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 1vpr_1_A DATA FIRST_RESID 868 DATA SEQUENCE EKGFEAGDNK LGGALNAKHV EKYGDNFKNG XHKPEFHEDG LHKPXEVGGK DATA SEQUENCE KFESGFHYLL ECHELGGKNA SGGYGGPLCE DPYGSEVQAX TEKLLKEADS DATA SEQUENCE DRTLCFNNFQ DPCPQLTKEQ VAXCKGFDYG DKTLKLPCGP LPWPAGLPEP DATA SEQUENCE GYVPKTNPLH GRWITVSGGQ AAFIKEAIKS GMLGAAEANK IVADTDHHQT DATA SEQUENCE GGXYLRINQF GDVCTVDASV AKFARAKRTW KSGHYFYEPL VSGGNLLGVW DATA SEQUENCE VLPEEYRKIG FFWEXESGRC FRIERRAFPV GPYTFXRQAT EVGGKISFVF DATA SEQUENCE YVKVSNDPES DPIPLQSRDY TALAGRDNAP TNLGKPYPTL AKDLDYPKKR DATA SEQUENCE D 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 868 E HA 0.000 nan 4.350 nan 0.000 0.291 868 E C 0.000 176.706 176.600 0.176 0.000 1.382 868 E CA 0.000 56.452 56.400 0.087 0.000 0.976 868 E CB 0.000 29.736 29.700 0.060 0.000 0.812 869 K N -1.292 119.202 120.400 0.158 0.000 3.160 869 K HA 0.191 4.511 4.320 0.000 0.000 0.280 869 K C 2.182 178.857 176.600 0.126 0.000 1.154 869 K CA 2.199 58.623 56.287 0.228 0.000 0.822 869 K CB -2.657 30.079 32.500 0.393 0.000 1.239 869 K HN 2.711 nan 8.250 nan 0.000 0.489 870 G N -2.750 106.053 108.800 0.005 0.000 2.162 870 G HA2 -0.157 3.803 3.960 0.000 0.000 0.260 870 G HA3 -0.157 3.803 3.960 0.000 0.000 0.260 870 G C 0.424 175.145 174.900 -0.299 0.000 0.976 870 G CA 0.674 45.675 45.100 -0.165 0.000 0.655 870 G HN 1.332 nan 8.290 nan 0.000 0.533 871 F N 0.039 120.016 119.950 0.045 0.000 2.377 871 F HA 0.670 5.197 4.527 0.000 0.000 0.335 871 F C 0.930 176.734 175.800 0.008 0.000 1.099 871 F CA -0.699 57.325 58.000 0.039 0.000 1.072 871 F CB 0.456 39.476 39.000 0.032 0.000 1.417 871 F HN 0.033 nan 8.300 nan 0.000 0.495 872 E N 0.880 121.212 120.200 0.220 0.000 2.413 872 E HA 0.322 4.672 4.350 0.000 0.000 0.263 872 E C -0.718 175.910 176.600 0.048 0.000 1.015 872 E CA -0.150 56.306 56.400 0.095 0.000 0.916 872 E CB 0.620 30.367 29.700 0.078 0.000 0.947 872 E HN 0.598 nan 8.360 nan 0.000 0.440 873 A N 3.393 126.227 122.820 0.023 0.000 2.488 873 A HA 0.573 4.893 4.320 0.000 0.000 0.249 873 A C 0.482 178.053 177.584 -0.022 0.000 1.083 873 A CA 0.654 52.692 52.037 0.003 0.000 0.768 873 A CB -0.126 18.875 19.000 0.001 0.000 1.017 873 A HN 0.818 nan 8.150 nan 0.000 0.496 874 G N 1.609 110.384 108.800 -0.041 0.000 2.329 874 G HA2 0.407 4.367 3.960 0.000 0.000 0.308 874 G HA3 0.407 4.367 3.960 0.000 0.000 0.308 874 G C -0.833 174.012 174.900 -0.092 0.000 1.587 874 G CA 0.067 45.131 45.100 -0.059 0.000 0.978 874 G HN 0.900 nan 8.290 nan 0.000 0.685 875 D N -0.733 119.624 120.400 -0.071 0.000 2.527 875 D HA 0.113 4.753 4.640 0.000 0.000 0.224 875 D C 0.534 176.809 176.300 -0.042 0.000 1.217 875 D CA -0.615 53.343 54.000 -0.070 0.000 0.819 875 D CB 0.221 40.996 40.800 -0.042 0.000 1.061 875 D HN 0.338 nan 8.370 nan 0.000 0.515 876 N N 1.872 120.557 118.700 -0.024 0.000 2.414 876 N HA -0.032 4.708 4.740 0.000 0.000 0.268 876 N C 0.647 176.233 175.510 0.126 0.000 1.286 876 N CA 0.336 53.406 53.050 0.033 0.000 0.896 876 N CB 0.762 39.273 38.487 0.039 0.000 1.093 876 N HN 0.153 nan 8.380 nan 0.000 0.480 877 K N 3.152 123.594 120.400 0.071 0.000 2.305 877 K HA 0.066 4.387 4.320 0.000 0.000 0.199 877 K C 1.429 178.029 176.600 0.001 0.000 1.047 877 K CA 0.653 56.987 56.287 0.078 0.000 0.976 877 K CB 0.291 32.800 32.500 0.016 0.000 0.765 877 K HN 0.496 nan 8.250 nan 0.000 0.474 878 L N -0.402 120.808 121.223 -0.022 0.000 2.209 878 L HA 0.035 4.376 4.340 0.000 0.000 0.207 878 L C 1.311 178.089 176.870 -0.153 0.000 1.094 878 L CA 0.645 55.435 54.840 -0.084 0.000 0.790 878 L CB 0.041 42.061 42.059 -0.066 0.000 0.932 878 L HN 0.257 nan 8.230 nan 0.000 0.447 879 G N -2.105 106.631 108.800 -0.106 0.000 2.529 879 G HA2 0.479 4.440 3.960 0.000 0.000 0.238 879 G HA3 0.479 4.440 3.960 0.000 0.000 0.238 879 G C -0.547 174.355 174.900 0.004 0.000 1.207 879 G CA -0.032 44.968 45.100 -0.168 0.000 0.928 879 G HN 0.327 nan 8.290 nan 0.000 0.495 880 G N -1.288 107.486 108.800 -0.043 0.000 2.757 880 G HA2 0.423 4.383 3.960 0.000 0.000 0.638 880 G HA3 0.423 4.383 3.960 0.000 0.000 0.638 880 G C 0.441 175.378 174.900 0.061 0.000 1.344 880 G CA 0.575 45.683 45.100 0.013 0.000 0.855 880 G HN 2.297 nan 8.290 nan 0.000 0.537 881 A N -0.553 122.292 122.820 0.042 0.000 2.466 881 A HA 0.554 4.874 4.320 0.000 0.000 0.238 881 A C 0.924 178.578 177.584 0.117 0.000 1.074 881 A CA 0.583 52.658 52.037 0.063 0.000 0.774 881 A CB 0.516 19.553 19.000 0.062 0.000 1.015 881 A HN 2.224 nan 8.150 nan 0.000 0.498 882 L N 2.425 123.747 121.223 0.165 0.000 2.667 882 L HA 0.099 4.439 4.340 0.000 0.000 0.278 882 L C 0.240 177.094 176.870 -0.027 0.000 1.217 882 L CA 0.918 55.864 54.840 0.176 0.000 0.935 882 L CB -0.858 41.341 42.059 0.234 0.000 1.193 882 L HN 0.948 nan 8.230 nan 0.000 0.493 883 N N 3.177 121.626 118.700 -0.418 0.000 2.509 883 N HA 0.620 5.360 4.740 0.000 0.000 0.280 883 N C 0.341 175.594 175.510 -0.429 0.000 1.306 883 N CA -0.324 52.509 53.050 -0.362 0.000 0.782 883 N CB 0.885 39.118 38.487 -0.422 0.000 1.493 883 N HN 0.388 nan 8.380 nan 0.000 0.498 884 A N -0.207 122.481 122.820 -0.219 0.000 1.948 884 A HA -0.126 4.195 4.320 0.000 0.000 0.220 884 A C 2.214 179.675 177.584 -0.205 0.000 1.177 884 A CA 2.751 54.676 52.037 -0.186 0.000 0.636 884 A CB -1.584 17.414 19.000 -0.002 0.000 0.815 884 A HN 0.917 nan 8.150 nan 0.000 0.449 885 K N -0.449 119.830 120.400 -0.202 0.000 2.147 885 K HA -0.173 4.148 4.320 0.000 0.000 0.205 885 K C 1.718 178.270 176.600 -0.079 0.000 1.049 885 K CA 1.697 57.907 56.287 -0.129 0.000 0.936 885 K CB -1.271 31.171 32.500 -0.097 0.000 0.722 885 K HN 0.900 nan 8.250 nan 0.000 0.446 886 H N -0.464 118.480 119.070 -0.209 0.000 2.423 886 H HA -0.020 4.537 4.556 0.000 0.000 0.297 886 H C 1.772 176.914 175.328 -0.310 0.000 1.075 886 H CA 1.309 57.217 56.048 -0.232 0.000 1.342 886 H CB 0.348 29.969 29.762 -0.235 0.000 1.395 886 H HN 0.379 nan 8.280 nan 0.000 0.530 887 V N -2.624 117.108 119.914 -0.303 0.000 3.176 887 V HA 0.311 4.431 4.120 0.000 0.000 0.332 887 V C 1.520 177.469 176.094 -0.240 0.000 1.414 887 V CA 0.702 62.751 62.300 -0.420 0.000 1.133 887 V CB 0.105 31.240 31.823 -1.147 0.000 1.088 887 V HN 0.397 nan 8.190 nan 0.000 0.473 888 E N 2.663 122.747 120.200 -0.193 0.000 2.153 888 E HA -0.229 4.122 4.350 0.000 0.000 0.194 888 E C 2.041 178.572 176.600 -0.114 0.000 0.988 888 E CA 1.703 58.042 56.400 -0.102 0.000 0.811 888 E CB -0.494 29.155 29.700 -0.085 0.000 0.746 888 E HN 0.959 nan 8.360 nan 0.000 0.466 889 K N -0.908 119.331 120.400 -0.268 0.000 2.442 889 K HA -0.084 4.236 4.320 0.000 0.000 0.198 889 K C 0.404 176.838 176.600 -0.277 0.000 1.042 889 K CA 1.004 57.093 56.287 -0.328 0.000 0.958 889 K CB -0.302 31.901 32.500 -0.496 0.000 0.766 889 K HN 0.537 nan 8.250 nan 0.000 0.474 890 Y N 1.996 122.367 120.300 0.119 0.000 2.882 890 Y HA 0.216 4.767 4.550 0.000 0.000 0.361 890 Y C 1.496 177.528 175.900 0.219 0.000 1.058 890 Y CA -0.332 57.913 58.100 0.242 0.000 1.575 890 Y CB 0.093 38.798 38.460 0.408 0.000 1.383 890 Y HN 0.322 nan 8.280 nan 0.000 0.515 891 G N 1.220 110.156 108.800 0.227 0.000 2.661 891 G HA2 -0.484 3.477 3.960 0.000 0.000 0.327 891 G HA3 -0.484 3.477 3.960 0.000 0.000 0.327 891 G C 0.473 175.492 174.900 0.199 0.000 1.320 891 G CA 1.115 46.317 45.100 0.170 0.000 0.997 891 G HN 0.534 nan 8.290 nan 0.000 0.543 892 D N 0.683 121.179 120.400 0.160 0.000 2.336 892 D HA 0.193 4.834 4.640 0.000 0.000 0.228 892 D C 1.976 178.378 176.300 0.170 0.000 1.120 892 D CA 0.324 54.417 54.000 0.155 0.000 0.839 892 D CB -0.212 40.644 40.800 0.094 0.000 0.932 892 D HN 0.277 nan 8.370 nan 0.000 0.509 893 N N -0.391 118.447 118.700 0.229 0.000 2.289 893 N HA -0.058 4.683 4.740 0.000 0.000 0.184 893 N C -0.463 175.084 175.510 0.062 0.000 1.016 893 N CA 0.704 53.838 53.050 0.139 0.000 0.872 893 N CB 0.068 38.676 38.487 0.202 0.000 0.973 893 N HN 0.215 nan 8.380 nan 0.000 0.433 894 F N 1.060 121.161 119.950 0.251 0.000 2.426 894 F HA 0.410 4.938 4.527 0.000 0.000 0.348 894 F C 0.393 176.415 175.800 0.370 0.000 1.124 894 F CA -0.984 57.211 58.000 0.325 0.000 1.008 894 F CB 1.410 40.492 39.000 0.138 0.000 1.139 894 F HN -0.210 nan 8.300 nan 0.000 0.452 895 K N 2.129 122.828 120.400 0.498 0.000 2.578 895 K HA 0.282 4.602 4.320 0.000 0.000 0.269 895 K C -0.555 176.126 176.600 0.134 0.000 0.941 895 K CA -0.847 55.635 56.287 0.325 0.000 0.847 895 K CB 0.880 33.497 32.500 0.194 0.000 1.397 895 K HN 0.765 nan 8.250 nan 0.000 0.422 896 N N 1.016 119.740 118.700 0.040 0.000 2.708 896 N HA -0.221 4.520 4.740 0.000 0.000 0.249 896 N C 0.386 175.742 175.510 -0.256 0.000 1.097 896 N CA 1.164 54.166 53.050 -0.079 0.000 0.710 896 N CB -1.016 37.461 38.487 -0.017 0.000 1.032 896 N HN 1.271 nan 8.380 nan 0.000 0.551 900 K N 5.322 125.568 120.400 -0.256 0.000 2.592 900 K HA 0.401 4.721 4.320 0.000 0.000 0.212 900 K C -3.276 173.117 176.600 -0.345 0.000 1.013 900 K CA -1.413 54.704 56.287 -0.283 0.000 1.034 900 K CB 0.993 33.417 32.500 -0.126 0.000 1.292 900 K HN 0.431 nan 8.250 nan 0.000 0.521 901 P HA 0.616 nan 4.420 nan 0.000 0.283 901 P C -0.485 176.393 177.300 -0.704 0.000 1.271 901 P CA -0.135 62.573 63.100 -0.653 0.000 0.841 901 P CB 1.476 32.648 31.700 -0.881 0.000 1.122 902 E N 1.691 121.492 120.200 -0.664 0.000 2.102 902 E HA 0.465 4.815 4.350 0.000 0.000 0.263 902 E C -1.299 174.994 176.600 -0.512 0.000 0.894 902 E CA -0.780 55.342 56.400 -0.463 0.000 0.746 902 E CB 0.050 29.601 29.700 -0.249 0.000 1.129 902 E HN 0.395 nan 8.360 nan 0.000 0.416 903 F N 0.869 120.721 119.950 -0.163 0.000 2.394 903 F HA 0.524 5.051 4.527 0.000 0.000 0.340 903 F C 1.722 177.459 175.800 -0.105 0.000 1.105 903 F CA -0.358 57.551 58.000 -0.153 0.000 1.124 903 F CB 0.970 39.877 39.000 -0.156 0.000 1.145 903 F HN 0.857 nan 8.300 nan 0.000 0.505 904 H N 1.161 120.288 119.070 0.095 0.000 3.190 904 H HA 0.211 4.767 4.556 0.000 0.000 0.308 904 H C 1.341 176.694 175.328 0.041 0.000 0.972 904 H CA 0.278 56.345 56.048 0.031 0.000 1.349 904 H CB -0.434 29.324 29.762 -0.007 0.000 1.267 904 H HN 0.955 nan 8.280 nan 0.000 0.584 905 E N 1.753 121.966 120.200 0.022 0.000 2.136 905 E HA -0.273 4.077 4.350 0.000 0.000 0.202 905 E C 2.290 178.916 176.600 0.044 0.000 1.019 905 E CA 3.303 59.720 56.400 0.028 0.000 0.819 905 E CB -1.672 28.038 29.700 0.017 0.000 0.739 905 E HN 1.173 nan 8.360 nan 0.000 0.458 906 D N -0.606 119.820 120.400 0.044 0.000 2.078 906 D HA 0.353 4.993 4.640 0.000 0.000 0.193 906 D C 1.430 177.844 176.300 0.190 0.000 0.990 906 D CA 2.540 56.602 54.000 0.102 0.000 0.827 906 D CB -0.241 40.600 40.800 0.068 0.000 0.975 906 D HN 1.251 nan 8.370 nan 0.000 0.451 907 G N -2.565 106.337 108.800 0.169 0.000 2.320 907 G HA2 0.371 4.331 3.960 0.000 0.000 0.296 907 G HA3 0.371 4.331 3.960 0.000 0.000 0.296 907 G C -0.279 174.681 174.900 0.100 0.000 1.306 907 G CA -0.061 45.155 45.100 0.193 0.000 0.836 907 G HN 0.383 nan 8.290 nan 0.000 0.517 908 L N 0.476 121.614 121.223 -0.142 0.000 2.465 908 L HA 0.121 4.461 4.340 0.000 0.000 0.224 908 L C 2.450 179.233 176.870 -0.144 0.000 1.145 908 L CA 2.080 56.634 54.840 -0.477 0.000 0.834 908 L CB -0.951 40.310 42.059 -1.329 0.000 0.944 908 L HN 0.784 nan 8.230 nan 0.000 0.451 909 H N -2.130 116.924 119.070 -0.026 0.000 2.462 909 H HA 0.172 4.728 4.556 0.000 0.000 0.292 909 H C 1.231 176.636 175.328 0.130 0.000 1.049 909 H CA 0.595 56.754 56.048 0.184 0.000 1.334 909 H CB -0.289 29.579 29.762 0.177 0.000 1.404 909 H HN 0.202 nan 8.280 nan 0.000 0.544 910 K N 2.717 122.933 120.400 -0.308 0.000 2.185 910 K HA 0.297 4.617 4.320 0.000 0.000 0.271 910 K C -2.385 174.195 176.600 -0.034 0.000 1.013 910 K