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 2eb2_1_A DATA FIRST_RESID 696 DATA SEQUENCE GEAPNQALLR ILKETEFKKI KVLSSXXXGT VYKGLWIPEG EKVKIPVAIK DATA SEQUENCE ELRXATSPKA NKEILDEAYV MASVDNPHVC RLLGICLTST VQLITQLMPF DATA SEQUENCE GCLLDYVREH KDNIGSQYLL NWCVQIAKGM NYLEDRRLVH RDLAARNVLV DATA SEQUENCE KTPQHVKITD FGLAKLLGAX EKEYHAEGGK VPIKWMALES ILHRIYTHQS DATA SEQUENCE DVWSYGVTVW ELMTFGSKPY DGIPASEISS ILEKGERLPQ PPICTIDVYM DATA SEQUENCE IMVKCWMIDA DSRPKFRELI IEFSKMARDP QRYLVIQGDE RMHLPXXXXX DATA SEQUENCE XXXXXXXXXE DMDDVVDADE YLIP 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 696 G HA2 0.000 nan 3.960 nan 0.000 0.244 696 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 696 G C 0.000 174.920 174.900 0.033 0.000 0.946 696 G CA 0.000 45.123 45.100 0.038 0.000 0.502 697 E N 0.131 120.348 120.200 0.027 0.000 2.541 697 E HA 0.374 4.724 4.350 0.001 0.000 0.219 697 E C 1.042 177.654 176.600 0.020 0.000 0.922 697 E CA 0.356 56.770 56.400 0.023 0.000 1.095 697 E CB 1.273 30.986 29.700 0.021 0.000 1.112 697 E HN 0.420 nan 8.360 nan 0.000 0.516 698 A N 3.843 126.674 122.820 0.019 0.000 2.362 698 A HA 0.420 4.740 4.320 0.001 0.000 0.276 698 A C -1.927 175.668 177.584 0.018 0.000 1.153 698 A CA -1.074 50.971 52.037 0.015 0.000 0.813 698 A CB -0.278 18.727 19.000 0.009 0.000 1.081 698 A HN -0.121 nan 8.150 nan 0.000 0.507 699 P HA 0.019 nan 4.420 nan 0.000 0.267 699 P C -0.674 176.635 177.300 0.014 0.000 1.209 699 P CA -0.262 62.850 63.100 0.020 0.000 0.763 699 P CB 0.405 32.114 31.700 0.016 0.000 0.816 700 N N 3.182 121.896 118.700 0.024 0.000 2.421 700 N HA -0.021 4.720 4.740 0.001 0.000 0.260 700 N C 0.346 175.847 175.510 -0.015 0.000 1.173 700 N CA 0.203 53.252 53.050 -0.002 0.000 0.960 700 N CB 0.121 38.614 38.487 0.010 0.000 1.273 700 N HN 0.306 nan 8.380 nan 0.000 0.497 701 Q N 1.510 121.297 119.800 -0.022 0.000 2.225 701 Q HA 0.259 4.599 4.340 0.001 0.000 0.222 701 Q C 0.299 176.276 176.000 -0.040 0.000 0.887 701 Q CA -0.437 55.353 55.803 -0.022 0.000 0.958 701 Q CB 0.358 29.089 28.738 -0.012 0.000 1.058 701 Q HN 0.589 nan 8.270 nan 0.000 0.459 702 A N 1.014 123.790 122.820 -0.072 0.000 2.448 702 A HA 0.256 4.576 4.320 0.001 0.000 0.239 702 A C -0.145 177.398 177.584 -0.069 0.000 1.080 702 A CA -0.049 51.934 52.037 -0.090 0.000 0.779 702 A CB 0.350 19.255 19.000 -0.159 0.000 1.026 702 A HN 0.430 nan 8.150 nan 0.000 0.499 703 L N 1.483 122.670 121.223 -0.060 0.000 2.295 703 L HA 0.405 4.745 4.340 0.001 0.000 0.285 703 L C -0.285 176.555 176.870 -0.050 0.000 1.035 703 L CA -0.349 54.467 54.840 -0.040 0.000 0.806 703 L CB 1.270 43.315 42.059 -0.023 0.000 1.214 703 L HN 0.599 nan 8.230 nan 0.000 0.426 704 L N 4.686 125.887 121.223 -0.038 0.000 2.276 704 L HA 0.427 4.768 4.340 0.001 0.000 0.286 704 L C -0.144 176.708 176.870 -0.030 0.000 1.024 704 L CA -0.474 54.341 54.840 -0.043 0.000 0.826 704 L CB 1.273 43.316 42.059 -0.026 0.000 1.211 704 L HN 0.670 nan 8.230 nan 0.000 0.422 705 R N 4.891 125.365 120.500 -0.044 0.000 2.254 705 R HA 0.430 4.770 4.340 0.001 0.000 0.318 705 R C -0.699 175.569 176.300 -0.054 0.000 1.031 705 R CA -0.683 55.399 56.100 -0.030 0.000 0.905 705 R CB 0.885 31.172 30.300 -0.021 0.000 1.050 705 R HN 0.470 nan 8.270 nan 0.000 0.456 706 I N 6.212 126.771 120.570 -0.018 0.000 2.315 706 I HA 0.198 4.369 4.170 0.001 0.000 0.291 706 I C -0.457 175.665 176.117 0.008 0.000 1.006 706 I CA -0.778 60.513 61.300 -0.015 0.000 1.265 706 I CB 0.955 38.960 38.000 0.008 0.000 1.387 706 I HN 0.442 nan 8.210 nan 0.000 0.475 707 L N 6.639 127.852 121.223 -0.016 0.000 2.322 707 L HA 0.415 4.755 4.340 0.001 0.000 0.279 707 L C 0.624 177.595 176.870 0.168 0.000 1.036 707 L CA -0.682 54.192 54.840 0.056 0.000 0.807 707 L CB 0.650 42.629 42.059 -0.132 0.000 1.226 707 L HN 0.380 nan 8.230 nan 0.000 0.433 708 K N 2.023 122.545 120.400 0.204 0.000 2.322 708 K HA 0.074 4.394 4.320 0.001 0.000 0.283 708 K C 0.829 177.478 176.600 0.081 0.000 1.042 708 K CA -0.479 55.886 56.287 0.130 0.000 0.958 708 K CB 1.235 33.790 32.500 0.092 0.000 0.984 708 K HN 0.449 nan 8.250 nan 0.000 0.473 709 E N 1.253 121.410 120.200 -0.072 0.000 2.097 709 E HA -0.174 4.176 4.350 0.001 0.000 0.196 709 E C 1.464 177.662 176.600 -0.671 0.000 1.000 709 E CA 1.931 58.063 56.400 -0.447 0.000 0.804 709 E CB -0.018 29.537 29.700 -0.241 0.000 0.740 709 E HN 0.753 nan 8.360 nan 0.000 0.454 710 T N -2.209 112.165 114.554 -0.300 0.000 3.163 710 T HA 0.036 4.387 4.350 0.001 0.000 0.260 710 T C 1.295 175.909 174.700 -0.144 0.000 1.156 710 T CA 0.478 62.447 62.100 -0.219 0.000 1.072 710 T CB -0.015 68.788 68.868 -0.107 0.000 0.937 710 T HN 0.109 nan 8.240 nan 0.000 0.528 711 E N 0.388 120.535 120.200 -0.088 0.000 2.472 711 E HA 0.248 4.599 4.350 0.001 0.000 0.196 711 E C -0.454 176.350 176.600 0.339 0.000 1.033 711 E CA -0.144 56.360 56.400 0.173 0.000 0.886 711 E CB 0.290 30.236 29.700 0.410 0.000 0.944 711 E HN 0.831 nan 8.360 nan 0.000 0.492 712 F N -0.776 119.263 119.950 0.148 0.000 2.561 712 F HA 0.511 5.038 4.527 0.000 0.000 0.313 712 F C -0.783 175.044 175.800 0.044 0.000 1.126 712 F CA -1.445 56.635 58.000 0.134 0.000 0.918 712 F CB 1.054 40.133 39.000 0.133 0.000 1.199 712 F HN -0.430 nan 8.300 nan 0.000 0.444 713 K N 3.698 124.196 120.400 0.162 0.000 2.213 713 K HA 0.403 4.723 4.320 0.001 0.000 0.270 713 K C -0.949 175.725 176.600 0.125 0.000 1.002 713 K CA -0.691 55.638 56.287 0.070 0.000 0.868 713 K CB 1.078 33.605 32.500 0.046 0.000 1.093 713 K HN 0.830 nan 8.250 nan 0.000 0.454 714 K N 4.887 125.339 120.400 0.085 0.000 2.297 714 K HA 0.177 4.497 4.320 0.001 0.000 0.286 714 K C 0.726 177.392 176.600 0.109 0.000 1.053 714 K CA -0.583 55.772 56.287 0.113 0.000 0.940 714 K CB 0.923 33.452 32.500 0.048 0.000 1.019 714 K HN 0.473 nan 8.250 nan 0.000 0.475 715 I N 2.154 122.796 120.570 0.119 0.000 2.512 715 I HA -0.035 4.135 4.170 0.001 0.000 0.247 715 I C 0.625 176.795 176.117 0.088 0.000 1.094 715 I CA 1.222 62.573 61.300 0.085 0.000 1.427 715 I CB -0.519 37.518 38.000 0.062 0.000 1.149 715 I HN 0.676 nan 8.210 nan 0.000 0.438 716 K N -0.502 119.959 120.400 0.102 0.000 2.579 716 K HA 0.516 4.836 4.320 0.001 0.000 0.284 716 K C -1.219 175.408 176.600 0.045 0.000 0.990 716 K CA -0.696 55.632 56.287 0.067 0.000 0.880 716 K CB 2.274 34.789 32.500 0.024 0.000 1.488 716 K HN -0.247 nan 8.250 nan 0.000 0.425 717 V N 2.051 121.932 119.914 -0.056 0.000 2.953 717 V HA 0.172 4.292 4.120 0.001 0.000 0.304 717 V C 0.894 176.903 176.094 -0.141 0.000 1.073 717 V CA -0.289 61.877 62.300 -0.224 0.000 1.064 717 V CB 0.956 32.591 31.823 -0.314 0.000 1.047 717 V HN 0.731 nan 8.190 nan 0.000 0.478 718 L N 1.451 122.575 121.223 -0.165 0.000 2.766 718 L HA 0.317 4.657 4.340 0.001 0.000 0.241 718 L C 0.495 177.309 176.870 -0.094 0.000 1.080 718 L CA 0.483 55.267 54.840 -0.093 0.000 0.909 718 L CB 0.985 43.012 42.059 -0.054 0.000 1.277 718 L HN 0.865 nan 8.230 nan 0.000 0.510 719 S N -2.137 113.485 115.700 -0.131 0.000 2.611 719 S HA 0.630 5.101 4.470 0.001 0.000 0.270 719 S C -0.891 173.642 174.600 -0.111 0.000 1.131 719 S CA -0.671 57.471 58.200 -0.097 0.000 0.826 719 S CB 2.202 65.367 63.200 -0.058 0.000 1.095 719 S HN -0.092 nan 8.310 nan 0.000 0.461 725 T N 0.452 115.034 114.554 0.045 0.000 3.509 725 T HA 0.395 4.745 4.350 0.001 0.000 0.330 725 T C -0.467 174.275 174.700 0.071 0.000 0.851 725 T CA -0.430 61.684 62.100 0.023 0.000 1.057 725 T CB 1.120 70.035 68.868 0.079 0.000 1.023 725 T HN 0.687 nan 8.240 nan 0.000 0.470 726 V N 3.914 123.817 119.914 -0.018 0.000 2.461 726 V HA 0.455 4.576 4.120 0.001 0.000 0.275 726 V C -0.573 175.505 176.094 -0.026 0.000 1.047 726 V CA -0.394 61.933 62.300 0.044 0.000 0.955 726 V CB -0.024 31.803 31.823 0.007 0.000 0.988 726 V HN 0.689 nan 8.190 nan 0.000 0.471 727 Y N 2.793 123.092 120.300 -0.002 0.000 2.567 727 Y HA 0.576 5.127 4.550 0.001 0.000 0.333 727 Y C 0.269 176.170 175.900 0.002 0.000 1.106 727 Y CA -1.270 56.835 58.100 0.009 0.000 1.157 727 Y CB 1.429 39.907 38.460 0.031 0.000 1.277 727 Y HN 0.499 nan 8.280 nan 0.000 0.490 728 K N 0.924 121.429 120.400 0.175 0.000 2.323 728 K HA 0.775 5.095 4.320 0.001 0.000 0.259 728 K C -0.649 176.020 176.600 0.115 0.000 0.947 728 K CA -0.356 55.988 56.287 0.095 0.000 0.819 728 K CB 1.247 33.772 32.500 0.043 0.000 1.109 728 K HN 0.920 nan 8.250 nan 0.000 0.429 729 G N 2.900 111.758 108.800 0.096 0.000 2.731 729 G HA2 0.461 4.421 3.960 0.001 0.000 0.309 729 G HA3 0.461 4.421 3.960 0.001 0.000 0.309 729 G C -1.775 173.188 174.900 0.105 0.000 1.273 729 G CA -0.860 44.307 45.100 0.111 0.000 0.798 729 G HN 0.492 nan 8.290 nan 0.000 0.509 730 L N -0.503 120.805 121.223 0.142 0.000 2.370 730 L HA 0.595 4.935 4.340 0.001 0.000 0.266 730 L C -1.489 175.543 176.870 0.270 0.000 1.002 730 L CA -0.777 54.150 54.840 0.145 0.000 0.818 730 L CB 2.839 44.948 42.059 0.084 0.000 1.325 730 L HN 0.618 nan 8.230 nan 0.000 0.418 731 W N 5.131 126.440 121.300 0.015 0.000 2.417 731 W HA 0.614 5.275 4.660 0.000 0.000 0.315 731 W C -1.187 175.315 176.519 -0.030 0.000 1.045 731 W CA -1.230 56.135 57.345 0.034 0.000 1.221 731 W CB 0.941 30.368 29.460 -0.055 0.000 1.309 731 W HN 0.204 nan 8.180 nan 0.000 0.453 732 I N 9.199 129.712 120.570 -0.096 0.000 2.697 732 I HA 0.208 4.378 4.170 0.001 0.000 0.279 732 I C -2.068 173.847 176.117 -0.336 0.000 1.171 732 I CA -1.918 59.214 61.300 -0.281 0.000 1.135 732 I CB 0.576 38.524 38.000 -0.088 0.000 1.445 732 I HN 0.089 nan 8.210 nan 0.000 0.541 733 P HA -0.088 nan 4.420 nan 0.000 0.261 733 P C 0.085 177.291 177.300 -0.157 0.000 1.173 733 P CA 0.242 63.123 63.100 -0.366 0.000 0.760 733 P CB 0.497 31.885 31.700 -0.520 0.000 0.783 734 E N 2.590 122.770 120.200 -0.034 0.000 2.480 734 E HA 0.150 4.500 4.350 0.001 0.000 0.258 734 E C 1.008 177.591 176.600 -0.028 0.000 0.984 734 E CA 0.601 56.988 56.400 -0.021 0.000 0.930 734 E CB -0.401 29.307 29.700 0.012 0.000 0.936 734 E HN 0.775 nan 8.360 nan 0.000 0.466 735 G N 4.203 112.981 108.800 -0.035 0.000 2.273 735 G HA2 -0.301 3.660 3.960 0.001 0.000 0.280 735 G HA3 -0.301 3.660 3.960 0.001 0.000 0.280 735 G C 0.385 175.266 174.900 -0.032 0.000 1.047 735 G CA 0.630 45.713 45.100 -0.028 0.000 0.869 735 G HN 0.735 nan 8.290 nan 0.000 0.502 736 E N -0.732 119.434 120.200 -0.057 0.000 2.539 736 E HA 0.123 4.474 4.350 0.001 0.000 0.215 736 E C 1.035 177.603 176.600 -0.053 0.000 0.965 736 E CA -0.367 56.006 56.400 -0.046 0.000 1.019 736 E CB 0.230 29.897 29.700 -0.056 0.000 1.059 736 E HN 0.194 nan 8.360 nan 0.000 0.496 737 K N 0.722 121.080 120.400 -0.070 0.000 3.096 737 K HA -0.136 4.184 4.320 0.001 0.000 0.266 737 K C -0.697 175.855 176.600 -0.080 0.000 1.043 737 K CA 0.833 57.082 56.287 -0.063 0.000 0.758 737 K CB -2.051 30.428 32.500 -0.035 0.000 1.260 737 K HN 0.251 nan 8.250 nan 0.000 0.481 738 V N -2.957 116.871 119.914 -0.143 0.000 2.925 738 V HA 0.675 4.795 4.120 0.001 0.000 0.311 738 V C -0.310 175.639 176.094 -0.243 0.000 1.104 738 V CA -1.121 61.069 62.300 -0.184 0.000 0.954 738 V CB 2.622 34.298 31.823 -0.245 0.000 1.022 738 V HN 0.137 nan 8.190 nan 0.000 0.427 739 K N 4.317 124.608 120.400 -0.182 0.000 2.450 739 K HA 0.663 4.984 4.320 0.001 0.000 0.257 739 K C -1.386 175.136 176.600 -0.130 0.000 0.953 739 K CA -0.478 55.720 56.287 -0.147 0.000 0.844 739 K CB 2.340 34.797 32.500 -0.072 0.000 1.103 739 K HN 0.728 nan 8.250 nan 0.000 0.429 740 I N 4.822 125.311 120.570 -0.134 0.000 2.328 740 I HA 0.226 4.397 4.170 0.001 0.000 0.287 740 I C -2.290 173.858 176.117 0.052 0.000 1.012 740 I CA -2.562 58.709 61.300 -0.048 0.000 1.195 740 I CB 1.255 39.223 38.000 -0.054 0.000 1.350 740 I HN 0.212 nan 8.210 nan 0.000 0.464 741 P HA 0.073 nan 4.420 nan 0.000 0.265 741 P C -0.647 176.680 177.300 0.045 0.000 1.193 741 P CA 0.175 63.296 63.100 0.035 0.000 0.765 741 P CB 0.851 32.560 31.700 0.016 0.000 0.823 742 V N 2.320 122.258 119.914 0.040 0.000 3.147 742 V HA 0.710 4.830 4.120 0.001 0.000 0.306 742 V C -0.973 175.119 176.094 -0.003 0.000 1.209 742 V CA -0.862 61.445 62.300 0.012 0.000 1.023 742 V CB 2.495 34.326 31.823 0.013 0.000 1.059 742 V HN 0.555 nan 8.190 nan 0.000 0.435 743 A N 4.509 127.310 122.820 -0.031 0.000 2.303 743 A HA 0.898 5.218 4.320 0.001 0.000 0.320 743 A C -0.977 176.576 177.584 -0.051 0.000 1.192 743 A CA -0.394 51.634 52.037 -0.015 0.000 0.821 743 A CB 0.642 19.633 19.000 -0.015 0.000 1.188 743 A HN 0.682 nan 8.150 nan 0.000 0.492 744 I N 2.252 122.822 120.570 0.000 0.000 2.390 744 I HA 0.287 4.458 4.170 0.001 0.000 0.283 744 I C 0.052 176.211 176.117 0.070 0.000 1.016 744 I CA -0.343 60.933 61.300 -0.040 0.000 1.151 744 I CB 1.756 39.718 38.000 -0.062 0.000 1.293 744 I HN 0.689 nan 8.210 nan 0.000 0.458 745 K N 6.879 127.290 120.400 0.018 0.000 2.266 745 K HA 0.268 4.589 4.320 0.001 0.000 0.274 745 K C -0.317 176.312 176.600 0.049 0.000 1.090 745 K CA -0.348 55.975 56.287 0.059 0.000 0.925 745 K CB 0.720 33.232 32.500 0.020 0.000 1.225 745 K HN 0.559 nan 8.250 nan 0.000 0.458 746 E N 5.496 125.762 120.200 0.109 0.000 2.174 746 E HA 0.139 4.489 4.350 0.001 0.000 0.282 746 E C -0.674 175.975 176.600 0.082 0.000 0.992 746 E CA -0.675 55.767 56.400 0.071 0.000 0.803 746 E CB 0.769 30.496 29.700 0.044 0.000 1.090 746 E HN 0.605 nan 8.360 nan 0.000 0.396 747 L N 4.711 125.961 121.223 0.045 0.000 2.499 747 L HA 0.109 4.450 4.340 0.001 0.000 0.273 747 L C 1.382 178.280 176.870 0.047 0.000 1.195 747 L CA 0.222 55.085 54.840 0.039 0.000 0.882 747 L CB 0.235 42.307 42.059 0.022 0.000 1.133 747 L HN 0.673 nan 8.230 nan 0.000 0.483 751 T N -0.415 114.145 114.554 0.009 0.000 2.756 751 T HA 0.674 5.024 4.350 0.001 0.000 0.290 751 T C -0.010 174.693 174.700 0.006 0.000 0.985 751 T CA -0.137 61.968 62.100 0.008 0.000 0.955 751 T CB 1.274 70.146 68.868 0.007 0.000 0.930 751 T HN 1.422 nan 8.240 nan 0.000 0.451 752 S N 4.077 119.780 115.700 0.005 0.000 2.457 752 S HA 0.412 4.882 4.470 0.001 0.000 0.289 752 S C -1.543 173.058 174.600 0.002 0.000 1.163 752 S CA -1.804 56.398 58.200 0.004 0.000 1.078 752 S CB 0.815 64.017 63.200 0.004 0.000 0.987 752 S HN 0.532 nan 8.310 nan 0.000 0.482 753 P HA -0.120 nan 4.420 nan 0.000 0.219 753 P C 1.039 178.338 177.300 -0.002 0.000 1.144 753 P CA 0.878 63.977 63.100 -0.001 0.000 0.806 753 P CB 0.225 31.924 31.700 -0.001 0.000 0.771 754 K N -0.181 120.219 120.400 -0.001 0.000 2.137 754 K HA 0.092 4.412 4.320 0.001 0.000 0.202 754 K C 1.897 178.496 176.600 -0.001 0.000 1.052 754 K CA 1.209 57.495 56.287 -0.002 0.000 0.961 754 K CB -1.046 31.454 32.500 -0.000 0.000 0.741 754 K HN -0.075 nan 8.250 nan 0.000 0.452 755 A N 1.183 124.003 122.820 0.001 0.000 1.902 755 A HA -0.150 4.171 4.320 0.001 0.000 0.217 755 A C 1.862 179.447 177.584 0.001 0.000 1.181 755 A CA 1.716 53.755 52.037 0.002 0.000 0.623 755 A CB -0.649 18.354 19.000 0.005 0.000 0.818 755 A HN 0.405 nan 8.150 nan 0.000 0.443 756 N N -0.191 118.509 118.700 0.000 0.000 2.188 756 N HA -0.147 4.593 4.740 0.001 0.000 0.184 756 N C 1.790 177.298 175.510 -0.003 0.000 1.018 756 N CA 1.215 54.265 53.050 -0.001 0.000 0.858 756 N CB -0.236 38.251 38.487 -0.000 0.000 0.989 756 N HN 0.418 nan 8.380 nan 0.000 0.426 757 K N 2.122 122.519 120.400 -0.006 0.000 2.032 757 K HA -0.143 4.177 4.320 0.001 0.000 0.209 757 K C 1.525 178.119 176.600 -0.010 0.000 1.048 757 K CA 1.296 57.577 56.287 -0.010 0.000 0.927 757 K CB -0.071 32.422 32.500 -0.012 0.000 0.712 757 K HN 0.285 nan 8.250 nan 0.000 0.441 758 E N 0.313 120.509 120.200 -0.007 0.000 2.077 758 E HA -0.201 4.150 4.350 0.001 0.000 0.193 758 E C 2.108 178.708 176.600 -0.001 0.000 0.989 758 E CA 1.133 57.529 56.400 -0.006 0.000 0.800 758 E CB -0.255 29.442 29.700 -0.005 0.000 0.746 758 E HN 0.232 nan 8.360 nan 0.000 0.452 759 I N 1.134 121.704 120.570 0.001 0.000 2.315 759 I HA -0.206 3.964 4.170 0.001 0.000 0.248 759 I C 1.920 178.040 176.117 0.006 0.000 1.117 759 I CA 0.843 62.144 61.300 0.002 0.000 1.404 759 I CB -0.051 37.948 38.000 -0.001 0.000 1.071 759 I HN 0.028 nan 8.210 nan 0.000 0.419 760 L N 0.149 121.375 121.223 0.006 0.000 2.141 760 L HA -0.171 4.169 4.340 0.001 0.000 0.209 760 L C 2.017 178.912 176.870 0.041 0.000 1.094 760 L CA 1.559 56.409 54.840 0.016 0.000 0.763 760 L CB -1.702 40.362 42.059 0.009 0.000 0.908 760 L HN 0.239 nan 8.230 nan 0.000 0.437 761 D N -0.610 119.805 120.400 0.024 0.000 2.144 761 D HA -0.179 4.462 4.640 0.001 0.000 0.200 761 D C 2.180 178.526 176.300 0.077 0.000 0.978 761 D CA 0.815 54.838 54.000 0.037 0.000 0.833 761 D CB 0.147 40.941 40.800 -0.010 0.000 0.961 761 D HN 0.370 nan 8.370 nan 0.000 0.470 762 E N 0.023 120.252 120.200 0.048 0.000 2.072 762 E HA -0.124 4.227 4.350 0.001 0.000 0.191 762 E C 1.996 178.610 176.600 0.024 0.000 0.985 762 E CA 0.846 57.277 56.400 0.052 0.000 0.801 762 E CB 0.026 29.752 29.700 0.044 0.000 0.750 762 E HN 0.196 nan 8.360 nan 0.000 0.452 763 A N 0.330 123.160 122.820 0.016 0.000 1.933 763 A HA -0.213 4.107 4.320 0.001 0.000 0.218 763 A C 1.989 179.557 177.584 -0.028 0.000 1.175 763 A CA 1.422 53.446 52.037 -0.021 0.000 0.628 763 A CB -0.850 18.139 19.000 -0.018 0.000 0.814 763 A HN 0.541 nan 8.150 nan 0.000 0.444 764 Y N 0.710 120.967 120.300 -0.071 0.000 2.097 764 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 764 Y C 2.317 178.155 175.900 -0.104 0.000 1.152 764 Y CA 2.250 60.306 58.100 -0.073 0.000 1.136 764 Y CB -0.318 38.107 38.460 -0.058 0.000 0.975 764 Y HN 0.078 nan 8.280 nan 0.000 0.498 765 V N 0.726 120.615 119.914 -0.042 0.000 2.270 765 V HA -0.371 3.749 4.120 0.001 0.000 0.245 765 V C 2.423 178.278 176.094 -0.398 0.000 1.043 765 V CA 2.373 64.553 62.300 -0.200 0.000 1.014 765 V CB -0.738 31.020 31.823 -0.109 0.000 0.645 765 V HN 0.484 nan 8.190 nan 0.000 0.447 766 M N 0.070 119.452 119.600 -0.362 0.000 2.149 766 M HA -0.167 4.313 4.480 0.001 0.000 0.261 766 M C 2.265 178.396 176.300 -0.281 0.000 1.064 766 M CA 2.063 57.132 55.300 -0.385 0.000 1.102 766 M CB -0.584 31.893 32.600 -0.204 0.000 1.369 766 M HN 0.425 nan 8.290 nan 0.000 0.408 767 A N -0.652 122.019 122.820 -0.249 0.000 2.119 767 A HA -0.042 4.278 4.320 0.001 0.000 0.217 767 A C 2.054 179.495 177.584 -0.238 0.000 1.153 767 A CA 1.393 53.301 52.037 -0.215 0.000 0.692 767 A CB -0.392 18.489 19.000 -0.199 0.000 0.799 767 A HN 0.448 nan 8.150 nan 0.000 0.458 768 S N -0.694 114.818 115.700 -0.313 0.000 2.575 768 S HA 0.259 4.730 4.470 0.001 0.000 0.215 768 S C 0.499 175.009 174.600 -0.150 0.000 0.966 768 S CA 0.351 58.389 58.200 -0.271 0.000 0.911 768 S CB -0.338 62.632 63.200 -0.382 0.000 0.780 768 S HN 0.587 nan 8.310 nan 0.000 0.514 769 V N -0.330 119.496 119.914 -0.146 0.000 2.769 769 V HA 0.836 4.956 4.120 0.001 0.000 0.312 769 V C -1.176 174.896 176.094 -0.036 0.000 1.058 769 V CA -0.961 61.338 62.300 -0.001 0.000 0.952 769 V CB 1.972 33.770 31.823 -0.043 0.000 1.019 769 V HN 0.002 nan 8.190 nan 0.000 0.445 770 D N 2.375 122.751 120.400 -0.039 0.000 2.318 770 D HA 0.347 4.988 4.640 0.001 0.000 0.233 770 D C -1.431 174.592 176.300 -0.461 0.000 1.348 770 D CA -0.051 53.846 54.000 -0.171 0.000 0.983 770 D CB 0.847 41.600 40.800 -0.078 0.000 1.416 770 D HN 0.930 nan 8.370 nan 0.000 0.558 771 N N 3.667 122.074 118.700 -0.489 0.000 2.504 771 N HA 0.243 4.984 4.740 0.001 0.000 0.268 771 N C -2.369 172.954 175.510 -0.312 0.000 1.184 771 N CA -1.366 51.333 53.050 -0.585 0.000 0.875 771 N CB 2.473 40.309 38.487 -1.086 0.000 1.630 771 N HN -0.048 nan 8.380 nan 0.000 0.486 772 P HA -0.031 nan 4.420 nan 0.000 0.221 772 P C 0.069 177.124 177.300 -0.409 0.000 1.145 772 P CA 1.224 64.127 63.100 -0.327 0.000 0.795 772 P CB 0.025 31.465 31.700 -0.434 0.000 0.775 773 H N -1.985 117.111 119.070 0.044 0.000 2.469 773 H HA 0.350 4.906 4.556 0.001 0.000 0.286 773 H C -0.133 175.236 175.328 0.068 0.000 1.106 773 H CA -0.091 56.011 56.048 0.091 0.000 1.055 773 H CB 0.470 30.274 29.762 0.070 0.000 1.618 773 H HN -0.030 nan 8.280 nan 0.000 0.559 774 V N 0.957 120.916 119.914 0.075 0.000 2.709 774 V HA 0.117 4.238 4.120 0.001 0.000 0.308 774 V C 0.416 176.566 176.094 0.094 0.000 1.062 774 V CA -0.856 61.535 62.300 0.151 0.000 0.901 774 V CB 2.561 34.473 31.823 0.148 0.000 1.003 774 V HN 0.344 nan 8.190 nan 0.000 0.425 775 C N 4.103 123.508 119.300 0.176 0.000 2.634 775 C HA 0.195 4.656 4.460 0.001 0.000 0.418 775 C C 0.999 176.007 174.990 0.031 0.000 1.373 775 C CA -0.083 58.993 59.018 0.097 0.000 1.756 775 C CB -0.816 27.010 27.740 0.144 0.000 2.589 775 C HN 0.880 nan 8.230 nan 0.000 0.602 776 R N 2.789 123.281 120.500 -0.014 0.000 2.298 776 R HA 0.453 4.793 4.340 0.001 0.000 0.310 776 R C -0.569 175.706 176.300 -0.042 0.000 1.068 776 R CA -0.536 55.542 56.100 -0.036 0.000 0.957 776 R CB 0.315 30.599 30.300 -0.027 0.000 1.003 776 R HN 0.695 nan 8.270 nan 0.000 0.454 777 L N 5.940 127.122 121.223 -0.068 0.000 2.276 777 L HA 0.160 4.500 4.340 