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 2p4i_1_A DATA FIRST_RESID 838 DATA SEQUENCE VLKARIXXXX XRMDAAIKRX XXXXXXXXXX XXXGELEVLC KLGHHPNIIN DATA SEQUENCE LLGACEHXXX XYLAIEYAPH GNLLDFLRKS RVLETDPAFA IANSTASTLS DATA SEQUENCE SQQLLHFAAD VARGMDYLSQ KQFIHRDLAA RNILVGENYV AKIADFGLSR DATA SEQUENCE XXXXXVKKTM GRLPVRWMAI ESLNYSVYTT NSDVWSYGVL LWEIVSLGGT DATA SEQUENCE PYCGMTCAEL YEKLPQGYRL EKPLNCDDEV YDLMRQCWRE KPYERPSFAQ DATA SEQUENCE ILVSLNRMLE ERKTYVNTTL YEKFTYAGID 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 838 V HA 0.000 nan 4.120 nan 0.000 0.244 838 V C 0.000 176.107 176.094 0.021 0.000 1.182 838 V CA 0.000 62.317 62.300 0.029 0.000 1.235 838 V CB 0.000 31.845 31.823 0.036 0.000 1.184 839 L N 2.502 123.737 121.223 0.021 0.000 2.381 839 L HA 1.034 5.374 4.340 0.000 0.000 0.268 839 L C -0.310 176.552 176.870 -0.012 0.000 0.997 839 L CA -1.303 53.538 54.840 0.001 0.000 0.818 839 L CB 1.664 43.718 42.059 -0.008 0.000 1.310 839 L HN 0.855 nan 8.230 nan 0.000 0.416 840 K N 2.053 122.419 120.400 -0.056 0.000 2.355 840 K HA 0.786 5.106 4.320 0.000 0.000 0.270 840 K C -0.146 176.378 176.600 -0.128 0.000 1.003 840 K CA 1.050 57.242 56.287 -0.158 0.000 0.957 840 K CB 1.119 33.471 32.500 -0.246 0.000 0.939 840 K HN 2.098 nan 8.250 nan 0.000 0.482 841 A N 1.462 124.190 122.820 -0.152 0.000 2.597 841 A HA 0.721 5.041 4.320 0.000 0.000 0.292 841 A C -1.272 176.251 177.584 -0.102 0.000 1.057 841 A CA -0.522 51.455 52.037 -0.100 0.000 0.674 841 A CB 0.915 19.883 19.000 -0.053 0.000 1.278 841 A HN 0.858 nan 8.150 nan 0.000 0.416 842 R N 1.187 121.642 120.500 -0.075 0.000 2.297 842 R HA 0.794 5.134 4.340 0.000 0.000 0.308 842 R C 0.852 177.131 176.300 -0.036 0.000 1.029 842 R CA 0.153 56.219 56.100 -0.057 0.000 0.929 842 R CB -0.755 29.514 30.300 -0.052 0.000 1.046 842 R HN 2.484 nan 8.270 nan 0.000 0.461 850 M N 0.420 120.014 119.600 -0.010 0.000 2.218 850 M HA 0.136 4.616 4.480 0.000 0.000 0.262 850 M C 0.839 177.127 176.300 -0.020 0.000 1.081 850 M CA 2.413 57.702 55.300 -0.018 0.000 1.100 850 M CB -0.889 31.698 32.600 -0.023 0.000 1.258 850 M HN 0.902 nan 8.290 nan 0.000 0.438 851 D N 1.136 121.528 120.400 -0.013 0.000 2.401 851 D HA 0.578 5.218 4.640 0.000 0.000 0.254 851 D C -0.279 176.049 176.300 0.047 0.000 1.192 851 D CA 1.049 55.034 54.000 -0.025 0.000 0.885 851 D CB 0.605 41.409 40.800 0.006 0.000 1.147 851 D HN 0.794 nan 8.370 nan 0.000 0.478 852 A N 1.498 124.323 122.820 0.008 0.000 2.498 852 A HA 0.796 5.116 4.320 0.000 0.000 0.298 852 A C -1.078 176.558 177.584 0.087 0.000 1.075 852 A CA -0.832 51.250 52.037 0.074 0.000 0.714 852 A CB 1.737 20.758 19.000 0.036 0.000 1.299 852 A HN 0.508 nan 8.150 nan 0.000 0.407 853 A N 1.979 124.904 122.820 0.174 0.000 2.256 853 A HA 0.672 4.992 4.320 0.000 0.000 0.317 853 A C -0.523 177.120 177.584 0.099 0.000 1.318 853 A CA -0.257 51.883 52.037 0.172 0.000 0.894 853 A CB -0.213 18.942 19.000 0.259 0.000 1.165 853 A HN 0.676 nan 8.150 nan 0.000 0.525 854 I N 2.323 122.928 120.570 0.060 0.000 2.359 854 I HA 0.336 4.506 4.170 0.000 0.000 0.294 854 I C 0.307 176.449 176.117 0.041 0.000 0.987 854 I CA -0.451 60.874 61.300 0.042 0.000 1.225 854 I CB 1.737 39.749 38.000 0.021 0.000 1.366 854 I HN 0.604 nan 8.210 nan 0.000 0.466 855 K N 5.636 126.062 120.400 0.043 0.000 2.182 855 K HA 0.825 5.145 4.320 0.000 0.000 0.262 855 K C -0.458 176.159 176.600 0.027 0.000 0.957 855 K CA -0.358 55.953 56.287 0.039 0.000 0.842 855 K CB 1.521 34.050 32.500 0.049 0.000 1.099 855 K HN 0.798 nan 8.250 nan 0.000 0.438 872 E N -0.016 120.187 120.200 0.004 0.000 2.385 872 E HA 0.145 4.495 4.350 0.000 0.000 0.194 872 E C 2.187 178.787 176.600 -0.000 0.000 1.013 872 E CA 0.083 56.484 56.400 0.003 0.000 0.866 872 E CB 0.275 29.978 29.700 0.005 0.000 0.832 872 E HN 0.277 nan 8.360 nan 0.000 0.500 873 L N 1.734 122.957 121.223 0.001 0.000 2.191 873 L HA -0.174 4.166 4.340 0.000 0.000 0.212 873 L C 2.221 179.089 176.870 -0.004 0.000 1.103 873 L CA 1.772 56.612 54.840 -0.001 0.000 0.769 873 L CB -0.227 41.834 42.059 0.004 0.000 0.908 873 L HN 0.074 nan 8.230 nan 0.000 0.438 874 E N -1.216 118.983 120.200 -0.002 0.000 2.072 874 E HA -0.168 4.182 4.350 0.000 0.000 0.191 874 E C 1.901 178.497 176.600 -0.006 0.000 0.985 874 E CA 1.707 58.106 56.400 -0.002 0.000 0.801 874 E CB -0.082 29.619 29.700 0.002 0.000 0.750 874 E HN 0.340 nan 8.360 nan 0.000 0.452 875 V N 1.091 121.002 119.914 -0.004 0.000 2.379 875 V HA -0.200 3.920 4.120 0.000 0.000 0.245 875 V C 2.482 178.553 176.094 -0.039 0.000 1.044 875 V CA 1.396 63.693 62.300 -0.004 0.000 1.036 875 V CB -0.478 31.356 31.823 0.017 0.000 0.664 875 V HN 0.317 nan 8.190 nan 0.000 0.453 876 L N -0.768 120.429 121.223 -0.044 0.000 2.056 876 L HA -0.196 4.144 4.340 0.000 0.000 0.207 876 L C 2.640 179.455 176.870 -0.092 0.000 1.078 876 L CA 1.460 56.256 54.840 -0.073 0.000 0.749 876 L CB -0.675 41.354 42.059 -0.050 0.000 0.901 876 L HN 0.368 nan 8.230 nan 0.000 0.433 877 C N -0.204 119.061 119.300 -0.059 0.000 2.425 877 C HA -0.130 4.330 4.460 0.000 0.000 0.277 877 C C 2.713 177.666 174.990 -0.062 0.000 1.280 877 C CA 0.620 59.605 59.018 -0.055 0.000 1.744 877 C CB -0.648 27.080 27.740 -0.019 0.000 1.989 877 C HN 0.366 nan 8.230 nan 0.000 0.491 878 K N 0.511 120.881 120.400 -0.050 0.000 2.432 878 K HA 0.095 4.415 4.320 0.000 0.000 0.196 878 K C 1.616 178.180 176.600 -0.059 0.000 1.038 878 K CA 0.647 56.911 56.287 -0.039 0.000 0.986 878 K CB -0.163 32.325 32.500 -0.020 0.000 0.782 878 K HN 0.558 nan 8.250 nan 0.000 0.485 879 L N 0.026 121.192 121.223 -0.096 0.000 2.291 879 L HA -0.064 4.276 4.340 0.000 0.000 0.214 879 L C 1.401 178.270 176.870 -0.002 0.000 1.120 879 L CA 0.640 55.419 54.840 -0.102 0.000 0.799 879 L CB -0.819 41.136 42.059 -0.175 0.000 0.925 879 L HN 0.300 nan 8.230 nan 0.000 0.446 880 G N -0.264 108.478 108.800 -0.096 0.000 2.547 880 G HA2 -0.251 3.709 3.960 0.000 0.000 0.271 880 G HA3 -0.251 3.709 3.960 0.000 0.000 0.271 880 G C -0.307 174.375 174.900 -0.364 0.000 1.209 880 G CA -0.252 44.786 45.100 -0.103 0.000 0.959 880 G HN 0.334 nan 8.290 nan 0.000 0.563 881 H N 0.052 119.157 119.070 0.058 0.000 2.768 881 H HA 0.710 5.266 4.556 0.000 0.000 0.371 881 H C -0.660 174.541 175.328 -0.211 0.000 1.151 881 H CA -0.199 55.815 56.048 -0.056 0.000 1.165 881 H CB 2.138 31.870 29.762 -0.049 0.000 1.722 881 H HN 0.810 nan 8.280 nan 0.000 0.543 882 H N 2.180 121.100 119.070 -0.250 0.000 3.123 882 H HA 0.114 4.670 4.556 0.000 0.000 0.346 882 H C -2.526 172.674 175.328 -0.212 0.000 1.138 882 H CA -1.289 54.505 56.048 -0.423 0.000 1.273 882 H CB 2.687 31.871 29.762 -0.964 0.000 1.926 882 H HN 0.283 nan 8.280 nan 0.000 0.524 883 P HA -0.018 nan 4.420 nan 0.000 0.223 883 P C 0.069 177.383 177.300 0.022 0.000 1.144 883 P CA 1.240 64.250 63.100 -0.150 0.000 0.783 883 P CB 0.238 31.805 31.700 -0.222 0.000 0.771 884 N N -0.954 117.902 118.700 0.261 0.000 2.204 884 N HA 0.185 4.925 4.740 0.000 0.000 0.219 884 N C 0.436 175.985 175.510 0.065 0.000 1.151 884 N CA -0.290 52.871 53.050 0.186 0.000 0.867 884 N CB 0.203 38.817 38.487 0.211 0.000 1.043 884 N HN 0.252 nan 8.380 nan 0.000 0.516 885 I N -2.312 118.281 120.570 0.038 0.000 3.067 885 I HA 0.564 4.734 4.170 0.000 0.000 0.312 885 I C -0.043 176.060 176.117 -0.024 0.000 1.073 885 I CA -1.666 59.615 61.300 -0.031 0.000 1.016 885 I CB 1.035 38.991 38.000 -0.073 0.000 1.227 885 I HN -0.220 nan 8.210 nan 0.000 0.456 886 I N 0.842 121.384 120.570 -0.047 0.000 2.892 886 I HA 0.262 4.432 4.170 0.000 0.000 0.287 886 I C -0.098 176.017 176.117 -0.003 0.000 1.205 886 I CA 0.294 61.576 61.300 -0.030 0.000 1.409 886 I CB -0.087 37.883 38.000 -0.049 0.000 1.367 886 I HN 0.663 nan 8.210 nan 0.000 0.597 887 N N 4.771 123.493 118.700 0.037 0.000 2.476 887 N HA 0.301 5.041 4.740 0.000 0.000 0.257 887 N C -1.173 174.403 175.510 0.109 0.000 0.970 887 N CA -0.696 52.422 53.050 0.112 0.000 0.938 887 N CB 1.087 39.635 38.487 0.101 0.000 1.144 887 N HN 0.789 nan 8.380 nan 0.000 0.500 888 L N 5.021 126.313 121.223 0.116 0.000 2.407 888 L HA 0.265 4.605 4.340 0.000 0.000 0.282 888 L C 0.402 177.358 176.870 0.142 0.000 1.110 888 L CA 0.277 55.169 54.840 0.086 0.000 0.863 888 L CB 0.026 42.092 42.059 0.011 0.000 1.207 888 L HN 0.694 nan 8.230 nan 0.000 0.454 889 L N 4.732 126.007 121.223 0.086 0.000 2.102 889 L HA 0.382 4.722 4.340 0.000 0.000 0.202 889 L C 1.200 178.100 176.870 0.049 0.000 1.076 889 L CA 0.766 55.644 54.840 0.062 0.000 0.761 889 L CB -0.451 41.632 42.059 0.040 0.000 0.921 889 L HN 0.857 nan 8.230 nan 0.000 0.444 890 G N -1.755 107.069 108.800 0.041 0.000 2.328 890 G HA2 0.587 4.547 3.960 0.000 0.000 0.295 890 G HA3 0.587 4.547 3.960 