.450 836 L N 3.298 124.531 121.223 0.018 0.000 2.490 836 L HA 0.123 4.463 4.340 0.000 0.000 0.274 836 L C 1.039 177.899 176.870 -0.016 0.000 1.201 836 L CA 0.055 54.895 54.840 -0.001 0.000 0.869 836 L CB 0.505 42.568 42.059 0.007 0.000 1.123 836 L HN 0.833 nan 8.230 nan 0.000 0.484 837 G N 2.934 111.712 108.800 -0.036 0.000 3.286 837 G HA2 0.359 4.319 3.960 0.000 0.000 0.166 837 G HA3 0.359 4.319 3.960 0.000 0.000 0.166 837 G C -0.776 174.104 174.900 -0.032 0.000 1.155 837 G CA -0.679 44.396 45.100 -0.042 0.000 0.871 837 G HN 0.478 nan 8.290 nan 0.000 0.637 838 K N 1.308 121.686 120.400 -0.037 0.000 2.270 838 K HA 0.322 4.643 4.320 0.000 0.000 0.276 838 K C -2.455 174.142 176.600 -0.004 0.000 1.023 838 K CA -1.180 55.099 56.287 -0.015 0.000 0.955 838 K CB 1.297 33.793 32.500 -0.007 0.000 0.975 838 K HN 0.086 nan 8.250 nan 0.000 0.471 839 P HA -0.010 nan 4.420 nan 0.000 0.268 839 P C -0.113 177.228 177.300 0.070 0.000 1.205 839 P CA 0.253 63.376 63.100 0.039 0.000 0.771 839 P CB 0.513 32.235 31.700 0.037 0.000 0.858 840 L N 1.426 122.717 121.223 0.114 0.000 2.638 840 L HA 0.432 4.772 4.340 0.000 0.000 0.232 840 L C 0.963 177.964 176.870 0.219 0.000 1.099 840 L CA 0.184 55.137 54.840 0.188 0.000 0.883 840 L CB 0.151 42.368 42.059 0.264 0.000 1.136 840 L HN 0.539 nan 8.230 nan 0.000 0.492 841 G N 0.364 109.271 108.800 0.179 0.000 2.503 841 G HA2 0.345 4.305 3.960 0.000 0.000 0.305 841 G HA3 0.345 4.305 3.960 0.000 0.000 0.305 841 G C -1.924 173.046 174.900 0.116 0.000 1.575 841 G CA -0.669 44.517 45.100 0.144 0.000 0.890 841 G HN -0.088 nan 8.290 nan 0.000 0.612 842 R N 0.623 121.159 120.500 0.060 0.000 2.740 842 R HA 0.850 5.190 4.340 0.000 0.000 0.282 842 R C 0.055 176.377 176.300 0.037 0.000 0.969 842 R CA -0.050 56.079 56.100 0.048 0.000 0.918 842 R CB 2.086 32.404 30.300 0.031 0.000 1.175 842 R HN 1.187 nan 8.270 nan 0.000 0.464 847 Q N -0.478 119.341 119.800 0.031 0.000 2.379 847 Q HA 0.665 5.005 4.340 0.000 0.000 0.278 847 Q C -1.661 174.367 176.000 0.046 0.000 1.068 847 Q CA -0.926 54.905 55.803 0.046 0.000 0.816 847 Q CB 2.127 30.887 28.738 0.036 0.000 1.387 847 Q HN 0.628 nan 8.270 nan 0.000 0.413 848 V N 3.287 123.249 119.914 0.079 0.000 2.394 848 V HA 0.537 4.657 4.120 0.000 0.000 0.282 848 V C -0.017 176.114 176.094 0.061 0.000 1.031 848 V CA -0.459 61.879 62.300 0.063 0.000 0.881 848 V CB 1.173 33.057 31.823 0.101 0.000 0.982 848 V HN 0.691 nan 8.190 nan 0.000 0.451 849 I N 3.343 123.926 120.570 0.023 0.000 2.608 849 I HA 0.435 4.606 4.170 0.000 0.000 0.295 849 I C -0.012 176.079 176.117 -0.042 0.000 1.049 849 I CA -0.667 60.635 61.300 0.004 0.000 1.063 849 I CB 2.457 40.455 38.000 -0.003 0.000 1.248 849 I HN 0.611 nan 8.210 nan 0.000 0.424 850 E N 3.980 124.127 120.200 -0.088 0.000 2.354 850 E HA 0.615 4.965 4.350 0.000 0.000 0.269 850 E C -1.016 175.472 176.600 -0.187 0.000 1.036 850 E CA -0.277 55.978 56.400 -0.241 0.000 0.876 850 E CB 1.194 30.702 29.700 -0.321 0.000 1.009 850 E HN 0.718 nan 8.360 nan 0.000 0.416 851 A N 4.168 126.860 122.820 -0.214 0.000 2.606 851 A HA 0.369 4.690 4.320 0.000 0.000 0.293 851 A C -1.588 175.930 177.584 -0.110 0.000 1.082 851 A CA -0.895 51.073 52.037 -0.116 0.000 0.685 851 A CB 1.586 20.557 19.000 -0.048 0.000 1.284 851 A HN 0.672 nan 8.150 nan 0.000 0.408 852 D N 1.458 121.833 120.400 -0.041 0.000 2.329 852 D HA 0.516 5.156 4.640 0.000 0.000 0.232 852 D C -0.290 176.055 176.300 0.075 0.000 1.088 852 D CA 0.289 54.287 54.000 -0.004 0.000 0.835 852 D CB 1.803 42.607 40.800 0.007 0.000 1.078 852 D HN 0.721 nan 8.370 nan 0.000 0.495 853 A N 2.786 125.651 122.820 0.074 0.000 2.271 853 A HA 0.364 4.684 4.320 0.000 0.000 0.317 853 A C -0.709 177.041 177.584 0.276 0.000 1.245 853 A CA -0.701 51.427 52.037 0.151 0.000 0.857 853 A CB 0.404 19.325 19.000 -0.132 0.000 1.175 853 A HN 0.433 nan 8.150 nan 0.000 0.512 854 F N 3.533 123.641 119.950 0.264 0.000 2.413 854 F HA 0.506 5.032 4.527 -0.001 0.000 0.359 854 F C 1.058 177.022 175.800 0.275 0.000 1.122 854 F CA -0.286 57.830 58.000 0.193 0.000 1.160 854 F CB 0.247 39.321 39.000 0.122 0.000 1.146 854 F HN 1.174 nan 8.300 nan 0.000 0.514 855 G N 6.195 115.070 108.800 0.124 0.000 2.272 855 G HA2 -0.324 3.637 3.960 0.000 0.000 0.280 855 G HA3 -0.324 3.637 3.960 0.000 0.000 0.280 855 G C 0.860 175.794 174.900 0.056 0.000 1.067 855 G CA 0.408 45.460 45.100 -0.079 0.000 0.902 855 G HN 0.844 nan 8.290 nan 0.000 0.500 856 I N -0.181 120.378 120.570 -0.018 0.000 3.251 856 I HA 0.148 4.318 4.170 0.000 0.000 0.277 856 I C 1.108 177.163 176.117 -0.104 0.000 1.268 856 I CA 1.097 62.266 61.300 -0.217 0.000 1.449 856 I CB 0.088 37.712 38.000 -0.626 0.000 1.083 856 I HN 0.540 nan 8.210 nan 0.000 0.464 857 D N -1.910 118.456 120.400 -0.056 0.000 2.585 857 D HA 0.181 4.821 4.640 0.000 0.000 0.254 857 D C 0.458 176.738 176.300 -0.034 0.000 1.067 857 D CA -0.730 53.241 54.000 -0.049 0.000 1.090 857 D CB 0.574 41.349 40.800 -0.043 0.000 1.408 857 D HN -0.247 nan 8.370 nan 0.000 0.554 858 K N -1.082 119.295 120.400 -0.039 0.000 2.442 858 K HA -0.062 4.258 4.320 0.000 0.000 0.198 858 K C 1.511 178.104 176.600 -0.013 0.000 1.044 858 K CA 1.436 57.704 56.287 -0.032 0.000 0.948 858 K CB -0.366 32.110 32.500 -0.040 0.000 0.762 858 K HN 0.659 nan 8.250 nan 0.000 0.472 859 T N -2.072 112.480 114.554 -0.002 0.000 3.055 859 T HA 0.098 4.448 4.350 0.000 0.000 0.265 859 T C 1.214 175.937 174.700 0.039 0.000 1.111 859 T CA 0.521 62.630 62.100 0.015 0.000 1.118 859 T CB -0.126 68.753 68.868 0.018 0.000 0.909 859 T HN 0.189 nan 8.240 nan 0.000 0.501 860 A N 0.941 123.786 122.820 0.042 0.000 2.860 860 A HA -0.149 4.172 4.320 0.000 0.000 0.267 860 A C 0.835 178.530 177.584 0.185 0.000 1.421 860 A CA 1.230 53.318 52.037 0.084 0.000 0.831 860 A CB -2.779 16.269 19.000 0.080 0.000 1.041 860 A HN 1.206 nan 8.150 nan 0.000 0.623 861 T N -3.271 111.369 114.554 0.143 0.000 2.910 861 T HA 0.579 4.929 4.350 0.000 0.000 0.279 861 T C 0.505 175.320 174.700 0.192 0.000 0.989 861 T CA -0.284 61.906 62.100 0.150 0.000 0.968 861 T CB 1.461 70.377 68.868 0.080 0.000 1.135 861 T HN 1.468 nan 8.240 nan 0.000 0.562 862 C N 1.199 120.583 119.300 0.139 0.000 2.435 862 C HA 0.722 5.183 4.460 0.000 0.000 0.375 862 C C 0.302 175.337 174.990 0.074 0.000 1.281 862 C CA -0.522 58.573 59.018 0.128 0.000 1.963 862 C CB -0.854 26.924 27.740 0.064 0.000 2.490 862 C HN 0.988 nan 8.230 nan 0.000 0.557 863 R N 3.723 124.260 120.500 0.062 0.000 2.628 863 R HA 0.468 4.809 4.340 0.000 0.000 0.288 863 R C -0.738 175.558 176.300 -0.008 0.000 0.980 863 R CA -0.269 55.844 56.100 0.022 0.000 0.891 863 R CB 1.658 31.962 30.300 0.006 0.000 1.188 863 R HN 0.774 nan 8.270 nan 0.000 0.450 864 T N 3.767 118.313 114.554 -0.015 0.000 2.794 864 T HA 0.359 4.709 4.350 0.000 0.000 0.296 864 T C -0.067 174.596 174.700 -0.061 0.000 0.949 864 T CA -0.457 61.586 62.100 -0.095 0.000 1.101 864 T CB 0.890 69.676 68.868 -0.136 0.000 0.905 864 T HN 0.427 nan 8.240 nan 0.000 0.516 865 V N -0.003 119.833 119.914 -0.129 0.000 3.141 865 V HA 1.015 5.135 4.120 0.000 0.000 0.312 865 V C -0.520 175.524 176.094 -0.083 0.000 1.157 865 V CA -1.684 60.589 62.300 -0.046 0.000 1.041 865 V CB 1.673 33.455 31.823 -0.070 0.000 1.071 865 V HN 0.957 nan 8.190 nan 0.000 0.441 866 A N 1.356 124.190 122.820 0.023 0.000 2.304 866 A HA 0.845 5.165 4.320 0.000 0.000 0.323 866 A C -0.618 176.951 177.584 -0.026 0.000 1.195 866 A CA -0.625 51.425 52.037 0.022 0.000 0.826 866 A CB 1.222 20.276 19.000 0.091 0.000 1.184 866 A HN 1.385 nan 8.150 nan 0.000 0.496 867 V N 2.723 122.618 119.914 -0.032 0.000 2.444 867 V HA 0.385 4.506 4.120 0.000 0.000 0.294 867 V C -0.050 176.027 176.094 -0.028 0.000 1.022 867 V CA -0.663 61.620 62.300 -0.028 0.000 0.850 867 V CB 1.439 33.253 31.823 -0.015 0.000 0.992 867 V HN 0.923 nan 8.190 nan 0.000 0.426 868 K N 6.487 126.862 120.400 -0.042 0.000 2.240 868 K HA 0.817 5.137 4.320 0.000 0.000 0.271 868 K C -0.491 176.086 176.600 -0.038 0.000 1.018 868 K CA -0.342 55.919 56.287 -0.043 0.000 0.874 868 K CB 0.949 33.408 32.500 -0.069 0.000 1.098 868 K HN 0.829 nan 8.250 nan 0.000 0.458 869 M N 2.778 122.364 119.600 -0.024 0.000 2.683 869 M HA 0.454 4.934 4.480 0.000 0.000 0.274 869 M C -1.556 174.736 176.300 -0.014 0.000 1.272 869 M CA -1.073 54.213 55.300 -0.024 0.000 0.833 869 M CB 1.307 33.901 32.600 -0.009 0.000 1.708 869 M HN 0.316 nan 8.290 nan 0.000 0.463 875 T N -0.788 113.813 114.554 0.078 0.000 2.900 875 T HA 0.311 4.661 4.350 0.000 