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 3ivr_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLHDFTLADV YRRNAALFPD RTAFMVDGVR LTHRDYLARA ERLASGLLRD DATA SEQUENCE GVHTGDRVAI LSQNCSEMIE LIGAVALIGA ILLPVNYRLN ADEIAFVLGD DATA SEQUENCE GAPSVVVAGT DYRDIVAGVL PSLGGVKKAY AIGDGSGPFA PFKDLASDTP DATA SEQUENCE FSAPEFGAAD GFVIIHTAAX XGRPRGALIS QGNLLIAQSS LVDAWRLTEA DATA SEQUENCE DVNLGMLPLF HVTGLGLMLT LQQAGGASVI AAKFDPAQAA RDIEAHKVTV DATA SEQUENCE MAEFAPMLGN ILDQAAPAQL ASLRAVTGLD TPETIERFEA TCPNATFWAT DATA SEQUENCE FGQSETSGLS TFAPYRDRPK SAGRPLFWRT VAVVDAEDRP LPPGEVGEIV DATA SEQUENCE LRGPTVFKGY WNNAAATQHA FRNGWHHTGD MGRFDADGYL FYAGR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.578 174.600 -0.037 0.000 1.055 3 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 3 S CB 0.000 63.130 63.200 -0.117 0.000 0.593 4 L N 2.472 123.683 121.223 -0.020 0.000 2.103 4 L HA -0.033 4.307 4.340 -0.000 0.000 0.215 4 L C 1.585 178.344 176.870 -0.186 0.000 1.080 4 L CA 2.422 57.201 54.840 -0.101 0.000 0.764 4 L CB -0.911 41.081 42.059 -0.113 0.000 0.890 4 L HN 0.573 nan 8.230 nan 0.000 0.435 5 H N -0.857 118.195 119.070 -0.031 0.000 2.526 5 H HA 0.263 4.818 4.556 -0.000 0.000 0.274 5 H C -0.195 175.121 175.328 -0.019 0.000 0.999 5 H CA -0.081 55.954 56.048 -0.022 0.000 1.157 5 H CB -0.288 29.460 29.762 -0.024 0.000 1.407 5 H HN 0.398 nan 8.280 nan 0.000 0.568 6 D N 0.276 120.699 120.400 0.038 0.000 2.175 6 D HA 0.144 4.784 4.640 -0.000 0.000 0.248 6 D C -0.818 175.506 176.300 0.040 0.000 1.047 6 D CA -0.241 53.759 54.000 0.001 0.000 0.883 6 D CB 1.631 42.368 40.800 -0.103 0.000 1.180 6 D HN 0.122 nan 8.370 nan 0.000 0.438 7 F N 2.003 121.884 119.950 -0.115 0.000 2.553 7 F HA 0.210 4.737 4.527 -0.000 0.000 0.335 7 F C 0.089 175.805 175.800 -0.140 0.000 1.148 7 F CA -0.375 57.551 58.000 -0.123 0.000 0.963 7 F CB 1.144 40.084 39.000 -0.101 0.000 1.217 7 F HN 0.192 nan 8.300 nan 0.000 0.441 8 T N 1.849 116.148 114.554 -0.425 0.000 2.870 8 T HA 0.402 4.752 4.350 -0.000 0.000 0.277 8 T C 1.207 175.617 174.700 -0.482 0.000 1.000 8 T CA -0.782 61.127 62.100 -0.317 0.000 0.982 8 T CB 1.150 69.897 68.868 -0.203 0.000 1.249 8 T HN 0.576 nan 8.240 nan 0.000 0.589 9 L N 0.461 121.432 121.223 -0.420 0.000 2.127 9 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 9 L C 3.142 179.449 176.870 -0.939 0.000 1.089 9 L CA 1.569 56.023 54.840 -0.643 0.000 0.757 9 L CB -0.901 40.804 42.059 -0.591 0.000 0.899 9 L HN 0.939 nan 8.230 nan 0.000 0.434 10 A N -0.131 122.398 122.820 -0.484 0.000 1.908 10 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 10 A C 1.949 179.345 177.584 -0.314 0.000 1.181 10 A CA 2.008 53.902 52.037 -0.239 0.000 0.627 10 A CB -0.493 18.545 19.000 0.064 0.000 0.818 10 A HN 0.399 nan 8.150 nan 0.000 0.445 11 D N -0.202 119.895 120.400 -0.505 0.000 2.178 11 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 11 D C 2.073 178.040 176.300 -0.555 0.000 0.974 11 D CA 1.365 54.993 54.000 -0.620 0.000 0.841 11 D CB -0.312 39.813 40.800 -1.126 0.000 0.953 11 D HN 0.267 nan 8.370 nan 0.000 0.478 12 V N 1.184 120.734 119.914 -0.606 0.000 2.295 12 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 12 V C 2.209 178.259 176.094 -0.074 0.000 1.049 12 V CA 1.450 63.584 62.300 -0.277 0.000 1.024 12 V CB -0.798 30.859 31.823 -0.276 0.000 0.648 12 V HN 0.114 nan 8.190 nan 0.000 0.447 13 Y N 0.891 121.198 120.300 0.012 0.000 2.181 13 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 13 Y C 2.647 178.589 175.900 0.070 0.000 1.146 13 Y CA 1.050 59.216 58.100 0.109 0.000 1.164 13 Y CB -0.955 37.611 38.460 0.177 0.000 0.982 13 Y HN 0.182 nan 8.280 nan 0.000 0.515 14 R N -0.150 120.436 120.500 0.144 0.000 2.092 14 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 14 R C 2.414 178.730 176.300 0.027 0.000 1.119 14 R CA 1.136 57.282 56.100 0.076 0.000 0.970 14 R CB -0.291 30.026 30.300 0.028 0.000 0.864 14 R HN 0.290 nan 8.270 nan 0.000 0.440 15 R N 1.020 121.521 120.500 0.001 0.000 2.070 15 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 15 R C 1.642 177.887 176.300 -0.091 0.000 1.137 15 R CA 1.706 57.791 56.100 -0.024 0.000 0.945 15 R CB -0.105 30.221 30.300 0.043 0.000 0.845 15 R HN 0.165 nan 8.270 nan 0.000 0.430 16 N N 0.570 119.256 118.700 -0.024 0.000 2.166 16 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 16 N C 1.540 177.046 175.510 -0.007 0.000 1.019 16 N CA 1.521 54.530 53.050 -0.069 0.000 0.856 16 N CB -0.351 38.027 38.487 -0.182 0.000 0.993 16 N HN 0.346 nan 8.380 nan 0.000 0.426 17 A N 0.612 123.481 122.820 0.080 0.000 1.969 17 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 17 A C 2.300 179.895 177.584 0.017 0.000 1.169 17 A CA 1.629 53.728 52.037 0.104 0.000 0.635 17 A CB -0.554 18.521 19.000 0.125 0.000 0.810 17 A HN 0.306 nan 8.150 nan 0.000 0.445 18 A N -0.443 122.349 122.820 -0.046 0.000 1.897 18 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 18 A C 2.075 179.551 177.584 -0.180 0.000 1.181 18 A CA 1.389 53.374 52.037 -0.087 0.000 0.620 18 A CB -0.367 18.585 19.000 -0.080 0.000 0.821 18 A HN 0.444 nan 8.150 nan 0.000 0.443 19 L N -2.755 118.239 121.223 -0.381 0.000 2.316 19 L HA 0.195 4.535 4.340 -0.000 0.000 0.207 19 L C 0.163 176.622 176.870 -0.684 0.000 1.070 19 L CA 0.365 54.796 54.840 -0.681 0.000 0.820 19 L CB 0.058 41.413 42.059 -1.172 0.000 0.992 19 L HN 0.343 nan 8.230 nan 0.000 0.466 20 F N -0.367 119.578 119.950 -0.008 0.000 2.679 20 F HA 0.341 4.867 4.527 -0.000 0.000 0.354 20 F C -1.674 174.198 175.800 0.121 0.000 1.423 20 F CA -2.437 55.585 58.000 0.036 0.000 1.141 20 F CB -0.494 38.503 39.000 -0.005 0.000 1.168 20 F HN -0.152 nan 8.300 nan 0.000 0.530 21 P HA -0.144 nan 4.420 nan 0.000 0.216 21 P C 0.529 177.937 177.300 0.179 0.000 1.150 21 P CA 1.616 64.821 63.100 0.175 0.000 0.837 21 P CB 0.442 32.200 31.700 0.096 0.000 0.786 22 D N -1.262 119.230 120.400 0.155 0.000 2.349 22 D HA 0.070 4.710 4.640 -0.000 0.000 0.214 22 D C 0.871 177.229 176.300 0.096 0.000 1.063 22 D CA 0.107 54.171 54.000 0.106 0.000 0.847 22 D CB 0.154 41.001 40.800 0.079 0.000 0.933 22 D HN 0.235 nan 8.370 nan 0.000 0.513 23 R N 0.822 121.417 120.500 0.158 0.000 2.582 23 R HA 0.242 4.582 4.340 -0.000 0.000 0.271 23 R C 0.249 176.510 176.300 -0.064 0.000 1.078 23 R CA -0.026 56.132 56.100 0.097 0.000 1.127 23 R CB 0.365 30.775 30.300 0.183 0.000 1.038 23 R HN -0.125 nan 8.270 nan 0.000 0.500 24 T N 1.626 116.103 114.554 -0.129 0.000 2.902 24 T HA 0.071 4.421 4.350 -0.000 0.000 0.301 24 T C 1.148 175.526 174.700 -0.537 0.000 1.012 24 T CA 0.038 61.992 62.100 -0.243 0.000 1.151 24 T CB 1.299 70.070 68.868 -0.161 0.000 0.946 24 T HN 0.732 nan 8.240 nan 0.000 0.542 25 A N 3.146 125.539 122.820 -0.712 0.000 1.924 25 A HA 0.496 4.816 4.320 -0.000 0.000 0.211 25 A C 0.163 177.049 177.584 -1.163 0.000 1.198 25 A CA 0.457 51.861 52.037 -1.055 0.000 0.657 25 A CB 0.234 18.694 19.000 -0.900 0.000 0.852 25 A HN 0.661 nan 8.150 nan 0.000 0.454 26 F N -1.269 118.555 119.950 -0.209 0.000 2.608 26 F HA 0.590 5.117 4.527 -0.000 0.000 0.309 26 F C -0.368 175.355 175.800 -0.129 0.000 1.103 26 F CA -0.636 57.276 58.000 -0.147 0.000 0.954 26 F CB 1.787 40.719 39.000 -0.114 0.000 1.267 26 F HN -0.105 nan 8.300 nan 0.000 0.444 27 M N 4.066 123.690 119.600 0.040 0.000 2.018 27 M HA 0.441 4.920 4.480 -0.000 0.000 0.311 27 M C -1.311 174.980 176.300 -0.015 0.000 0.928 27 M CA -0.634 54.635 55.300 -0.052 0.000 0.911 27 M CB 1.593 34.039 32.600 -0.255 0.000 1.447 27 M HN 0.272 nan 8.290 nan 0.000 0.407 28 V N 2.513 122.433 119.914 0.009 0.000 2.275 28 V HA 0.246 4.366 4.120 -0.000 0.000 0.272 28 V C 0.165 176.255 176.094 -0.006 0.000 1.028 28 V CA -0.637 61.662 62.300 -0.002 0.000 0.810 28 V CB 0.408 32.218 31.823 -0.022 0.000 1.043 28 V HN 0.905 nan 8.190 nan 0.000 0.453 29 D N 4.273 124.673 120.400 0.000 0.000 2.705 29 D HA -0.201 4.439 4.640 -0.000 0.000 0.240 29 D C 1.374 177.685 176.300 0.019 0.000 1.137 29 D CA 1.421 55.428 54.000 0.012 0.000 0.677 29 D CB -0.922 39.881 40.800 0.003 0.000 1.049 29 D HN 1.350 nan 8.370 nan 0.000 0.427 30 G N -1.673 107.141 108.800 0.024 0.000 2.245 30 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.264 30 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.264 30 G C 0.515 175.430 174.900 0.025 0.000 0.985 30 G CA 0.312 45.438 45.100 0.043 0.000 0.625 30 G HN 0.615 nan 8.290 nan 0.000 0.536 31 V N 2.213 122.134 119.914 0.011 0.000 2.405 31 V HA 0.390 4.510 4.120 -0.000 0.000 0.264 31 V C 1.063 177.166 176.094 0.016 0.000 1.048 31 V CA -0.159 62.148 62.300 0.013 0.000 0.966 31 V CB 1.096 32.922 31.823 0.006 0.000 1.015 31 V HN 0.477 nan 8.190 nan 0.000 0.477 32 R N 4.149 124.659 120.500 0.017 0.000 2.357 32 R HA 0.586 4.926 4.340 -0.000 0.000 0.296 32 R C -1.303 175.017 176.300 0.034 0.000 1.052 32 R CA -0.711 55.398 56.100 0.014 0.000 0.988 32 R CB 0.989 31.293 30.300 0.006 0.000 1.025 32 R HN 0.520 nan 8.270 nan 0.000 0.469 33 L N 3.652 124.904 121.223 0.048 0.000 2.406 33 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 33 L C -0.183 176.690 176.870 0.006 0.000 0.980 33 L CA -0.152 54.736 54.840 0.081 0.000 0.831 33 L CB 1.965 44.145 42.059 0.201 0.000 1.253 33 L HN 0.857 nan 8.230 nan 0.000 0.406 34 T N -0.657 113.901 114.554 0.006 0.000 2.816 34 T HA 0.234 4.584 4.350 -0.000 0.000 0.282 34 T C 1.257 175.942 174.700 -0.024 0.000 0.993 34 T CA -0.141 61.928 62.100 -0.051 0.000 0.994 34 T CB 0.556 69.437 68.868 0.022 0.000 1.025 34 T HN 0.553 nan 8.240 nan 0.000 0.529 35 H N 0.205 119.334 119.070 0.100 0.000 2.387 35 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 35 H C 2.431 177.859 175.328 0.167 0.000 1.090 35 H CA 1.955 58.088 56.048 0.141 0.000 1.332 35 H CB -0.046 29.806 29.762 0.151 0.000 1.386 35 H HN 0.691 nan 8.280 nan 0.000 0.516 36 R N 0.898 121.537 120.500 0.231 0.000 2.066 36 R HA -0.106 4.233 4.340 -0.000 0.000 0.232 36 R C 1.586 177.959 176.300 0.121 0.000 1.131 36 R CA 1.687 57.881 56.100 0.156 0.000 0.955 36 R CB 0.090 30.457 30.300 0.111 0.000 0.851 36 R HN 0.120 nan 8.270 nan 0.000 0.432 37 D N -0.419 120.047 120.400 0.110 0.000 2.144 37 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 37 D C 1.578 177.924 176.300 0.077 0.000 0.978 37 D CA 1.105 55.151 54.000 0.076 0.000 0.833 37 D CB -0.379 40.461 40.800 0.068 0.000 0.961 37 D HN 0.300 nan 8.370 nan 0.000 0.470 38 Y N 1.270 121.586 120.300 0.026 0.000 2.128 38 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 38 Y C 2.179 178.043 175.900 -0.060 0.000 1.154 38 Y CA 1.128 59.230 58.100 0.004 0.000 1.149 38 Y CB -0.330 38.177 38.460 0.079 0.000 0.976 38 Y HN -0.066 nan 8.280 nan 0.000 0.505 39 L N 0.735 121.996 121.223 0.063 0.000 2.017 39 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 39 L C 2.488 179.286 176.870 -0.120 0.000 1.073 39 L CA 2.196 57.017 54.840 -0.031 0.000 0.745 39 L CB -1.469 40.660 42.059 0.117 0.000 0.894 39 L HN 0.271 nan 8.230 nan 0.000 0.432 40 A N -0.261 122.524 122.820 -0.059 0.000 1.892 40 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 40 A C 2.449 179.953 177.584 -0.133 0.000 1.188 40 A CA 2.192 54.190 52.037 -0.065 0.000 0.631 40 A CB -0.627 18.360 19.000 -0.022 0.000 0.822 40 A HN 0.541 nan 8.150 nan 0.000 0.447 41 R N -0.885 119.509 120.500 -0.177 0.000 2.066 41 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 41 R C 2.572 178.683 176.300 -0.314 0.000 1.131 41 R CA 1.193 57.165 56.100 -0.214 0.000 0.955 41 R CB -0.554 29.628 30.300 -0.197 0.000 0.851 41 R HN 0.517 nan 8.270 nan 0.000 0.432 42 A N 1.473 123.994 122.820 -0.498 0.000 1.940 42 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 42 A C 1.933 179.254 177.584 -0.438 0.000 1.176 42 A CA 1.595 53.315 52.037 -0.528 0.000 0.631 42 A CB -0.392 18.159 19.000 -0.748 0.000 0.814 42 A HN 0.362 nan 8.150 nan 0.000 0.446 43 E N -0.682 119.271 120.200 -0.412 0.000 2.072 43 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 43 E C 2.350 178.743 176.600 -0.344 0.000 0.985 43 E CA 1.068 57.157 56.400 -0.517 0.000 0.801 43 E CB -0.160 29.370 29.700 -0.283 0.000 0.750 43 E HN 0.556 nan 8.360 nan 0.000 0.452 44 R N 0.397 120.771 120.500 -0.210 0.000 2.096 44 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 44 R C 2.426 178.624 176.300 -0.171 0.000 1.127 44 R CA 0.931 56.949 56.100 -0.137 0.000 0.968 44 R CB -0.246 29.988 30.300 -0.110 0.000 0.861 44 R HN 0.190 nan 8.270 nan 0.000 0.440 45 L N -0.159 120.926 121.223 -0.231 0.000 2.109 45 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 45 L C 2.657 179.391 176.870 -0.226 0.000 1.086 45 L CA 0.981 55.666 54.840 -0.259 0.000 0.760 45 L CB -0.538 41.366 42.059 -0.260 0.000 0.910 45 L HN 0.218 nan 8.230 nan 0.000 0.437 46 A N -0.752 121.909 122.820 -0.265 0.000 1.898 46 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 46 A C 2.547 180.125 177.584 -0.010 0.000 1.181 46 A CA 1.945 53.853 52.037 -0.213 0.000 0.620 46 A CB -0.682 18.002 19.000 -0.527 0.000 0.819 46 A HN 0.324 nan 8.150 nan 0.000 0.442 47 S N -0.563 115.160 115.700 0.038 0.000 2.383 47 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 47 S C 1.992 176.619 174.600 0.045 0.000 1.030 47 S CA 1.755 60.060 58.200 0.176 0.000 1.002 47 S CB -0.608 62.693 63.200 0.169 0.000 0.829 47 S HN 0.707 nan 8.310 nan 0.000 0.467 48 G N 1.137 109.914 108.800 -0.038 0.000 2.422 48 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 48 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 48 G C 1.402 176.268 174.900 -0.058 0.000 1.140 48 G CA 0.622 45.683 45.100 -0.066 0.000 0.775 48 G HN 0.509 nan 8.290 nan 0.000 0.545 49 L N -0.117 121.062 121.223 -0.073 0.000 2.046 49 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 49 L C 2.887 179.732 176.870 -0.042 0.000 1.077 49 L CA 0.577 55.383 54.840 -0.056 0.000 0.747 49 L CB -0.331 41.690 42.059 -0.063 0.000 0.896 49 L HN 0.205 nan 8.230 nan 0.000 0.432 50 L N -0.715 120.501 121.223 -0.012 0.000 