CA -1.885 54.255 56.287 -0.246 0.000 0.943 910 K CB -0.219 32.084 32.500 -0.328 0.000 0.998 910 K HN 0.230 nan 8.250 nan 0.000 0.468 914 V N 3.030 123.103 119.914 0.265 0.000 2.444 914 V HA 0.555 4.675 4.120 0.000 0.000 0.294 914 V C 0.884 177.129 176.094 0.252 0.000 1.022 914 V CA 0.040 62.476 62.300 0.226 0.000 0.850 914 V CB 1.374 33.394 31.823 0.328 0.000 0.992 914 V HN 1.016 nan 8.190 nan 0.000 0.426 915 G N 3.596 112.492 108.800 0.160 0.000 2.424 915 G HA2 0.076 4.036 3.960 0.000 0.000 0.294 915 G HA3 0.076 4.036 3.960 0.000 0.000 0.294 915 G C 1.279 176.237 174.900 0.097 0.000 0.939 915 G CA 1.198 46.371 45.100 0.122 0.000 1.143 915 G HN 2.215 nan 8.290 nan 0.000 0.507 916 G N -1.515 107.334 108.800 0.081 0.000 2.420 916 G HA2 0.219 4.179 3.960 0.000 0.000 0.221 916 G HA3 0.219 4.179 3.960 0.000 0.000 0.221 916 G C 0.844 175.768 174.900 0.039 0.000 1.117 916 G CA 1.329 46.458 45.100 0.049 0.000 0.657 916 G HN 2.108 nan 8.290 nan 0.000 0.512 917 K N 0.957 121.395 120.400 0.063 0.000 2.339 917 K HA 0.786 5.106 4.320 0.000 0.000 0.286 917 K C 0.181 176.758 176.600 -0.039 0.000 1.050 917 K CA 1.182 57.445 56.287 -0.039 0.000 0.956 917 K CB 0.144 32.596 32.500 -0.082 0.000 0.990 917 K HN 1.746 nan 8.250 nan 0.000 0.475 918 K N 1.891 122.219 120.400 -0.119 0.000 2.143 918 K HA 0.793 5.113 4.320 0.000 0.000 0.272 918 K C -0.911 175.572 176.600 -0.194 0.000 1.001 918 K CA -0.497 55.773 56.287 -0.027 0.000 0.915 918 K CB 0.506 32.996 32.500 -0.015 0.000 1.047 918 K HN 0.551 nan 8.250 nan 0.000 0.458 919 F N 0.929 120.921 119.950 0.070 0.000 2.469 919 F HA 0.288 4.815 4.527 0.000 0.000 0.332 919 F C 1.721 177.526 175.800 0.008 0.000 1.103 919 F CA -0.831 57.227 58.000 0.095 0.000 0.979 919 F CB 2.416 41.543 39.000 0.212 0.000 1.137 919 F HN 0.931 nan 8.300 nan 0.000 0.463 920 E N 1.217 121.406 120.200 -0.018 0.000 2.130 920 E HA -0.174 4.176 4.350 0.000 0.000 0.196 920 E C 0.160 176.751 176.600 -0.014 0.000 0.998 920 E CA 1.432 57.722 56.400 -0.183 0.000 0.806 920 E CB 0.296 29.615 29.700 -0.635 0.000 0.738 920 E HN 0.618 nan 8.360 nan 0.000 0.459 921 S N -3.870 111.938 115.700 0.180 0.000 2.615 921 S HA 0.445 4.915 4.470 0.000 0.000 0.269 921 S C 0.838 175.664 174.600 0.376 0.000 1.161 921 S CA -0.501 57.893 58.200 0.322 0.000 0.817 921 S CB 0.976 64.465 63.200 0.482 0.000 1.131 921 S HN 0.035 nan 8.310 nan 0.000 0.467 922 G N 0.152 109.070 108.800 0.196 0.000 2.432 922 G HA2 0.007 3.967 3.960 0.000 0.000 0.219 922 G HA3 0.007 3.967 3.960 0.000 0.000 0.219 922 G C 0.887 175.846 174.900 0.099 0.000 1.135 922 G CA 0.481 45.664 45.100 0.139 0.000 0.767 922 G HN 0.603 nan 8.290 nan 0.000 0.550 923 F N 0.342 120.393 119.950 0.170 0.000 2.171 923 F HA -0.023 4.504 4.527 0.000 0.000 0.300 923 F C 2.672 178.548 175.800 0.126 0.000 1.090 923 F CA 1.316 59.373 58.000 0.095 0.000 1.293 923 F CB -0.177 38.848 39.000 0.042 0.000 1.013 923 F HN 0.154 nan 8.300 nan 0.000 0.486 924 H N -2.268 117.038 119.070 0.393 0.000 2.421 924 H HA -0.190 4.366 4.556 0.000 0.000 0.298 924 H C 1.760 177.331 175.328 0.404 0.000 1.087 924 H CA 1.769 58.054 56.048 0.394 0.000 1.330 924 H CB -0.506 29.524 29.762 0.448 0.000 1.388 924 H HN 0.301 nan 8.280 nan 0.000 0.526 925 Y N 0.878 121.297 120.300 0.197 0.000 2.184 925 Y HA -0.135 4.416 4.550 0.000 0.000 0.290 925 Y C 1.979 177.859 175.900 -0.033 0.000 1.129 925 Y CA 1.130 59.051 58.100 -0.298 0.000 1.144 925 Y CB -0.448 37.682 38.460 -0.549 0.000 0.995 925 Y HN 0.093 nan 8.280 nan 0.000 0.513 926 L N -0.438 120.827 121.223 0.071 0.000 2.042 926 L HA -0.264 4.076 4.340 0.000 0.000 0.210 926 L C 2.523 179.431 176.870 0.063 0.000 1.076 926 L CA 1.278 56.117 54.840 -0.001 0.000 0.749 926 L CB -0.745 41.385 42.059 0.118 0.000 0.893 926 L HN 0.315 nan 8.230 nan 0.000 0.432 927 L N -0.244 121.080 121.223 0.168 0.000 2.042 927 L HA -0.256 4.084 4.340 0.000 0.000 0.210 927 L C 2.629 179.597 176.870 0.164 0.000 1.076 927 L CA 1.527 56.487 54.840 0.199 0.000 0.749 927 L CB -0.372 41.766 42.059 0.131 0.000 0.893 927 L HN 0.373 nan 8.230 nan 0.000 0.432 928 E N -0.718 119.554 120.200 0.121 0.000 2.152 928 E HA -0.209 4.141 4.350 0.000 0.000 0.192 928 E C 2.266 178.863 176.600 -0.005 0.000 0.983 928 E CA 1.137 57.611 56.400 0.124 0.000 0.818 928 E CB 0.070 29.926 29.700 0.261 0.000 0.758 928 E HN 0.529 nan 8.360 nan 0.000 0.467 929 C N 0.685 119.853 119.300 -0.220 0.000 2.432 929 C HA -0.037 4.423 4.460 0.000 0.000 0.282 929 C C 2.320 177.251 174.990 -0.098 0.000 1.388 929 C CA 0.125 58.978 59.018 -0.274 0.000 1.777 929 C CB -1.240 26.235 27.740 -0.441 0.000 1.882 929 C HN 0.516 nan 8.230 nan 0.000 0.520 930 H N 0.780 119.876 119.070 0.042 0.000 2.457 930 H HA -0.049 4.507 4.556 0.000 0.000 0.294 930 H C 2.298 177.733 175.328 0.179 0.000 1.064 930 H CA 1.859 57.980 56.048 0.121 0.000 1.330 930 H CB -0.086 29.732 29.762 0.093 0.000 1.395 930 H HN 0.703 nan 8.280 nan 0.000 0.541 931 E N 1.124 121.469 120.200 0.243 0.000 2.511 931 E HA 0.120 4.470 4.350 0.000 0.000 0.196 931 E C 0.902 177.592 176.600 0.150 0.000 1.066 931 E CA -0.002 56.540 56.400 0.237 0.000 0.871 931 E CB -0.501 29.307 29.700 0.181 0.000 0.863 931 E HN 0.287 nan 8.360 nan 0.000 0.520 932 L N -0.390 120.907 121.223 0.123 0.000 2.292 932 L HA 0.570 4.910 4.340 0.000 0.000 0.284 932 L C 1.743 178.666 176.870 0.088 0.000 1.065 932 L CA 0.157 55.020 54.840 0.039 0.000 0.806 932 L CB 1.611 43.673 42.059 0.005 0.000 1.175 932 L HN 0.382 nan 8.230 nan 0.000 0.431 933 G N 2.346 111.105 108.800 -0.068 0.000 2.205 933 G HA2 -0.267 3.694 3.960 0.000 0.000 0.261 933 G HA3 -0.267 3.694 3.960 0.000 0.000 0.261 933 G C 0.795 175.235 174.900 -0.768 0.000 0.980 933 G CA 0.293 45.293 45.100 -0.166 0.000 0.632 933 G HN 0.938 nan 8.290 nan 0.000 0.533 934 G N -0.134 108.173 108.800 -0.821 0.000 3.277 934 G HA2 0.453 4.414 3.960 0.000 0.000 0.243 934 G HA3 0.453 4.414 3.960 0.000 0.000 0.243 934 G C 0.576 175.324 174.900 -0.252 0.000 1.107 934 G CA 0.314 44.865 45.100 -0.916 0.000 0.771 934 G HN 0.480 nan 8.290 nan 0.000 0.544 935 K N 1.247 121.430 120.400 -0.361 0.000 2.087 935 K HA 0.271 4.592 4.320 0.000 0.000 0.255 935 K C 0.113 176.556 176.600 -0.262 0.000 0.988 935 K CA -0.690 55.320 56.287 -0.462 0.000 0.915 935 K CB 1.021 33.165 32.500 -0.594 0.000 1.043 935 K HN 0.249 nan 8.250 nan 0.000 0.457 936 N N 0.231 118.796 118.700 -0.226 0.000 2.255 936 N HA -0.012 4.728 4.740 0.000 0.000 0.253 936 N C 0.733 176.168 175.510 -0.125 0.000 1.313 936 N CA 0.207 53.174 53.050 -0.139 0.000 0.912 936 N CB 0.049 38.469 38.487 -0.111 0.000 1.145 936 N HN 0.543 nan 8.380 nan 0.000 0.511 937 A N -0.983 121.787 122.820 -0.084 0.000 2.070 937 A HA -0.088 4.232 4.320 0.000 0.000 0.220 937 A C 1.595 179.138 177.584 -0.068 0.000 1.159 937 A CA 1.559 53.557 52.037 -0.064 0.000 0.656 937 A CB -1.062 17.912 19.000 -0.044 0.000 0.800 937 A HN 0.793 nan 8.150 nan 0.000 0.453 938 S N -2.450 113.202 115.700 -0.080 0.000 2.582 938 S HA 0.447 4.917 4.470 0.000 0.000 0.234 938 S C 1.144 175.685 174.600 -0.097 0.000 0.961 938 S CA 0.786 58.943 58.200 -0.073 0.000 0.953 938 S CB -0.156 63.011 63.200 -0.055 0.000 0.800 938 S HN 1.814 nan 8.310 nan 0.000 0.471 939 G N -0.042 108.671 108.800 -0.144 0.000 2.157 939 G HA2 -0.111 3.850 3.960 0.000 0.000 0.248 939 G HA3 -0.111 3.850 3.960 0.000 0.000 0.248 939 G C 0.429 175.180 174.900 -0.248 0.000 0.979 939 G CA -0.219 44.766 45.100 -0.193 0.000 0.650 939 G HN 1.085 nan 8.290 nan 0.000 0.529 940 G N -1.862 106.805 108.800 -0.221 0.000 2.557 940 G HA2 0.573 4.533 3.960 0.000 0.000 0.302 940 G HA3 0.573 4.533 3.960 0.000 0.000 0.302 940 G C 0.202 174.903 174.900 -0.331 0.000 1.311 940 G CA -0.391 44.593 45.100 -0.194 0.000 1.030 940 G HN 0.147 nan 8.290 nan 0.000 0.509 941 Y N -0.388 119.884 120.300 -0.047 0.000 2.444 941 Y HA 0.283 4.834 4.550 0.000 0.000 0.252 941 Y C 2.029 177.829 175.900 -0.167 0.000 1.091 941 Y CA 0.007 58.052 58.100 -0.092 0.000 1.276 941 Y CB 0.327 38.734 38.460 -0.087 0.000 1.170 941 Y HN 0.606 nan 8.280 nan 0.000 0.517 942 G N -0.087 108.690 108.800 -0.040 0.000 2.634 942 G HA2 0.445 4.406 3.960 0.000 0.000 0.255 942 G HA3 0.445 4.406 3.960 0.000 0.000 0.255 942 G C 0.074 174.924 174.900 -0.083 0.000 1.205 942 G CA 0.399 45.443 45.100 -0.094 0.000 0.884 942 G HN 0.326 nan 8.290 nan 0.000 0.549 943 G N -1.181 107.563 108.800 -0.093 0.000 2.727 943 G HA2 0.639 4.600 3.960 0.000 0.000 0.289 943 G HA3 0.639 4.600 3.960 0.000 0.000 0.289 943 G C -1.880 172.981 174.900 -0.066 0.000 1.418 943 G CA -0.455 44.595 45.100 -0.083 0.000 0.818 943 G HN 0.319 nan 8.290 nan 0.000 0.486 944 P HA -0.082 nan 4.420 nan 0.000 0.219 944 P C 1.574 178.862 177.300 -0.021 0.000 1.146 944 P CA 0.951 64.031 63.100 -0.034 0.000 0.808 944 P CB 0.318 31.998 31.700 -0.033 0.000 0.779 945 L N -1.964 119.234 121.223 -0.041 0.000 2.509 945 L HA 0.110 4.451 4.340 0.000 0.000 0.222 945 L C 1.229 178.144 176.870 0.075 0.000 1.123 945 L CA 0.234 55.071 54.840 -0.004 0.000 0.856 945 L CB -0.002 42.018 42.059 -0.065 0.000 0.985 945 L HN 0.054 nan 8.230 nan 0.000 0.456 946 C N 0.138 119.432 119.300 -0.011 0.000 3.146 946 C HA 0.171 4.631 4.460 0.000 0.000 0.382 946 C C 1.250 176.181 174.990 -0.097 0.000 1.060 946 C CA -0.644 58.344 59.018 -0.051 0.000 1.304 946 C CB 0.451 27.967 27.740 -0.373 0.000 1.699 946 C HN 0.285 nan 8.230 nan 0.000 0.532 947 E N 1.188 121.372 120.200 -0.027 0.000 2.358 947 E HA -0.026 4.324 4.350 0.000 0.000 0.195 947 E C 0.201 176.766 176.600 -0.058 0.000 1.010 947 E CA 0.860 57.237 56.400 -0.039 0.000 0.856 947 E CB 0.301 29.999 29.700 -0.004 0.000 0.795 947 E HN 0.772 nan 8.360 nan 0.000 0.504 948 D N 0.169 120.527 120.400 -0.069 0.000 2.749 948 D HA 0.098 4.739 4.640 0.000 0.000 0.338 948 D C -1.709 174.501 176.300 -0.150 0.000 1.236 948 D CA -2.048 51.911 54.000 -0.069 0.000 0.845 948 D CB 0.743 41.546 40.800 0.005 0.000 1.080 948 D HN -0.142 nan 8.370 nan 0.000 0.497 949 P HA -0.157 nan 4.420 nan 0.000 0.219 949 P C 0.808 177.981 177.300 -0.213 0.000 1.146 949 P CA 0.970 63.842 63.100 -0.380 0.000 0.808 949 P CB 0.008 31.377 31.700 -0.552 0.000 0.779 950 Y N -0.247 120.038 120.300 -0.025 0.000 2.468 950 Y HA 0.323 4.873 4.550 0.000 0.000 0.268 950 Y C 1.893 177.792 175.900 -0.002 0.000 1.177 950 Y CA -0.870 57.221 58.100 -0.016 0.000 1.265 950 Y CB -0.054 38.398 38.460 -0.014 0.000 1.103 950 Y HN -0.066 nan 8.280 nan 0.000 0.522 951 G N 0.349 109.218 108.800 0.114 0.000 2.634 951 G HA2 0.093 4.053 3.960 0.000 0.000 0.255 951 G HA3 0.093 4.053 3.960 0.000 0.000 0.255 951 G C 0.998 175.946 174.900 0.081 0.000 1.205 951 G CA 0.101 45.253 45.100 0.087 0.000 0.884 951 G HN 0.318 nan 8.290 nan 0.000 0.549 952 S N -0.407 115.333 115.700 0.067 0.000 2.399 952 S HA -0.155 4.316 4.470 0.000 0.000 0.231 952 S C 1.837 176.478 174.600 0.069 0.000 1.022 952 S CA 1.697 59.931 58.200 0.057 0.000 0.983 952 S CB -0.234 62.992 63.200 0.043 0.000 0.803 952 S HN 0.619 nan 8.310 nan 0.000 0.480 953 E N 1.204 121.457 120.200 0.089 0.000 2.031 953 E HA -0.050 4.300 4.350 0.000 0.000 0.193 953 E C 2.070 178.762 176.600 0.152 0.000 0.994 953 E CA 1.330 57.803 56.400 0.121 0.000 0.800 953 E CB -0.535 29.262 29.700 0.162 0.000 0.752 953 E HN 0.362 nan 8.360 nan 0.000 0.447 954 V N 0.780 120.785 119.914 0.152 0.000 2.407 954 V HA -0.296 3.825 4.120 0.000 0.000 0.248 954 V C 2.249 178.437 176.094 0.156 0.000 1.055 954 V CA 1.938 64.348 62.300 0.183 0.000 1.049 954 V CB -0.511 31.340 31.823 0.046 0.000 0.662 954 V HN 0.324 nan 8.190 nan 0.000 0.455 955 Q N -0.049 119.811 119.800 0.100 0.000 2.061 955 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 