0.000 0.307 875 T C 1.067 175.879 174.700 0.187 0.000 1.065 875 T CA 0.834 62.986 62.100 0.087 0.000 1.105 875 T CB 0.101 68.993 68.868 0.039 0.000 0.979 875 T HN 0.655 nan 8.240 nan 0.000 0.544 876 H N 0.494 119.566 119.070 0.004 0.000 2.422 876 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 876 H C 2.554 177.908 175.328 0.044 0.000 1.098 876 H CA 1.096 57.143 56.048 -0.002 0.000 1.315 876 H CB 0.035 29.771 29.762 -0.043 0.000 1.382 876 H HN 0.724 nan 8.280 nan 0.000 0.523 877 S N 0.557 116.350 115.700 0.155 0.000 2.370 877 S HA -0.183 4.287 4.470 0.000 0.000 0.226 877 S C 1.899 176.545 174.600 0.077 0.000 1.033 877 S CA 1.502 59.757 58.200 0.090 0.000 1.011 877 S CB -0.016 63.215 63.200 0.052 0.000 0.852 877 S HN 0.503 nan 8.310 nan 0.000 0.457 878 E N -0.449 119.801 120.200 0.083 0.000 2.072 878 E HA -0.140 4.210 4.350 0.000 0.000 0.190 878 E C 2.126 178.760 176.600 0.057 0.000 0.982 878 E CA 1.002 57.435 56.400 0.055 0.000 0.803 878 E CB -0.402 29.327 29.700 0.049 0.000 0.755 878 E HN 0.633 nan 8.360 nan 0.000 0.453 879 H N 1.781 120.850 119.070 -0.002 0.000 2.387 879 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 879 H C 2.081 177.378 175.328 -0.051 0.000 1.090 879 H CA 1.538 57.564 56.048 -0.036 0.000 1.332 879 H CB 0.151 29.878 29.762 -0.059 0.000 1.386 879 H HN 0.007 nan 8.280 nan 0.000 0.516 880 R N -0.019 120.580 120.500 0.165 0.000 2.066 880 R HA -0.065 4.275 4.340 0.000 0.000 0.232 880 R C 2.632 178.929 176.300 -0.006 0.000 1.131 880 R CA 1.313 57.469 56.100 0.092 0.000 0.955 880 R CB -0.230 30.116 30.300 0.077 0.000 0.851 880 R HN 0.340 nan 8.270 nan 0.000 0.432 881 A N 0.800 123.612 122.820 -0.013 0.000 1.877 881 A HA -0.175 4.145 4.320 0.000 0.000 0.216 881 A C 1.996 179.531 177.584 -0.081 0.000 1.186 881 A CA 1.211 53.223 52.037 -0.042 0.000 0.620 881 A CB -0.635 18.348 19.000 -0.029 0.000 0.822 881 A HN 0.338 nan 8.150 nan 0.000 0.443 882 L N -1.219 119.939 121.223 -0.108 0.000 2.046 882 L HA -0.127 4.213 4.340 0.000 0.000 0.208 882 L C 2.417 179.179 176.870 -0.180 0.000 1.077 882 L CA 2.641 57.393 54.840 -0.147 0.000 0.747 882 L CB -0.576 41.376 42.059 -0.178 0.000 0.896 882 L HN 0.448 nan 8.230 nan 0.000 0.432 883 M N -1.203 118.264 119.600 -0.221 0.000 2.159 883 M HA -0.163 4.318 4.480 0.000 0.000 0.263 883 M C 2.260 178.479 176.300 -0.135 0.000 1.063 883 M CA 1.799 56.975 55.300 -0.208 0.000 1.110 883 M CB -0.478 32.011 32.600 -0.185 0.000 1.374 883 M HN 0.259 nan 8.290 nan 0.000 0.411 884 S N -0.051 115.587 115.700 -0.104 0.000 2.356 884 S HA -0.190 4.280 4.470 0.000 0.000 0.223 884 S C 1.844 176.387 174.600 -0.095 0.000 1.032 884 S CA 1.556 59.705 58.200 -0.085 0.000 1.005 884 S CB -0.444 62.714 63.200 -0.070 0.000 0.867 884 S HN 0.668 nan 8.310 nan 0.000 0.449 885 E N 0.699 120.835 120.200 -0.106 0.000 2.085 885 E HA -0.204 4.147 4.350 0.000 0.000 0.194 885 E C 2.063 178.589 176.600 -0.123 0.000 0.994 885 E CA 1.096 57.429 56.400 -0.112 0.000 0.801 885 E CB -0.180 29.451 29.700 -0.115 0.000 0.743 885 E HN 0.330 nan 8.360 nan 0.000 0.453 886 L N 1.262 122.402 121.223 -0.138 0.000 2.017 886 L HA -0.187 4.154 4.340 0.000 0.000 0.208 886 L C 1.973 178.753 176.870 -0.149 0.000 1.073 886 L CA 1.853 56.596 54.840 -0.161 0.000 0.745 886 L CB -0.417 41.541 42.059 -0.168 0.000 0.894 886 L HN -0.046 nan 8.230 nan 0.000 0.432 887 K N 0.109 120.449 120.400 -0.100 0.000 2.032 887 K HA -0.117 4.203 4.320 0.000 0.000 0.209 887 K C 2.247 178.826 176.600 -0.035 0.000 1.048 887 K CA 2.040 58.295 56.287 -0.054 0.000 0.927 887 K CB -0.750 31.723 32.500 -0.045 0.000 0.712 887 K HN 0.436 nan 8.250 nan 0.000 0.441 888 I N 1.042 121.584 120.570 -0.047 0.000 2.163 888 I HA -0.293 3.878 4.170 0.000 0.000 0.243 888 I C 2.325 178.448 176.117 0.010 0.000 1.085 888 I CA 1.149 62.448 61.300 -0.001 0.000 1.347 888 I CB -0.326 37.650 38.000 -0.040 0.000 1.044 888 I HN 0.061 nan 8.210 nan 0.000 0.408 889 L N 0.261 121.441 121.223 -0.071 0.000 2.131 889 L HA -0.218 4.122 4.340 0.000 0.000 0.210 889 L C 2.464 179.260 176.870 -0.124 0.000 1.092 889 L CA 1.316 56.098 54.840 -0.098 0.000 0.759 889 L CB -0.356 41.608 42.059 -0.159 0.000 0.903 889 L HN 0.260 nan 8.230 nan 0.000 0.435 890 I N -1.087 119.376 120.570 -0.178 0.000 2.353 890 I HA -0.286 3.884 4.170 0.000 0.000 0.248 890 I C 2.580 178.729 176.117 0.055 0.000 1.119 890 I CA 1.100 62.292 61.300 -0.179 0.000 1.417 890 I CB -0.305 37.557 38.000 -0.230 0.000 1.078 890 I HN 0.314 nan 8.210 nan 0.000 0.421 891 H N 1.951 121.009 119.070 -0.020 0.000 2.326 891 H HA -0.156 4.400 4.556 0.000 0.000 0.301 891 H C 2.160 177.505 175.328 0.028 0.000 1.081 891 H CA 2.173 58.229 56.048 0.013 0.000 1.334 891 H CB -0.246 29.509 29.762 -0.013 0.000 1.385 891 H HN 0.396 nan 8.280 nan 0.000 0.504 892 I N -1.934 118.574 120.570 -0.103 0.000 2.286 892 I HA 0.097 4.267 4.170 0.000 0.000 0.248 892 I C 1.407 177.550 176.117 0.044 0.000 1.115 892 I CA 0.835 62.050 61.300 -0.141 0.000 1.392 892 I CB -0.663 37.339 38.000 0.003 0.000 1.065 892 I HN 0.539 nan 8.210 nan 0.000 0.418 893 G N 0.533 109.412 108.800 0.131 0.000 2.685 893 G HA2 -0.274 3.686 3.960 0.000 0.000 0.387 893 G HA3 -0.274 3.686 3.960 0.000 0.000 0.387 893 G C -0.581 174.495 174.900 0.294 0.000 1.324 893 G CA 0.059 45.303 45.100 0.239 0.000 0.878 893 G HN 0.955 nan 8.290 nan 0.000 0.527 894 H N 0.348 119.495 119.070 0.129 0.000 2.511 894 H HA 0.761 5.317 4.556 0.000 0.000 0.346 894 H C -0.015 175.172 175.328 -0.234 0.000 1.128 894 H CA 0.138 56.185 56.048 -0.002 0.000 1.342 894 H CB 1.116 30.875 29.762 -0.004 0.000 1.470 894 H HN 0.879 nan 8.280 nan 0.000 0.546 895 H N 4.757 123.076 119.070 -1.250 0.000 3.123 895 H HA 0.008 4.564 4.556 0.000 0.000 0.346 895 H C -0.206 174.567 175.328 -0.925 0.000 1.138 895 H CA -0.659 54.695 56.048 -1.157 0.000 1.273 895 H CB 1.316 30.146 29.762 -1.553 0.000 1.926 895 H HN 0.703 nan 8.280 nan 0.000 0.524 896 L N 4.262 124.992 121.223 -0.821 0.000 2.261 896 L HA -0.061 4.279 4.340 0.000 0.000 0.216 896 L C 0.041 176.839 176.870 -0.119 0.000 1.114 896 L CA 2.012 56.635 54.840 -0.362 0.000 0.777 896 L CB -0.437 41.449 42.059 -0.288 0.000 0.910 896 L HN 0.559 nan 8.230 nan 0.000 0.440 897 N N -1.600 117.171 118.700 0.117 0.000 2.275 897 N HA 0.274 5.015 4.740 0.000 0.000 0.236 897 N C -1.256 174.256 175.510 0.003 0.000 1.154 897 N CA -0.181 52.911 53.050 0.070 0.000 0.866 897 N CB 0.963 39.502 38.487 0.086 0.000 1.093 897 N HN 0.056 nan 8.380 nan 0.000 0.515 898 V N 0.896 120.790 119.914 -0.034 0.000 2.686 898 V HA 0.242 4.362 4.120 0.000 0.000 0.306 898 V C 0.142 176.204 176.094 -0.054 0.000 1.065 898 V CA -1.041 61.236 62.300 -0.039 0.000 0.894 898 V CB 2.260 34.068 31.823 -0.025 0.000 1.004 898 V HN -0.181 nan 8.190 nan 0.000 0.424 899 V N 3.887 123.779 119.914 -0.037 0.000 2.539 899 V HA -0.038 4.082 4.120 0.000 0.000 0.300 899 V C 0.568 176.646 176.094 -0.027 0.000 1.019 899 V CA 0.475 62.750 62.300 -0.040 0.000 1.160 899 V CB 0.199 31.987 31.823 -0.058 0.000 0.901 899 V HN 0.959 nan 8.190 nan 0.000 0.481 900 N N 3.841 122.541 118.700 0.001 0.000 2.479 900 N HA 0.376 5.116 4.740 0.000 0.000 0.285 900 N C -0.662 174.878 175.510 0.049 0.000 1.075 900 N CA -0.632 52.452 53.050 0.057 0.000 0.967 900 N CB 1.258 39.844 38.487 0.166 0.000 1.137 900 N HN 0.599 nan 8.380 nan 0.000 0.472 901 L N 3.943 125.189 121.223 0.039 0.000 2.410 901 L HA 0.232 4.572 4.340 0.000 0.000 0.273 901 L C 0.198 177.161 176.870 0.155 0.000 1.152 901 L CA 0.495 55.325 54.840 -0.015 0.000 0.855 901 L CB 0.340 42.250 42.059 -0.248 0.000 1.129 901 L HN 0.760 nan 8.230 nan 0.000 0.463 902 L N 4.195 125.494 121.223 0.125 0.000 2.500 902 L HA 0.524 4.864 4.340 0.000 0.000 0.219 902 L C 0.941 177.972 176.870 0.268 0.000 1.057 902 L CA 0.425 55.367 54.840 0.169 0.000 0.854 902 L CB 0.109 42.167 42.059 -0.001 0.000 1.078 902 L HN 0.852 nan 8.230 nan 0.000 0.480 903 G N -0.616 108.313 108.800 0.215 0.000 2.321 903 G HA2 0.613 4.573 3.960 0.000 0.000 0.296 903 G HA3 0.613 4.573 3.960 0.000 0.000 0.296 903 G C -2.192 172.827 174.900 0.198 0.000 1.287 903 G CA 0.116 45.404 45.100 0.315 0.000 0.846 903 G HN 0.119 nan 8.290 nan 0.000 0.508 904 A N -1.793 121.194 122.820 0.278 0.000 2.604 904 A HA 0.645 4.965 4.320 0.000 0.000 0.295 904 A C -1.153 176.564 177.584 0.222 0.000 1.067 904 A CA -0.206 51.947 52.037 0.193 0.000 0.683 904 A CB 1.103 20.188 19.000 0.141 0.000 1.281 904 A HN 1.715 nan 8.150 nan 0.000 0.407 905 C N 2.068 121.445 119.300 