2.027 50 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 50 L C 2.835 179.679 176.870 -0.042 0.000 1.074 50 L CA 1.130 55.952 54.840 -0.030 0.000 0.745 50 L CB -0.622 41.459 42.059 0.036 0.000 0.898 50 L HN 0.272 nan 8.230 nan 0.000 0.433 51 R N 0.569 121.062 120.500 -0.010 0.000 2.103 51 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 51 R C 1.423 177.717 176.300 -0.010 0.000 1.142 51 R CA 2.124 58.221 56.100 -0.005 0.000 0.960 51 R CB -0.258 30.045 30.300 0.005 0.000 0.858 51 R HN 0.339 nan 8.270 nan 0.000 0.439 52 D N -1.027 119.369 120.400 -0.008 0.000 2.371 52 D HA 0.041 4.681 4.640 -0.000 0.000 0.221 52 D C 0.900 177.179 176.300 -0.035 0.000 0.986 52 D CA 1.239 55.240 54.000 0.002 0.000 0.899 52 D CB 0.179 41.009 40.800 0.049 0.000 0.902 52 D HN 0.583 nan 8.370 nan 0.000 0.530 53 G N -0.110 108.633 108.800 -0.095 0.000 2.140 53 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.211 53 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.211 53 G C 0.133 174.821 174.900 -0.353 0.000 1.013 53 G CA -0.015 44.967 45.100 -0.196 0.000 0.705 53 G HN 0.255 nan 8.290 nan 0.000 0.508 54 V N 2.739 122.484 119.914 -0.281 0.000 2.530 54 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 54 V C 0.683 176.554 176.094 -0.371 0.000 1.048 54 V CA -0.573 61.587 62.300 -0.234 0.000 0.997 54 V CB 0.985 32.754 31.823 -0.091 0.000 0.987 54 V HN 0.387 nan 8.190 nan 0.000 0.477 55 H N 1.635 120.718 119.070 0.022 0.000 2.651 55 H HA 0.340 4.896 4.556 -0.000 0.000 0.353 55 H C 0.186 175.519 175.328 0.010 0.000 1.178 55 H CA -0.737 55.325 56.048 0.023 0.000 1.224 55 H CB 1.507 31.286 29.762 0.029 0.000 1.702 55 H HN 0.524 nan 8.280 nan 0.000 0.550 56 T N 1.173 115.808 114.554 0.134 0.000 2.849 56 T HA 0.125 4.474 4.350 -0.000 0.000 0.289 56 T C 1.334 176.084 174.700 0.084 0.000 1.010 56 T CA 1.575 63.707 62.100 0.055 0.000 1.161 56 T CB -0.137 68.782 68.868 0.085 0.000 0.989 56 T HN 0.914 nan 8.240 nan 0.000 0.523 57 G N 3.454 112.286 108.800 0.053 0.000 2.234 57 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.235 57 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.235 57 G C -0.058 174.900 174.900 0.096 0.000 0.997 57 G CA -0.179 44.976 45.100 0.093 0.000 0.623 57 G HN 0.680 nan 8.290 nan 0.000 0.514 58 D N 0.816 121.263 120.400 0.078 0.000 2.362 58 D HA 0.541 5.181 4.640 -0.000 0.000 0.242 58 D C 0.907 177.205 176.300 -0.005 0.000 1.132 58 D CA 0.095 54.133 54.000 0.064 0.000 0.907 58 D CB 0.565 41.405 40.800 0.067 0.000 1.195 58 D HN 0.199 nan 8.370 nan 0.000 0.429 59 R N 0.076 120.561 120.500 -0.026 0.000 2.368 59 R HA 0.495 4.835 4.340 -0.000 0.000 0.302 59 R C -0.764 175.501 176.300 -0.058 0.000 1.002 59 R CA -0.632 55.411 56.100 -0.096 0.000 0.929 59 R CB 1.218 31.421 30.300 -0.162 0.000 1.073 59 R HN 0.087 nan 8.270 nan 0.000 0.464 60 V N 2.605 122.475 119.914 -0.074 0.000 2.357 60 V HA 0.650 4.770 4.120 -0.000 0.000 0.284 60 V C -0.098 175.967 176.094 -0.048 0.000 1.018 60 V CA -0.955 61.323 62.300 -0.037 0.000 0.841 60 V CB 1.460 33.266 31.823 -0.029 0.000 0.991 60 V HN 0.890 nan 8.190 nan 0.000 0.437 61 A N 5.641 128.450 122.820 -0.019 0.000 2.303 61 A HA 0.922 5.242 4.320 -0.000 0.000 0.317 61 A C -0.713 176.872 177.584 0.002 0.000 1.149 61 A CA -0.537 51.483 52.037 -0.028 0.000 0.822 61 A CB 1.020 20.001 19.000 -0.031 0.000 1.131 61 A HN 0.903 nan 8.150 nan 0.000 0.493 62 I N 1.566 122.123 120.570 -0.021 0.000 2.607 62 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 62 I C -1.926 174.163 176.117 -0.048 0.000 1.129 62 I CA -0.894 60.397 61.300 -0.015 0.000 1.042 62 I CB 1.894 39.887 38.000 -0.011 0.000 1.242 62 I HN 0.562 nan 8.210 nan 0.000 0.421 63 L N 7.541 128.721 121.223 -0.072 0.000 2.388 63 L HA 0.728 5.068 4.340 -0.000 0.000 0.267 63 L C -1.114 175.626 176.870 -0.216 0.000 0.995 63 L CA 0.230 54.970 54.840 -0.166 0.000 0.864 63 L CB 1.058 43.011 42.059 -0.176 0.000 1.216 63 L HN 0.583 nan 8.230 nan 0.000 0.430 64 S N 3.071 118.672 115.700 -0.164 0.000 2.543 64 S HA 0.492 4.962 4.470 -0.000 0.000 0.274 64 S C -1.132 173.486 174.600 0.031 0.000 1.149 64 S CA -0.676 57.477 58.200 -0.078 0.000 0.866 64 S CB 1.254 64.432 63.200 -0.037 0.000 1.111 64 S HN 0.676 nan 8.310 nan 0.000 0.457 65 Q N 1.655 121.408 119.800 -0.077 0.000 2.443 65 Q HA 0.299 4.639 4.340 -0.000 0.000 0.232 65 Q C -0.236 175.787 176.000 0.038 0.000 1.026 65 Q CA -0.600 55.151 55.803 -0.087 0.000 0.924 65 Q CB 0.261 28.871 28.738 -0.215 0.000 1.256 65 Q HN 0.591 nan 8.270 nan 0.000 0.519 66 N N 0.720 119.469 118.700 0.081 0.000 2.357 66 N HA 0.033 4.773 4.740 -0.000 0.000 0.257 66 N C -0.491 175.003 175.510 -0.027 0.000 1.250 66 N CA 0.210 53.276 53.050 0.027 0.000 0.862 66 N CB -0.107 38.402 38.487 0.036 0.000 1.066 66 N HN 0.614 nan 8.380 nan 0.000 0.468 67 C N -1.023 118.234 119.300 -0.072 0.000 3.295 67 C HA 0.460 4.920 4.460 -0.000 0.000 0.341 67 C C 1.721 176.621 174.990 -0.150 0.000 1.418 67 C CA -0.377 58.579 59.018 -0.103 0.000 1.240 67 C CB 0.863 28.531 27.740 -0.120 0.000 1.562 67 C HN 0.652 nan 8.230 nan 0.000 0.457 68 S N 0.242 115.854 115.700 -0.147 0.000 2.402 68 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 68 S C 1.110 175.584 174.600 -0.209 0.000 1.021 68 S CA 2.028 60.134 58.200 -0.157 0.000 0.974 68 S CB -0.574 62.568 63.200 -0.097 0.000 0.800 68 S HN 0.867 nan 8.310 nan 0.000 0.484 69 E N 1.286 121.301 120.200 -0.307 0.000 2.051 69 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 69 E C 2.071 178.400 176.600 -0.452 0.000 0.991 69 E CA 1.408 57.469 56.400 -0.564 0.000 0.799 69 E CB -0.405 28.681 29.700 -1.023 0.000 0.748 69 E HN 0.652 nan 8.360 nan 0.000 0.449 70 M N 0.006 119.411 119.600 -0.324 0.000 2.117 70 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 70 M C 1.879 178.097 176.300 -0.137 0.000 1.065 70 M CA 1.536 56.723 55.300 -0.189 0.000 1.114 70 M CB -0.037 32.487 32.600 -0.127 0.000 1.361 70 M HN 0.104 nan 8.290 nan 0.000 0.408 71 I N 0.266 120.723 120.570 -0.188 0.000 2.226 71 I HA -0.296 3.873 4.170 -0.000 0.000 0.245 71 I C 2.083 178.152 176.117 -0.079 0.000 1.100 71 I CA 1.602 62.757 61.300 -0.243 0.000 1.374 71 I CB -0.376 37.290 38.000 -0.558 0.000 1.057 71 I HN 0.360 nan 8.210 nan 0.000 0.413 72 E N 0.269 120.414 120.200 -0.091 0.000 2.106 72 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 72 E C 2.071 178.606 176.600 -0.109 0.000 0.984 72 E CA 0.973 57.280 56.400 -0.155 0.000 0.806 72 E CB -0.119 29.496 29.700 -0.141 0.000 0.750 72 E HN 0.282 nan 8.360 nan 0.000 0.458 73 L N 1.041 122.260 121.223 -0.007 0.000 2.046 73 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 73 L C 1.988 178.876 176.870 0.030 0.000 1.077 73 L CA 1.460 56.328 54.840 0.047 0.000 0.747 73 L CB -0.226 41.895 42.059 0.102 0.000 0.896 73 L HN 0.131 nan 8.230 nan 0.000 0.432 74 I N -0.549 120.052 120.570 0.052 0.000 2.151 74 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 74 I C 2.439 178.711 176.117 0.258 0.000 1.080 74 I CA 1.568 62.957 61.300 0.148 0.000 1.339 74 I CB -1.131 36.968 38.000 0.166 0.000 1.039 74 I HN 0.440 nan 8.210 nan 0.000 0.409 75 G N 0.152 109.054 108.800 0.170 0.000 2.402 75 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 75 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 75 G C 1.872 176.789 174.900 0.027 0.000 1.162 75 G CA 0.763 45.914 45.100 0.084 0.000 0.777 75 G HN 0.498 nan 8.290 nan 0.000 0.539 76 A N 0.240 123.003 122.820 -0.096 0.000 1.883 76 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 76 A C 2.617 180.179 177.584 -0.037 0.000 1.186 76 A CA 1.995 53.953 52.037 -0.132 0.000 0.624 76 A CB -0.791 18.117 19.000 -0.153 0.000 0.822 76 A HN 0.266 nan 8.150 nan 0.000 0.444 77 V N -0.196 119.739 119.914 0.035 0.000 2.343 77 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 77 V C 3.071 179.246 176.094 0.134 0.000 1.051 77 V CA 1.961 64.299 62.300 0.063 0.000 1.036 77 V CB -1.249 30.608 31.823 0.056 0.000 0.654 77 V HN 0.640 nan 8.190 nan 0.000 0.451 78 A N -0.339 122.659 122.820 0.297 0.000 1.908 78 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 78 A C 2.192 179.834 177.584 0.097 0.000 1.181 78 A CA 1.890 54.064 52.037 0.227 0.000 0.627 78 A CB -0.623 18.517 19.000 0.234 0.000 0.818 78 A HN 0.512 nan 8.150 nan 0.000 0.445 79 L N -0.660 120.658 121.223 0.158 0.000 2.265 79 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 79 L C 1.926 178.954 176.870 0.264 0.000 1.117 79 L CA 1.397 56.372 54.840 0.226 0.000 0.782 79 L CB -0.290 41.768 42.059 -0.002 0.000 0.914 79 L HN 0.732 nan 8.230 nan 0.000 0.441 80 I N -5.125 115.425 120.570 -0.033 0.000 4.081 80 I HA 0.451 4.621 4.170 -0.000 0.000 0.333 80 I C 1.128 176.917 176.117 -0.547 0.000 1.413 80 I CA 0.199 61.444 61.300 -0.091 0.000 1.110 80 I CB 0.422 38.462 38.000 0.067 0.000 1.082 80 I HN 0.041 nan 8.210 nan 0.000 0.402 81 G N 1.799 109.950 108.800 -1.081 0.000 2.160 81 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 81 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 81 G C 0.381 175.085 174.900 -0.327 0.000 1.008 81 G CA 0.210 44.637 45.100 -1.120 0.000 0.724 81 G HN 0.949 nan 8.290 nan 0.000 0.514 82 A N -0.873 121.842 122.820 -0.176 0.000 2.249 82 A HA 0.842 5.162 4.320 -0.000 0.000 0.281 82 A C 0.376 177.939 177.584 -0.035 0.000 1.127 82 A CA -0.273 51.724 52.037 -0.068 0.000 0.833 82 A CB 0.665 19.633 19.000 -0.054 0.000 1.140 82 A HN 0.810 nan 8.150 nan 0.000 0.502 83 I N 0.483 120.998 120.570 -0.092 0.000 2.389 83 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 83 I C -0.750 175.216 176.117 -0.253 0.000 0.999 83 I CA -0.554 60.636 61.300 -0.184 0.000 1.129 83 I CB 1.601 39.464 38.000 -0.229 0.000 1.288 83 I HN 0.536 nan 8.210 nan 0.000 0.444 84 L N 7.438 128.439 121.223 -0.371 0.000 2.380 84 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 84 L C -0.685 176.019 176.870 -0.276 0.000 1.138 84 L CA -0.034 54.616 54.840 -0.316 0.000 0.832 84 L CB 1.050 42.857 42.059 -0.420 0.000 1.124 84 L HN 0.530 nan 8.230 nan 0.000 0.454 85 L N 8.402 129.511 121.223 -0.190 0.000 2.387 85 L HA 0.590 4.930 4.340 -0.000 0.000 0.259 85 L C -2.435 174.379 176.870 -0.093 0.000 1.050 85 L CA -1.793 52.956 54.840 -0.153 0.000 0.922 85 L CB 0.754 42.720 42.059 -0.155 0.000 1.280 85 L HN 0.454 nan 8.230 nan 0.000 0.449 86 P HA 0.191 nan 4.420 nan 0.000 0.287 86 P C -0.693 176.589 177.300 -0.029 0.000 1.307 86 P CA -0.103 62.991 63.100 -0.011 0.000 0.777 86 P CB 1.348 33.078 31.700 0.049 0.000 0.883 87 V N 3.961 123.812 119.914 -0.106 0.000 2.546 87 V HA 0.165 4.285 4.120 -0.000 0.000 0.284 87 V C 1.076 176.853 176.094 -0.528 0.000 1.050 87 V CA -0.659 61.499 62.300 -0.235 0.000 0.981 87 V CB 0.633 32.335 31.823 -0.203 0.000 0.990 87 V HN 0.531 nan 8.190 nan 0.000 0.474 88 N N 3.718 121.918 118.700 -0.834 0.000 2.423 88 N HA -0.042 4.698 4.740 -0.000 0.000 0.275 88 N C 0.611 175.545 175.510 -0.960 0.000 1.283 88 N CA -0.064 51.979 53.050 -1.678 0.000 0.932 88 N CB 0.263 38.141 38.487 -1.016 0.000 1.185 88 N HN 0.690 nan 8.380 nan 0.000 0.483 89 Y N 2.380 122.202 120.300 -0.796 0.000 2.632 89 Y HA 0.191 4.741 4.550 -0.000 0.000 0.301 89 Y C 1.654 177.463 175.900 -0.152 0.000 1.172 89 Y CA 0.208 58.048 58.100 -0.433 0.000 1.328 89 Y CB -0.233 37.917 38.460 -0.517 0.000 1.016 89 Y HN 0.383 nan 8.280 nan 0.000 0.529 90 R N 0.613 121.018 120.500 -0.158 0.000 2.310 90 R HA 0.320 4.660 4.340 -0.000 0.000 0.202 90 R C -0.092 176.199 176.300 -0.016 0.000 0.933 90 R CA -0.001 56.108 56.100 0.016 0.000 1.054 90 R CB -0.087 30.212 30.300 -0.001 0.000 0.985 90 R HN 0.345 nan 8.270 nan 0.000 0.489 91 L N 1.420 122.594 121.223 -0.082 0.000 2.439 91 L HA 0.209 4.549 4.340 -0.000 0.000 0.261 91 L C 0.334 177.203 176.870 -0.002 0.000 1.153 91 L CA -0.883 53.925 54.840 -0.055 0.000 0.808 91 L CB 0.621 42.620 42.059 -0.099 0.000 1.126 91 L HN 0.215 nan 8.230 nan 0.000 0.460 92 N N 0.854 119.557 118.700 0.004 0.000 2.317 92 N HA 0.137 4.877 4.740 -0.000 0.000 0.245 92 N C 0.576 176.100 175.510 0.024 0.000 1.294 92 N CA 0.107 53.170 53.050 0.022 0.000 0.924 92 N CB 0.494 38.990 38.487 0.016 0.000 1.186 92 N HN 0.635 nan 8.380 nan 0.000 0.495 93 A N -0.570 122.271 122.820 0.035 0.000 1.972 93 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 93 A C 1.587 179.193 177.584 0.035 0.000 1.169 93 A CA 1.428 53.489 52.037 0.040 0.000 0.635 93 A CB -0.737 18.290 19.000 0.044 0.000 0.810 93 A HN 0.794 nan 8.150 nan 0.000 0.446 94 D N -0.559 119.859 120.400 0.030 0.000 2.103 94 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 94 D C 1.875 178.210 176.300 0.058 0.000 0.978 94 D CA 1.420 55.442 54.000 0.036 0.000 0.829 94 D CB -0.098 40.711 40.800 0.014 0.000 0.981 94 D HN 0.627 nan 8.370 nan 0.000 0.464 95 E N 0.571 120.791 120.200 0.032 0.000 2.077 95 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 95 E C 2.360 178.990 176.600 0.050 0.000 0.989 95 E CA 0.477 56.904 56.400 0.045 0.000 0.800 95 E CB 0.029 29.725 29.700 -0.006 0.000 0.746 95 E HN 0.271 nan 8.360 nan 0.000 0.452 96 I N 1.138 121.709 120.570 0.002 0.000 2.208 96 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 96 I C 2.519 178.627 176.117 -0.014 0.000 1.097 96 I CA 1.012 62.294 61.300 -0.032 0.000 1.363 96 I CB -0.313 37.672 38.000 -0.024 0.000 1.051 96 I HN 0.108 nan 8.210 nan 0.000 0.413 97 A N 0.684 123.522 122.820 0.030 0.000 1.877 97 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 97 A C 2.252 179.859 177.584 0.039 0.000 1.186 97 A CA 1.644 53.703 52.037 0.037 0.000 0.620 97 A CB -1.049 17.985 19.000 0.057 0.000 0.822 97 A HN 0.457 nan 8.150 nan 0.000 0.443 98 F N 0.693 120.610 119.950 -0.054 0.000 2.095 98 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 98 F C 2.254 177.990 175.800 -0.107 0.000 1.104 98 F CA 2.035 60.001 58.000 -0.058 0.000 1.232 98 F CB -0.417 38.551 39.000 -0.054 0.000 0.987 98 F HN 0.029 nan 8.300 nan 0.000 0.475 99 V N 0.812 120.599 119.914 -0.212 0.000 2.295 99 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 99 V C 2.522 178.397 176.094 -0.366 0.000 1.049 99 V CA 2.120 64.121 62.300 -0.498 0.000 1.024 99 V CB -0.740 30.809 31.823 -0.457 0.000 0.648 99 V HN 0.392 nan 8.190 nan 0.000 0.447 100 L N 0.187 121.286 121.223 -0.206 0.000 2.083 100 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 100 L C 2.566 179.367 176.870 -0.114 0.000 1.083 100 L CA 1.716 56.481 54.840 -0.126 0.000 0.752 100 L CB -1.005 41.016 42.059 -0.062 0.000 0.899 100 L HN 0.483 nan 8.230 nan 0.000 0.433 101 G N -0.752 107.959 108.800 -0.149 0.000 2.402 101 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 101 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 101 G C 1.202 176.018 174.900 -0.140 0.000 1.162 101 G CA 0.864 45.890 45.100 -0.124 0.000 0.777 101 G HN 0.321 nan 8.290 nan 0.000 0.539 102 D N 0.555 120.780 120.400 -0.291 0.000 2.117 102 D HA -0.031 4.609 4.640 -0.000 0.000 0.197 102 D C 2.612 179.018 176.300 0.176 0.000 0.987 102 D CA 1.535 55.446 54.000 -0.148 0.000 0.829 102 D CB -0.603 40.005 40.800 -0.319 0.000 0.961 102 D HN 0.211 nan 8.370 nan 0.000 0.460 103 G N -0.587 108.242 108.800 0.049 0.000 2.511 103 G HA2 0.127 4.087 3.960 -0.000 0.000 0.217 103 G HA3 0.127 4.087 3.960 -0.000 0.000 0.217 103 G C 0.771 175.714 174.900 0.073 0.000 1.133 103 G CA 0.615 45.709 45.100 -0.010 0.000 0.792 103 G HN 0.641 nan 8.290 nan 0.000 0.539 104 A N 0.322 123.182 122.820 0.065 0.000 2.362 104 A HA -0.085 4.235 4.320 -0.000 0.000 0.290 104 A C -1.492 176.119 177.584 0.046 0.000 1.441 104 A CA 0.560 52.636 52.037 0.067 0.000 0.743 104 A CB -1.621 17.450 19.000 0.117 0.000 1.125 104 A HN 0.420 nan 8.150 nan 0.000 0.378 105 P HA 0.269 nan 4.420 nan 0.000 0.272 105 P C 0.805 178.120 177.300 0.026 0.000 1.223 105 P CA 0.098 63.200 63.100 0.004 0.000 0.784 105 P CB 1.081 32.779 31.700 -0.004 0.000 0.923 106 S N -0.275 115.441 115.700 0.027 0.000 2.492 106 S HA 0.142 4.612 4.470 -0.000 0.000 0.218 106 S C 0.739 175.363 174.600 0.040 0.000 1.016 106 S CA 0.045 58.266 58.200 0.034 0.000 0.916 106 S CB 0.252 63.472 63.200 0.034 0.000 0.791 106 S HN 0.309 nan 8.310 nan 0.000 0.513 107 V N 1.956 121.900 119.914 0.051 0.000 2.709 107 V HA 0.517 4.637 4.120 -0.000 0.000 0.308 107 V C -0.988 175.171 176.094 0.108 0.000 1.062 107 V CA -0.670 61.690 62.300 0.100 0.000 0.901 107 V CB 2.155 34.053 31.823 0.125 0.000 1.003 107 V HN 0.008 nan 8.190 nan 0.000 0.425 108 V N 4.777 124.787 119.914 0.159 0.000 2.540 108 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 108 V C -0.497 175.747 176.094 0.249 0.000 1.035 108 V CA -0.664 61.735 62.300 0.165 0.000 0.873 108 V CB 2.036 33.953 31.823 0.158 0.000 0.992 108 V HN 0.580 nan 8.190 nan 0.000 0.428 109 V N 3.831 123.856 119.914 0.184 0.000 2.409 109 V HA 0.758 4.878 4.120 -0.000 0.000 0.291 109 V C 0.388 176.507 176.094 0.041 0.000 1.020 109 V CA -0.524 61.889 62.300 0.188 0.000 0.848 109 V CB 1.659 33.611 31.823 0.216 0.000 0.990 109 V HN 0.994 nan 8.190 nan 0.000 0.430 110 A N 3.855 126.614 122.820 -0.101 0.000 2.290 110 A HA 0.789 5.109 4.320 -0.000 0.000 0.310 110 A C 0.644 178.128 177.584 -0.166 0.000 1.202 110 A CA -0.001 51.897 52.037 -0.231 0.000 0.837 110 A CB 0.836 19.430 19.000 -0.676 0.000 1.139 110 A HN 1.034 nan 8.150 nan 0.000 0.509 111 G N 1.021 109.797 108.800 -0.040 0.000 2.594 111 G HA2 0.373 4.333 3.960 -0.000 0.000 0.243 111 G HA3 0.373 4.333 3.960 -0.000 0.000 0.243 111 G C 0.876 175.772 174.900 -0.007 0.000 1.229 111 G CA 0.428 45.537 45.100 0.016 0.000 0.843 111 G HN 0.718 nan 8.290 nan 0.000 0.578 112 T N 0.702 115.224 114.554 -0.054 0.000 2.685 112 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 112 T C 1.539 176.156 174.700 -0.139 0.000 1.034 112 T CA 1.742 63.786 62.100 -0.093 0.000 1.149 112 T CB -0.107 68.712 68.868 -0.081 0.000 0.860 112 T HN 0.519 nan 8.240 nan 0.000 0.449 113 D N -0.154 120.112 120.400 -0.224 0.000 2.363 113 D HA 0.034 4.674 4.640 -0.000 0.000 0.226 113 D C 0.354 176.258 176.300 -0.659 0.000 1.020 113 D CA 0.598 54.311 54.000 -0.479 0.000 0.892 113 D CB 0.090 40.474 40.800 -0.693 0.000 0.900 113 D HN 0.539 nan 8.370 nan 0.000 0.531 114 Y N -0.462 119.779 120.300 -0.098 0.000 2.588 114 Y HA 0.257 4.807 4.550 -0.000 0.000 0.247 114 Y C 1.821 177.669 175.900 -0.087 0.000 1.157 114 Y CA -0.524 57.531 58.100 -0.076 0.000 1.215 114 Y CB 0.333 38.752 38.460 -0.069 0.000 1.245 114 Y HN -0.206 nan 8.280 nan 0.000 0.534 115 R N 0.352 120.824 120.500 -0.047 0.000 2.105 115 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 115 R C 0.790 177.208 176.300 0.197 0.000 1.135 115 R CA 1.907 57.967 56.100 -0.067 0.000 0.967 115 R CB -0.146 30.126 30.300 -0.047 0.000 0.861 115 R HN 0.322 nan 8.270 nan 0.000 0.442 116 D N 0.579 121.052 120.400 0.121 0.000 2.123 116 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 116 D C 1.989 178.366 176.300 0.128 0.000 0.976 116 D CA 0.936 55.010 54.000 0.122 0.000 0.831 116 D CB -0.162 40.674 40.800 0.061 0.000 0.974 116 D HN 0.185 nan 8.370 nan 0.000 0.469 117 I N 0.511 121.156 120.570 0.126 0.000 2.179 117 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 117 I C 2.394 178.594 176.117 0.139 0.000 1.088 117 I CA 0.676 62.052 61.300 0.125 0.000 1.357 117 I CB -0.213 37.877 38.000 0.149 0.000 1.051 117 I HN -0.118 nan 8.210 nan 0.000 0.409 118 V N 1.032 121.057 119.914 0.185 0.000 2.343 118 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 118 V C 2.709 178.970 176.094 0.279 0.000 1.051 118 V CA 1.944 64.383 62.300 0.232 0.000 1.036 118 V CB -1.033 30.943 31.823 0.255 0.000 0.654 118 V HN 0.499 nan 8.190 nan 0.000 0.451 119 A N 0.578 123.604 122.820 0.342 0.000 1.972 119 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 119 A C 2.412 180.034 177.584 0.063 0.000 1.169 119 A CA 1.790 53.908 52.037 0.135 0.000 0.635 119 A CB -1.138 17.933 19.000 0.118 0.000 0.810 119 A HN 0.528 nan 8.150 nan 0.000 0.446 120 G N -0.575 108.275 108.800 0.084 0.000 2.440 120 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 120 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 120 G C 1.420 176.345 174.900 0.042 0.000 1.154 120 G CA 1.444 46.576 45.100 0.053 0.000 0.767 120 G HN 0.371 nan 8.290 nan 0.000 0.552 121 V N 0.179 120.125 119.914 0.054 0.000 2.878 121 V HA 0.055 4.174 4.120 -0.000 0.000 0.250 121 V C 2.622 178.733 176.094 0.027 0.000 1.075 121 V CA 0.568 62.892 62.300 0.039 0.000 1.096 121 V CB -0.130 31.719 31.823 0.042 0.000 0.724 121 V HN 0.223 nan 8.190 nan 0.000 0.467 122 L N 0.925 122.166 121.223 0.029 0.000 2.034 122 L HA -0.156 4.184 4.340 -0.000 0.000 0.217 122 L C 0.035 176.896 176.870 -0.015 0.000 1.077 122 L CA 2.619 57.461 54.840 0.002 0.000 0.769 122 L CB -1.716 40.321 42.059 -0.037 0.000 0.890 122 L HN 0.322 nan 8.230 nan 0.000 0.435 123 P HA -0.103 nan 4.420 nan 0.000 0.220 123 P C 1.670 178.966 177.300 -0.007 0.000 1.148 123 P CA 1.533 64.622 63.100 -0.018 0.000 0.803 123 P CB -0.180 31.510 31.700 -0.017 0.000 0.782 124 S N -1.688 114.012 115.700 0.001 0.000 2.561 124 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 124 S C 0.676 175.279 174.600 0.005 0.000 0.977 124 S CA 0.077 58.280 58.200 0.006 0.000 0.926 124 S CB -1.044 62.163 63.200 0.012 0.000 0.769 124 S HN 0.015 nan 8.310 nan 0.000 0.533 125 L N 1.178 122.403 121.223 0.003 0.000 2.312 125 L HA 0.535 4.874 4.340 -0.000 0.000 0.281 125 L C 1.689 178.562 176.870 0.005 0.000 1.070 125 L CA -0.404 54.439 54.840 0.005 0.000 0.805 125 L CB 1.117 43.180 42.059 0.007 0.000 1.174 125 L HN 0.273 nan 8.230 nan 0.000 0.434 126 G N 1.720 110.527 108.800 0.011 0.000 2.456 126 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.213 126 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.213 126 G C 1.039 175.948 174.900 0.014 0.000 1.215 126 G CA 0.676 45.783 45.100 0.013 0.000 0.805 126 G HN 0.783 nan 8.290 nan 0.000 0.537 127 G N -0.006 108.808 108.800 0.022 0.000 3.707 127 G HA2 0.378 4.338 3.960 -0.000 0.000 0.286 127 G HA3 0.378 4.338 3.960 -0.000 0.000 0.286 127 G C -0.056 174.857 174.900 0.023 0.000 1.112 127 G CA -0.207 44.909 45.100 0.026 0.000 0.861 127 G HN 0.247 nan 8.290 nan 0.000 0.534 128 V N 2.131 122.054 119.914 0.014 0.000 2.400 128 V HA 0.007 4.127 4.120 -0.000 0.000 0.263 128 V C 1.272 177.365 176.094 -0.002 0.000 1.026 128 V CA 0.087 62.393 62.300 0.011 0.000 1.077 128 V CB 0.459 32.285 31.823 0.006 0.000 1.054 128 V HN 0.342 nan 8.190 nan 0.000 0.477 129 K N 3.134 123.538 120.400 0.006 0.000 2.155 129 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 129 K C 0.582 177.165 176.600 -0.028 0.000 1.052 129 K CA 0.719 57.003 56.287 -0.005 0.000 0.948 129 K CB 0.220 32.724 32.500 0.006 0.000 0.728 129 K HN 0.429 nan 8.250 nan 0.000 0.448 130 K N -0.860 119.526 120.400 -0.024 0.000 2.542 130 K HA 0.459 4.779 4.320 -0.000 0.000 0.259 130 K C -2.000 174.546 176.600 -0.088 0.000 0.932 130 K CA -0.246 55.978 56.287 -0.104 0.000 0.820 130 K CB 2.447 34.899 32.500 -0.080 0.000 1.345 130 K HN 0.064 nan 8.250 nan 0.000 0.432 131 A N 2.579 125.271 122.820 -0.213 0.000 2.371 131 A HA 0.780 5.100 4.320 -0.000 0.000 0.311 131 A C -1.753 175.803 177.584 -0.047 0.000 1.068 131 A CA -0.479 51.559 52.037 0.002 0.000 0.744 131 A CB 0.563 19.582 19.000 0.033 0.000 1.239 131 A HN 0.568 nan 8.150 nan 0.000 0.435 132 Y N 0.241 120.747 120.300 0.343 0.000 2.536 132 Y HA 0.688 5.238 4.550 -0.000 0.000 0.347 132 Y C 0.420 176.425 175.900 0.175 0.000 1.000 132 Y CA -0.399 57.863 58.100 0.270 0.000 1.051 132 Y CB 2.549 41.114 38.460 0.175 0.000 1.259 132 Y HN 0.917 nan 8.280 nan 0.000 0.468 133 A N 2.423 125.411 122.820 0.280 0.000 2.365 133 A HA 0.716 5.036 4.320 -0.000 0.000 0.318 133 A C -0.979 176.674 177.584 0.115 0.000 1.091 133 A CA -0.779 51.252 52.037 -0.009 0.000 0.763 133 A CB 0.596 19.481 19.000 -0.191 0.000 1.248 133 A HN 0.755 nan 8.150 nan 0.000 0.442 134 I N 2.574 123.142 120.570 -0.002 0.000 2.533 134 I HA 0.410 4.580 4.170 -0.000 0.000 0.284 134 I C 1.272 177.377 176.117 -0.021 0.000 1.109 134 I CA 1.804 63.071 61.300 -0.054 0.000 1.412 134 I CB 0.202 38.082 38.000 -0.200 0.000 1.396 134 I HN 1.184 nan 8.210 nan 0.000 0.543 135 G N 5.660 114.472 108.800 0.019 0.000 2.475 135 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.223 135 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.223 135 G C -0.676 174.260 174.900 0.060 0.000 1.201 135 G CA -0.656 44.458 45.100 0.023 0.000 0.962 135 G HN 0.537 nan 8.290 nan 0.000 0.586 136 D N 1.706 122.132 120.400 0.044 0.000 2.382 136 D HA 0.493 5.133 4.640 -0.000 0.000 0.245 136 D C 1.085 177.434 176.300 0.081 0.000 1.120 136 D CA 1.060 55.094 54.000 0.057 0.000 0.890 136 D CB 0.767 41.590 40.800 0.039 0.000 1.201 136 D HN 0.892 nan 8.370 nan 0.000 0.433 137 G N 0.588 109.446 108.800 0.096 0.000 2.432 137 G HA2 0.379 4.339 3.960 -0.000 0.000 0.239 137 G HA3 0.379 4.339 3.960 -0.000 0.000 0.239 137 G C -0.242 174.727 174.900 0.114 0.000 1.291 137 G CA -0.162 45.011 45.100 0.122 0.000 0.863 137 G HN 0.325 nan 8.290 nan 0.000 0.560 138 S N 1.133 116.934 115.700 0.169 0.000 2.566 138 S HA 0.615 5.085 4.470 -0.000 0.000 0.273 138 S C 0.807 175.515 174.600 0.181 0.000 1.157 138 S CA 0.861 59.156 58.200 0.158 0.000 0.938 138 S CB 0.760 64.055 63.200 0.160 0.000 1.087 138 S HN 2.416 nan 8.310 nan 0.000 0.474 139 G N 6.061 114.905 108.800 0.073 0.000 2.665 139 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.326 139 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.326 139 G C -1.047 173.787 174.900 -0.109 0.000 1.231 139 G CA 0.619 45.712 45.100 -0.012 0.000 0.992 139 G HN 0.765 nan 8.290 nan 0.000 0.549 140 P HA 0.181 nan 4.420 nan 0.000 0.229 140 P C 0.334 177.364 177.300 -0.452 0.000 1.160 140 P CA 0.765 63.596 63.100 -0.448 0.000 0.777 140 P CB -0.022 31.281 31.700 -0.662 0.000 0.814 141 F N 0.957 120.885 119.950 -0.037 0.000 2.405 141 F HA 0.503 5.030 4.527 -0.000 0.000 0.355 141 F C 1.172 176.947 175.800 -0.042 0.000 1.121 141 F CA -1.299 56.677 58.000 -0.040 0.000 1.112 141 F CB 0.657 39.672 39.000 0.025 0.000 1.126 141 F HN -0.120 nan 8.300 nan 0.000 0.481 142 A N 5.665 128.510 122.820 0.042 0.000 2.386 142 A HA 0.440 4.760 4.320 -0.000 0.000 0.248 142 A C -2.290 175.423 177.584 0.215 0.000 1.082 142 A CA -1.464 50.599 52.037 0.042 0.000 0.789 142 A CB -0.327 18.602 19.000 -0.118 0.000 1.025 142 A HN 0.454 nan 8.150 nan 0.000 0.490 143 P HA 0.015 nan 4.420 nan 0.000 0.271 143 P C 0.485 177.982 177.300 0.328 0.000 1.216 143 P CA -0.061 63.178 63.100 0.231 0.000 0.776 143 P CB 0.376 32.164 31.700 0.148 0.000 0.881 144 F N 4.351 124.390 119.950 0.149 0.000 2.147 144 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 144 F C 2.216 177.989 175.800 -0.045 0.000 1.084 144 F CA 2.210 60.224 58.000 0.022 0.000 1.268 144 F CB -0.421 38.551 39.000 -0.047 0.000 1.009 144 F HN 0.327 nan 8.300 nan 0.000 0.486 145 K N -0.744 119.729 120.400 0.123 0.000 2.286 145 K HA -0.214 4.106 4.320 -0.000 0.000 0.203 145 K C 1.296 177.865 176.600 -0.052 0.000 1.045 145 K CA 1.951 58.253 56.287 0.024 0.000 0.935 145 K CB -0.585 31.953 32.500 0.063 0.000 0.737 145 K HN 0.191 nan 8.250 nan 0.000 0.460 146 D N 0.622 121.027 120.400 0.007 0.000 2.347 146 D HA -0.060 4.580 4.640 -0.000 0.000 0.215 146 D C 1.573 177.864 176.300 -0.015 0.000 0.976 146 D CA 0.346 54.378 54.000 0.053 0.000 0.884 146 D CB 0.040 40.944 40.800 0.173 0.000 0.915 146 D HN 0.149 nan 8.370 nan 0.000 0.526 147 L N 0.978 121.992 121.223 -0.348 0.000 2.093 147 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 147 L C 0.770 177.436 176.870 -0.340 0.000 1.085 147 L CA 0.661 55.148 54.840 -0.589 0.000 0.755 147 L CB -0.865 40.435 42.059 -1.264 0.000 0.904 147 L HN -0.128 nan 8.230 nan 0.000 0.435 148 A N -0.448 122.196 122.820 -0.295 0.000 2.540 148 A HA 0.371 4.691 4.320 -0.000 0.000 0.239 148 A C 0.395 177.918 177.584 -0.102 