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 3dva_1_D DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.064 52.037 0.044 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 Q N 1.264 121.085 119.800 0.035 0.000 2.262 2 Q HA 0.374 4.713 4.340 -0.002 0.000 0.272 2 Q C -0.444 175.567 176.000 0.019 0.000 1.076 2 Q CA 0.942 56.763 55.803 0.030 0.000 0.905 2 Q CB 0.193 28.946 28.738 0.026 0.000 1.182 2 Q HN 0.658 nan 8.270 nan 0.000 0.390 3 M N 1.027 120.633 119.600 0.009 0.000 2.572 3 M HA 0.340 4.819 4.480 -0.002 0.000 0.299 3 M C 0.306 176.564 176.300 -0.070 0.000 1.205 3 M CA -0.883 54.411 55.300 -0.009 0.000 0.876 3 M CB 2.221 34.832 32.600 0.017 0.000 1.728 3 M HN 0.478 nan 8.290 nan 0.000 0.458 4 T N -1.922 112.585 114.554 -0.078 0.000 2.770 4 T HA 0.341 4.690 4.350 -0.002 0.000 0.281 4 T C 0.883 175.517 174.700 -0.110 0.000 0.981 4 T CA -0.729 61.284 62.100 -0.145 0.000 0.955 4 T CB 1.081 69.902 68.868 -0.078 0.000 1.060 4 T HN 0.858 nan 8.240 nan 0.000 0.531 5 M N 0.167 119.692 119.600 -0.124 0.000 2.175 5 M HA -0.033 4.446 4.480 -0.002 0.000 0.264 5 M C 2.128 178.490 176.300 0.104 0.000 1.063 5 M CA 1.346 56.636 55.300 -0.018 0.000 1.119 5 M CB -0.368 32.215 32.600 -0.028 0.000 1.377 5 M HN 0.600 nan 8.290 nan 0.000 0.415 6 V N 0.371 120.376 119.914 0.151 0.000 2.427 6 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 6 V C 1.907 178.021 176.094 0.032 0.000 1.051 6 V CA 1.925 64.294 62.300 0.113 0.000 1.048 6 V CB -0.385 31.402 31.823 -0.059 0.000 0.666 6 V HN 0.605 nan 8.190 nan 0.000 0.456 7 Q N -0.131 119.678 119.800 0.015 0.000 2.084 7 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 7 Q C 2.361 178.368 176.000 0.012 0.000 0.978 7 Q CA 1.752 57.558 55.803 0.006 0.000 0.844 7 Q CB -0.387 28.351 28.738 0.001 0.000 0.898 7 Q HN 0.747 nan 8.270 nan 0.000 0.426 8 A N 0.653 123.485 122.820 0.020 0.000 1.969 8 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 8 A C 1.973 179.556 177.584 -0.002 0.000 1.169 8 A CA 0.909 52.958 52.037 0.019 0.000 0.635 8 A CB -0.450 18.573 19.000 0.038 0.000 0.810 8 A HN 0.278 nan 8.150 nan 0.000 0.445 9 I N -0.667 119.919 120.570 0.025 0.000 2.233 9 I HA -0.188 3.981 4.170 -0.002 0.000 0.243 9 I C 2.540 178.635 176.117 -0.035 0.000 1.093 9 I CA 1.674 62.978 61.300 0.007 0.000 1.380 9 I CB -0.627 37.435 38.000 0.103 0.000 1.067 9 I HN 0.229 nan 8.210 nan 0.000 0.413 10 T N -0.234 114.312 114.554 -0.014 0.000 2.720 10 T HA -0.246 4.102 4.350 -0.002 0.000 0.268 10 T C 1.531 176.222 174.700 -0.015 0.000 1.037 10 T CA 1.947 64.037 62.100 -0.017 0.000 1.144 10 T CB -0.378 68.486 68.868 -0.005 0.000 0.864 10 T HN 0.372 nan 8.240 nan 0.000 0.444 11 D N 1.057 121.449 120.400 -0.013 0.000 2.117 11 D HA 0.001 4.640 4.640 -0.002 0.000 0.198 11 D C 2.218 178.491 176.300 -0.045 0.000 0.982 11 D CA 1.116 55.111 54.000 -0.009 0.000 0.828 11 D CB -0.303 40.498 40.800 0.002 0.000 0.967 11 D HN 0.340 nan 8.370 nan 0.000 0.464 12 A N 0.010 122.775 122.820 -0.091 0.000 1.933 12 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 12 A C 2.373 179.866 177.584 -0.152 0.000 1.175 12 A CA 0.984 52.929 52.037 -0.154 0.000 0.628 12 A CB -0.748 18.124 19.000 -0.213 0.000 0.814 12 A HN 0.364 nan 8.150 nan 0.000 0.444 13 L N -1.150 119.992 121.223 -0.135 0.000 2.093 13 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 13 L C 2.760 179.545 176.870 -0.142 0.000 1.085 13 L CA 1.614 56.365 54.840 -0.149 0.000 0.755 13 L CB -0.446 41.536 42.059 -0.128 0.000 0.904 13 L HN 0.478 nan 8.230 nan 0.000 0.435 14 R N 0.550 121.018 120.500 -0.053 0.000 2.096 14 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 14 R C 2.270 178.579 176.300 0.015 0.000 1.127 14 R CA 1.280 57.408 56.100 0.048 0.000 0.968 14 R CB -0.021 30.378 30.300 0.164 0.000 0.861 14 R HN 0.191 nan 8.270 nan 0.000 0.440 15 I N 1.543 122.098 120.570 -0.024 0.000 2.226 15 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 15 I C 2.070 178.145 176.117 -0.070 0.000 1.100 15 I CA 1.433 62.716 61.300 -0.029 0.000 1.374 15 I CB -1.046 36.917 38.000 -0.062 0.000 1.057 15 I HN 0.259 nan 8.210 nan 0.000 0.413 16 E N 0.624 120.749 120.200 -0.126 0.000 2.107 16 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 16 E C 2.449 178.938 176.600 -0.184 0.000 0.982 16 E CA 0.700 57.017 56.400 -0.139 0.000 0.809 16 E CB -0.288 29.322 29.700 -0.151 0.000 0.756 16 E HN 0.454 nan 8.360 nan 0.000 0.459 17 L N 0.740 121.760 121.223 -0.339 0.000 2.046 17 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 17 L C 2.551 179.177 176.870 -0.406 0.000 1.077 17 L CA 1.276 55.747 54.840 -0.615 0.000 0.747 17 L CB -0.335 40.852 42.059 -1.454 0.000 0.896 17 L HN 0.053 nan 8.230 nan 0.000 0.432 18 K N 0.495 120.812 120.400 -0.138 0.000 2.001 18 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 18 K C 1.956 178.600 176.600 0.074 0.000 1.048 18 K CA 1.582 57.979 56.287 0.182 0.000 0.932 18 K CB -0.312 32.332 32.500 0.240 0.000 0.715 18 K HN 0.189 nan 8.250 nan 0.000 0.437 19 N N -0.126 118.583 118.700 0.015 0.000 2.084 19 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 19 N C -0.520 174.990 175.510 0.001 0.000 1.030 19 N CA 1.274 54.328 53.050 0.007 0.000 0.849 19 N CB 0.024 38.502 38.487 -0.014 0.000 1.012 19 N HN 0.194 nan 8.380 nan 0.000 0.423 20 D N -0.237 120.151 120.400 -0.019 0.000 2.469 20 D HA 0.251 4.890 4.640 -0.002 0.000 0.251 20 D C -1.973 174.328 176.300 0.002 0.000 1.173 20 D CA -2.186 51.810 54.000 -0.008 0.000 0.882 20 D CB 1.773 42.565 40.800 -0.014 0.000 1.129 20 D HN 0.079 nan 8.370 nan 0.000 0.549 21 P HA -0.072 nan 4.420 nan 0.000 0.228 21 P C 0.665 178.033 177.300 0.113 0.000 1.151 21 P CA 0.465 63.604 63.100 0.064 0.000 0.770 21 P CB 0.538 32.277 31.700 0.065 0.000 0.786 22 N N -0.322 118.429 118.700 0.086 0.000 2.457 22 N HA -0.011 4.728 4.740 -0.002 0.000 0.180 22 N C 0.411 176.074 175.510 0.255 0.000 1.050 22 N CA 0.284 53.431 53.050 0.162 0.000 0.906 22 N CB -0.343 38.153 38.487 0.015 0.000 0.968 22 N HN 0.055 nan 8.380 nan 0.000 0.445 23 V N 2.659 122.642 119.914 0.115 0.000 2.485 23 V HA 0.063 4.182 4.120 -0.002 0.000 0.287 23 V C 0.384 176.528 176.094 0.084 0.000 1.022 23 V CA 0.228 62.566 62.300 0.064 0.000 1.067 23 V CB 0.250 32.044 31.823 -0.048 0.000 0.967 23 V HN 0.056 nan 8.190 nan 0.000 0.479 24 L N 6.369 127.668 121.223 0.126 0.000 2.354 24 L HA 0.668 5.007 4.340 -0.002 0.000 0.269 24 L C -0.579 176.346 176.870 0.092 0.000 1.005 24 L CA -0.573 54.376 54.840 0.180 0.000 0.819 24 L CB 2.308 44.549 42.059 0.304 0.000 1.311 24 L HN 0.436 nan 8.230 nan 0.000 0.423 25 I N 3.002 123.595 120.570 0.039 0.000 2.447 25 I HA 0.498 4.667 4.170 -0.002 0.000 0.287 25 I C -1.089 174.872 176.117 -0.259 0.000 1.023 25 I CA -0.468 60.732 61.300 -0.167 0.000 1.083 25 I CB 1.539 39.454 38.000 -0.143 0.000 1.245 25 I HN 0.432 nan 8.210 nan 0.000 0.434 26 F N 3.554 123.215 119.950 -0.483 0.000 2.668 26 F HA 0.981 5.507 4.527 -0.002 0.000 0.309 26 F C -0.157 175.425 175.800 -0.363 0.000 1.117 26 F CA -0.774 56.800 58.000 -0.711 0.000 0.951 26 F CB 1.580 39.725 39.000 -1.424 0.000 1.323 26 F HN 0.639 nan 8.300 nan 0.000 0.451 27 G N 0.591 109.333 108.800 -0.096 0.000 2.343 27 G HA2 0.283 4.242 3.960 -0.002 0.000 0.289 27 G HA3 0.283 4.242 3.960 -0.002 0.000 0.289 27 G C -2.102 172.794 174.900 -0.008 0.000 1.295 27 G CA -1.156 43.920 45.100 -0.040 0.000 0.869 27 G HN 0.850 nan 8.290 nan 0.000 0.522 28 E N 1.543 121.748 120.200 0.008 0.000 2.220 28 E HA 0.341 4.690 4.350 -0.002 0.000 0.272 28 E C -0.497 176.108 176.600 0.008 0.000 1.099 28 E CA 0.300 56.710 56.400 0.017 0.000 0.907 28 E CB 0.297 30.012 29.700 0.026 0.000 1.022 28 E HN 0.446 nan 8.360 nan 0.000 0.428 29 D N 1.906 122.312 120.400 0.009 0.000 2.800 29 D HA -0.164 4.475 4.640 -0.002 0.000 0.232 29 D C 0.782 177.076 176.300 -0.011 0.000 1.137 29 D CA 0.960 54.962 54.000 0.003 0.000 0.718 29 D CB -1.435 39.367 40.800 0.002 0.000 1.084 29 D HN 0.400 nan 8.370 nan 0.000 0.432 30 V N -3.617 116.286 119.914 -0.018 0.000 3.565 30 V HA 0.341 4.459 4.120 -0.002 0.000 0.260 30 V C 1.911 177.997 176.094 -0.013 0.000 1.231 30 V CA 1.480 63.760 62.300 -0.033 0.000 1.100 30 V CB 0.665 32.445 31.823 -0.071 0.000 0.807 30 V HN 0.205 nan 8.190 nan 0.000 0.454 31 G N 1.390 110.197 108.800 0.012 0.000 2.561 31 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.208 31 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.208 31 G C 1.329 176.253 174.900 0.040 0.000 1.510 31 G CA 1.259 46.386 45.100 0.045 0.000 0.941 31 G HN 0.295 nan 8.290 nan 0.000 0.478 32 V N 1.575 121.514 119.914 0.042 0.000 2.332 32 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 32 V C 2.564 178.668 176.094 0.016 0.000 1.055 32 V CA 2.239 64.557 62.300 0.030 0.000 1.038 32 V CB -0.742 31.098 31.823 0.028 0.000 0.651 32 V HN 0.494 nan 8.190 nan 0.000 0.450 33 N N 0.238 118.943 118.700 0.009 0.000 2.331 33 N HA 0.029 4.768 4.740 -0.002 0.000 0.180 33 N C 1.393 176.896 175.510 -0.012 0.000 1.019 33 N CA 1.278 54.326 53.050 -0.004 0.000 0.881 33 N CB 0.186 38.667 38.487 -0.009 0.000 0.972 33 N HN 0.557 nan 8.380 nan 0.000 0.435 34 G N -1.575 107.220 108.800 -0.009 0.000 2.132 34 G HA2 0.008 3.966 3.960 -0.002 0.000 0.234 34 G HA3 0.008 3.966 3.960 -0.002 0.000 0.234 34 G C 0.490 175.371 174.900 -0.033 0.000 0.989 34 G CA 0.419 45.510 45.100 -0.015 0.000 0.676 34 G HN 1.029 nan 8.290 nan 0.000 0.522 35 G N -2.745 106.031 108.800 -0.040 0.000 2.699 35 G HA2 0.132 4.091 3.960 -0.002 0.000 0.686 35 G HA3 0.132 4.091 3.960 -0.002 0.000 0.686 35 G C 0.722 175.560 174.900 -0.104 0.000 1.301 35 G CA -0.021 45.045 45.100 -0.056 0.000 0.816 35 G HN 1.285 nan 8.290 nan 0.000 0.595 36 V N -0.042 119.777 119.914 -0.159 0.000 2.515 36 V HA 0.023 4.142 4.120 -0.002 0.000 0.250 36 V C 1.846 177.563 176.094 -0.628 0.000 1.058 36 V CA 2.535 64.608 62.300 -0.379 0.000 1.064 36 V CB -0.574 30.958 31.823 -0.486 0.000 0.675 36 V HN 0.557 nan 8.190 nan 0.000 0.461 37 F N -0.926 118.930 119.950 -0.157 0.000 2.735 37 F HA 0.465 4.991 4.527 -0.001 0.000 0.304 37 F C 1.167 176.805 175.800 -0.269 0.000 1.119 37 F CA -0.589 57.259 58.000 -0.254 0.000 1.280 37 F CB -0.082 38.608 39.000 -0.517 0.000 0.994 37 F HN -0.123 nan 8.300 nan 0.000 0.520 38 R N -0.431 120.026 120.500 -0.071 0.000 3.758 38 R HA -0.258 4.081 4.340 -0.002 0.000 0.299 38 R C 1.354 