0.001 0.000 0.286 777 L C 0.061 176.868 176.870 -0.105 0.000 1.061 777 L CA -0.176 54.608 54.840 -0.094 0.000 0.807 777 L CB 1.295 43.286 42.059 -0.114 0.000 1.177 777 L HN 0.741 nan 8.230 nan 0.000 0.429 778 L N 4.328 125.453 121.223 -0.163 0.000 2.168 778 L HA 0.512 4.852 4.340 0.001 0.000 0.203 778 L C 1.083 177.764 176.870 -0.315 0.000 1.078 778 L CA 1.120 55.821 54.840 -0.233 0.000 0.780 778 L CB -1.556 40.269 42.059 -0.390 0.000 0.939 778 L HN 0.847 nan 8.230 nan 0.000 0.451 779 G N -0.570 108.031 108.800 -0.332 0.000 2.317 779 G HA2 0.381 4.341 3.960 0.001 0.000 0.293 779 G HA3 0.381 4.341 3.960 0.001 0.000 0.293 779 G C -1.613 173.126 174.900 -0.267 0.000 1.287 779 G CA -0.188 44.743 45.100 -0.282 0.000 0.850 779 G HN 0.092 nan 8.290 nan 0.000 0.515 780 I N -2.791 117.659 120.570 -0.199 0.000 2.892 780 I HA 0.835 5.006 4.170 0.001 0.000 0.306 780 I C -0.670 175.376 176.117 -0.118 0.000 1.078 780 I CA -1.207 59.999 61.300 -0.157 0.000 1.032 780 I CB 2.226 40.172 38.000 -0.090 0.000 1.229 780 I HN 0.708 nan 8.210 nan 0.000 0.435 781 C N 5.455 124.710 119.300 -0.075 0.000 2.369 781 C HA 0.555 5.016 4.460 0.001 0.000 0.322 781 C C 0.084 175.087 174.990 0.022 0.000 1.258 781 C CA -0.590 58.441 59.018 0.023 0.000 1.487 781 C CB 0.647 28.486 27.740 0.166 0.000 2.165 781 C HN 0.781 nan 8.230 nan 0.000 0.483 782 L N 7.138 128.375 121.223 0.023 0.000 2.449 782 L HA 0.272 4.612 4.340 0.001 0.000 0.255 782 L C 0.868 177.748 176.870 0.017 0.000 1.167 782 L CA 0.156 55.004 54.840 0.014 0.000 1.090 782 L CB -0.358 41.707 42.059 0.009 0.000 1.385 782 L HN 0.873 nan 8.230 nan 0.000 0.411 783 T N -3.693 110.873 114.554 0.019 0.000 2.922 783 T HA 0.299 4.649 4.350 0.001 0.000 0.281 783 T C 1.381 176.085 174.700 0.007 0.000 1.005 783 T CA -0.574 61.533 62.100 0.012 0.000 0.982 783 T CB 1.612 70.488 68.868 0.013 0.000 1.158 783 T HN 0.253 nan 8.240 nan 0.000 0.566 784 S N 1.143 116.844 115.700 0.002 0.000 2.406 784 S HA -0.145 4.326 4.470 0.001 0.000 0.242 784 S C 1.260 175.863 174.600 0.006 0.000 1.079 784 S CA 2.002 60.204 58.200 0.003 0.000 1.133 784 S CB -1.088 62.112 63.200 0.001 0.000 1.005 784 S HN 1.085 nan 8.310 nan 0.000 0.443 785 T N 0.497 115.055 114.554 0.007 0.000 2.795 785 T HA 0.589 4.940 4.350 0.001 0.000 0.282 785 T C -0.391 174.315 174.700 0.010 0.000 0.980 785 T CA -0.844 61.263 62.100 0.011 0.000 1.012 785 T CB 1.496 70.374 68.868 0.016 0.000 0.936 785 T HN -0.042 nan 8.240 nan 0.000 0.457 786 V N 4.491 124.409 119.914 0.007 0.000 2.439 786 V HA 0.163 4.284 4.120 0.001 0.000 0.271 786 V C 0.490 176.580 176.094 -0.007 0.000 1.040 786 V CA -0.309 61.991 62.300 0.000 0.000 1.002 786 V CB 0.054 31.875 31.823 -0.004 0.000 1.000 786 V HN 0.871 nan 8.190 nan 0.000 0.477 787 Q N 3.947 123.738 119.800 -0.016 0.000 2.257 787 Q HA 0.538 4.879 4.340 0.001 0.000 0.255 787 Q C -0.763 175.178 176.000 -0.098 0.000 0.920 787 Q CA -0.776 55.000 55.803 -0.044 0.000 0.927 787 Q CB 2.337 31.051 28.738 -0.040 0.000 1.229 787 Q HN 0.590 nan 8.270 nan 0.000 0.433 788 L N 3.751 124.916 121.223 -0.097 0.000 2.265 788 L HA 0.411 4.752 4.340 0.001 0.000 0.289 788 L C -1.393 175.369 176.870 -0.180 0.000 1.033 788 L CA -0.270 54.499 54.840 -0.119 0.000 0.814 788 L CB 0.767 42.787 42.059 -0.066 0.000 1.203 788 L HN 0.509 nan 8.230 nan 0.000 0.423 789 I N 4.760 125.168 120.570 -0.271 0.000 2.321 789 I HA 0.527 4.697 4.170 0.001 0.000 0.291 789 I C 0.447 176.414 176.117 -0.250 0.000 0.998 789 I CA 0.109 61.201 61.300 -0.346 0.000 1.227 789 I CB 1.639 39.269 38.000 -0.616 0.000 1.368 789 I HN 0.744 nan 8.210 nan 0.000 0.466 790 T N 1.744 116.196 114.554 -0.169 0.000 2.888 790 T HA 0.462 4.813 4.350 0.001 0.000 0.288 790 T C -0.460 174.198 174.700 -0.069 0.000 1.063 790 T CA -0.988 61.050 62.100 -0.104 0.000 1.010 790 T CB 1.310 70.145 68.868 -0.055 0.000 1.214 790 T HN 0.566 nan 8.240 nan 0.000 0.533 791 Q N 0.846 120.624 119.800 -0.037 0.000 2.289 791 Q HA 0.289 4.630 4.340 0.001 0.000 0.273 791 Q C -0.617 175.372 176.000 -0.018 0.000 1.029 791 Q CA -0.768 55.027 55.803 -0.014 0.000 0.896 791 Q CB 0.447 29.178 28.738 -0.011 0.000 1.182 791 Q HN 0.650 nan 8.270 nan 0.000 0.385 792 L N 4.981 126.198 121.223 -0.010 0.000 2.462 792 L HA 0.119 4.459 4.340 0.001 0.000 0.272 792 L C -0.722 176.136 176.870 -0.019 0.000 1.166 792 L CA 0.703 55.534 54.840 -0.014 0.000 0.880 792 L CB 0.651 42.705 42.059 -0.009 0.000 1.142 792 L HN 0.757 nan 8.230 nan 0.000 0.473 793 M N 7.877 127.464 119.600 -0.022 0.000 2.268 793 M HA 0.282 4.762 4.480 0.001 0.000 0.340 793 M C -1.614 174.676 176.300 -0.017 0.000 1.099 793 M CA -2.159 53.134 55.300 -0.012 0.000 1.053 793 M CB 0.497 33.085 32.600 -0.021 0.000 1.284 793 M HN 0.375 nan 8.290 nan 0.000 0.410 794 P HA -0.178 nan 4.420 nan 0.000 0.218 794 P C 0.799 177.901 177.300 -0.330 0.000 1.154 794 P CA 1.831 64.788 63.100 -0.239 0.000 0.872 794 P CB -0.026 31.441 31.700 -0.388 0.000 0.790 795 F N -1.472 118.463 119.950 -0.024 0.000 2.773 795 F HA 0.319 4.846 4.527 0.001 0.000 0.304 795 F C 1.857 177.675 175.800 0.030 0.000 1.129 795 F CA 0.601 58.609 58.000 0.014 0.000 1.378 795 F CB -0.890 38.063 39.000 -0.078 0.000 1.095 795 F HN -0.001 nan 8.300 nan 0.000 0.565 796 G N 0.034 108.889 108.800 0.090 0.000 2.645 796 G HA2 -0.311 3.649 3.960 0.001 0.000 0.239 796 G HA3 -0.311 3.649 3.960 0.001 0.000 0.239 796 G C 0.009 174.926 174.900 0.027 0.000 1.331 796 G CA -0.891 44.243 45.100 0.056 0.000 0.890 796 G HN 0.692 nan 8.290 nan 0.000 0.572 797 C N -0.790 118.520 119.300 0.018 0.000 2.652 797 C HA 0.638 5.099 4.460 0.001 0.000 0.412 797 C C 2.150 177.129 174.990 -0.019 0.000 1.294 797 C CA 0.030 59.036 59.018 -0.021 0.000 2.127 797 C CB 0.567 28.295 27.740 -0.019 0.000 2.691 797 C HN 1.391 nan 8.230 nan 0.000 0.615 798 L N 2.243 123.399 121.223 -0.111 0.000 2.191 798 L HA -0.010 4.330 4.340 0.001 0.000 0.212 798 L C 2.039 178.889 176.870 -0.033 0.000 1.103 798 L CA 1.535 56.267 54.840 -0.180 0.000 0.769 798 L CB -1.056 40.790 42.059 -0.355 0.000 0.908 798 L HN 0.920 nan 8.230 nan 0.000 0.438 799 L N -0.594 120.633 121.223 0.006 0.000 2.017 799 L HA -0.187 4.153 4.340 0.001 0.000 0.208 799 L C 1.940 178.868 176.870 0.097 0.000 1.073 799 L CA 1.941 56.818 54.840 0.062 0.000 0.745 799 L CB -0.866 41.233 42.059 0.067 0.000 0.894 799 L HN 0.272 nan 8.230 nan 0.000 0.432 800 D N -1.882 118.578 120.400 0.099 0.000 2.183 800 D HA -0.203 4.437 4.640 0.001 0.000 0.203 800 D C 1.961 178.358 176.300 0.161 0.000 0.969 800 D CA 1.191 55.257 54.000 0.110 0.000 0.842 800 D CB -0.269 40.589 40.800 0.097 0.000 0.957 800 D HN 0.467 nan 8.370 nan 0.000 0.484 801 Y N 1.594 121.939 120.300 0.074 0.000 2.181 801 Y HA -0.226 4.324 4.550 0.001 0.000 0.288 801 Y C 2.215 178.236 175.900 0.202 0.000 1.146 801 Y CA 1.426 59.606 58.100 0.134 0.000 1.164 801 Y CB -0.128 38.300 38.460 -0.054 0.000 0.982 801 Y HN -0.059 nan 8.280 nan 0.000 0.515 802 V N -1.420 118.637 119.914 0.239 0.000 2.515 802 V HA -0.168 3.952 4.120 0.001 0.000 0.250 802 V C 2.186 178.423 176.094 0.238 0.000 1.058 802 V CA 1.770 64.237 62.300 0.279 0.000 1.064 802 V CB -0.744 31.234 31.823 0.259 0.000 0.675 802 V HN 0.264 nan 8.190 nan 0.000 0.461 803 R N 0.601 121.195 120.500 0.155 0.000 2.062 803 R HA -0.063 4.278 4.340 0.001 0.000 0.231 803 R C 2.420 178.728 176.300 0.013 0.000 1.136 803 R CA 1.981 58.139 56.100 0.098 0.000 0.948 803 R CB -0.372 29.974 30.300 0.076 0.000 0.845 803 R HN 0.607 nan 8.270 nan 0.000 0.430 804 E N -0.719 119.462 120.200 -0.032 0.000 2.347 804 E HA -0.130 4.221 4.350 0.001 0.000 0.196 804 E C 0.500 176.825 176.600 -0.458 0.000 1.008 804 E CA 0.862 57.127 56.400 -0.225 0.000 0.852 804 E CB 0.175 29.713 29.700 -0.270 0.000 0.783 804 E HN 0.518 nan 8.360 nan 0.000 0.505 805 H N -1.109 117.838 119.070 -0.205 0.000 2.785 805 H HA 0.201 4.757 4.556 0.001 0.000 0.268 805 H C 0.861 176.123 175.328 -0.110 0.000 1.153 805 H CA -0.355 55.560 56.048 -0.222 0.000 1.111 805 H CB 0.473 29.962 29.762 -0.455 0.000 1.633 805 H HN -0.043 nan 8.280 nan 0.000 0.576 806 K N 0.916 121.325 120.400 0.015 0.000 2.056 806 K HA -0.266 4.054 4.320 0.001 0.000 0.225 806 K C 0.844 177.301 176.600 -0.239 0.000 1.053 806 K CA 2.167 58.355 56.287 -0.166 0.000 0.966 806 K CB -0.219 32.051 32.500 -0.384 0.000 0.735 806 K HN 0.372 nan 8.250 nan 0.000 0.455 807 D N 0.157 120.440 120.400 -0.195 0.000 2.393 807 D HA -0.125 4.515 4.640 0.001 0.000 0.220 807 D C 0.550 176.807 176.300 -0.071 0.000 0.974 807 D CA 1.103 55.014 54.000 -0.147 0.000 0.931 807 D CB -0.313 40.418 40.800 -0.116 0.000 0.889 807 D HN 0.351 nan 8.370 nan 0.000 0.512 808 N N -0.715 117.967 118.700 -0.030 0.000 2.194 808 N HA 0.222 4.962 4.740 0.001 0.000 0.231 808 N C -0.384 175.123 175.510 -0.005 0.000 1.247 808 N CA -0.167 52.879 53.050 -0.006 0.000 0.884 808 N CB 1.337 39.822 38.487 -0.003 0.000 1.146 808 N HN 0.037 nan 8.380 nan 0.000 0.516 809 I N 0.983 121.592 120.570 0.064 0.000 2.297 809 I HA 0.383 4.553 4.170 0.001 0.000 0.291 809 I C 0.833 177.046 176.117 0.161 0.000 1.033 809 I CA -0.678 60.696 61.300 0.122 0.000 1.253 809 I CB 1.100 39.314 38.000 0.356 0.000 1.396 809 I HN 0.011 nan 8.210 nan 0.000 0.476 810 G N 2.800 111.677 108.800 0.128 0.000 2.488 810 G HA2 0.279 4.240 3.960 0.001 0.000 0.318 810 G HA3 0.279 4.240 3.960 0.001 0.000 0.318 810 G C 0.962 175.911 174.900 0.082 0.000 1.188 810 G CA -0.127 45.052 45.100 0.130 0.000 0.944 810 G HN 0.662 nan 8.290 nan 0.000 0.495 811 S N -0.418 115.319 115.700 0.062 0.000 2.387 811 S HA -0.284 4.187 4.470 0.001 0.000 0.230 811 S C 2.075 176.651 174.600 -0.040 0.000 1.035 811 S CA 1.985 60.200 58.200 0.025 0.000 1.014 811 S CB -0.416 62.813 63.200 0.048 0.000 0.836 811 S HN 0.560 nan 8.310 nan 0.000 0.466 812 Q N 0.516 120.281 119.800 -0.059 0.000 2.061 812 Q HA -0.094 4.247 4.340 0.001 0.000 0.204 812 Q C 1.774 177.568 176.000 -0.344 0.000 0.984 812 Q CA 1.949 57.653 55.803 -0.166 0.000 0.846 812 Q CB -0.732 27.892 28.738 -0.189 0.000 0.902 812 Q HN 0.748 nan 8.270 nan 0.000 0.421 813 Y N -0.257 119.791 120.300 -0.419 0.000 2.163 813 Y HA -0.153 4.397 4.550 0.001 0.000 0.288 813 Y C 2.015 177.138 175.900 -1.294 0.000 1.136 813 Y CA 1.357 58.927 58.100 -0.883 0.000 1.147 813 Y CB -0.173 37.761 38.460 -0.875 0.000 0.987 813 Y HN 0.092 nan 8.280 nan 0.000 0.509 814 L N -0.700 120.144 121.223 -0.633 0.000 1.989 814 L HA -0.283 4.057 4.340 0.001 