0.000 1.061 148 A CA 0.776 52.703 52.037 -0.182 0.000 0.758 148 A CB -0.166 18.751 19.000 -0.138 0.000 0.991 148 A HN 0.420 nan 8.150 nan 0.000 0.502 149 S N 0.143 115.799 115.700 -0.074 0.000 2.568 149 S HA 0.466 4.936 4.470 -0.000 0.000 0.293 149 S C -0.060 174.531 174.600 -0.015 0.000 1.089 149 S CA -0.693 57.488 58.200 -0.032 0.000 0.945 149 S CB 1.433 64.624 63.200 -0.014 0.000 1.077 149 S HN 0.622 nan 8.310 nan 0.000 0.485 150 D N 1.647 122.046 120.400 -0.003 0.000 2.350 150 D HA 0.109 4.749 4.640 -0.000 0.000 0.213 150 D C -0.023 176.289 176.300 0.019 0.000 1.031 150 D CA 0.457 54.460 54.000 0.005 0.000 0.861 150 D CB 0.210 41.012 40.800 0.003 0.000 0.926 150 D HN 0.551 nan 8.370 nan 0.000 0.520 151 T N 3.423 117.991 114.554 0.024 0.000 2.867 151 T HA 0.116 4.466 4.350 -0.000 0.000 0.297 151 T C -2.361 172.373 174.700 0.057 0.000 0.989 151 T CA -0.964 61.156 62.100 0.033 0.000 1.159 151 T CB 0.908 69.795 68.868 0.031 0.000 0.928 151 T HN -0.046 nan 8.240 nan 0.000 0.538 152 P HA 0.049 nan 4.420 nan 0.000 0.261 152 P C -0.283 177.077 177.300 0.100 0.000 1.183 152 P CA -0.388 62.754 63.100 0.071 0.000 0.761 152 P CB 0.130 31.852 31.700 0.037 0.000 0.785 153 F N 3.734 123.683 119.950 -0.001 0.000 2.543 153 F HA 0.227 4.754 4.527 -0.000 0.000 0.375 153 F C 0.452 176.261 175.800 0.016 0.000 1.075 153 F CA 0.351 58.353 58.000 0.004 0.000 1.225 153 F CB 0.304 39.307 39.000 0.004 0.000 1.099 153 F HN 0.115 nan 8.300 nan 0.000 0.561 154 S N 5.750 121.008 115.700 -0.738 0.000 2.640 154 S HA 0.756 5.226 4.470 -0.000 0.000 0.320 154 S C -0.507 173.559 174.600 -0.889 0.000 1.097 154 S CA -0.600 57.207 58.200 -0.656 0.000 1.092 154 S CB 0.307 63.341 63.200 -0.276 0.000 0.988 154 S HN 1.013 nan 8.310 nan 0.000 0.470 155 A N 6.162 128.485 122.820 -0.828 0.000 2.440 155 A HA 0.642 4.962 4.320 -0.000 0.000 0.251 155 A C -2.177 175.356 177.584 -0.086 0.000 1.089 155 A CA -0.940 50.846 52.037 -0.419 0.000 0.779 155 A CB -0.480 18.496 19.000 -0.041 0.000 1.022 155 A HN 0.677 nan 8.150 nan 0.000 0.492 156 P HA 0.332 nan 4.420 nan 0.000 0.274 156 P C -0.429 177.019 177.300 0.247 0.000 1.256 156 P CA -0.463 62.725 63.100 0.147 0.000 0.795 156 P CB 0.434 32.239 31.700 0.174 0.000 1.038 157 E N 0.927 121.231 120.200 0.173 0.000 2.290 157 E HA 0.450 4.800 4.350 -0.000 0.000 0.277 157 E C -1.167 175.599 176.600 0.277 0.000 1.035 157 E CA -0.144 56.333 56.400 0.128 0.000 0.873 157 E CB -0.419 29.316 29.700 0.059 0.000 1.029 157 E HN 0.364 nan 8.360 nan 0.000 0.419 158 F N 1.163 121.128 119.950 0.025 0.000 2.741 158 F HA 0.764 5.291 4.527 -0.000 0.000 0.311 158 F C -0.211 175.600 175.800 0.018 0.000 1.149 158 F CA -0.978 57.041 58.000 0.031 0.000 0.930 158 F CB 0.814 39.843 39.000 0.048 0.000 1.312 158 F HN 0.451 nan 8.300 nan 0.000 0.450 159 G N -0.250 108.610 108.800 0.101 0.000 2.509 159 G HA2 0.558 4.518 3.960 -0.000 0.000 0.328 159 G HA3 0.558 4.518 3.960 -0.000 0.000 0.328 159 G C 0.284 175.226 174.900 0.070 0.000 1.194 159 G CA -0.685 44.411 45.100 -0.007 0.000 0.967 159 G HN 1.240 nan 8.290 nan 0.000 0.488 160 A N -0.070 122.748 122.820 -0.003 0.000 2.070 160 A HA 0.236 4.556 4.320 -0.000 0.000 0.220 160 A C 2.421 180.028 177.584 0.038 0.000 1.159 160 A CA 2.189 54.236 52.037 0.016 0.000 0.656 160 A CB -0.377 18.611 19.000 -0.021 0.000 0.800 160 A HN 1.241 nan 8.150 nan 0.000 0.453 161 A N -0.449 122.394 122.820 0.038 0.000 2.169 161 A HA 0.136 4.455 4.320 -0.000 0.000 0.212 161 A C 0.329 177.956 177.584 0.071 0.000 1.153 161 A CA 0.116 52.173 52.037 0.034 0.000 0.756 161 A CB -0.176 18.829 19.000 0.009 0.000 0.813 161 A HN 0.402 nan 8.150 nan 0.000 0.471 162 D N 0.625 121.095 120.400 0.117 0.000 2.382 162 D HA 0.351 4.991 4.640 -0.000 0.000 0.240 162 D C 0.835 177.228 176.300 0.155 0.000 1.146 162 D CA 0.664 54.750 54.000 0.144 0.000 0.897 162 D CB 0.759 41.678 40.800 0.198 0.000 1.197 162 D HN 0.227 nan 8.370 nan 0.000 0.432 163 G N 0.216 109.106 108.800 0.149 0.000 2.414 163 G HA2 0.110 4.070 3.960 -0.000 0.000 0.236 163 G HA3 0.110 4.070 3.960 -0.000 0.000 0.236 163 G C -0.069 174.945 174.900 0.189 0.000 1.293 163 G CA -0.108 45.083 45.100 0.151 0.000 0.869 163 G HN 0.480 nan 8.290 nan 0.000 0.556 164 F N 1.489 121.437 119.950 -0.003 0.000 2.671 164 F HA 0.483 5.010 4.527 -0.000 0.000 0.303 164 F C 0.033 175.806 175.800 -0.044 0.000 0.935 164 F CA -0.031 57.956 58.000 -0.021 0.000 1.136 164 F CB 0.613 39.619 39.000 0.010 0.000 0.929 164 F HN 0.530 nan 8.300 nan 0.000 0.659 165 V N 2.272 122.000 119.914 -0.310 0.000 2.932 165 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 165 V C -1.357 174.604 176.094 -0.221 0.000 1.147 165 V CA -0.736 61.312 62.300 -0.421 0.000 0.951 165 V CB 2.378 33.884 31.823 -0.528 0.000 1.031 165 V HN 0.078 nan 8.190 nan 0.000 0.426 166 I N 6.898 127.316 120.570 -0.254 0.000 2.362 166 I HA 0.526 4.696 4.170 -0.000 0.000 0.289 166 I C -0.532 175.506 176.117 -0.131 0.000 0.994 166 I CA -0.358 60.813 61.300 -0.215 0.000 1.158 166 I CB 1.681 39.450 38.000 -0.386 0.000 1.315 166 I HN 0.395 nan 8.210 nan 0.000 0.451 167 I N 5.802 126.316 120.570 -0.093 0.000 2.382 167 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 167 I C -0.566 175.526 176.117 -0.042 0.000 1.002 167 I CA -0.615 60.667 61.300 -0.030 0.000 1.135 167 I CB 0.968 38.946 38.000 -0.037 0.000 1.288 167 I HN 0.529 nan 8.210 nan 0.000 0.448 168 H N 3.792 122.877 119.070 0.026 0.000 2.580 168 H HA 0.442 4.998 4.556 -0.000 0.000 0.322 168 H C -0.048 175.306 175.328 0.042 0.000 1.082 168 H CA 0.074 56.157 56.048 0.060 0.000 1.383 168 H CB 1.110 30.902 29.762 0.049 0.000 1.450 168 H HN 0.556 nan 8.280 nan 0.000 0.505 169 T N 0.131 114.775 114.554 0.149 0.000 2.909 169 T HA 0.695 5.045 4.350 -0.000 0.000 0.299 169 T C -0.058 174.698 174.700 0.093 0.000 1.073 169 T CA -1.179 60.979 62.100 0.098 0.000 0.999 169 T CB 1.603 70.504 68.868 0.055 0.000 1.098 169 T HN 0.690 nan 8.240 nan 0.000 0.477 170 A N 1.789 124.646 122.820 0.061 0.000 2.511 170 A HA 0.645 4.965 4.320 -0.000 0.000 0.242 170 A C 1.011 178.605 177.584 0.016 0.000 1.069 170 A CA -0.106 51.951 52.037 0.033 0.000 0.763 170 A CB -0.662 18.344 19.000 0.011 0.000 1.001 170 A HN 1.468 nan 8.150 nan 0.000 0.498 175 R N 2.079 122.503 120.500 -0.127 0.000 2.316 175 R HA 0.431 4.771 4.340 -0.000 0.000 0.314 175 R C -2.385 173.855 176.300 -0.100 0.000 1.069 175 R CA -1.293 54.672 56.100 -0.224 0.000 0.959 175 R CB 0.464 30.591 30.300 -0.288 0.000 0.987 175 R HN 0.042 nan 8.270 nan 0.000 0.446 176 P HA -0.036 nan 4.420 nan 0.000 0.264 176 P C -1.167 176.378 177.300 0.408 0.000 1.183 176 P CA 0.332 63.561 63.100 0.214 0.000 0.763 176 P CB 0.541 32.412 31.700 0.284 0.000 0.807 177 R N 2.123 122.804 120.500 0.301 0.000 2.513 177 R HA 0.605 4.945 4.340 -0.000 0.000 0.301 177 R C -0.455 175.900 176.300 0.092 0.000 0.968 177 R CA -0.685 55.529 56.100 0.190 0.000 0.872 177 R CB 1.308 31.563 30.300 -0.074 0.000 1.177 177 R HN 0.644 nan 8.270 nan 0.000 0.444 178 G N 2.324 111.081 108.800 -0.072 0.000 2.356 178 G HA2 0.496 4.456 3.960 -0.000 0.000 0.312 178 G HA3 0.496 4.456 3.960 -0.000 0.000 0.312 178 G C -0.528 174.470 174.900 0.164 0.000 1.096 178 G CA -0.460 44.382 45.100 -0.431 0.000 0.950 178 G HN 0.677 nan 8.290 nan 0.000 0.428 179 A N 3.011 125.949 122.820 0.195 0.000 2.347 179 A HA 0.522 4.842 4.320 -0.000 0.000 0.287 179 A C -0.105 177.629 177.584 0.249 0.000 1.199 179 A CA -0.426 51.826 52.037 0.358 0.000 0.851 179 A CB 0.658 19.741 19.000 0.138 0.000 1.118 179 A HN 0.826 nan 8.150 nan 0.000 0.525 180 L N 4.320 125.700 121.223 0.262 0.000 2.276 180 L HA 0.633 4.973 4.340 -0.000 0.000 0.286 180 L C -0.602 176.367 176.870 0.166 0.000 1.061 180 L CA 0.146 55.075 54.840 0.148 0.000 0.807 180 L CB 0.406 42.581 42.059 0.193 0.000 1.177 180 L HN 0.580 nan 8.230 nan 0.000 0.429 181 I N 4.087 124.738 120.570 0.134 0.000 2.465 181 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 181 I C 0.138 176.359 176.117 0.174 0.000 1.014 181 I CA -0.486 60.910 61.300 0.159 0.000 1.093 181 I CB 2.153 40.236 38.000 0.138 0.000 1.267 181 I HN 0.738 nan 8.210 nan 0.000 0.431 182 S N 4.071 119.859 115.700 0.147 0.000 2.669 182 S HA 0.286 4.756 4.470 -0.000 0.000 0.270 182 S C 0.672 175.358 174.600 0.144 0.000 1.225 182 S CA -0.509 57.784 58.200 0.154 0.000 0.991 182 S CB 1.451 64.701 63.200 0.084 0.000 0.987 182 S HN 0.699 nan 8.310 nan 0.000 0.552 183 Q N 0.726 120.565 119.800 0.064 0.000 2.084 183 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 183 Q C 2.300 178.248 176.000 -0.088 0.000 0.978 183 Q CA 1.545 57.258 55.803 -0.151 0.000 0.844 183 Q CB -0.901 27.685 28.738 -0.253 0.000 0.898 183 Q HN 0.974 nan 8.270 nan 0.000 0.426 184 G N 0.915 109.688 108.800 -0.046 0.000 2.418 184 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 184 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 184 G C 1.018 175.867 174.900 -0.085 0.000 1.158 184 G CA 1.047 46.108 45.100 -0.066 0.000 0.771 184 G HN 0.361 nan 8.290 nan 0.000 0.545 185 N N 0.003 118.676 118.700 -0.044 0.000 2.037 185 N HA -0.119 4.621 4.740 -0.000 0.000 0.196 185 N C 2.219 177.699 175.510 -0.052 0.000 1.034 185 N CA 1.254 54.280 53.050 -0.040 0.000 0.861 185 N CB -0.206 38.294 38.487 0.023 0.000 1.039 185 N HN 0.273 nan 8.380 nan 0.000 0.427 186 L N 0.592 121.802 121.223 -0.022 0.000 2.005 186 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 186 L C 2.203 179.035 176.870 -0.063 0.000 1.072 186 L CA 0.856 55.681 54.840 -0.024 0.000 0.744 186 L CB -0.548 41.529 42.059 0.030 0.000 0.895 186 L HN 0.202 nan 8.230 nan 0.000 0.433 187 L N -0.377 120.800 121.223 -0.077 0.000 2.043 187 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 187 L C 2.534 179.336 176.870 -0.114 0.000 1.075 187 L CA 1.484 56.280 54.840 -0.074 0.000 0.752 187 L CB -0.417 41.616 42.059 -0.042 0.000 0.891 187 L HN 0.238 nan 8.230 nan 0.000 0.432 188 I N -0.586 119.871 120.570 -0.188 0.000 2.286 188 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 188 I C 2.621 178.607 176.117 -0.218 0.000 1.104 188 I CA 1.154 62.249 61.300 -0.340 0.000 1.397 188 I CB -0.019 37.627 38.000 -0.591 0.000 1.072 188 I HN 0.180 nan 8.210 nan 0.000 0.417 189 A N -0.242 122.496 122.820 -0.138 0.000 1.898 189 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 189 A C 2.170 179.700 177.584 -0.092 0.000 1.181 189 A CA 1.637 53.628 52.037 -0.078 0.000 0.620 189 A CB -0.545 18.404 19.000 -0.085 0.000 0.819 189 A HN 0.577 nan 8.150 nan 0.000 0.442 190 Q N -0.004 119.732 119.800 -0.106 0.000 2.389 190 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 190 Q C 2.236 178.172 176.000 -0.107 0.000 0.944 190 Q CA 1.077 56.798 55.803 -0.136 0.000 0.908 190 Q CB -0.092 28.581 28.738 -0.107 0.000 1.002 190 Q HN 0.849 nan 8.270 nan 0.000 0.493 191 S N -0.193 115.480 115.700 -0.046 0.000 2.399 191 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 191 S C 1.969 176.588 174.600 0.032 0.000 1.022 191 S CA 1.393 59.599 58.200 0.009 0.000 0.983 191 S CB -0.261 62.973 63.200 0.057 0.000 0.803 191 S HN 0.168 nan 8.310 nan 0.000 0.480 192 S N 1.772 117.505 115.700 0.055 0.000 2.399 192 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 192 S C 1.669 176.174 174.600 -0.159 0.000 1.022 192 S CA 1.138 59.351 58.200 0.021 0.000 0.983 192 S CB -0.541 62.704 63.200 0.074 0.000 0.803 192 S HN 0.443 nan 8.310 nan 0.000 0.480 193 L N 1.822 122.859 121.223 -0.310 0.000 2.044 193 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 193 L C 2.186 178.860 176.870 -0.328 0.000 1.075 193 L CA 1.359 55.867 54.840 -0.553 0.000 0.747 193 L CB -0.812 40.833 42.059 -0.690 0.000 0.903 193 L HN 0.101 nan 8.230 nan 0.000 0.435 194 V N 0.189 120.005 119.914 -0.163 0.000 2.282 194 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 194 V C 2.380 178.466 176.094 -0.013 0.000 1.057 194 V CA 2.208 64.478 62.300 -0.050 0.000 1.032 194 V CB -0.853 30.954 31.823 -0.027 0.000 0.645 194 V HN 0.577 nan 8.190 nan 0.000 0.447 195 D N 0.073 120.461 120.400 -0.021 0.000 2.097 195 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 195 D C 2.098 178.419 176.300 0.035 0.000 0.989 195 D CA 1.616 55.622 54.000 0.009 0.000 0.827 195 D CB -0.239 40.564 40.800 0.004 0.000 0.966 195 D HN 0.368 nan 8.370 nan 0.000 0.456 196 A N -0.520 122.291 122.820 -0.015 0.000 1.933 196 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 196 A C 1.517 179.163 177.584 0.104 0.000 1.175 196 A CA 0.994 53.042 52.037 0.019 0.000 0.628 196 A CB -0.834 18.119 19.000 -0.079 0.000 0.814 196 A HN 0.445 nan 8.150 nan 0.000 0.444 197 W N -0.274 120.921 121.300 -0.176 0.000 3.239 197 W HA 0.311 4.971 4.660 -0.000 0.000 0.348 197 W C 0.201 176.690 176.519 -0.050 0.000 1.183 197 W CA -0.429 56.817 57.345 -0.165 0.000 1.819 197 W CB -0.142 29.186 29.460 -0.219 0.000 1.091 197 W HN 0.313 nan 8.180 nan 0.000 0.629 198 R N 0.173 120.781 120.500 0.180 0.000 3.416 198 R HA -0.214 4.125 4.340 -0.000 0.000 0.263 198 R C -0.178 176.171 176.300 0.081 0.000 1.053 198 R CA 0.525 56.689 56.100 0.108 0.000 0.705 198 R CB -2.762 27.598 30.300 0.100 0.000 1.124 198 R HN 0.227 nan 8.270 nan 0.000 0.444 199 L N 0.962 122.237 121.223 0.086 0.000 2.455 199 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 199 L C 1.568 178.439 176.870 0.003 0.000 1.174 199 L CA 0.561 55.432 54.840 0.051 0.000 0.869 199 L CB 0.700 42.795 42.059 0.061 0.000 1.130 199 L HN 0.341 nan 8.230 nan 0.000 0.474 200 T N -2.026 112.508 114.554 -0.033 0.000 2.773 200 T HA 0.211 4.561 4.350 -0.000 0.000 0.278 200 T C 0.824 175.420 174.700 -0.173 0.000 1.011 200 T CA -0.717 61.332 62.100 -0.085 0.000 1.014 200 T CB 1.433 70.262 68.868 -0.064 0.000 1.293 200 T HN 0.650 nan 8.240 nan 0.000 0.554 201 E N 0.246 120.249 120.200 -0.328 0.000 2.401 201 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 201 E C 1.716 178.161 176.600 -0.259 0.000 1.023 201 E CA 1.267 57.371 56.400 -0.492 0.000 0.859 201 E CB -0.623 28.437 29.700 -1.067 0.000 0.780 201 E HN 0.720 nan 8.360 nan 0.000 0.523 202 A N 1.110 123.834 122.820 -0.161 0.000 2.123 202 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 202 A C 0.866 178.407 177.584 -0.072 0.000 1.152 202 A CA 0.170 52.151 52.037 -0.094 0.000 0.728 202 A CB -0.018 18.946 19.000 -0.060 0.000 0.814 202 A HN 0.117 nan 8.150 nan 0.000 0.464 203 D N -0.361 119.994 120.400 -0.075 0.000 2.344 203 D HA 0.414 5.054 4.640 -0.000 0.000 0.244 203 D C -0.868 175.399 176.300 -0.055 0.000 1.134 203 D CA 0.494 54.463 54.000 -0.050 0.000 0.930 203 D CB 1.703 42.485 40.800 -0.029 0.000 1.175 203 D HN -0.026 nan 8.370 nan 0.000 0.437 204 V N 2.151 122.042 119.914 -0.039 0.000 2.612 204 V HA 0.145 4.265 4.120 -0.000 0.000 0.301 204 V C -0.165 175.916 176.094 -0.022 0.000 1.059 204 V CA -0.966 61.311 62.300 -0.038 0.000 0.886 204 V CB 1.929 33.741 31.823 -0.018 0.000 1.007 204 V HN 0.448 nan 8.190 nan 0.000 0.426 205 N N 3.540 122.228 118.700 -0.020 0.000 2.456 205 N HA 0.491 5.231 4.740 -0.000 0.000 0.288 205 N C -0.961 174.555 175.510 0.010 0.000 1.059 205 N CA -0.424 52.629 53.050 0.005 0.000 0.946 205 N CB 1.627 40.129 38.487 0.024 0.000 1.150 205 N HN 0.602 nan 8.380 nan 0.000 0.479 206 L N 3.335 124.569 121.223 0.018 0.000 2.272 206 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 206 L C 0.324 177.213 176.870 0.031 0.000 1.045 206 L CA -0.361 54.500 54.840 0.036 0.000 0.842 206 L CB 0.286 42.378 42.059 0.055 0.000 1.224 206 L HN 0.713 nan 8.230 nan 0.000 0.430 207 G N 5.760 114.584 108.800 0.040 0.000 2.639 207 G HA2 0.325 4.285 3.960 -0.000 0.000 0.312 207 G HA3 0.325 4.285 3.960 -0.000 0.000 0.312 207 G C 0.685 175.608 174.900 0.038 0.000 0.911 207 G CA -0.324 44.797 45.100 0.035 0.000 1.410 207 G HN 0.849 nan 8.290 nan 0.000 0.469 208 M N 1.678 121.288 119.600 0.015 0.000 2.492 208 M HA 0.400 4.880 4.480 -0.000 0.000 0.255 208 M C 0.312 176.598 176.300 -0.024 0.000 1.139 208 M CA 0.259 55.578 55.300 0.031 0.000 1.096 208 M CB 0.095 32.692 32.600 -0.004 0.000 1.360 208 M HN 0.103 nan 8.290 nan 0.000 0.480 209 L N 3.140 124.325 121.223 -0.062 0.000 2.418 209 L HA 0.430 4.770 4.340 -0.000 0.000 0.265 209 L C -2.040 174.755 176.870 -0.125 0.000 1.143 209 L CA -2.178 52.599 54.840 -0.104 0.000 0.809 209 L CB 0.126 42.120 42.059 -0.108 0.000 1.124 209 L HN -0.057 nan 8.230 nan 0.000 0.456 210 P HA 0.028 nan 4.420 nan 0.000 0.268 210 P C 0.529 177.606 177.300 -0.372 0.000 1.204 210 P CA -0.063 62.808 63.100 -0.381 0.000 0.768 210 P CB 0.756 31.826 31.700 -1.051 0.000 0.842 211 L N 2.156 123.281 121.223 -0.164 0.000 2.456 211 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 211 L C 2.099 178.946 176.870 -0.039 0.000 1.148 211 L CA 0.993 55.792 54.840 -0.069 0.000 0.825 211 L CB -0.910 41.147 42.059 -0.004 0.000 0.937 211 L HN 0.377 nan 8.230 nan 0.000 0.450 212 F N -2.458 117.499 119.950 0.013 0.000 2.558 212 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 212 F C 1.407 177.200 175.800 -0.011 0.000 1.119 212 F CA 0.026 58.008 58.000 -0.030 0.000 1.451 212 F CB -0.955 37.995 39.000 -0.083 0.000 1.091 212 F HN -0.007 nan 8.300 nan 0.000 0.563 213 H N 1.131 119.994 119.070 -0.345 0.000 2.525 213 H HA 0.186 4.742 4.556 -0.000 0.000 0.339 213 H C 1.247 176.530 175.328 -0.074 0.000 1.109 213 H CA 0.154 56.095 56.048 -0.178 0.000 1.352 213 H CB 2.186 31.746 29.762 -0.336 0.000 1.461 213 H HN 0.085 nan 8.280 nan 0.000 0.533 214 V N 4.085 123.833 119.914 -0.277 0.000 2.392 214 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 214 V C 1.786 177.918 176.094 0.064 0.000 1.059 214 V CA 2.695 64.937 62.300 -0.095 0.000 1.051 214 V CB -0.396 31.326 31.823 -0.167 0.000 0.658 214 V HN 0.898 nan 8.190 nan 0.000 0.455 215 T N -0.122 114.617 114.554 0.308 0.000 2.737 215 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 215 T C 1.753 176.517 174.700 0.106 0.000 1.038 215 T CA 1.373 63.604 62.100 0.218 0.000 1.144 215 T CB -0.820 68.234 68.868 0.309 0.000 0.866 215 T HN 0.642 nan 8.240 nan 0.000 0.434 216 G N 1.557 110.428 108.800 0.119 0.000 2.421 216 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 216 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 216 G C 1.533 176.451 174.900 0.030 0.000 1.171 216 G CA 0.845 45.957 45.100 0.021 0.000 0.775 216 G HN 0.408 nan 8.290 nan 0.000 0.543 217 L N 1.546 122.792 121.223 0.038 0.000 2.056 217 L HA 0.215 4.554 4.340 -0.000 0.000 0.207 217 L C 2.779 179.690 176.870 0.068 0.000 1.078 217 L CA 2.272 57.146 54.840 0.057 0.000 0.749 217 L CB -1.013 41.079 42.059 0.055 0.000 0.901 217 L HN 0.164 nan 8.230 nan 0.000 0.433 218 G N -0.146 108.678 108.800 0.040 0.000 2.446 218 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 218 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 218 G C 1.549 176.444 174.900 -0.010 0.000 1.168 218 G CA 0.848 45.951 45.100 0.006 0.000 0.771 218 G HN 0.333 nan 8.290 nan 0.000 0.551 219 L N 0.462 121.681 121.223 -0.007 0.000 2.046 219 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 219 L C 2.832 179.727 176.870 0.041 0.000 1.077 219 L CA 2.113 56.955 54.840 0.002 0.000 0.747 219 L CB -0.811 41.257 42.059 0.014 0.000 0.896 219 L HN 0.454 nan 8.230 nan 0.000 0.432 220 M N -0.779 118.868 119.600 0.077 0.000 2.086 220 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 220 M C 2.208 178.592 176.300 0.139 0.000 1.067 220 M CA 1.845 57.231 55.300 0.144 0.000 1.116 220 M CB -0.114 32.608 32.600 0.202 0.000 1.348 220 M HN 0.152 nan 8.290 nan 0.000 0.407 221 L N -0.135 121.160 121.223 0.120 0.000 2.093 221 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 221 L C 2.408 179.307 176.870 0.049 0.000 1.085 221 L CA 1.499 56.406 54.840 0.111 0.000 0.755 221 L CB -1.043 41.082 42.059 0.110 0.000 0.904 221 L HN 0.383 nan 8.230 nan 0.000 0.435 222 T N 0.307 114.867 114.554 0.011 0.000 2.652 222 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 222 T C 1.945 176.639 174.700 -0.009 0.000 1.039 222 T CA 1.115 63.200 62.100 -0.026 0.000 1.153 222 T CB -0.149 68.675 68.868 -0.074 0.000 0.863 222 T HN 0.085 nan 8.240 nan 0.000 0.428 223 L N 0.997 122.220 121.223 0.001 0.000 2.083 223 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 223 L C 2.627 179.473 176.870 -0.039 0.000 1.083 223 L CA 1.629 56.457 54.840 -0.020 0.000 0.752 223 L CB -1.170 40.868 42.059 -0.035 0.000 0.899 223 L HN 0.417 nan 8.230 nan 0.000 0.433 224 Q N -0.095 119.695 119.800 -0.016 0.000 2.119 224 Q HA -0.239 4.101 4.340 -0.000 0.000 0.201 224 Q C 2.196 178.219 176.000 0.038 0.000 0.972 224 Q CA 1.713 57.526 55.803 0.017 0.000 0.847 224 Q CB 0.093 28.887 28.738 0.092 0.000 0.903 224 Q HN 0.657 nan 8.270 nan 0.000 0.433 225 Q N -1.166 118.653 119.800 0.032 0.000 2.297 225 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 225 Q C 1.490 177.511 176.000 0.035 0.000 0.962 225 Q CA 1.139 56.966 55.803 0.039 0.000 0.879 225 Q CB -0.110 28.648 28.738 0.033 0.000 0.947 225 Q HN 0.308 nan 8.270 nan 0.000 0.462 226 A N 0.741 123.559 122.820 -0.003 0.000 2.208 226 A HA 0.361 4.681 4.320 -0.000 0.000 0.209 226 A C 1.686 179.201 177.584 -0.115 0.000 1.161 226 A CA 0.693 52.712 52.037 -0.030 0.000 0.782 226 A CB -0.392 18.584 19.000 -0.039 0.000 0.816 226 A HN 0.736 nan 8.150 nan 0.000 0.477 227 G N -1.967 106.758 108.800 -0.125 0.000 2.143 227 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.249 227 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.249 227 G C 0.791 175.540 174.900 -0.251 0.000 0.981 227 G CA 0.495 45.392 45.100 -0.339 0.000 0.665 227 G HN 1.280 nan 8.290 nan 0.000 0.528 228 G N -0.479 108.238 108.800 -0.138 0.000 2.494 228 G HA2 0.842 4.802 3.960 -0.000 0.000 0.270 228 G HA3 0.842 4.802 3.960 -0.000 0.000 0.270 228 G C 0.184 175.011 174.900 -0.121 0.000 1.423 228 G CA 0.314 45.346 45.100 -0.114 0.000 1.055 228 G HN 1.620 nan 8.290 nan 0.000 0.536 229 A N -1.502 121.209 122.820 -0.181 0.000 2.469 229 A HA 0.782 5.102 4.320 -0.000 0.000 0.299 229 A C -0.426 177.015 177.584 -0.239 0.000 1.098 229 A CA -0.452 51.401 52.037 -0.306 0.000 0.737 229 A CB 1.730 20.581 19.000 -0.249 0.000 1.312 229 A HN 0.744 nan 8.150 nan 0.000 0.414 230 S N -0.237 115.295 115.700 -0.280 0.000 2.500 230 S HA 0.571 5.041 4.470 -0.000 0.000 0.301 230 S C -0.751 173.836 174.600 -0.021 0.000 1.092 230 S CA -0.438 57.722 58.200 -0.067 0.000 1.030 230 S CB 1.624 64.876 63.200 0.086 0.000 1.031 230 S HN 0.658 nan 8.310 nan 0.000 0.483 231 V N 4.746 124.640 119.914 -0.034 0.000 2.364 231 V HA 0.477 4.597 4.120 -0.000 0.000 0.272 231 V C -0.330 175.772 176.094 0.014 0.000 1.036 231 V CA -0.296 61.963 62.300 -0.069 0.000 0.880 231 V CB 0.469 32.212 31.823 -0.133 0.000 0.991 231 V HN 0.729 nan 8.190 nan 0.000 0.460 232 I N 4.096 124.684 120.570 0.031 0.000 2.465 232 I HA 0.782 4.952 4.170 -0.000 0.000 0.291 232 I C 0.074 176.210 176.117 0.033 0.000 1.014 232 I CA -0.557 60.771 61.300 0.046 0.000 1.093 232 I CB 2.087 40.120 38.000 0.056 0.000 1.267 232 I HN 0.662 nan 8.210 nan 0.000 0.431 233 A N 3.777 126.626 122.820 0.049 0.000 2.386 233 A HA 0.774 5.094 4.320 -0.000 0.000 0.311 233 A C 0.632 178.248 177.584 0.053 0.000 1.068 233 A CA -0.140 51.927 52.037 0.050 0.000 0.743 233 A CB 1.676 20.719 19.000 0.072 0.000 1.258 233 A HN 0.876 nan 8.150 nan 0.000 0.429 234 A N 1.488 124.327 122.820 0.033 0.000 1.892 234 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 234 A C 1.164 178.785 177.584 0.061 0.000 1.188 234 A CA 1.965 54.018 52.037 0.027 0.000 0.631 234 A CB -0.175 18.823 19.000 -0.004 0.000 0.822 234 A HN 0.711 nan 8.150 nan 0.000 0.447 235 K N -2.422 118.023 120.400 0.075 0.000 2.482 235 K HA 0.486 4.806 4.320 -0.000 0.000 0.257 235 K C -1.654 175.046 176.600 0.167 0.000 0.969 235 K CA -0.938 55.420 56.287 0.119 0.000 0.842 235 K CB 1.706 34.253 32.500 0.079 0.000 1.359 235 K HN 0.106 nan 8.250 nan 0.000 0.441 236 F N 2.539 122.516 119.950 0.045 0.000 2.472 236 F HA 0.203 4.730 4.527 -0.000 0.000 0.364 236 F C -0.424 175.395 175.800 0.032 0.000 1.090 236 F CA -0.218 57.804 58.000 0.038 0.000 1.188 236 F CB 0.540 39.565 39.000 0.042 0.000 1.105 236 F HN 0.366 nan 8.300 nan 0.000 0.536 237 D N 8.527 128.568 120.400 -0.598 0.000 2.542 237 D HA 0.386 5.026 4.640 -0.000 0.000 0.252 237 D C -2.243 173.576 176.300 -0.802 0.000 1.222 237 D CA -2.438 51.193 54.000 -0.615 0.000 0.895 237 D CB 2.203 42.852 40.800 -0.252 0.000 1.207 237 D HN 0.163 nan 8.370 nan 0.000 0.558 238 P HA -0.126 nan 4.420 nan 0.000 0.216 238 P C 1.012 178.194 177.300 -0.197 0.000 1.153 238 P CA 1.591 64.394 63.100 -0.493 0.000 0.858 238 P CB 0.261 31.818 31.700 -0.238 0.000 0.789 239 A N -0.657 122.061 122.820 -0.171 0.000 1.898 239 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 239 A C 2.415 179.955 177.584 -0.074 0.000 1.181 239 A CA 1.726 53.709 52.037 -0.090 0.000 0.620 239 A CB -1.364 17.591 19.000 -0.075 0.000 0.819 239 A HN 0.101 nan 8.150 nan 0.000 0.442 240 Q N -0.003 119.737 119.800 -0.100 0.000 2.119 240 Q HA -0.008 4.332 4.340 -0.000 0.000 0.201 240 Q C 2.047 178.037 176.000 -0.017 0.000 0.972 240 Q CA 2.004 57.774 55.803 -0.055 0.000 0.847 240 Q CB -0.656 28.046 28.738 -0.059 0.000 0.903 240 Q HN 0.550 nan 8.270 nan 0.000 0.433 241 A N 0.278 123.080 122.820 -0.030 0.000 1.908 241 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 241 A C 2.292 179.913 177.584 0.061 0.000 1.181 241 A CA 2.023 54.096 52.037 0.061 0.000 0.627 241 A CB -1.218 17.872 19.000 0.152 0.000 0.818 241 A HN 0.501 nan 8.150 nan 0.000 0.445 242 A N -0.176 122.663 122.820 0.033 0.000 1.883 242 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 242 A C 2.250 179.843 177.584 0.015 0.000 1.186 242 A CA 1.640 53.696 52.037 0.032 0.000 0.624 242 A CB -0.517 18.495 19.000 0.019 0.000 0.822 242 A HN 0.563 nan 8.150 nan 0.000 0.444 243 R N -0.437 120.062 120.500 -0.002 0.000 2.091 243 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 243 R C 1.627 177.907 176.300 -0.034 0.000 1.136 243 R CA 1.534 57.621 56.100 -0.022 0.000 0.959 243 R CB -0.442 29.842 30.300 -0.026 0.000 0.856 243 R HN 0.494 nan 8.270 nan 0.000 0.437 244 D N 0.577 120.989 120.400 0.020 0.000 2.117 244 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 244 D C 1.929 178.283 176.300 0.091 0.000 0.982 244 D CA 0.985 55.043 54.000 0.097 0.000 0.828 244 D CB -0.148 40.784 40.800 0.220 0.000 0.967 244 D HN 0.190 nan 8.370 nan 0.000 0.464 245 I N 1.044 121.656 120.570 0.071 0.000 2.208 245 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 245 I C 2.480 178.612 176.117 0.025 0.000 1.097 245 I CA 1.218 62.555 61.300 0.061 0.000 1.363 245 I CB -0.128 37.910 38.000 0.064 0.000 1.051 245 I HN 0.014 nan 8.210 nan 0.000 0.413 246 E N 1.101 121.298 120.200 -0.006 0.000 2.028 246 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 246 E C 2.301 178.854 176.600 -0.078 0.000 0.988 246 E CA 1.297 57.678 56.400 -0.031 0.000 0.799 246 E CB -0.094 29.587 29.700 -0.032 0.000 0.755 246 E HN 0.449 nan 8.360 nan 0.000 0.447 247 A N 0.687 123.407 122.820 -0.167 0.000 1.902 247 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 247 A C 1.699 179.078 177.584 -0.341 0.000 1.181 247 A CA 1.583 53.432 52.037 -0.314 0.000 0.623 247 A CB -0.588 18.108 19.000 -0.508 0.000 0.818 247 A HN 0.418 nan 8.150 nan 0.000 0.443 248 H N -0.818 118.251 119.070 -0.000 0.000 2.586 248 H HA 0.137 4.693 4.556 -0.000 0.000 0.273 248 H C -0.303 175.019 175.328 -0.010 0.000 0.997 248 H CA 0.449 56.493 56.048 -0.005 0.000 1.177 248 H CB 0.368 30.127 29.762 -0.004 0.000 1.471 248 H HN 0.321 nan 8.280 nan 0.000 0.538 249 K N 0.754 121.190 120.400 0.061 0.000 3.419 249 K HA -0.119 4.201 4.320 -0.000 0.000 0.272 249 K C -0.323 176.299 176.600 0.038 0.000 0.973 249 K CA 0.097 56.405 56.287 0.034 0.000 0.749 249 K CB -2.363 30.148 32.500 0.019 0.000 1.403 249 K HN 0.068 nan 8.250 nan 0.000 0.456 250 V N 1.713 