177.612 176.300 -0.070 0.000 1.182 38 R CA 0.452 56.514 56.100 -0.062 0.000 0.809 38 R CB -1.819 28.452 30.300 -0.048 0.000 1.249 38 R HN 0.398 nan 8.270 nan 0.000 0.497 39 A N 0.218 122.986 122.820 -0.087 0.000 2.119 39 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 39 A C 1.792 179.351 177.584 -0.041 0.000 1.153 39 A CA 1.644 53.635 52.037 -0.078 0.000 0.692 39 A CB -0.082 18.875 19.000 -0.072 0.000 0.799 39 A HN 0.511 nan 8.150 nan 0.000 0.458 40 T N -2.745 111.788 114.554 -0.035 0.000 3.200 40 T HA 0.308 4.657 4.350 -0.002 0.000 0.284 40 T C 0.104 174.804 174.700 0.000 0.000 1.009 40 T CA 0.026 62.114 62.100 -0.020 0.000 0.907 40 T CB -0.061 68.788 68.868 -0.031 0.000 1.120 40 T HN 0.262 nan 8.240 nan 0.000 0.534 41 E N 1.630 121.827 120.200 -0.006 0.000 2.415 41 E HA 0.409 4.758 4.350 -0.002 0.000 0.263 41 E C 1.544 178.157 176.600 0.021 0.000 0.995 41 E CA 1.382 57.784 56.400 0.003 0.000 0.915 41 E CB -0.244 29.452 29.700 -0.008 0.000 0.951 41 E HN 0.458 nan 8.360 nan 0.000 0.449 42 G N 3.861 112.677 108.800 0.026 0.000 2.267 42 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.257 42 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.257 42 G C 0.971 175.911 174.900 0.067 0.000 0.998 42 G CA 0.490 45.609 45.100 0.032 0.000 0.620 42 G HN 0.501 nan 8.290 nan 0.000 0.529 43 L N -0.013 121.273 121.223 0.104 0.000 2.046 43 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 43 L C 2.850 179.867 176.870 0.245 0.000 1.077 43 L CA 2.114 57.083 54.840 0.214 0.000 0.747 43 L CB -0.493 41.657 42.059 0.152 0.000 0.896 43 L HN 0.490 nan 8.230 nan 0.000 0.432 44 Q N 0.057 119.943 119.800 0.143 0.000 2.079 44 Q HA -0.187 4.152 4.340 -0.002 0.000 0.200 44 Q C 2.328 178.386 176.000 0.097 0.000 0.974 44 Q CA 1.502 57.387 55.803 0.135 0.000 0.840 44 Q CB -0.014 28.783 28.738 0.099 0.000 0.898 44 Q HN 0.510 nan 8.270 nan 0.000 0.430 45 A N 0.893 123.746 122.820 0.054 0.000 1.940 45 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 45 A C 1.855 179.415 177.584 -0.040 0.000 1.176 45 A CA 1.798 53.840 52.037 0.009 0.000 0.631 45 A CB -0.582 18.417 19.000 -0.002 0.000 0.814 45 A HN 0.607 nan 8.150 nan 0.000 0.446 46 E N -1.729 118.421 120.200 -0.084 0.000 2.076 46 E HA -0.066 4.283 4.350 -0.002 0.000 0.190 46 E C 1.243 177.569 176.600 -0.456 0.000 0.979 46 E CA 0.968 57.172 56.400 -0.326 0.000 0.807 46 E CB -0.082 29.311 29.700 -0.512 0.000 0.761 46 E HN 0.618 nan 8.360 nan 0.000 0.454 47 F N -0.155 119.810 119.950 0.025 0.000 2.717 47 F HA 0.367 4.892 4.527 -0.002 0.000 0.295 47 F C 0.890 176.714 175.800 0.040 0.000 1.117 47 F CA 0.522 58.542 58.000 0.033 0.000 1.361 47 F CB 1.289 40.313 39.000 0.040 0.000 1.112 47 F HN 0.141 nan 8.300 nan 0.000 0.594 48 G N 0.872 109.778 108.800 0.176 0.000 2.663 48 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.686 48 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.686 48 G C 0.271 175.253 174.900 0.137 0.000 1.246 48 G CA -0.227 44.945 45.100 0.120 0.000 0.795 48 G HN 0.259 nan 8.290 nan 0.000 0.627 49 E N -0.208 120.051 120.200 0.098 0.000 2.333 49 E HA -0.146 4.203 4.350 -0.002 0.000 0.198 49 E C 2.003 178.656 176.600 0.089 0.000 1.007 49 E CA 1.524 57.990 56.400 0.110 0.000 0.845 49 E CB -0.057 29.679 29.700 0.060 0.000 0.766 49 E HN 0.599 nan 8.360 nan 0.000 0.507 50 D N -0.361 120.066 120.400 0.043 0.000 2.317 50 D HA -0.133 4.506 4.640 -0.002 0.000 0.211 50 D C 1.548 177.885 176.300 0.062 0.000 0.966 50 D CA 0.374 54.355 54.000 -0.032 0.000 0.876 50 D CB 0.054 40.843 40.800 -0.018 0.000 0.927 50 D HN 0.132 nan 8.370 nan 0.000 0.519 51 R N 0.309 120.920 120.500 0.184 0.000 2.191 51 R HA 0.224 4.563 4.340 -0.002 0.000 0.196 51 R C 0.305 176.777 176.300 0.288 0.000 0.991 51 R CA 0.226 56.456 56.100 0.217 0.000 1.075 51 R CB 0.896 31.298 30.300 0.170 0.000 1.040 51 R HN 0.049 nan 8.270 nan 0.000 0.526 52 V N 3.413 123.502 119.914 0.291 0.000 2.376 52 V HA 0.416 4.535 4.120 -0.002 0.000 0.287 52 V C -0.881 175.386 176.094 0.289 0.000 1.015 52 V CA -0.871 61.548 62.300 0.199 0.000 0.834 52 V CB 1.067 32.965 31.823 0.125 0.000 1.001 52 V HN 0.156 nan 8.190 nan 0.000 0.428 53 F N 1.051 121.051 119.950 0.084 0.000 2.645 53 F HA 0.777 5.303 4.527 -0.003 0.000 0.310 53 F C -0.642 175.207 175.800 0.082 0.000 1.102 53 F CA -1.308 56.728 58.000 0.059 0.000 0.952 53 F CB 1.182 40.191 39.000 0.014 0.000 1.326 53 F HN 0.285 nan 8.300 nan 0.000 0.456 54 D N 1.169 121.690 120.400 0.202 0.000 2.283 54 D HA 0.464 5.102 4.640 -0.002 0.000 0.248 54 D C 0.054 176.461 176.300 0.179 0.000 1.072 54 D CA 0.176 54.245 54.000 0.114 0.000 0.929 54 D CB 1.890 42.742 40.800 0.087 0.000 1.182 54 D HN 0.831 nan 8.370 nan 0.000 0.433 55 T N -2.267 112.355 114.554 0.114 0.000 2.926 55 T HA 0.682 5.031 4.350 -0.002 0.000 0.289 55 T C -2.623 172.120 174.700 0.072 0.000 1.054 55 T CA -1.858 60.316 62.100 0.124 0.000 1.015 55 T CB 1.138 70.084 68.868 0.130 0.000 1.167 55 T HN -0.042 nan 8.240 nan 0.000 0.526 56 P HA 0.203 nan 4.420 nan 0.000 0.270 56 P C -0.419 176.895 177.300 0.024 0.000 1.223 56 P CA -0.636 62.483 63.100 0.032 0.000 0.785 56 P CB 0.313 32.027 31.700 0.023 0.000 0.923 57 L N 1.465 122.692 121.223 0.007 0.000 2.415 57 L HA 0.399 4.738 4.340 -0.002 0.000 0.269 57 L C -0.477 176.382 176.870 -0.018 0.000 1.244 57 L CA 0.093 54.927 54.840 -0.011 0.000 1.113 57 L CB -1.221 40.821 42.059 -0.027 0.000 1.352 57 L HN 0.407 nan 8.230 nan 0.000 0.433 58 A N 2.539 125.357 122.820 -0.002 0.000 2.541 58 A HA 0.352 4.671 4.320 -0.002 0.000 0.285 58 A C 0.321 177.917 177.584 0.021 0.000 1.058 58 A CA -0.614 51.423 52.037 0.000 0.000 0.886 58 A CB 0.862 19.865 19.000 0.006 0.000 1.411 58 A HN 0.586 nan 8.150 nan 0.000 0.403 59 E N 0.705 120.916 120.200 0.017 0.000 2.110 59 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 59 E C 2.050 178.677 176.600 0.044 0.000 0.988 59 E CA 1.830 58.254 56.400 0.040 0.000 0.804 59 E CB 0.019 29.749 29.700 0.050 0.000 0.745 59 E HN 0.643 nan 8.360 nan 0.000 0.458 60 S N -0.503 115.217 115.700 0.034 0.000 2.368 60 S HA -0.100 4.369 4.470 -0.002 0.000 0.225 60 S C 2.068 176.692 174.600 0.040 0.000 1.030 60 S CA 1.358 59.578 58.200 0.033 0.000 0.999 60 S CB -0.590 62.625 63.200 0.024 0.000 0.844 60 S HN 0.410 nan 8.310 nan 0.000 0.459 61 G N 1.346 110.169 108.800 0.038 0.000 2.408 61 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.217 61 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.217 61 G C 1.392 176.335 174.900 0.071 0.000 1.150 61 G CA 0.816 45.941 45.100 0.041 0.000 0.776 61 G HN 0.570 nan 8.290 nan 0.000 0.542 62 I N 1.272 121.901 120.570 0.098 0.000 2.286 62 I HA -0.103 4.065 4.170 -0.002 0.000 0.248 62 I C 3.011 179.248 176.117 0.201 0.000 1.115 62 I CA 1.008 62.416 61.300 0.180 0.000 1.392 62 I CB -0.319 37.770 38.000 0.148 0.000 1.065 62 I HN 0.253 nan 8.210 nan 0.000 0.418 63 G N 0.321 109.190 108.800 0.115 0.000 2.402 63 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.216 63 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.216 63 G C 1.716 176.671 174.900 0.092 0.000 1.162 63 G CA 0.733 45.891 45.100 0.096 0.000 0.777 63 G HN 0.485 nan 8.290 nan 0.000 0.539 64 G N 0.648 109.490 108.800 0.069 0.000 2.408 64 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.217 64 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.217 64 G C 1.723 176.649 174.900 0.044 0.000 1.150 64 G CA 0.852 45.979 45.100 0.044 0.000 0.776 64 G HN 0.361 nan 8.290 nan 0.000 0.542 65 L N 1.263 122.521 121.223 0.059 0.000 2.046 65 L HA 0.120 4.459 4.340 -0.002 0.000 0.208 65 L C 3.104 180.004 176.870 0.050 0.000 1.077 65 L CA 2.042 56.884 54.840 0.004 0.000 0.747 65 L CB -0.528 41.500 42.059 -0.052 0.000 0.896 65 L HN 0.232 nan 8.230 nan 0.000 0.432 66 A N -0.466 122.494 122.820 0.233 0.000 1.902 66 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 66 A C 2.249 179.925 177.584 0.154 0.000 1.181 66 A CA 2.040 54.275 52.037 0.331 0.000 0.623 66 A CB -0.823 18.361 19.000 0.308 0.000 0.818 66 A HN 0.488 nan 8.150 nan 0.000 0.443 67 I N -0.392 120.233 120.570 0.092 0.000 2.179 67 I HA -0.188 3.981 4.170 -0.002 0.000 0.242 67 I C 2.749 178.876 176.117 0.016 0.000 1.088 67 I CA 1.148 62.473 61.300 0.041 0.000 1.357 67 I CB -0.728 37.284 38.000 0.021 0.000 1.051 67 I HN 0.389 nan 8.210 nan 0.000 0.409 68 G N 1.165 109.971 108.800 0.010 0.000 2.446 68 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.217 68 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.217 68 G C 1.721 176.636 174.900 0.026 0.000 1.168 68 G CA 0.626 45.721 45.100 -0.008 0.000 0.771 68 G HN 0.265 nan 8.290 nan 0.000 0.551 69 L N 0.667 121.918 121.223 0.046 0.000 2.083 69 L HA -0.043 4.296 4.340 -0.002 0.000 0.209 69 L C 3.404 180.405 176.870 0.217 0.000 1.083 69 L CA 0.956 55.869 54.840 0.121 0.000 0.752 69 L CB -0.395 41.682 42.059 0.031 0.000 0.899 69 L HN 0.304 nan 8.230 nan 0.000 0.433 70 A N 0.110 123.007 122.820 0.128 0.000 1.933 70 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 70 A C 2.208 179.800 177.584 0.013 0.000 1.175 70 A CA 1.333 53.409 52.037 0.065 0.000 0.628 70 A CB -0.681 18.328 19.000 0.015 0.000 0.814 70 A HN 0.394 nan 8.150 nan 0.000 0.444 71 L N -0.845 120.384 121.223 0.010 0.000 2.362 71 L HA -0.111 4.228 4.340 -0.002 0.000 0.219 71 L C 1.690 178.598 176.870 0.062 0.000 1.134 71 L CA 0.635 55.470 54.840 -0.007 0.000 0.807 71 L CB -0.239 41.744 42.059 -0.127 0.000 0.927 71 L HN 0.374 nan 8.230 nan 0.000 0.447 72 Q N -0.271 119.588 119.800 0.098 0.000 2.204 72 Q HA 0.193 4.532 4.340 -0.002 0.000 0.209 72 Q C 1.325 177.310 176.000 -0.025 0.000 0.861 72 Q CA 0.622 56.489 55.803 0.106 0.000 0.971 72 Q CB 1.034 29.902 28.738 0.216 0.000 1.095 72 Q HN 0.497 nan 8.270 nan 0.000 0.486 73 G N 0.393 109.166 108.800 -0.046 0.000 2.195 73 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.246 73 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.246 73 G C 0.026 174.791 174.900 -0.225 0.000 0.984 73 G CA -0.230 44.769 45.100 -0.168 0.000 0.633 73 G HN 0.295 nan 8.290 nan 0.000 0.525 74 F N 0.145 120.104 119.950 0.014 0.000 2.403 74 F HA 0.636 5.162 4.527 -0.001 0.000 0.320 74 F C 1.351 177.170 175.800 0.031 0.000 1.176 74 F CA -0.223 57.796 58.000 0.032 0.000 1.206 74 F CB 0.692 39.724 39.000 0.054 0.000 1.235 74 F HN -0.011 nan 8.300 nan 0.000 0.565 75 R N 2.310 122.965 