0.000 0.211 814 L C 2.268 179.010 176.870 -0.214 0.000 1.071 814 L CA 1.422 56.039 54.840 -0.372 0.000 0.749 814 L CB -0.783 41.183 42.059 -0.155 0.000 0.890 814 L HN 0.264 nan 8.230 nan 0.000 0.431 815 L N -0.545 120.586 121.223 -0.152 0.000 2.093 815 L HA -0.197 4.144 4.340 0.001 0.000 0.208 815 L C 2.300 179.116 176.870 -0.090 0.000 1.085 815 L CA 0.919 55.735 54.840 -0.041 0.000 0.755 815 L CB -0.633 41.454 42.059 0.047 0.000 0.904 815 L HN 0.343 nan 8.230 nan 0.000 0.435 816 N N -0.734 117.848 118.700 -0.197 0.000 2.166 816 N HA -0.184 4.556 4.740 0.001 0.000 0.186 816 N C 1.567 177.054 175.510 -0.039 0.000 1.019 816 N CA 1.075 54.027 53.050 -0.163 0.000 0.856 816 N CB -0.218 38.111 38.487 -0.264 0.000 0.993 816 N HN 0.327 nan 8.380 nan 0.000 0.426 817 W N 1.086 122.342 121.300 -0.072 0.000 2.358 817 W HA -0.051 4.610 4.660 0.001 0.000 0.303 817 W C 2.362 178.795 176.519 -0.143 0.000 1.208 817 W CA -0.112 57.182 57.345 -0.084 0.000 1.274 817 W CB -1.481 27.944 29.460 -0.058 0.000 1.138 817 W HN 0.079 nan 8.180 nan 0.000 0.515 818 C N -0.242 119.048 119.300 -0.016 0.000 2.401 818 C HA -0.181 4.279 4.460 0.001 0.000 0.276 818 C C 2.842 177.762 174.990 -0.117 0.000 1.233 818 C CA 1.059 59.906 59.018 -0.285 0.000 1.753 818 C CB -1.404 25.761 27.740 -0.957 0.000 2.029 818 C HN 0.105 nan 8.230 nan 0.000 0.478 819 V N 0.312 120.188 119.914 -0.064 0.000 2.295 819 V HA -0.269 3.852 4.120 0.001 0.000 0.246 819 V C 2.479 178.515 176.094 -0.097 0.000 1.049 819 V CA 1.960 64.254 62.300 -0.011 0.000 1.024 819 V CB -0.825 30.991 31.823 -0.010 0.000 0.648 819 V HN 0.614 nan 8.190 nan 0.000 0.447 820 Q N -0.539 119.161 119.800 -0.167 0.000 2.084 820 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 820 Q C 2.255 178.117 176.000 -0.231 0.000 0.978 820 Q CA 1.854 57.388 55.803 -0.448 0.000 0.844 820 Q CB -0.251 28.311 28.738 -0.294 0.000 0.898 820 Q HN 0.581 nan 8.270 nan 0.000 0.426 821 I N 0.514 121.078 120.570 -0.010 0.000 2.252 821 I HA -0.260 3.911 4.170 0.001 0.000 0.245 821 I C 2.381 178.556 176.117 0.098 0.000 1.102 821 I CA 0.944 62.298 61.300 0.090 0.000 1.385 821 I CB -0.335 37.758 38.000 0.154 0.000 1.064 821 I HN 0.155 nan 8.210 nan 0.000 0.414 822 A N 0.556 123.453 122.820 0.128 0.000 1.933 822 A HA -0.203 4.117 4.320 0.001 0.000 0.218 822 A C 2.315 179.858 177.584 -0.069 0.000 1.175 822 A CA 1.505 53.535 52.037 -0.012 0.000 0.628 822 A CB -0.387 18.622 19.000 0.015 0.000 0.814 822 A HN 0.310 nan 8.150 nan 0.000 0.444 823 K N -0.854 119.512 120.400 -0.057 0.000 2.057 823 K HA -0.072 4.249 4.320 0.001 0.000 0.206 823 K C 2.154 178.782 176.600 0.047 0.000 1.050 823 K CA 0.996 57.274 56.287 -0.015 0.000 0.935 823 K CB -0.376 32.094 32.500 -0.050 0.000 0.715 823 K HN 0.465 nan 8.250 nan 0.000 0.439 824 G N 1.193 110.025 108.800 0.054 0.000 2.402 824 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 824 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 824 G C 1.458 176.377 174.900 0.032 0.000 1.162 824 G CA 0.520 45.698 45.100 0.131 0.000 0.777 824 G HN 0.052 nan 8.290 nan 0.000 0.539 825 M N 0.853 120.314 119.600 -0.232 0.000 2.117 825 M HA -0.026 4.454 4.480 0.001 0.000 0.262 825 M C 2.189 178.118 176.300 -0.619 0.000 1.065 825 M CA 1.052 55.960 55.300 -0.653 0.000 1.114 825 M CB -1.348 30.297 32.600 -1.592 0.000 1.361 825 M HN 0.316 nan 8.290 nan 0.000 0.408 826 N N 0.047 118.518 118.700 -0.382 0.000 2.166 826 N HA -0.223 4.518 4.740 0.001 0.000 0.186 826 N C 1.697 177.176 175.510 -0.052 0.000 1.019 826 N CA 1.337 54.324 53.050 -0.104 0.000 0.856 826 N CB -0.317 38.185 38.487 0.026 0.000 0.993 826 N HN 0.348 nan 8.380 nan 0.000 0.426 827 Y N 0.749 120.997 120.300 -0.086 0.000 2.181 827 Y HA -0.046 4.504 4.550 0.001 0.000 0.288 827 Y C 1.840 177.715 175.900 -0.041 0.000 1.146 827 Y CA 1.456 59.533 58.100 -0.039 0.000 1.164 827 Y CB -0.353 38.106 38.460 -0.000 0.000 0.982 827 Y HN 0.092 nan 8.280 nan 0.000 0.515 828 L N 0.290 121.458 121.223 -0.090 0.000 2.083 828 L HA -0.221 4.119 4.340 0.001 0.000 0.209 828 L C 2.555 179.310 176.870 -0.191 0.000 1.083 828 L CA 1.982 56.755 54.840 -0.111 0.000 0.752 828 L CB -0.605 41.524 42.059 0.118 0.000 0.899 828 L HN 0.343 nan 8.230 nan 0.000 0.433 829 E N 0.175 120.217 120.200 -0.262 0.000 2.106 829 E HA -0.236 4.115 4.350 0.001 0.000 0.192 829 E C 1.599 177.980 176.600 -0.365 0.000 0.984 829 E CA 1.133 57.208 56.400 -0.541 0.000 0.806 829 E CB 0.156 29.560 29.700 -0.492 0.000 0.750 829 E HN 0.381 nan 8.360 nan 0.000 0.458 830 D N 0.262 120.492 120.400 -0.284 0.000 2.149 830 D HA -0.129 4.511 4.640 0.001 0.000 0.198 830 D C 1.519 177.679 176.300 -0.234 0.000 0.990 830 D CA 0.798 54.661 54.000 -0.228 0.000 0.839 830 D CB 0.000 40.659 40.800 -0.236 0.000 0.948 830 D HN 0.051 nan 8.370 nan 0.000 0.460 831 R N 0.594 120.890 120.500 -0.339 0.000 2.319 831 R HA 0.159 4.499 4.340 0.001 0.000 0.204 831 R C 0.141 176.393 176.300 -0.080 0.000 0.954 831 R CA -0.119 55.834 56.100 -0.245 0.000 1.066 831 R CB -0.287 29.799 30.300 -0.357 0.000 0.991 831 R HN 0.269 nan 8.270 nan 0.000 0.486 832 R N 0.054 120.543 120.500 -0.019 0.000 3.416 832 R HA -0.180 4.160 4.340 0.001 0.000 0.263 832 R C -0.309 176.119 176.300 0.213 0.000 1.053 832 R CA 0.470 56.671 56.100 0.169 0.000 0.705 832 R CB -2.314 28.058 30.300 0.119 0.000 1.124 832 R HN 0.180 nan 8.270 nan 0.000 0.444 833 L N 0.261 121.621 121.223 0.230 0.000 2.325 833 L HA 0.461 4.802 4.340 0.001 0.000 0.281 833 L C -0.271 176.782 176.870 0.305 0.000 1.004 833 L CA -0.923 54.032 54.840 0.192 0.000 0.823 833 L CB 1.674 43.795 42.059 0.104 0.000 1.236 833 L HN -0.069 nan 8.230 nan 0.000 0.415 834 V N 5.100 125.122 119.914 0.181 0.000 2.383 834 V HA 0.137 4.257 4.120 0.001 0.000 0.275 834 V C 0.934 177.113 176.094 0.143 0.000 1.036 834 V CA -0.398 62.008 62.300 0.177 0.000 0.889 834 V CB 0.949 32.791 31.823 0.032 0.000 0.985 834 V HN 0.825 nan 8.190 nan 0.000 0.459 835 H N 5.694 124.847 119.070 0.139 0.000 2.326 835 H HA -0.044 4.512 4.556 0.001 0.000 0.301 835 H C 1.598 176.923 175.328 -0.005 0.000 1.081 835 H CA 2.091 58.182 56.048 0.071 0.000 1.334 835 H CB 0.343 30.136 29.762 0.052 0.000 1.385 835 H HN 0.734 nan 8.280 nan 0.000 0.504 836 R N -0.714 119.943 120.500 0.263 0.000 3.977 836 R HA -0.193 4.147 4.340 0.001 0.000 0.428 836 R C -0.389 176.038 176.300 0.213 0.000 1.079 836 R CA 1.257 57.443 56.100 0.144 0.000 1.269 836 R CB -1.536 28.632 30.300 -0.221 0.000 1.856 836 R HN 0.343 nan 8.270 nan 0.000 0.551 837 D N 0.053 120.721 120.400 0.447 0.000 3.007 837 D HA 0.131 4.771 4.640 0.001 0.000 0.363 837 D C -1.123 175.215 176.300 0.063 0.000 1.474 837 D CA -0.444 53.690 54.000 0.224 0.000 0.767 837 D CB 0.361 41.219 40.800 0.097 0.000 1.227 837 D HN 0.044 nan 8.370 nan 0.000 0.471 838 L N 1.614 122.785 121.223 -0.087 0.000 2.410 838 L HA 0.696 5.036 4.340 0.001 0.000 0.273 838 L C -0.495 176.341 176.870 -0.055 0.000 1.144 838 L CA 0.213 54.884 54.840 -0.281 0.000 0.863 838 L CB 0.371 42.369 42.059 -0.102 0.000 1.140 838 L HN 0.216 nan 8.230 nan 0.000 0.463 839 A N 3.900 126.643 122.820 -0.128 0.000 2.586 839 A HA 0.683 5.003 4.320 0.001 0.000 0.291 839 A C 0.460 178.020 177.584 -0.040 0.000 1.062 839 A CA -0.158 51.826 52.037 -0.088 0.000 0.666 839 A CB 0.226 18.825 19.000 -0.668 0.000 1.281 839 A HN 1.086 nan 8.150 nan 0.000 0.421 840 A N 0.472 123.344 122.820 0.088 0.000 1.978 840 A HA -0.136 4.184 4.320 0.001 0.000 0.220 840 A C 1.943 179.508 177.584 -0.033 0.000 1.170 840 A CA 2.028 54.086 52.037 0.035 0.000 0.636 840 A CB -0.613 18.454 19.000 0.111 0.000 0.810 840 A HN 1.073 nan 8.150 nan 0.000 0.448 841 R N -0.860 119.602 120.500 -0.064 0.000 2.189 841 R HA -0.017 4.323 4.340 0.001 0.000 0.223 841 R C 0.057 176.297 176.300 -0.100 0.000 1.092 841 R CA 1.458 57.509 56.100 -0.083 0.000 0.989 841 R CB -0.419 29.807 30.300 -0.124 0.000 0.876 841 R HN 0.304 nan 8.270 nan 0.000 0.457 842 N N 0.953 119.576 118.700 -0.128 0.000 2.320 842 N HA 0.157 4.897 4.740 0.001 0.000 0.237 842 N C -1.238 174.200 175.510 -0.119 0.000 1.129 842 N CA 0.023 53.000 53.050 -0.122 0.000 0.854 842 N CB 1.380 39.786 38.487 -0.136 0.000 1.083 842 N HN -0.025 nan 8.380 nan 0.000 0.504 843 V N 1.394 121.243 119.914 -0.108 0.000 2.588 843 V HA 0.452 4.572 4.120 0.001 0.000 0.304 843 V C 0.024 176.048 176.094 -0.117 0.000 1.042 843 V CA -0.763 61.471 62.300 -0.110 0.000 0.877 843 V CB 2.535 34.280 31.823 -0.130 0.000 0.996 843 V HN 0.014 nan 8.190 nan 0.000 0.425 844 L N 4.118 125.283 121.223 -0.097 0.000 2.334 844 L HA 0.693 5.034 4.340 0.001 0.000 0.270 844 L C -0.688 176.098 176.870 -0.141 0.000 1.018 844 L CA -1.046 53.736 54.840 -0.097 0.000 0.811 844 L CB 2.173 44.200 42.059 -0.054 0.000 1.271 844 L HN 0.332 nan 8.230 nan 0.000 0.443 845 V N 1.633 121.465 119.914 -0.137 0.000 2.313 845 V HA 0.168 4.288 4.120 0.001 0.000 0.278 845 V C 0.788 176.876 176.094 -0.011 0.000 1.017 845 V CA -0.510 61.680 62.300 -0.183 0.000 0.823 845 V CB 1.102 32.700 31.823 -0.376 0.000 1.010 845 V HN 0.770 nan 8.190 nan 0.000 0.443 846 K N 3.307 123.677 120.400 -0.050 0.000 2.044 846 K HA 0.016 4.336 4.320 0.001 0.000 0.204 846 K C 0.790 177.493 176.600 0.171 0.000 1.049 846 K CA 1.631 57.923 56.287 0.009 0.000 0.945 846 K CB 0.352 32.733 32.500 -0.198 0.000 0.724 846 K HN 0.811 nan 8.250 nan 0.000 0.440 847 T N -3.813 110.751 114.554 0.016 0.000 2.843 847 T HA 0.308 4.658 4.350 0.001 0.000 0.302 847 T C -2.592 171.915 174.700 -0.322 0.000 1.232 847 T CA -1.694 60.309 62.100 -0.162 0.000 1.009 847 T CB 1.781 70.666 68.868 0.028 0.000 1.254 847 T HN -0.234 nan 8.240 nan 0.000 0.504 848 P HA -0.101 nan 4.420 nan 0.000 0.220 848 P C 1.212 178.765 177.300 0.422 0.000 1.144 848 P CA 0.995 63.972 63.100 -0.205 0.000 0.800 848 P CB 0.072 31.631 31.700 -0.236 0.000 0.772 849 Q N -1.722 118.256 119.800 0.297 0.000 2.247 849 Q HA 0.054 4.395 4.340 0.001 0.000 0.204 849 Q C -0.141 176.034 176.000 0.292 0.000 0.872 849 Q CA 0.363 56.332 55.803 0.277 0.000 0.951 849 Q CB -0.350 28.452 28.738 0.106 0.000 1.099 849 Q HN 0.411 nan 8.270 nan 0.000 0.501 850 H N -0.011 119.149 119.070 0.151 0.000 3.224 850 H HA 0.453 5.009 4.556 0.001 0.000 0.331 850 H C -1.354 174.007 175.328 0.055 0.000 1.002 850 H CA -0.789 55.337 56.048 0.130 0.000 1.473 850 H CB 1.657 31.469 29.762 0.083 0.000 1.830 850 H HN 0.067 nan 8.280 nan 0.000 0.485 851 V N 1.997 122.131 119.914 0.367 0.000 2.919 