955 Q C 1.446 177.457 176.000 0.018 0.000 0.984 955 Q CA 1.432 57.269 55.803 0.057 0.000 0.846 955 Q CB -0.320 28.443 28.738 0.042 0.000 0.902 955 Q HN 0.708 nan 8.270 nan 0.000 0.421 959 E N 2.139 122.220 120.200 -0.198 0.000 2.085 959 E HA -0.142 4.209 4.350 0.000 0.000 0.194 959 E C 1.777 178.266 176.600 -0.185 0.000 0.994 959 E CA 2.202 58.500 56.400 -0.169 0.000 0.801 959 E CB -0.572 29.070 29.700 -0.096 0.000 0.743 959 E HN 0.618 nan 8.360 nan 0.000 0.453 960 K N -0.361 119.938 120.400 -0.169 0.000 2.057 960 K HA -0.003 4.317 4.320 0.000 0.000 0.206 960 K C 2.341 178.828 176.600 -0.187 0.000 1.050 960 K CA 1.191 57.391 56.287 -0.146 0.000 0.935 960 K CB -0.284 32.149 32.500 -0.111 0.000 0.715 960 K HN 0.385 nan 8.250 nan 0.000 0.439 961 L N 0.919 121.975 121.223 -0.278 0.000 2.083 961 L HA -0.187 4.153 4.340 0.000 0.000 0.209 961 L C 2.465 179.143 176.870 -0.319 0.000 1.083 961 L CA 0.879 55.551 54.840 -0.281 0.000 0.752 961 L CB -0.367 41.466 42.059 -0.378 0.000 0.899 961 L HN 0.275 nan 8.230 nan 0.000 0.433 962 L N 0.389 121.321 121.223 -0.486 0.000 2.012 962 L HA -0.290 4.050 4.340 0.000 0.000 0.210 962 L C 3.240 180.004 176.870 -0.178 0.000 1.073 962 L CA 2.058 56.705 54.840 -0.321 0.000 0.748 962 L CB -0.593 41.312 42.059 -0.256 0.000 0.891 962 L HN 0.269 nan 8.230 nan 0.000 0.431 963 K N -0.070 120.243 120.400 -0.145 0.000 2.097 963 K HA -0.206 4.114 4.320 0.000 0.000 0.206 963 K C 1.763 178.311 176.600 -0.087 0.000 1.049 963 K CA 1.744 57.977 56.287 -0.090 0.000 0.933 963 K CB -0.827 31.628 32.500 -0.075 0.000 0.717 963 K HN 0.513 nan 8.250 nan 0.000 0.442 964 E N -0.206 119.931 120.200 -0.104 0.000 2.204 964 E HA -0.003 4.348 4.350 0.000 0.000 0.194 964 E C 2.420 178.962 176.600 -0.096 0.000 0.989 964 E CA 0.660 57.008 56.400 -0.088 0.000 0.824 964 E CB -0.154 29.490 29.700 -0.094 0.000 0.756 964 E HN 0.600 nan 8.360 nan 0.000 0.477 965 A N 1.742 124.467 122.820 -0.159 0.000 1.972 965 A HA -0.215 4.106 4.320 0.000 0.000 0.219 965 A C 1.641 179.130 177.584 -0.159 0.000 1.169 965 A CA 1.499 53.355 52.037 -0.301 0.000 0.635 965 A CB -0.232 18.265 19.000 -0.839 0.000 0.810 965 A HN 0.111 nan 8.150 nan 0.000 0.446 966 D N -0.196 120.161 120.400 -0.073 0.000 2.264 966 D HA -0.031 4.609 4.640 0.000 0.000 0.208 966 D C 1.421 177.764 176.300 0.073 0.000 0.966 966 D CA 1.336 55.376 54.000 0.065 0.000 0.864 966 D CB -0.004 40.832 40.800 0.060 0.000 0.933 966 D HN 0.422 nan 8.370 nan 0.000 0.499 967 S N 0.041 115.759 115.700 0.029 0.000 2.540 967 S HA -0.019 4.451 4.470 0.000 0.000 0.218 967 S C 0.414 175.032 174.600 0.030 0.000 0.977 967 S CA -0.485 57.732 58.200 0.029 0.000 0.918 967 S CB 0.750 63.953 63.200 0.005 0.000 0.806 967 S HN 0.115 nan 8.310 nan 0.000 0.496 968 D N 2.500 122.923 120.400 0.037 0.000 2.382 968 D HA 0.071 4.711 4.640 0.000 0.000 0.259 968 D C 0.538 176.873 176.300 0.058 0.000 1.224 968 D CA 0.103 54.123 54.000 0.034 0.000 0.894 968 D CB 0.504 41.326 40.800 0.037 0.000 1.127 968 D HN -0.071 nan 8.370 nan 0.000 0.487 969 R N 2.189 122.707 120.500 0.029 0.000 2.466 969 R HA 0.060 4.400 4.340 0.000 0.000 0.279 969 R C 1.132 177.436 176.300 0.007 0.000 0.976 969 R CA 0.080 56.196 56.100 0.027 0.000 1.081 969 R CB -0.377 29.934 30.300 0.018 0.000 1.215 969 R HN 0.429 nan 8.270 nan 0.000 0.546 970 T N -2.759 111.796 114.554 0.001 0.000 3.145 970 T HA 0.316 4.666 4.350 0.000 0.000 0.255 970 T C 0.842 175.525 174.700 -0.029 0.000 1.039 970 T CA -0.258 61.831 62.100 -0.018 0.000 0.928 970 T CB 0.022 68.877 68.868 -0.022 0.000 1.029 970 T HN -0.043 nan 8.240 nan 0.000 0.554 971 L N 2.565 123.770 121.223 -0.030 0.000 2.467 971 L HA 0.292 4.632 4.340 0.000 0.000 0.270 971 L C 1.629 178.364 176.870 -0.225 0.000 1.205 971 L CA -1.165 53.613 54.840 -0.104 0.000 0.828 971 L CB 0.157 42.150 42.059 -0.111 0.000 1.101 971 L HN 0.511 nan 8.230 nan 0.000 0.479 972 C N 0.334 119.463 119.300 -0.285 0.000 2.801 972 C HA 0.112 4.572 4.460 0.000 0.000 0.376 972 C C 0.948 175.761 174.990 -0.294 0.000 1.323 972 C CA -0.898 57.951 59.018 -0.282 0.000 2.170 972 C CB -0.782 26.851 27.740 -0.179 0.000 2.650 972 C HN 0.818 nan 8.230 nan 0.000 0.736 973 F N 0.337 120.147 119.950 -0.233 0.000 3.093 973 F HA -0.188 4.339 4.527 0.000 0.000 0.287 973 F C 0.882 176.598 175.800 -0.140 0.000 0.882 973 F CA 1.306 59.212 58.000 -0.156 0.000 1.063 973 F CB -2.121 36.812 39.000 -0.112 0.000 1.097 973 F HN 0.874 nan 8.300 nan 0.000 0.604 974 N N 0.713 119.391 118.700 -0.037 0.000 2.727 974 N HA -0.253 4.487 4.740 0.000 0.000 0.251 974 N C -0.107 175.396 175.510 -0.012 0.000 1.040 974 N CA 1.246 54.285 53.050 -0.019 0.000 0.712 974 N CB -1.096 37.402 38.487 0.018 0.000 0.912 974 N HN 0.700 nan 8.380 nan 0.000 0.545 975 N N -0.859 117.781 118.700 -0.099 0.000 2.758 975 N HA -0.244 4.496 4.740 0.000 0.000 0.248 975 N C 0.072 175.638 175.510 0.093 0.000 1.076 975 N CA 1.261 54.272 53.050 -0.066 0.000 0.696 975 N CB -1.671 36.844 38.487 0.048 0.000 0.979 975 N HN 0.639 nan 8.380 nan 0.000 0.550 976 F N -2.212 117.815 119.950 0.129 0.000 3.006 976 F HA -0.347 4.180 4.527 0.000 0.000 0.289 976 F C 1.591 177.402 175.800 0.019 0.000 0.772 976 F CA 1.272 59.309 58.000 0.062 0.000 1.162 976 F CB -1.747 37.246 39.000 -0.011 0.000 1.382 976 F HN 0.329 nan 8.300 nan 0.000 0.406 977 Q N -0.341 119.556 119.800 0.162 0.000 2.432 977 Q HA -0.017 4.323 4.340 0.000 0.000 0.205 977 Q C 0.425 176.474 176.000 0.081 0.000 0.945 977 Q CA 0.386 56.248 55.803 0.099 0.000 0.924 977 Q CB 0.083 28.863 28.738 0.071 0.000 1.016 977 Q HN 0.326 nan 8.270 nan 0.000 0.503 978 D N 2.437 122.907 120.400 0.117 0.000 2.443 978 D HA 0.047 4.688 4.640 0.000 0.000 0.239 978 D C -2.307 174.028 176.300 0.057 0.000 1.136 978 D CA -1.220 52.848 54.000 0.114 0.000 0.879 978 D CB 0.491 41.432 40.800 0.234 0.000 1.195 978 D HN -0.045 nan 8.370 nan 0.000 0.443 979 P HA -0.010 nan 4.420 nan 0.000 0.262 979 P C -0.352 176.928 177.300 -0.034 0.000 1.199 979 P CA -0.242 62.860 63.100 0.003 0.000 0.763 979 P CB 0.334 32.043 31.700 0.015 0.000 0.790 980 C N 7.493 126.744 119.300 -0.083 0.000 2.307 980 C HA 0.519 4.979 4.460 0.000 0.000 0.340 980 C C -1.807 173.115 174.990 -0.113 0.000 1.275 980 C CA -2.038 56.883 59.018 -0.163 0.000 1.811 980 C CB -0.199 27.401 27.740 -0.233 0.000 2.372 980 C HN 0.538 nan 8.230 nan 0.000 0.531 981 P HA 0.347 nan 4.420 nan 0.000 0.274 981 P C -1.542 175.830 177.300 0.119 0.000 1.246 981 P CA 0.073 63.217 63.100 0.074 0.000 0.795 981 P CB 0.916 32.756 31.700 0.233 0.000 1.006 982 Q N 0.414 120.366 119.800 0.254 0.000 2.353 982 Q HA 0.455 4.795 4.340 0.000 0.000 0.275 982 Q C -1.724 174.404 176.000 0.213 0.000 1.029 982 Q CA -0.541 55.415 55.803 0.254 0.000 0.848 982 Q CB 1.074 29.855 28.738 0.072 0.000 1.390 982 Q HN 0.313 nan 8.270 nan 0.000 0.401 983 L N 2.727 124.070 121.223 0.200 0.000 2.395 983 L HA 0.525 4.865 4.340 0.000 0.000 0.269 983 L C 0.730 177.600 176.870 0.001 0.000 1.133 983 L CA -0.607 54.229 54.840 -0.007 0.000 0.812 983 L CB 1.211 43.211 42.059 -0.099 0.000 1.125 983 L HN 0.932 nan 8.230 nan 0.000 0.452 984 T N -1.591 112.942 114.554 -0.035 0.000 2.766 984 T HA 0.064 4.415 4.350 0.000 0.000 0.295 984 T C 0.994 175.679 174.700 -0.025 0.000 1.024 984 T CA -0.508 61.576 62.100 -0.026 0.000 1.018 984 T CB 1.071 69.918 68.868 -0.036 0.000 1.002 984 T HN 0.716 nan 8.240 nan 0.000 0.532 985 K N 0.107 120.497 120.400 -0.018 0.000 2.097 985 K HA -0.171 4.149 4.320 0.000 0.000 0.206 985 K C 1.903 178.489 176.600 -0.023 0.000 1.049 985 K CA 1.616 57.894 56.287 -0.014 0.000 0.933 985 K CB -0.148 32.345 32.500 -0.012 0.000 0.717 985 K HN 0.635 nan 8.250 nan 0.000 0.442 986 E N 0.790 120.970 120.200 -0.032 0.000 2.072 986 E HA -0.130 4.220 4.350 0.000 0.000 0.190 986 E C 2.047 178.614 176.600 -0.056 0.000 0.982 986 E CA 1.167 57.544 56.400 -0.040 0.000 0.803 986 E CB -0.032 29.643 29.700 -0.042 0.000 0.755 986 E HN 0.359 nan 8.360 nan 0.000 0.453 987 Q N -0.081 119.676 119.800 -0.071 0.000 2.096 987 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 987 Q C 2.181 178.124 176.000 -0.095 0.000 0.982 987 Q CA 1.451 57.191 55.803 -0.106 0.000 0.850 987 Q CB -0.072 28.585 28.738 -0.135 0.000 0.901 987 Q HN 0.159 nan 8.270 nan 0.000 0.422 988 V N 1.137 121.017 119.914 -0.057 0.000 2.358 988 V HA -0.177 3.943 4.120 0.000 0.000 0.246 988 V C 1.350 177.435 176.094 -0.016 0.000 1.047 988 V CA 1.043 63.328 62.300 -0.025 0.000 1.035 988 V CB -0.910 30.916 31.823 0.005 0.000 0.658 988 V HN 0.356 nan 8.190 nan 0.000 0.452 992 K N 1.765 122.200 120.400 0.059 0.000 2.472 992 K HA 0.412 4.732 4.320 0.000 0.000 0.280 992 K C 1.232 177.889 176.600 0.096 0.000 1.028 992 K CA 1.642 57.985 56.287 0.093 0.000 1.045 992 K CB -0.227 32.307 32.500 0.056 0.000 0.902 992 K HN 0.804 nan 8.250 nan 0.000 0.478 993 G N 3.181 112.059 108.800 0.131 0.000 2.179 993 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 993 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 993 G C 0.181 175.122 174.900 0.069 0.000 0.977 993 G CA 0.049 45.205 45.100 0.093 0.000 0.641 993 G HN 0.596 nan 8.290 nan 0.000 0.533 994 F N 1.613 121.476 119.950 -0.145 0.000 2.553 994 F HA 0.431 4.959 4.527 0.000 0.000 0.356 994 F C 0.666 176.247 175.800 -0.365 0.000 1.142 994 F CA 0.074 57.870 58.000 -0.340 0.000 1.322 994 F CB 0.705 39.334 39.000 -0.619 0.000 1.126 994 F HN 0.053 nan 8.300 nan 0.000 0.599 995 D N 4.942 124.659 120.400 -1.139 0.000 2.483 995 D HA 0.023 4.663 4.640 0.000 0.000 0.220 995 D C 0.428 176.055 176.300 -1.121 0.000 1.173 995 D CA 0.108 53.613 54.000 -0.825 0.000 0.964 995 D CB -0.271 40.178 40.800 -0.586 0.000 1.046 995 D HN 0.530 nan 8.370 nan 0.000 0.517 996 Y N 1.305 121.275 120.300 -0.549 0.000 2.403 996 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 996 Y C 2.489 178.068 175.900 -0.535 0.000 1.143 996 Y CA 1.051 58.831 58.100 -0.533 0.000 1.257 996 Y CB 0.259 38.293 38.460 -0.711 0.000 0.984 996 Y HN 0.496 nan 8.280 nan 0.000 0.550 997 G N -1.159 107.529 108.800 -0.187 0.000 2.920 997 G HA2 -0.135 3.826 3.960 0.000 0.000 0.208 997 G HA3 -0.135 3.826 3.960 0.000 0.000 0.208 997 G C -0.046 174.811 174.900 -0.072 0.000 1.159 997 G CA 0.088 45.163 45.100 -0.042 0.000 0.784 997 G HN 0.127 nan 8.290 nan 0.000 0.535 998 D N 0.428 120.721 120.400 -0.180 0.000 2.411 998 D HA 0.228 4.868 4.640 0.000 0.000 0.225 998 D C 1.194 177.475 176.300 -0.032 0.000 1.156 998 D CA -0.312 53.614 54.000 -0.124 0.000 0.874 998 D CB 0.875 41.551 40.800 -0.207 0.000 1.034 998 D HN 0.073 nan 8.370 nan 0.000 0.502 999 K N 0.914 121.336 120.400 0.036 0.000 2.362 999 K HA -0.085 4.235 4.320 0.000 0.000 0.200 999 K C 1.703 178.405 176.600 0.170 0.000 1.046 999 K CA 1.140 57.498 56.287 0.119 0.000 0.952 999 K CB 0.127 32.693 32.500 0.110 0.000 0.753 999 K HN 0.436 nan 8.250 nan 0.000 0.466 1000 T N -1.325 113.287 114.554 0.097 0.000 3.148 1000 T HA 0.126 4.476 4.350 0.000 0.000 0.253 1000 T C 0.573 175.434 174.700 0.268 0.000 1.134 1000 T CA -0.022 62.135 62.100 0.095 0.000 1.051 1000 T CB -0.124 68.756 68.868 0.020 0.000 0.959 1000 T HN -0.059 nan 8.240 nan 0.000 0.525 1001 L N 1.229 122.613 121.223 0.269 0.000 2.322 1001 L HA 0.515 4.855 4.340 0.000 0.000 0.279 1001 L C 0.193 177.233 176.870 0.284 0.000 1.036 1001 L CA -1.176 53.838 54.840 0.290 0.000 0.807 1001 L CB 1.508 43.702 42.059 0.226 0.000 1.226 1001 L HN -0.025 nan 8.230 nan 0.000 0.433 1002 K N 1.897 122.358 120.400 0.102 0.000 2.144 1002 K HA 0.332 4.653 4.320 0.000 0.000 0.270 1002 K C -0.571 175.876 176.600 -0.254 0.000 1.005 1002 K CA -0.916 55.258 56.287 -0.188 0.000 0.932 1002 K