0.129 0.000 2.294 905 C HA 0.614 5.074 4.460 0.000 0.000 0.319 905 C C 1.536 176.544 174.990 0.031 0.000 1.164 905 C CA 0.299 59.380 59.018 0.105 0.000 1.497 905 C CB -0.419 27.378 27.740 0.095 0.000 2.061 905 C HN 1.007 nan 8.230 nan 0.000 0.438 906 T N -0.926 113.640 114.554 0.019 0.000 2.987 906 T HA 0.097 4.448 4.350 0.000 0.000 0.248 906 T C 0.685 175.380 174.700 -0.008 0.000 0.997 906 T CA -0.131 61.936 62.100 -0.055 0.000 1.013 906 T CB 0.010 68.741 68.868 -0.228 0.000 1.077 906 T HN 0.726 nan 8.240 nan 0.000 0.483 907 K N 2.425 122.844 120.400 0.031 0.000 2.344 907 K HA 0.277 4.598 4.320 0.000 0.000 0.260 907 K C -2.660 173.952 176.600 0.019 0.000 0.988 907 K CA -1.134 55.173 56.287 0.033 0.000 0.909 907 K CB -0.864 31.664 32.500 0.047 0.000 0.968 907 K HN 0.043 nan 8.250 nan 0.000 0.505 908 P HA 0.069 nan 4.420 nan 0.000 0.269 908 P C 0.312 177.617 177.300 0.008 0.000 1.215 908 P CA 0.479 63.583 63.100 0.008 0.000 0.780 908 P CB 0.729 32.432 31.700 0.004 0.000 0.898 909 G N -0.324 108.480 108.800 0.007 0.000 2.205 909 G HA2 0.241 4.201 3.960 0.000 0.000 0.180 909 G HA3 0.241 4.201 3.960 0.000 0.000 0.180 909 G C 0.171 175.076 174.900 0.008 0.000 1.004 909 G CA -0.132 44.971 45.100 0.005 0.000 0.670 909 G HN 0.992 nan 8.290 nan 0.000 0.496 910 G N -0.950 107.858 108.800 0.012 0.000 2.321 910 G HA2 0.648 4.608 3.960 0.000 0.000 0.296 910 G HA3 0.648 4.608 3.960 0.000 0.000 0.296 910 G C -3.144 171.768 174.900 0.021 0.000 1.287 910 G CA 0.077 45.187 45.100 0.016 0.000 0.846 910 G HN 0.359 nan 8.290 nan 0.000 0.508 911 P HA 0.440 nan 4.420 nan 0.000 0.272 911 P C -0.257 177.050 177.300 0.011 0.000 1.223 911 P CA -0.571 62.542 63.100 0.023 0.000 0.784 911 P CB 0.780 32.492 31.700 0.019 0.000 0.923 912 L N 3.280 124.501 121.223 -0.004 0.000 2.410 912 L HA 0.304 4.645 4.340 0.000 0.000 0.273 912 L C -0.533 176.303 176.870 -0.057 0.000 1.152 912 L CA 0.957 55.760 54.840 -0.061 0.000 0.855 912 L CB -0.500 41.448 42.059 -0.185 0.000 1.129 912 L HN 0.305 nan 8.230 nan 0.000 0.463 913 M N 5.199 124.773 119.600 -0.044 0.000 2.446 913 M HA 0.483 4.963 4.480 0.000 0.000 0.294 913 M C -1.352 174.930 176.300 -0.029 0.000 1.158 913 M CA -0.809 54.477 55.300 -0.024 0.000 0.899 913 M CB 2.325 34.938 32.600 0.021 0.000 1.687 913 M HN 0.234 nan 8.290 nan 0.000 0.455 914 V N 4.086 123.974 119.914 -0.043 0.000 2.407 914 V HA 0.532 4.652 4.120 0.000 0.000 0.291 914 V C -0.561 175.508 176.094 -0.043 0.000 1.018 914 V CA -0.524 61.743 62.300 -0.055 0.000 0.842 914 V CB 1.721 33.488 31.823 -0.093 0.000 0.996 914 V HN 0.691 nan 8.190 nan 0.000 0.426 915 I N 6.151 126.705 120.570 -0.027 0.000 2.354 915 I HA 0.704 4.874 4.170 0.000 0.000 0.292 915 I C -0.071 176.022 176.117 -0.040 0.000 0.989 915 I CA -0.723 60.555 61.300 -0.036 0.000 1.188 915 I CB 1.742 39.712 38.000 -0.051 0.000 1.342 915 I HN 0.520 nan 8.210 nan 0.000 0.457 916 V N 1.865 121.757 119.914 -0.038 0.000 3.141 916 V HA 0.567 4.688 4.120 0.000 0.000 0.312 916 V C -0.356 175.740 176.094 0.003 0.000 1.157 916 V CA -1.037 61.248 62.300 -0.024 0.000 1.041 916 V CB 1.780 33.574 31.823 -0.047 0.000 1.071 916 V HN 0.852 nan 8.190 nan 0.000 0.441 917 E N 1.333 121.543 120.200 0.018 0.000 2.414 917 E HA 0.219 4.570 4.350 0.000 0.000 0.263 917 E C -1.020 175.632 176.600 0.086 0.000 1.000 917 E CA -0.416 56.011 56.400 0.044 0.000 0.914 917 E CB 0.750 30.469 29.700 0.032 0.000 0.948 917 E HN 0.643 nan 8.360 nan 0.000 0.444 918 F N 3.169 123.083 119.950 -0.061 0.000 2.412 918 F HA 0.246 4.775 4.527 0.002 0.000 0.348 918 F C -0.684 175.074 175.800 -0.070 0.000 1.102 918 F CA -1.517 56.442 58.000 -0.068 0.000 1.196 918 F CB 0.819 39.779 39.000 -0.066 0.000 1.144 918 F HN 0.506 nan 8.300 nan 0.000 0.541 919 C N 8.153 127.016 119.300 -0.729 0.000 2.242 919 C HA 0.233 4.693 4.460 0.000 0.000 0.317 919 C C 1.329 175.668 174.990 -1.086 0.000 1.087 919 C CA -0.937 57.698 59.018 -0.638 0.000 1.535 919 C CB -0.512 27.038 27.740 -0.317 0.000 1.893 919 C HN 0.987 nan 8.230 nan 0.000 0.426 920 K N 1.137 120.842 120.400 -1.158 0.000 2.160 920 K HA -0.162 4.158 4.320 0.000 0.000 0.206 920 K C 0.772 176.983 176.600 -0.649 0.000 1.047 920 K CA 1.980 57.667 56.287 -1.001 0.000 0.930 920 K CB -0.306 31.769 32.500 -0.709 0.000 0.720 920 K HN 0.598 nan 8.250 nan 0.000 0.450 921 F N 1.868 121.669 119.950 -0.248 0.000 2.804 921 F HA 0.192 4.720 4.527 0.001 0.000 0.303 921 F C 1.417 177.156 175.800 -0.102 0.000 1.154 921 F CA 0.294 58.208 58.000 -0.144 0.000 1.401 921 F CB 0.022 38.900 39.000 -0.204 0.000 1.106 921 F HN 0.395 nan 8.300 nan 0.000 0.568 922 G N 1.345 110.137 108.800 -0.014 0.000 2.750 922 G HA2 -0.334 3.626 3.960 0.000 0.000 0.228 922 G HA3 -0.334 3.626 3.960 0.000 0.000 0.228 922 G C -0.395 174.529 174.900 0.040 0.000 1.367 922 G CA -0.413 44.712 45.100 0.041 0.000 0.871 922 G HN 0.618 nan 8.290 nan 0.000 0.560 923 N N -0.774 117.964 118.700 0.063 0.000 2.482 923 N HA 0.405 5.145 4.740 0.000 0.000 0.260 923 N C 1.385 176.909 175.510 0.024 0.000 1.236 923 N CA -0.001 53.074 53.050 0.041 0.000 0.938 923 N CB 0.870 39.378 38.487 0.034 0.000 1.128 923 N HN 0.818 nan 8.380 nan 0.000 0.448 924 L N 1.252 122.462 121.223 -0.020 0.000 2.131 924 L HA -0.126 4.215 4.340 0.000 0.000 0.210 924 L C 2.325 179.207 176.870 0.021 0.000 1.092 924 L CA 1.651 56.465 54.840 -0.045 0.000 0.759 924 L CB -1.210 40.780 42.059 -0.114 0.000 0.903 924 L HN 0.903 nan 8.230 nan 0.000 0.435 925 S N -1.838 113.879 115.700 0.028 0.000 2.345 925 S HA -0.198 4.273 4.470 0.000 0.000 0.220 925 S C 1.955 176.570 174.600 0.024 0.000 1.031 925 S CA 1.925 60.147 58.200 0.036 0.000 0.996 925 S CB -0.420 62.818 63.200 0.062 0.000 0.882 925 S HN 0.596 nan 8.310 nan 0.000 0.445 926 T N 0.649 115.224 114.554 0.035 0.000 2.746 926 T HA -0.106 4.245 4.350 0.000 0.000 0.267 926 T C 1.483 176.204 174.700 0.035 0.000 1.039 926 T CA 1.685 63.804 62.100 0.031 0.000 1.142 926 T CB -0.639 68.255 68.868 0.043 0.000 0.866 926 T HN 0.604 nan 8.240 nan 0.000 0.444 927 Y N 1.839 122.109 120.300 -0.049 0.000 2.114 927 Y HA -0.090 4.460 4.550 0.000 0.000 0.284 927 Y C 2.054 177.901 175.900 -0.087 0.000 1.143 927 Y CA 1.152 59.213 58.100 -0.065 0.000 1.135 927 Y CB -0.585 37.821 38.460 -0.091 0.000 0.980 927 Y HN 0.108 nan 8.280 nan 0.000 0.499 928 L N -0.123 121.038 121.223 -0.102 0.000 2.079 928 L HA -0.259 4.081 4.340 0.000 0.000 0.210 928 L C 2.607 179.323 176.870 -0.256 0.000 1.081 928 L CA 1.595 56.306 54.840 -0.215 0.000 0.752 928 L CB -0.561 41.415 42.059 -0.138 0.000 0.896 928 L HN 0.203 nan 8.230 nan 0.000 0.433 929 R N -0.111 120.288 120.500 -0.168 0.000 2.096 929 R HA -0.132 4.208 4.340 0.000 0.000 0.235 929 R C 2.489 178.691 176.300 -0.162 0.000 1.127 929 R CA 1.630 57.645 56.100 -0.141 0.000 0.968 929 R CB -0.385 29.871 30.300 -0.072 0.000 0.861 929 R HN 0.462 nan 8.270 nan 0.000 0.440 930 S N 0.279 115.859 115.700 -0.200 0.000 2.515 930 S HA 0.019 4.489 4.470 0.000 0.000 0.231 930 S C 1.427 175.869 174.600 -0.262 0.000 0.987 930 S CA 0.654 58.732 58.200 -0.202 0.000 0.936 930 S CB 0.233 63.315 63.200 -0.197 0.000 0.766 930 S HN 0.055 nan 8.310 nan 0.000 0.528 931 K N 0.880 121.078 120.400 -0.338 0.000 2.358 931 K HA 0.323 4.643 4.320 0.000 0.000 0.200 931 K C 1.652 178.137 176.600 -0.191 0.000 1.030 931 K CA -0.128 55.977 56.287 -0.304 0.000 1.097 931 K CB 0.013 32.261 32.500 -0.421 0.000 0.862 931 K HN 0.412 nan 8.250 nan 0.000 0.534 932 R N 0.776 121.159 120.500 -0.195 0.000 2.091 932 R HA -0.089 4.252 4.340 0.000 0.000 0.238 932 R C 0.958 177.238 176.300 -0.033 0.000 1.136 932 R CA 1.559 57.560 56.100 -0.164 0.000 0.959 932 R CB -0.241 29.979 30.300 -0.134 0.000 0.856 932 R HN 0.212 nan 8.270 nan 0.000 0.437 933 N N 0.463 119.148 118.700 -0.027 0.000 2.421 933 N HA -0.024 4.716 4.740 0.000 0.000 0.201 933 N C -0.428 175.109 175.510 0.045 0.000 1.198 933 N CA 0.323 53.384 53.050 0.019 0.000 0.838 933 N CB 0.453 38.939 38.487 -0.002 0.000 1.011 933 N HN 0.260 nan 8.380 nan 0.000 0.463 934 E N -0.139 120.097 120.200 0.060 0.000 3.293 934 E HA 0.065 4.415 4.350 0.000 0.000 0.174 934 E C -1.239 175.505 176.600 0.241 0.000 0.958 934 E CA -0.270 56.201 56.400 0.119 0.000 1.352 934 E CB 0.449 30.093 29.700 -0.093 0.000 1.066 934 E HN 0.181 nan 8.360 nan 0.000 0.448 935 F N 1.967 121.920 119.950 0.005 0.000 2.480 935 F HA 0.545 5.072 4.527 0.000 0.000 0.329 935 F C -0.778 174.941 175.800 -0.135 0.000 1.091 935 F CA -0.971 56.977 58.000 -0.085 0.000 0.972 935 F CB 