851 V HA 0.699 4.820 4.120 0.001 0.000 0.316 851 V C -0.959 175.254 176.094 0.198 0.000 1.077 851 V CA -0.826 61.523 62.300 0.081 0.000 0.977 851 V CB 2.197 33.929 31.823 -0.152 0.000 1.039 851 V HN 0.686 nan 8.190 nan 0.000 0.441 852 K N 2.928 123.359 120.400 0.052 0.000 2.498 852 K HA 0.625 4.945 4.320 0.001 0.000 0.254 852 K C -1.275 175.354 176.600 0.049 0.000 0.933 852 K CA -0.760 55.580 56.287 0.087 0.000 0.806 852 K CB 2.854 35.365 32.500 0.019 0.000 1.301 852 K HN 0.692 nan 8.250 nan 0.000 0.432 853 I N 1.400 122.023 120.570 0.088 0.000 2.529 853 I HA 0.080 4.251 4.170 0.001 0.000 0.284 853 I C 0.706 176.850 176.117 0.044 0.000 1.082 853 I CA 0.476 61.794 61.300 0.029 0.000 1.406 853 I CB 1.194 39.220 38.000 0.044 0.000 1.405 853 I HN 0.604 nan 8.210 nan 0.000 0.548 854 T N 2.996 117.501 114.554 -0.082 0.000 2.693 854 T HA 0.192 4.543 4.350 0.001 0.000 0.278 854 T C -0.907 173.617 174.700 -0.292 0.000 0.994 854 T CA -0.320 61.725 62.100 -0.092 0.000 1.033 854 T CB 1.056 69.922 68.868 -0.004 0.000 1.342 854 T HN 0.786 nan 8.240 nan 0.000 0.538 855 D N 0.512 120.810 120.400 -0.170 0.000 3.620 855 D HA -0.150 4.491 4.640 0.001 0.000 0.237 855 D C -0.572 175.487 176.300 -0.402 0.000 1.111 855 D CA 0.364 54.267 54.000 -0.163 0.000 1.070 855 D CB -0.932 39.807 40.800 -0.102 0.000 0.891 855 D HN 0.460 nan 8.370 nan 0.000 0.412 856 F N 0.094 119.971 119.950 -0.121 0.000 2.701 856 F HA 0.280 4.807 4.527 0.001 0.000 0.295 856 F C 2.312 178.002 175.800 -0.185 0.000 1.165 856 F CA 0.176 58.033 58.000 -0.238 0.000 1.399 856 F CB 0.553 39.464 39.000 -0.148 0.000 0.996 856 F HN 0.331 nan 8.300 nan 0.000 0.513 857 G N -0.220 108.545 108.800 -0.059 0.000 2.586 857 G HA2 -0.094 3.866 3.960 0.001 0.000 0.215 857 G HA3 -0.094 3.866 3.960 0.001 0.000 0.215 857 G C 1.056 175.906 174.900 -0.083 0.000 1.128 857 G CA 0.865 45.937 45.100 -0.048 0.000 0.774 857 G HN 0.363 nan 8.290 nan 0.000 0.543 858 L N -0.564 120.571 121.223 -0.146 0.000 3.360 858 L HA 0.463 4.804 4.340 0.001 0.000 0.303 858 L C 1.216 177.946 176.870 -0.233 0.000 1.218 858 L CA -0.376 54.361 54.840 -0.172 0.000 1.059 858 L CB 0.321 42.283 42.059 -0.163 0.000 1.468 858 L HN 0.080 nan 8.230 nan 0.000 0.614 859 A N 0.789 123.483 122.820 -0.209 0.000 2.511 859 A HA 0.475 4.796 4.320 0.001 0.000 0.242 859 A C 0.157 177.640 177.584 -0.168 0.000 1.069 859 A CA 0.312 52.250 52.037 -0.164 0.000 0.763 859 A CB 0.115 19.128 19.000 0.021 0.000 1.001 859 A HN 0.034 nan 8.150 nan 0.000 0.498 860 K N 2.458 122.720 120.400 -0.229 0.000 2.345 860 K HA 0.436 4.756 4.320 0.001 0.000 0.255 860 K C -1.225 175.301 176.600 -0.123 0.000 0.934 860 K CA -0.348 55.760 56.287 -0.299 0.000 0.801 860 K CB 1.926 33.968 32.500 -0.763 0.000 1.137 860 K HN 0.639 nan 8.250 nan 0.000 0.424 861 L N 4.365 125.558 121.223 -0.050 0.000 2.261 861 L HA 0.321 4.662 4.340 0.001 0.000 0.289 861 L C 0.189 177.079 176.870 0.034 0.000 1.059 861 L CA -0.584 54.272 54.840 0.026 0.000 0.816 861 L CB 0.290 42.397 42.059 0.079 0.000 1.191 861 L HN 0.322 nan 8.230 nan 0.000 0.431 862 L N 2.956 124.211 121.223 0.053 0.000 2.426 862 L HA 0.278 4.619 4.340 0.001 0.000 0.271 862 L C 1.067 177.984 176.870 0.077 0.000 1.169 862 L CA -0.179 54.707 54.840 0.076 0.000 0.836 862 L CB 0.387 42.489 42.059 0.073 0.000 1.112 862 L HN 0.594 nan 8.230 nan 0.000 0.465 863 G N 1.311 110.159 108.800 0.080 0.000 2.420 863 G HA2 0.511 4.471 3.960 0.001 0.000 0.284 863 G HA3 0.511 4.471 3.960 0.001 0.000 0.284 863 G C 0.093 175.032 174.900 0.066 0.000 1.177 863 G CA -0.164 44.976 45.100 0.067 0.000 0.841 863 G HN 0.840 nan 8.290 nan 0.000 0.527 867 K N 3.164 123.618 120.400 0.090 0.000 2.098 867 K HA 0.081 4.402 4.320 0.001 0.000 0.203 867 K C 0.371 176.996 176.600 0.043 0.000 1.051 867 K CA 0.804 57.132 56.287 0.068 0.000 0.957 867 K CB 0.115 32.654 32.500 0.065 0.000 0.738 867 K HN 0.500 nan 8.250 nan 0.000 0.447 868 E N -0.310 119.922 120.200 0.054 0.000 2.393 868 E HA 0.208 4.559 4.350 0.001 0.000 0.273 868 E C -1.704 174.901 176.600 0.008 0.000 0.918 868 E CA -1.239 55.151 56.400 -0.016 0.000 0.773 868 E CB 1.074 30.698 29.700 -0.128 0.000 1.275 868 E HN 0.070 nan 8.360 nan 0.000 0.451 869 Y N 1.371 121.616 120.300 -0.092 0.000 2.328 869 Y HA 0.334 4.884 4.550 0.000 0.000 0.337 869 Y C -1.212 174.655 175.900 -0.055 0.000 1.008 869 Y CA -0.655 57.450 58.100 0.008 0.000 1.129 869 Y CB 0.928 39.411 38.460 0.038 0.000 1.185 869 Y HN 0.562 nan 8.280 nan 0.000 0.476 870 H N 4.694 123.344 119.070 -0.700 0.000 2.597 870 H HA 0.633 5.189 4.556 0.001 0.000 0.303 870 H C 0.044 174.884 175.328 -0.813 0.000 1.057 870 H CA -0.300 55.445 56.048 -0.504 0.000 1.261 870 H CB 0.847 30.453 29.762 -0.262 0.000 1.397 870 H HN 0.841 nan 8.280 nan 0.000 0.461 871 A N 2.696 125.343 122.820 -0.290 0.000 2.280 871 A HA 0.258 4.579 4.320 0.001 0.000 0.268 871 A C 0.956 178.540 177.584 0.000 0.000 1.111 871 A CA -0.255 51.741 52.037 -0.069 0.000 0.814 871 A CB 0.627 19.784 19.000 0.260 0.000 1.093 871 A HN 0.797 nan 8.150 nan 0.000 0.498 872 E N -0.987 119.247 120.200 0.057 0.000 2.275 872 E HA 0.477 4.827 4.350 0.001 0.000 0.239 872 E C 0.788 177.419 176.600 0.051 0.000 0.897 872 E CA 1.030 57.456 56.400 0.044 0.000 1.044 872 E CB 0.303 30.033 29.700 0.050 0.000 1.416 872 E HN 0.957 nan 8.360 nan 0.000 0.513 873 G N -2.141 106.692 108.800 0.054 0.000 2.682 873 G HA2 0.527 4.487 3.960 0.001 0.000 0.303 873 G HA3 0.527 4.487 3.960 0.001 0.000 0.303 873 G C -0.729 174.201 174.900 0.049 0.000 1.341 873 G CA -0.283 44.846 45.100 0.049 0.000 0.784 873 G HN 0.728 nan 8.290 nan 0.000 0.497 874 G N -0.688 108.137 108.800 0.041 0.000 2.697 874 G HA2 0.243 4.204 3.960 0.001 0.000 0.686 874 G HA3 0.243 4.204 3.960 0.001 0.000 0.686 874 G C -0.346 174.579 174.900 0.041 0.000 1.179 874 G CA -0.374 44.748 45.100 0.036 0.000 0.765 874 G HN 0.681 nan 8.290 nan 0.000 0.649 875 K N -0.274 120.145 120.400 0.032 0.000 2.513 875 K HA 0.209 4.530 4.320 0.001 0.000 0.275 875 K C 0.807 177.434 176.600 0.044 0.000 1.025 875 K CA 1.154 57.462 56.287 0.035 0.000 1.125 875 K CB 0.113 32.627 32.500 0.024 0.000 0.843 875 K HN 1.635 nan 8.250 nan 0.000 0.486 876 V N 1.889 121.841 119.914 0.062 0.000 2.808 876 V HA 0.458 4.579 4.120 0.001 0.000 0.308 876 V C -2.446 173.709 176.094 0.101 0.000 1.099 876 V CA -2.086 60.267 62.300 0.088 0.000 0.920 876 V CB 1.983 33.888 31.823 0.137 0.000 1.014 876 V HN 0.585 nan 8.190 nan 0.000 0.425 877 P HA 0.366 nan 4.420 nan 0.000 0.263 877 P C 0.982 178.454 177.300 0.285 0.000 1.601 877 P CA 0.049 63.260 63.100 0.185 0.000 1.161 877 P CB 0.638 32.381 31.700 0.071 0.000 1.730 878 I N 1.971 122.659 120.570 0.196 0.000 2.335 878 I HA -0.252 3.919 4.170 0.001 0.000 0.251 878 I C 1.992 178.172 176.117 0.105 0.000 1.129 878 I CA 1.474 62.838 61.300 0.107 0.000 1.402 878 I CB -0.300 37.712 38.000 0.019 0.000 1.069 878 I HN 0.245 nan 8.210 nan 0.000 0.424 879 K N -0.382 120.148 120.400 0.216 0.000 2.515 879 K HA -0.122 4.198 4.320 0.001 0.000 0.196 879 K C 1.285 177.888 176.600 0.004 0.000 1.038 879 K CA 0.782 57.108 56.287 0.064 0.000 0.967 879 K CB 0.043 32.542 32.500 -0.001 0.000 0.780 879 K HN 0.478 nan 8.250 nan 0.000 0.483 880 W N 0.218 121.609 121.300 0.152 0.000 3.008 880 W HA 0.268 4.929 4.660 0.000 0.000 0.355 880 W C 0.023 176.661 176.519 0.198 0.000 1.095 880 W CA -0.465 57.016 57.345 0.228 0.000 1.738 880 W CB 0.346 29.922 29.460 0.192 0.000 1.091 880 W HN -0.021 nan 8.180 nan 0.000 0.574 881 M N 0.393 120.097 119.600 0.173 0.000 2.314 881 M HA 0.433 4.913 4.480 0.001 0.000 0.342 881 M C 0.738 176.562 176.300 -0.794 0.000 1.171 881 M CA -0.234 54.994 55.300 -0.121 0.000 1.098 881 M CB 1.261 33.814 32.600 -0.080 0.000 1.559 881 M HN -0.248 nan 8.290 nan 0.000 0.459 882 A N 2.484 124.782 122.820 -0.870 0.000 2.366 882 A HA 0.155 4.475 4.320 0.001 0.000 0.250 882 A C 0.988 177.904 177.584 -1.114 0.000 1.099 882 A CA -0.393 50.814 52.037 -1.384 0.000 0.794 882 A CB 0.221 18.911 19.000 -0.516 0.000 1.056 882 A HN 1.010 nan 8.150 nan 0.000 0.499 883 L N -0.288 120.289 121.223 -1.076 0.000 2.023 883 L HA -0.097 4.244 4.340 0.001 0.000 0.205 883 L C 2.214 178.775 176.870 -0.514 0.000 1.073 883 L CA 2.548 57.002 54.840 -0.642 0.000 0.745 883 L CB -1.132 40.681 42.059 -0.411 0.000 0.900 883 L HN 0.928 nan 8.230 nan 0.000 0.435 884 E N -0.406 119.505 120.200 -0.481 0.000 2.396 884 E HA -0.122 4.228 4.350 0.001 0.000 0.200 884 E C 1.896 178.184 176.600 -0.519 0.000 1.023 884 E CA 1.065 57.140 56.400 -0.542 0.000 0.857 884 E CB -0.332 29.146 29.700 -0.370 0.000 0.775 884 E HN 0.347 nan 8.360 nan 0.000 0.525 885 S N -0.077 115.301 115.700 -0.536 0.000 2.441 885 S HA 0.184 4.654 4.470 0.001 0.000 0.224 885 S C 1.824 176.166 174.600 -0.430 0.000 1.043 885 S CA 0.077 57.886 58.200 -0.652 0.000 0.948 885 S CB 0.004 62.666 63.200 -0.896 0.000 0.810 885 S HN 0.174 nan 8.310 nan 0.000 0.504 886 I N 1.001 121.358 120.570 -0.355 0.000 2.394 886 I HA -0.106 4.065 4.170 0.001 0.000 0.251 886 I C 1.850 177.873 176.117 -0.157 0.000 1.136 886 I CA 0.765 61.934 61.300 -0.219 0.000 1.425 886 I CB -0.095 37.766 38.000 -0.232 0.000 1.079 886 I HN 0.210 nan 8.210 nan 0.000 0.425 887 L N -0.121 120.981 121.223 -0.202 0.000 2.116 887 L HA -0.049 4.291 4.340 0.001 0.000 0.200 887 L C 1.916 178.875 176.870 0.148 0.000 1.084 887 L CA 1.895 56.699 54.840 -0.060 0.000 0.766 887 L CB -0.778 41.166 42.059 -0.191 0.000 0.930 887 L HN 0.241 nan 8.230 nan 0.000 0.453 888 H N -1.331 117.661 119.070 -0.130 0.000 2.505 888 H HA 0.310 4.867 4.556 0.001 0.000 0.286 888 H C 0.043 175.304 175.328 -0.111 0.000 1.072 888 H CA -0.396 55.593 56.048 -0.099 0.000 1.141 888 H CB 0.291 30.000 29.762 -0.088 0.000 1.550 888 H HN 0.105 nan 8.280 nan 0.000 0.547 889 R N 0.716 121.180 120.500 -0.061 0.000 3.741 889 R HA -0.170 4.170 4.340 0.001 0.000 0.292 889 R C -0.524 175.685 176.300 -0.152 0.000 1.176 889 R CA 0.494 56.545 56.100 -0.082 0.000 0.794 889 R CB -1.906 28.428 30.300 0.057 0.000 1.213 889 R HN 0.451 nan 8.270 nan 0.000 0.494 890 I N 0.272 120.666 120.570 -0.293 0.000 2.532 890 I HA 0.251 4.421 4.170 0.001 0.000 0.292 890 I C 0.072 175.944 176.117 -0.410 0.000 1.014 890 I CA -0.257 60.872 61.300 -0.285 0.000 1.340 890 I CB 0.744 38.610 38.000 -0.223 0.000 1.422 890 I HN -0.095 nan 8.210 nan 0.000 0.528 891 Y N 2.475 122.730 120.300 -0.074 0.000 2.396 891 Y HA 0.418 4.969 4.550 