0.000 0.000 0.295 890 G C -2.129 172.785 174.900 0.024 0.000 1.413 890 G CA 0.037 45.156 45.100 0.031 0.000 0.817 890 G HN 0.215 nan 8.290 nan 0.000 0.546 891 A N -1.693 121.138 122.820 0.019 0.000 2.567 891 A HA 1.087 5.407 4.320 0.000 0.000 0.289 891 A C 0.017 177.608 177.584 0.012 0.000 1.177 891 A CA 0.166 52.212 52.037 0.015 0.000 0.694 891 A CB 1.119 20.128 19.000 0.015 0.000 1.292 891 A HN 2.832 nan 8.150 nan 0.000 0.425 892 C N -2.095 117.211 119.300 0.010 0.000 2.935 892 C HA 0.770 5.230 4.460 0.000 0.000 0.299 892 C C -0.918 174.076 174.990 0.007 0.000 1.294 892 C CA -0.368 58.654 59.018 0.007 0.000 1.216 892 C CB 0.494 28.237 27.740 0.006 0.000 1.330 892 C HN 1.401 nan 8.230 nan 0.000 0.437 893 E N -0.607 119.596 120.200 0.005 0.000 2.310 893 E HA 0.737 5.087 4.350 0.000 0.000 0.243 893 E C -0.569 176.033 176.600 0.003 0.000 1.027 893 E CA 0.306 56.708 56.400 0.004 0.000 0.887 893 E CB 1.754 31.457 29.700 0.005 0.000 1.828 893 E HN 1.593 nan 8.360 nan 0.000 0.456 900 L N 3.521 124.757 121.223 0.022 0.000 2.275 900 L HA 0.818 5.158 4.340 0.000 0.000 0.288 900 L C 0.691 177.580 176.870 0.032 0.000 1.046 900 L CA -0.892 53.963 54.840 0.025 0.000 0.805 900 L CB 2.019 44.093 42.059 0.024 0.000 1.193 900 L HN 0.947 nan 8.230 nan 0.000 0.426 901 A N 5.803 128.642 122.820 0.032 0.000 2.249 901 A HA 0.697 5.017 4.320 0.000 0.000 0.314 901 A C -0.508 177.106 177.584 0.049 0.000 1.290 901 A CA -0.428 51.633 52.037 0.039 0.000 0.893 901 A CB 0.334 19.352 19.000 0.030 0.000 1.165 901 A HN 0.715 nan 8.150 nan 0.000 0.530 902 I N -0.277 120.331 120.570 0.063 0.000 2.569 902 I HA 0.525 4.695 4.170 0.000 0.000 0.296 902 I C 0.040 176.209 176.117 0.085 0.000 1.028 902 I CA -0.649 60.692 61.300 0.068 0.000 1.082 902 I CB 1.756 39.793 38.000 0.062 0.000 1.264 902 I HN 0.682 nan 8.210 nan 0.000 0.429 903 E N 4.446 124.688 120.200 0.070 0.000 2.585 903 E HA -0.095 4.255 4.350 0.000 0.000 0.252 903 E C -1.312 175.346 176.600 0.097 0.000 0.981 903 E CA 0.022 56.466 56.400 0.073 0.000 0.943 903 E CB 0.399 30.123 29.700 0.039 0.000 0.923 903 E HN 0.635 nan 8.360 nan 0.000 0.486 904 Y N 3.230 123.523 120.300 -0.013 0.000 2.511 904 Y HA 0.228 4.778 4.550 -0.000 0.000 0.332 904 Y C -0.251 175.623 175.900 -0.042 0.000 1.177 904 Y CA -0.117 57.970 58.100 -0.020 0.000 1.422 904 Y CB 0.804 39.244 38.460 -0.033 0.000 1.271 904 Y HN 0.513 nan 8.280 nan 0.000 0.550 905 A N 8.644 131.081 122.820 -0.640 0.000 2.280 905 A HA 0.423 4.743 4.320 0.000 0.000 0.320 905 A C -2.096 175.061 177.584 -0.712 0.000 1.366 905 A CA -1.610 50.130 52.037 -0.494 0.000 0.938 905 A CB 0.338 19.151 19.000 -0.311 0.000 1.157 905 A HN 0.712 nan 8.150 nan 0.000 0.536 906 P HA -0.126 nan 4.420 nan 0.000 0.220 906 P C 0.661 177.696 177.300 -0.442 0.000 1.148 906 P CA 1.289 64.151 63.100 -0.398 0.000 0.803 906 P CB 0.088 31.513 31.700 -0.458 0.000 0.782 907 H N -1.450 117.503 119.070 -0.194 0.000 2.539 907 H HA 0.295 4.851 4.556 0.000 0.000 0.269 907 H C 1.496 176.738 175.328 -0.143 0.000 0.980 907 H CA 0.715 56.666 56.048 -0.162 0.000 1.152 907 H CB -0.391 29.110 29.762 -0.435 0.000 1.407 907 H HN 0.084 nan 8.280 nan 0.000 0.564 908 G N 2.218 110.936 108.800 -0.135 0.000 2.633 908 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 908 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 908 G C 0.087 174.949 174.900 -0.063 0.000 1.310 908 G CA -0.074 44.962 45.100 -0.107 0.000 0.914 908 G HN 0.653 nan 8.290 nan 0.000 0.569 909 N N -0.334 118.354 118.700 -0.020 0.000 2.508 909 N HA 0.358 5.098 4.740 0.000 0.000 0.264 909 N C 1.321 176.847 175.510 0.027 0.000 1.216 909 N CA 0.153 53.215 53.050 0.020 0.000 0.943 909 N CB 1.026 39.536 38.487 0.038 0.000 1.113 909 N HN 0.955 nan 8.380 nan 0.000 0.447 910 L N 2.084 123.297 121.223 -0.017 0.000 2.042 910 L HA -0.061 4.279 4.340 0.000 0.000 0.210 910 L C 1.777 178.679 176.870 0.054 0.000 1.076 910 L CA 1.396 56.199 54.840 -0.062 0.000 0.749 910 L CB -1.077 40.889 42.059 -0.156 0.000 0.893 910 L HN 0.828 nan 8.230 nan 0.000 0.432 911 L N -0.102 121.162 121.223 0.069 0.000 1.956 911 L HA -0.286 4.054 4.340 0.000 0.000 0.216 911 L C 2.171 179.096 176.870 0.092 0.000 1.073 911 L CA 2.349 57.245 54.840 0.093 0.000 0.762 911 L CB -1.198 40.918 42.059 0.094 0.000 0.889 911 L HN 0.352 nan 8.230 nan 0.000 0.433 912 D N -1.092 119.361 120.400 0.087 0.000 2.158 912 D HA -0.261 4.379 4.640 0.000 0.000 0.197 912 D C 2.064 178.430 176.300 0.110 0.000 0.995 912 D CA 1.636 55.684 54.000 0.081 0.000 0.846 912 D CB -0.359 40.484 40.800 0.072 0.000 0.941 912 D HN 0.434 nan 8.370 nan 0.000 0.456 913 F N 0.857 120.804 119.950 -0.005 0.000 2.206 913 F HA -0.023 4.504 4.527 0.000 0.000 0.298 913 F C 2.162 177.966 175.800 0.007 0.000 1.090 913 F CA 0.745 58.748 58.000 0.006 0.000 1.323 913 F CB -0.077 38.916 39.000 -0.011 0.000 1.028 913 F HN -0.119 nan 8.300 nan 0.000 0.492 914 L N -0.428 120.863 121.223 0.115 0.000 2.093 914 L HA -0.154 4.186 4.340 0.000 0.000 0.208 914 L C 2.511 179.357 176.870 -0.039 0.000 1.085 914 L CA 1.178 56.049 54.840 0.051 0.000 0.755 914 L CB -0.478 41.635 42.059 0.091 0.000 0.904 914 L HN 0.002 nan 8.230 nan 0.000 0.435 915 R N 0.247 120.726 120.500 -0.036 0.000 2.090 915 R HA -0.101 4.240 4.340 0.000 0.000 0.228 915 R C 2.574 178.798 176.300 -0.126 0.000 1.110 915 R CA 1.368 57.419 56.100 -0.082 0.000 0.973 915 R CB -0.332 29.946 30.300 -0.037 0.000 0.869 915 R HN 0.243 nan 8.270 nan 0.000 0.440 916 K N 0.884 121.208 120.400 -0.127 0.000 2.442 916 K HA -0.061 4.259 4.320 0.000 0.000 0.198 916 K C 1.701 178.180 176.600 -0.202 0.000 1.042 916 K CA 1.570 57.766 56.287 -0.153 0.000 0.958 916 K CB -0.528 31.885 32.500 -0.145 0.000 0.766 916 K HN 0.407 nan 8.250 nan 0.000 0.474 917 S N -0.129 115.435 115.700 -0.227 0.000 2.558 917 S HA 0.059 4.529 4.470 0.000 0.000 0.217 917 S C 0.871 175.417 174.600 -0.091 0.000 0.975 917 S CA -0.435 57.652 58.200 -0.189 0.000 0.912 917 S CB -0.158 62.927 63.200 -0.191 0.000 0.776 917 S HN 0.550 nan 8.310 nan 0.000 0.526 918 R N 1.460 121.880 120.500 -0.133 0.000 2.605 918 R HA 0.195 4.535 4.340 0.000 0.000 0.271 918 R C 0.834 177.142 176.300 0.012 0.000 1.418 918 R CA -0.040 55.963 56.100 -0.162 0.000 1.102 918 R CB 0.190 30.114 30.300 -0.627 0.000 1.131 918 R HN 0.221 nan 8.270 nan 0.000 0.554 919 V N 3.744 123.727 119.914 0.114 0.000 2.719 919 V HA -0.152 3.968 4.120 0.000 0.000 0.252 919 V C 1.726 177.904 176.094 0.140 0.000 1.065 919 V CA 1.167 63.522 62.300 0.092 0.000 1.086 919 V CB -0.089 31.794 31.823 0.100 0.000 0.700 919 V HN 0.624 nan 8.190 nan 0.000 0.467 920 L N 0.414 121.769 121.223 0.220 0.000 2.079 920 L HA -0.176 4.164 4.340 0.000 0.000 0.210 920 L C 2.297 179.288 176.870 0.202 0.000 1.081 920 L CA 2.266 57.219 54.840 0.188 0.000 0.752 920 L CB -0.554 41.595 42.059 0.150 0.000 0.896 920 L HN 0.414 nan 8.230 nan 0.000 0.433 921 E N -1.870 118.475 120.200 0.242 0.000 2.122 921 E HA -0.111 4.239 4.350 0.000 0.000 0.190 921 E C 1.840 178.480 176.600 0.066 0.000 0.977 921 E CA 1.391 57.875 56.400 0.140 0.000 0.820 921 E CB 0.071 29.821 29.700 0.083 0.000 0.770 921 E HN 0.547 nan 8.360 nan 0.000 0.462 922 T N -0.290 114.290 114.554 0.042 0.000 2.894 922 T HA -0.054 4.296 4.350 0.000 0.000 0.258 922 T C 0.734 175.449 174.700 0.024 0.000 1.043 922 T CA 0.843 62.951 62.100 0.013 0.000 1.141 922 T CB 0.132 68.987 68.868 -0.022 0.000 0.873 922 T HN -0.078 nan 8.240 nan 0.000 0.449 923 D N 0.862 121.291 120.400 0.048 0.000 2.735 923 D HA 0.303 4.943 4.640 0.000 0.000 0.291 923 D C -2.283 174.089 176.300 0.120 0.000 1.205 923 D CA -2.139 51.903 54.000 0.069 0.000 0.777 923 D CB 1.162 41.981 40.800 0.032 0.000 1.234 923 D HN -0.035 nan 8.370 nan 0.000 0.520 924 P HA -0.079 nan 4.420 nan 0.000 0.217 924 P C 1.260 178.596 177.300 0.059 0.000 1.150 924 P CA 1.107 64.249 63.100 0.070 0.000 0.832 924 P CB 0.377 32.109 31.700 0.053 0.000 0.787 925 A N -0.868 121.994 122.820 0.070 0.000 1.858 925 A HA -0.215 4.105 4.320 0.000 0.000 0.216 925 A C 2.159 179.783 177.584 0.065 0.000 1.190 925 A CA 1.525 53.595 52.037 0.055 0.000 0.617 925 A CB -1.886 17.151 19.000 0.062 0.000 0.827 925 A HN 0.155 nan 8.150 nan 0.000 0.443 926 F N 0.809 120.749 119.950 -0.017 0.000 2.126 926 F HA -0.111 4.416 4.527 0.000 0.000 0.299 926 F C 2.512 178.291 175.800 -0.035 0.000 1.096 926 F CA 1.319 59.305 58.000 -0.022 0.000 1.255 926 F CB -0.255 38.734 39.000 -0.018 0.000 0.997 926 F HN 0.262 nan 8.300 nan 0.000 0.479 927 A N 0.590 123.475 122.820 0.109 0.000 1.855 927 A HA -0.123 4.197 4.320 0.000 0.000 0.215 927 A C 2.229 179.743 177.584 -0.118 0.000 1.191 927 A CA 1.847 53.886 52.037 0.005 0.000 0.613 927 A CB -1.180 17.843 