1.190 40.065 39.000 -0.209 0.000 1.150 935 F HN -0.196 nan 8.300 nan 0.000 0.467 936 V N 4.104 123.273 119.914 -1.243 0.000 2.623 936 V HA 0.473 4.593 4.120 0.000 0.000 0.304 936 V C -2.488 172.677 176.094 -1.548 0.000 1.054 936 V CA -1.701 59.829 62.300 -1.284 0.000 0.882 936 V CB 1.539 32.643 31.823 -1.199 0.000 1.002 936 V HN 0.693 nan 8.190 nan 0.000 0.424 937 P HA 0.100 nan 4.420 nan 0.000 0.263 937 P C -0.676 176.470 177.300 -0.256 0.000 1.386 937 P CA 0.720 63.543 63.100 -0.462 0.000 0.797 937 P CB -0.652 31.042 31.700 -0.010 0.000 1.381 938 Y N -3.005 117.173 120.300 -0.204 0.000 2.615 938 Y HA 0.534 5.084 4.550 0.001 0.000 0.341 938 Y C 0.458 176.287 175.900 -0.117 0.000 1.089 938 Y CA -2.443 55.584 58.100 -0.122 0.000 1.049 938 Y CB 0.323 38.719 38.460 -0.106 0.000 1.296 938 Y HN -0.384 nan 8.280 nan 0.000 0.470 1000 L N 1.838 123.001 121.223 -0.100 0.000 2.329 1000 L HA 0.876 5.216 4.340 0.000 0.000 0.279 1000 L C -0.209 176.454 176.870 -0.345 0.000 1.014 1000 L CA 0.053 54.690 54.840 -0.337 0.000 0.814 1000 L CB 1.643 43.681 42.059 -0.037 0.000 1.257 1000 L HN 0.717 nan 8.230 nan 0.000 0.424 1001 T N 1.192 115.497 114.554 -0.416 0.000 2.926 1001 T HA 0.323 4.673 4.350 0.000 0.000 0.289 1001 T C 0.750 175.481 174.700 0.052 0.000 1.054 1001 T CA -0.701 61.245 62.100 -0.257 0.000 1.015 1001 T CB 1.021 69.857 68.868 -0.053 0.000 1.167 1001 T HN 0.518 nan 8.240 nan 0.000 0.526 1002 L N 0.754 121.982 121.223 0.008 0.000 2.127 1002 L HA 0.008 4.348 4.340 0.000 0.000 0.211 1002 L C 2.532 179.531 176.870 0.216 0.000 1.089 1002 L CA 2.062 57.056 54.840 0.256 0.000 0.757 1002 L CB -1.151 41.030 42.059 0.203 0.000 0.899 1002 L HN 0.992 nan 8.230 nan 0.000 0.434 1003 E N -1.556 118.727 120.200 0.139 0.000 2.085 1003 E HA -0.292 4.058 4.350 0.000 0.000 0.194 1003 E C 2.082 178.686 176.600 0.006 0.000 0.994 1003 E CA 1.487 57.931 56.400 0.074 0.000 0.801 1003 E CB -0.102 29.615 29.700 0.028 0.000 0.743 1003 E HN 0.657 nan 8.360 nan 0.000 0.453 1004 H N 0.496 119.491 119.070 -0.126 0.000 2.319 1004 H HA -0.134 4.423 4.556 0.000 0.000 0.299 1004 H C 2.128 177.163 175.328 -0.489 0.000 1.092 1004 H CA 1.728 57.558 56.048 -0.365 0.000 1.302 1004 H CB -0.288 29.302 29.762 -0.287 0.000 1.373 1004 H HN 0.179 nan 8.280 nan 0.000 0.497 1005 L N -0.236 120.959 121.223 -0.046 0.000 2.012 1005 L HA -0.177 4.164 4.340 0.000 0.000 0.210 1005 L C 2.208 179.106 176.870 0.046 0.000 1.073 1005 L CA 1.386 56.157 54.840 -0.114 0.000 0.748 1005 L CB -0.545 41.277 42.059 -0.395 0.000 0.891 1005 L HN 0.273 nan 8.230 nan 0.000 0.431 1006 I N -0.894 119.812 120.570 0.227 0.000 2.493 1006 I HA -0.299 3.871 4.170 0.000 0.000 0.254 1006 I C 2.831 179.075 176.117 0.211 0.000 1.160 1006 I CA 0.703 62.193 61.300 0.316 0.000 1.445 1006 I CB -0.349 37.789 38.000 0.230 0.000 1.086 1006 I HN 0.441 nan 8.210 nan 0.000 0.433 1007 C N 0.623 119.957 119.300 0.056 0.000 2.462 1007 C HA -0.211 4.249 4.460 0.000 0.000 0.278 1007 C C 2.873 177.987 174.990 0.207 0.000 1.253 1007 C CA 0.759 59.814 59.018 0.061 0.000 1.713 1007 C CB -0.859 26.774 27.740 -0.178 0.000 2.049 1007 C HN 0.462 nan 8.230 nan 0.000 0.477 1008 Y N 1.852 122.240 120.300 0.147 0.000 2.207 1008 Y HA -0.123 4.427 4.550 0.001 0.000 0.287 1008 Y C 2.919 178.925 175.900 0.177 0.000 1.156 1008 Y CA 1.719 59.889 58.100 0.118 0.000 1.182 1008 Y CB -1.242 37.248 38.460 0.050 0.000 0.979 1008 Y HN 0.351 nan 8.280 nan 0.000 0.521 1009 S N -0.185 115.745 115.700 0.384 0.000 2.368 1009 S HA -0.176 4.295 4.470 0.000 0.000 0.224 1009 S C 1.851 176.770 174.600 0.531 0.000 1.029 1009 S CA 1.155 59.608 58.200 0.422 0.000 0.988 1009 S CB -0.768 62.700 63.200 0.446 0.000 0.838 1009 S HN 0.432 nan 8.310 nan 0.000 0.462 1010 F N 2.595 122.717 119.950 0.286 0.000 2.095 1010 F HA -0.155 4.373 4.527 0.001 0.000 0.298 1010 F C 2.353 178.274 175.800 0.202 0.000 1.104 1010 F CA 1.541 59.677 58.000 0.227 0.000 1.232 1010 F CB -0.837 38.255 39.000 0.153 0.000 0.987 1010 F HN 0.191 nan 8.300 nan 0.000 0.475 1011 Q N -0.408 119.468 119.800 0.127 0.000 2.061 1011 Q HA -0.180 4.161 4.340 0.000 0.000 0.204 1011 Q C 2.310 178.320 176.000 0.016 0.000 0.984 1011 Q CA 2.054 57.849 55.803 -0.014 0.000 0.846 1011 Q CB -0.587 28.220 28.738 0.115 0.000 0.902 1011 Q HN 0.341 nan 8.270 nan 0.000 0.421 1012 V N 0.947 120.953 119.914 0.154 0.000 2.407 1012 V HA -0.277 3.844 4.120 0.000 0.000 0.248 1012 V C 2.228 178.373 176.094 0.085 0.000 1.055 1012 V CA 1.756 64.159 62.300 0.171 0.000 1.049 1012 V CB -0.938 31.088 31.823 0.338 0.000 0.662 1012 V HN 0.402 nan 8.190 nan 0.000 0.455 1013 A N -0.444 122.449 122.820 0.121 0.000 1.898 1013 A HA -0.212 4.108 4.320 0.000 0.000 0.216 1013 A C 2.314 179.789 177.584 -0.181 0.000 1.181 1013 A CA 1.790 53.752 52.037 -0.126 0.000 0.620 1013 A CB -0.412 18.588 19.000 0.001 0.000 0.819 1013 A HN 0.505 nan 8.150 nan 0.000 0.442 1014 K N -0.835 119.439 120.400 -0.208 0.000 2.063 1014 K HA -0.134 4.186 4.320 0.000 0.000 0.208 1014 K C 2.118 178.562 176.600 -0.261 0.000 1.048 1014 K CA 1.228 57.380 56.287 -0.224 0.000 0.928 1014 K CB -0.445 31.879 32.500 -0.294 0.000 0.713 1014 K HN 0.484 nan 8.250 nan 0.000 0.442 1015 G N 0.887 109.522 108.800 -0.274 0.000 2.402 1015 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 1015 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 1015 G C 1.432 176.145 174.900 -0.312 0.000 1.162 1015 G CA 0.456 45.327 45.100 -0.382 0.000 0.777 1015 G HN 0.063 nan 8.290 nan 0.000 0.539 1016 M N 0.637 119.997 119.600 -0.401 0.000 2.175 1016 M HA 0.016 4.496 4.480 0.000 0.000 0.264 1016 M C 2.236 178.159 176.300 -0.629 0.000 1.063 1016 M CA 1.053 55.921 55.300 -0.720 0.000 1.119 1016 M CB -1.006 30.689 32.600 -1.509 0.000 1.377 1016 M HN 0.504 nan 8.290 nan 0.000 0.415 1017 E N -0.318 119.658 120.200 -0.374 0.000 2.077 1017 E HA -0.241 4.110 4.350 0.000 0.000 0.193 1017 E C 2.014 178.562 176.600 -0.087 0.000 0.989 1017 E CA 1.208 57.544 56.400 -0.107 0.000 0.800 1017 E CB -0.230 29.464 29.700 -0.011 0.000 0.746 1017 E HN 0.347 nan 8.360 nan 0.000 0.452 1018 F N 1.555 121.334 119.950 -0.284 0.000 2.069 1018 F HA -0.183 4.345 4.527 0.000 0.000 0.298 1018 F C 1.969 177.655 175.800 -0.191 0.000 1.113 1018 F CA 1.560 59.404 58.000 -0.260 0.000 1.214 1018 F CB -0.416 38.254 39.000 -0.550 0.000 0.978 1018 F HN 0.006 nan 8.300 nan 0.000 0.474 1019 L N -0.045 120.999 121.223 -0.299 0.000 2.079 1019 L HA -0.233 4.108 4.340 0.000 0.000 0.210 1019 L C 2.766 179.491 176.870 -0.242 0.000 1.081 1019 L CA 1.162 55.818 54.840 -0.307 0.000 0.752 1019 L CB -1.288 40.680 42.059 -0.151 0.000 0.896 1019 L HN 0.319 nan 8.230 nan 0.000 0.433 1020 A N 0.285 123.001 122.820 -0.174 0.000 1.873 1020 A HA -0.223 4.097 4.320 0.000 0.000 0.215 1020 A C 2.556 180.091 177.584 -0.081 0.000 1.186 1020 A CA 1.935 53.943 52.037 -0.048 0.000 0.616 1020 A CB -0.733 18.316 19.000 0.081 0.000 0.823 1020 A HN 0.520 nan 8.150 nan 0.000 0.442 1021 S N -0.085 115.533 115.700 -0.138 0.000 2.359 1021 S HA -0.198 4.273 4.470 0.000 0.000 0.224 1021 S C 1.773 176.270 174.600 -0.171 0.000 1.035 1021 S CA 1.291 59.412 58.200 -0.132 0.000 1.018 1021 S CB -0.508 62.610 63.200 -0.138 0.000 0.876 1021 S HN 0.491 nan 8.310 nan 0.000 0.448 1022 R N 1.501 121.818 120.500 -0.305 0.000 2.346 1022 R HA 0.178 4.519 4.340 0.000 0.000 0.199 1022 R C 0.135 176.374 176.300 -0.101 0.000 1.015 1022 R CA 0.358 56.303 56.100 -0.259 0.000 1.058 1022 R CB -0.712 29.327 30.300 -0.435 0.000 0.921 1022 R HN 0.616 nan 8.270 nan 0.000 0.475 1023 K N -0.580 119.773 120.400 -0.078 0.000 3.117 1023 K HA -0.182 4.139 4.320 0.000 0.000 0.269 1023 K C -0.330 176.265 176.600 -0.008 0.000 1.098 1023 K CA 0.627 56.904 56.287 -0.017 0.000 0.785 1023 K CB -2.130 30.376 32.500 0.010 0.000 1.242 1023 K HN 0.240 nan 8.250 nan 0.000 0.491 1024 C N 0.841 120.118 119.300 -0.038 0.000 2.376 1024 C HA 0.681 5.141 4.460 0.000 0.000 0.335 1024 C C 0.136 175.131 174.990 0.009 0.000 1.229 1024 C CA -0.743 58.260 59.018 -0.026 0.000 1.867 1024 C CB 0.225 27.927 27.740 -0.063 0.000 2.319 1024 C HN 0.379 nan 8.230 nan 0.000 0.515 1025 I N 6.484 127.071 120.570 0.028 0.000 2.410 1025 I HA 0.240 4.410 4.170 0.000 0.000 0.286 1025 I C 1.178 177.339 176.117 0.073 0.000 1.009 1025 I CA -0.479 60.876 61.300 0.091 0.000 1.111 1025 I CB 1.207 39.276 38.000 0.116 0.000 1.262 1025 I HN 0.817 nan 8.210 nan 0.000 0.443 1026 H N 7.024 126.120 119.070 0.043 0.000 2.293 1026 H HA -0.036 4.520 4.556 0.001 