121.657 119.914 0.051 0.000 2.493 250 V HA -0.044 4.076 4.120 -0.000 0.000 0.292 250 V C 2.140 178.235 176.094 0.003 0.000 1.016 250 V CA 1.210 63.530 62.300 0.033 0.000 1.097 250 V CB 1.028 32.881 31.823 0.049 0.000 0.947 250 V HN 0.682 nan 8.190 nan 0.000 0.479 251 T N 1.734 116.273 114.554 -0.025 0.000 3.039 251 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 251 T C 0.355 174.979 174.700 -0.126 0.000 1.052 251 T CA 0.680 62.746 62.100 -0.057 0.000 1.125 251 T CB 0.472 69.304 68.868 -0.060 0.000 0.908 251 T HN 0.760 nan 8.240 nan 0.000 0.473 252 V N -0.036 119.799 119.914 -0.131 0.000 3.049 252 V HA 0.904 5.024 4.120 -0.000 0.000 0.309 252 V C -1.267 174.756 176.094 -0.117 0.000 1.148 252 V CA -1.577 60.574 62.300 -0.247 0.000 0.990 252 V CB 2.020 33.651 31.823 -0.320 0.000 1.039 252 V HN 0.636 nan 8.190 nan 0.000 0.430 253 M N 2.423 121.940 119.600 -0.137 0.000 2.562 253 M HA 0.964 5.444 4.480 -0.000 0.000 0.281 253 M C -0.873 175.407 176.300 -0.035 0.000 1.195 253 M CA -0.567 54.702 55.300 -0.051 0.000 0.888 253 M CB 1.763 34.323 32.600 -0.067 0.000 1.731 253 M HN 1.296 nan 8.290 nan 0.000 0.493 254 A N 1.274 124.068 122.820 -0.042 0.000 2.306 254 A HA 0.933 5.253 4.320 -0.000 0.000 0.330 254 A C -0.888 176.535 177.584 -0.269 0.000 1.146 254 A CA -0.349 51.598 52.037 -0.150 0.000 0.827 254 A CB 1.389 20.291 19.000 -0.164 0.000 1.178 254 A HN 0.857 nan 8.150 nan 0.000 0.490 255 E N 1.073 121.024 120.200 -0.414 0.000 2.352 255 E HA 0.501 4.851 4.350 -0.000 0.000 0.280 255 E C -2.222 174.051 176.600 -0.545 0.000 0.930 255 E CA -0.389 55.783 56.400 -0.380 0.000 0.765 255 E CB 1.293 30.858 29.700 -0.225 0.000 1.219 255 E HN 0.370 nan 8.360 nan 0.000 0.434 256 F N 1.319 121.181 119.950 -0.147 0.000 2.482 256 F HA 0.567 5.094 4.527 -0.000 0.000 0.331 256 F C 0.808 176.548 175.800 -0.099 0.000 1.115 256 F CA -0.444 57.494 58.000 -0.102 0.000 0.955 256 F CB 1.954 40.874 39.000 -0.133 0.000 1.136 256 F HN 0.581 nan 8.300 nan 0.000 0.452 257 A N 4.330 127.226 122.820 0.127 0.000 2.587 257 A HA 0.214 4.534 4.320 -0.000 0.000 0.235 257 A C -1.712 175.906 177.584 0.057 0.000 1.044 257 A CA -0.563 51.511 52.037 0.061 0.000 0.754 257 A CB -0.541 18.492 19.000 0.056 0.000 0.968 257 A HN 0.587 nan 8.150 nan 0.000 0.509 258 P HA 0.209 nan 4.420 nan 0.000 0.254 258 P C 0.822 178.153 177.300 0.051 0.000 1.620 258 P CA -0.043 63.084 63.100 0.044 0.000 1.050 258 P CB 0.258 31.995 31.700 0.062 0.000 1.539 259 M N -0.597 118.986 119.600 -0.030 0.000 2.086 259 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 259 M C 1.818 178.146 176.300 0.048 0.000 1.067 259 M CA 1.672 56.900 55.300 -0.120 0.000 1.116 259 M CB -0.700 31.568 32.600 -0.555 0.000 1.348 259 M HN 0.042 nan 8.290 nan 0.000 0.407 260 L N 0.548 121.761 121.223 -0.017 0.000 2.072 260 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 260 L C 2.351 179.246 176.870 0.042 0.000 1.079 260 L CA 1.937 56.770 54.840 -0.013 0.000 0.752 260 L CB -1.212 40.786 42.059 -0.103 0.000 0.906 260 L HN 0.237 nan 8.230 nan 0.000 0.436 261 G N -0.539 108.282 108.800 0.036 0.000 2.476 261 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 261 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 261 G C 1.399 176.347 174.900 0.079 0.000 1.164 261 G CA 1.207 46.336 45.100 0.049 0.000 0.768 261 G HN 0.597 nan 8.290 nan 0.000 0.560 262 N N -0.025 118.746 118.700 0.118 0.000 2.270 262 N HA 0.026 4.766 4.740 -0.000 0.000 0.181 262 N C 2.161 177.745 175.510 0.124 0.000 1.016 262 N CA 0.473 53.602 53.050 0.133 0.000 0.870 262 N CB -0.083 38.523 38.487 0.199 0.000 0.979 262 N HN 0.307 nan 8.380 nan 0.000 0.431 263 I N 1.025 121.700 120.570 0.175 0.000 2.179 263 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 263 I C 2.010 178.186 176.117 0.097 0.000 1.088 263 I CA 1.009 62.393 61.300 0.140 0.000 1.357 263 I CB -0.168 37.938 38.000 0.176 0.000 1.051 263 I HN 0.145 nan 8.210 nan 0.000 0.409 264 L N 0.288 121.572 121.223 0.102 0.000 2.046 264 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 264 L C 2.134 179.043 176.870 0.064 0.000 1.077 264 L CA 1.260 56.157 54.840 0.096 0.000 0.747 264 L CB -0.696 41.427 42.059 0.107 0.000 0.896 264 L HN 0.271 nan 8.230 nan 0.000 0.432 265 D N -0.430 120.003 120.400 0.055 0.000 2.158 265 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 265 D C 2.143 178.459 176.300 0.027 0.000 0.995 265 D CA 1.163 55.185 54.000 0.037 0.000 0.846 265 D CB -0.073 40.748 40.800 0.036 0.000 0.941 265 D HN 0.328 nan 8.370 nan 0.000 0.456 266 Q N -0.659 119.157 119.800 0.027 0.000 2.319 266 Q HA 0.317 4.657 4.340 -0.000 0.000 0.209 266 Q C 0.115 176.123 176.000 0.014 0.000 0.884 266 Q CA 0.028 55.837 55.803 0.010 0.000 0.938 266 Q CB 0.936 29.669 28.738 -0.009 0.000 1.098 266 Q HN 0.122 nan 8.270 nan 0.000 0.517 267 A N 0.751 123.588 122.820 0.029 0.000 2.317 267 A HA 0.717 5.037 4.320 -0.000 0.000 0.327 267 A C -0.318 177.281 177.584 0.025 0.000 1.178 267 A CA -0.428 51.627 52.037 0.030 0.000 0.817 267 A CB 0.816 19.847 19.000 0.051 0.000 1.189 267 A HN 0.164 nan 8.150 nan 0.000 0.489 268 A N 4.025 126.854 122.820 0.015 0.000 2.488 268 A HA 0.510 4.830 4.320 -0.000 0.000 0.249 268 A C -1.299 176.294 177.584 0.014 0.000 1.083 268 A CA -1.035 51.008 52.037 0.010 0.000 0.768 268 A CB -0.331 18.671 19.000 0.003 0.000 1.017 268 A HN 0.603 nan 8.150 nan 0.000 0.496 269 P HA -0.305 nan 4.420 nan 0.000 0.219 269 P C 1.597 178.898 177.300 0.000 0.000 1.151 269 P CA 2.528 65.630 63.100 0.004 0.000 0.850 269 P CB 0.163 31.858 31.700 -0.009 0.000 0.784 270 A N -0.751 122.068 122.820 -0.001 0.000 1.969 270 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 270 A C 2.176 179.760 177.584 0.000 0.000 1.169 270 A CA 1.425 53.460 52.037 -0.004 0.000 0.635 270 A CB -1.074 17.922 19.000 -0.006 0.000 0.810 270 A HN 0.251 nan 8.150 nan 0.000 0.445 271 Q N -0.733 119.071 119.800 0.006 0.000 2.297 271 Q HA 0.072 4.412 4.340 -0.000 0.000 0.204 271 Q C 1.086 177.099 176.000 0.021 0.000 0.962 271 Q CA 0.702 56.511 55.803 0.008 0.000 0.879 271 Q CB -0.121 28.623 28.738 0.010 0.000 0.947 271 Q HN 0.651 nan 8.270 nan 0.000 0.462 272 L N -0.355 120.887 121.223 0.032 0.000 2.653 272 L HA 0.230 4.570 4.340 -0.000 0.000 0.231 272 L C 1.819 178.712 176.870 0.039 0.000 1.153 272 L CA -0.275 54.599 54.840 0.057 0.000 0.933 272 L CB -0.081 42.036 42.059 0.096 0.000 1.175 272 L HN 0.103 nan 8.230 nan 0.000 0.473 273 A N 0.627 123.456 122.820 0.014 0.000 1.972 273 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 273 A C 2.484 180.068 177.584 0.001 0.000 1.169 273 A CA 1.956 53.992 52.037 -0.001 0.000 0.635 273 A CB -0.367 18.628 19.000 -0.007 0.000 0.810 273 A HN 0.509 nan 8.150 nan 0.000 0.446 274 S N -0.587 115.118 115.700 0.009 0.000 2.481 274 S HA 0.137 4.607 4.470 -0.000 0.000 0.231 274 S C 0.689 175.293 174.600 0.006 0.000 0.996 274 S CA -0.067 58.136 58.200 0.005 0.000 0.942 274 S CB -0.653 62.551 63.200 0.007 0.000 0.768 274 S HN 0.393 nan 8.310 nan 0.000 0.520 275 L N 2.742 123.982 121.223 0.029 0.000 2.462 275 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 275 L C 1.663 178.551 176.870 0.030 0.000 1.166 275 L CA -0.090 54.779 54.840 0.048 0.000 0.880 275 L CB 0.691 42.842 42.059 0.154 0.000 1.142 275 L HN 0.498 nan 8.230 nan 0.000 0.473 276 R N 2.559 123.044 120.500 -0.024 0.000 2.453 276 R HA 0.484 4.824 4.340 -0.000 0.000 0.233 276 R C -0.086 176.176 176.300 -0.063 0.000 0.895 276 R CA 0.112 56.192 56.100 -0.033 0.000 1.028 276 R CB 0.653 30.927 30.300 -0.043 0.000 1.255 276 R HN 0.482 nan 8.270 nan 0.000 0.571 277 A N 0.924 123.604 122.820 -0.233 0.000 2.437 277 A HA 0.647 4.967 4.320 -0.000 0.000 0.293 277 A C -1.431 175.828 177.584 -0.542 0.000 1.038 277 A CA -0.609 51.131 52.037 -0.496 0.000 0.708 277 A CB 2.279 20.382 19.000 -1.495 0.000 1.251 277 A HN 0.012 nan 8.150 nan 0.000 0.409 278 V N 1.115 120.896 119.914 -0.222 0.000 2.841 278 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 278 V C 0.100 175.974 176.094 -0.367 0.000 1.090 278 V CA -0.231 61.898 62.300 -0.284 0.000 0.930 278 V CB 2.170 33.762 31.823 -0.385 0.000 1.014 278 V HN 1.114 nan 8.190 nan 0.000 0.425 279 T N 1.512 115.893 114.554 -0.288 0.000 2.778 279 T HA 0.928 5.278 4.350 -0.000 0.000 0.293 279 T C -0.192 174.288 174.700 -0.368 0.000 1.144 279 T CA 0.521 62.359 62.100 -0.437 0.000 1.010 279 T CB 1.801 70.809 68.868 0.234 0.000 1.325 279 T HN 1.726 nan 8.240 nan 0.000 0.515 280 G N 0.305 108.964 108.800 -0.234 0.000 2.260 280 G HA2 0.190 4.150 3.960 -0.000 0.000 0.250 280 G HA3 0.190 4.150 3.960 -0.000 0.000 0.250 280 G C -2.088 172.827 174.900 0.024 0.000 1.340 280 G CA -0.643 44.275 45.100 -0.303 0.000 1.056 280 G HN 0.830 nan 8.290 nan 0.000 0.471 281 L N 1.236 122.479 121.223 0.035 0.000 2.325 281 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 281 L C -0.880 176.108 176.870 0.196 0.000 1.004 281 L CA -0.707 54.285 54.840 0.253 0.000 0.823 281 L CB 1.816 44.104 42.059 0.382 0.000 1.236 281 L HN 0.611 nan 8.230 nan 0.000 0.415 282 D N 0.361 120.834 120.400 0.121 0.000 2.599 282 D HA 0.253 4.893 4.640 -0.000 0.000 0.252 282 D C -0.767 175.472 176.300 -0.102 0.000 1.232 282 D CA -0.214 53.765 54.000 -0.035 0.000 0.819 282 D CB 2.537 43.228 40.800 -0.183 0.000 1.401 282 D HN 0.476 nan 8.370 nan 0.000 0.429 283 T N -0.927 113.563 114.554 -0.105 0.000 2.913 283 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 283 T C -1.820 172.770 174.700 -0.183 0.000 1.029 283 T CA -1.006 61.044 62.100 -0.084 0.000 1.104 283 T CB 1.359 70.202 68.868 -0.042 0.000 0.964 283 T HN 0.068 nan 8.240 nan 0.000 0.532 284 P HA -0.126 nan 4.420 nan 0.000 0.216 284 P C 1.465 178.690 177.300 -0.125 0.000 1.150 284 P CA 1.019 64.053 63.100 -0.109 0.000 0.843 284 P CB 0.114 31.862 31.700 0.080 0.000 0.787 285 E N -0.843 119.311 120.200 -0.076 0.000 2.038 285 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 285 E C 1.563 178.112 176.600 -0.085 0.000 1.000 285 E CA 1.891 58.258 56.400 -0.056 0.000 0.803 285 E CB -0.350 29.333 29.700 -0.029 0.000 0.750 285 E HN 0.172 nan 8.360 nan 0.000 0.448 286 T N 1.055 115.538 114.554 -0.118 0.000 2.821 286 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 286 T C 1.943 176.540 174.700 -0.172 0.000 1.046 286 T CA 0.989 63.020 62.100 -0.116 0.000 1.139 286 T CB -0.142 68.654 68.868 -0.119 0.000 0.871 286 T HN 0.147 nan 8.240 nan 0.000 0.454 287 I N 1.100 121.445 120.570 -0.376 0.000 2.142 287 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 287 I C 2.651 178.639 176.117 -0.214 0.000 1.078 287 I CA 1.501 62.473 61.300 -0.547 0.000 1.343 287 I CB -0.329 36.978 38.000 -1.154 0.000 1.046 287 I HN 0.261 nan 8.210 nan 0.000 0.405 288 E N 0.271 120.361 120.200 -0.183 0.000 2.077 288 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 288 E C 2.268 178.848 176.600 -0.033 0.000 0.989 288 E CA 0.925 57.287 56.400 -0.062 0.000 0.800 288 E CB -0.162 29.524 29.700 -0.023 0.000 0.746 288 E HN 0.294 nan 8.360 nan 0.000 0.452 289 R N 0.280 120.764 120.500 -0.025 0.000 2.096 289 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 289 R C 2.260 178.584 176.300 0.039 0.000 1.139 289 R CA 1.744 57.846 56.100 0.005 0.000 0.952 289 R CB -0.384 29.923 30.300 0.012 0.000 0.854 289 R HN 0.220 nan 8.270 nan 0.000 0.436 290 F N 1.747 121.654 119.950 -0.071 0.000 2.134 290 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 290 F C 1.855 177.645 175.800 -0.016 0.000 1.097 290 F CA 1.730 59.709 58.000 -0.034 0.000 1.264 290 F CB -0.186 38.801 39.000 -0.022 0.000 1.001 290 F HN 0.088 nan 8.300 nan 0.000 0.479 291 E N 0.198 120.266 120.200 -0.220 0.000 2.150 291 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 291 E C 2.378 178.845 176.600 -0.222 0.000 0.985 291 E CA 0.804 57.027 56.400 -0.296 0.000 0.814 291 E CB -0.360 29.290 29.700 -0.083 0.000 0.752 291 E HN 0.512 nan 8.360 nan 0.000 0.466 292 A N 1.052 123.791 122.820 -0.134 0.000 1.877 292 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 292 A C 2.384 179.899 177.584 -0.116 0.000 1.186 292 A CA 1.888 53.867 52.037 -0.097 0.000 0.620 292 A CB -0.841 18.126 19.000 -0.054 0.000 0.822 292 A HN 0.177 nan 8.150 nan 0.000 0.443 293 T N -1.066 113.409 114.554 -0.131 0.000 2.708 293 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 293 T C 0.752 175.349 174.700 -0.170 0.000 1.037 293 T CA 1.321 63.353 62.100 -0.114 0.000 1.146 293 T CB -0.477 68.356 68.868 -0.058 0.000 0.865 293 T HN 0.450 nan 8.240 nan 0.000 0.435 294 C N 3.539 122.641 119.300 -0.330 0.000 2.242 294 C HA 0.346 4.806 4.460 -0.000 0.000 0.317 294 C C -1.027 173.782 174.990 -0.301 0.000 1.087 294 C CA -1.785 57.034 59.018 -0.333 0.000 1.535 294 C CB 0.791 28.242 27.740 -0.481 0.000 1.893 294 C HN 0.405 nan 8.230 nan 0.000 0.426 295 P HA -0.102 nan 4.420 nan 0.000 0.221 295 P C 0.468 177.705 177.300 -0.106 0.000 1.150 295 P CA 1.386 64.409 63.100 -0.128 0.000 0.800 295 P CB 0.161 31.810 31.700 -0.085 0.000 0.787 296 N N -0.419 118.223 118.700 -0.097 0.000 2.313 296 N HA 0.263 5.003 4.740 -0.000 0.000 0.207 296 N C 0.292 175.769 175.510 -0.056 0.000 1.141 296 N CA -0.368 52.645 53.050 -0.062 0.000 0.830 296 N CB 0.165 38.628 38.487 -0.041 0.000 1.008 296 N HN 0.142 nan 8.380 nan 0.000 0.481 297 A N 0.123 122.880 122.820 -0.104 0.000 2.356 297 A HA 0.716 5.036 4.320 -0.000 0.000 0.323 297 A C -0.370 177.217 177.584 0.005 0.000 1.119 297 A CA -0.440 51.569 52.037 -0.045 0.000 0.790 297 A CB 1.297 20.243 19.000 -0.090 0.000 1.273 297 A HN 0.021 nan 8.150 nan 0.000 0.452 298 T N 1.234 115.881 114.554 0.154 0.000 2.841 298 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 298 T C -1.030 173.876 174.700 0.342 0.000 0.991 298 T CA -0.049 62.140 62.100 0.148 0.000 0.966 298 T CB 0.647 69.511 68.868 -0.007 0.000 0.962 298 T HN 0.443 nan 8.240 nan 0.000 0.438 299 F N 2.726 122.799 119.950 0.206 0.000 2.410 299 F HA 0.565 5.092 