19.000 0.039 0.000 0.829 927 A HN 0.442 nan 8.150 nan 0.000 0.442 928 I N 0.034 120.549 120.570 -0.090 0.000 2.127 928 I HA -0.334 3.836 4.170 0.000 0.000 0.241 928 I C 2.974 179.010 176.117 -0.135 0.000 1.075 928 I CA 1.301 62.538 61.300 -0.105 0.000 1.334 928 I CB -0.363 37.597 38.000 -0.066 0.000 1.040 928 I HN 0.354 nan 8.210 nan 0.000 0.405 929 A N 0.197 122.923 122.820 -0.156 0.000 1.986 929 A HA -0.221 4.099 4.320 0.000 0.000 0.220 929 A C 1.990 179.429 177.584 -0.241 0.000 1.171 929 A CA 1.960 53.884 52.037 -0.188 0.000 0.640 929 A CB -0.589 18.287 19.000 -0.207 0.000 0.811 929 A HN 0.506 nan 8.150 nan 0.000 0.451 930 N N -0.711 117.800 118.700 -0.315 0.000 2.236 930 N HA 0.042 4.782 4.740 0.000 0.000 0.196 930 N C -0.224 175.172 175.510 -0.190 0.000 1.114 930 N CA 0.764 53.638 53.050 -0.293 0.000 0.859 930 N CB 0.343 38.571 38.487 -0.433 0.000 0.982 930 N HN 0.284 nan 8.380 nan 0.000 0.493 931 S N 0.165 115.761 115.700 -0.173 0.000 3.581 931 S HA -0.157 4.313 4.470 0.000 0.000 0.354 931 S C 0.154 174.650 174.600 -0.174 0.000 1.059 931 S CA 0.872 58.978 58.200 -0.157 0.000 1.060 931 S CB -1.635 61.497 63.200 -0.114 0.000 0.908 931 S HN 0.426 nan 8.310 nan 0.000 0.475 932 T N -0.715 113.730 114.554 -0.181 0.000 2.856 932 T HA 0.725 5.075 4.350 0.000 0.000 0.283 932 T C 0.840 175.406 174.700 -0.224 0.000 1.008 932 T CA 0.052 62.055 62.100 -0.162 0.000 0.997 932 T CB 1.571 70.399 68.868 -0.067 0.000 0.992 932 T HN 0.371 nan 8.240 nan 0.000 0.454 933 A N 3.092 125.739 122.820 -0.289 0.000 2.140 933 A HA 0.527 4.847 4.320 0.000 0.000 0.209 933 A C 0.992 178.590 177.584 0.023 0.000 1.181 933 A CA 0.069 51.891 52.037 -0.359 0.000 0.824 933 A CB 0.133 18.656 19.000 -0.795 0.000 0.879 933 A HN 0.680 nan 8.150 nan 0.000 0.480 934 S N -1.392 114.316 115.700 0.014 0.000 2.540 934 S HA 0.396 4.866 4.470 0.000 0.000 0.275 934 S C 0.894 175.506 174.600 0.020 0.000 1.123 934 S CA 0.296 58.526 58.200 0.050 0.000 0.907 934 S CB 1.450 64.690 63.200 0.067 0.000 1.081 934 S HN 0.508 nan 8.310 nan 0.000 0.476 935 T N 2.218 116.768 114.554 -0.005 0.000 3.072 935 T HA 0.206 4.556 4.350 0.000 0.000 0.266 935 T C 0.686 175.358 174.700 -0.046 0.000 1.127 935 T CA 0.559 62.644 62.100 -0.025 0.000 1.107 935 T CB -0.583 68.236 68.868 -0.082 0.000 0.910 935 T HN 0.445 nan 8.240 nan 0.000 0.513 936 L N 2.433 123.636 121.223 -0.033 0.000 2.357 936 L HA 0.531 4.871 4.340 0.000 0.000 0.273 936 L C 0.740 177.603 176.870 -0.012 0.000 1.080 936 L CA -0.986 53.840 54.840 -0.023 0.000 0.803 936 L CB 1.413 43.501 42.059 0.049 0.000 1.174 936 L HN 0.216 nan 8.230 nan 0.000 0.443 937 S N -0.307 115.373 115.700 -0.033 0.000 2.730 937 S HA 0.188 4.658 4.470 0.000 0.000 0.284 937 S C 0.967 175.565 174.600 -0.004 0.000 1.153 937 S CA -0.189 58.002 58.200 -0.015 0.000 0.995 937 S CB 1.604 64.790 63.200 -0.022 0.000 1.058 937 S HN 0.595 nan 8.310 nan 0.000 0.552 938 S N -0.225 115.485 115.700 0.017 0.000 2.399 938 S HA -0.137 4.333 4.470 0.000 0.000 0.231 938 S C 1.878 176.490 174.600 0.020 0.000 1.022 938 S CA 1.424 59.646 58.200 0.036 0.000 0.983 938 S CB -0.704 62.536 63.200 0.067 0.000 0.803 938 S HN 0.703 nan 8.310 nan 0.000 0.480 939 Q N 1.121 120.934 119.800 0.021 0.000 2.020 939 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 939 Q C 2.308 178.337 176.000 0.048 0.000 0.982 939 Q CA 1.972 57.804 55.803 0.048 0.000 0.838 939 Q CB -0.390 28.396 28.738 0.079 0.000 0.899 939 Q HN 0.657 nan 8.270 nan 0.000 0.423 940 Q N -0.492 119.265 119.800 -0.071 0.000 2.050 940 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 940 Q C 2.159 177.882 176.000 -0.462 0.000 0.980 940 Q CA 1.437 57.056 55.803 -0.306 0.000 0.840 940 Q CB -0.220 28.308 28.738 -0.351 0.000 0.898 940 Q HN 0.341 nan 8.270 nan 0.000 0.424 941 L N 0.254 121.373 121.223 -0.174 0.000 1.989 941 L HA -0.248 4.092 4.340 0.000 0.000 0.211 941 L C 2.335 179.229 176.870 0.041 0.000 1.071 941 L CA 1.202 56.054 54.840 0.021 0.000 0.749 941 L CB -0.501 41.607 42.059 0.082 0.000 0.890 941 L HN 0.263 nan 8.230 nan 0.000 0.431 942 L N -1.561 119.647 121.223 -0.025 0.000 2.141 942 L HA -0.186 4.154 4.340 0.000 0.000 0.209 942 L C 2.718 179.538 176.870 -0.083 0.000 1.094 942 L CA 0.703 55.509 54.840 -0.057 0.000 0.763 942 L CB -0.769 41.211 42.059 -0.131 0.000 0.908 942 L HN 0.362 nan 8.230 nan 0.000 0.437 943 H N -0.438 118.590 119.070 -0.070 0.000 2.387 943 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 943 H C 2.310 177.667 175.328 0.049 0.000 1.090 943 H CA 1.560 57.574 56.048 -0.056 0.000 1.332 943 H CB -0.255 29.424 29.762 -0.139 0.000 1.386 943 H HN 0.350 nan 8.280 nan 0.000 0.516 944 F N 0.619 120.677 119.950 0.180 0.000 2.126 944 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 944 F C 2.870 178.755 175.800 0.142 0.000 1.096 944 F CA 0.436 58.522 58.000 0.142 0.000 1.255 944 F CB -0.111 38.964 39.000 0.125 0.000 0.997 944 F HN 0.152 nan 8.300 nan 0.000 0.479 945 A N 0.197 123.205 122.820 0.312 0.000 1.902 945 A HA -0.112 4.208 4.320 0.000 0.000 0.217 945 A C 2.326 180.093 177.584 0.305 0.000 1.181 945 A CA 1.661 53.866 52.037 0.279 0.000 0.623 945 A CB -1.144 17.965 19.000 0.183 0.000 0.818 945 A HN 0.326 nan 8.150 nan 0.000 0.443 946 A N -0.165 122.769 122.820 0.190 0.000 1.930 946 A HA -0.122 4.198 4.320 0.000 0.000 0.217 946 A C 1.733 179.414 177.584 0.162 0.000 1.175 946 A CA 1.820 53.941 52.037 0.140 0.000 0.627 946 A CB -0.546 18.491 19.000 0.061 0.000 0.815 946 A HN 0.443 nan 8.150 nan 0.000 0.443 947 D N -0.129 120.394 120.400 0.206 0.000 2.092 947 D HA -0.123 4.517 4.640 0.000 0.000 0.193 947 D C 2.054 178.443 176.300 0.149 0.000 0.994 947 D CA 1.570 55.685 54.000 0.192 0.000 0.828 947 D CB -0.444 40.499 40.800 0.238 0.000 0.963 947 D HN 0.202 nan 8.370 nan 0.000 0.450 948 V N 1.160 121.188 119.914 0.190 0.000 2.343 948 V HA -0.228 3.893 4.120 0.000 0.000 0.247 948 V C 2.471 178.560 176.094 -0.007 0.000 1.051 948 V CA 1.773 64.162 62.300 0.148 0.000 1.036 948 V CB -0.866 31.139 31.823 0.302 0.000 0.654 948 V HN 0.197 nan 8.190 nan 0.000 0.451 949 A N -0.067 122.760 122.820 0.012 0.000 1.883 949 A HA -0.277 4.043 4.320 0.000 0.000 0.217 949 A C 2.423 179.921 177.584 -0.143 0.000 1.186 949 A CA 2.179 54.104 52.037 -0.187 0.000 0.624 949 A CB -0.605 18.353 19.000 -0.070 0.000 0.822 949 A HN 0.467 nan 8.150 nan 0.000 0.444 950 R N -0.815 119.673 120.500 -0.021 0.000 2.083 950 R HA -0.134 4.206 4.340 0.000 0.000 0.237 950 R C 2.307 178.538 176.300 -0.114 0.000 1.137 950 R CA 1.588 57.700 56.100 0.019 0.000 0.951 950 R CB -0.660 29.722 30.300 0.137 0.000 0.851 950 R HN 0.500 nan 8.270 nan 0.000 0.434 951 G N 0.396 109.103 108.800 -0.155 0.000 2.402 951 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 951 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 951 G C 1.330 176.064 174.900 -0.278 0.000 1.162 951 G CA 0.461 45.387 45.100 -0.290 0.000 0.777 951 G HN 0.156 nan 8.290 nan 0.000 0.539 952 M N 0.878 120.225 119.600 -0.420 0.000 2.229 952 M HA 0.003 4.483 4.480 0.000 0.000 0.264 952 M C 1.971 177.960 176.300 -0.519 0.000 1.063 952 M CA 1.208 56.076 55.300 -0.721 0.000 1.114 952 M CB -0.874 30.663 32.600 -1.773 0.000 1.387 952 M HN 0.371 nan 8.290 nan 0.000 0.420 953 D N -0.599 119.627 120.400 -0.290 0.000 2.097 953 D HA -0.239 4.401 4.640 0.000 0.000 0.197 953 D C 2.037 178.327 176.300 -0.017 0.000 0.984 953 D CA 1.228 55.221 54.000 -0.012 0.000 0.826 953 D CB -0.221 40.614 40.800 0.058 0.000 0.973 953 D HN 0.357 nan 8.370 nan 0.000 0.460 954 Y N 0.805 120.977 120.300 -0.213 0.000 2.128 954 Y HA -0.144 4.406 4.550 0.000 0.000 0.284 954 Y C 1.937 177.748 175.900 -0.149 0.000 1.154 954 Y CA 1.628 59.596 58.100 -0.220 0.000 1.149 954 Y CB -0.358 37.780 38.460 -0.537 0.000 0.976 954 Y HN 0.045 nan 8.280 nan 0.000 0.505 955 L N -0.065 121.073 121.223 -0.142 0.000 2.141 955 L HA -0.186 4.154 4.340 0.000 0.000 0.209 955 L C 2.579 179.444 176.870 -0.008 0.000 1.094 955 L CA 1.554 56.314 54.840 -0.134 0.000 0.763 955 L CB -0.689 41.355 42.059 -0.026 0.000 0.908 955 L HN 0.414 nan 8.230 nan 0.000 0.437 956 S N -1.655 114.059 115.700 0.023 0.000 2.461 956 S HA -0.100 4.370 4.470 0.000 0.000 0.228 956 S C 1.751 176.377 174.600 0.042 0.000 1.005 956 S CA 0.201 58.464 58.200 0.105 0.000 0.942 956 S CB -0.106 63.230 63.200 0.227 0.000 0.776 956 S HN 0.418 nan 8.310 nan 0.000 0.514 957 Q N 1.136 120.917 119.800 -0.032 0.000 2.378 957 Q HA 0.130 4.470 4.340 0.000 0.000 0.205 957 Q C 1.085 177.038 176.000 -0.078 0.000 0.954 957 Q CA 0.739 56.514 55.803 -0.046 0.000 0.901 957 Q CB -0.144 28.557 28.738 -0.062 0.000 0.981 957 Q HN 0.633 nan 8.270 nan 0.000 0.483 958 K N 1.345 121.670 120.400 -0.125 