0.000 0.300 1026 H C 1.043 176.376 175.328 0.009 0.000 1.082 1026 H CA 2.142 58.205 56.048 0.026 0.000 1.308 1026 H CB 0.449 30.242 29.762 0.052 0.000 1.375 1026 H HN 0.615 nan 8.280 nan 0.000 0.495 1027 R N -0.858 119.812 120.500 0.284 0.000 3.728 1027 R HA -0.178 4.162 4.340 0.000 0.000 0.478 1027 R C -0.550 175.906 176.300 0.259 0.000 0.932 1027 R CA 1.149 57.350 56.100 0.169 0.000 1.317 1027 R CB -1.534 28.578 30.300 -0.313 0.000 1.987 1027 R HN 0.380 nan 8.270 nan 0.000 0.509 1028 D N 0.157 120.787 120.400 0.382 0.000 3.407 1028 D HA 0.145 4.785 4.640 0.000 0.000 0.291 1028 D C -1.408 174.892 176.300 0.000 0.000 1.309 1028 D CA -0.391 53.742 54.000 0.222 0.000 0.747 1028 D CB 0.390 41.295 40.800 0.174 0.000 1.343 1028 D HN 0.041 nan 8.370 nan 0.000 0.631 1029 L N 1.774 122.961 121.223 -0.059 0.000 2.315 1029 L HA 0.764 5.104 4.340 0.000 0.000 0.283 1029 L C -0.510 176.341 176.870 -0.032 0.000 1.089 1029 L CA 0.239 54.953 54.840 -0.212 0.000 0.833 1029 L CB 0.414 42.493 42.059 0.032 0.000 1.170 1029 L HN 0.306 nan 8.230 nan 0.000 0.442 1030 A N 3.842 126.580 122.820 -0.136 0.000 2.608 1030 A HA 0.693 5.013 4.320 0.000 0.000 0.292 1030 A C 0.586 178.149 177.584 -0.035 0.000 1.066 1030 A CA -0.142 51.811 52.037 -0.139 0.000 0.676 1030 A CB 0.523 19.038 19.000 -0.807 0.000 1.277 1030 A HN 0.924 nan 8.150 nan 0.000 0.413 1031 A N 0.656 123.528 122.820 0.087 0.000 1.986 1031 A HA -0.186 4.134 4.320 0.000 0.000 0.220 1031 A C 1.900 179.490 177.584 0.009 0.000 1.171 1031 A CA 2.079 54.156 52.037 0.066 0.000 0.640 1031 A CB -0.626 18.448 19.000 0.124 0.000 0.811 1031 A HN 0.997 nan 8.150 nan 0.000 0.451 1032 R N -1.130 119.340 120.500 -0.049 0.000 2.280 1032 R HA 0.046 4.386 4.340 0.000 0.000 0.207 1032 R C 0.461 176.769 176.300 0.014 0.000 1.043 1032 R CA 1.252 57.308 56.100 -0.073 0.000 1.006 1032 R CB -0.366 29.830 30.300 -0.173 0.000 0.885 1032 R HN 0.335 nan 8.270 nan 0.000 0.467 1033 N N 0.608 119.325 118.700 0.028 0.000 2.214 1033 N HA 0.161 4.901 4.740 0.000 0.000 0.214 1033 N C -0.722 174.841 175.510 0.089 0.000 1.132 1033 N CA 0.047 53.176 53.050 0.133 0.000 0.856 1033 N CB 0.736 39.278 38.487 0.091 0.000 1.020 1033 N HN 0.108 nan 8.380 nan 0.000 0.509 1034 I N 2.236 122.836 120.570 0.050 0.000 2.354 1034 I HA 0.345 4.516 4.170 0.000 0.000 0.286 1034 I C 0.153 176.270 176.117 0.000 0.000 1.007 1034 I CA -0.450 60.859 61.300 0.015 0.000 1.167 1034 I CB 1.116 39.111 38.000 -0.009 0.000 1.320 1034 I HN -0.234 nan 8.210 nan 0.000 0.458 1035 L N 5.848 127.065 121.223 -0.009 0.000 2.352 1035 L HA 0.554 4.894 4.340 0.000 0.000 0.269 1035 L C -0.480 176.333 176.870 -0.096 0.000 1.034 1035 L CA -1.040 53.778 54.840 -0.036 0.000 0.806 1035 L CB 1.991 44.028 42.059 -0.037 0.000 1.244 1035 L HN 0.313 nan 8.230 nan 0.000 0.447 1036 L N 1.258 122.413 121.223 -0.113 0.000 2.322 1036 L HA 0.551 4.891 4.340 0.000 0.000 0.281 1036 L C -0.048 176.821 176.870 -0.001 0.000 1.014 1036 L CA 0.285 55.051 54.840 -0.124 0.000 0.815 1036 L CB 1.669 43.556 42.059 -0.285 0.000 1.247 1036 L HN 0.791 nan 8.230 nan 0.000 0.421 1037 S N 2.310 118.029 115.700 0.033 0.000 2.806 1037 S HA 0.642 5.113 4.470 0.000 0.000 0.315 1037 S C -0.240 174.487 174.600 0.212 0.000 1.127 1037 S CA -1.011 57.230 58.200 0.069 0.000 0.918 1037 S CB 1.019 64.201 63.200 -0.030 0.000 1.240 1037 S HN 0.556 nan 8.310 nan 0.000 0.552 1038 E N 0.837 121.153 120.200 0.193 0.000 2.470 1038 E HA 0.064 4.414 4.350 0.000 0.000 0.258 1038 E C -0.082 176.589 176.600 0.118 0.000 1.295 1038 E CA 0.225 56.754 56.400 0.216 0.000 1.032 1038 E CB 0.009 29.796 29.700 0.144 0.000 0.980 1038 E HN 0.725 nan 8.360 nan 0.000 0.500 1039 K N 0.078 120.536 120.400 0.097 0.000 2.905 1039 K HA -0.289 4.031 4.320 0.000 0.000 0.256 1039 K C -0.329 176.307 176.600 0.060 0.000 1.008 1039 K CA 1.102 57.426 56.287 0.062 0.000 0.752 1039 K CB -1.938 30.590 32.500 0.047 0.000 1.216 1039 K HN 0.569 nan 8.250 nan 0.000 0.479 1040 N N -0.436 118.306 118.700 0.070 0.000 2.684 1040 N HA -0.210 4.530 4.740 0.000 0.000 0.284 1040 N C -0.557 175.044 175.510 0.151 0.000 1.067 1040 N CA 1.146 54.250 53.050 0.089 0.000 0.791 1040 N CB -0.354 38.200 38.487 0.111 0.000 0.934 1040 N HN 0.263 nan 8.380 nan 0.000 0.566 1041 V N 1.177 121.151 119.914 0.100 0.000 2.667 1041 V HA 0.679 4.800 4.120 0.000 0.000 0.308 1041 V C 0.102 176.227 176.094 0.051 0.000 1.048 1041 V CA -0.661 61.695 62.300 0.093 0.000 0.928 1041 V CB 2.152 34.004 31.823 0.049 0.000 1.004 1041 V HN 0.157 nan 8.190 nan 0.000 0.444 1042 V N 3.677 123.623 119.914 0.052 0.000 2.769 1042 V HA 0.750 4.871 4.120 0.000 0.000 0.312 1042 V C -0.579 175.511 176.094 -0.007 0.000 1.058 1042 V CA -0.897 61.391 62.300 -0.020 0.000 0.952 1042 V CB 1.624 33.411 31.823 -0.059 0.000 1.019 1042 V HN 0.926 nan 8.190 nan 0.000 0.445 1043 K N 3.230 123.614 120.400 -0.027 0.000 2.427 1043 K HA 0.652 4.972 4.320 0.000 0.000 0.252 1043 K C -1.115 175.481 176.600 -0.008 0.000 0.931 1043 K CA -0.646 55.630 56.287 -0.019 0.000 0.793 1043 K CB 2.629 35.108 32.500 -0.035 0.000 1.211 1043 K HN 0.691 nan 8.250 nan 0.000 0.426 1044 I N 3.096 123.671 120.570 0.007 0.000 2.529 1044 I HA 0.122 4.292 4.170 0.000 0.000 0.284 1044 I C 0.529 176.682 176.117 0.060 0.000 1.082 1044 I CA -0.192 61.135 61.300 0.044 0.000 1.406 1044 I CB 0.317 38.351 38.000 0.056 0.000 1.405 1044 I HN 0.758 nan 8.210 nan 0.000 0.548 1045 C N 3.360 122.725 119.300 0.108 0.000 3.336 1045 C HA 0.752 5.213 4.460 0.000 0.000 0.352 1045 C C -1.186 173.904 174.990 0.166 0.000 1.567 1045 C CA -0.625 58.425 59.018 0.052 0.000 1.328 1045 C CB 1.963 29.661 27.740 -0.069 0.000 1.922 1045 C HN 0.773 nan 8.230 nan 0.000 0.439 1046 D N -0.741 119.662 120.400 0.006 0.000 2.470 1046 D HA 0.419 5.059 4.640 0.000 0.000 0.233 1046 D C -0.226 176.062 176.300 -0.019 0.000 1.372 1046 D CA -0.521 53.510 54.000 0.052 0.000 0.994 1046 D CB 0.771 41.497 40.800 -0.123 0.000 1.377 1046 D HN 0.441 nan 8.370 nan 0.000 0.586 1047 F N 2.263 122.217 119.950 0.007 0.000 2.234 1047 F HA 0.311 4.838 4.527 0.000 0.000 0.299 1047 F C 1.875 177.664 175.800 -0.019 0.000 1.087 1047 F CA 1.661 59.658 58.000 -0.005 0.000 1.340 1047 F CB 0.119 39.117 39.000 -0.004 0.000 1.031 1047 F HN 0.573 nan 8.300 nan 0.000 0.500 1068 P HA -0.220 nan 4.420 nan 0.000 0.219 1068 P C 1.373 178.923 177.300 0.417 0.000 1.147 1068 P CA 1.329 64.630 63.100 0.335 0.000 0.821 1068 P CB 0.498 32.297 31.700 0.163 0.000 0.771 1069 L N -0.363 121.027 121.223 0.280 0.000 2.079 1069 L HA -0.154 4.186 4.340 0.000 0.000 0.210 1069 L C 2.534 179.544 176.870 0.233 0.000 1.081 1069 L CA 1.733 56.688 54.840 0.191 0.000 0.752 1069 L CB -0.842 41.273 42.059 0.093 0.000 0.896 1069 L HN -0.016 nan 8.230 nan 0.000 0.433 1070 K N -1.183 119.351 120.400 0.224 0.000 2.442 1070 K HA -0.139 4.182 4.320 0.000 0.000 0.198 1070 K C 1.585 178.245 176.600 0.099 0.000 1.042 1070 K CA 0.849 57.179 56.287 0.071 0.000 0.958 1070 K CB -0.018 32.345 32.500 -0.229 0.000 0.766 1070 K HN 0.439 nan 8.250 nan 0.000 0.474 1071 W N 0.459 121.930 121.300 0.284 0.000 3.058 1071 W HA 0.249 4.910 4.660 0.001 0.000 0.306 1071 W C 0.217 176.952 176.519 0.360 0.000 1.188 1071 W CA -0.349 57.211 57.345 0.358 0.000 1.651 1071 W CB 0.307 29.934 29.460 0.279 0.000 1.051 1071 W HN -0.014 nan 8.180 nan 0.000 0.592 1072 M N 0.886 120.709 119.600 0.373 0.000 2.185 1072 M HA 0.376 4.856 4.480 0.000 0.000 0.357 1072 M C 0.630 176.736 176.300 -0.324 0.000 1.260 1072 M CA -0.197 55.167 55.300 0.108 0.000 1.124 1072 M CB 1.086 33.715 32.600 0.049 0.000 1.600 1072 M HN -0.284 nan 8.290 nan 0.000 0.467 1073 A N 4.748 127.236 122.820 -0.553 0.000 2.386 1073 A HA 0.274 4.594 4.320 0.000 0.000 0.246 1073 A C -1.793 175.333 177.584 -0.762 0.000 1.089 1073 A CA -1.110 50.186 52.037 -1.235 0.000 0.790 1073 A CB -0.415 18.258 19.000 -0.545 0.000 1.042 1073 A HN 0.614 nan 8.150 nan 0.000 0.497 1074 P HA -0.221 nan 4.420 nan 0.000 0.214 1074 P C 1.413 178.744 177.300 0.051 0.000 1.163 1074 P CA 1.764 64.716 63.100 -0.247 0.000 0.889 1074 P CB -0.016 31.573 31.700 -0.186 0.000 0.790 1075 E N -0.714 119.450 120.200 -0.059 0.000 2.171 1075 E HA -0.179 4.171 4.350 0.000 0.000 0.197 1075 E C 1.360 177.934 176.600 -0.043 0.000 0.997 1075 E CA 1.830 58.224 56.400 -0.011 0.000 0.810 1075 E CB -1.776 27.891 29.700 -0.054 0.000 0.738 1075 E HN 0.207 nan 8.360 nan 0.000 0.467 1076 T N 1.479 115.936 114.554 -0.160 0.000 2.904 1076 T HA 0.059 4.409 4.350 0.000 0.000 0.267 