120.500 0.258 0.000 2.505 75 R HA 0.369 4.707 4.340 -0.002 0.000 0.284 75 R C -2.838 173.545 176.300 0.137 0.000 1.324 75 R CA -1.906 54.278 56.100 0.141 0.000 1.432 75 R CB 0.250 30.599 30.300 0.082 0.000 1.107 75 R HN 0.185 nan 8.270 nan 0.000 0.587 76 P HA 0.002 nan 4.420 nan 0.000 0.271 76 P C -0.788 176.488 177.300 -0.040 0.000 1.220 76 P CA -0.087 63.111 63.100 0.162 0.000 0.768 76 P CB 1.247 33.101 31.700 0.256 0.000 0.848 77 V N 5.706 125.508 119.914 -0.187 0.000 2.320 77 V HA 0.234 4.353 4.120 -0.002 0.000 0.257 77 V C -1.953 173.822 176.094 -0.531 0.000 0.996 77 V CA -1.652 60.481 62.300 -0.278 0.000 0.928 77 V CB 0.722 32.420 31.823 -0.210 0.000 1.169 77 V HN 0.534 nan 8.190 nan 0.000 0.475 78 P HA 0.316 nan 4.420 nan 0.000 0.276 78 P C -0.578 176.473 177.300 -0.414 0.000 1.261 78 P CA -0.222 62.332 63.100 -0.911 0.000 0.800 78 P CB 1.633 32.848 31.700 -0.808 0.000 1.066 79 E N 0.718 120.730 120.200 -0.314 0.000 2.224 79 E HA 0.427 4.775 4.350 -0.002 0.000 0.265 79 E C -1.014 175.555 176.600 -0.052 0.000 0.878 79 E CA -0.727 55.589 56.400 -0.140 0.000 0.759 79 E CB 1.038 30.666 29.700 -0.120 0.000 1.164 79 E HN 0.306 nan 8.360 nan 0.000 0.414 80 I N 4.762 125.343 120.570 0.018 0.000 2.315 80 I HA 0.068 4.237 4.170 -0.002 0.000 0.291 80 I C 1.540 177.716 176.117 0.098 0.000 1.006 80 I CA -0.244 61.113 61.300 0.095 0.000 1.265 80 I CB 1.525 39.608 38.000 0.138 0.000 1.387 80 I HN 0.751 nan 8.210 nan 0.000 0.475 81 Q N 4.756 124.658 119.800 0.170 0.000 2.112 81 Q HA -0.117 4.222 4.340 -0.002 0.000 0.206 81 Q C -0.546 175.292 176.000 -0.270 0.000 0.987 81 Q CA 1.832 57.681 55.803 0.077 0.000 0.858 81 Q CB 0.262 29.180 28.738 0.300 0.000 0.905 81 Q HN 0.542 nan 8.270 nan 0.000 0.420 82 F N -2.421 117.486 119.950 -0.070 0.000 2.581 82 F HA 0.188 4.713 4.527 -0.003 0.000 0.311 82 F C -0.140 175.416 175.800 -0.406 0.000 1.113 82 F CA -0.970 56.788 58.000 -0.403 0.000 0.935 82 F CB 1.088 39.513 39.000 -0.959 0.000 1.232 82 F HN -0.129 nan 8.300 nan 0.000 0.445 83 F N 1.762 121.597 119.950 -0.191 0.000 2.408 83 F HA -0.002 4.524 4.527 -0.002 0.000 0.300 83 F C 2.034 177.638 175.800 -0.325 0.000 1.090 83 F CA 1.703 59.576 58.000 -0.212 0.000 1.427 83 F CB -0.476 38.419 39.000 -0.174 0.000 1.070 83 F HN 0.592 nan 8.300 nan 0.000 0.549 84 G N -0.760 107.788 108.800 -0.419 0.000 2.448 84 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.219 84 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.219 84 G C 1.197 175.855 174.900 -0.405 0.000 1.127 84 G CA 0.510 45.314 45.100 -0.493 0.000 0.766 84 G HN 0.327 nan 8.290 nan 0.000 0.552 85 F N 0.188 120.023 119.950 -0.192 0.000 2.804 85 F HA 0.243 4.770 4.527 0.001 0.000 0.303 85 F C 2.120 177.785 175.800 -0.225 0.000 1.154 85 F CA -1.225 56.693 58.000 -0.136 0.000 1.401 85 F CB -0.589 38.386 39.000 -0.042 0.000 1.106 85 F HN 0.033 nan 8.300 nan 0.000 0.568 86 V N -0.339 119.347 119.914 -0.380 0.000 2.594 86 V HA -0.301 3.818 4.120 -0.002 0.000 0.253 86 V C 2.103 178.033 176.094 -0.272 0.000 1.069 86 V CA 1.805 63.813 62.300 -0.486 0.000 1.082 86 V CB -0.588 30.555 31.823 -1.134 0.000 0.680 86 V HN 0.286 nan 8.190 nan 0.000 0.469 87 Y N 0.750 120.973 120.300 -0.128 0.000 2.315 87 Y HA -0.172 4.376 4.550 -0.003 0.000 0.288 87 Y C 2.399 178.278 175.900 -0.035 0.000 1.154 87 Y CA 1.651 59.707 58.100 -0.073 0.000 1.229 87 Y CB -0.591 37.844 38.460 -0.043 0.000 0.980 87 Y HN 0.382 nan 8.280 nan 0.000 0.540 88 E N -1.075 119.195 120.200 0.118 0.000 2.358 88 E HA -0.021 4.328 4.350 -0.002 0.000 0.195 88 E C 1.312 177.938 176.600 0.043 0.000 1.010 88 E CA 0.515 56.958 56.400 0.073 0.000 0.856 88 E CB 0.159 29.892 29.700 0.056 0.000 0.795 88 E HN 0.192 nan 8.360 nan 0.000 0.504 89 V N 0.482 120.411 119.914 0.025 0.000 3.078 89 V HA 0.100 4.218 4.120 -0.002 0.000 0.344 89 V C 0.778 176.877 176.094 0.008 0.000 1.409 89 V CA 0.005 62.316 62.300 0.018 0.000 1.146 89 V CB 0.003 31.839 31.823 0.022 0.000 1.126 89 V HN 0.183 nan 8.190 nan 0.000 0.513 90 M N -0.017 119.589 119.600 0.010 0.000 2.213 90 M HA -0.106 4.373 4.480 -0.002 0.000 0.263 90 M C 1.716 178.027 176.300 0.018 0.000 1.062 90 M CA 1.994 57.300 55.300 0.010 0.000 1.105 90 M CB -0.803 31.818 32.600 0.034 0.000 1.385 90 M HN 0.557 nan 8.290 nan 0.000 0.417 91 D N 0.000 120.413 120.400 0.021 0.000 2.103 91 D HA -0.073 4.566 4.640 -0.002 0.000 0.199 91 D C 1.865 178.178 176.300 0.021 0.000 0.978 91 D CA 1.402 55.414 54.000 0.020 0.000 0.829 91 D CB 0.235 41.046 40.800 0.019 0.000 0.981 91 D HN 0.138 nan 8.370 nan 0.000 0.464 92 S N -0.534 115.180 115.700 0.024 0.000 2.383 92 S HA -0.112 4.357 4.470 -0.002 0.000 0.229 92 S C 2.034 176.652 174.600 0.031 0.000 1.030 92 S CA 0.762 58.980 58.200 0.029 0.000 1.002 92 S CB -0.195 63.027 63.200 0.035 0.000 0.829 92 S HN 0.334 nan 8.310 nan 0.000 0.467 93 I N 0.258 120.845 120.570 0.029 0.000 2.206 93 I HA -0.137 4.032 4.170 -0.002 0.000 0.239 93 I C 2.127 178.260 176.117 0.027 0.000 1.078 93 I CA 0.919 62.239 61.300 0.032 0.000 1.367 93 I CB -0.356 37.666 38.000 0.036 0.000 1.078 93 I HN 0.358 nan 8.210 nan 0.000 0.413 94 C N 0.433 119.745 119.300 0.021 0.000 2.507 94 C HA 0.154 4.613 4.460 -0.002 0.000 0.280 94 C C 2.651 177.646 174.990 0.009 0.000 1.345 94 C CA 0.487 59.513 59.018 0.013 0.000 1.736 94 C CB -1.209 26.538 27.740 0.011 0.000 2.060 94 C HN 0.634 nan 8.230 nan 0.000 0.498 95 G N -0.637 108.171 108.800 0.014 0.000 2.880 95 G HA2 0.081 4.040 3.960 -0.002 0.000 0.209 95 G HA3 0.081 4.040 3.960 -0.002 0.000 0.209 95 G C 1.503 176.416 174.900 0.022 0.000 1.157 95 G CA 0.542 45.651 45.100 0.014 0.000 0.779 95 G HN 0.490 nan 8.290 nan 0.000 0.539 96 Q N -0.607 119.208 119.800 0.025 0.000 2.164 96 Q HA 0.158 4.497 4.340 -0.002 0.000 0.165 96 Q C 2.523 178.546 176.000 0.038 0.000 0.570 96 Q CA 0.506 56.328 55.803 0.030 0.000 0.759 96 Q CB -0.918 27.834 28.738 0.024 0.000 1.059 96 Q HN 0.508 nan 8.270 nan 0.000 0.464 97 M N 0.362 119.984 119.600 0.037 0.000 2.149 97 M HA 0.083 4.562 4.480 -0.002 0.000 0.261 97 M C 1.901 178.231 176.300 0.051 0.000 1.064 97 M CA 2.238 57.564 55.300 0.044 0.000 1.102 97 M CB -0.524 32.101 32.600 0.042 0.000 1.369 97 M HN 0.091 nan 8.290 nan 0.000 0.408 98 A N 1.104 123.948 122.820 0.039 0.000 2.121 98 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 98 A C 2.069 179.675 177.584 0.038 0.000 1.154 98 A CA 1.241 53.297 52.037 0.032 0.000 0.679 98 A CB -0.499 18.508 19.000 0.012 0.000 0.795 98 A HN 0.726 nan 8.150 nan 0.000 0.458 99 R N -1.042 119.490 120.500 0.054 0.000 2.404 99 R HA 0.275 4.614 4.340 -0.002 0.000 0.237 99 R C 1.168 177.567 176.300 0.165 0.000 0.907 99 R CA -0.215 55.938 56.100 0.089 0.000 1.063 99 R CB 0.060 30.397 30.300 0.061 0.000 1.134 99 R HN 0.312 nan 8.270 nan 0.000 0.529 100 I N 1.802 122.449 120.570 0.128 0.000 2.091 100 I HA -0.331 3.838 4.170 -0.002 0.000 0.239 100 I C 2.572 178.798 176.117 0.181 0.000 1.061 100 I CA 1.722 63.105 61.300 0.138 0.000 1.317 100 I CB -0.831 37.233 38.000 0.107 0.000 1.031 100 I HN 0.214 nan 8.210 nan 0.000 0.401 101 R N -0.130 120.482 120.500 0.186 0.000 2.083 101 R HA -0.262 4.076 4.340 -0.002 0.000 0.237 101 R C 2.614 179.012 176.300 0.164 0.000 1.137 101 R CA 2.022 58.230 56.100 0.179 0.000 0.951 101 R CB -0.621 29.776 30.300 0.163 0.000 0.851 101 R HN 0.369 nan 8.270 nan 0.000 0.434 102 Y N 1.032 121.369 120.300 0.062 0.000 2.145 102 Y HA -0.237 4.312 4.550 -0.002 0.000 0.286 102 Y C 2.494 178.424 175.900 0.049 0.000 1.145 102 Y CA 2.118 60.245 58.100 0.046 0.000 1.148 102 Y CB -0.327 38.155 38.460 0.037 0.000 0.981 102 Y HN -0.002 nan 8.280 nan 0.000 0.507 103 R N -0.167 120.481 120.500 0.246 0.000 2.127 103 R HA -0.141 4.198 4.340 -0.002 0.000 0.238 103 R C 1.352 177.672 176.300 0.033 0.000 1.134 103 R CA 1.925 58.107 56.100 0.137 0.000 0.975 103 R CB -0.479 29.930 30.300 0.182 0.000 0.865 103 R HN 0.544 nan 8.270 nan 0.000 0.447 104 T N -3.822 110.773 114.554 0.069 0.000 3.134 104 T HA 0.248 4.597 4.350 -0.002 0.000 0.260 104 T C 0.866 175.572 174.700 0.010 0.000 1.027 104 T CA 0.174 62.323 62.100 0.081 0.000 0.913 104 T CB 0.864 69.867 68.868 0.226 0.000 1.046 104 T HN 0.339 nan 8.240 nan 0.000 0.553 105 G N 0.925 109.694 108.800 -0.052 0.000 2.341 105 G HA2 0.084 4.043 3.960 -0.002 0.000 0.292 105 G HA3 0.084 4.043 3.960 -0.002 0.000 0.292 105 G C 1.156 176.038 174.900 -0.030 0.000 1.021 105 G CA 0.439 45.496 45.100 -0.072 0.000 0.905 105 G HN 1.809 nan 8.290 nan 0.000 0.508 106 G N -0.944 107.863 108.800 0.010 0.000 2.195 106 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.246 106 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.246 106 G C 1.244 176.140 174.900 -0.006 0.000 0.984 106 G CA 1.284 46.391 45.100 0.012 0.000 0.633 106 G HN 1.448 nan 8.290 nan 0.000 0.525 107 R N -0.075 120.399 120.500 -0.044 0.000 2.096 107 R HA 0.143 4.482 4.340 -0.002 0.000 0.235 107 R C 0.469 176.582 176.300 -0.312 0.000 1.127 107 R CA 1.369 57.351 56.100 -0.195 0.000 0.968 107 R CB -0.319 29.840 30.300 -0.235 0.000 0.861 107 R HN 0.486 nan 8.270 nan 0.000 0.440 108 Y N -1.144 119.210 120.300 0.091 0.000 2.570 108 Y HA 0.392 4.941 4.550 -0.001 0.000 0.345 108 Y C -0.263 175.745 175.900 0.179 0.000 1.014 108 Y CA -0.910 57.256 58.100 0.110 0.000 1.063 108 Y CB 1.808 40.297 38.460 0.047 0.000 1.272 108 Y HN 0.266 nan 8.280 nan 0.000 0.477 109 H N -1.144 118.052 119.070 0.210 0.000 2.990 109 H HA 0.724 5.279 4.556 -0.001 0.000 0.343 109 H C -1.514 173.882 175.328 0.115 0.000 1.270 109 H CA -1.349 54.776 56.048 0.128 0.000 1.118 109 H CB 1.439 31.250 29.762 0.081 0.000 1.861 109 H HN 0.380 nan 8.280 nan 0.000 0.544 110 M N 2.390 122.047 119.600 0.096 0.000 2.182 110 M HA 0.221 4.700 4.480 -0.002 0.000 0.285 110 M C -2.714 173.631 176.300 0.074 0.000 0.956 110 M CA -2.027 53.291 55.300 0.030 0.000 0.878 110 M CB 1.299 33.932 32.600 0.055 0.000 1.373 110 M HN 0.524 nan 8.290 nan 0.000 0.393 111 P HA 0.265 nan 4.420 nan 0.000 0.226 111 P C -0.489 176.843 177.300 0.052 0.000 1.783 111 P CA 0.274 63.432 63.100 0.097 0.000 0.980 111 P CB -0.429 31.345 31.700 0.123 0.000 1.967 112 I N 0.685 121.280 120.570 0.041 0.000 2.441 112 I HA 0.303 4.472 4.170 -0.002 0.000 0.295 112 I C 0.305 176.418 176.117 -0.008 0.000 0.994 112 I CA -0.410 60.901 61.300 0.019 0.000 1.144 112 I CB 2.026 40.043 38.000 0.029 0.000 