0.000 2.437 958 K HA 0.006 4.326 4.320 0.000 0.000 0.198 958 K C -0.160 176.441 176.600 0.001 0.000 1.024 958 K CA -0.068 56.159 56.287 -0.100 0.000 1.148 958 K CB 0.416 32.793 32.500 -0.205 0.000 0.860 958 K HN 0.066 nan 8.250 nan 0.000 0.515 959 Q N -0.464 119.353 119.800 0.028 0.000 2.416 959 Q HA -0.253 4.087 4.340 0.000 0.000 0.319 959 Q C -0.636 175.422 176.000 0.095 0.000 1.318 959 Q CA 0.947 56.783 55.803 0.056 0.000 0.915 959 Q CB -2.920 25.836 28.738 0.031 0.000 1.184 959 Q HN 0.371 nan 8.270 nan 0.000 0.444 960 F N 0.730 120.664 119.950 -0.026 0.000 2.408 960 F HA 0.592 5.119 4.527 0.000 0.000 0.344 960 F C 0.099 175.919 175.800 0.033 0.000 1.112 960 F CA -1.154 56.836 58.000 -0.016 0.000 1.096 960 F CB 0.780 39.755 39.000 -0.043 0.000 1.129 960 F HN 0.152 nan 8.300 nan 0.000 0.486 961 I N 7.093 127.273 120.570 -0.650 0.000 2.382 961 I HA 0.142 4.312 4.170 0.000 0.000 0.286 961 I C 0.803 176.538 176.117 -0.637 0.000 1.002 961 I CA -0.544 60.533 61.300 -0.372 0.000 1.135 961 I CB 1.364 39.270 38.000 -0.156 0.000 1.288 961 I HN 0.735 nan 8.210 nan 0.000 0.448 962 H N 7.153 126.056 119.070 -0.278 0.000 2.284 962 H HA 0.045 4.601 4.556 0.000 0.000 0.304 962 H C 0.913 176.188 175.328 -0.089 0.000 1.069 962 H CA 1.828 57.813 56.048 -0.104 0.000 1.327 962 H CB 0.478 30.341 29.762 0.169 0.000 1.387 962 H HN 0.583 nan 8.280 nan 0.000 0.498 963 R N -0.562 120.064 120.500 0.209 0.000 3.922 963 R HA -0.178 4.162 4.340 0.000 0.000 0.447 963 R C -0.492 175.928 176.300 0.201 0.000 1.035 963 R CA 1.120 57.308 56.100 0.147 0.000 1.289 963 R CB -1.646 28.568 30.300 -0.143 0.000 1.906 963 R HN 0.329 nan 8.270 nan 0.000 0.540 964 D N 0.330 120.966 120.400 0.394 0.000 3.007 964 D HA 0.217 4.857 4.640 0.000 0.000 0.363 964 D C -0.501 175.846 176.300 0.079 0.000 1.474 964 D CA -0.222 53.925 54.000 0.246 0.000 0.767 964 D CB 0.332 41.244 40.800 0.186 0.000 1.227 964 D HN 0.108 nan 8.370 nan 0.000 0.471 965 L N 1.483 122.717 121.223 0.019 0.000 2.500 965 L HA 0.511 4.851 4.340 0.000 0.000 0.272 965 L C 0.335 177.226 176.870 0.036 0.000 1.149 965 L CA 0.218 55.023 54.840 -0.059 0.000 0.897 965 L CB 0.425 42.565 42.059 0.135 0.000 1.178 965 L HN 0.250 nan 8.230 nan 0.000 0.473 966 A N 2.823 125.600 122.820 -0.071 0.000 2.586 966 A HA 0.635 4.955 4.320 0.000 0.000 0.291 966 A C 0.325 177.906 177.584 -0.005 0.000 1.062 966 A CA 0.055 52.030 52.037 -0.103 0.000 0.666 966 A CB 0.717 19.236 19.000 -0.802 0.000 1.281 966 A HN 0.672 nan 8.150 nan 0.000 0.421 967 A N 0.624 123.508 122.820 0.106 0.000 1.940 967 A HA -0.177 4.143 4.320 0.000 0.000 0.219 967 A C 1.950 179.567 177.584 0.055 0.000 1.176 967 A CA 2.163 54.257 52.037 0.094 0.000 0.631 967 A CB -0.705 18.385 19.000 0.150 0.000 0.814 967 A HN 1.088 nan 8.150 nan 0.000 0.446 968 R N -0.778 119.737 120.500 0.025 0.000 2.159 968 R HA -0.061 4.279 4.340 0.000 0.000 0.237 968 R C 0.671 177.072 176.300 0.168 0.000 1.131 968 R CA 1.568 57.699 56.100 0.052 0.000 0.982 968 R CB -0.507 29.783 30.300 -0.017 0.000 0.868 968 R HN 0.350 nan 8.270 nan 0.000 0.453 969 N N 0.317 119.084 118.700 0.112 0.000 2.270 969 N HA 0.141 4.881 4.740 0.000 0.000 0.198 969 N C -0.616 174.906 175.510 0.020 0.000 1.117 969 N CA 0.220 53.338 53.050 0.113 0.000 0.845 969 N CB 0.542 39.039 38.487 0.017 0.000 0.980 969 N HN 0.127 nan 8.380 nan 0.000 0.486 970 I N 1.465 122.068 120.570 0.056 0.000 2.404 970 I HA 0.337 4.507 4.170 0.000 0.000 0.293 970 I C 0.304 176.437 176.117 0.027 0.000 0.992 970 I CA -0.751 60.554 61.300 0.009 0.000 1.149 970 I CB 1.497 39.490 38.000 -0.012 0.000 1.315 970 I HN -0.224 nan 8.210 nan 0.000 0.446 971 L N 5.570 126.797 121.223 0.008 0.000 2.343 971 L HA 0.517 4.857 4.340 0.000 0.000 0.275 971 L C -0.288 176.527 176.870 -0.091 0.000 1.056 971 L CA -0.911 53.922 54.840 -0.012 0.000 0.804 971 L CB 1.929 43.999 42.059 0.019 0.000 1.203 971 L HN 0.200 nan 8.230 nan 0.000 0.440 972 V N 2.367 122.190 119.914 -0.151 0.000 2.294 972 V HA 0.392 4.512 4.120 0.000 0.000 0.272 972 V C 0.754 176.804 176.094 -0.074 0.000 1.027 972 V CA -0.388 61.801 62.300 -0.184 0.000 0.823 972 V CB 0.623 32.157 31.823 -0.482 0.000 1.030 972 V HN 0.918 nan 8.190 nan 0.000 0.457 973 G N 3.425 112.206 108.800 -0.033 0.000 2.509 973 G HA2 0.332 4.293 3.960 0.000 0.000 0.269 973 G HA3 0.332 4.293 3.960 0.000 0.000 0.269 973 G C -0.062 174.820 174.900 -0.030 0.000 1.416 973 G CA -0.597 44.472 45.100 -0.053 0.000 1.052 973 G HN 0.584 nan 8.290 nan 0.000 0.542 974 E N 0.365 120.519 120.200 -0.078 0.000 2.502 974 E HA -0.062 4.288 4.350 0.000 0.000 0.261 974 E C 0.085 176.637 176.600 -0.081 0.000 0.974 974 E CA 0.669 57.015 56.400 -0.090 0.000 0.936 974 E CB 0.230 29.889 29.700 -0.069 0.000 0.926 974 E HN 0.593 nan 8.360 nan 0.000 0.459 975 N N 1.588 120.204 118.700 -0.141 0.000 2.782 975 N HA -0.262 4.478 4.740 0.000 0.000 0.251 975 N C -0.835 174.695 175.510 0.034 0.000 1.101 975 N CA 0.538 53.546 53.050 -0.069 0.000 0.764 975 N CB -1.383 37.098 38.487 -0.010 0.000 1.122 975 N HN 0.601 nan 8.380 nan 0.000 0.561 976 Y N -3.542 116.787 120.300 0.047 0.000 3.825 976 Y HA -0.235 4.315 4.550 0.000 0.000 0.221 976 Y C 0.062 176.068 175.900 0.177 0.000 1.195 976 Y CA 0.382 58.510 58.100 0.048 0.000 1.699 976 Y CB -1.986 36.483 38.460 0.016 0.000 1.531 976 Y HN 0.041 nan 8.280 nan 0.000 0.640 977 V N 0.992 121.008 119.914 0.170 0.000 2.427 977 V HA 0.522 4.642 4.120 0.000 0.000 0.268 977 V C 0.863 177.039 176.094 0.138 0.000 1.046 977 V CA -0.289 62.101 62.300 0.150 0.000 0.970 977 V CB 0.953 32.814 31.823 0.064 0.000 1.001 977 V HN 0.416 nan 8.190 nan 0.000 0.476 978 A N 6.481 129.422 122.820 0.202 0.000 2.425 978 A HA 0.560 4.880 4.320 0.000 0.000 0.249 978 A C 0.166 177.790 177.584 0.066 0.000 1.084 978 A CA -0.217 51.886 52.037 0.110 0.000 0.781 978 A CB 0.270 19.368 19.000 0.163 0.000 1.019 978 A HN 0.833 nan 8.150 nan 0.000 0.490 979 K N 2.397 122.807 120.400 0.016 0.000 2.443 979 K HA 0.404 4.725 4.320 0.000 0.000 0.252 979 K C -0.853 175.733 176.600 -0.023 0.000 0.933 979 K CA -0.717 55.571 56.287 0.003 0.000 0.792 979 K CB 1.805 34.300 32.500 -0.008 0.000 1.185 979 K HN 0.586 nan 8.250 nan 0.000 0.425 980 I N 2.474 123.025 120.570 -0.032 0.000 2.618 980 I HA 0.175 4.345 4.170 0.000 0.000 0.284 980 I C 0.539 176.608 176.117 -0.081 0.000 1.146 980 I CA 0.332 61.603 61.300 -0.049 0.000 1.425 980 I CB 0.059 38.039 38.000 -0.034 0.000 1.383 980 I HN 0.736 nan 8.210 nan 0.000 0.562 981 A N 5.248 127.987 122.820 -0.135 0.000 2.530 981 A HA 0.735 5.055 4.320 0.000 0.000 0.288 981 A C -1.235 176.179 177.584 -0.283 0.000 1.172 981 A CA -0.472 51.365 52.037 -0.333 0.000 0.733 981 A CB 2.088 20.678 19.000 -0.684 0.000 1.320 981 A HN 0.634 nan 8.150 nan 0.000 0.419 982 D N -0.577 119.528 120.400 -0.492 0.000 2.616 982 D HA 0.460 5.100 4.640 0.000 0.000 0.238 982 D C -1.283 174.793 176.300 -0.374 0.000 1.354 982 D CA -0.260 53.549 54.000 -0.317 0.000 0.970 982 D CB 0.580 41.243 40.800 -0.229 0.000 1.369 982 D HN 0.270 nan 8.370 nan 0.000 0.585 983 F N 1.528 121.500 119.950 0.037 0.000 2.639 983 F HA 0.366 4.893 4.527 0.000 0.000 0.300 983 F C 1.722 177.525 175.800 0.004 0.000 1.109 983 F CA -0.613 57.395 58.000 0.015 0.000 1.335 983 F CB 0.950 39.956 39.000 0.010 0.000 1.014 983 F HN 0.323 nan 8.300 nan 0.000 0.537 984 G N 0.317 109.175 108.800 0.098 0.000 2.653 984 G HA2 0.386 4.346 3.960 0.000 0.000 0.265 984 G HA3 0.386 4.346 3.960 0.000 0.000 0.265 984 G C 0.341 175.267 174.900 0.044 0.000 1.237 984 G CA 0.162 45.292 45.100 0.049 0.000 0.946 984 G HN 0.200 nan 8.290 nan 0.000 0.522 985 L N -1.528 119.710 121.223 0.024 0.000 3.229 985 L HA 0.828 5.168 4.340 0.000 0.000 0.286 985 L C 0.961 177.837 176.870 0.010 0.000 1.239 985 L CA 0.843 55.698 54.840 0.026 0.000 1.035 985 L CB -1.166 40.911 42.059 0.031 0.000 1.408 985 L HN 1.619 nan 8.230 nan 0.000 0.593 986 S N -0.519 115.179 115.700 -0.002 0.000 2.556 986 S HA 0.854 5.324 4.470 0.000 0.000 0.280 986 S C -0.337 174.254 174.600 -0.015 0.000 1.141 986 S CA -0.554 57.642 58.200 -0.006 0.000 0.883 986 S CB 1.421 64.617 63.200 -0.007 0.000 1.103 986 S HN 0.437 nan 8.310 nan 0.000 0.453 994 K N 4.253 124.671 120.400 0.029 0.000 2.202 994 K HA 0.726 5.046 4.320 0.000 0.000 0.264 994 K C -0.099 176.513 176.600 0.021 0.000 1.010 994 K CA -0.232 56.082 56.287 0.045 0.000 0.940 994 K CB 0.902 33.429 32.500 0.045 0.000 0.983 994 K HN 0.688 nan 8.250 nan 0.000 0.475 995 K N 1.820 122.232 120.400 0.020 0.000 2.267 995 K HA 0.247 4.567 4.320 0.000 0.000 0.246 995 K C -0.671 175.875 176.600 -0.090 0.000 0.954 995 K CA -0.830 55.425 56.287 -0.053 0.000 0.824 995 K CB 1.953 34.397 32.500 -0.093 0.000 1.167 995 K