4.527 -0.000 0.000 0.348 299 F C -1.082 174.774 175.800 0.093 0.000 1.106 299 F CA -0.747 57.384 58.000 0.219 0.000 1.163 299 F CB 0.676 39.755 39.000 0.132 0.000 1.129 299 F HN 0.534 nan 8.300 nan 0.000 0.516 300 W N 5.854 126.964 121.300 -0.317 0.000 2.376 300 W HA 0.654 5.314 4.660 -0.000 0.000 0.312 300 W C -0.306 176.124 176.519 -0.148 0.000 1.060 300 W CA -0.823 56.370 57.345 -0.253 0.000 1.221 300 W CB 1.052 30.187 29.460 -0.541 0.000 1.281 300 W HN 0.739 nan 8.180 nan 0.000 0.456 301 A N 2.569 125.555 122.820 0.276 0.000 2.445 301 A HA 0.601 4.921 4.320 -0.000 0.000 0.242 301 A C 0.078 177.850 177.584 0.313 0.000 1.075 301 A CA 0.396 52.644 52.037 0.352 0.000 0.777 301 A CB 0.567 19.753 19.000 0.309 0.000 1.013 301 A HN 0.520 nan 8.150 nan 0.000 0.493 302 T N 0.680 115.444 114.554 0.350 0.000 2.942 302 T HA 0.527 4.877 4.350 -0.000 0.000 0.327 302 T C -1.769 173.134 174.700 0.337 0.000 1.360 302 T CA -0.319 62.019 62.100 0.398 0.000 1.055 302 T CB 0.685 69.812 68.868 0.431 0.000 1.261 302 T HN 1.025 nan 8.240 nan 0.000 0.485 303 F N 2.522 122.565 119.950 0.154 0.000 2.556 303 F HA 0.831 5.358 4.527 -0.000 0.000 0.314 303 F C -0.162 175.690 175.800 0.086 0.000 1.106 303 F CA 0.150 58.206 58.000 0.093 0.000 0.911 303 F CB 1.739 40.796 39.000 0.095 0.000 1.190 303 F HN 0.874 nan 8.300 nan 0.000 0.448 304 G N 4.315 112.583 108.800 -0.887 0.000 2.548 304 G HA2 0.554 4.514 3.960 -0.000 0.000 0.301 304 G HA3 0.554 4.514 3.960 -0.000 0.000 0.301 304 G C -2.334 172.164 174.900 -0.671 0.000 1.349 304 G CA -0.692 43.880 45.100 -0.879 0.000 0.792 304 G HN 0.932 nan 8.290 nan 0.000 0.481 305 Q N -1.638 117.917 119.800 -0.410 0.000 2.685 305 Q HA 0.595 4.935 4.340 -0.000 0.000 0.301 305 Q C 0.403 176.280 176.000 -0.206 0.000 0.924 305 Q CA -0.350 55.313 55.803 -0.234 0.000 0.755 305 Q CB 0.988 29.634 28.738 -0.153 0.000 1.470 305 Q HN 0.338 nan 8.270 nan 0.000 0.434 306 S N 0.283 115.867 115.700 -0.193 0.000 2.370 306 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 306 S C 1.118 175.533 174.600 -0.309 0.000 1.033 306 S CA 2.190 60.268 58.200 -0.204 0.000 1.011 306 S CB -0.269 62.831 63.200 -0.167 0.000 0.852 306 S HN 0.628 nan 8.310 nan 0.000 0.457 307 E N 0.700 120.590 120.200 -0.516 0.000 2.409 307 E HA -0.053 4.297 4.350 -0.000 0.000 0.198 307 E C 1.599 177.836 176.600 -0.605 0.000 1.024 307 E CA 1.205 56.940 56.400 -1.108 0.000 0.861 307 E CB -0.189 28.755 29.700 -1.261 0.000 0.788 307 E HN 0.672 nan 8.360 nan 0.000 0.521 308 T N -3.276 111.103 114.554 -0.293 0.000 3.248 308 T HA 0.236 4.585 4.350 -0.000 0.000 0.271 308 T C 0.284 174.918 174.700 -0.109 0.000 1.005 308 T CA -0.166 61.843 62.100 -0.151 0.000 0.902 308 T CB -0.065 68.761 68.868 -0.069 0.000 1.102 308 T HN -0.071 nan 8.240 nan 0.000 0.548 309 S N 0.435 116.072 115.700 -0.104 0.000 3.581 309 S HA -0.002 4.468 4.470 -0.000 0.000 0.354 309 S C 1.370 175.912 174.600 -0.096 0.000 1.059 309 S CA 1.008 59.167 58.200 -0.069 0.000 1.060 309 S CB -1.945 61.233 63.200 -0.038 0.000 0.908 309 S HN 2.021 nan 8.310 nan 0.000 0.475 310 G N 0.616 109.339 108.800 -0.128 0.000 2.513 310 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.227 310 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.227 310 G C -0.145 174.644 174.900 -0.185 0.000 1.176 310 G CA -0.318 44.697 45.100 -0.143 0.000 0.967 310 G HN 1.628 nan 8.290 nan 0.000 0.587 311 L N -0.877 120.219 121.223 -0.213 0.000 2.499 311 L HA 0.666 5.006 4.340 -0.000 0.000 0.273 311 L C 0.907 177.687 176.870 -0.150 0.000 1.195 311 L CA 0.666 55.369 54.840 -0.229 0.000 0.882 311 L CB 0.930 42.746 42.059 -0.405 0.000 1.133 311 L HN 0.503 nan 8.230 nan 0.000 0.483 312 S N 1.009 116.669 115.700 -0.067 0.000 2.641 312 S HA 0.089 4.559 4.470 -0.000 0.000 0.239 312 S C 0.673 175.371 174.600 0.164 0.000 1.081 312 S CA 0.497 58.734 58.200 0.062 0.000 0.904 312 S CB 0.438 63.716 63.200 0.131 0.000 0.803 312 S HN 0.945 nan 8.310 nan 0.000 0.510 313 T N -0.707 113.991 114.554 0.241 0.000 2.885 313 T HA 0.770 5.120 4.350 -0.000 0.000 0.285 313 T C -0.980 173.965 174.700 0.409 0.000 1.019 313 T CA -0.646 61.636 62.100 0.303 0.000 1.010 313 T CB 1.712 70.765 68.868 0.308 0.000 1.022 313 T HN 0.170 nan 8.240 nan 0.000 0.466 314 F N 0.637 120.690 119.950 0.172 0.000 2.654 314 F HA 0.590 5.117 4.527 -0.000 0.000 0.314 314 F C -1.187 174.813 175.800 0.334 0.000 1.116 314 F CA -0.522 57.620 58.000 0.235 0.000 1.017 314 F CB 1.605 40.689 39.000 0.140 0.000 1.285 314 F HN 1.172 nan 8.300 nan 0.000 0.448 315 A N 4.846 127.769 122.820 0.171 0.000 2.590 315 A HA 0.682 5.002 4.320 -0.000 0.000 0.294 315 A C -3.201 174.230 177.584 -0.256 0.000 1.046 315 A CA -1.474 50.615 52.037 0.088 0.000 0.684 315 A CB 1.558 20.701 19.000 0.238 0.000 1.279 315 A HN 0.272 nan 8.150 nan 0.000 0.415 316 P HA 0.056 nan 4.420 nan 0.000 0.262 316 P C 0.340 177.494 177.300 -0.242 0.000 1.182 316 P CA 0.456 63.079 63.100 -0.796 0.000 0.761 316 P CB 0.123 31.386 31.700 -0.729 0.000 0.795 317 Y N 6.260 126.456 120.300 -0.173 0.000 2.151 317 Y HA -0.302 4.247 4.550 -0.000 0.000 0.284 317 Y C 2.274 178.125 175.900 -0.080 0.000 1.166 317 Y CA 1.828 59.915 58.100 -0.021 0.000 1.163 317 Y CB -0.177 38.364 38.460 0.136 0.000 0.974 317 Y HN 0.318 nan 8.280 nan 0.000 0.511 318 R N -0.424 120.059 120.500 -0.030 0.000 2.152 318 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 318 R C 1.290 177.477 176.300 -0.189 0.000 1.117 318 R CA 1.739 57.778 56.100 -0.102 0.000 0.981 318 R CB -0.647 29.633 30.300 -0.034 0.000 0.870 318 R HN 0.245 nan 8.270 nan 0.000 0.451 319 D N 0.542 120.818 120.400 -0.207 0.000 2.178 319 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 319 D C 0.222 176.286 176.300 -0.394 0.000 0.974 319 D CA 1.209 55.081 54.000 -0.213 0.000 0.841 319 D CB 0.106 40.843 40.800 -0.105 0.000 0.953 319 D HN 0.056 nan 8.370 nan 0.000 0.478 320 R N -0.527 119.677 120.500 -0.493 0.000 3.101 320 R HA 0.264 4.604 4.340 -0.000 0.000 0.242 320 R C -2.889 173.101 176.300 -0.518 0.000 1.831 320 R CA -1.510 54.250 56.100 -0.567 0.000 1.321 320 R CB 0.967 30.638 30.300 -1.049 0.000 1.512 320 R HN -0.146 nan 8.270 nan 0.000 0.568 321 P HA 0.072 nan 4.420 nan 0.000 0.266 321 P C -0.469 176.597 177.300 -0.390 0.000 1.195 321 P CA 0.245 62.778 63.100 -0.944 0.000 0.768 321 P CB 0.546 31.854 31.700 -0.653 0.000 0.838 322 K N -1.526 118.732 120.400 -0.237 0.000 3.472 322 K HA -0.165 4.155 4.320 -0.000 0.000 0.315 322 K C 0.506 177.134 176.600 0.048 0.000 1.320 322 K CA 1.124 57.483 56.287 0.120 0.000 0.962 322 K CB -1.886 30.735 32.500 0.203 0.000 1.251 322 K HN 0.727 nan 8.250 nan 0.000 0.443 323 S N -0.574 114.939 115.700 -0.312 0.000 2.681 323 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 323 S C 0.952 175.431 174.600 -0.202 0.000 1.209 323 S CA -0.190 57.568 58.200 -0.737 0.000 0.988 323 S CB 1.975 64.487 63.200 -1.146 0.000 1.006 323 S HN 0.272 nan 8.310 nan 0.000 0.558 324 A N 0.287 123.017 122.820 -0.149 0.000 2.345 324 A HA 0.659 4.979 4.320 -0.000 0.000 0.225 324 A C 1.247 178.925 177.584 0.158 0.000 1.243 324 A CA 0.239 52.329 52.037 0.089 0.000 0.875 324 A CB -1.444 17.642 19.000 0.143 0.000 0.929 324 A HN 2.233 nan 8.150 nan 0.000 0.502 325 G N -0.483 108.393 108.800 0.126 0.000 2.627 325 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.214 325 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.214 325 G C -0.471 174.529 174.900 0.166 0.000 1.331 325 G CA -0.605 44.645 45.100 0.249 0.000 0.891 325 G HN 0.523 nan 8.290 nan 0.000 0.539 326 R N 0.542 121.084 120.500 0.069 0.000 2.540 326 R HA 0.486 4.825 4.340 -0.000 0.000 0.287 326 R C -2.362 174.024 176.300 0.143 0.000 0.980 326 R CA -1.627 54.451 56.100 -0.038 0.000 0.966 326 R CB 1.360 31.524 30.300 -0.226 0.000 1.106 326 R HN 0.297 nan 8.270 nan 0.000 0.480 327 P HA -0.056 nan 4.420 nan 0.000 0.262 327 P C -0.419 176.973 177.300 0.153 0.000 1.182 327 P CA 0.459 63.677 63.100 0.197 0.000 0.761 327 P CB 0.414 32.225 31.700 0.185 0.000 0.795 328 L N 3.271 124.591 121.223 0.161 0.000 2.466 328 L HA 0.271 4.611 4.340 -0.000 0.000 0.257 328 L C 1.056 178.004 176.870 0.130 0.000 1.189 328 L CA -0.560 54.373 54.840 0.156 0.000 0.813 328 L CB -0.003 42.135 42.059 0.131 0.000 1.118 328 L HN 0.275 nan 8.230 nan 0.000 0.471 329 F N 0.528 120.456 119.950 -0.037 0.000 2.595 329 F HA -0.038 4.489 4.527 -0.000 0.000 0.359 329 F C 0.012 175.757 175.800 -0.093 0.000 1.147 329 F CA 0.437 58.318 58.000 -0.199 0.000 1.341 329 F CB 0.063 38.829 39.000 -0.389 0.000 1.104 329 F HN 0.496 nan 8.300 nan 0.000 0.603 330 W N 0.871 121.810 121.300 -0.601 0.000 1.273 330 W HA -0.265 4.395 4.660 -0.000 0.000 0.240 330 W C 0.243 176.637 176.519 -0.208 0.000 0.987 330 W CA 0.023 57.145 57.345 -0.372 0.000 0.393 330 W CB -1.324 28.063 29.460 -0.121 0.000 1.994 330 W HN 0.304 nan 8.180 nan 0.000 1.170 331 R N 0.579 121.091 120.500 0.019 0.000 2.338 331 R HA 0.638 4.978 4.340 -0.000 0.000 0.317 331 R C -0.182 176.144 176.300 0.043 0.000 0.968 331 R CA -0.186 55.956 56.100 0.071 0.000 0.849 331 R CB 1.430 31.803 30.300 0.122 0.000 1.128 331 R HN -0.201 nan 8.270 nan 0.000 0.448 332 T N 2.864 117.469 114.554 0.086 0.000 2.788 332 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 332 T C -0.609 174.271 174.700 0.299 0.000 1.009 332 T CA -0.524 61.653 62.100 0.128 0.000 0.949 332 T CB 0.767 69.673 68.868 0.063 0.000 0.946 332 T HN 0.132 nan 8.240 nan 0.000 0.453 333 V N 2.735 122.805 119.914 0.259 0.000 2.513 333 V HA 0.939 5.059 4.120 -0.000 0.000 0.299 333 V C 0.095 176.304 176.094 0.192 0.000 1.035 333 V CA -0.739 61.748 62.300 0.311 0.000 0.889 333 V CB 1.452 33.514 31.823 0.398 0.000 0.988 333 V HN 1.032 nan 8.190 nan 0.000 0.440 334 A N 3.683 126.559 122.820 0.093 0.000 2.569 334 A HA 0.935 5.255 4.320 -0.000 0.000 0.290 334 A C -1.475 176.105 177.584 -0.006 0.000 1.136 334 A CA -0.643 51.346 52.037 -0.079 0.000 0.710 334 A CB 2.159 20.872 19.000 -0.477 0.000 1.303 334 A HN 0.611 nan 8.150 nan 0.000 0.413 335 V N 0.927 120.846 119.914 0.009 0.000 2.540 335 V HA 0.640 4.760 4.120 -0.000 0.000 0.302 335 V C -0.401 175.617 176.094 -0.125 0.000 1.035 335 V CA -0.234 62.053 62.300 -0.021 0.000 0.873 335 V CB 1.546 33.439 31.823 0.117 0.000 0.992 335 V HN 1.300 nan 8.190 nan 0.000 0.428 336 V N 1.210 121.027 119.914 -0.162 0.000 3.001 336 V HA 0.714 4.834 4.120 -0.000 0.000 0.314 336 V C -0.149 175.900 176.094 -0.076 0.000 1.099 336 V CA -0.974 61.230 62.300 -0.160 0.000 0.989 336 V CB 1.949 33.615 31.823 -0.261 0.000 1.040 336 V HN 0.647 nan 8.190 nan 0.000 0.434 337 D N 1.102 121.471 120.400 -0.052 0.000 2.335 337 D HA 0.265 4.905 4.640 -0.000 0.000 0.236 337 D C 1.272 177.575 176.300 0.004 0.000 1.297 337 D CA 0.813 54.803 54.000 -0.017 0.000 0.906 337 D CB 1.189 41.986 40.800 -0.006 0.000 1.164 337 D HN 0.941 nan 8.370 nan 0.000 0.469 338 A N 0.704 123.533 122.820 0.015 0.000 2.168 338 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 338 A C 1.502 179.109 177.584 0.039 0.000 1.152 338 A CA 1.103 53.158 52.037 0.029 0.000 0.716 338 A CB -0.056 18.959 19.000 0.025 0.000 0.794 338 A HN 0.343 nan 8.150 nan 0.000 0.465 339 E N 0.075 120.296 120.200 0.035 0.000 2.444 339 E HA 0.110 4.460 4.350 -0.000 0.000 0.191 339 E C -0.395 176.241 176.600 0.061 0.000 1.041 339 E CA 0.081 56.509 56.400 0.046 0.000 0.883 339 E CB -0.037 29.685 29.700 0.037 0.000 1.024 339 E HN 0.392 nan 8.360 nan 0.000 0.470 340 D N 0.226 120.658 120.400 0.054 0.000 2.945 340 D HA -0.220 4.420 4.640 -0.000 0.000 0.225 340 D C -0.483 175.815 176.300 -0.003 0.000 1.158 340 D CA 0.692 54.715 54.000 0.038 0.000 0.805 340 D CB -0.959 39.938 40.800 0.161 0.000 1.098 340 D HN 0.273 nan 8.370 nan 0.000 0.426 341 R N 0.516 121.013 120.500 -0.006 0.000 2.297 341 R HA 0.406 4.746 4.340 -0.000 0.000 0.308 341 R C -2.355 173.909 176.300 -0.060 0.000 1.029 341 R CA -1.426 54.671 56.100 -0.005 0.000 0.929 341 R CB 0.839 31.147 30.300 0.013 0.000 1.046 341 R HN -0.095 nan 8.270 nan 0.000 0.461 342 P HA 0.029 nan 4.420 nan 0.000 0.271 342 P C -0.638 176.630 177.300 -0.054 0.000 1.216 342 P CA 0.057 63.093 63.100 -0.108 0.000 0.771 342 P CB 0.579 32.230 31.700 -0.081 0.000 0.864 343 L N 5.442 126.637 121.223 -0.047 0.000 2.334 343 L HA 0.412 4.752 4.340 -0.000 0.000 0.277 343 L C -1.827 175.043 176.870 0.001 0.000 1.075 343 L CA -2.191 52.641 54.840 -0.014 0.000 0.804 343 L CB 0.262 42.318 42.059 -0.004 0.000 1.174 343 L HN 0.212 nan 8.230 nan 0.000 0.438 344 P HA 0.106 nan 4.420 nan 0.000 0.268 344 P C -2.476 174.847 177.300 0.038 0.000 1.208 344 P CA -0.821 62.287 63.100 0.012 0.000 0.777 344 P CB -0.246 31.460 31.700 0.010 0.000 0.875 345 P HA 0.093 nan 4.420 nan 0.000 0.265 345 P C 0.975 178.318 177.300 0.071 0.000 1.193 345 P CA 1.201 64.359 63.100 0.097 0.000 0.765 345 P CB 0.160 31.913 31.700 0.089 0.000 0.823 346 G N 2.239 111.086 108.800 0.080 0.000 2.376 346 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.208 346 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.208 346 G C -0.131 174.776 174.900 0.011 0.000 1.032 346 G CA -0.453 44.663 45.100 0.026 0.000 0.641 346 G HN 0.546 nan 8.290 nan 0.000 0.503 347 E N 1.154 121.367 120.200 0.023 0.000 2.223 347 E HA 0.474 4.824 4.350 -0.000 0.000 0.282 347 E C 0.326 176.928 176.600 0.002 0.000 1.046 347 E CA -0.418 55.986 56.400 0.006 0.000 0.857 347 E CB 2.069 31.772 29.700 0.005 0.000 1.055 347 E HN 0.196 nan 8.360 nan 0.000 0.409 348 V N 3.311 123.212 119.914 -0.022 0.000 2.585 348 V HA 0.360 4.480 4.120 -0.000 0.000 0.296 348 V C 0.842 176.911 176.094 -0.042 0.000 1.035 348 V CA 0.676 62.951 62.300 -0.042 0.000 1.084 348 V CB 0.869 32.657 31.823 -0.058 0.000 0.953 348 V HN 0.852 nan 8.190 nan 0.000 0.483 349 G N 3.626 112.393 108.800 -0.055 0.000 2.706 349 G HA2 0.497 4.457 3.960 -0.000 0.000 0.307 349 G HA3 0.497 4.457 3.960 -0.000 0.000 0.307 349 G C -1.205 173.650 