1.314 112 I HN -0.121 nan 8.210 nan 0.000 0.445 113 T N 6.867 121.393 114.554 -0.046 0.000 2.809 113 T HA 0.522 4.871 4.350 -0.002 0.000 0.296 113 T C -0.102 174.549 174.700 -0.082 0.000 1.015 113 T CA -0.304 61.758 62.100 -0.064 0.000 0.954 113 T CB 0.547 69.347 68.868 -0.114 0.000 0.950 113 T HN 0.265 nan 8.240 nan 0.000 0.450 114 I N 3.930 124.478 120.570 -0.036 0.000 2.312 114 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 114 I C 0.729 176.849 176.117 0.005 0.000 1.031 114 I CA -0.550 60.730 61.300 -0.033 0.000 1.293 114 I CB 0.737 38.745 38.000 0.013 0.000 1.403 114 I HN 0.290 nan 8.210 nan 0.000 0.484 115 R N 4.134 124.625 120.500 -0.015 0.000 2.368 115 R HA 0.638 4.977 4.340 -0.002 0.000 0.302 115 R C -0.525 175.795 176.300 0.034 0.000 1.002 115 R CA -0.439 55.694 56.100 0.055 0.000 0.929 115 R CB 1.796 32.112 30.300 0.026 0.000 1.073 115 R HN 0.566 nan 8.270 nan 0.000 0.464 116 S N 3.025 118.741 115.700 0.027 0.000 2.582 116 S HA 0.349 4.818 4.470 -0.002 0.000 0.287 116 S C -2.834 171.759 174.600 -0.012 0.000 1.146 116 S CA -1.252 56.959 58.200 0.018 0.000 0.941 116 S CB 1.564 64.845 63.200 0.135 0.000 1.115 116 S HN 0.349 nan 8.310 nan 0.000 0.458 117 P HA 0.603 nan 4.420 nan 0.000 0.281 117 P C -0.905 176.446 177.300 0.085 0.000 1.249 117 P CA -0.297 62.767 63.100 -0.059 0.000 0.810 117 P CB 0.482 32.068 31.700 -0.190 0.000 1.008 118 F N -1.829 117.969 119.950 -0.254 0.000 3.090 118 F HA 0.799 5.325 4.527 -0.002 0.000 0.324 118 F C -0.376 175.133 175.800 -0.485 0.000 1.189 118 F CA -0.551 57.311 58.000 -0.230 0.000 0.907 118 F CB 0.393 39.285 39.000 -0.180 0.000 1.445 118 F HN 0.779 nan 8.300 nan 0.000 0.500 119 G N -0.167 108.138 108.800 -0.826 0.000 2.719 119 G HA2 0.478 4.437 3.960 -0.002 0.000 0.686 119 G HA3 0.478 4.437 3.960 -0.002 0.000 0.686 119 G C -0.496 174.068 174.900 -0.559 0.000 1.201 119 G CA -0.302 44.059 45.100 -1.232 0.000 0.768 119 G HN 1.865 nan 8.290 nan 0.000 0.629 120 G N -1.136 107.609 108.800 -0.091 0.000 2.795 120 G HA2 0.885 4.844 3.960 -0.002 0.000 0.267 120 G HA3 0.885 4.844 3.960 -0.002 0.000 0.267 120 G C 1.253 176.294 174.900 0.235 0.000 1.362 120 G CA 0.760 45.958 45.100 0.162 0.000 1.048 120 G HN 2.568 nan 8.290 nan 0.000 0.547 121 G N -2.769 106.192 108.800 0.269 0.000 2.159 121 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.227 121 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.227 121 G C 0.676 175.717 174.900 0.235 0.000 0.986 121 G CA 0.877 46.126 45.100 0.248 0.000 0.651 121 G HN 2.007 nan 8.290 nan 0.000 0.523 122 V N -3.925 116.133 119.914 0.241 0.000 3.252 122 V HA 0.522 4.641 4.120 -0.002 0.000 0.320 122 V C 0.865 177.124 176.094 0.275 0.000 1.459 122 V CA 0.499 62.926 62.300 0.212 0.000 1.095 122 V CB -0.707 31.221 31.823 0.174 0.000 0.997 122 V HN 0.801 nan 8.190 nan 0.000 0.469 123 H N 1.530 120.654 119.070 0.090 0.000 2.748 123 H HA -0.125 4.430 4.556 -0.002 0.000 0.322 123 H C 0.774 176.114 175.328 0.021 0.000 1.208 123 H CA 0.936 57.023 56.048 0.066 0.000 1.151 123 H CB -1.968 27.828 29.762 0.057 0.000 1.505 123 H HN 0.956 nan 8.280 nan 0.000 0.429 124 T N -1.009 113.583 114.554 0.062 0.000 2.882 124 T HA 0.535 4.884 4.350 -0.002 0.000 0.287 124 T C -1.575 172.997 174.700 -0.213 0.000 1.014 124 T CA -1.480 60.565 62.100 -0.092 0.000 1.049 124 T CB 2.149 70.951 68.868 -0.111 0.000 1.001 124 T HN 0.122 nan 8.240 nan 0.000 0.525 125 P HA 0.158 nan 4.420 nan 0.000 0.275 125 P C 0.021 177.128 177.300 -0.320 0.000 1.270 125 P CA -0.557 62.314 63.100 -0.380 0.000 0.791 125 P CB 0.324 31.740 31.700 -0.473 0.000 1.089 126 E N 0.040 120.151 120.200 -0.149 0.000 2.481 126 E HA -0.045 4.304 4.350 -0.002 0.000 0.263 126 E C 0.199 176.852 176.600 0.088 0.000 0.992 126 E CA -0.029 56.330 56.400 -0.068 0.000 0.938 126 E CB -0.207 29.454 29.700 -0.066 0.000 0.933 126 E HN 0.361 nan 8.360 nan 0.000 0.453 127 L N 3.112 124.335 121.223 -0.001 0.000 3.843 127 L HA -0.298 4.041 4.340 -0.002 0.000 0.411 127 L C 0.024 176.778 176.870 -0.193 0.000 1.205 127 L CA 0.347 55.163 54.840 -0.038 0.000 0.945 127 L CB -1.509 40.586 42.059 0.060 0.000 1.929 127 L HN 0.714 nan 8.230 nan 0.000 0.934 128 H N -3.000 115.830 119.070 -0.400 0.000 2.594 128 H HA 0.194 4.748 4.556 -0.002 0.000 0.274 128 H C 1.845 176.994 175.328 -0.298 0.000 0.982 128 H CA 1.097 56.835 56.048 -0.516 0.000 1.228 128 H CB 0.480 29.825 29.762 -0.694 0.000 1.447 128 H HN 0.209 nan 8.280 nan 0.000 0.485 129 S N 0.302 115.799 115.700 -0.338 0.000 2.535 129 S HA 0.038 4.507 4.470 -0.002 0.000 0.214 129 S C -0.227 174.048 174.600 -0.542 0.000 0.980 129 S CA -0.152 57.746 58.200 -0.504 0.000 0.907 129 S CB 0.096 62.854 63.200 -0.736 0.000 0.790 129 S HN 0.348 nan 8.310 nan 0.000 0.510 130 D N 2.446 122.561 120.400 -0.474 0.000 2.548 130 D HA 0.068 4.707 4.640 -0.002 0.000 0.231 130 D C -0.252 176.100 176.300 0.087 0.000 1.142 130 D CA 0.751 54.650 54.000 -0.168 0.000 0.866 130 D CB 0.334 41.092 40.800 -0.071 0.000 1.190 130 D HN -0.042 nan 8.370 nan 0.000 0.469 131 S N 1.475 117.301 115.700 0.209 0.000 2.423 131 S HA 0.292 4.761 4.470 -0.002 0.000 0.317 131 S C 0.572 175.258 174.600 0.144 0.000 1.065 131 S CA -0.614 57.721 58.200 0.225 0.000 1.111 131 S CB 0.191 63.585 63.200 0.323 0.000 0.968 131 S HN 0.312 nan 8.310 nan 0.000 0.474 132 L N 2.927 124.222 121.223 0.120 0.000 3.168 132 L HA 0.210 4.549 4.340 -0.002 0.000 0.277 132 L C 2.083 179.057 176.870 0.172 0.000 1.245 132 L CA -0.185 54.727 54.840 0.121 0.000 1.035 132 L CB 0.059 42.100 42.059 -0.029 0.000 1.399 132 L HN 0.550 nan 8.230 nan 0.000 0.580 133 E N 0.817 121.026 120.200 0.014 0.000 2.204 133 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 133 E C 1.766 178.340 176.600 -0.044 0.000 0.990 133 E CA 1.460 57.794 56.400 -0.109 0.000 0.821 133 E CB -0.214 29.299 29.700 -0.312 0.000 0.750 133 E HN 0.387 nan 8.360 nan 0.000 0.477 134 G N 1.380 110.183 108.800 0.006 0.000 2.509 134 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.218 134 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.218 134 G C 1.687 176.601 174.900 0.024 0.000 1.124 134 G CA 0.578 45.685 45.100 0.012 0.000 0.776 134 G HN 0.206 nan 8.290 nan 0.000 0.547 135 L N 0.528 121.779 121.223 0.046 0.000 2.034 135 L HA -0.028 4.311 4.340 -0.002 0.000 0.203 135 L C 3.016 179.906 176.870 0.034 0.000 1.074 135 L CA 1.050 55.917 54.840 0.045 0.000 0.748 135 L CB -0.712 41.376 42.059 0.049 0.000 0.905 135 L HN 0.195 nan 8.230 nan 0.000 0.439 136 V N -2.522 117.425 119.914 0.054 0.000 2.913 136 V HA -0.051 4.068 4.120 -0.002 0.000 0.260 136 V C 2.390 178.482 176.094 -0.003 0.000 1.098 136 V CA 1.287 63.613 62.300 0.042 0.000 1.121 136 V CB -1.211 30.672 31.823 0.100 0.000 0.714 136 V HN 0.329 nan 8.190 nan 0.000 0.487 137 A N -0.273 122.532 122.820 -0.025 0.000 2.119 137 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 137 A C 2.132 179.697 177.584 -0.032 0.000 1.153 137 A CA 1.270 53.277 52.037 -0.049 0.000 0.692 137 A CB -0.417 18.537 19.000 -0.077 0.000 0.799 137 A HN 0.667 nan 8.150 nan 0.000 0.458 138 Q N -1.205 118.585 119.800 -0.016 0.000 2.360 138 Q HA 0.046 4.385 4.340 -0.002 0.000 0.202 138 Q C 0.201 176.191 176.000 -0.017 0.000 0.915 138 Q CA 0.026 55.820 55.803 -0.014 0.000 0.943 138 Q CB 0.296 29.032 28.738 -0.004 0.000 1.064 138 Q HN 0.615 nan 8.270 nan 0.000 0.511 139 Q N 1.912 121.702 119.800 -0.016 0.000 2.368 139 Q HA 0.245 4.584 4.340 -0.002 0.000 0.256 139 Q C -2.571 173.410 176.000 -0.031 0.000 0.980 139 Q CA -2.405 53.385 55.803 -0.022 0.000 0.887 139 Q CB 1.137 29.869 28.738 -0.010 0.000 1.221 139 Q HN -0.149 nan 8.270 nan 0.000 0.458 140 P HA 0.187 nan 4.420 nan 0.000 0.264 140 P C 0.312 177.584 177.300 -0.047 0.000 1.193 140 P CA 0.889 63.957 63.100 -0.053 0.000 0.763 140 P CB 0.922 32.570 31.700 -0.086 0.000 0.810 141 G N 1.661 110.449 108.800 -0.021 0.000 2.211 141 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.201 141 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.201 141 G C -0.296 174.611 174.900 0.012 0.000 0.997 141 G CA -0.502 44.600 45.100 0.002 0.000 0.652 141 G HN 0.445 nan 8.290 nan 0.000 0.500 142 L N 0.234 121.457 121.223 0.000 0.000 2.333 142 L HA 0.718 5.057 4.340 -0.002 0.000 0.269 142 L C -0.020 176.844 176.870 -0.010 0.000 1.010 142 L CA -1.035 53.806 54.840 0.002 0.000 0.818 142 L CB 2.038 44.098 42.059 0.001 0.000 1.306 142 L HN -0.036 nan 8.230 nan 0.000 0.430 143 K N 1.506 121.900 120.400 -0.010 0.000 2.345 143 K HA 0.628 4.947 4.320 -0.002 0.000 0.255 143 K C -1.418 175.158 176.600 -0.040 0.000 0.934 143 K CA -0.667 55.606 56.287 -0.022 0.000 0.801 143 K CB 2.684 35.180 32.500 -0.007 0.000 1.137 143 K HN 0.208 nan 8.250 nan 0.000 0.424 144 V N 3.315 123.183 119.914 -0.077 0.000 2.384 144 V HA 0.360 4.479 4.120 -0.002 0.000 0.287 144 V C -0.450 175.552 176.094 -0.154 0.000 1.020 144 V CA -0.927 61.294 62.300 -0.132 0.000 0.850 144 V CB 1.548 33.265 31.823 -0.176 0.000 0.987 144 V HN 0.448 nan 8.190 nan 0.000 0.436 145 V N 6.303 126.120 119.914 -0.163 0.000 2.495 145 V HA 0.571 4.690 4.120 -0.002 0.000 0.298 145 V C -0.308 175.576 176.094 -0.350 0.000 1.031 145 V CA -0.420 61.774 62.300 -0.178 0.000 0.871 145 V CB 2.016 33.826 31.823 -0.021 0.000 0.988 145 V HN 0.746 nan 8.190 nan 0.000 0.432 146 I N 6.455 126.862 120.570 -0.271 0.000 2.583 146 I HA 0.330 4.499 4.170 -0.002 0.000 0.276 146 I C -2.527 173.520 176.117 -0.117 0.000 1.089 146 I CA -1.533 59.633 61.300 -0.223 0.000 1.103 146 I CB 2.157 40.121 38.000 -0.061 0.000 1.209 146 I HN 0.438 nan 8.210 nan 0.000 0.484 147 P HA 0.172 nan 4.420 nan 0.000 0.274 147 P C 0.367 177.667 177.300 -0.000 0.000 1.237 147 P CA -0.193 62.868 63.100 -0.064 0.000 0.793 147 P CB 1.534 33.194 31.700 -0.067 0.000 0.977 148 S N -1.075 114.663 115.700 0.063 0.000 2.604 148 S HA 0.161 4.630 4.470 -0.002 0.000 0.235 148 S C 0.604 175.308 174.600 0.174 0.000 1.043 148 S CA 0.078 58.327 58.200 0.082 0.000 0.997 148 S CB -0.456 62.792 63.200 0.080 0.000 0.956 148 S HN 0.665 nan 8.310 nan 0.000 0.535 149 T N -1.499 113.167 114.554 0.186 0.000 2.906 149 T HA 0.635 4.984 4.350 -0.002 0.000 0.295 149 T C -2.739 172.041 174.700 0.134 0.000 1.075 149 T CA -1.826 60.426 62.100 0.253 0.000 1.005 149 T CB 1.639 70.702 68.868 0.324 0.000 1.136 149 T HN -0.257 nan 8.240 nan 0.000 0.498 150 P HA -0.080 nan 