HN 0.670 nan 8.250 nan 0.000 0.431 996 T N 2.687 117.175 114.554 -0.111 0.000 2.916 996 T HA 0.242 4.592 4.350 0.000 0.000 0.303 996 T C 0.142 174.738 174.700 -0.172 0.000 1.025 996 T CA 0.155 62.190 62.100 -0.108 0.000 1.142 996 T CB 0.145 68.961 68.868 -0.088 0.000 0.947 996 T HN 0.211 nan 8.240 nan 0.000 0.544 997 M N 2.377 121.896 119.600 -0.135 0.000 2.386 997 M HA 0.387 4.867 4.480 0.000 0.000 0.293 997 M C 0.756 177.015 176.300 -0.068 0.000 1.120 997 M CA -0.687 54.526 55.300 -0.146 0.000 0.909 997 M CB 1.989 34.484 32.600 -0.174 0.000 1.661 997 M HN 0.769 nan 8.290 nan 0.000 0.452 998 G N 2.756 111.523 108.800 -0.055 0.000 3.022 998 G HA2 0.314 4.274 3.960 0.000 0.000 0.157 998 G HA3 0.314 4.274 3.960 0.000 0.000 0.157 998 G C 0.056 174.954 174.900 -0.003 0.000 1.691 998 G CA -0.445 44.641 45.100 -0.022 0.000 1.079 998 G HN 0.589 nan 8.290 nan 0.000 0.549 999 R N 0.360 120.866 120.500 0.010 0.000 2.442 999 R HA 0.173 4.513 4.340 0.000 0.000 0.291 999 R C -0.255 176.070 176.300 0.041 0.000 1.069 999 R CA -0.175 55.943 56.100 0.029 0.000 1.022 999 R CB 0.500 30.818 30.300 0.031 0.000 0.976 999 R HN 0.272 nan 8.270 nan 0.000 0.443 1000 L N 5.687 126.950 121.223 0.066 0.000 2.418 1000 L HA 0.154 4.494 4.340 0.000 0.000 0.274 1000 L C -1.399 175.541 176.870 0.117 0.000 1.135 1000 L CA -1.541 53.356 54.840 0.096 0.000 0.870 1000 L CB 0.254 42.386 42.059 0.122 0.000 1.154 1000 L HN 0.276 nan 8.230 nan 0.000 0.462 1001 P HA 0.096 nan 4.420 nan 0.000 0.238 1001 P C 0.897 178.385 177.300 0.313 0.000 1.794 1001 P CA -0.261 62.960 63.100 0.201 0.000 1.088 1001 P CB 0.859 32.626 31.700 0.112 0.000 1.923 1002 V N 3.492 123.543 119.914 0.228 0.000 2.407 1002 V HA -0.225 3.895 4.120 0.000 0.000 0.248 1002 V C 2.488 178.619 176.094 0.062 0.000 1.055 1002 V CA 1.763 64.114 62.300 0.085 0.000 1.049 1002 V CB -0.856 30.983 31.823 0.026 0.000 0.662 1002 V HN 0.403 nan 8.190 nan 0.000 0.455 1003 R N -1.252 119.362 120.500 0.190 0.000 2.237 1003 R HA -0.091 4.249 4.340 0.000 0.000 0.219 1003 R C 1.727 177.943 176.300 -0.140 0.000 1.080 1003 R CA 1.057 57.137 56.100 -0.034 0.000 0.995 1003 R CB -0.105 30.054 30.300 -0.234 0.000 0.875 1003 R HN 0.568 nan 8.270 nan 0.000 0.462 1004 W N -0.056 121.320 121.300 0.127 0.000 3.239 1004 W HA 0.289 4.949 4.660 -0.000 0.000 0.348 1004 W C -0.028 176.590 176.519 0.166 0.000 1.183 1004 W CA -0.435 57.027 57.345 0.195 0.000 1.819 1004 W CB 0.241 29.809 29.460 0.181 0.000 1.091 1004 W HN 0.004 nan 8.180 nan 0.000 0.629 1005 M N 0.423 120.095 119.600 0.120 0.000 2.300 1005 M HA 0.427 4.907 4.480 0.000 0.000 0.348 1005 M C 0.520 176.343 176.300 -0.794 0.000 1.151 1005 M CA -0.361 54.847 55.300 -0.154 0.000 1.046 1005 M CB 1.646 34.180 32.600 -0.109 0.000 1.647 1005 M HN -0.249 nan 8.290 nan 0.000 0.451 1006 A N 3.189 125.404 122.820 -1.008 0.000 2.498 1006 A HA 0.172 4.492 4.320 0.000 0.000 0.239 1006 A C 1.171 178.128 177.584 -1.045 0.000 1.068 1006 A CA -0.165 50.929 52.037 -1.572 0.000 0.766 1006 A CB -0.118 18.483 19.000 -0.665 0.000 1.003 1006 A HN 1.038 nan 8.150 nan 0.000 0.497 1007 I N 0.994 120.883 120.570 -1.134 0.000 2.147 1007 I HA -0.356 3.814 4.170 0.000 0.000 0.245 1007 I C 2.603 178.542 176.117 -0.297 0.000 1.059 1007 I CA 2.292 63.278 61.300 -0.523 0.000 1.320 1007 I CB -0.236 37.602 38.000 -0.271 0.000 1.021 1007 I HN 0.936 nan 8.210 nan 0.000 0.415 1008 E N 0.363 120.410 120.200 -0.254 0.000 2.418 1008 E HA -0.114 4.236 4.350 0.000 0.000 0.197 1008 E C 1.828 178.321 176.600 -0.178 0.000 1.026 1008 E CA 1.248 57.590 56.400 -0.096 0.000 0.862 1008 E CB -0.124 29.520 29.700 -0.092 0.000 0.799 1008 E HN 0.443 nan 8.360 nan 0.000 0.518 1009 S N 0.871 116.363 115.700 -0.347 0.000 2.421 1009 S HA 0.125 4.595 4.470 0.000 0.000 0.224 1009 S C 2.075 176.542 174.600 -0.223 0.000 1.035 1009 S CA 0.212 58.137 58.200 -0.457 0.000 0.953 1009 S CB -0.105 62.727 63.200 -0.615 0.000 0.810 1009 S HN 0.162 nan 8.310 nan 0.000 0.497 1010 L N 1.534 122.621 121.223 -0.226 0.000 2.017 1010 L HA -0.063 4.277 4.340 0.000 0.000 0.208 1010 L C 0.327 177.179 176.870 -0.030 0.000 1.073 1010 L CA 0.703 55.458 54.840 -0.141 0.000 0.745 1010 L CB -0.569 41.256 42.059 -0.390 0.000 0.894 1010 L HN 0.255 nan 8.230 nan 0.000 0.432 1011 N N -1.181 117.453 118.700 -0.109 0.000 2.508 1011 N HA 0.165 4.905 4.740 0.000 0.000 0.285 1011 N C 0.031 175.429 175.510 -0.186 0.000 1.144 1011 N CA -0.480 52.414 53.050 -0.261 0.000 0.978 1011 N CB 0.844 39.139 38.487 -0.320 0.000 1.180 1011 N HN 0.163 nan 8.380 nan 0.000 0.484 1012 Y N -0.964 119.313 120.300 -0.037 0.000 4.535 1012 Y HA -0.364 4.186 4.550 0.000 0.000 0.301 1012 Y C 0.673 176.539 175.900 -0.056 0.000 1.046 1012 Y CA 0.951 59.023 58.100 -0.046 0.000 1.970 1012 Y CB -1.793 36.632 38.460 -0.059 0.000 1.093 1012 Y HN 0.558 nan 8.280 nan 0.000 0.460 1013 S N -0.949 114.764 115.700 0.020 0.000 3.614 1013 S HA -0.131 4.339 4.470 0.000 0.000 0.360 1013 S C -0.080 174.478 174.600 -0.071 0.000 1.023 1013 S CA 0.499 58.707 58.200 0.014 0.000 1.114 1013 S CB -1.494 61.790 63.200 0.140 0.000 0.907 1013 S HN 0.428 nan 8.310 nan 0.000 0.470 1014 V N 1.284 121.025 119.914 -0.288 0.000 2.481 1014 V HA 0.588 4.708 4.120 0.000 0.000 0.286 1014 V C -0.186 175.528 176.094 -0.633 0.000 1.042 1014 V CA -0.319 61.826 62.300 -0.258 0.000 0.928 1014 V CB 0.985 32.726 31.823 -0.136 0.000 0.986 1014 V HN 0.436 nan 8.190 nan 0.000 0.462 1015 Y N 2.364 122.674 120.300 0.017 0.000 2.331 1015 Y HA 0.618 5.168 4.550 0.000 0.000 0.326 1015 Y C 0.357 176.268 175.900 0.017 0.000 1.020 1015 Y CA -0.551 57.558 58.100 0.016 0.000 1.136 1015 Y CB 2.309 40.770 38.460 0.002 0.000 1.157 1015 Y HN 0.826 nan 8.280 nan 0.000 0.444 1016 T N -2.877 111.761 114.554 0.141 0.000 2.681 1016 T HA 0.265 4.615 4.350 0.000 0.000 0.296 1016 T C 0.671 175.452 174.700 0.135 0.000 1.157 1016 T CA -0.543 61.622 62.100 0.107 0.000 1.025 1016 T CB 1.456 70.368 68.868 0.072 0.000 1.441 1016 T HN 0.292 nan 8.240 nan 0.000 0.504 1017 T N 0.947 115.577 114.554 0.126 0.000 2.788 1017 T HA -0.067 4.283 4.350 0.000 0.000 0.268 1017 T C 1.774 176.549 174.700 0.125 0.000 1.044 1017 T CA 2.007 64.209 62.100 0.170 0.000 1.139 1017 T CB -0.771 68.194 68.868 0.162 0.000 0.867 1017 T HN 0.685 nan 8.240 nan 0.000 0.454 1018 N N 1.091 119.839 118.700 0.080 0.000 2.166 1018 N HA -0.108 4.632 4.740 0.000 0.000 0.186 1018 N C 2.182 177.775 175.510 0.139 0.000 1.019 1018 N CA 1.403 54.490 53.050 0.063 0.000 0.856 1018 N CB -0.128 38.394 38.487 0.059 0.000 0.993 1018 N HN 0.421 nan 8.380 nan 0.000 0.426 1019 S N 0.692 116.477 115.700 0.143 0.000 2.402 1019 S HA -0.104 4.366 4.470 0.000 0.000 0.229 1019 S C 1.366 176.144 174.600 0.297 0.000 1.021 1019 S CA 1.025 59.329 58.200 0.173 0.000 0.974 1019 S CB -0.159 63.064 63.200 0.038 0.000 0.800 1019 S HN 0.120 nan 8.310 nan 0.000 0.484 1020 D N 1.503 122.087 120.400 0.306 0.000 2.149 1020 D HA -0.038 4.602 4.640 0.000 0.000 0.198 1020 D C 2.015 178.602 176.300 0.478 0.000 0.990 1020 D CA 0.842 55.091 54.000 0.415 0.000 0.839 1020 D CB -0.517 40.562 40.800 0.465 0.000 0.948 1020 D HN 0.315 nan 8.370 nan 0.000 0.460 1021 V N 0.562 120.618 119.914 0.236 0.000 2.358 1021 V HA -0.185 3.935 4.120 0.000 0.000 0.246 1021 V C 2.115 178.398 176.094 0.315 0.000 1.047 1021 V CA 1.187 63.500 62.300 0.021 0.000 1.035 1021 V CB -0.361 31.266 31.823 -0.327 0.000 0.658 1021 V HN 0.395 nan 8.190 nan 0.000 0.452 1022 W N 1.203 122.630 121.300 0.210 0.000 2.335 1022 W HA -0.220 4.440 4.660 0.000 0.000 0.311 1022 W C 2.536 179.322 176.519 0.444 0.000 1.213 1022 W CA 2.267 59.829 57.345 0.362 0.000 1.274 1022 W CB -0.764 28.849 29.460 0.255 0.000 1.148 1022 W HN 0.345 nan 8.180 nan 0.000 0.498 1023 S N -0.132 116.040 115.700 0.786 0.000 2.382 1023 S HA -0.277 4.193 4.470 0.000 0.000 0.228 1023 S C 1.520 176.483 174.600 0.605 0.000 1.027 1023 S CA 1.637 60.255 58.200 0.697 0.000 0.991 1023 S CB -1.179 62.358 63.200 0.563 0.000 0.823 1023 S HN 0.427 nan 8.310 nan 0.000 0.469 1024 Y N 2.687 123.252 120.300 0.442 0.000 2.165 1024 Y HA -0.119 4.431 4.550 0.000 0.000 0.286 1024 Y C 2.412 178.485 175.900 0.289 0.000 1.155 1024 Y CA 1.236 59.559 58.100 0.372 0.000 1.164 1024 Y CB -1.036 37.697 38.460 0.454 0.000 0.978 1024 Y HN 0.215 nan 8.280 nan 0.000 0.513 1025 G N -0.301 108.654 108.800 0.257 0.000 2.513 1025 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 1025 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 1025 G C 1.666 176.730 174.900 0.274 0.000 1.160 1025 G CA 1.789 46.883 45.100 -0.011 0.000 0.767 1025 G HN 0.390 nan 8.290 nan 0.000 0.571 1026 V N 0.655 120.862 119.914 0.489 0.000 2.453 1026 V HA -0.048 4.072 4.120 