1076 T C 2.069 176.623 174.700 -0.243 0.000 1.059 1076 T CA 0.985 62.915 62.100 -0.284 0.000 1.137 1076 T CB -0.075 68.542 68.868 -0.418 0.000 0.879 1076 T HN 0.166 nan 8.240 nan 0.000 0.467 1077 I N 0.028 120.472 120.570 -0.210 0.000 2.235 1077 I HA -0.037 4.134 4.170 0.000 0.000 0.241 1077 I C 1.950 177.915 176.117 -0.255 0.000 1.085 1077 I CA 1.330 62.466 61.300 -0.273 0.000 1.378 1077 I CB -0.395 37.346 38.000 -0.431 0.000 1.076 1077 I HN 0.155 nan 8.210 nan 0.000 0.415 1078 F N 1.252 121.116 119.950 -0.144 0.000 2.102 1078 F HA -0.235 4.292 4.527 0.001 0.000 0.298 1078 F C 2.133 177.878 175.800 -0.092 0.000 1.105 1078 F CA 1.421 59.355 58.000 -0.109 0.000 1.239 1078 F CB -0.464 38.469 39.000 -0.111 0.000 0.991 1078 F HN 0.103 nan 8.300 nan 0.000 0.474 1079 D N -0.907 119.545 120.400 0.088 0.000 2.366 1079 D HA 0.068 4.709 4.640 0.000 0.000 0.205 1079 D C 0.970 177.251 176.300 -0.031 0.000 1.022 1079 D CA 0.246 54.256 54.000 0.016 0.000 0.868 1079 D CB 0.068 40.871 40.800 0.005 0.000 0.953 1079 D HN 0.131 nan 8.370 nan 0.000 0.514 1080 R N -0.494 119.949 120.500 -0.095 0.000 4.000 1080 R HA -0.151 4.189 4.340 0.000 0.000 0.362 1080 R C 0.105 176.351 176.300 -0.090 0.000 1.183 1080 R CA 0.623 56.658 56.100 -0.108 0.000 1.011 1080 R CB -2.425 27.874 30.300 -0.001 0.000 1.501 1080 R HN 0.217 nan 8.270 nan 0.000 0.553 1081 V N -1.713 118.136 119.914 -0.108 0.000 2.481 1081 V HA 0.570 4.690 4.120 0.000 0.000 0.286 1081 V C -0.024 176.018 176.094 -0.088 0.000 1.042 1081 V CA -0.806 61.491 62.300 -0.005 0.000 0.928 1081 V CB 1.045 32.880 31.823 0.020 0.000 0.986 1081 V HN 0.047 nan 8.190 nan 0.000 0.462 1082 Y N 3.035 123.365 120.300 0.050 0.000 2.360 1082 Y HA 0.753 5.304 4.550 0.001 0.000 0.337 1082 Y C 0.906 176.851 175.900 0.074 0.000 1.039 1082 Y CA -0.104 58.038 58.100 0.070 0.000 1.109 1082 Y CB 2.089 40.597 38.460 0.080 0.000 1.201 1082 Y HN 1.018 nan 8.280 nan 0.000 0.458 1083 T N -0.905 113.784 114.554 0.224 0.000 2.838 1083 T HA 0.388 4.738 4.350 0.000 0.000 0.292 1083 T C 0.839 175.661 174.700 0.203 0.000 1.113 1083 T CA -0.795 61.407 62.100 0.171 0.000 1.008 1083 T CB 0.723 69.658 68.868 0.112 0.000 1.259 1083 T HN 0.656 nan 8.240 nan 0.000 0.520 1084 I N -1.188 119.489 120.570 0.179 0.000 2.493 1084 I HA -0.053 4.117 4.170 0.000 0.000 0.254 1084 I C 2.147 178.387 176.117 0.205 0.000 1.160 1084 I CA 1.069 62.511 61.300 0.236 0.000 1.445 1084 I CB -0.583 37.542 38.000 0.208 0.000 1.086 1084 I HN 0.488 nan 8.210 nan 0.000 0.433 1085 Q N 1.869 121.749 119.800 0.133 0.000 2.167 1085 Q HA -0.114 4.227 4.340 0.000 0.000 0.202 1085 Q C 2.510 178.624 176.000 0.190 0.000 0.970 1085 Q CA 2.225 58.089 55.803 0.102 0.000 0.855 1085 Q CB -0.281 28.504 28.738 0.078 0.000 0.911 1085 Q HN 0.801 nan 8.270 nan 0.000 0.438 1086 S N -0.168 115.659 115.700 0.211 0.000 2.461 1086 S HA -0.078 4.392 4.470 0.000 0.000 0.228 1086 S C 1.133 175.964 174.600 0.384 0.000 1.005 1086 S CA 0.943 59.295 58.200 0.253 0.000 0.942 1086 S CB -0.044 63.242 63.200 0.143 0.000 0.776 1086 S HN 0.190 nan 8.310 nan 0.000 0.514 1087 D N 1.628 122.263 120.400 0.392 0.000 2.183 1087 D HA 0.038 4.678 4.640 0.000 0.000 0.203 1087 D C 1.989 178.630 176.300 0.569 0.000 0.969 1087 D CA 0.533 54.836 54.000 0.505 0.000 0.842 1087 D CB -0.320 40.809 40.800 0.550 0.000 0.957 1087 D HN 0.286 nan 8.370 nan 0.000 0.484 1088 V N 0.766 120.856 119.914 0.293 0.000 2.358 1088 V HA -0.183 3.937 4.120 0.000 0.000 0.246 1088 V C 2.144 178.439 176.094 0.334 0.000 1.047 1088 V CA 1.176 63.491 62.300 0.025 0.000 1.035 1088 V CB -0.420 31.244 31.823 -0.265 0.000 0.658 1088 V HN 0.409 nan 8.190 nan 0.000 0.452 1089 W N 1.227 122.681 121.300 0.256 0.000 2.355 1089 W HA -0.192 4.468 4.660 0.000 0.000 0.309 1089 W C 2.466 179.286 176.519 0.503 0.000 1.206 1089 W CA 2.027 59.610 57.345 0.396 0.000 1.284 1089 W CB -0.642 29.026 29.460 0.347 0.000 1.145 1089 W HN 0.332 nan 8.180 nan 0.000 0.502 1090 S N 0.746 116.938 115.700 0.821 0.000 2.400 1090 S HA -0.248 4.222 4.470 0.000 0.000 0.232 1090 S C 1.538 176.513 174.600 0.624 0.000 1.025 1090 S CA 1.637 60.286 58.200 0.748 0.000 0.993 1090 S CB -1.005 62.572 63.200 0.627 0.000 0.808 1090 S HN 0.330 nan 8.310 nan 0.000 0.478 1091 F N 2.406 122.605 119.950 0.414 0.000 2.407 1091 F HA 0.109 4.636 4.527 0.000 0.000 0.299 1091 F C 2.104 178.019 175.800 0.192 0.000 1.097 1091 F CA 0.768 58.966 58.000 0.331 0.000 1.422 1091 F CB -0.672 38.565 39.000 0.394 0.000 1.067 1091 F HN 0.198 nan 8.300 nan 0.000 0.539 1092 G N -0.138 108.736 108.800 0.123 0.000 2.404 1092 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 1092 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 1092 G C 1.722 176.643 174.900 0.035 0.000 1.174 1092 G CA 1.042 45.914 45.100 -0.380 0.000 0.780 1092 G HN 0.278 nan 8.290 nan 0.000 0.537 1093 V N 0.966 121.200 119.914 0.532 0.000 2.343 1093 V HA -0.148 3.972 4.120 0.000 0.000 0.247 1093 V C 2.691 179.025 176.094 0.399 0.000 1.051 1093 V CA 1.634 64.232 62.300 0.497 0.000 1.036 1093 V CB -0.533 31.427 31.823 0.227 0.000 0.654 1093 V HN 0.353 nan 8.190 nan 0.000 0.451 1094 L N -0.211 121.212 121.223 0.333 0.000 2.042 1094 L HA -0.169 4.171 4.340 0.000 0.000 0.210 1094 L C 2.208 179.136 176.870 0.097 0.000 1.076 1094 L CA 1.884 56.865 54.840 0.235 0.000 0.749 1094 L CB -0.589 41.534 42.059 0.107 0.000 0.893 1094 L HN 0.207 nan 8.230 nan 0.000 0.432 1095 L N -2.042 119.142 121.223 -0.065 0.000 2.042 1095 L HA -0.259 4.082 4.340 0.000 0.000 0.210 1095 L C 2.411 179.439 176.870 0.263 0.000 1.076 1095 L CA 1.850 56.706 54.840 0.027 0.000 0.749 1095 L CB -0.746 41.246 42.059 -0.112 0.000 0.893 1095 L HN 0.521 nan 8.230 nan 0.000 0.432 1096 W N 1.321 122.690 121.300 0.116 0.000 2.355 1096 W HA -0.211 4.449 4.660 0.000 0.000 0.309 1096 W C 2.476 179.079 176.519 0.140 0.000 1.206 1096 W CA 1.794 59.248 57.345 0.180 0.000 1.284 1096 W CB -0.047 29.558 29.460 0.242 0.000 1.145 1096 W HN 0.083 nan 8.180 nan 0.000 0.502 1097 E N 0.047 120.487 120.200 0.400 0.000 2.070 1097 E HA -0.288 4.062 4.350 0.000 0.000 0.197 1097 E C 2.120 178.699 176.600 -0.036 0.000 1.004 1097 E CA 2.048 58.582 56.400 0.223 0.000 0.805 1097 E CB -0.581 29.317 29.700 0.330 0.000 0.744 1097 E HN 0.380 nan 8.360 nan 0.000 0.451 1098 I N 0.044 120.584 120.570 -0.049 0.000 2.179 1098 I HA -0.245 3.926 4.170 0.000 0.000 0.242 1098 I C 1.603 177.436 176.117 -0.474 0.000 1.088 1098 I CA 1.162 62.314 61.300 -0.248 0.000 1.357 1098 I CB -0.150 37.678 38.000 -0.286 0.000 1.051 1098 I HN 0.040 nan 8.210 nan 0.000 0.409 1099 F N 0.460 120.324 119.950 -0.142 0.000 2.773 1099 F HA -0.001 4.527 4.527 0.001 0.000 0.304 1099 F C 2.107 177.763 175.800 -0.241 0.000 1.129 1099 F CA 0.293 58.196 58.000 -0.162 0.000 1.378 1099 F CB -0.283 38.658 39.000 -0.099 0.000 1.095 1099 F HN 0.069 nan 8.300 nan 0.000 0.565 1100 S N -1.238 114.270 115.700 -0.320 0.000 2.603 1100 S HA 0.214 4.684 4.470 0.000 0.000 0.232 1100 S C 0.611 175.058 174.600 -0.255 0.000 1.016 1100 S CA -0.206 57.763 58.200 -0.386 0.000 0.976 1100 S CB -0.366 62.236 63.200 -0.997 0.000 0.921 1100 S HN 0.238 nan 8.310 nan 0.000 0.516 1101 L N 1.298 122.302 121.223 -0.365 0.000 3.601 1101 L HA -0.204 4.136 4.340 0.000 0.000 0.469 1101 L C 1.117 177.846 176.870 -0.234 0.000 1.294 1101 L CA 0.310 54.897 54.840 -0.422 0.000 0.829 1101 L CB -1.937 39.688 42.059 -0.723 0.000 1.628 1101 L HN 0.761 nan 8.230 nan 0.000 0.868 1102 G N -1.391 107.323 108.800 -0.143 0.000 2.136 1102 G HA2 -0.088 3.873 3.960 0.000 0.000 0.242 1102 G HA3 -0.088 3.873 3.960 0.000 0.000 0.242 1102 G C 0.457 175.373 174.900 0.028 0.000 0.989 1102 G CA 0.248 45.327 45.100 -0.034 0.000 0.682 1102 G HN 1.367 nan 8.290 nan 0.000 0.522 1103 A N -0.235 122.587 122.820 0.002 0.000 2.366 1103 A HA 0.752 5.072 4.320 0.000 0.000 0.249 1103 A C 0.936 178.726 177.584 0.342 0.000 1.084 1103 A CA 0.916 53.021 52.037 0.113 0.000 0.794 1103 A CB 0.755 19.769 19.000 0.024 0.000 1.034 1103 A HN 1.476 nan 8.150 nan 0.000 0.491 1104 S N 2.047 117.933 115.700 0.310 0.000 2.465 1104 S HA 0.458 4.929 4.470 0.000 0.000 0.279 1104 S C -2.189 172.502 174.600 0.151 0.000 1.201 1104 S CA -1.499 56.854 58.200 0.256 0.000 1.053 1104 S CB 0.172 63.464 63.200 0.153 0.000 0.953 1104 S HN 0.563 nan 8.310 nan 0.000 0.488 1105 P HA 0.030 nan 4.420 nan 0.000 0.268 1105 P C -0.787 176.155 177.300 -0.597 0.000 1.208 1105 P CA 0.143 62.711 63.100 -0.888 0.000 0.777 1105 P CB -0.088 31.006 31.700 -1.011 