4.420 nan 0.000 0.215 150 P C 1.068 178.460 177.300 0.154 0.000 1.153 150 P CA 0.879 64.000 63.100 0.034 0.000 0.853 150 P CB -0.165 31.502 31.700 -0.055 0.000 0.788 151 Y N 0.884 121.253 120.300 0.114 0.000 2.181 151 Y HA -0.204 4.345 4.550 -0.002 0.000 0.288 151 Y C 1.867 177.907 175.900 0.234 0.000 1.146 151 Y CA 1.729 59.943 58.100 0.189 0.000 1.164 151 Y CB -0.750 37.785 38.460 0.124 0.000 0.982 151 Y HN -0.123 nan 8.280 nan 0.000 0.515 152 D N 0.252 120.806 120.400 0.257 0.000 2.097 152 D HA -0.187 4.452 4.640 -0.002 0.000 0.195 152 D C 2.330 178.690 176.300 0.100 0.000 0.989 152 D CA 1.498 55.595 54.000 0.161 0.000 0.827 152 D CB -0.697 40.217 40.800 0.190 0.000 0.966 152 D HN 0.484 nan 8.370 nan 0.000 0.456 153 A N 1.380 124.281 122.820 0.135 0.000 1.873 153 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 153 A C 2.107 179.765 177.584 0.123 0.000 1.193 153 A CA 2.306 54.482 52.037 0.232 0.000 0.629 153 A CB -0.636 18.485 19.000 0.202 0.000 0.826 153 A HN 0.227 nan 8.150 nan 0.000 0.447 154 K N -0.875 119.512 120.400 -0.022 0.000 1.991 154 K HA -0.119 4.200 4.320 -0.002 0.000 0.212 154 K C 2.091 178.451 176.600 -0.400 0.000 1.049 154 K CA 1.709 57.875 56.287 -0.201 0.000 0.932 154 K CB -0.694 31.688 32.500 -0.198 0.000 0.717 154 K HN 0.360 nan 8.250 nan 0.000 0.441 155 G N 1.310 109.813 108.800 -0.495 0.000 2.418 155 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 155 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 155 G C 1.548 176.324 174.900 -0.206 0.000 1.158 155 G CA 0.928 45.729 45.100 -0.499 0.000 0.771 155 G HN 0.247 nan 8.290 nan 0.000 0.545 156 L N -0.424 120.767 121.223 -0.052 0.000 2.056 156 L HA -0.001 4.338 4.340 -0.002 0.000 0.207 156 L C 2.675 179.541 176.870 -0.007 0.000 1.078 156 L CA 0.418 55.300 54.840 0.069 0.000 0.749 156 L CB -0.408 41.793 42.059 0.237 0.000 0.901 156 L HN 0.217 nan 8.230 nan 0.000 0.433 157 L N 0.189 121.299 121.223 -0.188 0.000 2.046 157 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 157 L C 2.319 178.958 176.870 -0.385 0.000 1.077 157 L CA 1.751 56.203 54.840 -0.647 0.000 0.747 157 L CB -0.420 41.122 42.059 -0.862 0.000 0.896 157 L HN 0.104 nan 8.230 nan 0.000 0.432 158 I N -1.245 119.145 120.570 -0.301 0.000 2.226 158 I HA -0.314 3.854 4.170 -0.002 0.000 0.245 158 I C 2.396 178.412 176.117 -0.169 0.000 1.100 158 I CA 1.400 62.556 61.300 -0.240 0.000 1.374 158 I CB -0.484 37.353 38.000 -0.272 0.000 1.057 158 I HN 0.222 nan 8.210 nan 0.000 0.413 159 S N 0.690 116.308 115.700 -0.137 0.000 2.368 159 S HA -0.169 4.300 4.470 -0.002 0.000 0.225 159 S C 2.266 176.826 174.600 -0.065 0.000 1.030 159 S CA 1.372 59.527 58.200 -0.074 0.000 0.999 159 S CB -0.344 62.834 63.200 -0.036 0.000 0.844 159 S HN 0.550 nan 8.310 nan 0.000 0.459 160 A N 1.493 124.262 122.820 -0.084 0.000 1.883 160 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 160 A C 2.070 179.601 177.584 -0.089 0.000 1.186 160 A CA 1.309 53.305 52.037 -0.070 0.000 0.624 160 A CB -0.739 18.210 19.000 -0.085 0.000 0.822 160 A HN 0.495 nan 8.150 nan 0.000 0.444 161 I N -1.063 119.423 120.570 -0.140 0.000 2.226 161 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 161 I C 2.735 178.814 176.117 -0.063 0.000 1.100 161 I CA 1.372 62.603 61.300 -0.115 0.000 1.374 161 I CB -0.361 37.547 38.000 -0.153 0.000 1.057 161 I HN 0.298 nan 8.210 nan 0.000 0.413 162 R N 0.304 120.767 120.500 -0.061 0.000 2.148 162 R HA -0.083 4.255 4.340 -0.002 0.000 0.223 162 R C 0.828 177.122 176.300 -0.010 0.000 1.088 162 R CA 0.336 56.417 56.100 -0.033 0.000 0.985 162 R CB -0.359 29.917 30.300 -0.039 0.000 0.880 162 R HN 0.314 nan 8.270 nan 0.000 0.451 163 D N 1.227 121.620 120.400 -0.012 0.000 2.493 163 D HA -0.076 4.563 4.640 -0.002 0.000 0.240 163 D C 0.048 176.368 176.300 0.034 0.000 1.142 163 D CA 0.363 54.367 54.000 0.007 0.000 0.872 163 D CB 0.539 41.341 40.800 0.004 0.000 1.173 163 D HN 0.004 nan 8.370 nan 0.000 0.467 164 N N 3.195 121.924 118.700 0.049 0.000 2.421 164 N HA 0.028 4.766 4.740 -0.002 0.000 0.201 164 N C -0.631 174.976 175.510 0.162 0.000 1.198 164 N CA 0.210 53.330 53.050 0.116 0.000 0.838 164 N CB 0.392 38.912 38.487 0.056 0.000 1.011 164 N HN 0.480 nan 8.380 nan 0.000 0.463 165 D N -0.321 120.137 120.400 0.096 0.000 2.523 165 D HA 0.345 4.984 4.640 -0.002 0.000 0.236 165 D C -2.708 173.629 176.300 0.062 0.000 1.094 165 D CA -1.504 52.550 54.000 0.091 0.000 0.942 165 D CB 2.138 42.978 40.800 0.067 0.000 1.447 165 D HN -0.183 nan 8.370 nan 0.000 0.479 166 P HA 0.101 nan 4.420 nan 0.000 0.267 166 P C -0.685 176.631 177.300 0.025 0.000 1.209 166 P CA -0.055 63.068 63.100 0.038 0.000 0.763 166 P CB 0.625 32.348 31.700 0.039 0.000 0.816 167 V N 5.734 125.659 119.914 0.019 0.000 2.531 167 V HA 0.376 4.495 4.120 -0.002 0.000 0.301 167 V C 0.175 176.283 176.094 0.022 0.000 1.034 167 V CA -0.558 61.754 62.300 0.019 0.000 0.865 167 V CB 1.869 33.707 31.823 0.026 0.000 0.995 167 V HN 0.368 nan 8.190 nan 0.000 0.424 168 I N 4.851 125.423 120.570 0.003 0.000 2.315 168 I HA 0.379 4.548 4.170 -0.002 0.000 0.291 168 I C -0.871 175.227 176.117 -0.032 0.000 1.006 168 I CA -0.206 61.075 61.300 -0.032 0.000 1.265 168 I CB 1.021 38.970 38.000 -0.085 0.000 1.387 168 I HN 0.520 nan 8.210 nan 0.000 0.475 169 F N 7.908 127.752 119.950 -0.177 0.000 2.347 169 F HA 0.493 5.019 4.527 -0.002 0.000 0.366 169 F C -0.667 175.013 175.800 -0.201 0.000 1.107 169 F CA -0.548 57.356 58.000 -0.161 0.000 1.058 169 F CB 0.657 39.591 39.000 -0.111 0.000 1.236 169 F HN 0.225 nan 8.300 nan 0.000 0.456 170 L N 6.022 126.933 121.223 -0.521 0.000 2.264 170 L HA 0.392 4.731 4.340 -0.002 0.000 0.289 170 L C -0.463 176.268 176.870 -0.232 0.000 1.044 170 L CA -0.412 54.170 54.840 -0.431 0.000 0.807 170 L CB 1.153 42.782 42.059 -0.716 0.000 1.192 170 L HN 0.522 nan 8.230 nan 0.000 0.425 171 E N 2.571 122.727 120.200 -0.074 0.000 2.114 171 E HA 0.194 4.542 4.350 -0.002 0.000 0.266 171 E C -0.657 175.695 176.600 -0.414 0.000 0.896 171 E CA -0.637 55.630 56.400 -0.223 0.000 0.750 171 E CB 1.279 30.874 29.700 -0.175 0.000 1.121 171 E HN 0.379 nan 8.360 nan 0.000 0.413 172 H N 4.682 123.393 119.070 -0.598 0.000 2.899 172 H HA 0.047 4.602 4.556 -0.001 0.000 0.303 172 H C 1.041 175.853 175.328 -0.859 0.000 1.042 172 H CA 0.253 55.745 56.048 -0.927 0.000 1.479 172 H CB 0.694 30.015 29.762 -0.736 0.000 1.493 172 H HN 0.679 nan 8.280 nan 0.000 0.534 173 L N 4.128 124.872 121.223 -0.799 0.000 2.043 173 L HA -0.250 4.088 4.340 -0.002 0.000 0.212 173 L C 2.640 179.423 176.870 -0.146 0.000 1.075 173 L CA 1.717 56.259 54.840 -0.497 0.000 0.752 173 L CB -0.270 41.602 42.059 -0.312 0.000 0.891 173 L HN 0.538 nan 8.230 nan 0.000 0.432 174 K N 0.387 120.849 120.400 0.103 0.000 2.288 174 K HA -0.096 4.223 4.320 -0.002 0.000 0.201 174 K C 1.832 178.452 176.600 0.033 0.000 1.048 174 K CA 0.794 57.153 56.287 0.119 0.000 0.956 174 K CB 0.126 32.724 32.500 0.164 0.000 0.746 174 K HN 0.340 nan 8.250 nan 0.000 0.461 175 L N -0.321 120.881 121.223 -0.035 0.000 2.554 175 L HA 0.015 4.354 4.340 -0.002 0.000 0.225 175 L C 1.514 178.364 176.870 -0.033 0.000 1.104 175 L CA -0.130 54.683 54.840 -0.045 0.000 0.866 175 L CB -0.280 41.724 42.059 -0.092 0.000 1.047 175 L HN 0.058 nan 8.230 nan 0.000 0.468 176 Y N 1.531 121.793 120.300 -0.063 0.000 2.069 176 Y HA -0.272 4.276 4.550 -0.002 0.000 0.278 176 Y C 2.045 177.900 175.900 -0.075 0.000 1.175 176 Y CA 1.540 59.591 58.100 -0.083 0.000 1.134 176 Y CB -0.163 38.231 38.460 -0.108 0.000 0.965 176 Y HN 0.111 nan 8.280 nan 0.000 0.498 177 R N -1.182 119.397 120.500 0.131 0.000 2.590 177 R HA 0.151 4.490 4.340 -0.002 0.000 0.410 177 R C 1.616 177.945 176.300 0.047 0.000 1.010 177 R CA 0.672 56.804 56.100 0.054 0.000 1.155 177 R CB 0.249 30.593 30.300 0.073 0.000 1.455 177 R HN 0.226 nan 8.270 nan 0.000 0.567 178 S N 0.640 116.386 115.700 0.076 0.000 2.447 178 S HA -0.037 4.432 4.470 -0.002 0.000 0.233 178 S C 0.512 175.260 174.600 0.248 0.000 1.006 178 S CA 0.443 58.727 58.200 0.140 0.000 0.957 178 S CB -0.421 62.866 63.200 0.145 0.000 0.773 178 S HN 0.357 nan 8.310 nan 0.000 0.507 179 F N -1.349 118.583 119.950 -0.030 0.000 2.807 179 F HA 0.713 5.239 4.527 -0.002 0.000 0.316 179 F C -0.981 174.823 175.800 0.006 0.000 1.162 179 F CA -1.686 56.300 58.000 -0.022 0.000 0.910 179 F CB 0.882 39.852 39.000 -0.050 0.000 1.314 179 F HN -0.263 nan 8.300 nan 0.000 0.454 180 R N 1.147 121.649 120.500 0.003 0.000 2.732 180 R HA 0.649 4.987 4.340 -0.002 0.000 0.278 180 R C -1.410 174.915 176.300 0.042 0.000 0.976 180 R CA -1.043 55.004 56.100 -0.089 0.000 0.963 180 R CB 2.215 32.511 30.300 -0.006 0.000 1.150 180 R HN 0.852 nan 8.270 nan 0.000 0.478 181 Q N 1.127 120.925 119.800 -0.003 0.000 2.418 181 Q HA 0.143 4.482 4.340 -0.002 0.000 0.282 181 Q C -1.532 174.510 176.000 0.070 0.000 1.044 181 Q CA -0.766 55.091 55.803 0.091 0.000 0.813 181 Q CB 2.322 31.147 28.738 0.146 0.000 1.428 181 Q HN 0.442 nan 8.270 nan 0.000 0.402 182 E N 1.551 121.793 120.200 0.069 0.000 2.328 182 E HA 0.265 4.614 4.350 -0.002 0.000 0.265 182 E C -1.630 175.030 176.600 0.101 0.000 1.057 182 E CA 0.153 56.589 56.400 0.059 0.000 0.916 182 E CB 0.660 30.376 29.700 0.027 0.000 0.993 182 E HN 0.309 nan 8.360 nan 0.000 0.446 183 V N 7.871 127.860 119.914 0.125 0.000 2.487 183 V HA 0.389 4.508 4.120 -0.002 0.000 0.298 183 V C -2.179 174.014 176.094 0.165 0.000 1.028 183 V CA -2.194 60.231 62.300 0.208 0.000 0.860 183 V CB 1.747 33.698 31.823 0.214 0.000 0.991 183 V HN 0.745 nan 8.190 nan 0.000 0.427 184 P HA 0.184 nan 4.420 nan 0.000 0.266 184 P C -0.449 176.961 177.300 0.184 0.000 1.195 184 P CA -0.113 63.049 63.100 0.104 0.000 0.768 184 P CB 0.606 32.292 31.700 -0.022 0.000 0.838 185 E N 1.132 121.406 120.200 0.124 0.000 2.345 185 E HA 0.545 4.894 4.350 -0.002 0.000 0.259 185 E C 0.807 177.483 176.600 0.128 0.000 1.117 185 E CA 0.202 56.669 56.400 0.112 0.000 0.913 185 E CB -0.041 29.702 29.700 0.072 0.000 1.057 185 E HN 0.705 nan 8.360 nan 0.000 0.432 186 G N 0.782 109.640 108.800 0.098 0.000 2.828 186 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.463 186 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.463 186 G C -0.808 174.151 174.900 0.100 0.000 1.394 186 G CA -0.244 44.908 45.100 0.086 0.000 0.862 186 G HN 0.683 nan 8.290 nan 0.000 0.540 187 E N -0.507 119.729 120.200 