CB 1.413 33.771 32.500 -0.237 0.000 1.021 1002 K HN 0.242 nan 8.250 nan 0.000 0.462 1003 L N 4.546 125.512 121.223 -0.429 0.000 2.490 1003 L HA 0.052 4.392 4.340 0.000 0.000 0.274 1003 L C -1.843 174.661 176.870 -0.611 0.000 1.201 1003 L CA -1.074 53.319 54.840 -0.745 0.000 0.869 1003 L CB 0.632 42.352 42.059 -0.564 0.000 1.123 1003 L HN 0.503 nan 8.230 nan 0.000 0.484 1004 P HA -0.146 nan 4.420 nan 0.000 0.218 1004 P C 1.070 178.188 177.300 -0.304 0.000 1.148 1004 P CA 1.520 64.372 63.100 -0.413 0.000 0.822 1004 P CB -0.098 31.371 31.700 -0.385 0.000 0.784 1005 C N -3.357 115.743 119.300 -0.333 0.000 2.578 1005 C HA 0.675 5.136 4.460 0.000 0.000 0.285 1005 C C 1.265 176.102 174.990 -0.255 0.000 1.297 1005 C CA -0.397 58.464 59.018 -0.262 0.000 1.690 1005 C CB -1.549 26.032 27.740 -0.265 0.000 1.773 1005 C HN 0.429 nan 8.230 nan 0.000 0.594 1006 G N 1.132 109.771 108.800 -0.267 0.000 2.760 1006 G HA2 -0.020 3.940 3.960 0.000 0.000 0.246 1006 G HA3 -0.020 3.940 3.960 0.000 0.000 0.246 1006 G C -3.022 171.711 174.900 -0.279 0.000 1.359 1006 G CA -0.692 44.267 45.100 -0.234 0.000 0.861 1006 G HN 0.332 nan 8.290 nan 0.000 0.541 1007 P HA 0.324 nan 4.420 nan 0.000 0.262 1007 P C 0.519 177.630 177.300 -0.315 0.000 1.182 1007 P CA -0.085 62.869 63.100 -0.244 0.000 0.761 1007 P CB 0.305 31.931 31.700 -0.124 0.000 0.795 1008 L N 6.258 127.218 121.223 -0.438 0.000 2.439 1008 L HA 0.217 4.557 4.340 0.000 0.000 0.269 1008 L C -1.873 174.779 176.870 -0.363 0.000 1.179 1008 L CA -1.752 52.731 54.840 -0.595 0.000 0.828 1008 L CB 0.032 41.630 42.059 -0.768 0.000 1.106 1008 L HN 0.218 nan 8.230 nan 0.000 0.467 1009 P HA 0.026 nan 4.420 nan 0.000 0.276 1009 P C -1.270 176.092 177.300 0.102 0.000 1.230 1009 P CA -0.240 62.877 63.100 0.029 0.000 0.776 1009 P CB 0.413 32.192 31.700 0.132 0.000 0.888 1010 W N 5.462 126.771 121.300 0.015 0.000 2.261 1010 W HA 0.271 4.931 4.660 0.000 0.000 0.323 1010 W C -1.674 174.691 176.519 -0.256 0.000 1.243 1010 W CA -1.596 55.613 57.345 -0.227 0.000 1.210 1010 W CB 0.137 29.474 29.460 -0.205 0.000 1.149 1010 W HN 0.308 nan 8.180 nan 0.000 0.562 1011 P HA 0.174 nan 4.420 nan 0.000 0.282 1011 P C -0.417 176.958 177.300 0.126 0.000 1.274 1011 P CA -0.112 62.902 63.100 -0.144 0.000 0.770 1011 P CB 0.679 32.142 31.700 -0.396 0.000 0.867 1012 A N 3.552 126.443 122.820 0.118 0.000 2.603 1012 A HA 0.319 4.639 4.320 0.000 0.000 0.235 1012 A C 1.589 179.315 177.584 0.236 0.000 1.035 1012 A CA 1.092 53.217 52.037 0.147 0.000 0.755 1012 A CB -1.388 17.671 19.000 0.099 0.000 0.954 1012 A HN 0.906 nan 8.150 nan 0.000 0.511 1013 G N 0.465 109.346 108.800 0.134 0.000 2.175 1013 G HA2 -0.122 3.839 3.960 0.000 0.000 0.244 1013 G HA3 -0.122 3.839 3.960 0.000 0.000 0.244 1013 G C 0.124 174.908 174.900 -0.194 0.000 0.982 1013 G CA 0.298 45.417 45.100 0.031 0.000 0.641 1013 G HN 1.676 nan 8.290 nan 0.000 0.527 1014 L N 3.511 124.696 121.223 -0.063 0.000 2.360 1014 L HA 0.565 4.905 4.340 0.000 0.000 0.276 1014 L C -1.096 175.782 176.870 0.015 0.000 1.121 1014 L CA -1.879 52.872 54.840 -0.149 0.000 0.845 1014 L CB 0.172 42.278 42.059 0.077 0.000 1.143 1014 L HN 0.081 nan 8.230 nan 0.000 0.452 1015 P HA 0.084 nan 4.420 nan 0.000 0.272 1015 P C -0.884 176.479 177.300 0.105 0.000 1.223 1015 P CA -0.254 62.845 63.100 -0.002 0.000 0.784 1015 P CB 0.594 32.267 31.700 -0.045 0.000 0.923 1016 E N 2.304 122.475 120.200 -0.048 0.000 2.349 1016 E HA 0.256 4.606 4.350 0.000 0.000 0.262 1016 E C -1.759 174.795 176.600 -0.076 0.000 1.088 1016 E CA -1.549 54.703 56.400 -0.248 0.000 0.899 1016 E CB 0.038 29.503 29.700 -0.391 0.000 1.044 1016 E HN 0.475 nan 8.360 nan 0.000 0.420 1017 P HA 0.246 nan 4.420 nan 0.000 0.279 1017 P C 0.124 177.438 177.300 0.023 0.000 1.276 1017 P CA -0.155 62.970 63.100 0.041 0.000 0.801 1017 P CB 1.384 33.134 31.700 0.083 0.000 1.127 1018 G N -1.005 107.842 108.800 0.078 0.000 3.675 1018 G HA2 -0.175 3.786 3.960 0.000 0.000 0.206 1018 G HA3 -0.175 3.786 3.960 0.000 0.000 0.206 1018 G C -0.530 174.415 174.900 0.076 0.000 1.086 1018 G CA -0.408 44.728 45.100 0.059 0.000 0.894 1018 G HN 0.539 nan 8.290 nan 0.000 0.412 1019 Y N 2.291 122.596 120.300 0.008 0.000 2.511 1019 Y HA 0.463 5.013 4.550 0.000 0.000 0.332 1019 Y C 0.017 175.919 175.900 0.005 0.000 1.177 1019 Y CA 0.110 58.209 58.100 -0.001 0.000 1.422 1019 Y CB 1.129 39.586 38.460 -0.005 0.000 1.271 1019 Y HN 0.146 nan 8.280 nan 0.000 0.550 1020 V N 9.078 128.498 119.914 -0.824 0.000 2.376 1020 V HA 0.296 4.416 4.120 0.000 0.000 0.287 1020 V C -2.257 173.370 176.094 -0.778 0.000 1.015 1020 V CA -2.197 59.774 62.300 -0.548 0.000 0.834 1020 V CB 1.247 32.870 31.823 -0.334 0.000 1.001 1020 V HN 0.739 nan 8.190 nan 0.000 0.428 1021 P HA 0.071 nan 4.420 nan 0.000 0.265 1021 P C 0.409 177.547 177.300 -0.270 0.000 1.187 1021 P CA 0.152 63.117 63.100 -0.225 0.000 0.766 1021 P CB 0.697 32.361 31.700 -0.060 0.000 0.820 1022 K N 1.037 121.315 120.400 -0.203 0.000 2.308 1022 K HA 0.031 4.351 4.320 0.000 0.000 0.197 1022 K C 1.455 177.969 176.600 -0.145 0.000 1.049 1022 K CA 1.288 57.466 56.287 -0.182 0.000 0.991 1022 K CB -0.649 31.780 32.500 -0.118 0.000 0.836 1022 K HN 0.521 nan 8.250 nan 0.000 0.500 1023 T N -1.179 113.305 114.554 -0.116 0.000 3.054 1023 T HA 0.089 4.439 4.350 0.000 0.000 0.255 1023 T C 0.104 174.776 174.700 -0.047 0.000 1.035 1023 T CA -0.447 61.615 62.100 -0.064 0.000 0.941 1023 T CB -0.279 68.591 68.868 0.003 0.000 1.026 1023 T HN 0.009 nan 8.240 nan 0.000 0.533 1024 N N 2.346 121.001 118.700 -0.075 0.000 2.686 1024 N HA -0.098 4.642 4.740 0.000 0.000 0.261 1024 N C -1.744 173.821 175.510 0.091 0.000 1.001 1024 N CA 0.970 54.009 53.050 -0.017 0.000 0.764 1024 N CB -0.790 37.656 38.487 -0.070 0.000 0.898 1024 N HN 0.451 nan 8.380 nan 0.000 0.544 1025 P HA -0.120 nan 4.420 nan 0.000 0.223 1025 P C 1.473 178.993 177.300 0.368 0.000 1.151 1025 P CA 0.757 64.009 63.100 0.252 0.000 0.787 1025 P CB 0.248 32.137 31.700 0.315 0.000 0.788 1026 L N -1.682 119.714 121.223 0.288 0.000 2.418 1026 L HA 0.081 4.421 4.340 0.000 0.000 0.218 1026 L C 1.479 178.635 176.870 0.478 0.000 1.125 1026 L CA -0.072 54.968 54.840 0.333 0.000 0.835 1026 L CB -1.374 40.719 42.059 0.057 0.000 0.953 1026 L HN 0.020 nan 8.230 nan 0.000 0.454 1027 H N 1.056 120.262 119.070 0.227 0.000 3.107 1027 H HA 0.379 4.936 4.556 0.000 0.000 0.301 1027 H C 0.465 175.874 175.328 0.134 0.000 0.981 1027 H CA 1.074 57.215 56.048 0.155 0.000 1.443 1027 H CB 0.132 29.944 29.762 0.083 0.000 1.479 1027 H HN 0.273 nan 8.280 nan 0.000 0.564 1028 G N 3.331 112.074 108.800 -0.095 0.000 2.340 1028 G HA2 -0.008 3.952 3.960 0.000 0.000 0.282 1028 G HA3 -0.008 3.952 3.960 0.000 0.000 0.282 1028 G C -1.452 173.363 174.900 -0.142 0.000 1.312 1028 G CA -0.962 44.036 45.100 -0.170 0.000 0.942 1028 G HN 0.739 nan 8.290 nan 0.000 0.495 1029 R N -0.678 119.663 120.500 -0.265 0.000 2.387 1029 R HA 0.653 4.993 4.340 0.000 0.000 0.314 1029 R C -1.429 174.693 176.300 -0.297 0.000 0.958 1029 R CA -0.742 55.293 56.100 -0.109 0.000 0.846 1029 R CB 1.001 31.270 30.300 -0.051 0.000 1.147 1029 R HN 0.503 nan 8.270 nan 0.000 0.447 1030 W N 5.273 126.590 121.300 0.029 0.000 2.632 1030 W HA 0.462 5.122 4.660 0.000 0.000 0.328 1030 W C -0.586 176.031 176.519 0.164 0.000 1.044 1030 W CA -0.699 56.660 57.345 0.023 0.000 1.225 1030 W CB 1.342 30.728 29.460 -0.123 0.000 1.396 1030 W HN 0.188 nan 8.180 nan 0.000 0.499 1031 I N 2.812 123.588 120.570 0.343 0.000 2.378 1031 I HA 0.204 4.374 4.170 0.000 0.000 0.291 1031 I C 0.350 176.691 176.117 0.373 0.000 0.992 1031 I CA -0.970 60.517 61.300 0.312 0.000 1.154 1031 I CB 1.191 39.223 38.000 0.053 0.000 1.315 1031 I HN 0.321 nan 8.210 nan 0.000 0.448 1032 T N 6.100 120.895 114.554 0.403 0.000 2.867 1032 T HA 0.188 4.538 4.350 0.000 0.000 0.297 1032 T C 1.259 176.077 174.700 0.196 0.000 0.989 1032 T CA -0.137 62.079 62.100 0.194 0.000 1.159 1032 T CB 0.747 69.677 68.868 0.103 0.000 0.928 1032 T HN 0.572 nan 8.240 nan 0.000 0.538 1033 V N 0.203 120.219 119.914 0.169 0.000 3.432 1033 V HA 0.553 4.673 4.120 0.000 0.000 0.298 1033 V C 0.445 176.626 176.094 0.146 0.000 1.464 1033 V CA -0.237 62.182 62.300 0.199 0.000 1.046 1033 V CB 0.365 32.327 31.823 0.231 0.000 0.887 1033 V HN 0.724 nan 8.190 nan 0.000 0.441 1034 S N -0.292 115.496 115.700 0.147 0.000 2.548 1034 S HA 0.589 5.059 4.470 0.000 0.000 0.278 1034 S C 0.397 175.104 174.600 0.177 0.000 1.150 1034 S CA 0.775 59.071 58.200 0.159 0.000 0.907 1034 S CB 1.147 64.473 63.200 0.210 0.000 1.108 1034 S HN 2.065 nan 8.310 nan 0.000 0.459 1035 G N 2.356 111.262 108.800 0.178 0.000 2.141 1035 G HA2 -0.118 3.843 3.960 0.000 0.000 0.242 1035 G HA3 -0.118 3.843 3.960 0.000 0.000 0.242 1035 G C 0.653 175.679 174.900 0.210 0.000 0.982 1035 G CA 0.148 45.403 45.100 0.258 0.000 0.662 1035 G HN 1.374 nan 8.290 nan 0.000 0.527 1036 G N -0.799 108.068 108.800 0.111 0.000 2.441 1036 G HA2 0.432 4.393 3.960 0.000 0.000 0.243 1036 G HA3 0.432 4.393 3.960 0.000 0.000 0.243 1036 G C 0.749 175.717 174.900 0.113 0.000 1.281 1036 G CA 0.703 45.834 45.100 0.052 0.000 0.854 1036 G HN 0.485 nan 8.290 nan 0.000 0.560 1037 Q N 1.591 121.406 119.800 0.026 0.000 2.167 1037 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 1037 Q C 2.642 178.607 176.000 -0.058 0.000 0.970 1037 Q CA 1.500 57.342 55.803 0.064 0.000 0.855 1037 Q CB -0.159 28.621 28.738 0.071 0.000 0.911 1037 Q HN 0.684 nan 8.270 nan 0.000 0.438 1038 A N 0.809 123.390 122.820 -0.398 0.000 1.940 1038 A HA -0.161 4.159 4.320 0.000 0.000 0.219 1038 A C 2.268 179.759 177.584 -0.157 0.000 1.176 1038 A CA 1.649 53.501 52.037 -0.308 0.000 0.631 1038 A CB -0.884 17.893 19.000 -0.372 0.000 0.814 1038 A HN 0.551 nan 8.150 nan 0.000 0.446 1039 A N -1.140 121.576 122.820 -0.172 0.000 1.933 1039 A HA -0.025 4.295 4.320 0.000 0.000 0.218 1039 A C 1.938 179.334 177.584 -0.313 0.000 1.175 1039 A CA 1.564 53.447 52.037 -0.257 0.000 0.628 1039 A CB -0.729 18.070 19.000 -0.336 0.000 0.814 1039 A HN 0.484 nan 8.150 nan 0.000 0.444 1040 F N -0.136 119.742 119.950 -0.120 0.000 2.206 1040 F HA -0.029 4.498 4.527 0.000 0.000 0.298 1040 F C 2.138 177.842 175.800 -0.160 0.000 1.090 1040 F CA 1.129 59.058 58.000 -0.118 0.000 1.323 1040 F CB -0.312 38.629 39.000 -0.097 0.000 1.028 1040 F HN 0.116 nan 8.300 nan 0.000 0.492 1041 I N 0.520 121.099 120.570 0.016 0.000 2.252 1041 I HA -0.300 3.870 4.170 0.000 0.000 0.245 1041 I C 2.768 178.781 176.117 -0.173 0.000 1.102 1041 I CA 1.625 62.863 61.300 -0.103 0.000 1.385 1041 I CB -0.889 37.130 38.000 0.032 0.000 1.064 1041 I HN 0.138 nan 8.210 nan 0.000 0.414 1042 K N 0.432 120.751 120.400 -0.135 0.000 2.152 1042 K HA -0.195 4.125 4.320 0.000 0.000 0.206 1042 K C 1.901 178.414 176.600 -0.144 0.000 1.048 1042 K CA 1.493 57.697 56.287 -0.138 0.000 0.933 1042 K CB -0.723 31.702 32.500 -0.125 0.000 0.721 1042 K HN 0.330 nan 8.250 nan 0.000 0.447 1043 E N -0.112 119.993 120.200 -0.157 0.000 2.047 1043 E HA -0.050 4.300 4.350 0.000 0.000 0.191 1043 E C 2.468 178.984 176.600 -0.141 0.000 0.987 1043 E CA 1.292 57.607 56.400 -0.140 0.000 0.799 1043 E CB -0.396 29.216 29.700 -0.147 0.000 0.752 1043 E HN 0.587 nan 8.360 nan 0.000 0.449 1044 A N 1.308 124.006 122.820 -0.204 0.000 1.902 1044 A HA -0.146 4.175 4.320 0.000 0.000 0.217 1044 A C 2.319 179.764 177.584 -0.232 0.000 1.181 1044 A CA 1.094 52.961 52.037 -0.284 0.000 0.623 1044 A CB -0.659 17.991 19.000 -0.583 0.000 0.818 1044 A HN 0.179 nan 8.150 nan 0.000 0.443 1045 I N -0.029 120.408 120.570 -0.222 0.000 2.286 1045 I HA -0.264 3.906 4.170 0.000 0.000 0.248 1045 I C 3.024 179.126 176.117 -0.025 0.000 1.115 