0.000 0.000 0.247 1026 V C 2.663 178.952 176.094 0.324 0.000 1.048 1026 V CA 1.407 63.898 62.300 0.319 0.000 1.049 1026 V CB -0.396 31.410 31.823 -0.028 0.000 0.672 1026 V HN 0.392 nan 8.190 nan 0.000 0.457 1027 L N -0.446 120.963 121.223 0.311 0.000 2.042 1027 L HA -0.198 4.142 4.340 0.000 0.000 0.210 1027 L C 2.427 179.331 176.870 0.056 0.000 1.076 1027 L CA 1.665 56.641 54.840 0.225 0.000 0.749 1027 L CB -0.233 41.898 42.059 0.119 0.000 0.893 1027 L HN 0.346 nan 8.230 nan 0.000 0.432 1028 L N -0.722 120.396 121.223 -0.175 0.000 2.042 1028 L HA -0.265 4.075 4.340 0.000 0.000 0.210 1028 L C 2.098 179.004 176.870 0.059 0.000 1.076 1028 L CA 2.080 56.822 54.840 -0.165 0.000 0.749 1028 L CB -0.896 40.983 42.059 -0.301 0.000 0.893 1028 L HN 0.455 nan 8.230 nan 0.000 0.432 1029 W N 0.640 121.934 121.300 -0.009 0.000 2.363 1029 W HA -0.178 4.483 4.660 0.000 0.000 0.296 1029 W C 2.337 178.890 176.519 0.057 0.000 1.212 1029 W CA 1.834 59.211 57.345 0.053 0.000 1.260 1029 W CB 0.060 29.589 29.460 0.114 0.000 1.131 1029 W HN 0.227 nan 8.180 nan 0.000 0.530 1030 E N 0.137 120.602 120.200 0.441 0.000 2.110 1030 E HA -0.253 4.097 4.350 0.000 0.000 0.193 1030 E C 2.058 178.729 176.600 0.120 0.000 0.988 1030 E CA 1.719 58.315 56.400 0.327 0.000 0.804 1030 E CB -0.433 29.503 29.700 0.393 0.000 0.745 1030 E HN 0.400 nan 8.360 nan 0.000 0.458 1031 I N 0.601 121.233 120.570 0.103 0.000 2.142 1031 I HA -0.263 3.907 4.170 0.000 0.000 0.240 1031 I C 2.371 178.510 176.117 0.036 0.000 1.078 1031 I CA 0.951 62.311 61.300 0.100 0.000 1.343 1031 I CB -0.233 37.845 38.000 0.130 0.000 1.046 1031 I HN -0.015 nan 8.210 nan 0.000 0.405 1032 V N 0.595 120.479 119.914 -0.050 0.000 2.427 1032 V HA -0.215 3.905 4.120 0.000 0.000 0.248 1032 V C 2.387 178.380 176.094 -0.169 0.000 1.051 1032 V CA 2.085 64.328 62.300 -0.095 0.000 1.048 1032 V CB -0.710 31.037 31.823 -0.127 0.000 0.666 1032 V HN 0.599 nan 8.190 nan 0.000 0.456 1033 S N -0.454 115.031 115.700 -0.358 0.000 2.603 1033 S HA 0.114 4.584 4.470 0.000 0.000 0.220 1033 S C 0.957 175.473 174.600 -0.141 0.000 0.967 1033 S CA 0.064 58.020 58.200 -0.406 0.000 0.920 1033 S CB -0.493 62.115 63.200 -0.987 0.000 0.773 1033 S HN 0.464 nan 8.310 nan 0.000 0.529 1034 L N 0.081 121.274 121.223 -0.051 0.000 3.730 1034 L HA -0.180 4.160 4.340 0.000 0.000 0.410 1034 L C 1.004 177.879 176.870 0.008 0.000 1.234 1034 L CA 0.158 55.006 54.840 0.013 0.000 0.911 1034 L CB -2.327 39.757 42.059 0.041 0.000 1.942 1034 L HN 0.664 nan 8.230 nan 0.000 0.860 1035 G N -1.549 107.280 108.800 0.049 0.000 2.134 1035 G HA2 -0.051 3.909 3.960 0.000 0.000 0.209 1035 G HA3 -0.051 3.909 3.960 0.000 0.000 0.209 1035 G C 0.518 175.510 174.900 0.153 0.000 0.993 1035 G CA -0.048 45.119 45.100 0.111 0.000 0.669 1035 G HN 1.094 nan 8.290 nan 0.000 0.519 1036 G N -0.213 108.673 108.800 0.144 0.000 2.491 1036 G HA2 0.470 4.430 3.960 0.000 0.000 0.238 1036 G HA3 0.470 4.430 3.960 0.000 0.000 0.238 1036 G C 0.334 175.504 174.900 0.449 0.000 1.277 1036 G CA 0.808 46.059 45.100 0.253 0.000 0.851 1036 G HN 0.544 nan 8.290 nan 0.000 0.573 1037 T N 4.072 118.823 114.554 0.329 0.000 2.794 1037 T HA 0.357 4.707 4.350 0.000 0.000 0.296 1037 T C -2.045 172.700 174.700 0.074 0.000 0.949 1037 T CA -0.515 61.726 62.100 0.234 0.000 1.101 1037 T CB 1.305 70.279 68.868 0.176 0.000 0.905 1037 T HN 0.268 nan 8.240 nan 0.000 0.516 1038 P HA 0.123 nan 4.420 nan 0.000 0.268 1038 P C -0.478 176.520 177.300 -0.504 0.000 1.204 1038 P CA -0.185 62.362 63.100 -0.921 0.000 0.768 1038 P CB -0.096 30.932 31.700 -1.120 0.000 0.842 1039 Y N -0.897 119.115 120.300 -0.480 0.000 3.305 1039 Y HA -0.263 4.287 4.550 0.000 0.000 0.212 1039 Y C 0.987 176.831 175.900 -0.094 0.000 1.248 1039 Y CA -0.348 57.622 58.100 -0.217 0.000 1.359 1039 Y CB -2.562 35.781 38.460 -0.195 0.000 1.407 1039 Y HN 0.359 nan 8.280 nan 0.000 0.572 1040 C N 1.533 120.862 119.300 0.049 0.000 2.437 1040 C HA 0.320 4.780 4.460 0.000 0.000 0.399 1040 C C 1.858 176.896 174.990 0.081 0.000 1.478 1040 C CA 1.808 60.876 59.018 0.084 0.000 1.538 1040 C CB -0.565 27.242 27.740 0.111 0.000 2.506 1040 C HN 1.495 nan 8.230 nan 0.000 0.603 1041 G N 4.740 113.578 108.800 0.064 0.000 2.175 1041 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 1041 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 1041 G C -0.125 174.791 174.900 0.028 0.000 0.982 1041 G CA 0.450 45.578 45.100 0.046 0.000 0.641 1041 G HN 0.757 nan 8.290 nan 0.000 0.527 1042 M N 1.982 121.602 119.600 0.033 0.000 2.294 1042 M HA 0.562 5.042 4.480 0.000 0.000 0.335 1042 M C 0.366 176.654 176.300 -0.020 0.000 1.079 1042 M CA -0.270 55.023 55.300 -0.012 0.000 0.982 1042 M CB 1.473 34.064 32.600 -0.014 0.000 1.651 1042 M HN 0.074 nan 8.290 nan 0.000 0.437 1043 T N 2.802 117.333 114.554 -0.038 0.000 2.899 1043 T HA 0.067 4.418 4.350 0.000 0.000 0.295 1043 T C 1.064 175.744 174.700 -0.034 0.000 1.033 1043 T CA -0.659 61.428 62.100 -0.022 0.000 1.084 1043 T CB 0.797 69.653 68.868 -0.020 0.000 0.979 1043 T HN 0.867 nan 8.240 nan 0.000 0.532 1044 C N 1.951 121.256 119.300 0.008 0.000 2.413 1044 C HA -0.080 4.380 4.460 0.000 0.000 0.277 1044 C C 2.955 178.023 174.990 0.129 0.000 1.265 1044 C CA 0.939 59.981 59.018 0.041 0.000 1.752 1044 C CB -1.521 26.282 27.740 0.105 0.000 1.998 1044 C HN 1.038 nan 8.230 nan 0.000 0.489 1045 A N 1.497 124.373 122.820 0.094 0.000 1.877 1045 A HA -0.216 4.104 4.320 0.000 0.000 0.216 1045 A C 2.060 179.689 177.584 0.075 0.000 1.186 1045 A CA 1.850 53.940 52.037 0.088 0.000 0.620 1045 A CB -0.678 18.311 19.000 -0.020 0.000 0.822 1045 A HN 0.825 nan 8.150 nan 0.000 0.443 1046 E N 0.048 120.236 120.200 -0.020 0.000 2.409 1046 E HA -0.061 4.289 4.350 0.000 0.000 0.198 1046 E C 1.699 178.215 176.600 -0.140 0.000 1.024 1046 E CA 0.712 57.063 56.400 -0.083 0.000 0.861 1046 E CB -0.398 29.227 29.700 -0.125 0.000 0.788 1046 E HN 0.618 nan 8.360 nan 0.000 0.521 1047 L N -0.052 121.072 121.223 -0.165 0.000 2.072 1047 L HA -0.129 4.211 4.340 0.000 0.000 0.205 1047 L C 2.122 178.866 176.870 -0.210 0.000 1.079 1047 L CA 1.114 55.775 54.840 -0.299 0.000 0.752 1047 L CB -0.419 41.358 42.059 -0.470 0.000 0.906 1047 L HN 0.093 nan 8.230 nan 0.000 0.436 1048 Y N 0.471 120.673 120.300 -0.164 0.000 2.207 1048 Y HA -0.251 4.299 4.550 0.000 0.000 0.287 1048 Y C 2.605 178.440 175.900 -0.109 0.000 1.156 1048 Y CA 1.394 59.414 58.100 -0.132 0.000 1.182 1048 Y CB -0.224 38.167 38.460 -0.115 0.000 0.979 1048 Y HN 0.248 nan 8.280 nan 0.000 0.521 1049 E N -0.138 120.096 120.200 0.058 0.000 2.122 1049 E HA -0.097 4.253 4.350 0.000 0.000 0.190 1049 E C 1.831 178.418 176.600 -0.022 0.000 0.977 1049 E CA 0.841 57.243 56.400 0.003 0.000 0.820 1049 E CB -0.078 29.610 29.700 -0.020 0.000 0.770 1049 E HN 0.505 nan 8.360 nan 0.000 0.462 1050 K N 0.640 121.004 120.400 -0.060 0.000 2.211 1050 K HA 0.099 4.419 4.320 0.000 0.000 0.201 1050 K C 2.328 178.960 176.600 0.054 0.000 1.052 1050 K CA 0.199 56.459 56.287 -0.045 0.000 0.973 1050 K CB 0.113 32.495 32.500 -0.197 0.000 0.766 1050 K HN 0.033 nan 8.250 nan 0.000 0.466 1051 L N 1.330 122.569 121.223 0.026 0.000 1.989 1051 L HA -0.159 4.181 4.340 0.000 0.000 0.211 1051 L C -0.704 176.220 176.870 0.089 0.000 1.071 1051 L CA 1.575 56.464 54.840 0.082 0.000 0.749 1051 L CB -1.640 40.430 42.059 0.018 0.000 0.890 1051 L HN 0.045 nan 8.230 nan 0.000 0.431 1052 P HA -0.227 nan 4.420 nan 0.000 0.216 1052 P C 1.084 178.423 177.300 0.065 0.000 1.154 1052 P CA 1.418 64.549 63.100 0.053 0.000 0.865 1052 P CB -0.099 31.621 31.700 0.034 0.000 0.789 1053 Q N -1.554 118.285 119.800 0.064 0.000 2.515 1053 Q HA 0.158 4.498 4.340 0.000 0.000 0.214 1053 Q C 1.260 177.316 176.000 0.095 0.000 0.971 1053 Q CA 0.641 56.486 55.803 0.069 0.000 0.952 1053 Q CB -0.608 28.165 28.738 0.059 0.000 0.999 1053 Q HN 0.259 nan 8.270 nan 0.000 0.524 1054 G N 0.548 109.413 108.800 0.109 0.000 2.159 1054 G HA2 -0.364 3.596 3.960 0.000 0.000 0.256 1054 G HA3 -0.364 3.596 3.960 0.000 0.000 0.256 1054 G C -0.229 174.746 174.900 0.124 0.000 0.977 1054 G CA -0.042 45.122 45.100 0.107 0.000 0.652 1054 G HN 0.527 nan 8.290 nan 0.000 0.531 1055 Y N 2.532 122.855 120.300 0.038 0.000 2.511 1055 Y HA 0.530 5.080 4.550 -0.000 0.000 0.332 1055 Y C 0.774 176.700 175.900 0.043 0.000 1.177 1055 Y CA -0.006 58.117 58.100 0.038 0.000 1.422 1055 Y CB 0.460 38.926 38.460 0.010 0.000 1.271 1055 Y HN 0.244 nan 8.280 nan 0.000 0.550 1056 R N 5.345 125.499 120.500 -0.577 0.000 2.867 1056 R HA 0.387 4.727 4.340 0.000 0.000 0.268 1056 R C -1.139 174.767 176.300 -0.656 0.000 1.014 1056 R CA -1.378 54.461 56.100 -0.435 0.000 0.946 1056 R CB 1.306 31.531 30.300 -0.125 0.000 1.208 1056 R HN 0.807 nan 