0.060 0.000 2.301 187 E HA 0.699 5.048 4.350 -0.002 0.000 0.275 187 E C -0.136 176.523 176.600 0.099 0.000 1.030 187 E CA -0.376 56.026 56.400 0.004 0.000 0.852 187 E CB 0.999 30.680 29.700 -0.032 0.000 1.060 187 E HN 1.692 nan 8.360 nan 0.000 0.401 188 Y N -0.788 119.491 120.300 -0.034 0.000 2.609 188 Y HA 0.717 5.266 4.550 -0.002 0.000 0.336 188 Y C -1.105 174.758 175.900 -0.061 0.000 1.129 188 Y CA -0.902 57.179 58.100 -0.033 0.000 1.040 188 Y CB 1.255 39.703 38.460 -0.020 0.000 1.310 188 Y HN 0.684 nan 8.280 nan 0.000 0.460 189 T N 0.333 114.950 114.554 0.105 0.000 2.906 189 T HA 0.815 5.164 4.350 -0.002 0.000 0.295 189 T C -1.119 173.639 174.700 0.097 0.000 1.061 189 T CA -0.702 61.397 62.100 -0.002 0.000 1.000 189 T CB 1.878 70.739 68.868 -0.012 0.000 1.103 189 T HN 0.760 nan 8.240 nan 0.000 0.486 190 I N 2.272 122.867 120.570 0.042 0.000 2.436 190 I HA 0.404 4.573 4.170 -0.002 0.000 0.289 190 I C -2.542 173.605 176.117 0.050 0.000 1.010 190 I CA -2.872 58.476 61.300 0.079 0.000 1.098 190 I CB 2.597 40.650 38.000 0.088 0.000 1.266 190 I HN 0.428 nan 8.210 nan 0.000 0.434 191 P HA 0.181 nan 4.420 nan 0.000 0.268 191 P C -0.462 176.859 177.300 0.035 0.000 1.204 191 P CA 0.053 63.175 63.100 0.038 0.000 0.768 191 P CB 0.438 32.161 31.700 0.038 0.000 0.842 192 I N 1.971 122.557 120.570 0.025 0.000 2.529 192 I HA 0.257 4.426 4.170 -0.002 0.000 0.284 192 I C 1.537 177.662 176.117 0.014 0.000 1.082 192 I CA 0.665 61.978 61.300 0.022 0.000 1.406 192 I CB 0.059 38.070 38.000 0.018 0.000 1.405 192 I HN 0.704 nan 8.210 nan 0.000 0.548 193 G N 4.181 112.985 108.800 0.007 0.000 2.157 193 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.239 193 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.239 193 G C 0.000 174.905 174.900 0.008 0.000 0.982 193 G CA -0.230 44.870 45.100 0.000 0.000 0.650 193 G HN 0.561 nan 8.290 nan 0.000 0.527 194 K N 0.911 121.322 120.400 0.020 0.000 2.339 194 K HA 0.801 5.120 4.320 -0.002 0.000 0.264 194 K C 0.420 177.042 176.600 0.037 0.000 0.986 194 K CA 0.282 56.586 56.287 0.029 0.000 0.866 194 K CB 1.055 33.578 32.500 0.039 0.000 1.103 194 K HN 0.707 nan 8.250 nan 0.000 0.441 195 A N 3.267 126.107 122.820 0.032 0.000 2.252 195 A HA 0.607 4.926 4.320 -0.002 0.000 0.305 195 A C -0.698 176.914 177.584 0.047 0.000 1.097 195 A CA -0.326 51.735 52.037 0.040 0.000 0.849 195 A CB 0.342 19.361 19.000 0.032 0.000 1.142 195 A HN 0.894 nan 8.150 nan 0.000 0.499 196 D N -1.086 119.346 120.400 0.052 0.000 2.559 196 D HA 0.476 5.114 4.640 -0.002 0.000 0.250 196 D C -1.128 175.195 176.300 0.037 0.000 1.135 196 D CA -0.462 53.568 54.000 0.049 0.000 0.955 196 D CB 0.839 41.679 40.800 0.067 0.000 1.442 196 D HN 0.319 nan 8.370 nan 0.000 0.471 197 I N 1.345 121.931 120.570 0.026 0.000 2.307 197 I HA 0.160 4.328 4.170 -0.002 0.000 0.289 197 I C 1.159 177.282 176.117 0.010 0.000 1.021 197 I CA -0.754 60.556 61.300 0.016 0.000 1.224 197 I CB 1.417 39.422 38.000 0.008 0.000 1.376 197 I HN 0.109 nan 8.210 nan 0.000 0.470 198 K N 5.010 125.416 120.400 0.010 0.000 2.365 198 K HA 0.152 4.471 4.320 -0.002 0.000 0.197 198 K C 0.540 177.132 176.600 -0.012 0.000 1.042 198 K CA 0.554 56.843 56.287 0.003 0.000 0.987 198 K CB 0.116 32.620 32.500 0.008 0.000 0.779 198 K HN 0.522 nan 8.250 nan 0.000 0.484 199 R N 0.959 121.451 120.500 -0.013 0.000 2.523 199 R HA 0.080 4.419 4.340 -0.002 0.000 0.278 199 R C -1.451 174.841 176.300 -0.014 0.000 1.150 199 R CA -0.243 55.846 56.100 -0.019 0.000 0.987 199 R CB 1.405 31.688 30.300 -0.028 0.000 1.232 199 R HN -0.013 nan 8.270 nan 0.000 0.424 200 E N 2.397 122.588 120.200 -0.014 0.000 2.360 200 E HA 0.428 4.777 4.350 -0.002 0.000 0.269 200 E C -0.774 175.819 176.600 -0.011 0.000 1.022 200 E CA -0.085 56.309 56.400 -0.011 0.000 0.887 200 E CB 1.065 30.759 29.700 -0.011 0.000 0.990 200 E HN 0.733 nan 8.360 nan 0.000 0.426 201 G N 2.518 111.312 108.800 -0.009 0.000 2.692 201 G HA2 0.284 4.243 3.960 -0.002 0.000 0.291 201 G HA3 0.284 4.243 3.960 -0.002 0.000 0.291 201 G C -0.452 174.444 174.900 -0.006 0.000 1.423 201 G CA -0.497 44.598 45.100 -0.009 0.000 0.843 201 G HN 0.582 nan 8.290 nan 0.000 0.486 202 K N -1.493 118.904 120.400 -0.005 0.000 2.502 202 K HA 0.282 4.601 4.320 -0.002 0.000 0.211 202 K C 0.022 176.621 176.600 -0.002 0.000 1.259 202 K CA -0.007 56.278 56.287 -0.003 0.000 0.983 202 K CB 0.885 33.383 32.500 -0.003 0.000 1.054 202 K HN 0.216 nan 8.250 nan 0.000 0.572 203 D N 0.988 121.386 120.400 -0.002 0.000 2.323 203 D HA 0.218 4.857 4.640 -0.002 0.000 0.218 203 D C 0.318 176.617 176.300 -0.000 0.000 0.973 203 D CA 0.512 54.512 54.000 0.000 0.000 0.890 203 D CB 1.032 41.833 40.800 0.001 0.000 1.011 203 D HN 0.225 nan 8.370 nan 0.000 0.499 204 I N -0.103 120.465 120.570 -0.003 0.000 2.827 204 I HA 0.180 4.349 4.170 -0.002 0.000 0.298 204 I C -1.347 174.765 176.117 -0.008 0.000 1.235 204 I CA -0.366 60.931 61.300 -0.006 0.000 1.021 204 I CB 2.448 40.444 38.000 -0.006 0.000 1.259 204 I HN -0.314 nan 8.210 nan 0.000 0.427 205 T N 7.370 121.918 114.554 -0.009 0.000 2.767 205 T HA 0.563 4.912 4.350 -0.002 0.000 0.284 205 T C -0.298 174.396 174.700 -0.009 0.000 0.973 205 T CA -0.171 61.925 62.100 -0.008 0.000 0.996 205 T CB 0.600 69.464 68.868 -0.006 0.000 0.927 205 T HN 0.263 nan 8.240 nan 0.000 0.456 206 I N 4.743 125.308 120.570 -0.008 0.000 2.390 206 I HA 0.405 4.574 4.170 -0.002 0.000 0.283 206 I C -0.242 175.875 176.117 0.000 0.000 1.016 206 I CA -0.634 60.661 61.300 -0.009 0.000 1.151 206 I CB 1.052 39.043 38.000 -0.015 0.000 1.293 206 I HN 0.451 nan 8.210 nan 0.000 0.458 207 I N 5.912 126.487 120.570 0.008 0.000 2.365 207 I HA 0.714 4.883 4.170 -0.002 0.000 0.291 207 I C 0.364 176.504 176.117 0.039 0.000 1.004 207 I CA -0.043 61.275 61.300 0.030 0.000 1.311 207 I CB 1.448 39.470 38.000 0.038 0.000 1.401 207 I HN 0.670 nan 8.210 nan 0.000 0.491 208 A N 5.889 128.747 122.820 0.063 0.000 2.581 208 A HA 0.874 5.193 4.320 -0.002 0.000 0.290 208 A C -1.750 175.920 177.584 0.144 0.000 1.119 208 A CA -0.517 51.544 52.037 0.040 0.000 0.670 208 A CB 1.729 20.706 19.000 -0.038 0.000 1.280 208 A HN 0.727 nan 8.150 nan 0.000 0.425 209 Y N -2.509 117.804 120.300 0.021 0.000 2.638 209 Y HA 0.728 5.277 4.550 -0.002 0.000 0.335 209 Y C 0.606 176.537 175.900 0.052 0.000 1.155 209 Y CA -0.499 57.617 58.100 0.027 0.000 1.046 209 Y CB 0.332 38.803 38.460 0.017 0.000 1.303 209 Y HN 2.523 nan 8.280 nan 0.000 0.460 210 G N 0.964 109.895 108.800 0.219 0.000 2.550 210 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.277 210 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.277 210 G C 0.902 175.740 174.900 -0.102 0.000 1.190 210 G CA 0.965 46.148 45.100 0.138 0.000 0.971 210 G HN 1.892 nan 8.290 nan 0.000 0.559 211 A N -1.211 121.404 122.820 -0.342 0.000 2.168 211 A HA 0.330 4.649 4.320 -0.002 0.000 0.215 211 A C 2.324 179.800 177.584 -0.179 0.000 1.152 211 A CA 2.215 53.986 52.037 -0.444 0.000 0.716 211 A CB -0.302 18.131 19.000 -0.946 0.000 0.794 211 A HN 0.574 nan 8.150 nan 0.000 0.465 212 M N -0.553 118.956 119.600 -0.151 0.000 2.562 212 M HA 0.000 4.479 4.480 -0.002 0.000 0.257 212 M C 1.858 178.115 176.300 -0.071 0.000 1.099 212 M CA 0.724 55.958 55.300 -0.110 0.000 1.099 212 M CB -0.880 31.614 32.600 -0.177 0.000 1.427 212 M HN 0.241 nan 8.290 nan 0.000 0.489 213 V N -0.494 119.391 119.914 -0.049 0.000 2.358 213 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 213 V C 2.389 178.471 176.094 -0.020 0.000 1.047 213 V CA 2.103 64.392 62.300 -0.017 0.000 1.035 213 V CB -1.033 30.799 31.823 0.016 0.000 0.658 213 V HN 0.457 nan 8.190 nan 0.000 0.452 214 H N 0.450 119.456 119.070 -0.107 0.000 2.357 214 H HA -0.114 4.441 4.556 -0.002 0.000 0.301 214 H C 2.259 177.524 175.328 -0.105 0.000 1.082 214 H CA 1.791 57.756 56.048 -0.139 0.000 1.342 214 H CB 0.091 29.746 29.762 -0.179 0.000 1.389 214 H HN 0.324 nan 8.280 nan 0.000 0.511 215 E N 0.049 120.190 120.200 -0.100 0.000 2.110 215 E HA -0.109 4.239 4.350 -0.002 0.000 0.193 215 E C 2.403 178.961 176.600 -0.069 0.000 0.988 215 E CA 1.131 57.488 56.400 -0.070 0.000 0.804 215 E CB -0.206 29.518 29.700 0.040 0.000 0.745 215 E HN 0.460 nan 8.360 nan 0.000 0.458 216 S N 0.897 116.553 115.700 -0.074 0.000 2.406 216 S HA -0.012 4.457 4.470 -0.002 0.000 0.228 216 S C 2.122 176.669 174.600 -0.087 0.000 1.020 216 S CA 0.474 58.640 58.200 -0.057 0.000 0.965 216 S CB -0.077 63.096 63.200 -0.044 0.000 0.798 216 S HN 0.173 nan 8.310 nan 0.000 0.488 217 L N 1.073 122.206 121.223 -0.150 0.000 2.109 217 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 217 L C 2.409 179.148 176.870 -0.217 0.000 1.086 217 L CA 1.096 55.833 54.840 -0.172 0.000 0.760 217 L CB -0.365 41.580 42.059 -0.189 0.000 0.910 217 L HN 0.229 nan 8.230 nan 0.000 0.437 218 K N 0.105 120.308 120.400 -0.330 0.000 2.057 218 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 218 K C 2.254 178.771 176.600 -0.137 0.000 1.049 218 K CA 1.366 57.444 56.287 -0.348 0.000 0.931 218 K CB -0.251 31.891 32.500 -0.596 0.000 0.714 218 K HN 0.262 nan 8.250 nan 0.000 0.440 219 A N 1.683 124.499 122.820 -0.007 0.000 1.877 219 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 219 A C 2.412 180.003 177.584 0.012 0.000 1.186 219 A CA 1.899 53.984 52.037 0.080 0.000 0.620 219 A CB -0.752 18.292 19.000 0.073 0.000 0.822 219 A HN 0.336 nan 8.150 nan 0.000 0.443 220 A N -0.077 122.727 122.820 -0.026 0.000 1.908 220 A HA 0.101 4.419 4.320 -0.002 0.000 0.218 220 A C 2.513 180.075 177.584 -0.035 0.000 1.181 220 A CA 2.291 54.309 52.037 -0.031 0.000 0.627 220 A CB -1.087 17.888 19.000 -0.042 0.000 0.818 220 A HN 1.145 nan 8.150 nan 0.000 0.445 221 A N -0.654 122.130 122.820 -0.059 0.000 1.940 221 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 221 A C 1.955 179.516 177.584 -0.037 0.000 1.176 221 A CA 1.748 53.749 52.037 -0.061 0.000 0.631 221 A CB -0.344 18.597 19.000 -0.098 0.000 0.814 221 A HN 0.496 nan 8.150 nan 0.000 0.446 222 E N -0.114 120.075 120.200 -0.018 0.000 2.112 222 E HA -0.017 4.332 4.350 -0.002 0.000 0.190 222 E C 2.061 178.667 176.600 0.011 0.000 0.979 222 E CA 0.555 56.962 56.400 0.011 0.000 0.814 222 E CB -0.376 29.363 29.700 0.065 0.000 0.762 222 E HN 0.670 nan 8.360 nan 0.000 0.460 223 L N 0.944 122.172 121.223 0.008 0.000 2.083 223 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 223 L C 