0.000 0.875 1106 Y N -1.457 118.455 120.300 -0.647 0.000 3.037 1106 Y HA -0.171 4.379 4.550 0.000 0.000 0.204 1106 Y C -1.328 174.415 175.900 -0.262 0.000 1.275 1106 Y CA -0.119 57.737 58.100 -0.407 0.000 1.066 1106 Y CB -2.741 35.445 38.460 -0.457 0.000 1.305 1106 Y HN 0.418 nan 8.280 nan 0.000 0.499 1107 P HA 0.125 nan 4.420 nan 0.000 0.264 1107 P C 1.193 178.490 177.300 -0.006 0.000 1.183 1107 P CA 1.474 64.569 63.100 -0.008 0.000 0.763 1107 P CB 1.173 32.904 31.700 0.051 0.000 0.807 1108 G N 1.385 110.179 108.800 -0.010 0.000 2.180 1108 G HA2 -0.216 3.745 3.960 0.000 0.000 0.263 1108 G HA3 -0.216 3.745 3.960 0.000 0.000 0.263 1108 G C 0.019 174.902 174.900 -0.030 0.000 0.989 1108 G CA 0.142 45.234 45.100 -0.013 0.000 0.692 1108 G HN 0.559 nan 8.290 nan 0.000 0.526 1109 V N 0.217 120.094 119.914 -0.062 0.000 2.483 1109 V HA 0.437 4.558 4.120 0.000 0.000 0.295 1109 V C 0.574 176.570 176.094 -0.164 0.000 1.035 1109 V CA -0.863 61.379 62.300 -0.098 0.000 0.896 1109 V CB 1.818 33.569 31.823 -0.121 0.000 0.986 1109 V HN 0.289 nan 8.190 nan 0.000 0.447 1110 K N 4.414 124.739 120.400 -0.125 0.000 2.258 1110 K HA 0.429 4.749 4.320 0.000 0.000 0.284 1110 K C -0.575 175.905 176.600 -0.199 0.000 1.051 1110 K CA -0.544 55.666 56.287 -0.128 0.000 0.923 1110 K CB 0.921 33.385 32.500 -0.060 0.000 1.046 1110 K HN 0.417 nan 8.250 nan 0.000 0.474 1111 I N 5.517 125.931 120.570 -0.260 0.000 2.278 1111 I HA 0.008 4.178 4.170 0.000 0.000 0.300 1111 I C 0.082 176.168 176.117 -0.053 0.000 1.174 1111 I CA 0.029 61.148 61.300 -0.302 0.000 1.347 1111 I CB -1.496 36.313 38.000 -0.318 0.000 1.473 1111 I HN 0.696 nan 8.210 nan 0.000 0.595 1112 D N 3.030 123.457 120.400 0.045 0.000 2.758 1112 D HA 0.234 4.875 4.640 0.000 0.000 0.279 1112 D C 0.627 176.944 176.300 0.028 0.000 1.111 1112 D CA -0.661 53.354 54.000 0.024 0.000 1.109 1112 D CB 0.650 41.452 40.800 0.003 0.000 1.428 1112 D HN 0.171 nan 8.370 nan 0.000 0.586 1113 E N -0.423 119.766 120.200 -0.019 0.000 2.160 1113 E HA -0.236 4.114 4.350 0.000 0.000 0.195 1113 E C 1.436 178.013 176.600 -0.037 0.000 0.991 1113 E CA 1.243 57.613 56.400 -0.049 0.000 0.810 1113 E CB 0.101 29.779 29.700 -0.038 0.000 0.742 1113 E HN 0.623 nan 8.360 nan 0.000 0.466 1114 E N 0.384 120.582 120.200 -0.004 0.000 2.072 1114 E HA -0.195 4.155 4.350 0.000 0.000 0.191 1114 E C 1.895 178.494 176.600 -0.002 0.000 0.985 1114 E CA 0.710 57.110 56.400 0.000 0.000 0.801 1114 E CB -0.106 29.604 29.700 0.016 0.000 0.750 1114 E HN 0.221 nan 8.360 nan 0.000 0.452 1115 F N 1.452 121.330 119.950 -0.120 0.000 2.075 1115 F HA -0.223 4.305 4.527 0.001 0.000 0.297 1115 F C 2.232 177.922 175.800 -0.183 0.000 1.113 1115 F CA 1.574 59.469 58.000 -0.175 0.000 1.218 1115 F CB -0.806 38.055 39.000 -0.230 0.000 0.984 1115 F HN 0.138 nan 8.300 nan 0.000 0.472 1116 C N 1.208 120.240 119.300 -0.447 0.000 2.411 1116 C HA -0.144 4.316 4.460 0.000 0.000 0.279 1116 C C 2.857 177.673 174.990 -0.290 0.000 1.288 1116 C CA 1.272 59.967 59.018 -0.538 0.000 1.764 1116 C CB -1.650 25.830 27.740 -0.434 0.000 1.974 1116 C HN 0.558 nan 8.230 nan 0.000 0.498 1117 R N 1.033 121.432 120.500 -0.168 0.000 2.061 1117 R HA -0.072 4.268 4.340 0.000 0.000 0.230 1117 R C 2.427 178.670 176.300 -0.094 0.000 1.140 1117 R CA 1.246 57.312 56.100 -0.056 0.000 0.940 1117 R CB -0.290 29.991 30.300 -0.033 0.000 0.839 1117 R HN 0.461 nan 8.270 nan 0.000 0.429 1118 R N 0.456 120.875 120.500 -0.135 0.000 2.200 1118 R HA -0.105 4.235 4.340 0.000 0.000 0.234 1118 R C 2.290 178.502 176.300 -0.145 0.000 1.127 1118 R CA 0.980 57.013 56.100 -0.111 0.000 0.989 1118 R CB -0.248 30.008 30.300 -0.075 0.000 0.869 1118 R HN 0.336 nan 8.270 nan 0.000 0.459 1119 L N 0.599 121.662 121.223 -0.267 0.000 2.072 1119 L HA -0.166 4.175 4.340 0.000 0.000 0.205 1119 L C 2.611 179.439 176.870 -0.070 0.000 1.079 1119 L CA 1.307 56.020 54.840 -0.211 0.000 0.752 1119 L CB -0.338 41.487 42.059 -0.388 0.000 0.906 1119 L HN 0.143 nan 8.230 nan 0.000 0.436 1120 K N 0.329 120.695 120.400 -0.057 0.000 2.103 1120 K HA -0.215 4.106 4.320 0.000 0.000 0.207 1120 K C 1.852 178.424 176.600 -0.046 0.000 1.048 1120 K CA 1.514 57.773 56.287 -0.047 0.000 0.930 1120 K CB 0.056 32.532 32.500 -0.039 0.000 0.716 1120 K HN 0.347 nan 8.250 nan 0.000 0.444 1121 E N -1.351 118.824 120.200 -0.041 0.000 2.150 1121 E HA -0.091 4.259 4.350 0.000 0.000 0.193 1121 E C 0.966 177.555 176.600 -0.019 0.000 0.985 1121 E CA 0.993 57.375 56.400 -0.031 0.000 0.814 1121 E CB 0.177 29.861 29.700 -0.026 0.000 0.752 1121 E HN 0.639 nan 8.360 nan 0.000 0.466 1122 G N 1.048 109.842 108.800 -0.010 0.000 2.234 1122 G HA2 -0.160 3.801 3.960 0.000 0.000 0.153 1122 G HA3 -0.160 3.801 3.960 0.000 0.000 0.153 1122 G C 0.153 175.063 174.900 0.017 0.000 1.013 1122 G CA -0.116 44.989 45.100 0.008 0.000 0.712 1122 G HN 0.105 nan 8.290 nan 0.000 0.491 1123 T N 1.258 115.815 114.554 0.004 0.000 2.817 1123 T HA 0.535 4.885 4.350 0.000 0.000 0.295 1123 T C 0.403 175.121 174.700 0.029 0.000 0.958 1123 T CA 0.510 62.620 62.100 0.016 0.000 1.157 1123 T CB 1.353 70.220 68.868 -0.001 0.000 0.898 1123 T HN 0.434 nan 8.240 nan 0.000 0.536 1124 R N 2.171 122.698 120.500 0.045 0.000 2.795 1124 R HA 0.524 4.865 4.340 0.000 0.000 0.275 1124 R C -0.010 176.302 176.300 0.020 0.000 0.981 1124 R CA -0.753 55.343 56.100 -0.006 0.000 0.917 1124 R CB 1.276 31.612 30.300 0.059 0.000 1.202 1124 R HN 0.592 nan 8.270 nan 0.000 0.469 1125 M N 1.802 121.297 119.600 -0.175 0.000 2.250 1125 M HA 0.151 4.631 4.480 0.000 0.000 0.325 1125 M C 0.751 177.181 176.300 0.217 0.000 1.084 1125 M CA 0.608 55.818 55.300 -0.149 0.000 1.161 1125 M CB 0.537 32.734 32.600 -0.671 0.000 1.481 1125 M HN 0.398 nan 8.290 nan 0.000 0.449 1126 R N 1.098 121.713 120.500 0.192 0.000 2.637 1126 R HA 0.490 4.831 4.340 0.000 0.000 0.269 1126 R C -0.574 175.772 176.300 0.077 0.000 1.089 1126 R CA -0.437 55.761 56.100 0.163 0.000 1.177 1126 R CB 0.713 31.054 30.300 0.068 0.000 1.091 1126 R HN 0.805 nan 8.270 nan 0.000 0.540 1127 A N 4.182 126.651 122.820 -0.585 0.000 2.546 1127 A HA 0.205 4.525 4.320 0.000 0.000 0.243 1127 A C -1.960 175.475 177.584 -0.248 0.000 1.063 1127 A CA -1.036 50.482 52.037 -0.865 0.000 0.757 1127 A CB -0.331 17.992 19.000 -1.128 0.000 0.991 1127 A HN 0.610 nan 8.150 nan 0.000 0.503 1128 P HA 0.078 nan 4.420 nan 0.000 0.272 1128 P C -0.170 176.975 177.300 -0.257 0.000 1.240 1128 P CA -0.289 62.618 63.100 -0.322 0.000 0.791 1128 P CB 0.642 31.932 31.700 -0.683 0.000 0.978 1129 D N 0.010 120.226 120.400 -0.308 0.000 2.182 1129 D HA -0.157 4.483 4.640 0.000 0.000 0.201 1129 D C 0.864 176.808 176.300 -0.594 0.000 0.986 1129 D CA 1.988 55.693 54.000 -0.491 0.000 0.847 1129 D CB -0.348 40.022 40.800 -0.716 0.000 0.942 1129 D HN 0.511 nan 8.370 nan 0.000 0.467 1130 Y N -0.306 119.922 120.300 -0.120 0.000 2.681 1130 Y HA 0.249 4.799 4.550 0.001 0.000 0.267 1130 Y C 1.082 177.068 175.900 0.142 0.000 1.166 1130 Y CA -0.488 57.603 58.100 -0.014 0.000 1.209 1130 Y CB -0.097 38.244 38.460 -0.199 0.000 1.161 1130 Y HN -0.272 nan 8.280 nan 0.000 0.534 1131 T N 0.833 115.461 114.554 0.123 0.000 2.732 1131 T HA 0.379 4.730 4.350 0.000 0.000 0.287 1131 T C 0.582 175.239 174.700 -0.073 0.000 0.993 1131 T CA 0.003 62.077 62.100 -0.043 0.000 0.966 1131 T CB 0.641 69.425 68.868 -0.140 0.000 1.047 1131 T HN 0.380 nan 8.240 nan 0.000 0.527 1132 T N 0.058 114.500 114.554 -0.187 0.000 2.932 1132 T HA 0.529 4.879 4.350 0.000 0.000 0.289 1132 T C -2.145 172.522 174.700 -0.055 0.000 1.039 1132 T CA -1.731 60.318 62.100 -0.085 0.000 1.024 1132 T CB 1.297 70.112 68.868 -0.090 0.000 1.090 1132 T HN 0.284 nan 8.240 nan 0.000 0.496 1133 P HA -0.057 nan 4.420 nan 0.000 0.216 1133 P C 1.429 178.753 177.300 0.040 0.000 1.150 1133 P CA 0.857 63.978 63.100 0.035 0.000 0.837 1133 P CB 0.174 31.891 31.700 0.028 0.000 0.786 1134 E N -0.720 119.486 120.200 0.010 0.000 2.017 1134 E HA -0.200 4.151 4.350 0.000 0.000 0.193 1134 E C 1.960 178.551 176.600 -0.014 0.000 0.997 1134 E CA 1.440 57.853 56.400 0.022 0.000 0.804 1134 E CB -0.952 28.773 29.700 0.041 0.000 0.757 1134 E HN -0.053 nan 8.360 nan 0.000 0.448 1135 M N -0.669 118.874 119.600 -0.094 0.000 2.202 1135 M HA -0.127 4.354 4.480 0.000 0.000 0.262 1135 M C 1.778 177.986 176.300 -0.153 0.000 1.063 1135 M CA 1.312 56.491 55.300 -0.201 0.000 1.097 1135 M CB -0.511 31.754 32.600 -0.559 0.000 1.382 1135 M HN 0.316 nan 8.290 nan 0.000 0.413 1136 Y N -0.089 120.086 120.300 -0.209 0.000 2.242 1136 Y