0.001 0.000 0.332 891 Y C 0.233 176.129 175.900 -0.007 0.000 1.034 891 Y CA -0.654 57.455 58.100 0.015 0.000 1.057 891 Y CB 2.241 40.779 38.460 0.131 0.000 1.220 891 Y HN 0.631 nan 8.280 nan 0.000 0.440 892 T N -3.213 111.423 114.554 0.136 0.000 2.696 892 T HA 0.302 4.652 4.350 0.001 0.000 0.291 892 T C 0.392 175.129 174.700 0.063 0.000 1.095 892 T CA -0.682 61.422 62.100 0.007 0.000 1.026 892 T CB 1.231 70.098 68.868 -0.001 0.000 1.390 892 T HN 0.615 nan 8.240 nan 0.000 0.513 893 H N 0.115 119.299 119.070 0.190 0.000 2.389 893 H HA 0.012 4.568 4.556 0.001 0.000 0.299 893 H C 2.189 177.639 175.328 0.205 0.000 1.081 893 H CA 1.536 57.736 56.048 0.254 0.000 1.345 893 H CB -0.060 29.842 29.762 0.234 0.000 1.393 893 H HN 0.459 nan 8.280 nan 0.000 0.520 894 Q N 0.553 120.478 119.800 0.208 0.000 2.170 894 Q HA -0.082 4.258 4.340 0.001 0.000 0.203 894 Q C 2.428 178.529 176.000 0.168 0.000 0.976 894 Q CA 1.312 57.183 55.803 0.113 0.000 0.858 894 Q CB -0.316 28.471 28.738 0.081 0.000 0.907 894 Q HN 0.566 nan 8.270 nan 0.000 0.433 895 S N 0.102 115.911 115.700 0.182 0.000 2.428 895 S HA -0.088 4.382 4.470 0.001 0.000 0.230 895 S C 1.358 176.154 174.600 0.328 0.000 1.014 895 S CA 0.872 59.189 58.200 0.196 0.000 0.957 895 S CB 0.029 63.283 63.200 0.089 0.000 0.784 895 S HN 0.117 nan 8.310 nan 0.000 0.499 896 D N 1.647 122.268 120.400 0.368 0.000 2.144 896 D HA 0.014 4.655 4.640 0.001 0.000 0.200 896 D C 2.044 178.654 176.300 0.517 0.000 0.978 896 D CA 0.714 55.004 54.000 0.483 0.000 0.833 896 D CB -0.400 40.751 40.800 0.585 0.000 0.961 896 D HN 0.293 nan 8.370 nan 0.000 0.470 897 V N 0.927 120.995 119.914 0.257 0.000 2.332 897 V HA -0.210 3.910 4.120 0.001 0.000 0.248 897 V C 2.174 178.465 176.094 0.328 0.000 1.055 897 V CA 1.285 63.598 62.300 0.021 0.000 1.038 897 V CB -0.433 31.209 31.823 -0.302 0.000 0.651 897 V HN 0.405 nan 8.190 nan 0.000 0.450 898 W N 1.185 122.614 121.300 0.215 0.000 2.335 898 W HA -0.206 4.454 4.660 0.000 0.000 0.311 898 W C 2.521 179.299 176.519 0.431 0.000 1.213 898 W CA 2.163 59.714 57.345 0.344 0.000 1.274 898 W CB -0.678 28.948 29.460 0.276 0.000 1.148 898 W HN 0.333 nan 8.180 nan 0.000 0.498 899 S N -0.170 115.988 115.700 0.764 0.000 2.399 899 S HA -0.262 4.209 4.470 0.001 0.000 0.231 899 S C 1.482 176.418 174.600 0.560 0.000 1.022 899 S CA 1.577 60.179 58.200 0.670 0.000 0.983 899 S CB -0.981 62.543 63.200 0.539 0.000 0.803 899 S HN 0.452 nan 8.310 nan 0.000 0.480 900 Y N 2.445 122.984 120.300 0.398 0.000 2.181 900 Y HA -0.059 4.491 4.550 0.001 0.000 0.288 900 Y C 2.363 178.412 175.900 0.248 0.000 1.146 900 Y CA 1.279 59.569 58.100 0.317 0.000 1.164 900 Y CB -0.918 37.766 38.460 0.373 0.000 0.982 900 Y HN 0.212 nan 8.280 nan 0.000 0.515 901 G N -0.273 108.713 108.800 0.310 0.000 2.446 901 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 901 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 901 G C 1.633 176.746 174.900 0.355 0.000 1.168 901 G CA 1.583 46.735 45.100 0.087 0.000 0.771 901 G HN 0.366 nan 8.290 nan 0.000 0.551 902 V N 0.997 121.228 119.914 0.529 0.000 2.427 902 V HA -0.163 3.957 4.120 0.001 0.000 0.248 902 V C 3.115 179.404 176.094 0.326 0.000 1.051 902 V CA 2.240 64.739 62.300 0.332 0.000 1.048 902 V CB -0.969 30.834 31.823 -0.032 0.000 0.666 902 V HN 0.384 nan 8.190 nan 0.000 0.456 903 T N 0.121 114.853 114.554 0.297 0.000 2.746 903 T HA -0.160 4.191 4.350 0.001 0.000 0.267 903 T C 1.984 176.729 174.700 0.074 0.000 1.039 903 T CA 1.616 63.848 62.100 0.221 0.000 1.142 903 T CB -0.245 68.679 68.868 0.094 0.000 0.866 903 T HN 0.292 nan 8.240 nan 0.000 0.444 904 V N 0.030 119.897 119.914 -0.079 0.000 2.295 904 V HA -0.168 3.952 4.120 0.001 0.000 0.246 904 V C 2.011 178.148 176.094 0.072 0.000 1.049 904 V CA 1.600 63.831 62.300 -0.115 0.000 1.024 904 V CB -0.676 31.023 31.823 -0.207 0.000 0.648 904 V HN 0.651 nan 8.190 nan 0.000 0.447 905 W N 1.251 122.566 121.300 0.025 0.000 2.335 905 W HA -0.210 4.450 4.660 0.000 0.000 0.311 905 W C 2.402 178.932 176.519 0.018 0.000 1.213 905 W CA 2.127 59.518 57.345 0.076 0.000 1.274 905 W CB -0.100 29.477 29.460 0.196 0.000 1.148 905 W HN 0.292 nan 8.180 nan 0.000 0.498 906 E N 0.094 120.510 120.200 0.360 0.000 2.118 906 E HA -0.259 4.091 4.350 0.001 0.000 0.195 906 E C 2.162 178.725 176.600 -0.062 0.000 0.992 906 E CA 1.759 58.263 56.400 0.174 0.000 0.804 906 E CB -0.587 29.309 29.700 0.328 0.000 0.741 906 E HN 0.398 nan 8.360 nan 0.000 0.458 907 L N 0.084 121.277 121.223 -0.050 0.000 2.072 907 L HA -0.125 4.215 4.340 0.001 0.000 0.205 907 L C 2.391 179.055 176.870 -0.344 0.000 1.079 907 L CA 0.563 55.337 54.840 -0.109 0.000 0.752 907 L CB -0.298 41.757 42.059 -0.007 0.000 0.906 907 L HN 0.210 nan 8.230 nan 0.000 0.436 908 M N -0.351 119.049 119.600 -0.333 0.000 2.460 908 M HA -0.070 4.410 4.480 0.001 0.000 0.263 908 M C 2.006 177.973 176.300 -0.554 0.000 1.071 908 M CA 1.458 56.503 55.300 -0.424 0.000 1.096 908 M CB -1.422 31.043 32.600 -0.226 0.000 1.408 908 M HN 0.372 nan 8.290 nan 0.000 0.463 909 T N -4.345 109.861 114.554 -0.580 0.000 3.105 909 T HA 0.194 4.544 4.350 0.001 0.000 0.253 909 T C 0.412 175.035 174.700 -0.128 0.000 1.047 909 T CA -0.433 61.403 62.100 -0.439 0.000 0.944 909 T CB -0.569 67.811 68.868 -0.813 0.000 1.016 909 T HN 0.221 nan 8.240 nan 0.000 0.544 910 F N 1.371 121.255 119.950 -0.110 0.000 3.074 910 F HA -0.083 4.445 4.527 0.001 0.000 0.289 910 F C 1.351 177.143 175.800 -0.012 0.000 0.863 910 F CA 0.905 58.891 58.000 -0.023 0.000 1.121 910 F CB -2.022 36.965 39.000 -0.022 0.000 1.169 910 F HN 0.664 nan 8.300 nan 0.000 0.570 911 G N -0.623 108.202 108.800 0.041 0.000 2.145 911 G HA2 -0.071 3.890 3.960 0.001 0.000 0.176 911 G HA3 -0.071 3.890 3.960 0.001 0.000 0.176 911 G C 0.110 175.067 174.900 0.094 0.000 1.013 911 G CA -0.144 45.009 45.100 0.089 0.000 0.689 911 G HN 0.593 nan 8.290 nan 0.000 0.506 912 S N 0.167 115.876 115.700 0.016 0.000 2.592 912 S HA 0.476 4.946 4.470 0.001 0.000 0.271 912 S C 0.579 175.358 174.600 0.299 0.000 1.326 912 S CA -0.265 57.986 58.200 0.085 0.000 1.024 912 S CB 1.118 64.281 63.200 -0.063 0.000 0.921 912 S HN 0.431 nan 8.310 nan 0.000 0.527 913 K N 3.157 123.727 120.400 0.283 0.000 2.297 913 K HA 0.245 4.565 4.320 0.001 0.000 0.286 913 K C -2.434 174.275 176.600 0.182 0.000 1.053 913 K CA -1.604 54.843 56.287 0.266 0.000 0.940 913 K CB 0.207 32.825 32.500 0.197 0.000 1.019 913 K HN 0.361 nan 8.250 nan 0.000 0.475 914 P HA -0.034 nan 4.420 nan 0.000 0.271 914 P C -1.046 175.996 177.300 -0.430 0.000 1.226 914 P CA 0.028 62.673 63.100 -0.757 0.000 0.765 914 P CB 0.148 31.170 31.700 -1.131 0.000 0.835 915 Y N 0.317 120.434 120.300 -0.305 0.000 3.305 915 Y HA -0.226 4.325 4.550 0.000 0.000 0.209 915 Y C 1.470 177.328 175.900 -0.071 0.000 1.354 915 Y CA 0.768 58.759 58.100 -0.182 0.000 1.392 915 Y CB -3.139 35.193 38.460 -0.214 0.000 1.446 915 Y HN 0.372 nan 8.280 nan 0.000 0.553 916 D N 0.056 120.501 120.400 0.075 0.000 2.369 916 D HA -0.148 4.493 4.640 0.001 0.000 0.213 916 D C 1.815 178.168 176.300 0.088 0.000 0.982 916 D CA 1.982 56.041 54.000 0.098 0.000 0.931 916 D CB -0.107 40.757 40.800 0.107 0.000 0.889 916 D HN 0.672 nan 8.370 nan 0.000 0.487 917 G N -0.608 108.242 108.800 0.083 0.000 2.764 917 G HA2 0.151 4.111 3.960 0.001 0.000 0.218 917 G HA3 0.151 4.111 3.960 0.001 0.000 0.218 917 G C 0.261 175.193 174.900 0.053 0.000 1.304 917 G CA -0.041 45.096 45.100 0.063 0.000 0.847 917 G HN 0.209 nan 8.290 nan 0.000 0.610 918 I N 3.029 123.628 120.570 0.048 0.000 3.229 918 I HA -0.017 4.154 4.170 0.001 0.000 0.341 918 I C -2.175 173.942 176.117 -0.001 0.000 1.181 918 I CA -0.443 60.863 61.300 0.009 0.000 1.491 918 I CB -0.028 37.955 38.000 -0.029 0.000 1.281 918 I HN 0.060 nan 8.210 nan 0.000 0.524 919 P HA 0.241 nan 4.420 nan 0.000 0.286 919 P C 0.146 177.423 177.300 -0.038 0.000 1.261 919 P CA -0.416 62.678 63.100 -0.010 0.000 0.821 919 P CB 1.340 33.036 31.700 -0.007 0.000 1.013 920 A N 2.611 125.418 122.820 -0.020 0.000 1.971 920 A HA -0.260 4.060 4.320 0.001 0.000 0.222 920 A C 2.081 179.629 177.584 -0.061 0.000 1.182 920 A CA 2.730 54.744 52.037 -0.038 0.000 0.649 920 A CB -1.900 17.104 19.000 0.006 0.000 0.818 920 A HN 0.629 nan 8.150 nan 0.000 0.458 921 S N -0.431 115.244 115.700 -0.042 0.000 2.442 921 S HA -0.182 4.288 4.470 0.001 0.000 0.236 921 S C 1.532 176.093 174.600 -0.065 0.000 1.007 921 S CA 1.459 59.633 58.200 -0.045 0.000 0.965 921 S CB -0.359 62.824 63.200 -0.027 0.000 0.773 921 S HN 0.742 nan 8.310 nan 0.000 0.504 922 E N 0.605 120.758 120.200 -0.080 0.000 2.216 922 E HA 0.101 4.452 4.350 0.001 0.000 0.192 922 E C 1.787 178.298 176.600 -0.148 0.000 0.973 922 E CA 0.279 56.623 56.400 -0.094 0.000 0.851 922 E CB -0.136 29.518 29.700 -0.078 0.000 0.804 922 E HN 0.349 nan 8.360 nan 0.000 0.477 923 I N 1.528 121.969 120.570 -0.215 0.000 2.161 923 I HA -0.384 3.786 4.170 0.001 0.000 0.246 923 I C 2.558 178.516 176.117 -0.264 0.000 1.048 923 I CA 1.453 62.543 61.300 -0.349 0.000 1.314 923 I CB -1.509 36.243 38.000 -0.412 0.000 1.014 923 I HN 0.108 nan 8.210 nan 0.000 0.418 924 S N -0.289 115.296 115.700 -0.191 0.000 2.370 924 S HA -0.214 4.256 4.470 0.001 0.000 0.226 924 S C 2.330 176.859 174.600 -0.119 0.000 1.033 924 S CA 2.179 60.285 58.200 -0.157 0.000 1.011 924 S CB -0.216 62.911 63.200 -0.122 0.000 0.852 924 S HN 0.518 nan 8.310 nan 0.000 0.457 925 S N 0.369 116.009 115.700 -0.100 0.000 2.357 925 S HA 0.062 4.532 4.470 0.001 0.000 0.221 925 S C 1.806 176.366 174.600 -0.067 0.000 1.031 925 S CA 1.154 59.312 58.200 -0.069 0.000 0.982 925 S CB -0.527 62.639 63.200 -0.056 0.000 0.853 925 S HN 0.594 nan 8.310 nan 0.000 0.458 926 I N 1.146 121.662 120.570 -0.090 0.000 2.151 926 I HA -0.208 3.962 4.170 0.001 0.000 0.243 926 I C 2.116 178.198 176.117 -0.058 0.000 1.080 926 I CA 0.968 62.221 61.300 -0.079 0.000 1.339 926 I CB -0.324 37.601 38.000 -0.125 0.000 1.039 926 I HN 0.304 nan 8.210 nan 0.000 0.409 927 L N 0.491 121.665 121.223 -0.081 0.000 2.131 927 L HA -0.186 4.154 4.340 0.001 0.000 0.210 927 L C 2.369 179.245 176.870 0.010 0.000 1.092 927 L CA 1.745 56.575 54.840 -0.017 0.000 0.759 927 L CB -0.752 41.286 42.059 -0.034 0.000 0.903 927 L HN 0.248 nan 8.230 nan 0.000 0.435 928 E N -0.841 119.347 120.200 -0.021 0.000 2.107 928 E HA -0.175 4.175 4.350 0.001 0.000 0.191 928 E C 1.762 178.365 176.600 0.005 0.000 0.982 928 E CA 0.572 56.968 56.400 -0.008 0.000 0.809 928 E CB -0.045 29.642 29.700 -0.022 0.000 0.756 928 E HN 0.424 nan 8.360 nan 0.000 0.459 929 K N -0.122 120.278 120.400 -0.001 0.000 2.574 929 K HA -0.042 4.279 4.320 0.001 0.000 0.193 929 K C 1.019 177.631 176.600 0.020 0.000 1.035 929 K CA 0.529 56.820 56.287 0.007 0.000 0.982 929 K CB 0.102 32.602 32.500 0.000 0.000 0.795 929 K HN 0.277 nan 8.250 nan 0.000 0.491 930 G N 2.114 110.932 108.800 0.030 0.000 2.157 930 G HA2 -0.321 3.640 3.960 0.001 0.000 0.248 930 G HA3 -0.321 3.640 3.960 0.001 0.000 0.248 930 G C -0.135 174.795 174.900 0.050 0.000 0.979 930 G CA 0.310 45.438 45.100 0.045 0.000 0.650 930 G HN 0.490 nan 8.290 nan 0.000 0.529 931 E N 0.268 120.492 120.200 0.040 0.000 2.349 931 E HA 0.678 5.029 4.350 0.001 0.000 0.265 931 E C 0.633 177.253 176.600 0.035 0.000 1.064 931 E CA -0.688 55.738 56.400 0.042 0.000 0.886 931 E CB 0.549 30.267 29.700 0.031 0.000 1.036 931 E HN 0.231 nan 8.360 nan 0.000 0.413 932 R N 2.022 122.541 120.500 0.031 0.000 2.870 932 R HA 0.402 4.742 4.340 0.001 0.000 0.262 932 R C -0.735 175.487 176.300 -0.131 0.000 1.112 932 R CA -0.977 55.077 56.100 -0.076 0.000 0.976 932 R CB 0.153 30.458 30.300 0.008 0.000 1.261 932 R HN 0.566 nan 8.270 nan 0.000 0.453 933 L N 3.920 124.857 121.223 -0.476 0.000 2.456 933 L HA 0.212 4.553 4.340 0.001 0.000 0.272 933 L C -1.584 175.369 176.870 0.138 0.000 1.189 933 L CA -1.283 53.241 54.840 -0.528 0.000 0.846 933 L CB 0.332 41.593 42.059 -1.329 0.000 1.111 933 L HN 0.260 nan 8.230 nan 0.000 0.475 934 P HA -0.031 nan 4.420 nan 0.000 0.272 934 P C -1.121 176.319 177.300 0.233 0.000 1.223 934 P CA -0.539 62.707 63.100 0.243 0.000 0.784 934 P CB 0.688 32.489 31.700 0.169 0.000 0.923 935 Q N 2.659 122.244 119.800 -0.358 0.000 2.271 935 Q HA 0.148 4.488 4.340 0.001 0.000 0.273 935 Q C -1.990 173.861 176.000 -0.249 0.000 1.051 935 Q CA -1.460 53.842 55.803 -0.836 0.000 0.901 935 Q CB -0.172 27.896 28.738 -1.117 0.000 1.174 935 Q HN 0.294 nan 8.270 nan 0.000 0.385 936 P HA 0.034 nan 4.420 nan 0.000 0.271 936 P C -2.144 175.099 177.300 -0.095 0.000 1.216 936 P CA -1.107 61.910 63.100 -0.139 0.000 0.776 936 P CB 0.605 32.175 31.700 -0.217 0.000 0.881 937 P HA -0.197 nan 4.420 nan 0.000 0.216 937 P C 1.330 178.629 177.300 -0.002 0.000 1.157 937 P CA 1.701 64.785 63.100 -0.026 0.000 0.880 937 P CB -0.350 31.347 31.700 -0.005 0.000 0.791 938 I N -3.301 117.285 120.570 0.027 0.000 3.176 938 I HA 0.012 4.183 4.170 0.001 0.000 0.275 938 I C 0.443 176.582 176.117 0.036 0.000 1.298 938 I CA 0.278 61.609 61.300 0.052 0.000 1.445 938 I CB -1.018 37.051 38.000 0.116 0.000 1.075 938 I HN -0.212 nan 8.210 nan 0.000 0.482 939 C N 3.258 122.567 119.300 0.016 0.000 2.415 939 C HA 0.399 4.859 4.460 0.001 0.000 0.369 939 C C 1.410 176.430 174.990 0.051 0.000 1.279 939 C CA -0.385 58.661 59.018 0.046 0.000 1.886 939 C CB 0.075 27.851 27.740 0.061 0.000 2.468 939 C HN 0.579 nan 8.230 nan 0.000 0.553 940 T N 0.994 115.599 114.554 0.084 0.000 2.766 940 T HA 0.179 4.529 4.350 0.001 0.000 0.295 940 T C 1.322 176.088 174.700 0.110 0.000 1.024 940 T CA -0.522 61.625 62.100 0.078 0.000 1.018 940 T CB 0.603 69.526 68.868 0.092 0.000 1.002 940 T HN 0.621 nan 8.240 nan 0.000 0.532 941 I N 0.195 120.824 120.570 0.098 0.000 2.454 941 I HA -0.147 4.023 4.170 0.001 0.000 0.254 941 I C 1.436 177.619 176.117 0.111 0.000 1.156 941 I CA 1.603 62.980 61.300 0.128 0.000 1.433 941 I CB -0.354 37.701 38.000 0.092 0.000 1.082 941 I HN 0.678 nan 8.210 nan 0.000 0.432 942 D N 0.141 120.604 120.400 0.104 0.000 2.104 942 D HA -0.199 4.442 4.640 0.001 0.000 0.194 942 D C 2.226 178.514 176.300 -0.021 0.000 0.994 942 D CA 1.546 55.582 54.000 0.060 0.000 0.830 942 D CB -0.134 40.778 40.800 0.186 0.000 0.959 942 D HN 0.210 nan 8.370 nan 0.000 0.452 943 V N -0.127 119.813 119.914 0.043 0.000 2.323 943 V HA -0.230 3.891 4.120 0.001 0.000 0.244 943 V C 1.944 178.076 176.094 0.063 0.000 1.041 943 V CA 1.343 63.656 62.300 0.020 0.000 1.025 943 V CB -0.653 31.244 31.823 0.124 0.000 0.656 943 V HN 0.288 nan 8.190 nan 0.000 0.451 944 Y N 0.108 120.399 120.300 -0.015 0.000 2.181 944 Y HA -0.348 4.202 4.550 0.001 0.000 0.288 944 Y C 2.560 178.402 175.900 -0.097 0.000 1.146 944 Y CA 2.258 60.343 58.100 -0.025 0.000 1.164 944 Y CB -0.074 38.400 38.460 0.024 0.000 0.982 944 Y HN 0.273 nan 8.280 nan 0.000 0.515 945 M N 0.109 119.625 119.600 -0.140 0.000 2.267 945 M HA -0.216 4.265 4.480 0.001 0.000 0.263 945 M C 1.495 177.615 176.300 -0.300 0.000 1.063 945 M CA 1.525 56.682 55.300 -0.238 0.000 1.090 945 M CB -0.362 32.172 32.600 -0.109 0.000 1.392 945 M HN 0.322 nan 8.290 nan 0.000 0.422 946 I N -0.627 119.784 120.570 -0.265 0.000 2.202 946 I HA -0.273 3.897 4.170 0.001 0.000 0.242 946 I C 2.299 178.194 176.117 -0.369 0.000 1.091 946 I CA 1.512 62.652 61.300 -0.266 0.000 1.368 946 I CB -1.210 36.654 38.000 -0.227 0.000 1.058 946 I HN 0.422 nan 8.210 nan 0.000 0.410 947 M N 0.451 119.764 119.600 -0.478 0.000 2.065 947 M HA -0.195 4.286 4.480 0.001 0.000 0.259 947 M C 2.495 177.921 176.300 -1.456 0.000 1.071 947 M CA 1.695 56.421 55.300 -0.958 0.000 1.109 947 M CB -0.596 31.469 32.600 -0.892 0.000 1.313 947 M HN 0.004 nan 8.290 nan 0.000 0.408 948 V N 0.698 119.951 119.914 -1.102 0.000 2.317 948 V HA -0.337 3.783 4.120 0.001 0.000 0.251 948 V C 2.196 177.994 176.094 -0.493 0.000 1.065 948 V CA 1.984 63.856 62.300 -0.714 0.000 1.049 948 V CB -0.789 30.692 31.823 -0.569 0.000 0.651 948 V HN 0.461 nan 8.190 nan 0.000 0.450 949 K N -1.084 119.055 120.400 -0.434 0.000 2.147 949 K HA -0.166 4.155 4.320 0.001 0.000 0.205 949 K C 2.029 178.458 176.600 -0.285 0.000 1.049 949 K CA 1.619 57.738 56.287 -0.280 0.000 0.936 949 K CB -0.398 31.966 32.500 -0.227 0.000 0.722 949 K HN 0.477 nan 8.250 nan 0.000 0.446 950 C N -0.221 118.796 119.300 -0.471 0.000 2.472 950 C HA -0.026 4.434 4.460 0.001 0.000 0.278 950 C C 1.058 175.848 174.990 -0.333 0.000 1.447 950 C CA -0.116 58.669 59.018 -0.388 0.000 1.773 950 C CB -0.792 26.665 27.740 -0.472 0.000 1.793 950 C HN 0.566 nan 8.230 nan 0.000 0.544 951 W N -0.520 120.477 121.300 -0.505 0.000 2.966 951 W HA 0.402 5.063 4.660 0.001 0.000 0.406 951 W C 0.375 176.684 176.519 -0.349 0.000 1.027 951 W CA -1.151 55.619 57.345 -0.959 0.000 1.930 951 W CB -0.994 27.772 29.460 -1.157 0.000 1.144 951 W HN 0.158 nan 8.180 nan 0.000 0.626 952 M N 0.573 120.212 119.600 0.065 0.000 2.250 952 M HA 0.005 4.485 4.480 0.001 0.000 0.325 952 M C 1.442 177.896 176.300 0.258 0.000 1.084 952 M CA 0.487 55.857 55.300 0.117 0.000 1.161 952 M CB 0.823 33.456 32.600 0.055 0.000 1.481 952 M HN -0.043 nan 8.290 nan 0.000 0.449 953 I N 0.288 120.975 120.570 0.196 0.000 2.584 953 I HA -0.129 4.042 4.170 0.001 0.000 0.255 953 I C 0.627 176.808 176.117 0.107 0.000 1.145 953 I CA 0.549 61.956 61.300 0.177 0.000 1.462 953 I CB -0.033 38.033 38.000 0.110 0.000 1.102 953 I HN 0.641 nan 8.210 nan 0.000 0.433 954 D N 1.203 121.653 120.400 0.083 0.000 2.374 954 D HA 0.195 4.836 4.640 0.001 0.000 0.240 954 D C 1.207 177.546 176.300 0.065 0.000 1.229 954 D CA 0.202 54.235 54.000 0.055 0.000 0.895 954 D CB 1.226 42.049 40.800 0.038 0.000 1.046 954 D HN 0.208 nan 8.370 nan 0.000 0.498 955 A N 4.051 126.909 122.820 0.063 0.000 1.958 955 A HA -0.244 4.076 4.320 0.001 0.000 0.221 955 A C 1.689 179.301 177.584 0.048 0.000 1.178 955 A CA 1.586 53.665 52.037 0.070 0.000 0.642 955 A CB -0.218 18.809 19.000 0.045 0.000 0.816 955 A HN 0.574 nan 8.150 nan 0.000 0.453 956 D N -0.827 119.593 120.400 0.033 0.000 2.363 956 D HA 0.060 4.700 4.640 0.001 0.000 0.220 956 D C 1.704 178.009 176.300 0.008 0.000 0.994 956 D CA 0.877 54.890 54.000 0.021 0.000 0.890 956 D CB 0.047 40.860 40.800 0.021 0.000 0.906 956 D HN 0.368 nan 8.370 nan 0.000 0.530 957 S N -0.129 115.578 115.700 0.012 0.000 2.528 957 S HA 0.096 4.566 4.470 0.001 0.000 0.219 957 S C 0.891 175.479 174.600 -0.020 0.000 0.985 957 S CA -0.138 58.060 58.200 -0.003 0.000 0.914 957 S CB 0.588 63.791 63.200 0.006 0.000 0.776 957 S HN 0.210 nan 8.310 nan 0.000 0.526 958 R N 2.179 122.672 120.500 -0.011 0.000 2.679 958 R HA 0.259 4.599 4.340 0.001 0.000 0.269 958 R C -2.605 173.645 176.300 -0.084 0.000 1.076 958 R CA -1.530 54.544 56.100 -0.043 0.000 1.160 958 R CB -0.496 29.803 30.300 -0.001 0.000 1.054 958 R HN 0.124 nan 8.270 nan 0.000 0.507 959 P HA 0.083 nan 4.420 nan 0.000 0.274 959 P C -0.897 176.280 177.300 -0.206 0.000 1.237 959 P CA -0.200 62.812 63.100 -0.146 0.000 0.793 959 P CB 0.650 32.258 31.700 -0.153 0.000 0.977 960 K N 1.216 121.515 120.400 -0.168 0.000 2.143 960 K HA 0.213 4.533 4.320 0.001 0.000 0.272 960 K C 1.252 177.740 176.600 -0.187 0.000 1.001 960 K CA -0.597 55.584 56.287 -0.177 0.000 0.915 960 K CB 0.142 32.603 32.500 -0.064 0.000 1.047 960 K HN 0.304 nan 8.250 nan 0.000 0.458 961 F N 1.942 121.836 119.950 -0.094 0.000 2.115 961 F HA -0.266 4.262 4.527 0.001 0.000 0.300 961 F C 2.336 178.075 175.800 -0.101 0.000 1.092 961 F CA 1.826 59.736 58.000 -0.151 0.000 1.245 961 F CB -0.480 38.444 39.000 -0.126 0.000 0.995 961 F HN 0.604 nan 8.300 nan 0.000 0.481 962 R N 0.506 121.078 120.500 0.120 0.000 2.159 962 R HA -0.163 4.178 4.340 0.001 0.000 0.237 962 R C 1.680 177.995 176.300 0.025 0.000 1.131 962 R CA 1.909 58.046 56.100 0.062 0.000 0.982 962 R CB -0.905 29.420 30.300 0.041 0.000 0.868 962 R HN 0.329 nan 8.270 nan 0.000 0.453 963 E N 0.737 120.933 120.200 -0.006 0.000 2.112 963 E HA -0.051 4.299 4.350 0.001 0.000 0.190 963 E C 1.874 178.458 176.600 -0.026 0.000 0.979 963 E CA 0.481 56.861 56.400 -0.033 0.000 0.814 963 E CB 0.074 29.737 29.700 -0.062 0.000 0.762 963 E HN 0.142 nan 8.360 nan 0.000 0.460 964 L N 0.930 122.145 121.223 -0.015 0.000 2.131 964 L HA -0.164 4.176 4.340 0.001 0.000 0.210 964 L C 2.183 179.159 176.870 0.176 0.000 1.092 964 L CA 1.472 56.359 54.840 0.079 0.000 0.759 964 L CB -0.906 41.143 42.059 -0.016 0.000 0.903 964 L HN 0.222 nan 8.230 nan 0.000 0.435 965 I N -0.713 119.916 120.570 0.098 0.000 2.179 965 I HA -0.337 3.834 4.170 0.001 0.000 0.242 965 I C 2.460 178.617 176.117 0.067 0.000 1.088 965 I CA 1.326 62.680 61.300 0.091 0.000 1.357 965 I CB -0.192 37.839 38.000 0.051 0.000 1.051 965 I HN 0.149 nan 8.210 nan 0.000 0.409 966 I N 0.261 120.845 120.570 0.022 0.000 2.179 966 I HA -0.245 3.925 4.170 0.001 0.000 0.242 966 I C 2.641 178.726 176.117 -0.054 0.000 1.088 966 I CA 1.211 62.503 61.300 -0.014 0.000 1.357 966 I