2.519 179.388 176.870 -0.002 0.000 1.083 223 L CA 1.150 55.992 54.840 0.004 0.000 0.752 223 L CB -0.302 41.758 42.059 0.001 0.000 0.899 223 L HN 0.078 nan 8.230 nan 0.000 0.433 224 E N 0.956 121.151 120.200 -0.008 0.000 2.204 224 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 224 E C 1.891 178.486 176.600 -0.009 0.000 0.990 224 E CA 1.295 57.689 56.400 -0.011 0.000 0.821 224 E CB -0.020 29.669 29.700 -0.017 0.000 0.750 224 E HN 0.297 nan 8.360 nan 0.000 0.477 225 K N 0.013 120.409 120.400 -0.007 0.000 2.442 225 K HA -0.087 4.232 4.320 -0.002 0.000 0.198 225 K C 0.976 177.575 176.600 -0.002 0.000 1.042 225 K CA 1.158 57.442 56.287 -0.005 0.000 0.958 225 K CB 0.063 32.561 32.500 -0.003 0.000 0.766 225 K HN 0.274 nan 8.250 nan 0.000 0.474 226 E N -0.827 119.372 120.200 -0.001 0.000 2.562 226 E HA 0.105 4.453 4.350 -0.002 0.000 0.214 226 E C 0.603 177.203 176.600 -0.001 0.000 0.979 226 E CA 0.157 56.556 56.400 -0.000 0.000 1.002 226 E CB 1.161 30.862 29.700 0.002 0.000 1.048 226 E HN 0.357 nan 8.360 nan 0.000 0.488 227 G N 1.772 110.570 108.800 -0.003 0.000 2.157 227 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.239 227 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.239 227 G C 0.150 175.048 174.900 -0.003 0.000 0.982 227 G CA -0.288 44.810 45.100 -0.003 0.000 0.650 227 G HN 0.171 nan 8.290 nan 0.000 0.527 228 I N 2.039 122.608 120.570 -0.002 0.000 2.322 228 I HA 0.420 4.589 4.170 -0.002 0.000 0.292 228 I C 0.764 176.879 176.117 -0.005 0.000 1.060 228 I CA -0.391 60.908 61.300 -0.002 0.000 1.309 228 I CB 0.861 38.861 38.000 -0.000 0.000 1.415 228 I HN 0.132 nan 8.210 nan 0.000 0.492 229 S N 6.016 121.713 115.700 -0.005 0.000 2.411 229 S HA 0.636 5.105 4.470 -0.002 0.000 0.294 229 S C 0.062 174.657 174.600 -0.008 0.000 1.115 229 S CA -0.554 57.641 58.200 -0.008 0.000 1.071 229 S CB 0.177 63.373 63.200 -0.007 0.000 0.967 229 S HN 0.715 nan 8.310 nan 0.000 0.488 230 A N 4.268 127.081 122.820 -0.011 0.000 2.305 230 A HA 0.576 4.895 4.320 -0.002 0.000 0.322 230 A C -0.172 177.404 177.584 -0.014 0.000 1.187 230 A CA -0.736 51.294 52.037 -0.012 0.000 0.825 230 A CB 0.654 19.645 19.000 -0.014 0.000 1.164 230 A HN 0.853 nan 8.150 nan 0.000 0.498 231 E N 2.385 122.578 120.200 -0.011 0.000 2.081 231 E HA 0.473 4.822 4.350 -0.002 0.000 0.276 231 E C -1.353 175.242 176.600 -0.008 0.000 0.950 231 E CA -0.434 55.961 56.400 -0.009 0.000 0.776 231 E CB 1.009 30.706 29.700 -0.006 0.000 1.094 231 E HN 0.367 nan 8.360 nan 0.000 0.402 232 V N 5.903 125.811 119.914 -0.010 0.000 2.348 232 V HA 0.169 4.288 4.120 -0.002 0.000 0.270 232 V C -0.183 175.913 176.094 0.003 0.000 1.037 232 V CA -0.648 61.647 62.300 -0.008 0.000 0.872 232 V CB 1.155 32.966 31.823 -0.019 0.000 1.002 232 V HN 0.550 nan 8.190 nan 0.000 0.464 233 V N 5.055 124.976 119.914 0.012 0.000 2.347 233 V HA 0.477 4.596 4.120 -0.002 0.000 0.280 233 V C -0.392 175.725 176.094 0.040 0.000 1.021 233 V CA -0.414 61.900 62.300 0.024 0.000 0.847 233 V CB 1.689 33.525 31.823 0.022 0.000 0.990 233 V HN 0.926 nan 8.190 nan 0.000 0.444 234 D N 5.239 125.668 120.400 0.048 0.000 2.316 234 D HA 0.250 4.889 4.640 -0.002 0.000 0.245 234 D C 1.071 177.415 176.300 0.074 0.000 1.171 234 D CA -0.075 53.967 54.000 0.070 0.000 0.856 234 D CB 1.437 42.279 40.800 0.071 0.000 1.090 234 D HN 0.557 nan 8.370 nan 0.000 0.476 235 L N 3.967 125.247 121.223 0.094 0.000 2.079 235 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 235 L C 1.981 178.872 176.870 0.034 0.000 1.081 235 L CA 0.720 55.595 54.840 0.058 0.000 0.752 235 L CB -0.294 41.795 42.059 0.049 0.000 0.896 235 L HN 0.590 nan 8.230 nan 0.000 0.433 236 R N -2.008 118.522 120.500 0.050 0.000 4.163 236 R HA -0.201 4.138 4.340 -0.002 0.000 0.414 236 R C 0.066 176.353 176.300 -0.021 0.000 0.812 236 R CA 1.729 57.846 56.100 0.029 0.000 1.753 236 R CB -1.994 28.336 30.300 0.051 0.000 2.368 236 R HN 0.351 nan 8.270 nan 0.000 0.471 237 T N -0.100 114.430 114.554 -0.040 0.000 2.879 237 T HA 0.408 4.757 4.350 -0.002 0.000 0.290 237 T C 0.875 175.499 174.700 -0.126 0.000 0.993 237 T CA -0.124 61.929 62.100 -0.078 0.000 0.975 237 T CB 2.559 71.402 68.868 -0.041 0.000 0.981 237 T HN 0.131 nan 8.240 nan 0.000 0.439 238 V N 0.237 120.030 119.914 -0.202 0.000 3.660 238 V HA 0.438 4.557 4.120 -0.002 0.000 0.276 238 V C 0.215 176.205 176.094 -0.173 0.000 1.317 238 V CA 0.240 62.383 62.300 -0.261 0.000 1.097 238 V CB -0.150 31.379 31.823 -0.490 0.000 0.863 238 V HN 0.700 nan 8.190 nan 0.000 0.438 239 Q N 1.699 121.423 119.800 -0.127 0.000 2.444 239 Q HA 0.478 4.817 4.340 -0.002 0.000 0.239 239 Q C -3.244 172.721 176.000 -0.059 0.000 0.853 239 Q CA -1.200 54.552 55.803 -0.085 0.000 0.856 239 Q CB 2.777 31.465 28.738 -0.083 0.000 1.413 239 Q HN 0.303 nan 8.270 nan 0.000 0.437 240 P HA 0.229 nan 4.420 nan 0.000 0.281 240 P C -0.502 176.774 177.300 -0.040 0.000 1.249 240 P CA -0.359 62.719 63.100 -0.037 0.000 0.810 240 P CB 1.122 32.809 31.700 -0.021 0.000 1.008 241 L N 1.607 122.806 121.223 -0.039 0.000 2.417 241 L HA 0.160 4.499 4.340 -0.002 0.000 0.268 241 L C 1.105 177.965 176.870 -0.017 0.000 1.158 241 L CA -0.060 54.759 54.840 -0.034 0.000 0.819 241 L CB 0.007 42.047 42.059 -0.031 0.000 1.112 241 L HN 0.351 nan 8.230 nan 0.000 0.458 242 D N 2.403 122.797 120.400 -0.010 0.000 2.483 242 D HA 0.120 4.759 4.640 -0.002 0.000 0.220 242 D C 0.863 177.164 176.300 0.001 0.000 1.173 242 D CA -0.210 53.790 54.000 -0.000 0.000 0.964 242 D CB 0.640 41.444 40.800 0.008 0.000 1.046 242 D HN 0.272 nan 8.370 nan 0.000 0.517 243 I N 2.584 123.154 120.570 -0.001 0.000 2.179 243 I HA -0.241 3.927 4.170 -0.002 0.000 0.242 243 I C 2.144 178.262 176.117 0.002 0.000 1.088 243 I CA 1.264 62.564 61.300 -0.000 0.000 1.357 243 I CB -0.196 37.803 38.000 -0.002 0.000 1.051 243 I HN 0.409 nan 8.210 nan 0.000 0.409 244 E N -0.427 119.775 120.200 0.004 0.000 2.097 244 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 244 E C 2.115 178.719 176.600 0.007 0.000 1.000 244 E CA 2.023 58.426 56.400 0.005 0.000 0.804 244 E CB -0.309 29.395 29.700 0.006 0.000 0.740 244 E HN 0.476 nan 8.360 nan 0.000 0.454 245 T N 1.004 115.564 114.554 0.009 0.000 2.857 245 T HA -0.052 4.297 4.350 -0.002 0.000 0.266 245 T C 1.816 176.522 174.700 0.009 0.000 1.048 245 T CA 0.508 62.614 62.100 0.011 0.000 1.139 245 T CB 0.034 68.911 68.868 0.015 0.000 0.874 245 T HN 0.042 nan 8.240 nan 0.000 0.455 246 I N 1.471 122.046 120.570 0.008 0.000 2.163 246 I HA -0.086 4.083 4.170 -0.002 0.000 0.240 246 I C 2.312 178.431 176.117 0.004 0.000 1.081 246 I CA 1.121 62.425 61.300 0.007 0.000 1.353 246 I CB -1.016 36.988 38.000 0.007 0.000 1.054 246 I HN 0.194 nan 8.210 nan 0.000 0.407 247 I N 1.077 121.649 120.570 0.002 0.000 2.286 247 I HA -0.167 4.002 4.170 -0.002 0.000 0.248 247 I C 2.728 178.845 176.117 0.001 0.000 1.115 247 I CA 1.496 62.796 61.300 0.001 0.000 1.392 247 I CB -2.008 35.992 38.000 0.000 0.000 1.065 247 I HN 0.187 nan 8.210 nan 0.000 0.418 248 G N -0.119 108.682 108.800 0.003 0.000 2.440 248 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 248 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 248 G C 1.890 176.792 174.900 0.002 0.000 1.154 248 G CA 1.215 46.317 45.100 0.003 0.000 0.767 248 G HN 0.431 nan 8.290 nan 0.000 0.552 249 S N -0.572 115.130 115.700 0.003 0.000 2.371 249 S HA -0.058 4.410 4.470 -0.002 0.000 0.224 249 S C 2.506 177.106 174.600 -0.001 0.000 1.029 249 S CA 1.347 59.548 58.200 0.002 0.000 0.978 249 S CB -0.232 62.970 63.200 0.003 0.000 0.833 249 S HN 0.113 nan 8.310 nan 0.000 0.466 250 V N 1.876 121.789 119.914 -0.001 0.000 2.358 250 V HA -0.114 4.005 4.120 -0.002 0.000 0.246 250 V C 2.424 178.516 176.094 -0.004 0.000 1.047 250 V CA 1.992 64.289 62.300 -0.004 0.000 1.035 250 V CB -0.712 31.107 31.823 -0.007 0.000 0.658 250 V HN 0.534 nan 8.190 nan 0.000 0.452 251 E N -0.118 120.081 120.200 -0.002 0.000 2.150 251 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 251 E C 2.267 178.867 176.600 0.000 0.000 0.985 251 E CA 1.129 57.528 56.400 -0.001 0.000 0.814 251 E CB -0.103 29.597 29.700 0.000 0.000 0.752 251 E HN 0.521 nan 8.360 nan 0.000 0.466 252 K N 0.590 120.990 120.400 0.000 0.000 2.062 252 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 252 K C 2.274 178.874 176.600 0.000 0.000 1.051 252 K CA 1.790 58.077 56.287 0.000 0.000 0.941 252 K CB 0.032 32.532 32.500 0.000 0.000 0.719 252 K HN 0.169 nan 8.250 nan 0.000 0.440 253 T N -3.736 110.817 114.554 -0.001 0.000 2.976 253 T HA 0.154 4.503 4.350 -0.002 0.000 0.257 253 T C 1.569 176.269 174.700 0.000 0.000 1.051 253 T CA 0.927 63.026 62.100 -0.001 0.000 1.141 253 T CB 0.005 68.872 68.868 -0.003 0.000 0.881 253 T HN 0.400 nan 8.240 nan 0.000 0.461 254 G N 1.665 110.464 108.800 -0.001 0.000 2.176 254 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.253 254 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.253 254 G C 0.155 175.052 174.900 -0.005 0.000 0.979 254 G CA 0.079 45.179 45.100 -0.001 0.000 0.641 254 G HN 0.788 nan 8.290 nan 0.000 0.530 255 R N -0.286 120.209 120.500 -0.009 0.000 2.673 255 R HA 0.785 5.124 4.340 -0.002 0.000 0.281 255 R C -0.510 175.777 176.300 -0.022 0.000 0.991 255 R CA -0.057 56.033 56.100 -0.018 0.000 0.896 255 R CB 2.249 32.544 30.300 -0.008 0.000 1.201 255 R HN 0.985 nan 8.270 nan 0.000 0.457 256 A N 2.725 125.525 122.820 -0.034 0.000 2.589 256 A HA 0.740 5.059 4.320 -0.002 0.000 0.296 256 A C -1.177 176.384 177.584 -0.039 0.000 1.062 256 A CA -0.808 51.211 52.037 -0.030 0.000 0.686 256 A CB 1.400 20.386 19.000 -0.023 0.000 1.282 256 A HN 0.777 nan 8.150 nan 0.000 0.404 257 I N -1.224 119.328 120.570 -0.029 0.000 2.865 257 I HA 0.881 5.050 4.170 -0.002 0.000 0.302 257 I C -1.416 174.690 176.117 -0.018 0.000 1.140 257 I CA -1.218 60.063 61.300 -0.032 0.000 1.021 257 I CB 2.252 40.231 38.000 -0.035 0.000 1.233 257 I HN 0.307 nan 8.210 nan 0.000 0.427 258 V N 4.914 124.819 119.914 -0.016 0.000 2.495 258 V HA 0.538 4.657 4.120 -0.002 0.000 0.298 258 V C -0.165 175.921 176.094 -0.013 0.000 1.031 258 V CA -0.636 61.666 62.300 0.003 0.000 0.871 258 V CB 1.728 33.565 31.823 0.023 0.000 0.988 258 V HN 0.573 nan 8.190 nan 0.000 0.432 259 V N 5.672 125.571 119.914 -0.025 0.000 2.487 259 V HA 0.615 4.734 4.120 -0.002 0.000 0.298 259 V C -0.307 175.699 176.094 -0.146 0.000 1.028 259 V CA -0.479 