1045 I CA 1.700 62.940 61.300 -0.100 0.000 1.392 1045 I CB -0.378 37.530 38.000 -0.153 0.000 1.065 1045 I HN 0.453 nan 8.210 nan 0.000 0.418 1046 K N 0.605 120.974 120.400 -0.052 0.000 2.362 1046 K HA 0.026 4.346 4.320 0.000 0.000 0.200 1046 K C 1.899 178.488 176.600 -0.018 0.000 1.046 1046 K CA 1.441 57.712 56.287 -0.026 0.000 0.952 1046 K CB -1.380 31.094 32.500 -0.044 0.000 0.753 1046 K HN 0.567 nan 8.250 nan 0.000 0.466 1047 S N 0.317 115.997 115.700 -0.033 0.000 2.720 1047 S HA 0.428 4.898 4.470 0.000 0.000 0.222 1047 S C 1.986 176.591 174.600 0.008 0.000 0.958 1047 S CA 0.874 59.061 58.200 -0.022 0.000 0.943 1047 S CB -1.055 62.119 63.200 -0.043 0.000 0.779 1047 S HN 1.330 nan 8.310 nan 0.000 0.526 1048 G N 0.343 109.159 108.800 0.027 0.000 2.692 1048 G HA2 -0.138 3.823 3.960 0.000 0.000 0.339 1048 G HA3 -0.138 3.823 3.960 0.000 0.000 0.339 1048 G C 0.817 175.759 174.900 0.071 0.000 1.226 1048 G CA 2.073 47.204 45.100 0.052 0.000 0.979 1048 G HN 1.741 nan 8.290 nan 0.000 0.549 1049 M N 0.934 120.572 119.600 0.062 0.000 2.341 1049 M HA 0.741 5.221 4.480 0.000 0.000 0.336 1049 M C 0.336 176.687 176.300 0.084 0.000 1.489 1049 M CA 0.332 55.680 55.300 0.079 0.000 1.278 1049 M CB -0.639 31.998 32.600 0.063 0.000 1.657 1049 M HN 0.600 nan 8.290 nan 0.000 0.455 1050 L N 3.602 124.902 121.223 0.128 0.000 2.325 1050 L HA 0.808 5.148 4.340 0.000 0.000 0.279 1050 L C 0.963 177.923 176.870 0.150 0.000 1.054 1050 L CA -0.816 54.095 54.840 0.119 0.000 0.804 1050 L CB 1.787 43.936 42.059 0.150 0.000 1.200 1050 L HN 0.861 nan 8.230 nan 0.000 0.436 1051 G N 0.492 109.307 108.800 0.025 0.000 2.511 1051 G HA2 0.455 4.415 3.960 0.000 0.000 0.316 1051 G HA3 0.455 4.415 3.960 0.000 0.000 0.316 1051 G C 0.709 175.337 174.900 -0.454 0.000 1.210 1051 G CA 0.197 45.269 45.100 -0.047 0.000 0.969 1051 G HN 0.792 nan 8.290 nan 0.000 0.492 1052 A N 0.153 122.637 122.820 -0.561 0.000 1.858 1052 A HA 0.128 4.448 4.320 0.000 0.000 0.216 1052 A C 2.764 180.160 177.584 -0.313 0.000 1.190 1052 A CA 2.700 54.320 52.037 -0.695 0.000 0.617 1052 A CB -1.020 17.890 19.000 -0.151 0.000 0.827 1052 A HN 1.349 nan 8.150 nan 0.000 0.443 1053 A N -0.160 122.563 122.820 -0.161 0.000 1.883 1053 A HA -0.231 4.089 4.320 0.000 0.000 0.217 1053 A C 1.919 179.451 177.584 -0.085 0.000 1.186 1053 A CA 1.865 53.847 52.037 -0.091 0.000 0.624 1053 A CB -0.680 18.288 19.000 -0.053 0.000 0.822 1053 A HN 0.660 nan 8.150 nan 0.000 0.444 1054 E N -0.363 119.782 120.200 -0.092 0.000 2.085 1054 E HA -0.131 4.219 4.350 0.000 0.000 0.194 1054 E C 2.339 178.927 176.600 -0.019 0.000 0.994 1054 E CA 1.060 57.428 56.400 -0.053 0.000 0.801 1054 E CB -0.312 29.363 29.700 -0.043 0.000 0.743 1054 E HN 0.633 nan 8.360 nan 0.000 0.453 1055 A N 1.537 124.339 122.820 -0.030 0.000 1.873 1055 A HA -0.213 4.107 4.320 0.000 0.000 0.215 1055 A C 1.818 179.460 177.584 0.095 0.000 1.186 1055 A CA 1.617 53.757 52.037 0.171 0.000 0.616 1055 A CB -0.754 18.318 19.000 0.119 0.000 0.823 1055 A HN 0.212 nan 8.150 nan 0.000 0.442 1056 N N -0.615 118.064 118.700 -0.036 0.000 2.137 1056 N HA -0.220 4.520 4.740 0.000 0.000 0.190 1056 N C 1.892 177.389 175.510 -0.022 0.000 1.017 1056 N CA 1.578 54.603 53.050 -0.042 0.000 0.859 1056 N CB -0.150 38.304 38.487 -0.055 0.000 1.002 1056 N HN 0.581 nan 8.380 nan 0.000 0.428 1057 K N 1.234 121.624 120.400 -0.016 0.000 2.103 1057 K HA -0.033 4.287 4.320 0.000 0.000 0.204 1057 K C 1.905 178.493 176.600 -0.019 0.000 1.052 1057 K CA 0.713 56.987 56.287 -0.022 0.000 0.945 1057 K CB 0.070 32.555 32.500 -0.026 0.000 0.722 1057 K HN 0.119 nan 8.250 nan 0.000 0.443 1058 I N 0.591 121.172 120.570 0.020 0.000 2.179 1058 I HA -0.264 3.906 4.170 0.000 0.000 0.242 1058 I C 2.160 178.294 176.117 0.028 0.000 1.088 1058 I CA 0.826 62.140 61.300 0.023 0.000 1.357 1058 I CB -0.146 37.882 38.000 0.047 0.000 1.051 1058 I HN -0.026 nan 8.210 nan 0.000 0.409 1059 V N 1.079 121.031 119.914 0.064 0.000 2.255 1059 V HA -0.325 3.795 4.120 0.000 0.000 0.247 1059 V C 2.718 178.752 176.094 -0.101 0.000 1.051 1059 V CA 2.176 64.459 62.300 -0.029 0.000 1.018 1059 V CB -1.045 30.718 31.823 -0.100 0.000 0.641 1059 V HN 0.508 nan 8.190 nan 0.000 0.445 1060 A N -0.258 122.513 122.820 -0.081 0.000 1.902 1060 A HA -0.240 4.080 4.320 0.000 0.000 0.217 1060 A C 1.962 179.470 177.584 -0.127 0.000 1.181 1060 A CA 2.034 54.018 52.037 -0.089 0.000 0.623 1060 A CB -0.617 18.358 19.000 -0.042 0.000 0.818 1060 A HN 0.548 nan 8.150 nan 0.000 0.443 1061 D N -0.654 119.672 120.400 -0.123 0.000 2.183 1061 D HA -0.072 4.568 4.640 0.000 0.000 0.203 1061 D C 1.931 178.068 176.300 -0.271 0.000 0.969 1061 D CA 1.852 55.755 54.000 -0.161 0.000 0.842 1061 D CB -0.301 40.415 40.800 -0.141 0.000 0.957 1061 D HN 0.619 nan 8.370 nan 0.000 0.484 1062 T N -2.413 111.967 114.554 -0.290 0.000 3.069 1062 T HA 0.055 4.405 4.350 0.000 0.000 0.252 1062 T C 0.548 175.020 174.700 -0.380 0.000 1.053 1062 T CA -0.574 61.307 62.100 -0.365 0.000 0.964 1062 T CB 0.370 69.056 68.868 -0.303 0.000 1.005 1062 T HN -0.257 nan 8.240 nan 0.000 0.532 1063 D N 2.172 122.307 120.400 -0.441 0.000 2.400 1063 D HA 0.158 4.798 4.640 0.000 0.000 0.238 1063 D C 1.162 176.890 176.300 -0.954 0.000 1.157 1063 D CA 0.853 54.516 54.000 -0.562 0.000 0.889 1063 D CB 0.485 41.026 40.800 -0.433 0.000 1.199 1063 D HN 0.722 nan 8.370 nan 0.000 0.436 1064 H N 0.679 119.416 119.070 -0.555 0.000 1.452 1064 H HA -0.315 4.241 4.556 0.000 0.000 0.090 1064 H C 0.594 175.639 175.328 -0.472 0.000 0.977 1064 H CA 1.790 57.403 56.048 -0.725 0.000 1.901 1064 H CB -0.995 28.340 29.762 -0.712 0.000 2.257 1064 H HN 0.594 nan 8.280 nan 0.000 0.961 1065 H N 1.115 120.187 119.070 0.004 0.000 2.547 1065 H HA 0.081 4.637 4.556 0.000 0.000 0.274 1065 H C 1.627 176.887 175.328 -0.112 0.000 1.024 1065 H CA 1.034 57.082 56.048 -0.001 0.000 1.155 1065 H CB -0.119 29.648 29.762 0.009 0.000 1.344 1065 H HN 0.547 nan 8.280 nan 0.000 0.598 1066 Q N 0.392 120.045 119.800 -0.244 0.000 2.230 1066 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 1066 Q C 0.610 176.502 176.000 -0.181 0.000 0.963 1066 Q CA 1.166 56.832 55.803 -0.229 0.000 0.866 1066 Q CB 0.516 29.037 28.738 -0.363 0.000 0.931 1066 Q HN 0.400 nan 8.270 nan 0.000 0.452 1067 T N -4.131 110.332 114.554 -0.152 0.000 2.865 1067 T HA 0.690 5.041 4.350 0.000 0.000 0.294 1067 T C -0.060 174.673 174.700 0.056 0.000 1.119 1067 T CA -0.663 61.395 62.100 -0.071 0.000 1.007 1067 T CB 1.838 70.624 68.868 -0.138 0.000 1.225 1067 T HN 0.083 nan 8.240 nan 0.000 0.515 1068 G N -1.046 107.812 108.800 0.096 0.000 2.509 1068 G HA2 0.658 4.618 3.960 0.000 0.000 0.328 1068 G HA3 0.658 4.618 3.960 0.000 0.000 0.328 1068 G C 0.241 175.270 174.900 0.214 0.000 1.194 1068 G CA -0.518 44.690 45.100 0.180 0.000 0.967 1068 G HN 0.970 nan 8.290 nan 0.000 0.488 1072 L N 1.945 123.325 121.223 0.262 0.000 2.482 1072 L HA 0.674 5.014 4.340 0.000 0.000 0.263 1072 L C -1.113 175.968 176.870 0.351 0.000 0.957 1072 L CA -0.919 53.972 54.840 0.086 0.000 0.836 1072 L CB 2.775 44.742 42.059 -0.153 0.000 1.324 1072 L HN 0.743 nan 8.230 nan 0.000 0.406 1073 R N 3.466 124.140 120.500 0.290 0.000 2.439 1073 R HA 0.742 5.082 4.340 0.000 0.000 0.310 1073 R C -1.245 175.110 176.300 0.092 0.000 0.955 1073 R CA -0.551 55.678 56.100 0.216 0.000 0.853 1073 R CB 2.270 32.694 30.300 0.207 0.000 1.171 1073 R HN 0.456 nan 8.270 nan 0.000 0.449 1074 I N 2.028 122.628 120.570 0.050 0.000 2.498 1074 I HA 0.296 4.467 4.170 0.000 0.000 0.290 1074 I C -0.451 175.568 176.117 -0.163 0.000 1.032 1074 I CA -0.830 60.449 61.300 -0.035 0.000 1.073 1074 I CB 2.148 40.161 38.000 0.023 0.000 1.251 1074 I HN 0.416 nan 8.210 nan 0.000 0.426 1075 N N 6.028 124.651 118.700 -0.128 0.000 2.424 1075 N HA 0.278 5.019 4.740 0.000 0.000 0.271 1075 N C -1.262 174.320 175.510 0.119 0.000 0.985 1075 N CA -0.345 52.692 53.050 -0.022 0.000 0.921 1075 N CB 2.345 40.833 38.487 0.001 0.000 1.149 1075 N HN 0.592 nan 8.380 nan 0.000 0.492 1076 Q N 3.025 123.078 119.800 0.422 0.000 2.321 1076 Q HA 0.358 4.699 4.340 0.000 0.000 0.270 1076 Q C -1.851 174.251 176.000 0.171 0.000 1.032 1076 Q CA -0.625 55.279 55.803 0.168 0.000 0.784 1076 Q CB 1.331 30.145 28.738 0.126 0.000 1.264 1076 Q HN 0.505 nan 8.270 nan 0.000 0.448 1077 F N 5.177 125.098 119.950 -0.049 0.000 2.676 1077 F HA 0.514 5.041 4.527 0.000 0.000 0.371 1077 F C 0.505 176.272 175.800 -0.055 0.000 1.141 1077 F CA 0.706 58.668 58.000 -0.064 0.000 1.133 1077 F CB 0.646 39.608 39.000 -0.062 0.000 1.376 1077 F HN 0.892 nan 8.300 nan 0.000 0.491 1078 G N 4.905 113.515 108.800 -0.318 0.000 2.574 1078 G HA2 -0.415 3.545 3.960 0.000 0.000 0.301 1078 G HA3 -0.415 3.545 3.960 0.000 0.000 0.301 1078 G C 0.490 175.349 174.900 -0.068 0.000 1.166 1078 G CA 0.641 45.586 45.100 -0.259 0.000 0.971 1078 G HN 0.760 nan 8.290 nan 0.000 0.542 1079 D N 0.532 120.933 120.400 0.001 0.000 2.342 1079 D HA 0.382 5.022 4.640 0.000 0.000 0.221 1079 D C 0.603 177.005 176.300 0.170 0.000 1.101 1079 D CA 0.388 54.456 54.000 0.112 0.000 0.837 1079 D CB 0.361 41.235 40.800 0.124 0.000 0.938 1079 D HN 0.580 nan 8.370 nan 0.000 0.508 1080 V N 0.514 120.485 119.914 0.094 0.000 2.540 1080 V HA 0.429 4.549 4.120 0.000 0.000 0.302 1080 V C -0.460 175.527 176.094 -0.178 0.000 1.035 1080 V CA -0.744 61.559 62.300 0.006 0.000 0.873 1080 V CB 1.853 33.711 31.823 0.057 0.000 0.992 1080 V HN 0.278 nan 8.190 nan 0.000 0.428 1081 C N 2.575 121.522 119.300 -0.588 0.000 2.898 1081 C HA 0.755 5.215 4.460 0.000 0.000 0.304 1081 C C 0.253 174.748 174.990 -0.824 0.000 1.237 1081 C CA -0.540 58.039 59.018 -0.732 0.000 1.529 1081 C CB 2.361 29.436 27.740 -1.107 0.000 2.021 1081 C HN 0.850 nan 8.230 nan 0.000 0.474 1082 T N 1.871 116.136 114.554 -0.482 0.000 2.807 1082 T HA 0.639 4.989 4.350 0.000 0.000 0.279 1082 T C -0.770 173.761 174.700 -0.283 0.000 0.993 1082 T CA -0.268 61.611 62.100 -0.368 0.000 0.970 1082 T CB 1.239 69.992 68.868 -0.191 0.000 0.950 1082 T HN 0.456 nan 8.240 nan 0.000 0.441 1083 V N 3.802 123.582 119.914 -0.224 0.000 2.531 1083 V HA 0.393 4.513 4.120 0.000 0.000 0.301 1083 V C -0.580 175.511 176.094 -0.006 0.000 1.034 1083 V CA -1.005 61.243 62.300 -0.087 0.000 0.865 1083 V CB 2.008 33.831 31.823 -0.000 0.000 0.995 1083 V HN 0.849 nan 8.190 nan 0.000 0.424 1084 D N 4.026 124.457 120.400 0.052 0.000 2.274 1084 D HA 0.672 5.312 4.640 0.000 0.000 0.239 1084 D C -0.102 176.241 176.300 0.073 0.000 1.104 1084 D CA 0.148 54.231 54.000 0.138 0.000 0.840 1084 D CB 2.509 43.462 40.800 0.255 0.000 1.100 1084 D HN 0.705 nan 8.370 nan 0.000 0.477 1085 A N 1.707 124.545 122.820 0.030 0.000 2.435 1085 A HA 0.507 4.828 4.320 0.000 0.000 0.296 1085 A C -0.031 177.572 177.584 0.033 0.000 1.147 1085 A CA -0.726 51.260 52.037 -0.085 0.000 0.775 1085 A CB 1.699 20.639 19.000 -0.100 0.000 1.340 1085 A HN 0.373 nan 8.150 nan 0.000 0.427 1086 S N -0.194 115.524 115.700 0.030 0.000 2.525 1086 S HA 0.175 4.645 4.470 0.000 0.000 0.285 1086 S C 1.095 175.858 174.600 0.271 0.000 1.283 1086 S CA 0.052 58.356 58.200 0.174 0.000 1.072 1086 S CB 0.034 63.335 63.200 0.168 0.000 0.867 1086 S HN 1.681 nan 8.310 nan 0.000 0.492 1087 V N 3.554 123.633 119.914 0.275 0.000 3.573 1087 V HA 0.229 4.349 4.120 0.000 0.000 0.270 1087 V C 1.998 178.227 176.094 0.225 0.000 1.221 1087 V CA 1.067 63.552 62.300 0.308 0.000 1.163 1087 V CB -1.383 30.687 31.823 0.411 0.000 0.847 1087 V HN 0.867 nan 8.190 nan 0.000 0.468 1088 A N 0.589 123.405 122.820 -0.007 0.000 2.119 1088 A HA 0.059 4.379 4.320 0.000 0.000 0.216 1088 A C 2.270 179.749 177.584 -0.176 0.000 1.152 1088 A CA 1.511 53.420 52.037 -0.213 0.000 0.708 1088 