174.900 -0.076 0.000 1.307 349 G CA -0.592 44.474 45.100 -0.055 0.000 0.790 349 G HN 0.610 nan 8.290 nan 0.000 0.503 350 E N -0.163 119.998 120.200 -0.066 0.000 2.259 350 E HA 0.380 4.730 4.350 -0.000 0.000 0.281 350 E C -0.107 176.431 176.600 -0.104 0.000 1.027 350 E CA -0.514 55.847 56.400 -0.065 0.000 0.838 350 E CB 0.694 30.394 29.700 0.001 0.000 1.066 350 E HN 0.277 nan 8.360 nan 0.000 0.401 351 I N 5.513 126.025 120.570 -0.098 0.000 2.587 351 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 351 I C 0.117 176.200 176.117 -0.055 0.000 1.134 351 I CA -0.118 61.138 61.300 -0.074 0.000 1.410 351 I CB 0.190 38.124 38.000 -0.111 0.000 1.392 351 I HN 0.299 nan 8.210 nan 0.000 0.545 352 V N 4.993 124.840 119.914 -0.112 0.000 3.046 352 V HA 0.772 4.892 4.120 -0.000 0.000 0.316 352 V C -0.799 175.419 176.094 0.208 0.000 1.104 352 V CA -0.992 61.234 62.300 -0.124 0.000 1.006 352 V CB 2.192 33.688 31.823 -0.545 0.000 1.058 352 V HN 0.576 nan 8.190 nan 0.000 0.440 353 L N 1.722 123.229 121.223 0.474 0.000 2.455 353 L HA 0.755 5.095 4.340 -0.000 0.000 0.264 353 L C -0.299 176.844 176.870 0.455 0.000 0.968 353 L CA -0.275 54.871 54.840 0.510 0.000 0.827 353 L CB 2.185 44.494 42.059 0.417 0.000 1.317 353 L HN 0.837 nan 8.230 nan 0.000 0.407 354 R N 1.950 122.593 120.500 0.239 0.000 2.892 354 R HA 0.945 5.285 4.340 -0.000 0.000 0.265 354 R C -0.652 175.637 176.300 -0.018 0.000 1.025 354 R CA -0.405 55.665 56.100 -0.050 0.000 0.982 354 R CB 2.067 32.136 30.300 -0.385 0.000 1.185 354 R HN 0.904 nan 8.270 nan 0.000 0.484 355 G N 0.927 109.685 108.800 -0.070 0.000 2.408 355 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.682 355 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.682 355 G C -2.430 172.444 174.900 -0.042 0.000 1.303 355 G CA -0.967 44.110 45.100 -0.038 0.000 0.966 355 G HN 0.444 nan 8.290 nan 0.000 0.560 356 P HA 0.041 nan 4.420 nan 0.000 0.242 356 P C 1.546 178.795 177.300 -0.085 0.000 1.197 356 P CA 1.867 64.913 63.100 -0.091 0.000 0.765 356 P CB -0.037 31.564 31.700 -0.164 0.000 0.936 357 T N -3.838 110.692 114.554 -0.040 0.000 3.065 357 T HA 0.085 4.435 4.350 -0.000 0.000 0.252 357 T C 0.829 175.523 174.700 -0.010 0.000 1.099 357 T CA -0.073 62.010 62.100 -0.029 0.000 1.063 357 T CB -0.774 68.090 68.868 -0.006 0.000 0.948 357 T HN -0.199 nan 8.240 nan 0.000 0.506 358 V N 4.714 124.624 119.914 -0.007 0.000 2.540 358 V HA 0.227 4.347 4.120 -0.000 0.000 0.297 358 V C 0.724 176.891 176.094 0.122 0.000 1.024 358 V CA -0.950 61.358 62.300 0.013 0.000 1.105 358 V CB -0.945 30.860 31.823 -0.030 0.000 0.938 358 V HN 0.597 nan 8.190 nan 0.000 0.482 359 F N 4.054 123.926 119.950 -0.131 0.000 2.514 359 F HA 0.258 4.785 4.527 -0.000 0.000 0.309 359 F C 1.348 177.183 175.800 0.057 0.000 1.279 359 F CA -0.584 57.384 58.000 -0.054 0.000 1.304 359 F CB 0.409 39.348 39.000 -0.101 0.000 1.223 359 F HN 0.327 nan 8.300 nan 0.000 0.563 360 K N 0.556 120.817 120.400 -0.232 0.000 2.217 360 K HA 0.327 4.647 4.320 -0.000 0.000 0.202 360 K C 0.529 176.862 176.600 -0.445 0.000 1.051 360 K CA 0.672 56.818 56.287 -0.235 0.000 0.952 360 K CB -0.235 32.217 32.500 -0.081 0.000 0.736 360 K HN 0.982 nan 8.250 nan 0.000 0.453 361 G N -0.291 107.725 108.800 -1.307 0.000 2.347 361 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.477 361 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.477 361 G C -1.722 172.711 174.900 -0.778 0.000 1.349 361 G CA -1.127 43.189 45.100 -1.306 0.000 1.000 361 G HN 0.013 nan 8.290 nan 0.000 0.605 362 Y N 0.275 120.472 120.300 -0.172 0.000 2.377 362 Y HA 0.366 4.916 4.550 -0.000 0.000 0.330 362 Y C 1.170 177.126 175.900 0.093 0.000 1.108 362 Y CA -0.273 57.891 58.100 0.108 0.000 1.308 362 Y CB 0.826 39.368 38.460 0.137 0.000 1.216 362 Y HN 0.562 nan 8.280 nan 0.000 0.518 363 W N 5.887 127.261 121.300 0.125 0.000 2.397 363 W HA -0.037 4.623 4.660 -0.000 0.000 0.327 363 W C -0.065 176.496 176.519 0.069 0.000 1.421 363 W CA 0.027 57.402 57.345 0.050 0.000 1.288 363 W CB 0.074 29.540 29.460 0.010 0.000 1.312 363 W HN 0.841 nan 8.180 nan 0.000 0.559 364 N N 3.772 122.184 118.700 -0.479 0.000 2.699 364 N HA -0.318 4.422 4.740 -0.000 0.000 0.256 364 N C -0.595 174.867 175.510 -0.080 0.000 0.993 364 N CA 0.437 53.287 53.050 -0.334 0.000 0.759 364 N CB -0.895 37.374 38.487 -0.364 0.000 0.906 364 N HN 0.314 nan 8.380 nan 0.000 0.541 365 N N -0.563 118.126 118.700 -0.019 0.000 2.732 365 N HA 0.323 5.063 4.740 -0.000 0.000 0.230 365 N C 0.389 175.926 175.510 0.045 0.000 1.487 365 N CA 0.332 53.405 53.050 0.037 0.000 0.765 365 N CB 0.366 38.901 38.487 0.080 0.000 1.384 365 N HN 0.262 nan 8.380 nan 0.000 0.530 366 A N 0.831 123.653 122.820 0.004 0.000 1.972 366 A HA 0.012 4.331 4.320 -0.000 0.000 0.219 366 A C 2.148 179.750 177.584 0.031 0.000 1.169 366 A CA 1.913 53.954 52.037 0.007 0.000 0.635 366 A CB -0.304 18.689 19.000 -0.011 0.000 0.810 366 A HN 0.534 nan 8.150 nan 0.000 0.446 367 A N -0.023 122.813 122.820 0.027 0.000 1.877 367 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 367 A C 2.518 180.141 177.584 0.065 0.000 1.186 367 A CA 2.106 54.162 52.037 0.032 0.000 0.620 367 A CB -1.051 17.951 19.000 0.003 0.000 0.822 367 A HN 1.057 nan 8.150 nan 0.000 0.443 368 A N -1.146 121.713 122.820 0.064 0.000 1.930 368 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 368 A C 2.293 180.038 177.584 0.268 0.000 1.175 368 A CA 2.239 54.339 52.037 0.104 0.000 0.627 368 A CB -1.202 17.735 19.000 -0.105 0.000 0.815 368 A HN 0.437 nan 8.150 nan 0.000 0.443 369 T N -0.514 114.166 114.554 0.209 0.000 2.708 369 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 369 T C 2.092 176.709 174.700 -0.139 0.000 1.037 369 T CA 1.513 63.570 62.100 -0.071 0.000 1.146 369 T CB -0.247 68.527 68.868 -0.156 0.000 0.865 369 T HN 0.595 nan 8.240 nan 0.000 0.435 370 Q N -0.163 119.656 119.800 0.032 0.000 2.084 370 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 370 Q C 2.250 178.332 176.000 0.137 0.000 0.978 370 Q CA 1.699 57.562 55.803 0.100 0.000 0.844 370 Q CB -0.155 28.641 28.738 0.096 0.000 0.898 370 Q HN 0.631 nan 8.270 nan 0.000 0.426 371 H N -0.129 118.962 119.070 0.035 0.000 2.353 371 H HA -0.031 4.525 4.556 -0.000 0.000 0.300 371 H C 1.728 177.069 175.328 0.023 0.000 1.090 371 H CA 1.893 57.948 56.048 0.012 0.000 1.327 371 H CB -0.183 29.580 29.762 0.002 0.000 1.383 371 H HN 0.354 nan 8.280 nan 0.000 0.508 372 A N -0.103 122.754 122.820 0.061 0.000 1.908 372 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 372 A C 1.309 179.116 177.584 0.370 0.000 1.181 372 A CA 1.462 53.572 52.037 0.122 0.000 0.627 372 A CB -0.596 18.510 19.000 0.176 0.000 0.818 372 A HN 0.424 nan 8.150 nan 0.000 0.445 373 F N 0.364 120.460 119.950 0.244 0.000 2.641 373 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 373 F C 1.150 177.077 175.800 0.211 0.000 1.098 373 F CA -0.910 57.245 58.000 0.257 0.000 1.318 373 F CB -0.566 38.542 39.000 0.180 0.000 1.035 373 F HN 0.287 nan 8.300 nan 0.000 0.551 374 R N 1.162 121.839 120.500 0.294 0.000 2.570 374 R HA -0.033 4.307 4.340 -0.000 0.000 0.277 374 R C 0.350 176.837 176.300 0.312 0.000 1.039 374 R CA 0.249 56.464 56.100 0.192 0.000 1.065 374 R CB -0.013 30.288 30.300 0.002 0.000 0.964 374 R HN 0.302 nan 8.270 nan 0.000 0.428 375 N N 1.607 120.447 118.700 0.234 0.000 2.714 375 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 375 N C 0.579 176.226 175.510 0.227 0.000 1.117 375 N CA 1.421 54.615 53.050 0.240 0.000 0.719 375 N CB -1.198 37.462 38.487 0.290 0.000 1.081 375 N HN 1.089 nan 8.380 nan 0.000 0.557 376 G N -1.573 107.320 108.800 0.155 0.000 2.179 376 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 376 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 376 G C -0.262 174.558 174.900 -0.132 0.000 1.010 376 G CA 0.698 45.786 45.100 -0.020 0.000 0.736 376 G HN 0.480 nan 8.290 nan 0.000 0.513 377 W N -1.118 120.259 121.300 0.128 0.000 2.819 377 W HA 0.634 5.294 4.660 -0.000 0.000 0.337 377 W C 0.341 176.989 176.519 0.215 0.000 1.077 377 W CA -1.214 56.177 57.345 0.076 0.000 1.226 377 W CB 1.114 30.533 29.460 -0.068 0.000 1.419 377 W HN 0.310 nan 8.180 nan 0.000 0.502 378 H N 1.545 120.863 119.070 0.412 0.000 2.580 378 H HA 0.311 4.867 4.556 -0.000 0.000 0.322 378 H C -0.952 174.563 175.328 0.311 0.000 1.082 378 H CA 0.076 56.430 56.048 0.510 0.000 1.383 378 H CB 0.560 30.601 29.762 0.465 0.000 1.450 378 H HN 0.352 nan 8.280 nan 0.000 0.505 379 H N 2.617 121.433 119.070 -0.423 0.000 2.504 379 H HA 0.150 4.706 4.556 -0.000 0.000 0.322 379 H C 1.123 176.189 175.328 -0.438 0.000 1.055 379 H CA 0.210 56.074 56.048 -0.307 0.000 1.231 379 H CB 1.619 31.285 29.762 -0.159 0.000 1.417 379 H HN 0.865 nan 8.280 nan 0.000 0.472 380 T N -0.253 114.255 114.554 -0.078 0.000 2.985 380 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 380 T C 1.854 176.659 174.700 0.175 0.000 1.076 380 T CA 0.598 62.778 62.100 0.133 0.000 1.135 380 T CB -0.130 68.955 68.868 0.362 0.000 0.890 380 T HN 0.846 nan 8.240 nan 0.000 0.480 381 G N 1.156 110.036 108.800 0.133 0.000 2.179 381 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.260 381 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.260 381 G C -0.398 174.573 174.900 0.118 0.000 0.977 381 G CA 0.160 45.339 45.100 0.130 0.000 0.641 381 G HN 0.618 nan 8.290 nan 0.000 0.533 382 D N 0.520 120.991 120.400 0.118 0.000 2.252 382 D HA 0.611 5.251 4.640 -0.000 0.000 0.245 382 D C 0.660 176.892 176.300 -0.113 0.000 1.009 382 D CA -0.405 53.621 54.000 0.044 0.000 0.870 382 D CB 1.150 42.073 40.800 0.206 0.000 1.251 382 D HN -0.007 nan 8.370 nan 0.000 0.460 383 M N 0.843 120.296 119.600 -0.244 0.000 2.409 383 M HA 0.646 5.125 4.480 -0.000 0.000 0.329 383 M C 0.594 176.685 176.300 -0.347 0.000 1.180 383 M CA -0.519 54.635 55.300 -0.243 0.000 1.053 383 M CB 1.175 33.653 32.600 -0.203 0.000 1.586 383 M HN 0.568 nan 8.290 nan 0.000 0.461 384 G N 1.695 110.349 108.800 -0.243 0.000 2.441 384 G HA2 0.665 4.625 3.960 -0.000 0.000 0.294 384 G HA3 0.665 4.625 3.960 -0.000 0.000 0.294 384 G C -1.819 172.992 174.900 -0.148 0.000 1.393 384 G CA -1.028 43.934 45.100 -0.230 0.000 0.796 384 G HN 0.819 nan 8.290 nan 0.000 0.494 385 R N -1.243 119.191 120.500 -0.110 0.000 2.771 385 R HA 0.784 5.124 4.340 -0.000 0.000 0.274 385 R C -1.616 174.667 176.300 -0.029 0.000 0.987 385 R CA -0.930 55.154 56.100 -0.027 0.000 0.908 385 R CB 1.748 32.051 30.300 0.006 0.000 1.213 385 R HN 0.277 nan 8.270 nan 0.000 0.468 386 F N 1.520 121.539 119.950 0.116 0.000 2.399 386 F HA 0.224 4.751 4.527 -0.000 0.000 0.334 386 F C 0.615 176.526 175.800 0.184 0.000 1.097 386 F CA -0.085 58.017 58.000 0.170 0.000 1.076 386 F CB 1.358 40.413 39.000 0.091 0.000 1.162 386 F HN 0.725 nan 8.300 nan 0.000 0.495 387 D N 1.565 122.254 120.400 0.481 0.000 2.478 387 D HA 0.307 4.947 4.640 -0.000 0.000 0.269 387 D C 0.827 177.294 176.300 0.278 0.000 1.232 387 D CA -0.422 53.776 54.000 0.330 0.000 1.059 387 D CB 0.430 41.458 40.800 0.379 0.000 1.104 387 D HN 0.483 nan 8.370 nan 0.000 0.566 388 A N -0.577 122.358 122.820 0.191 0.000 2.119 388 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 388 A C 1.130 178.802 177.584 0.147 0.000 1.153 388 A CA 1.060 53.179 52.037 0.136 0.000 0.692 388 A CB -0.455 18.599 19.000 0.090 0.000 0.799 388 A HN 0.495 nan 8.150 nan 0.000 0.458 389 D N -1.184 119.354 120.400 0.230 0.000 2.339 389 D HA 0.280 4.920 4.640 -0.000 0.000 0.217 389 D C 1.255 177.647 176.300 0.152 0.000 1.050 389 D CA 0.980 55.119 54.000 0.231 0.000 0.856 389 D CB 0.110 41.144 40.800 0.389 0.000 0.922 389 D HN 0.530 nan 8.370 nan 0.000 0.518 390 G N 0.535 109.464 108.800 0.214 0.000 2.137 390 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.237 390 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.237 390 G C -0.257 174.825 174.900 0.304 0.000 1.002 390 G CA -0.413 44.806 45.100 0.198 0.000 0.702 390 G HN 0.299 nan 8.290 nan 0.000 0.515 391 Y N -1.055 119.442 120.300 0.328 0.000 2.304 391 Y HA 0.566 5.116 4.550 -0.000 0.000 0.328 391 Y C 0.703 176.603 175.900 0.001 0.000 1.123 391 Y CA -0.823 57.353 58.100 0.128 0.000 1.218 391 Y CB 1.292 39.734 38.460 -0.029 0.000 1.207 391 Y HN 0.256 nan 8.280 nan 0.000 0.495 392 L N 4.389 125.525 121.223 -0.144 0.000 2.312 392 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 392 L C -1.542 175.091 176.870 -0.395 0.000 1.070 392 L CA -0.404 54.148 54.840 -0.481 0.000 0.805 392 L CB 0.022 41.734 42.059 -0.579 0.000 1.174 392 L HN 0.393 nan 8.230 nan 0.000 0.434 393 F N 4.850 124.694 119.950 -0.176 0.000 2.449 393 F HA 0.302 4.829 4.527 -0.000 0.000 0.342 393 F C -0.557 175.193 175.800 -0.083 0.000 1.127 393 F CA -0.428 57.535 58.000 -0.061 0.000 0.975 393 F CB 1.048 40.021 39.000 -0.045 0.000 1.146 393 F HN 0.399 nan 8.300 nan 0.000 0.444 394 Y N 2.958 123.249 120.300 -0.015 0.000 2.442 394 Y HA 0.446 4.996 4.550 -0.000 0.000 0.330 394 Y C 0.242 176.141 175.900 -0.002 0.000 1.129 394 Y CA -0.426 57.626 58.100 -0.079 0.000 1.365 394 Y CB 1.063 39.498 38.460 -0.042 0.000 1.233 394 Y HN 0.646 nan 8.280 nan 0.000 0.529 395 A N 5.010 127.472 122.820 -0.598 0.000 2.705 395 A HA 0.618 4.938 4.320 -0.000 0.000 0.294 395 A C 0.583 177.884 177.584 -0.472 0.000 1.039 395 A CA 0.197 52.009 52.037 -0.375 0.000 1.005 395 A CB -0.793 18.082 19.000 -0.209 0.000 1.192 395 A HN 1.633 nan 8.150 nan 0.000 0.513 396 G N -0.216 108.090 108.800 -0.823 0.000 2.685 396 G HA2 0.019 3.979 3.960 -0.000 0.000 0.387 396 G HA3 0.019 3.979 3.960 -0.000 0.000 0.387 396 G C -0.322 174.398 174.900 -0.300 0.000 1.324 396 G CA -0.158 44.717 45.100 -0.375 0.000 0.878 396 G HN 0.822 nan 8.290 nan 0.000 0.527 397 R N 0.000 120.479 120.500 -0.036 0.000 2.786 397 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 397 R CA 0.000 56.121 56.100 0.035 0.000 0.921 397 R CB 0.000 30.366 30.300 0.109 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535