HA -0.206 4.344 4.550 0.000 0.000 0.291 1136 Y C 2.340 178.150 175.900 -0.150 0.000 1.137 1136 Y CA 1.953 59.961 58.100 -0.154 0.000 1.181 1136 Y CB -0.586 37.827 38.460 -0.077 0.000 0.989 1136 Y HN 0.361 nan 8.280 nan 0.000 0.527 1137 Q N -0.233 119.451 119.800 -0.193 0.000 2.167 1137 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 1137 Q C 1.999 177.818 176.000 -0.303 0.000 0.970 1137 Q CA 2.376 58.026 55.803 -0.255 0.000 0.855 1137 Q CB -0.580 28.087 28.738 -0.117 0.000 0.911 1137 Q HN 0.440 nan 8.270 nan 0.000 0.438 1138 T N 0.321 114.707 114.554 -0.280 0.000 2.708 1138 T HA -0.131 4.219 4.350 0.000 0.000 0.266 1138 T C 1.749 176.210 174.700 -0.398 0.000 1.037 1138 T CA 1.693 63.608 62.100 -0.308 0.000 1.146 1138 T CB -0.210 68.520 68.868 -0.229 0.000 0.865 1138 T HN 0.303 nan 8.240 nan 0.000 0.435 1139 M N 0.297 119.586 119.600 -0.519 0.000 2.108 1139 M HA -0.070 4.410 4.480 0.000 0.000 0.261 1139 M C 2.114 177.750 176.300 -1.106 0.000 1.066 1139 M CA 1.300 56.017 55.300 -0.972 0.000 1.107 1139 M CB -0.511 31.494 32.600 -0.993 0.000 1.356 1139 M HN 0.128 nan 8.290 nan 0.000 0.406 1140 L N 0.523 121.322 121.223 -0.708 0.000 2.046 1140 L HA -0.230 4.110 4.340 0.000 0.000 0.208 1140 L C 2.000 178.715 176.870 -0.259 0.000 1.077 1140 L CA 1.894 56.492 54.840 -0.404 0.000 0.747 1140 L CB -1.020 40.795 42.059 -0.406 0.000 0.896 1140 L HN 0.278 nan 8.230 nan 0.000 0.432 1141 D N -1.384 118.858 120.400 -0.264 0.000 2.117 1141 D HA -0.156 4.485 4.640 0.000 0.000 0.198 1141 D C 2.258 178.495 176.300 -0.104 0.000 0.982 1141 D CA 1.511 55.434 54.000 -0.129 0.000 0.828 1141 D CB -0.311 40.399 40.800 -0.151 0.000 0.967 1141 D HN 0.364 nan 8.370 nan 0.000 0.464 1142 C N 0.288 119.434 119.300 -0.257 0.000 2.432 1142 C HA -0.098 4.362 4.460 0.000 0.000 0.280 1142 C C 1.788 176.705 174.990 -0.122 0.000 1.353 1142 C CA -0.214 58.680 59.018 -0.206 0.000 1.766 1142 C CB -0.986 26.572 27.740 -0.304 0.000 1.924 1142 C HN 0.432 nan 8.230 nan 0.000 0.509 1143 W N 0.499 121.590 121.300 -0.349 0.000 3.400 1143 W HA 0.255 4.915 4.660 0.000 0.000 0.347 1143 W C 1.072 177.507 176.519 -0.140 0.000 1.218 1143 W CA -0.618 56.275 57.345 -0.754 0.000 1.837 1143 W CB -1.606 27.230 29.460 -1.040 0.000 1.067 1143 W HN 0.447 nan 8.180 nan 0.000 0.701 1144 H N 0.320 119.482 119.070 0.153 0.000 3.064 1144 H HA -0.004 4.553 4.556 0.000 0.000 0.329 1144 H C 1.565 177.067 175.328 0.290 0.000 1.020 1144 H CA 1.622 57.769 56.048 0.164 0.000 1.402 1144 H CB 1.006 30.820 29.762 0.086 0.000 1.379 1144 H HN 0.224 nan 8.280 nan 0.000 0.594 1145 G N 4.854 113.788 108.800 0.223 0.000 2.442 1145 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 1145 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 1145 G C 0.585 175.682 174.900 0.328 0.000 1.141 1145 G CA 0.300 45.561 45.100 0.269 0.000 0.763 1145 G HN 0.580 nan 8.290 nan 0.000 0.554 1146 E N 0.394 120.927 120.200 0.555 0.000 2.146 1146 E HA 0.211 4.561 4.350 0.000 0.000 0.282 1146 E C -1.575 175.097 176.600 0.120 0.000 0.989 1146 E CA -2.055 54.491 56.400 0.243 0.000 0.799 1146 E CB 2.046 31.838 29.700 0.152 0.000 1.088 1146 E HN 0.003 nan 8.360 nan 0.000 0.397 1147 P HA -0.170 nan 4.420 nan 0.000 0.216 1147 P C 1.274 178.564 177.300 -0.016 0.000 1.150 1147 P CA 1.338 64.475 63.100 0.062 0.000 0.837 1147 P CB 0.251 31.983 31.700 0.053 0.000 0.786 1148 S N -1.317 114.353 115.700 -0.049 0.000 2.515 1148 S HA -0.110 4.360 4.470 0.000 0.000 0.231 1148 S C 1.699 176.212 174.600 -0.145 0.000 0.987 1148 S CA 0.702 58.858 58.200 -0.074 0.000 0.936 1148 S CB -0.918 62.249 63.200 -0.054 0.000 0.766 1148 S HN 0.249 nan 8.310 nan 0.000 0.528 1149 Q N 0.245 119.874 119.800 -0.285 0.000 2.356 1149 Q HA 0.228 4.569 4.340 0.000 0.000 0.205 1149 Q C 0.096 175.883 176.000 -0.356 0.000 0.901 1149 Q CA -0.068 55.456 55.803 -0.464 0.000 0.938 1149 Q CB 0.323 28.406 28.738 -1.091 0.000 1.081 1149 Q HN 0.544 nan 8.270 nan 0.000 0.517 1150 R N 2.570 122.953 120.500 -0.195 0.000 2.490 1150 R HA 0.170 4.510 4.340 0.000 0.000 0.280 1150 R C -2.153 174.084 176.300 -0.105 0.000 1.077 1150 R CA -1.435 54.621 56.100 -0.074 0.000 1.065 1150 R CB 0.014 30.324 30.300 0.017 0.000 1.003 1150 R HN 0.016 nan 8.270 nan 0.000 0.470 1151 P HA -0.031 nan 4.420 nan 0.000 0.270 1151 P C -0.411 176.779 177.300 -0.184 0.000 1.223 1151 P CA -0.201 62.825 63.100 -0.123 0.000 0.785 1151 P CB 0.652 32.280 31.700 -0.120 0.000 0.923 1152 T N -1.949 112.517 114.554 -0.147 0.000 2.918 1152 T HA 0.281 4.631 4.350 0.000 0.000 0.283 1152 T C 1.093 175.683 174.700 -0.183 0.000 1.001 1152 T CA -0.431 61.565 62.100 -0.173 0.000 1.041 1152 T CB 0.173 69.008 68.868 -0.054 0.000 1.028 1152 T HN 0.094 nan 8.240 nan 0.000 0.511 1153 F N 1.185 121.086 119.950 -0.081 0.000 2.202 1153 F HA -0.078 4.449 4.527 0.001 0.000 0.301 1153 F C 3.023 178.773 175.800 -0.083 0.000 1.082 1153 F CA 1.706 59.618 58.000 -0.146 0.000 1.313 1153 F CB -0.874 38.033 39.000 -0.154 0.000 1.024 1153 F HN 0.758 nan 8.300 nan 0.000 0.495 1154 S N -0.560 115.218 115.700 0.129 0.000 2.383 1154 S HA -0.174 4.297 4.470 0.000 0.000 0.227 1154 S C 1.772 176.424 174.600 0.086 0.000 1.026 1154 S CA 1.221 59.479 58.200 0.097 0.000 0.981 1154 S CB -0.623 62.623 63.200 0.077 0.000 0.818 1154 S HN 0.498 nan 8.310 nan 0.000 0.472 1155 E N 1.274 121.507 120.200 0.055 0.000 2.152 1155 E HA 0.069 4.419 4.350 0.000 0.000 0.192 1155 E C 1.989 178.647 176.600 0.096 0.000 0.983 1155 E CA 0.830 57.266 56.400 0.060 0.000 0.818 1155 E CB -0.325 29.386 29.700 0.018 0.000 0.758 1155 E HN 0.488 nan 8.360 nan 0.000 0.467 1156 L N 0.460 121.721 121.223 0.064 0.000 2.141 1156 L HA -0.143 4.198 4.340 0.000 0.000 0.209 1156 L C 2.369 179.370 176.870 0.218 0.000 1.094 1156 L CA 0.558 55.460 54.840 0.105 0.000 0.763 1156 L CB -0.229 41.819 42.059 -0.017 0.000 0.908 1156 L HN 0.050 nan 8.230 nan 0.000 0.437 1157 V N -0.140 119.894 119.914 0.201 0.000 2.427 1157 V HA -0.265 3.856 4.120 0.000 0.000 0.248 1157 V C 2.442 178.745 176.094 0.348 0.000 1.051 1157 V CA 1.806 64.289 62.300 0.305 0.000 1.048 1157 V CB -0.295 31.638 31.823 0.183 0.000 0.666 1157 V HN 0.490 nan 8.190 nan 0.000 0.456 1158 E N -0.456 119.878 120.200 0.223 0.000 2.028 1158 E HA -0.273 4.077 4.350 0.000 0.000 0.191 1158 E C 2.364 179.047 176.600 0.138 0.000 0.988 1158 E CA 1.337 57.835 56.400 0.163 0.000 0.799 1158 E CB -0.272 29.501 29.700 0.121 0.000 0.755 1158 E HN 0.702 nan 8.360 nan 0.000 0.447 1159 H N 0.249 119.369 119.070 0.083 0.000 2.290 1159 H HA -0.143 4.413 4.556 0.000 0.000 0.298 1159 H C 2.187 177.551 175.328 0.060 0.000 1.087 1159 H CA 1.579 57.661 56.048 0.057 0.000 1.291 1159 H CB -0.021 29.771 29.762 0.051 0.000 1.369 1159 H HN 0.199 nan 8.280 nan 0.000 0.492 1160 L N 0.578 121.971 121.223 0.283 0.000 2.141 1160 L HA -0.042 4.298 4.340 0.000 0.000 0.209 1160 L C 2.965 179.799 176.870 -0.060 0.000 1.094 1160 L CA 1.581 56.553 54.840 0.220 0.000 0.763 1160 L CB -1.179 41.132 42.059 0.420 0.000 0.908 1160 L HN 0.409 nan 8.230 nan 0.000 0.437 1161 G N -0.704 108.047 108.800 -0.083 0.000 2.442 1161 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 1161 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 1161 G C 1.488 176.208 174.900 -0.300 0.000 1.141 1161 G CA 0.855 45.701 45.100 -0.423 0.000 0.763 1161 G HN 0.424 nan 8.290 nan 0.000 0.554 1162 N N 0.493 119.084 118.700 -0.182 0.000 2.250 1162 N HA 0.024 4.764 4.740 0.000 0.000 0.181 1162 N C 2.228 177.633 175.510 -0.175 0.000 1.017 1162 N CA 0.385 53.332 53.050 -0.171 0.000 0.866 1162 N CB -0.289 38.096 38.487 -0.171 0.000 0.985 1162 N HN 0.279 nan 8.380 nan 0.000 0.429 1163 L N 0.825 121.938 121.223 -0.183 0.000 2.265 1163 L HA -0.069 4.271 4.340 0.000 0.000 0.215 1163 L C 1.868 178.679 176.870 -0.098 0.000 1.117 1163 L CA 0.620 55.388 54.840 -0.120 0.000 0.782 1163 L CB -0.349 41.679 42.059 -0.051 0.000 0.914 1163 L HN 0.106 nan 8.230 nan 0.000 0.441 1164 L N -1.193 119.934 121.223 -0.161 0.000 2.395 1164 L HA -0.051 4.290 4.340 0.000 0.000 0.218 1164 L C 1.500 178.293 176.870 -0.128 0.000 1.130 1164 L CA 0.346 55.085 54.840 -0.167 0.000 0.826 1164 L CB -0.211 41.657 42.059 -0.319 0.000 0.941 1164 L HN 0.352 nan 8.230 nan 0.000 0.451 1165 Q N 0.000 119.726 119.800 -0.123 0.000 2.315 1165 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1165 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 1165 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 1165 Q HN 0.000 nan 8.270 nan 0.000 0.481