A CB -0.135 18.356 19.000 -0.848 0.000 0.805 1088 A HN 0.626 nan 8.150 nan 0.000 0.460 1089 K N -2.123 118.180 120.400 -0.162 0.000 2.362 1089 K HA 0.293 4.613 4.320 0.000 0.000 0.203 1089 K C -0.728 175.554 176.600 -0.530 0.000 1.198 1089 K CA 0.037 56.098 56.287 -0.377 0.000 0.908 1089 K CB 0.327 32.513 32.500 -0.524 0.000 1.236 1089 K HN 0.338 nan 8.250 nan 0.000 0.487 1090 F N 0.570 120.513 119.950 -0.011 0.000 2.421 1090 F HA 0.319 4.846 4.527 0.000 0.000 0.337 1090 F C 1.161 176.978 175.800 0.028 0.000 1.105 1090 F CA -0.846 57.142 58.000 -0.021 0.000 1.049 1090 F CB 1.480 40.477 39.000 -0.005 0.000 1.139 1090 F HN 0.015 nan 8.300 nan 0.000 0.479 1091 A N 2.976 125.873 122.820 0.128 0.000 2.015 1091 A HA -0.070 4.250 4.320 0.000 0.000 0.219 1091 A C 1.300 178.975 177.584 0.152 0.000 1.163 1091 A CA 0.714 52.802 52.037 0.084 0.000 0.646 1091 A CB -0.276 18.719 19.000 -0.008 0.000 0.806 1091 A HN 0.707 nan 8.150 nan 0.000 0.448 1092 R N -0.440 120.155 120.500 0.159 0.000 2.265 1092 R HA 0.523 4.863 4.340 0.000 0.000 0.319 1092 R C 0.930 177.349 176.300 0.197 0.000 1.006 1092 R CA 0.353 56.537 56.100 0.140 0.000 0.880 1092 R CB 0.982 31.331 30.300 0.082 0.000 1.077 1092 R HN 0.113 nan 8.270 nan 0.000 0.454 1093 A N 4.804 127.761 122.820 0.228 0.000 1.930 1093 A HA -0.020 4.300 4.320 0.000 0.000 0.217 1093 A C 0.030 177.727 177.584 0.188 0.000 1.175 1093 A CA 1.119 53.327 52.037 0.286 0.000 0.627 1093 A CB 0.032 19.291 19.000 0.431 0.000 0.815 1093 A HN 0.662 nan 8.150 nan 0.000 0.443 1094 K N -0.102 120.367 120.400 0.115 0.000 2.427 1094 K HA 0.491 4.811 4.320 0.000 0.000 0.252 1094 K C -0.808 175.812 176.600 0.034 0.000 0.931 1094 K CA -0.861 55.464 56.287 0.064 0.000 0.793 1094 K CB 2.173 34.701 32.500 0.047 0.000 1.211 1094 K HN 0.414 nan 8.250 nan 0.000 0.426 1095 R N 0.744 121.245 120.500 0.002 0.000 2.725 1095 R HA 0.529 4.870 4.340 0.000 0.000 0.277 1095 R C -1.428 174.779 176.300 -0.156 0.000 0.987 1095 R CA -0.594 55.503 56.100 -0.006 0.000 0.901 1095 R CB 1.661 32.013 30.300 0.087 0.000 1.207 1095 R HN 0.476 nan 8.270 nan 0.000 0.463 1096 T N 3.365 117.822 114.554 -0.161 0.000 2.841 1096 T HA 0.713 5.063 4.350 0.000 0.000 0.283 1096 T C -0.797 173.769 174.700 -0.225 0.000 1.000 1096 T CA -0.590 61.319 62.100 -0.318 0.000 0.977 1096 T CB 0.859 69.624 68.868 -0.171 0.000 0.979 1096 T HN 0.609 nan 8.240 nan 0.000 0.446 1097 W N 1.273 122.489 121.300 -0.140 0.000 3.018 1097 W HA 0.748 5.408 4.660 0.000 0.000 0.352 1097 W C -1.532 175.009 176.519 0.036 0.000 1.230 1097 W CA -1.168 56.121 57.345 -0.094 0.000 1.162 1097 W CB 1.614 30.847 29.460 -0.377 0.000 1.483 1097 W HN 0.537 nan 8.180 nan 0.000 0.584 1098 K N 1.106 121.874 120.400 0.613 0.000 2.422 1098 K HA 0.345 4.665 4.320 0.000 0.000 0.251 1098 K C -0.270 176.713 176.600 0.639 0.000 0.933 1098 K CA -0.600 56.007 56.287 0.533 0.000 0.798 1098 K CB 2.514 35.197 32.500 0.306 0.000 1.238 1098 K HN 0.476 nan 8.250 nan 0.000 0.428 1099 S N 2.067 118.094 115.700 0.545 0.000 2.702 1099 S HA 0.126 4.596 4.470 0.000 0.000 0.314 1099 S C 1.059 175.884 174.600 0.375 0.000 1.244 1099 S CA 1.911 60.359 58.200 0.413 0.000 1.058 1099 S CB -0.636 62.756 63.200 0.320 0.000 0.783 1099 S HN 0.987 nan 8.310 nan 0.000 0.503 1100 G N 4.062 113.038 108.800 0.294 0.000 2.179 1100 G HA2 -0.181 3.779 3.960 0.000 0.000 0.260 1100 G HA3 -0.181 3.779 3.960 0.000 0.000 0.260 1100 G C 0.030 175.004 174.900 0.125 0.000 0.977 1100 G CA 0.350 45.588 45.100 0.230 0.000 0.641 1100 G HN 0.852 nan 8.290 nan 0.000 0.533 1101 H N -1.007 118.279 119.070 0.360 0.000 2.524 1101 H HA 0.476 5.032 4.556 0.000 0.000 0.353 1101 H C -0.237 175.297 175.328 0.343 0.000 1.136 1101 H CA -0.833 55.451 56.048 0.392 0.000 1.193 1101 H CB 1.174 31.161 29.762 0.374 0.000 1.558 1101 H HN 0.166 nan 8.280 nan 0.000 0.515 1102 Y N 2.055 122.578 120.300 0.371 0.000 2.457 1102 Y HA 0.074 4.624 4.550 0.000 0.000 0.341 1102 Y C 0.375 176.516 175.900 0.402 0.000 1.240 1102 Y CA 0.470 58.691 58.100 0.201 0.000 1.437 1102 Y CB 0.446 38.955 38.460 0.081 0.000 1.328 1102 Y HN 0.482 nan 8.280 nan 0.000 0.588 1103 F N 0.472 120.608 119.950 0.310 0.000 2.662 1103 F HA 0.501 5.028 4.527 0.000 0.000 0.312 1103 F C -2.088 173.930 175.800 0.363 0.000 1.113 1103 F CA -1.727 56.472 58.000 0.331 0.000 0.951 1103 F CB 1.023 40.224 39.000 0.335 0.000 1.344 1103 F HN 0.294 nan 8.300 nan 0.000 0.462 1104 Y N 1.712 122.205 120.300 0.322 0.000 2.331 1104 Y HA 0.544 5.095 4.550 0.000 0.000 0.338 1104 Y C -0.960 175.070 175.900 0.216 0.000 0.992 1104 Y CA -1.277 56.931 58.100 0.180 0.000 1.121 1104 Y CB 1.464 40.050 38.460 0.210 0.000 1.184 1104 Y HN 0.648 nan 8.280 nan 0.000 0.469 1105 E N 8.957 129.006 120.200 -0.251 0.000 2.183 1105 E HA 0.270 4.620 4.350 0.000 0.000 0.250 1105 E C -2.807 173.486 176.600 -0.512 0.000 0.901 1105 E CA -1.984 54.250 56.400 -0.276 0.000 0.741 1105 E CB 1.370 31.054 29.700 -0.026 0.000 1.182 1105 E HN 0.483 nan 8.360 nan 0.000 0.425 1106 P HA 0.230 nan 4.420 nan 0.000 0.279 1106 P C -0.215 176.995 177.300 -0.150 0.000 1.239 1106 P CA -0.251 62.598 63.100 -0.418 0.000 0.789 1106 P CB 1.209 32.724 31.700 -0.308 0.000 0.933 1107 L N 2.562 123.712 121.223 -0.121 0.000 2.331 1107 L HA 0.317 4.657 4.340 0.000 0.000 0.275 1107 L C 1.918 178.719 176.870 -0.115 0.000 1.022 1107 L CA -1.096 53.661 54.840 -0.138 0.000 0.812 1107 L CB 1.531 43.485 42.059 -0.175 0.000 1.257 1107 L HN 0.070 nan 8.230 nan 0.000 0.435 1108 V N 0.571 120.402 119.914 -0.139 0.000 2.594 1108 V HA -0.224 3.897 4.120 0.000 0.000 0.253 1108 V C 2.305 178.385 176.094 -0.024 0.000 1.069 1108 V CA 2.126 64.362 62.300 -0.106 0.000 1.082 1108 V CB -0.315 31.445 31.823 -0.105 0.000 0.680 1108 V HN 1.029 nan 8.190 nan 0.000 0.469 1109 S N -0.251 115.396 115.700 -0.090 0.000 2.515 1109 S HA 0.161 4.631 4.470 0.000 0.000 0.231 1109 S C 1.710 176.285 174.600 -0.042 0.000 0.987 1109 S CA 1.032 59.178 58.200 -0.091 0.000 0.936 1109 S CB 0.386 63.505 63.200 -0.135 0.000 0.766 1109 S HN 1.091 nan 8.310 nan 0.000 0.528 1110 G N 0.139 108.920 108.800 -0.033 0.000 2.195 1110 G HA2 -0.084 3.876 3.960 0.000 0.000 0.224 1110 G HA3 -0.084 3.876 3.960 0.000 0.000 0.224 1110 G C 0.450 175.343 174.900 -0.011 0.000 0.990 1110 G CA -0.155 44.941 45.100 -0.007 0.000 0.639 1110 G HN 1.065 nan 8.290 nan 0.000 0.514 1111 G N -0.255 108.522 108.800 -0.039 0.000 2.606 1111 G HA2 0.466 4.426 3.960 0.000 0.000 0.252 1111 G HA3 0.466 4.426 3.960 0.000 0.000 0.252 1111 G C -0.317 174.538 174.900 -0.075 0.000 1.206 1111 G CA -0.095 44.980 45.100 -0.043 0.000 0.861 1111 G HN 0.363 nan 8.290 nan 0.000 0.561 1112 N N -0.078 118.555 118.700 -0.112 0.000 2.352 1112 N HA 0.390 5.130 4.740 0.000 0.000 0.291 1112 N C -1.019 174.405 175.510 -0.144 0.000 1.040 1112 N CA -0.361 52.586 53.050 -0.171 0.000 0.864 1112 N CB 2.397 40.548 38.487 -0.561 0.000 1.440 1112 N HN 0.274 nan 8.380 nan 0.000 0.483 1113 L N 1.848 123.027 121.223 -0.073 0.000 2.362 1113 L HA 0.625 4.965 4.340 0.000 0.000 0.271 1113 L C -0.509 176.430 176.870 0.114 0.000 1.002 1113 L CA -0.805 54.023 54.840 -0.020 0.000 0.818 1113 L CB 2.159 44.142 42.059 -0.127 0.000 1.298 1113 L HN 0.242 nan 8.230 nan 0.000 0.420 1114 L N 2.118 123.427 121.223 0.142 0.000 2.342 1114 L HA 0.770 5.111 4.340 0.000 0.000 0.276 1114 L C 0.072 176.954 176.870 0.021 0.000 0.997 1114 L CA -0.179 54.760 54.840 0.165 0.000 0.838 1114 L CB 1.764 43.922 42.059 0.165 0.000 1.224 1114 L HN 0.779 nan 8.230 nan 0.000 0.416 1115 G N 2.346 110.828 108.800 -0.530 0.000 2.798 1115 G HA2 0.795 4.755 3.960 0.000 0.000 0.286 1115 G HA3 0.795 4.755 3.960 0.000 0.000 0.286 1115 G C -1.726 172.105 174.900 -1.781 0.000 1.389 1115 G CA -0.502 43.690 45.100 -1.513 0.000 0.894 1115 G HN 0.217 nan 8.290 nan 0.000 0.488 1116 V N -0.732 117.930 119.914 -2.086 0.000 2.932 1116 V HA 0.576 4.696 4.120 0.000 0.000 0.307 1116 V C -1.599 173.907 176.094 -0.980 0.000 1.147 1116 V CA -0.575 61.006 62.300 -1.198 0.000 0.951 1116 V CB 2.311 33.523 31.823 -1.018 0.000 1.031 1116 V HN 0.788 nan 8.190 nan 0.000 0.426 1117 W N 2.385 123.410 121.300 -0.458 0.000 2.632 1117 W HA 0.788 5.448 4.660 0.000 0.000 0.328 1117 W C -0.682 175.721 176.519 -0.193 0.000 1.044 1117 W CA -0.737 56.333 57.345 -0.458 0.000 1.225 1117 W CB 2.160 31.026 29.460 -0.990 0.000 1.396 1117 W HN 0.348 nan 8.180 nan 0.000 0.499 1118 V N 4.348 124.410 119.914 0.247 0.000 2.628 1118 V HA 0.418 4.538 4.120 0.000 0.000 0.306 1118 V C -0.633 175.590 176.094 0.216 0.000 1.045 1118 V CA -1.017 61.421 62.300 0.229 0.000 0.905 1118 V CB 1.782 33.732 31.823 0.212 0.000 0.997 1118 V HN 0.206 nan 8.190 nan 0.000 0.436 1119 L N 6.965 128.318 121.223 0.217 0.000 2.506 1119 L HA 0.423 4.763 4.340 0.000 0.000 0.247 1119 L C -1.482 175.528 176.870 0.234 0.000 1.141 1119 L CA -1.182 53.781 54.840 0.204 0.000 0.973 1119 L CB 1.322 43.517 42.059 0.228 0.000 1.319 1119 L HN 0.441 nan 8.230 nan 0.000 0.455 1120 P HA 0.043 nan 4.420 nan 0.000 0.240 1120 P C -0.017 177.152 177.300 -0.218 0.000 1.190 1120 P CA 0.561 63.694 63.100 0.056 0.000 0.781 1120 P CB 1.100 32.801 31.700 0.001 0.000 0.931 1121 E N -1.110 118.966 120.200 -0.207 0.000 2.433 1121 E HA 0.184 4.535 4.350 0.000 0.000 0.273 1121 E C 0.211 176.690 176.600 -0.202 0.000 0.950 1121 E CA -0.555 55.566 56.400 -0.465 0.000 0.796 1121 E CB 1.220 30.806 29.700 -0.190 0.000 1.330 1121 E HN -0.301 nan 8.360 nan 0.000 0.455 1122 E N 0.084 120.155 120.200 -0.215 0.000 2.106 1122 E HA -0.120 4.230 4.350 0.000 0.000 0.192 1122 E C 0.306 176.657 176.600 -0.414 0.000 0.984 1122 E CA 1.679 57.962 56.400 -0.195 0.000 0.806 1122 E CB 0.116 29.564 29.700 -0.419 0.000 0.750 1122 E HN 0.539 nan 8.360 nan 0.000 0.458 1123 Y N -0.934 119.415 120.300 0.082 0.000 2.612 1123 Y HA 0.407 4.958 4.550 0.000 0.000 0.250 1123 Y C 0.231 176.176 175.900 0.075 0.000 1.175 1123 Y CA -0.493 57.664 58.100 0.095 0.000 1.205 1123 Y CB 0.762 39.297 38.460 0.124 0.000 1.201 1123 Y HN -0.199 nan 8.280 nan 0.000 0.532 1124 R N 0.941 121.523 120.500 0.136 0.000 2.604 1124 R HA 0.454 4.794 4.340 0.000 0.000 0.281 1124 R C -1.460 174.875 176.300 0.058 0.000 1.020 1124 R CA -0.653 55.506 56.100 0.100 0.000 0.899 1124 R CB 1.379 31.739 30.300 0.100 0.000 1.205 1124 R HN -0.019 nan 8.270 nan 0.000 0.450 1125 K N 4.175 124.595 120.400 0.034 0.000 2.207 1125 K HA 0.527 4.848 4.320 0.000 0.000 0.255 1125 K C -0.684 176.052 176.600 0.226 0.000 0.941 1125 K CA -0.682 55.640 56.287 0.058 0.000 0.825 1125 K CB 1.945 34.309 32.500 -0.226 0.000 1.119 1125 K HN 0.423 nan 8.250 nan 0.000 0.430 1126 I N 1.169 121.916 120.570 0.296 0.000 2.533 1126 I HA 0.500 4.670 4.170 0.000 0.000 0.290 1126 I C 0.104 176.418 176.117 0.329 0.000 1.056 1126 I CA -0.576 60.899 61.300 0.291 0.000 1.057 1126 I CB 2.223 40.256 38.000 0.055 0.000 1.240 1126 I HN 0.813 nan 8.210 nan 0.000 0.423 1127 G N 4.694 113.658 108.800 0.274 0.000 2.706 1127 G HA2 0.807 4.768 3.960 0.000 0.000 0.307 1127 G HA3 0.807 4.768 3.960 0.000 0.000 0.307 1127 G C -1.714 173.185 174.900 -0.002 0.000 1.307 1127 G CA -0.501 44.557 45.100 -0.070 0.000 0.790 1127 G HN 0.563 nan 8.290 nan 0.000 0.503 1128 F N -2.521 117.060 119.950 -0.616 0.000 2.693 1128 F HA 0.849 5.376 4.527 0.000 0.000 0.309 1128 F C -2.298 172.926 175.800 -0.959 0.000 1.129 1128 F CA -2.165 55.522 58.000 -0.522 0.000 0.948 1128 F CB 1.441 40.187 39.000 -0.423 0.000 1.315 1128 F HN 0.408 nan 8.300 nan 0.000 0.447 1129 F N 1.176 120.924 119.950 -0.337 0.000 2.557 1129 F HA 0.424 4.952 4.527 0.000 0.000 0.316 1129 F C -1.455 174.261 175.800 -0.139 0.000 1.141 1129 F CA -0.841 56.935 