8.270 nan 0.000 0.477 1057 L N 2.070 123.012 121.223 -0.468 0.000 2.543 1057 L HA -0.005 4.335 4.340 0.000 0.000 0.285 1057 L C 1.176 178.066 176.870 0.033 0.000 1.236 1057 L CA 0.532 55.128 54.840 -0.407 0.000 0.871 1057 L CB 0.253 41.805 42.059 -0.845 0.000 1.121 1057 L HN 0.759 nan 8.230 nan 0.000 0.501 1058 E N 4.510 124.748 120.200 0.063 0.000 2.319 1058 E HA 0.186 4.536 4.350 0.000 0.000 0.268 1058 E C -0.130 176.520 176.600 0.082 0.000 1.050 1058 E CA -0.792 55.663 56.400 0.093 0.000 0.878 1058 E CB 0.731 30.456 29.700 0.041 0.000 1.066 1058 E HN 0.556 nan 8.360 nan 0.000 0.406 1059 K N 2.315 122.406 120.400 -0.514 0.000 2.453 1059 K HA 0.120 4.440 4.320 0.000 0.000 0.280 1059 K C -2.141 174.330 176.600 -0.215 0.000 1.045 1059 K CA -1.023 54.824 56.287 -0.733 0.000 1.059 1059 K CB 0.028 31.831 32.500 -1.162 0.000 0.901 1059 K HN 0.310 nan 8.250 nan 0.000 0.475 1060 P HA -0.031 nan 4.420 nan 0.000 0.271 1060 P C 0.494 177.733 177.300 -0.101 0.000 1.233 1060 P CA -0.217 62.813 63.100 -0.117 0.000 0.789 1060 P CB 0.576 32.117 31.700 -0.265 0.000 0.951 1061 L N 0.796 121.981 121.223 -0.063 0.000 2.131 1061 L HA -0.091 4.249 4.340 0.000 0.000 0.206 1061 L C 1.853 178.719 176.870 -0.007 0.000 1.087 1061 L CA 1.184 56.004 54.840 -0.034 0.000 0.767 1061 L CB -0.703 41.359 42.059 0.005 0.000 0.917 1061 L HN 0.476 nan 8.230 nan 0.000 0.441 1062 N N -0.641 118.086 118.700 0.044 0.000 2.521 1062 N HA -0.099 4.641 4.740 0.000 0.000 0.188 1062 N C 0.242 175.768 175.510 0.026 0.000 1.146 1062 N CA 0.021 53.120 53.050 0.083 0.000 0.893 1062 N CB -0.760 37.820 38.487 0.155 0.000 0.975 1062 N HN 0.167 nan 8.380 nan 0.000 0.451 1063 C N 1.126 120.417 119.300 -0.015 0.000 2.350 1063 C HA 0.342 4.802 4.460 0.000 0.000 0.348 1063 C C 0.078 175.074 174.990 0.010 0.000 1.260 1063 C CA -0.937 58.079 59.018 -0.003 0.000 1.966 1063 C CB -0.363 27.359 27.740 -0.030 0.000 2.380 1063 C HN 0.446 nan 8.230 nan 0.000 0.535 1064 D N 2.935 123.372 120.400 0.062 0.000 2.304 1064 D HA 0.149 4.789 4.640 0.000 0.000 0.247 1064 D C 1.050 177.415 176.300 0.109 0.000 1.089 1064 D CA 0.122 54.163 54.000 0.069 0.000 0.910 1064 D CB 0.893 41.760 40.800 0.112 0.000 1.199 1064 D HN 0.594 nan 8.370 nan 0.000 0.426 1065 D N 2.111 122.560 120.400 0.083 0.000 2.190 1065 D HA -0.177 4.463 4.640 0.000 0.000 0.200 1065 D C 1.232 177.621 176.300 0.149 0.000 0.992 1065 D CA 1.173 55.244 54.000 0.118 0.000 0.854 1065 D CB 0.219 41.065 40.800 0.075 0.000 0.936 1065 D HN 0.618 nan 8.370 nan 0.000 0.462 1066 E N -0.167 120.126 120.200 0.154 0.000 2.158 1066 E HA -0.075 4.275 4.350 0.000 0.000 0.191 1066 E C 2.271 178.905 176.600 0.056 0.000 0.982 1066 E CA 0.293 56.767 56.400 0.123 0.000 0.823 1066 E CB 0.349 30.172 29.700 0.205 0.000 0.766 1066 E HN 0.116 nan 8.360 nan 0.000 0.468 1067 V N 0.518 120.488 119.914 0.093 0.000 2.548 1067 V HA -0.228 3.892 4.120 0.000 0.000 0.249 1067 V C 1.983 178.091 176.094 0.024 0.000 1.055 1067 V CA 1.376 63.689 62.300 0.021 0.000 1.065 1067 V CB -0.608 31.240 31.823 0.042 0.000 0.681 1067 V HN 0.280 nan 8.190 nan 0.000 0.462 1068 Y N 1.788 122.058 120.300 -0.050 0.000 2.224 1068 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 1068 Y C 2.272 178.093 175.900 -0.131 0.000 1.146 1068 Y CA 1.640 59.695 58.100 -0.074 0.000 1.182 1068 Y CB -0.407 38.039 38.460 -0.023 0.000 0.983 1068 Y HN 0.297 nan 8.280 nan 0.000 0.524 1069 D N -0.066 120.250 120.400 -0.140 0.000 2.104 1069 D HA -0.200 4.440 4.640 0.000 0.000 0.194 1069 D C 2.203 178.322 176.300 -0.301 0.000 0.994 1069 D CA 1.451 55.319 54.000 -0.221 0.000 0.830 1069 D CB -0.621 40.126 40.800 -0.088 0.000 0.959 1069 D HN 0.381 nan 8.370 nan 0.000 0.452 1070 L N 0.370 121.449 121.223 -0.241 0.000 2.046 1070 L HA -0.120 4.220 4.340 0.000 0.000 0.208 1070 L C 2.201 178.827 176.870 -0.408 0.000 1.077 1070 L CA 1.544 56.236 54.840 -0.246 0.000 0.747 1070 L CB -0.552 41.419 42.059 -0.146 0.000 0.896 1070 L HN 0.016 nan 8.230 nan 0.000 0.432 1071 M N -1.148 118.123 119.600 -0.548 0.000 2.082 1071 M HA -0.216 4.264 4.480 0.000 0.000 0.258 1071 M C 2.219 177.641 176.300 -1.463 0.000 1.069 1071 M CA 1.507 56.188 55.300 -1.032 0.000 1.102 1071 M CB -0.529 31.475 32.600 -0.992 0.000 1.336 1071 M HN 0.146 nan 8.290 nan 0.000 0.404 1072 R N 0.535 120.419 120.500 -1.025 0.000 2.115 1072 R HA -0.077 4.263 4.340 0.000 0.000 0.230 1072 R C 1.976 177.981 176.300 -0.491 0.000 1.111 1072 R CA 1.225 56.896 56.100 -0.715 0.000 0.976 1072 R CB -0.741 29.228 30.300 -0.551 0.000 0.870 1072 R HN 0.608 nan 8.270 nan 0.000 0.445 1073 Q N -0.580 118.953 119.800 -0.445 0.000 2.119 1073 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 1073 Q C 2.107 177.925 176.000 -0.304 0.000 0.972 1073 Q CA 1.442 57.066 55.803 -0.298 0.000 0.847 1073 Q CB -0.098 28.500 28.738 -0.234 0.000 0.903 1073 Q HN 0.311 nan 8.270 nan 0.000 0.433 1074 C N -0.637 118.392 119.300 -0.453 0.000 2.449 1074 C HA -0.086 4.374 4.460 0.000 0.000 0.283 1074 C C 1.096 175.917 174.990 -0.281 0.000 1.453 1074 C CA -0.018 58.778 59.018 -0.370 0.000 1.779 1074 C CB -0.915 26.570 27.740 -0.426 0.000 1.779 1074 C HN 0.613 nan 8.230 nan 0.000 0.546 1075 W N 0.490 121.500 121.300 -0.483 0.000 3.005 1075 W HA 0.335 4.995 4.660 -0.000 0.000 0.374 1075 W C 0.742 177.042 176.519 -0.366 0.000 1.076 1075 W CA -1.189 55.643 57.345 -0.856 0.000 1.794 1075 W CB -0.888 27.898 29.460 -1.123 0.000 1.113 1075 W HN 0.235 nan 8.180 nan 0.000 0.584 1076 R N 1.681 122.175 120.500 -0.011 0.000 2.583 1076 R HA -0.078 4.262 4.340 0.000 0.000 0.274 1076 R C 1.651 178.019 176.300 0.113 0.000 0.998 1076 R CA 0.432 56.541 56.100 0.014 0.000 1.081 1076 R CB 0.732 30.997 30.300 -0.057 0.000 0.940 1076 R HN 0.169 nan 8.270 nan 0.000 0.413 1077 E N 2.970 123.227 120.200 0.096 0.000 2.065 1077 E HA -0.243 4.107 4.350 0.000 0.000 0.201 1077 E C -0.327 176.269 176.600 -0.008 0.000 1.016 1077 E CA 1.482 57.942 56.400 0.101 0.000 0.818 1077 E CB 0.193 29.925 29.700 0.054 0.000 0.749 1077 E HN 0.342 nan 8.360 nan 0.000 0.453 1078 K N 1.064 121.369 120.400 -0.159 0.000 2.338 1078 K HA 0.049 4.369 4.320 0.000 0.000 0.290 1078 K C -1.970 174.353 176.600 -0.462 0.000 1.069 1078 K CA -1.230 54.772 56.287 -0.475 0.000 0.941 1078 K CB 1.099 33.144 32.500 -0.757 0.000 1.023 1078 K HN 0.054 nan 8.250 nan 0.000 0.477 1079 P HA -0.201 nan 4.420 nan 0.000 0.216 1079 P C 0.333 177.583 177.300 -0.083 0.000 1.150 1079 P CA 1.284 64.329 63.100 -0.091 0.000 0.843 1079 P CB -0.002 31.713 31.700 0.026 0.000 0.787 1080 Y N -2.021 118.286 120.300 0.011 0.000 2.529 1080 Y HA 0.274 4.824 4.550 0.000 0.000 0.290 1080 Y C 1.546 177.442 175.900 -0.006 0.000 1.177 1080 Y CA -0.000 58.098 58.100 -0.003 0.000 1.305 1080 Y CB -1.153 37.303 38.460 -0.007 0.000 1.047 1080 Y HN 0.002 nan 8.280 nan 0.000 0.522 1081 E N 0.628 120.704 120.200 -0.207 0.000 2.460 1081 E HA 0.133 4.483 4.350 0.000 0.000 0.200 1081 E C 0.334 176.883 176.600 -0.086 0.000 1.011 1081 E CA -0.243 56.089 56.400 -0.114 0.000 0.912 1081 E CB 0.354 29.949 29.700 -0.175 0.000 0.953 1081 E HN 0.402 nan 8.360 nan 0.000 0.494 1082 R N 2.273 122.720 120.500 -0.088 0.000 2.643 1082 R HA 0.100 4.440 4.340 0.000 0.000 0.270 1082 R C -2.198 174.042 176.300 -0.100 0.000 1.061 1082 R CA -1.254 54.793 56.100 -0.089 0.000 1.107 1082 R CB 0.022 30.285 30.300 -0.061 0.000 0.999 1082 R HN -0.002 nan 8.270 nan 0.000 0.460 1083 P HA -0.003 nan 4.420 nan 0.000 0.272 1083 P C -0.652 176.530 177.300 -0.197 0.000 1.230 1083 P CA -0.332 62.686 63.100 -0.137 0.000 0.788 1083 P CB 0.915 32.530 31.700 -0.143 0.000 0.949 1084 S N 0.624 116.235 115.700 -0.149 0.000 2.603 1084 S HA 0.174 4.644 4.470 0.000 0.000 0.268 1084 S C 1.076 175.559 174.600 -0.195 0.000 1.317 1084 S CA -0.358 57.743 58.200 -0.166 0.000 1.012 1084 S CB -0.105 63.067 63.200 -0.047 0.000 0.926 1084 S HN 0.213 nan 8.310 nan 0.000 0.539 1085 F N 1.276 121.176 119.950 -0.083 0.000 2.192 1085 F HA -0.063 4.464 4.527 -0.000 0.000 0.301 1085 F C 2.736 178.477 175.800 -0.098 0.000 1.079 1085 F CA 1.350 59.266 58.000 -0.141 0.000 1.303 1085 F CB -1.245 37.674 39.000 -0.136 0.000 1.024 1085 F HN 0.793 nan 8.300 nan 0.000 0.494 1086 A N -0.526 122.363 122.820 0.115 0.000 1.933 1086 A HA -0.227 4.093 4.320 0.000 0.000 0.218 1086 A C 2.137 179.736 177.584 0.025 0.000 1.175 1086 A CA 1.666 53.742 52.037 0.064 0.000 0.628 1086 A CB -0.663 18.369 19.000 0.053 0.000 0.814 1086 A HN 0.482 nan 8.150 nan 0.000 0.444 1087 Q N -0.786 119.012 119.800 -0.004 0.000 2.187 1087 Q HA 0.083 4.423 4.340 0.000 0.000 0.199 1087 Q C 1.931 177.911 176.000 -0.035 0.000 0.957 1087 Q CA 0.978 56.766 55.803 -0.025 0.000 0.857 1087 Q CB -0.165 28.547 28.738 -0.045 0.000 0.929 1087 Q HN 0.715 nan 8.270 nan 0.000 0.453 1088 I N 0.421 120.965 120.570 -0.045 0.000 2.252 1088 I HA -0.249 3.921 4.170 0.000 0.000 0.245 1088 I C 2.151 178.267 176.117 -0.002 0.000 1.102 1088 I CA 0.588 61.865 61.300 -0.038 0.000 1.385 1088 I CB -0.098 37.848 38.000 -0.091 0.000 1.064 1088 I HN 0.228 nan 8.210 nan 0.000 0.414 1089 L N 0.479 121.710 121.223 0.013 0.000 2.046 1089 L HA -0.144 4.196 4.340 0.000 0.000 0.208 1089 L C 2.398 179.271 176.870 0.004 0.000 1.077 1089 L CA 1.732 56.585 54.840 0.023 0.000 0.747 1089 L CB -0.524 41.559 42.059 0.041 0.000 0.896 1089 L HN -0.031 nan 8.230 nan 0.000 0.432 1090 V N -0.651 119.263 119.914 -0.001 0.000 2.287 1090 V HA -0.312 3.808 4.120 0.000 0.000 0.248 1090 V C 2.559 178.633 176.094 -0.033 0.000 1.053 1090 V CA 1.974 64.267 62.300 -0.012 0.000 1.027 1090 V CB -0.867 30.951 31.823 -0.009 0.000 0.646 1090 V HN 0.551 nan 8.190 nan 0.000 0.447 1091 S N 0.066 115.741 115.700 -0.041 0.000 2.356 1091 S HA -0.124 4.346 4.470 0.000 0.000 0.223 1091 S C 1.915 176.454 174.600 -0.100 0.000 1.032 1091 S CA 1.512 59.672 58.200 -0.066 0.000 1.005 1091 S CB -0.394 62.765 63.200 -0.068 0.000 0.867 1091 S HN 0.465 nan 8.310 nan 0.000 0.449 1092 L N 1.663 122.838 121.223 -0.080 0.000 2.093 1092 L HA -0.098 4.242 4.340 0.000 0.000 0.208 1092 L C 2.204 178.988 176.870 -0.143 0.000 1.085 1092 L CA 0.835 55.606 54.840 -0.114 0.000 0.755 1092 L CB -0.625 41.408 42.059 -0.042 0.000 0.904 1092 L HN 0.241 nan 8.230 nan 0.000 0.435 1093 N N -0.066 118.580 118.700 -0.090 0.000 2.223 1093 N HA -0.186 4.554 4.740 0.000 0.000 0.185 1093 N C 1.862 177.325 175.510 -0.077 0.000 1.016 1093 N CA 0.925 53.929 53.050 -0.076 0.000 0.863 1093 N CB -0.273 38.197 38.487 -0.028 0.000 0.983 1093 N HN 0.264 nan 8.380 nan 0.000 0.429 1094 R N 0.572 121.024 120.500 -0.080 0.000 2.081 1094 R HA -0.009 4.331 4.340 0.000 0.000 0.235 1094 R C 2.015 178.256 176.300 -0.099 0.000 1.131 1094 R CA 1.135 57.195 56.100 -0.065 0.000 0.960 1094 R CB -0.087 30.179 30.300 -0.057 0.000 0.856 1094 R HN 0.210 nan 8.270 nan 0.000 0.436 1095 M N 0.330 119.783 119.600 -0.246 0.000 2.132 1095 M HA -0.147 4.333 4.480 0.000 0.000 0.263 1095 M C 2.250 178.427 176.300 -0.204 0.000 1.065 1095 M CA 1.458 56.447 55.300 -0.518 0.000 1.122 1095 M CB -0.159 31.839 32.600 -1.004 0.000 1.365 1095 M HN 0.159 nan 8.290 nan 0.000 0.411 1096 L N -0.263 120.853 121.223 -0.178 0.000 2.201 1096 L HA -0.156 4.184 4.340 0.000 0.000 0.212 1096 L C 2.391 179.253 176.870 -0.013 0.000 1.105 1096 L CA 0.706 55.477 54.840 -0.115 0.000 0.775 1096 L CB -0.441 41.459 42.059 -0.265 0.000 0.913 1096 L HN 0.255 nan 8.230 nan 0.000 0.440 1097 E N -0.423 119.775 120.200 -0.003 0.000 2.230 1097 E HA 0.002 4.352 4.350 0.000 0.000 0.192 1097 E C 0.598 177.231 176.600 0.056 0.000 0.987 1097 E CA 0.252 56.669 56.400 0.028 0.000 0.841 1097 E CB 0.106 29.816 29.700 0.017 0.000 0.783 1097 E HN 0.359 nan 8.360 nan 0.000 0.481 1098 E N 0.348 120.605 120.200 0.096 0.000 2.418 1098 E HA 0.025 4.375 4.350 0.000 0.000 0.261 1098 E C 1.391 178.053 176.600 0.103 0.000 1.070 1098 E CA 0.359 56.836 56.400 0.128 0.000 0.931 1098 E CB 0.512 30.364 29.700 0.255 0.000 0.954 1098 E HN 0.142 nan 8.360 nan 0.000 0.439 1099 R N 3.430 123.961 120.500 0.052 0.000 2.115 1099 R HA -0.094 4.246 4.340 0.000 0.000 0.230 1099 R C 1.372 177.669 176.300 -0.006 0.000 1.111 1099 R CA 1.601 57.715 56.100 0.022 0.000 0.976 1099 R CB -0.704 29.597 30.300 0.002 0.000 0.870 1099 R HN 0.455 nan 8.270 nan 0.000 0.445 1100 K N 1.955 122.324 120.400 -0.051 0.000 2.504 1100 K HA -0.028 4.292 4.320 0.000 0.000 0.278 1100 K C -0.779 175.691 176.600 -0.217 0.000 1.025 1100 K CA 0.560 56.719 56.287 -0.213 0.000 1.093 1100 K CB 0.145 32.387 32.500 -0.430 0.000 0.873 1100 K HN 0.339 nan 8.250 nan 0.000 0.483 1101 T N 4.746 119.188 114.554 -0.187 0.000 2.814 1101 T HA 0.086 4.436 4.350 0.000 0.000 0.297 1101 T C 0.379 174.952 174.700 -0.212 0.000 0.956 1101 T CA -0.038 62.004 62.100 -0.098 0.000 1.123 1101 T CB 0.276 69.113 68.868 -0.051 0.000 0.902 1101 T HN 0.494 nan 8.240 nan 0.000 0.528 1102 Y N 1.838 122.130 120.300 -0.013 0.000 2.524 1102 Y HA 0.287 4.837 4.550 0.000 0.000 0.270 1102 Y C 0.890 176.786 175.900 -0.008 0.000 1.094 1102 Y CA -0.081 58.011 58.100 -0.012 0.000 1.276 1102 Y CB 0.805 39.255 38.460 -0.016 0.000 1.130 1102 Y HN 0.311 nan 8.280 nan 0.000 0.536 1103 V N 1.479 121.474 119.914 0.134 0.000 2.378 1103 V HA 0.217 4.337 4.120 0.000 0.000 0.288 1103 V C -0.642 175.488 176.094 0.060 0.000 1.016 1103 V CA -1.243 61.107 62.300 0.083 0.000 0.840 1103 V CB 1.222 33.089 31.823 0.073 0.000 0.994 1103 V HN 0.115 nan 8.190 nan 0.000 0.431 1104 N N 3.192 121.929 118.700 0.062 0.000 2.470 1104 N HA 0.177 4.917 4.740 0.000 0.000 0.268 1104 N C 0.856 176.424 175.510 0.097 0.000 1.136 1104 N CA 0.485 53.579 53.050 0.074 0.000 0.961 1104 N CB 1.471 40.014 38.487 0.094 0.000 1.067 1104 N HN 0.837 nan 8.380 nan 0.000 0.468 1105 T N -1.946 112.641 114.554 0.054 0.000 3.091 1105 T HA 0.128 4.478 4.350 0.000 0.000 0.277 1105 T C 0.416 175.072 174.700 -0.073 0.000 0.996 1105 T CA -0.356 61.755 62.100 0.019 0.000 0.897 1105 T CB -0.651 68.226 68.868 0.015 0.000 1.109 1105 T HN 0.463 nan 8.240 nan 0.000 0.534 1106 T N 1.267 115.796 114.554 -0.042 0.000 2.909 1106 T HA 0.699 5.049 4.350 0.000 0.000 0.286 1106 T C 0.195 174.785 174.700 -0.183 0.000 1.002 1106 T CA -0.932 61.111 62.100 -0.095 0.000 1.074 1106 T CB 0.993 69.850 68.868 -0.019 0.000 0.984 1106 T HN 0.254 nan 8.240 nan 0.000 0.495 1107 L N 2.714 123.739 121.223 -0.330 0.000 2.464 1107 L HA 0.473 4.813 4.340 0.000 0.000 0.264 1107 L C -0.255 176.514 176.870 -0.168 0.000 1.199 1107 L CA -0.767 53.770 54.840 -0.505 0.000 0.818 1107 L CB 0.095 41.877 42.059 -0.463 0.000 1.102 1107 L HN 0.852 nan 8.230 nan 0.000 0.473 1108 Y N -2.049 118.224 120.300 -0.045 0.000 2.655 1108 Y HA 0.311 4.861 4.550 -0.000 0.000 0.336 1108 Y C 0.707 176.625 175.900 0.030 0.000 1.154 1108 Y CA -1.258 56.842 58.100 -0.000 0.000 1.055 1108 Y CB 0.776 39.248 38.460 0.021 0.000 1.295 1108 Y HN 0.594 nan 8.280 nan 0.000 0.465 1109 E N 0.861 121.185 120.200 0.206 0.000 2.095 1109 E HA -0.246 4.104 4.350 0.000 0.000 0.212 1109 E C 0.944 177.606 176.600 0.102 0.000 1.044 1109 E CA 2.391 58.859 56.400 0.113 0.000 0.857 1109 E CB 0.015 29.774 29.700 0.099 0.000 0.764 1109 E HN 0.547 nan 8.360 nan 0.000 0.462 1110 K N 0.374 120.908 120.400 0.223 0.000 2.469 1110 K HA 0.037 4.357 4.320 0.000 0.000 0.201 1110 K C -0.207 176.429 176.600 0.059 0.000 1.028 1110 K CA -0.272 56.106 56.287 0.151 0.000 1.170 1110 K CB -0.538 32.065 32.500 0.172 0.000 0.874 1110 K HN 0.153 nan 8.250 nan 0.000 0.507 1111 F N 1.529 121.246 119.950 -0.388 0.000 2.629 1111 F HA -0.067 4.460 4.527 0.000 0.000 0.377 1111 F C 0.414 176.004 175.800 -0.352 0.000 1.101 1111 F CA 0.995 58.576 58.000 -0.699 0.000 1.301 1111 F CB 0.612 39.022 39.000 -0.984 0.000 1.062 1111 F HN -0.180 nan 8.300 nan 0.000 0.583 1112 T N 5.747 119.576 114.554 -1.208 0.000 2.993 1112 T HA 0.345 4.695 4.350 0.000 0.000 0.312 1112 T C -1.174 172.859 174.700 -1.112 0.000 1.115 1112 T CA -0.422 61.151 62.100 -0.880 0.000 1.027 1112 T CB 0.331 68.996 68.868 -0.338 0.000 1.116 1112 T HN 0.466 nan 8.240 nan 0.000 0.464 1113 Y N 2.091 122.042 120.300 -0.581 0.000 2.397 1113 Y HA 0.481 5.031 4.550 0.000 0.000 0.335 1113 Y C 1.274 177.061 175.900 -0.188 0.000 1.213 1113 Y CA -0.676 57.240 58.100 -0.308 0.000 1.391 1113 Y CB 0.707 39.140 38.460 -0.045 0.000 1.293 1113 Y HN 0.805 nan 8.280 nan 0.000 0.557 1114 A N 2.585 125.439 122.820 0.056 0.000 2.546 1114 A HA 0.315 4.635 4.320 0.000 0.000 0.243 1114 A C 0.742 178.390 177.584 0.107 0.000 1.063 1114 A CA 0.142 52.214 52.037 0.057 0.000 0.757 1114 A CB -0.491 18.503 19.000 -0.009 0.000 0.991 1114 A HN 0.917 nan 8.150 nan 0.000 0.503 1115 G N 0.908 109.779 108.800 0.119 0.000 2.491 1115 G HA2 0.399 4.359 3.960 0.000 0.000 0.242 1115 G HA3 0.399 4.359 3.960 0.000 0.000 0.242 1115 G C 0.589 175.562 174.900 0.121 0.000 1.266 1115 G CA -0.355 44.810 45.100 0.108 0.000 0.844 1115 G HN 0.690 nan 8.290 nan 0.000 0.571 1116 I N -0.112 120.514 120.570 0.094 0.000 2.947 1116 I HA 0.138 4.308 4.170 0.000 0.000 0.263 1116 I C 0.742 176.917 176.117 0.096 0.000 1.130 1116 I CA 0.313 61.671 61.300 0.095 0.000 1.448 1116 I CB 0.307 38.343 38.000 0.059 0.000 1.222 1116 I HN 0.333 nan 8.210 nan 0.000 0.453 1117 D N 0.000 120.447 120.400 0.078 0.000 6.856 1117 D HA 0.000 4.640 4.640 0.000 0.000 0.175 1117 D CA 0.000 54.043 54.000 0.072 0.000 0.868 1117 D CB 0.000 40.835 40.800 0.058 0.000 0.688 1117 D HN 0.000 nan 8.370 nan 0.000 0.683