CB -0.426 37.558 38.000 -0.027 0.000 1.051 966 I HN 0.214 nan 8.210 nan 0.000 0.409 967 E N 0.732 120.873 120.200 -0.097 0.000 2.031 967 E HA -0.202 4.148 4.350 0.001 0.000 0.193 967 E C 2.161 178.578 176.600 -0.305 0.000 0.994 967 E CA 1.628 57.885 56.400 -0.238 0.000 0.800 967 E CB -0.512 28.986 29.700 -0.336 0.000 0.752 967 E HN 0.393 nan 8.360 nan 0.000 0.447 968 F N 1.006 120.901 119.950 -0.091 0.000 2.234 968 F HA -0.115 4.412 4.527 0.001 0.000 0.299 968 F C 2.788 178.531 175.800 -0.094 0.000 1.087 968 F CA 1.073 59.021 58.000 -0.087 0.000 1.340 968 F CB -0.463 38.533 39.000 -0.007 0.000 1.031 968 F HN -0.039 nan 8.300 nan 0.000 0.500 969 S N -0.212 115.535 115.700 0.078 0.000 2.383 969 S HA -0.156 4.314 4.470 0.001 0.000 0.227 969 S C 2.100 176.685 174.600 -0.024 0.000 1.026 969 S CA 1.171 59.385 58.200 0.024 0.000 0.981 969 S CB -0.143 63.066 63.200 0.015 0.000 0.818 969 S HN 0.321 nan 8.310 nan 0.000 0.472 970 K N 0.268 120.624 120.400 -0.073 0.000 2.057 970 K HA 0.016 4.336 4.320 0.001 0.000 0.206 970 K C 2.224 178.763 176.600 -0.102 0.000 1.050 970 K CA 1.484 57.719 56.287 -0.085 0.000 0.935 970 K CB -0.222 32.205 32.500 -0.121 0.000 0.715 970 K HN 0.412 nan 8.250 nan 0.000 0.439 971 M N 0.192 119.646 119.600 -0.243 0.000 2.175 971 M HA -0.105 4.375 4.480 0.001 0.000 0.264 971 M C 2.254 178.567 176.300 0.021 0.000 1.063 971 M CA 1.298 56.406 55.300 -0.321 0.000 1.119 971 M CB -0.169 32.087 32.600 -0.574 0.000 1.377 971 M HN 0.177 nan 8.290 nan 0.000 0.415 972 A N 0.160 122.986 122.820 0.011 0.000 2.125 972 A HA -0.130 4.190 4.320 0.001 0.000 0.219 972 A C 2.035 179.631 177.584 0.020 0.000 1.156 972 A CA 1.283 53.333 52.037 0.022 0.000 0.671 972 A CB -0.595 18.404 19.000 -0.001 0.000 0.794 972 A HN 0.448 nan 8.150 nan 0.000 0.459 973 R N -1.110 119.409 120.500 0.032 0.000 2.189 973 R HA -0.030 4.311 4.340 0.001 0.000 0.218 973 R C -0.142 176.192 176.300 0.056 0.000 1.074 973 R CA 1.135 57.254 56.100 0.032 0.000 0.991 973 R CB 0.126 30.444 30.300 0.029 0.000 0.883 973 R HN 0.361 nan 8.270 nan 0.000 0.457 974 D N -1.121 119.348 120.400 0.115 0.000 2.846 974 D HA 0.155 4.795 4.640 0.001 0.000 0.279 974 D C -2.168 174.222 176.300 0.150 0.000 1.222 974 D CA -2.062 52.001 54.000 0.104 0.000 0.769 974 D CB 1.010 41.866 40.800 0.095 0.000 1.299 974 D HN -0.204 nan 8.370 nan 0.000 0.537 975 P HA -0.204 nan 4.420 nan 0.000 0.216 975 P C 1.289 178.637 177.300 0.080 0.000 1.157 975 P CA 1.357 64.526 63.100 0.116 0.000 0.880 975 P CB 0.252 31.977 31.700 0.041 0.000 0.791 976 Q N -1.066 118.746 119.800 0.020 0.000 2.364 976 Q HA -0.141 4.199 4.340 0.001 0.000 0.209 976 Q C 2.223 178.176 176.000 -0.080 0.000 0.977 976 Q CA 0.737 56.532 55.803 -0.014 0.000 0.885 976 Q CB -0.389 28.339 28.738 -0.017 0.000 0.941 976 Q HN 0.330 nan 8.270 nan 0.000 0.464 977 R N -0.398 119.997 120.500 -0.175 0.000 2.240 977 R HA -0.065 4.275 4.340 0.001 0.000 0.203 977 R C 0.658 176.582 176.300 -0.626 0.000 1.011 977 R CA 0.761 56.600 56.100 -0.435 0.000 1.007 977 R CB 0.337 30.258 30.300 -0.631 0.000 0.911 977 R HN 0.251 nan 8.270 nan 0.000 0.468 978 Y N -0.945 119.355 120.300 -0.000 0.000 2.430 978 Y HA 0.335 4.885 4.550 0.001 0.000 0.254 978 Y C 0.027 175.938 175.900 0.017 0.000 1.088 978 Y CA -0.394 57.707 58.100 0.003 0.000 1.267 978 Y CB 1.056 39.513 38.460 -0.004 0.000 1.204 978 Y HN -0.144 nan 8.280 nan 0.000 0.515 979 L N 0.978 122.278 121.223 0.129 0.000 2.409 979 L HA 0.530 4.871 4.340 0.001 0.000 0.272 979 L C -1.254 175.649 176.870 0.056 0.000 0.980 979 L CA -0.960 53.936 54.840 0.092 0.000 0.826 979 L CB 2.567 44.682 42.059 0.093 0.000 1.268 979 L HN -0.326 nan 8.230 nan 0.000 0.407 980 V N 5.143 125.085 119.914 0.047 0.000 2.311 980 V HA 0.449 4.569 4.120 0.001 0.000 0.275 980 V C -0.022 176.102 176.094 0.050 0.000 1.022 980 V CA -0.115 62.204 62.300 0.031 0.000 0.830 980 V CB 1.261 33.092 31.823 0.013 0.000 1.012 980 V HN 0.496 nan 8.190 nan 0.000 0.452 981 I N 4.074 124.675 120.570 0.053 0.000 2.466 981 I HA 0.348 4.519 4.170 0.001 0.000 0.289 981 I C 0.173 176.307 176.117 0.028 0.000 1.026 981 I CA -0.546 60.792 61.300 0.063 0.000 1.078 981 I CB 2.141 40.209 38.000 0.114 0.000 1.249 981 I HN 0.532 nan 8.210 nan 0.000 0.429 982 Q N 4.322 124.126 119.800 0.006 0.000 2.274 982 Q HA 0.187 4.527 4.340 0.001 0.000 0.280 982 Q C 1.139 177.133 176.000 -0.010 0.000 1.047 982 Q CA 0.922 56.720 55.803 -0.008 0.000 0.907 982 Q CB 0.504 29.229 28.738 -0.023 0.000 1.171 982 Q HN 1.042 nan 8.270 nan 0.000 0.381 983 G N 3.111 111.909 108.800 -0.003 0.000 2.162 983 G HA2 -0.321 3.639 3.960 0.001 0.000 0.260 983 G HA3 -0.321 3.639 3.960 0.001 0.000 0.260 983 G C 0.663 175.572 174.900 0.015 0.000 0.976 983 G CA 0.310 45.411 45.100 0.001 0.000 0.655 983 G HN 0.801 nan 8.290 nan 0.000 0.533 984 D N 0.763 121.176 120.400 0.023 0.000 2.200 984 D HA -0.148 4.493 4.640 0.001 0.000 0.192 984 D C 2.142 178.468 176.300 0.043 0.000 1.008 984 D CA 2.082 56.106 54.000 0.039 0.000 0.872 984 D CB -0.003 40.820 40.800 0.038 0.000 0.923 984 D HN 0.666 nan 8.370 nan 0.000 0.447 985 E N -0.148 120.070 120.200 0.031 0.000 2.047 985 E HA -0.059 4.292 4.350 0.001 0.000 0.191 985 E C 1.419 178.043 176.600 0.040 0.000 0.987 985 E CA 0.744 57.164 56.400 0.032 0.000 0.799 985 E CB -0.277 29.434 29.700 0.019 0.000 0.752 985 E HN 0.321 nan 8.360 nan 0.000 0.449 986 R N 0.678 121.197 120.500 0.033 0.000 4.624 986 R HA 0.214 4.554 4.340 0.001 0.000 0.214 986 R C -0.181 176.151 176.300 0.054 0.000 2.026 986 R CA 0.226 56.348 56.100 0.036 0.000 1.676 986 R CB -0.601 29.712 30.300 0.021 0.000 1.291 986 R HN 0.139 nan 8.270 nan 0.000 0.739 987 M N 0.073 119.721 119.600 0.079 0.000 2.395 987 M HA 0.282 4.763 4.480 0.001 0.000 0.307 987 M C -1.015 175.389 176.300 0.173 0.000 1.091 987 M CA -0.990 54.369 55.300 0.098 0.000 0.919 987 M CB 2.302 34.947 32.600 0.075 0.000 1.662 987 M HN 0.111 nan 8.290 nan 0.000 0.440 988 H N 2.685 121.778 119.070 0.038 0.000 2.759 988 H HA 0.724 5.280 4.556 0.001 0.000 0.354 988 H C -2.199 173.136 175.328 0.011 0.000 1.074 988 H CA -0.367 55.710 56.048 0.049 0.000 1.226 988 H CB 1.392 31.185 29.762 0.052 0.000 1.648 988 H HN 0.661 nan 8.280 nan 0.000 0.529 989 L N 6.156 127.051 121.223 -0.547 0.000 2.354 989 L HA 0.519 4.859 4.340 0.001 0.000 0.269 989 L C -1.945 174.589 176.870 -0.559 0.000 1.005 989 L CA -2.091 52.439 54.840 -0.516 0.000 0.819 989 L CB 2.176 43.888 42.059 -0.578 0.000 1.311 989 L HN 0.602 nan 8.230 nan 0.000 0.423 1006 D N 4.432 124.833 120.400 0.002 0.000 2.316 1006 D HA 0.170 4.810 4.640 0.001 0.000 0.245 1006 D C -0.001 176.298 176.300 -0.002 0.000 1.171 1006 D CA -0.144 53.856 54.000 0.000 0.000 0.856 1006 D CB 0.837 41.636 40.800 -0.002 0.000 1.090 1006 D HN 0.382 nan 8.370 nan 0.000 0.476 1007 M N 3.201 122.801 119.600 0.000 0.000 2.869 1007 M HA 0.083 4.564 4.480 0.001 0.000 0.353 1007 M C 0.475 176.774 176.300 -0.002 0.000 1.224 1007 M CA -0.455 54.844 55.300 -0.002 0.000 0.917 1007 M CB 0.285 32.887 32.600 0.003 0.000 1.322 1007 M HN 0.212 nan 8.290 nan 0.000 0.516 1008 D N 1.679 122.076 120.400 -0.004 0.000 2.117 1008 D HA -0.119 4.522 4.640 0.001 0.000 0.197 1008 D C 1.004 177.300 176.300 -0.008 0.000 0.987 1008 D CA 1.428 55.427 54.000 -0.003 0.000 0.829 1008 D CB 0.407 41.205 40.800 -0.004 0.000 0.961 1008 D HN 0.312 nan 8.370 nan 0.000 0.460 1009 D N -0.220 120.170 120.400 -0.017 0.000 2.328 1009 D HA 0.025 4.666 4.640 0.001 0.000 0.221 1009 D C -0.063 176.215 176.300 -0.037 0.000 1.072 1009 D CA -0.021 53.963 54.000 -0.027 0.000 0.850 1009 D CB 0.713 41.490 40.800 -0.038 0.000 0.922 1009 D HN 0.012 nan 8.370 nan 0.000 0.516 1010 V N 1.484 121.382 119.914 -0.026 0.000 2.585 1010 V HA 0.047 4.167 4.120 0.001 0.000 0.296 1010 V C 0.448 176.532 176.094 -0.017 0.000 1.035 1010 V CA 0.136 62.420 62.300 -0.027 0.000 1.084 1010 V CB 1.454 33.270 31.823 -0.010 0.000 0.953 1010 V HN -0.145 nan 8.190 nan 0.000 0.483 1011 V N 3.778 123.676 119.914 -0.027 0.000 2.760 1011 V HA 0.317 4.437 4.120 0.001 0.000 0.309 1011 V C -0.381 175.720 176.094 0.012 0.000 1.077 1011 V CA -1.010 61.292 62.300 0.002 0.000 0.910 1011 V CB 2.104 33.935 31.823 0.013 0.000 1.008 1011 V HN 0.922 nan 8.190 nan 0.000 0.424 1012 D N 2.572 122.995 120.400 0.038 0.000 2.372 1012 D HA 0.448 5.089 4.640 0.001 0.000 0.243 1012 D C 1.249 177.596 176.300 0.078 0.000 1.121 1012 D CA 0.524 54.552 54.000 0.046 0.000 0.898 1012 D CB 1.869 42.696 40.800 0.045 0.000 1.202 1012 D HN 0.721 nan 8.370 nan 0.000 0.428 1013 A N 2.939 125.809 122.820 0.085 0.000 1.978 1013 A HA -0.205 4.115 4.320 0.001 0.000 0.220 1013 A C 1.654 179.317 177.584 0.131 0.000 1.170 1013 A CA 1.494 53.619 52.037 0.146 0.000 0.636 1013 A CB -0.403 18.671 19.000 0.122 0.000 0.810 1013 A HN 0.719 nan 8.150 nan 0.000 0.448 1014 D N -0.569 119.873 120.400 0.071 0.000 2.310 1014 D HA -0.056 4.584 4.640 0.001 0.000 0.212 1014 D C 1.138 177.473 176.300 0.057 0.000 0.965 1014 D CA 1.080 55.109 54.000 0.048 0.000 0.879 1014 D CB -0.060 40.757 40.800 0.029 0.000 0.921 1014 D HN 0.512 nan 8.370 nan 0.000 0.510 1015 E N -1.044 119.207 120.200 0.085 0.000 2.498 1015 E HA 0.055 4.405 4.350 0.001 0.000 0.203 1015 E C -0.385 176.282 176.600 0.112 0.000 1.013 1015 E CA -0.228 56.217 56.400 0.076 0.000 0.927 1015 E CB 0.161 29.901 29.700 0.068 0.000 1.012 1015 E HN 0.266 nan 8.360 nan 0.000 0.482 1016 Y N 1.029 121.334 120.300 0.007 0.000 2.717 1016 Y HA 0.377 4.927 4.550 0.001 0.000 0.329 1016 Y C -1.130 174.783 175.900 0.022 0.000 1.017 1016 Y CA -1.065 57.037 58.100 0.004 0.000 1.275 1016 Y CB 0.086 38.548 38.460 0.004 0.000 1.109 1016 Y HN -0.174 nan 8.280 nan 0.000 0.511 1017 L N 7.050 128.089 121.223 -0.307 0.000 2.334 1017 L HA 0.513 4.853 4.340 0.001 0.000 0.275 1017 L C 0.306 176.968 176.870 -0.347 0.000 1.036 1017 L CA -0.731 53.963 54.840 -0.244 0.000 0.807 1017 L CB 1.122 43.106 42.059 -0.125 0.000 1.231 1017 L HN 0.705 nan 8.230 nan 0.000 0.438 1018 I N -0.949 119.500 120.570 -0.200 0.000 5.504 1018 I HA -0.306 3.864 4.170 0.001 0.000 0.128 1018 I C -1.812 174.196 176.117 -0.181 0.000 1.242 1018 I CA -0.955 60.261 61.300 -0.140 0.000 2.596 1018 I CB -2.189 35.754 38.000 -0.096 0.000 2.176 1018 I HN 0.505 nan 8.210 nan 0.000 0.313 1019 P HA 0.000 nan 4.420 nan 0.000 0.216 1019 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 1019 P CB 0.000 31.679 31.700 -0.035 0.000 0.726