58.000 -0.372 0.000 0.922 1129 F CB 1.730 40.490 39.000 -0.400 0.000 1.194 1129 F HN 0.546 nan 8.300 nan 0.000 0.443 1130 W N 3.704 125.064 121.300 0.101 0.000 2.358 1130 W HA 0.396 5.056 4.660 0.000 0.000 0.307 1130 W C 0.446 177.001 176.519 0.061 0.000 1.203 1130 W CA -0.190 57.227 57.345 0.120 0.000 1.279 1130 W CB 0.860 30.374 29.460 0.090 0.000 1.264 1130 W HN 0.484 nan 8.180 nan 0.000 0.474 1134 S N -0.975 114.788 115.700 0.106 0.000 2.549 1134 S HA 0.437 4.907 4.470 0.000 0.000 0.225 1134 S C 1.741 176.404 174.600 0.105 0.000 1.039 1134 S CA 0.550 58.808 58.200 0.097 0.000 0.942 1134 S CB 0.937 64.207 63.200 0.116 0.000 0.881 1134 S HN 0.597 nan 8.310 nan 0.000 0.503 1135 G N 1.776 110.668 108.800 0.153 0.000 2.148 1135 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 1135 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 1135 G C 0.032 175.116 174.900 0.306 0.000 0.981 1135 G CA 0.111 45.330 45.100 0.199 0.000 0.670 1135 G HN 0.604 nan 8.290 nan 0.000 0.528 1136 R N -0.733 119.895 120.500 0.214 0.000 2.404 1136 R HA 0.521 4.862 4.340 0.000 0.000 0.291 1136 R C -0.016 176.231 176.300 -0.088 0.000 1.025 1136 R CA -0.105 56.003 56.100 0.013 0.000 0.991 1136 R CB 1.479 31.679 30.300 -0.166 0.000 1.053 1136 R HN 0.292 nan 8.270 nan 0.000 0.479 1137 C N 5.474 124.464 119.300 -0.517 0.000 2.239 1137 C HA 0.440 4.900 4.460 0.000 0.000 0.323 1137 C C -0.565 174.110 174.990 -0.525 0.000 1.205 1137 C CA -0.833 57.647 59.018 -0.896 0.000 1.584 1137 C CB -1.248 25.549 27.740 -1.573 0.000 2.201 1137 C HN 0.624 nan 8.230 nan 0.000 0.475 1138 F N 5.045 124.813 119.950 -0.303 0.000 2.427 1138 F HA 0.508 5.035 4.527 0.000 0.000 0.352 1138 F C 1.129 176.827 175.800 -0.171 0.000 1.100 1138 F CA 0.211 58.104 58.000 -0.179 0.000 1.191 1138 F CB 0.689 39.685 39.000 -0.006 0.000 1.128 1138 F HN 0.434 nan 8.300 nan 0.000 0.533 1139 R N 3.716 124.176 120.500 -0.067 0.000 2.604 1139 R HA 0.802 5.142 4.340 0.000 0.000 0.287 1139 R C -1.073 175.399 176.300 0.287 0.000 0.970 1139 R CA -0.971 55.121 56.100 -0.013 0.000 0.946 1139 R CB 2.414 32.453 30.300 -0.435 0.000 1.127 1139 R HN 0.738 nan 8.270 nan 0.000 0.473 1140 I N 0.730 121.555 120.570 0.425 0.000 3.004 1140 I HA 0.299 4.469 4.170 0.000 0.000 0.305 1140 I C -1.603 174.805 176.117 0.485 0.000 1.312 1140 I CA -0.597 60.962 61.300 0.431 0.000 0.992 1140 I CB 2.534 40.694 38.000 0.267 0.000 1.282 1140 I HN 0.832 nan 8.210 nan 0.000 0.449 1141 E N 5.363 125.842 120.200 0.465 0.000 2.367 1141 E HA 0.663 5.013 4.350 0.000 0.000 0.273 1141 E C -1.597 175.200 176.600 0.328 0.000 0.903 1141 E CA -1.090 55.552 56.400 0.404 0.000 0.764 1141 E CB 2.237 32.089 29.700 0.253 0.000 1.252 1141 E HN 0.517 nan 8.360 nan 0.000 0.446 1142 R N 0.964 121.580 120.500 0.195 0.000 2.532 1142 R HA 0.485 4.825 4.340 0.000 0.000 0.297 1142 R C -0.969 175.357 176.300 0.044 0.000 0.984 1142 R CA -0.895 55.232 56.100 0.045 0.000 0.884 1142 R CB 2.055 32.232 30.300 -0.205 0.000 1.182 1142 R HN 0.742 nan 8.270 nan 0.000 0.442 1143 R N 0.928 121.497 120.500 0.116 0.000 2.686 1143 R HA 0.793 5.133 4.340 0.000 0.000 0.283 1143 R C -1.521 174.915 176.300 0.227 0.000 0.978 1143 R CA -0.910 55.312 56.100 0.203 0.000 0.897 1143 R CB 2.023 32.497 30.300 0.290 0.000 1.192 1143 R HN 0.527 nan 8.270 nan 0.000 0.457 1144 A N 3.418 126.375 122.820 0.228 0.000 2.317 1144 A HA 0.815 5.135 4.320 0.000 0.000 0.327 1144 A C -0.963 176.768 177.584 0.246 0.000 1.178 1144 A CA -0.745 51.379 52.037 0.146 0.000 0.817 1144 A CB 0.447 19.588 19.000 0.235 0.000 1.189 1144 A HN 0.706 nan 8.150 nan 0.000 0.489 1145 F N 0.422 120.500 119.950 0.214 0.000 2.693 1145 F HA 0.798 5.325 4.527 0.000 0.000 0.309 1145 F C -3.181 172.739 175.800 0.201 0.000 1.129 1145 F CA -2.500 55.567 58.000 0.113 0.000 0.948 1145 F CB 1.393 40.446 39.000 0.088 0.000 1.315 1145 F HN 0.345 nan 8.300 nan 0.000 0.447 1146 P HA 0.521 nan 4.420 nan 0.000 0.284 1146 P C -1.377 176.125 177.300 0.337 0.000 1.258 1146 P CA -0.510 62.744 63.100 0.258 0.000 0.824 1146 P CB 2.513 34.300 31.700 0.146 0.000 1.038 1147 V N 1.527 121.642 119.914 0.334 0.000 2.610 1147 V HA 0.526 4.646 4.120 0.000 0.000 0.298 1147 V C 0.849 177.077 176.094 0.224 0.000 1.067 1147 V CA 0.228 62.677 62.300 0.249 0.000 0.894 1147 V CB 0.769 32.669 31.823 0.127 0.000 1.015 1147 V HN 1.078 nan 8.190 nan 0.000 0.432 1148 G N 6.856 115.720 108.800 0.107 0.000 2.596 1148 G HA2 -0.207 3.753 3.960 0.000 0.000 0.295 1148 G HA3 -0.207 3.753 3.960 0.000 0.000 0.295 1148 G C -0.856 174.016 174.900 -0.046 0.000 1.240 1148 G CA 0.490 45.605 45.100 0.025 0.000 0.985 1148 G HN 0.725 nan 8.290 nan 0.000 0.555 1149 P HA 0.265 nan 4.420 nan 0.000 0.257 1149 P C -0.436 176.657 177.300 -0.345 0.000 1.281 1149 P CA 0.629 63.528 63.100 -0.334 0.000 0.826 1149 P CB 0.099 31.506 31.700 -0.489 0.000 1.237 1150 Y N -0.594 119.772 120.300 0.110 0.000 2.602 1150 Y HA 0.534 5.084 4.550 0.000 0.000 0.330 1150 Y C 0.880 176.850 175.900 0.117 0.000 1.114 1150 Y CA -0.990 57.153 58.100 0.072 0.000 1.182 1150 Y CB 0.660 39.158 38.460 0.063 0.000 1.305 1150 Y HN -0.386 nan 8.280 nan 0.000 0.502 1151 T N 2.092 116.766 114.554 0.199 0.000 2.792 1151 T HA 0.580 4.930 4.350 0.000 0.000 0.280 1151 T C -1.091 173.665 174.700 0.092 0.000 0.990 1151 T CA -0.432 61.764 62.100 0.160 0.000 0.960 1151 T CB 0.285 69.206 68.868 0.088 0.000 0.939 1151 T HN 0.241 nan 8.240 nan 0.000 0.439 1155 Q N 3.346 123.179 119.800 0.055 0.000 2.307 1155 Q HA 0.710 5.050 4.340 0.000 0.000 0.262 1155 Q C -1.612 174.474 176.000 0.143 0.000 0.961 1155 Q CA -0.457 55.444 55.803 0.162 0.000 0.882 1155 Q CB 1.955 30.843 28.738 0.249 0.000 1.264 1155 Q HN 0.632 nan 8.270 nan 0.000 0.446 1156 A N 3.410 126.337 122.820 0.179 0.000 2.332 1156 A HA 0.597 4.917 4.320 0.000 0.000 0.300 1156 A C -0.949 176.699 177.584 0.107 0.000 1.153 1156 A CA -0.526 51.531 52.037 0.034 0.000 0.764 1156 A CB 1.654 20.773 19.000 0.198 0.000 1.174 1156 A HN 0.676 nan 8.150 nan 0.000 0.467 1157 T N 1.984 116.489 114.554 -0.082 0.000 2.807 1157 T HA 0.584 4.934 4.350 0.000 0.000 0.279 1157 T C -0.659 173.848 174.700 -0.321 0.000 0.993 1157 T CA -0.458 61.615 62.100 -0.046 0.000 0.970 1157 T CB 1.486 70.394 68.868 0.067 0.000 0.950 1157 T HN 0.673 nan 8.240 nan 0.000 0.441 1158 E N 2.006 121.892 120.200 -0.524 0.000 2.293 1158 E HA 0.659 5.009 4.350 0.000 0.000 0.270 1158 E C -1.873 174.393 176.600 -0.556 0.000 0.879 1158 E CA -0.777 55.145 56.400 -0.796 0.000 0.756 1158 E CB 2.535 31.096 29.700 -1.898 0.000 1.208 1158 E HN 0.437 nan 8.360 nan 0.000 0.428 1159 V N 2.422 122.036 119.914 -0.500 0.000 2.924 1159 V HA 0.478 4.598 4.120 0.000 0.000 0.300 1159 V C 0.265 176.127 176.094 -0.388 0.000 1.227 1159 V CA 0.517 62.481 62.300 -0.560 0.000 0.954 1159 V CB 1.641 32.865 31.823 -0.998 0.000 1.055 1159 V HN 0.913 nan 8.190 nan 0.000 0.429 1160 G N 4.167 112.772 108.800 -0.325 0.000 2.341 1160 G HA2 0.066 4.026 3.960 0.000 0.000 0.292 1160 G HA3 0.066 4.026 3.960 0.000 0.000 0.292 1160 G C 1.459 176.257 174.900 -0.169 0.000 1.021 1160 G CA 1.327 46.297 45.100 -0.217 0.000 0.905 1160 G HN 2.692 nan 8.290 nan 0.000 0.508 1161 G N -1.290 107.404 108.800 -0.177 0.000 2.179 1161 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 1161 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 1161 G C 0.259 175.081 174.900 -0.129 0.000 0.977 1161 G CA 1.277 46.304 45.100 -0.122 0.000 0.641 1161 G HN 1.453 nan 8.290 nan 0.000 0.533 1162 K N 0.587 120.876 120.400 -0.185 0.000 2.394 1162 K HA 0.689 5.009 4.320 0.000 0.000 0.260 1162 K C -0.134 176.317 176.600 -0.249 0.000 0.967 1162 K CA -1.003 55.186 56.287 -0.163 0.000 0.855 1162 K CB 0.578 32.999 32.500 -0.132 0.000 1.101 1162 K HN 0.180 nan 8.250 nan 0.000 0.433 1163 I N 3.019 123.448 120.570 -0.236 0.000 2.336 1163 I HA 0.173 4.343 4.170 0.000 0.000 0.292 1163 I C -0.371 175.523 176.117 -0.373 0.000 0.991 1163 I CA -0.583 60.483 61.300 -0.391 0.000 1.227 1163 I CB 1.951 39.727 38.000 -0.373 0.000 1.366 1163 I HN 0.525 nan 8.210 nan 0.000 0.466 1164 S N 6.094 121.555 115.700 -0.398 0.000 2.449 1164 S HA 0.598 5.068 4.470 0.000 0.000 0.310 1164 S C -0.615 173.783 174.600 -0.337 0.000 1.096 1164 S CA -0.497 57.554 58.200 -0.248 0.000 1.095 1164 S CB 0.780 63.895 63.200 -0.142 0.000 1.007 1164 S HN 0.245 nan 8.310 nan 0.000 0.474 1165 F N 1.630 121.631 119.950 0.085 0.000 2.422 1165 F HA 0.622 5.149 4.527 0.000 0.000 0.333 1165 F C 0.078 175.907 175.800 0.049 0.000 1.095 1165 F CA -0.824 57.209 58.000 0.055 0.000 1.038 1165 F CB 1.337 40.421 39.000 0.139 0.000 1.156 1165 F HN 0.167 nan 8.300 nan 0.000 0.483 1166 V N 3.577 123.547 119.914 0.093 0.000 2.588 1166 V HA 0.438 4.558 4.120 0.000 0.000 0.304 1166 V C -0.932 175.032 176.094 -0.217 0.000 1.042 1166 V CA -0.961 61.325 62.300 -0.023 0.000 0.877 1166 V CB 1.769 33.530 31.823 -0.104 0.000 0.996 1166 V HN 0.483 nan 8.190 nan 0.000 0.425 1167 F N 3.845 123.743 119.950 -0.088 0.000 2.495 1167 F HA 0.769 5.296 4.527 0.000 0.000 0.327 1167 F C -0.492 175.257 175.800 -0.084 0.000 1.103 1167 F CA -0.634 57.399 58.000 0.056 0.000 0.949 1167 F CB 1.838 40.958 39.000 0.201 0.000 1.142 1167 F HN 0.356 nan 8.300 nan 0.000 0.457 1168 Y N 1.197 121.737 120.300 0.399 0.000 2.545 1168 Y HA 0.666 5.216 4.550 0.000 0.000 0.348 1168 Y C -0.702 175.330 175.900 0.220 0.000 1.002 1168 Y CA -1.351 56.933 58.100 0.306 0.000 1.039 1168 Y CB 1.852 40.493 38.460 0.302 0.000 1.271 1168 Y HN 0.370 nan 8.280 nan 0.000 0.467 1169 V N 2.828 122.826 119.914 0.139 0.000 2.555 1169 V HA 0.441 4.561 4.120 0.000 0.000 0.302 1169 V C -0.711 175.240 176.094 -0.238 0.000 1.038 1169 V CA -1.110 60.940 62.300 -0.418 0.000 0.887 1169 V CB 1.619 32.948 31.823 -0.823 0.000 0.991 1169 V HN 0.772 nan 8.190 nan 0.000 0.434 1170 K N 4.141 124.278 120.400 -0.438 0.000 2.349 1170 K HA 0.274 4.594 4.320 0.000 0.000 0.289 1170 K C 0.676 176.979 176.600 -0.495 0.000 1.064 1170 K CA 0.185 56.002 56.287 -0.784 0.000 0.947 1170 K CB 1.250 33.080 32.500 -1.116 0.000 1.007 1170 K HN 0.764 nan 8.250 nan 0.000 0.478 1171 V N 0.005 119.671 119.914 -0.413 0.000 3.590 1171 V HA 0.197 4.318 4.120 0.000 0.000 0.265 1171 V C 0.329 176.290 176.094 -0.222 0.000 1.239 1171 V CA 0.051 62.191 62.300 -0.267 0.000 1.117 1171 V CB 0.607 32.313 31.823 -0.195 0.000 0.818 1171 V HN 0.513 nan 8.190 nan 0.000 0.451 1172 S N -0.232 115.295 115.700 -0.287 0.000 2.543 1172 S HA 0.426 4.896 4.470 0.000 0.000 0.274 1172 S C -0.210 174.256 174.600 -0.224 0.000 1.149 1172 S CA -0.466 57.613 58.200 -0.201 0.000 0.866 1172 S CB 1.677 64.793 63.200 -0.140 0.000 1.111 1172 S HN 0.226 nan 8.310 nan 0.000 0.457 1173 N N 1.819 120.446 118.700 -0.123 0.000 2.515 1173 N HA 0.071 4.811 4.740 0.000 0.000 0.185 1173 N C -0.509 175.012 175.510 0.019 0.000 1.109 1173 N CA 0.480 53.501 53.050 -0.048 0.000 0.903 1173 N CB -0.016 38.477 38.487 0.011 0.000 0.969 1173 N HN 0.608 nan 8.380 nan 0.000 0.450 1174 D N 0.491 120.869 120.400 -0.036 0.000 2.349 1174 D HA 0.177 4.817 4.640 0.000 0.000 0.232 1174 D C -1.676 174.567 176.300 -0.095 0.000 1.071 1174 D CA -2.226 51.757 54.000 -0.028 0.000 0.832 1174 D CB 1.957 42.751 40.800 -0.009 0.000 1.086 1174 D HN 0.004 nan 8.370 nan 0.000 0.504 1175 P HA -0.059 nan 4.420 nan 0.000 0.229 1175 P C -0.491 176.776 177.300 -0.056 0.000 1.160 1175 P CA 0.391 63.416 63.100 -0.127 0.000 0.777 1175 P CB 0.217 31.786 31.700 -0.218 0.000 0.814 1176 E N -0.715 119.458 120.200 -0.046 0.000 2.297 1176 E HA -0.151 4.199 4.350 0.000 0.000 0.228 1176 E C -0.366 176.228 176.600 -0.009 0.000 1.213 1176 E CA 0.310 56.697 56.400 -0.022 0.000 0.712 1176 E CB -1.816 27.868 29.700 -0.027 0.000 1.202 1176 E HN 0.216 nan 8.360 nan 0.000 0.376 1177 S N -0.129 115.565 115.700 -0.010 0.000 2.542 1177 S HA 0.257 4.727 4.470 0.000 0.000 0.276 1177 S C -1.530 173.069 174.600 -0.002 0.000 1.148 1177 S CA -0.967 57.237 58.200 0.007 0.000 0.886 1177 S CB 1.476 64.692 63.200 0.028 0.000 1.109 1177 S HN 0.162 nan 8.310 nan 0.000 0.458 1178 D N 3.241 123.644 120.400 0.004 0.000 2.253 1178 D HA 0.496 5.136 4.640 0.000 0.000 0.249 1178 D C -2.343 173.948 176.300 -0.015 0.000 1.049 1178 D CA -1.217 52.781 54.000 -0.003 0.000 0.929 1178 D CB 1.095 41.893 40.800 -0.004 0.000 1.176 1178 D HN 0.260 nan 8.370 nan 0.000 0.437 1179 P HA 0.274 nan 4.420 nan 0.000 0.273 1179 P C -0.429 176.842 177.300 -0.048 0.000 1.250 1179 P CA -0.276 62.794 63.100 -0.050 0.000 0.793 1179 P CB 0.601 32.267 31.700 -0.058 0.000 1.011 1180 I N -3.591 116.943 120.570 -0.060 0.000 3.002 1180 I HA 0.667 4.837 4.170 0.000 0.000 0.310 1180 I C -2.737 173.349 176.117 -0.051 0.000 1.087 1180 I CA -3.356 57.917 61.300 -0.045 0.000 1.017 1180 I CB 1.450 39.430 38.000 -0.034 0.000 1.226 1180 I HN 0.059 nan 8.210 nan 0.000 0.443 1181 P HA 0.047 nan 4.420 nan 0.000 0.267 1181 P C -0.617 176.671 177.300 -0.020 0.000 1.201 1181 P CA -0.173 62.910 63.100 -0.028 0.000 0.775 1181 P CB 0.352 32.043 31.700 -0.015 0.000 0.854 1182 L N 2.999 124.212 121.223 -0.016 0.000 2.452 1182 L HA 0.338 4.678 4.340 0.000 0.000 0.267 1182 L C 0.011 176.907 176.870 0.043 0.000 1.188 1182 L CA 0.688 55.530 54.840 0.003 0.000 0.821 1182 L CB 0.181 42.239 42.059 -0.002 0.000 1.102 1182 L HN 0.525 nan 8.230 nan 0.000 0.470 1183 Q N 2.145 121.995 119.800 0.083 0.000 2.738 1183 Q HA 0.806 5.147 4.340 0.000 0.000 0.301 1183 Q C -1.477 174.646 176.000 0.205 0.000 0.901 1183 Q CA -0.452 55.432 55.803 0.134 0.000 0.756 1183 Q CB 1.400 30.226 28.738 0.146 0.000 1.463 1183 Q HN 0.749 nan 8.270 nan 0.000 0.432 1184 S N -0.623 115.229 115.700 0.254 0.000 2.611 1184 S HA 0.766 5.237 4.470 0.000 0.000 0.268 1184 S C -0.925 173.887 174.600 0.354 0.000 1.156 1184 S CA -0.996 57.419 58.200 0.358 0.000 0.817 1184 S CB 1.524 64.946 63.200 0.371 0.000 1.122 1184 S HN 0.604 nan 8.310 nan 0.000 0.466 1185 R N 0.527 121.268 120.500 0.402 0.000 2.690 1185 R HA 0.305 4.645 4.340 0.000 0.000 0.419 1185 R C -0.278 176.177 176.300 0.258 0.000 1.090 1185 R CA -0.313 55.979 56.100 0.321 0.000 1.064 1185 R CB -0.379 30.108 30.300 0.311 0.000 1.391 1185 R HN 0.712 nan 8.270 nan 0.000 0.586 1186 D N 0.065 120.673 120.400 0.346 0.000 2.178 1186 D HA -0.215 4.426 4.640 0.000 0.000 0.201 1186 D C 1.409 177.813 176.300 0.174 0.000 0.980 1186 D CA 1.260 55.447 54.000 0.310 0.000 0.842 1186 D CB 0.178 41.249 40.800 0.452 0.000 0.948 1186 D HN 0.242 nan 8.370 nan 0.000 0.472 1187 Y N 2.003 122.375 120.300 0.120 0.000 2.133 1187 Y HA -0.225 4.325 4.550 0.000 0.000 0.287 1187 Y C 2.459 178.366 175.900 0.012 0.000 1.134 1187 Y CA 1.802 59.946 58.100 0.073 0.000 1.133 1187 Y CB -0.572 37.947 38.460 0.100 0.000 0.987 1187 Y HN -0.151 nan 8.280 nan 0.000 0.502 1188 T N 0.799 115.348 114.554 -0.009 0.000 2.643 1188 T HA -0.204 4.146 4.350 0.000 0.000 0.264 1188 T C 2.120 176.652 174.700 -0.281 0.000 1.045 1188 T CA 1.788 63.822 62.100 -0.109 0.000 1.155 1188 T CB -0.952 67.966 68.868 0.083 0.000 0.863 1188 T HN 0.481 nan 8.240 nan 0.000 0.420 1189 A N 1.083 123.698 122.820 -0.341 0.000 1.940 1189 A HA 0.025 4.346 4.320 0.000 0.000 0.219 1189 A C 2.035 179.261 177.584 -0.596 0.000 1.176 1189 A CA 1.250 52.892 52.037 -0.658 0.000 0.631 1189 A CB -0.703 17.432 19.000 -1.442 0.000 0.814 1189 A HN 0.527 nan 8.150 nan 0.000 0.446 1190 L N -1.477 119.506 121.223 -0.401 0.000 2.628 1190 L HA 0.323 4.664 4.340 0.000 0.000 0.229 1190 L C 1.297 178.012 176.870 -0.258 0.000 1.137 1190 L CA 0.207 54.901 54.840 -0.244 0.000 0.909 1190 L CB -0.304 41.744 42.059 -0.018 0.000 1.137 1190 L HN 0.479 nan 8.230 nan 0.000 0.470 1191 A N 0.680 123.273 122.820 -0.377 0.000 2.704 1191 A HA -0.172 4.148 4.320 0.000 0.000 0.299 1191 A C 1.514 178.845 177.584 -0.421 0.000 1.507 1191 A CA 0.807 52.591 52.037 -0.421 0.000 0.776 1191 A CB -1.915 16.905 19.000 -0.298 0.000 1.027 1191 A HN 0.991 nan 8.150 nan 0.000 0.475 1192 G N -1.704 106.768 108.800 -0.546 0.000 2.168 1192 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 1192 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 1192 G C 0.183 175.058 174.900 -0.042 0.000 0.977 1192 G CA 1.183 46.125 45.100 -0.264 0.000 0.659 1192 G HN 1.666 nan 8.290 nan 0.000 0.533 1193 R N 0.961 121.435 120.500 -0.045 0.000 2.204 1193 R HA 0.380 4.720 4.340 0.000 0.000 0.341 1193 R C -0.654 175.700 176.300 0.091 0.000 1.035 1193 R CA -0.738 55.376 56.100 0.023 0.000 0.887 1193 R CB 0.259 30.563 30.300 0.008 0.000 1.114 1193 R HN 0.121 nan 8.270 nan 0.000 0.473 1194 D N 3.284 123.742 120.400 0.097 0.000 2.423 1194 D HA -0.044 4.596 4.640 0.000 0.000 0.238 1194 D C 0.179 176.555 176.300 0.126 0.000 1.142 1194 D CA 0.686 54.759 54.000 0.122 0.000 0.884 1194 D CB 0.470 41.324 40.800 0.090 0.000 1.199 1194 D HN 0.551 nan 8.370 nan 0.000 0.438 1195 N N -0.337 118.451 118.700 0.147 0.000 2.714 1195 N HA -0.204 4.536 4.740 0.000 0.000 0.252 1195 N C -0.385 175.221 175.510 0.160 0.000 1.014 1195 N CA 0.816 53.933 53.050 0.112 0.000 0.735 1195 N CB -1.286 37.225 38.487 0.039 0.000 0.924 1195 N HN 0.517 nan 8.380 nan 0.000 0.540 1196 A N 0.524 123.521 122.820 0.295 0.000 2.466 1196 A HA 0.374 4.694 4.320 0.000 0.000 0.238 1196 A C -1.382 176.423 177.584 0.369 0.000 1.074 1196 A CA -0.458 51.768 52.037 0.315 0.000 0.774 1196 A CB 0.231 19.447 19.000 0.360 0.000 1.015 1196 A HN 0.201 nan 8.150 nan 0.000 0.498 1197 P HA 0.299 nan 4.420 nan 0.000 0.280 1197 P C 0.043 177.539 177.300 0.326 0.000 1.272 1197 P CA -0.147 63.097 63.100 0.240 0.000 0.819 1197 P CB 0.985 32.764 31.700 0.132 0.000 1.122 1198 T N -1.777 112.922 114.554 0.242 0.000 2.770 1198 T HA 0.143 4.493 4.350 0.000 0.000 0.281 1198 T C 1.437 176.225 174.700 0.145 0.000 0.981 1198 T CA -0.626 61.610 62.100 0.227 0.000 0.955 1198 T CB -0.313 68.657 68.868 0.169 0.000 1.060 1198 T HN 0.468 nan 8.240 nan 0.000 0.531 1199 N N 0.132 118.900 118.700 0.114 0.000 2.571 1199 N HA -0.032 4.708 4.740 0.000 0.000 0.189 1199 N C 0.988 176.534 175.510 0.060 0.000 1.154 1199 N CA 0.292 53.390 53.050 0.080 0.000 0.907 1199 N CB -0.350 38.180 38.487 0.070 0.000 0.977 1199 N HN 0.621 nan 8.380 nan 0.000 0.449 1200 L N -0.516 120.746 121.223 0.065 0.000 2.769 1200 L HA 0.321 4.661 4.340 0.000 0.000 0.240 1200 L C 1.034 177.930 176.870 0.045 0.000 1.163 1200 L CA 0.038 54.906 54.840 0.047 0.000 0.962 1200 L CB 0.025 42.111 42.059 0.045 0.000 1.258 1200 L HN 0.261 nan 8.230 nan 0.000 0.513 1201 G N 0.921 109.755 108.800 0.055 0.000 2.162 1201 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 1201 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 1201 G C 0.308 175.237 174.900 0.049 0.000 0.976 1201 G CA 0.263 45.393 45.100 0.049 0.000 0.655 1201 G HN 0.376 nan 8.290 nan 0.000 0.533 1202 K N 1.097 121.531 120.400 0.056 0.000 2.227 1202 K HA 0.505 4.825 4.320 0.000 0.000 0.280 1202 K C -2.429 174.198 176.600 0.046 0.000 1.041 1202 K CA -2.160 54.150 56.287 0.038 0.000 0.905 1202 K CB 1.189 33.706 32.500 0.029 0.000 1.068 1202 K HN -0.015 nan 8.250 nan 0.000 0.470 1203 P HA -0.063 nan 4.420 nan 0.000 0.268 1203 P C -1.551 175.703 177.300 -0.077 0.000 1.204 1203 P CA 0.111 63.212 63.100 0.002 0.000 0.768 1203 P CB 0.187 31.876 31.700 -0.018 0.000 0.842 1204 Y N 6.105 126.232 120.300 -0.288 0.000 2.335 1204 Y HA 0.340 4.890 4.550 0.000 0.000 0.339 1204 Y C -1.851 173.780 175.900 -0.447 0.000 0.987 1204 Y CA -2.700 55.049 58.100 -0.585 0.000 1.140 1204 Y CB 1.407 38.989 38.460 -1.463 0.000 1.173 1204 Y HN 0.338 nan 8.280 nan 0.000 0.486 1205 P HA 0.046 nan 4.420 nan 0.000 0.235 1205 P C -0.975 176.189 177.300 -0.228 0.000 1.765 1205 P CA 0.309 63.190 63.100 -0.365 0.000 1.034 1205 P CB -0.214 31.275 31.700 -0.353 0.000 1.984 1206 T N 2.875 117.406 114.554 -0.039 0.000 2.928 1206 T HA 0.379 4.729 4.350 0.000 0.000 0.296 1206 T C 0.166 174.993 174.700 0.213 0.000 1.000 1206 T CA -0.500 61.662 62.100 0.104 0.000 0.989 1206 T CB 1.038 70.058 68.868 0.253 0.000 1.005 1206 T HN 0.070 nan 8.240 nan 0.000 0.442 1207 L N 2.136 123.484 121.223 0.208 0.000 2.371 1207 L HA 0.524 4.864 4.340 0.000 0.000 0.272 1207 L C 1.105 178.136 176.870 0.267 0.000 1.124 1207 L CA -0.822 54.143 54.840 0.209 0.000 0.816 1207 L CB 0.572 42.735 42.059 0.172 0.000 1.129 1207 L HN 0.752 nan 8.230 nan 0.000 0.448 1208 A N 2.229 125.185 122.820 0.226 0.000 3.074 1208 A HA 0.455 4.775 4.320 0.000 0.000 0.251 1208 A C 0.441 178.196 177.584 0.284 0.000 1.695 1208 A CA 0.018 52.194 52.037 0.232 0.000 1.343 1208 A CB -0.940 18.144 19.000 0.140 0.000 1.078 1208 A HN 0.679 nan 8.150 nan 0.000 0.644 1209 K N 0.737 121.299 120.400 0.269 0.000 2.482 1209 K HA 0.555 4.875 4.320 0.000 0.000 0.251 1209 K C -1.213 175.536 176.600 0.248 0.000 0.936 1209 K CA -0.830 55.579 56.287 0.203 0.000 0.791 1209 K CB 0.774 33.316 32.500 0.070 0.000 1.213 1209 K HN 0.335 nan 8.250 nan 0.000 0.428 1210 D N 2.136 122.689 120.400 0.256 0.000 2.390 1210 D HA 0.162 4.802 4.640 0.000 0.000 0.249 1210 D C 1.372 177.800 176.300 0.213 0.000 1.144 1210 D CA -0.409 53.752 54.000 0.268 0.000 0.880 1210 D CB 1.244 42.211 40.800 0.278 0.000 1.182 1210 D HN 0.504 nan 8.370 nan 0.000 0.451 1211 L N 1.537 122.854 121.223 0.157 0.000 2.261 1211 L HA -0.178 4.162 4.340 0.000 0.000 0.216 1211 L C 1.414 178.347 176.870 0.105 0.000 1.114 1211 L CA 1.126 56.013 54.840 0.079 0.000 0.777 1211 L CB -0.245 41.804 42.059 -0.016 0.000 0.910 1211 L HN 0.428 nan 8.230 nan 0.000 0.440 1212 D N -2.221 118.259 120.400 0.134 0.000 2.402 1212 D HA -0.088 4.552 4.640 0.000 0.000 0.216 1212 D C 0.531 176.898 176.300 0.112 0.000 1.128 1212 D CA -0.581 53.482 54.000 0.105 0.000 0.833 1212 D CB -0.440 40.410 40.800 0.083 0.000 0.971 1212 D HN 0.198 nan 8.370 nan 0.000 0.503 1213 Y N 3.422 123.744 120.300 0.036 0.000 2.805 1213 Y HA 0.073 4.623 4.550 0.000 0.000 0.337 1213 Y C -1.179 174.724 175.900 0.004 0.000 1.252 1213 Y CA -0.796 57.311 58.100 0.013 0.000 1.515 1213 Y CB 0.759 39.223 38.460 0.006 0.000 1.305 1213 Y HN -0.099 nan 8.280 nan 0.000 0.600 1214 P HA 0.127 nan 4.420 nan 0.000 0.253 1214 P C -0.546 176.514 177.300 -0.400 0.000 1.459 1214 P CA -0.043 62.458 63.100 -0.997 0.000 0.908 1214 P CB -0.391 30.728 31.700 -0.967 0.000 1.470 1215 K N 1.193 121.480 120.400 -0.188 0.000 2.527 1215 K HA 0.007 4.327 4.320 0.000 0.000 0.278 1215 K C 1.034 177.588 176.600 -0.076 0.000 0.981 1215 K CA 0.407 56.640 56.287 -0.090 0.000 1.009 1215 K CB 0.018 32.506 32.500 -0.020 0.000 0.895 1215 K HN 0.027 nan 8.250 nan 0.000 0.493 1216 K N 0.745 121.111 120.400 -0.058 0.000 2.308 1216 K HA 0.093 4.414 4.320 0.000 0.000 0.197 1216 K C 0.219 176.815 176.600 -0.007 0.000 1.049 1216 K CA 0.489 56.751 56.287 -0.042 0.000 0.991 1216 K CB 0.529 32.998 32.500 -0.053 0.000 0.836 1216 K HN 0.572 nan 8.250 nan 0.000 0.500 1217 R N 1.101 121.605 120.500 0.007 0.000 2.711 1217 R HA 0.331 4.672 4.340 0.000 0.000 0.284 1217 R C -0.491 175.848 176.300 0.066 0.000 0.968 1217 R CA -0.624 55.492 56.100 0.027 0.000 0.924 1217 R CB 1.494 31.804 30.300 0.017 0.000 1.162 1217 R HN 0.017 nan 8.270 nan 0.000 0.465 1218 D N 0.000 120.461 120.400 0.101 0.000 6.856 1218 D HA 0.000 4.640 4.640 0.000 0.000 0.175 1218 D CA 0.000 54.105 54.000 0.174 0.000 0.868 1218 D CB 0.000 40.949 40.800 0.249 0.000 0.688 1218 D HN 0.000 nan 8.370 nan 0.000 0.683