61.779 62.300 -0.070 0.000 0.860 259 V CB 1.527 33.306 31.823 -0.072 0.000 0.991 259 V HN 1.052 nan 8.190 nan 0.000 0.427 260 Q N 2.308 122.018 119.800 -0.151 0.000 2.421 260 Q HA 0.536 4.875 4.340 -0.002 0.000 0.280 260 Q C 0.249 176.165 176.000 -0.139 0.000 1.085 260 Q CA -0.747 54.899 55.803 -0.261 0.000 0.807 260 Q CB 2.542 31.230 28.738 -0.082 0.000 1.405 260 Q HN 0.620 nan 8.270 nan 0.000 0.419 261 E N 1.310 121.446 120.200 -0.107 0.000 2.299 261 E HA 0.080 4.429 4.350 -0.002 0.000 0.193 261 E C 0.099 176.786 176.600 0.145 0.000 0.998 261 E CA 0.627 57.060 56.400 0.055 0.000 0.851 261 E CB 0.192 29.993 29.700 0.168 0.000 0.795 261 E HN 0.670 nan 8.360 nan 0.000 0.492 262 A N 1.031 123.948 122.820 0.162 0.000 2.386 262 A HA 0.125 4.444 4.320 -0.002 0.000 0.246 262 A C -0.161 177.498 177.584 0.125 0.000 1.089 262 A CA -0.403 51.766 52.037 0.219 0.000 0.790 262 A CB 0.315 19.449 19.000 0.223 0.000 1.042 262 A HN 0.209 nan 8.150 nan 0.000 0.497 263 Q N -0.228 119.679 119.800 0.180 0.000 2.428 263 Q HA 0.154 4.493 4.340 -0.002 0.000 0.276 263 Q C 1.432 177.461 176.000 0.048 0.000 1.059 263 Q CA 0.584 56.443 55.803 0.094 0.000 0.923 263 Q CB 0.314 29.168 28.738 0.194 0.000 1.283 263 Q HN 0.750 nan 8.270 nan 0.000 0.447 264 R N 1.548 122.046 120.500 -0.003 0.000 2.103 264 R HA -0.275 4.064 4.340 -0.002 0.000 0.242 264 R C 1.694 178.011 176.300 0.028 0.000 1.142 264 R CA 2.178 58.278 56.100 -0.001 0.000 0.960 264 R CB -0.009 30.276 30.300 -0.024 0.000 0.858 264 R HN 0.855 nan 8.270 nan 0.000 0.439 265 Q N -0.648 119.177 119.800 0.043 0.000 2.515 265 Q HA 0.118 4.457 4.340 -0.002 0.000 0.212 265 Q C 0.200 176.237 176.000 0.062 0.000 0.970 265 Q CA 0.618 56.450 55.803 0.048 0.000 0.941 265 Q CB 0.352 29.121 28.738 0.051 0.000 0.998 265 Q HN 0.337 nan 8.270 nan 0.000 0.518 266 A N 0.063 122.931 122.820 0.079 0.000 2.793 266 A HA 0.806 5.125 4.320 -0.002 0.000 0.236 266 A C 0.559 178.201 177.584 0.097 0.000 1.242 266 A CA -0.055 52.039 52.037 0.094 0.000 0.885 266 A CB 0.304 19.380 19.000 0.126 0.000 1.436 266 A HN 0.577 nan 8.150 nan 0.000 0.483 267 G N -1.586 107.283 108.800 0.115 0.000 2.645 267 G HA2 0.070 4.029 3.960 -0.002 0.000 0.239 267 G HA3 0.070 4.029 3.960 -0.002 0.000 0.239 267 G C 0.138 175.090 174.900 0.087 0.000 1.331 267 G CA 1.006 46.193 45.100 0.145 0.000 0.890 267 G HN 2.155 nan 8.290 nan 0.000 0.572 268 I N -3.214 117.415 120.570 0.098 0.000 4.147 268 I HA 0.724 4.893 4.170 -0.002 0.000 0.329 268 I C 2.210 178.360 176.117 0.055 0.000 1.424 268 I CA 1.174 62.487 61.300 0.021 0.000 1.127 268 I CB 0.007 37.947 38.000 -0.101 0.000 1.128 268 I HN 1.183 nan 8.210 nan 0.000 0.417 269 A N 1.744 124.628 122.820 0.107 0.000 1.908 269 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 269 A C 2.539 180.146 177.584 0.039 0.000 1.181 269 A CA 2.163 54.250 52.037 0.084 0.000 0.627 269 A CB -1.005 18.041 19.000 0.076 0.000 0.818 269 A HN 0.594 nan 8.150 nan 0.000 0.445 270 A N 0.054 122.892 122.820 0.029 0.000 1.933 270 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 270 A C 1.949 179.537 177.584 0.007 0.000 1.175 270 A CA 1.722 53.767 52.037 0.014 0.000 0.628 270 A CB -0.600 18.408 19.000 0.014 0.000 0.814 270 A HN 0.577 nan 8.150 nan 0.000 0.444 271 N N 0.091 118.795 118.700 0.007 0.000 2.188 271 N HA -0.104 4.635 4.740 -0.002 0.000 0.184 271 N C 1.764 177.273 175.510 -0.002 0.000 1.018 271 N CA 1.561 54.610 53.050 -0.002 0.000 0.858 271 N CB -0.366 38.114 38.487 -0.011 0.000 0.989 271 N HN 0.297 nan 8.380 nan 0.000 0.426 272 V N 1.057 120.973 119.914 0.005 0.000 2.270 272 V HA -0.164 3.955 4.120 -0.002 0.000 0.245 272 V C 2.530 178.624 176.094 0.001 0.000 1.043 272 V CA 1.160 63.464 62.300 0.006 0.000 1.014 272 V CB -0.621 31.216 31.823 0.023 0.000 0.645 272 V HN 0.024 nan 8.190 nan 0.000 0.447 273 V N 0.545 120.459 119.914 0.000 0.000 2.282 273 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 273 V C 2.734 178.821 176.094 -0.012 0.000 1.057 273 V CA 2.246 64.540 62.300 -0.010 0.000 1.032 273 V CB -1.265 30.550 31.823 -0.014 0.000 0.645 273 V HN 0.572 nan 8.190 nan 0.000 0.447 274 A N -0.724 122.091 122.820 -0.008 0.000 1.933 274 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 274 A C 2.215 179.794 177.584 -0.008 0.000 1.175 274 A CA 1.601 53.633 52.037 -0.008 0.000 0.628 274 A CB -0.363 18.634 19.000 -0.006 0.000 0.814 274 A HN 0.543 nan 8.150 nan 0.000 0.444 275 E N -0.087 120.109 120.200 -0.007 0.000 2.107 275 E HA -0.083 4.265 4.350 -0.002 0.000 0.191 275 E C 2.000 178.596 176.600 -0.007 0.000 0.982 275 E CA 0.845 57.241 56.400 -0.006 0.000 0.809 275 E CB -0.324 29.372 29.700 -0.006 0.000 0.756 275 E HN 0.736 nan 8.360 nan 0.000 0.459 276 I N 1.774 122.339 120.570 -0.008 0.000 2.179 276 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 276 I C 2.409 178.519 176.117 -0.013 0.000 1.088 276 I CA 1.297 62.590 61.300 -0.010 0.000 1.357 276 I CB -0.403 37.588 38.000 -0.014 0.000 1.051 276 I HN 0.092 nan 8.210 nan 0.000 0.409 277 N N 1.332 120.023 118.700 -0.015 0.000 2.104 277 N HA -0.305 4.434 4.740 -0.002 0.000 0.190 277 N C 1.799 177.304 175.510 -0.010 0.000 1.024 277 N CA 2.018 55.059 53.050 -0.015 0.000 0.853 277 N CB -0.220 38.257 38.487 -0.016 0.000 1.008 277 N HN 0.391 nan 8.380 nan 0.000 0.424 278 E N -0.564 119.631 120.200 -0.008 0.000 2.106 278 E HA -0.127 4.221 4.350 -0.002 0.000 0.192 278 E C 1.679 178.276 176.600 -0.004 0.000 0.984 278 E CA 0.907 57.304 56.400 -0.005 0.000 0.806 278 E CB 0.079 29.777 29.700 -0.004 0.000 0.750 278 E HN 0.465 nan 8.360 nan 0.000 0.458 279 R N -1.108 119.390 120.500 -0.004 0.000 2.250 279 R HA 0.269 4.607 4.340 -0.002 0.000 0.194 279 R C 0.977 177.275 176.300 -0.003 0.000 0.927 279 R CA 0.640 56.738 56.100 -0.003 0.000 1.052 279 R CB 0.785 31.084 30.300 -0.003 0.000 1.055 279 R HN 0.002 nan 8.270 nan 0.000 0.537 280 A N 0.493 123.310 122.820 -0.005 0.000 2.594 280 A HA 0.164 4.483 4.320 -0.002 0.000 0.292 280 A C 1.099 178.679 177.584 -0.007 0.000 1.026 280 A CA -0.348 51.686 52.037 -0.005 0.000 0.983 280 A CB 0.029 19.026 19.000 -0.006 0.000 1.233 280 A HN 0.147 nan 8.150 nan 0.000 0.519 281 I N 0.277 120.843 120.570 -0.007 0.000 2.151 281 I HA -0.230 3.939 4.170 -0.002 0.000 0.243 281 I C 1.630 177.745 176.117 -0.003 0.000 1.080 281 I CA 1.954 63.250 61.300 -0.008 0.000 1.339 281 I CB -0.007 37.990 38.000 -0.006 0.000 1.039 281 I HN 0.450 nan 8.210 nan 0.000 0.409 282 L N -1.628 119.595 121.223 0.000 0.000 2.660 282 L HA 0.303 4.642 4.340 -0.002 0.000 0.238 282 L C 1.317 178.189 176.870 0.004 0.000 1.161 282 L CA 0.782 55.624 54.840 0.004 0.000 0.937 282 L CB -1.192 40.870 42.059 0.005 0.000 1.122 282 L HN 0.017 nan 8.230 nan 0.000 0.435 283 S N -0.950 114.751 115.700 0.001 0.000 2.632 283 S HA 0.421 4.890 4.470 -0.002 0.000 0.237 283 S C 0.587 175.187 174.600 0.000 0.000 1.037 283 S CA -0.448 57.753 58.200 0.002 0.000 1.009 283 S CB 0.212 63.412 63.200 -0.000 0.000 0.974 283 S HN 0.287 nan 8.310 nan 0.000 0.544 284 L N 2.145 123.366 121.223 -0.003 0.000 2.367 284 L HA 0.302 4.641 4.340 -0.002 0.000 0.275 284 L C 1.354 178.226 176.870 0.004 0.000 1.129 284 L CA -0.069 54.765 54.840 -0.010 0.000 0.839 284 L CB 0.782 42.825 42.059 -0.027 0.000 1.133 284 L HN 0.067 nan 8.230 nan 0.000 0.453 285 E N 1.835 122.040 120.200 0.009 0.000 2.400 285 E HA 0.263 4.612 4.350 -0.002 0.000 0.195 285 E C -0.115 176.528 176.600 0.072 0.000 1.012 285 E CA 0.252 56.678 56.400 0.043 0.000 0.875 285 E CB 0.662 30.387 29.700 0.042 0.000 0.859 285 E HN 0.701 nan 8.360 nan 0.000 0.498 286 A N 0.057 122.865 122.820 -0.020 0.000 2.581 286 A HA 0.586 4.904 4.320 -0.002 0.000 0.290 286 A C -2.725 174.679 177.584 -0.300 0.000 1.119 286 A CA -1.322 50.601 52.037 -0.190 0.000 0.670 286 A CB 0.721 19.614 19.000 -0.178 0.000 1.280 286 A HN -0.026 nan 8.150 nan 0.000 0.425 287 P HA 0.346 nan 4.420 nan 0.000 0.275 287 P C -0.479 176.678 177.300 -0.238 0.000 1.228 287 P CA -0.038 62.855 63.100 -0.345 0.000 0.786 287 P CB 0.768 32.216 31.700 -0.421 0.000 0.927 288 V N 4.103 123.930 119.914 -0.145 0.000 2.397 288 V HA 0.068 4.187 4.120 -0.002 0.000 0.262 288 V C 0.844 176.882 176.094 -0.094 0.000 1.047 288 V CA 0.046 62.286 62.300 -0.099 0.000 1.003 288 V CB -0.655 31.131 31.823 -0.063 0.000 1.037 288 V HN 0.345 nan 8.190 nan 0.000 0.480 289 L N 5.780 126.946 121.223 -0.095 0.000 2.379 289 L HA 0.610 4.949 4.340 -0.002 0.000 0.269 289 L C 0.419 177.257 176.870 -0.054 0.000 1.084 289 L CA -0.649 54.144 54.840 -0.078 0.000 0.802 289 L CB 1.163 43.173 42.059 -0.082 0.000 1.175 289 L HN 0.516 nan 8.230 nan 0.000 0.448 290 R N 0.810 121.282 120.500 -0.047 0.000 2.589 290 R HA 0.588 4.927 4.340 -0.002 0.000 0.293 290 R C -1.257 175.012 176.300 -0.051 0.000 0.963 290 R CA -0.756 55.321 56.100 -0.039 0.000 0.905 290 R CB 2.297 32.581 30.300 -0.027 0.000 1.144 290 R HN 0.287 nan 8.270 nan 0.000 0.459 291 V N 2.450 122.331 119.914 -0.055 0.000 2.347 291 V HA 0.726 4.844 4.120 -0.002 0.000 0.280 291 V C -0.210 175.833 176.094 -0.085 0.000 1.021 291 V CA -0.369 61.887 62.300 -0.074 0.000 0.847 291 V CB 1.062 32.841 31.823 -0.074 0.000 0.990 291 V HN 0.974 nan 8.190 nan 0.000 0.444 292 A N 4.077 126.831 122.820 -0.110 0.000 2.602 292 A HA 0.980 5.299 4.320 -0.002 0.000 0.290 292 A C -0.300 177.144 177.584 -0.232 0.000 1.114 292 A CA -0.231 51.729 52.037 -0.129 0.000 0.683 292 A CB 1.410 20.364 19.000 -0.077 0.000 1.281 292 A HN 1.238 nan 8.150 nan 0.000 0.416 293 A N 0.560 123.181 122.820 -0.332 0.000 2.332 293 A HA 0.718 5.037 4.320 -0.002 0.000 0.258 293 A C -2.516 174.735 177.584 -0.555 0.000 1.087 293 A CA -1.348 50.262 52.037 -0.711 0.000 0.802 293 A CB -0.639 17.611 19.000 -1.249 0.000 1.042 293 A HN 0.502 nan 8.150 nan 0.000 0.489 294 P HA 0.054 nan 4.420 nan 0.000 0.268 294 P C -0.599 176.696 177.300 -0.008 0.000 1.208 294 P CA 0.045 62.985 63.100 -0.267 0.000 0.777 294 P CB 0.343 31.920 31.700 -0.206 0.000 0.875 295 D N 0.548 120.982 120.400 0.056 0.000 2.977 295 D HA 0.019 4.658 4.640 -0.002 0.000 0.241 295 D C 0.716 177.124 176.300 0.179 0.000 1.206 295 D CA 0.580 54.651 54.000 0.117 0.000 0.902 295 D CB -0.688 40.153 40.800 0.069 0.000 1.131 295 D HN 0.371 nan 8.370 nan 0.000 0.447 296 T N -3.965 110.773 114.554 0.307 0.000 2.949 296 T HA 0.473 4.822 4.350 -0.002 0.000 0.287 296 T C 0.538 175.380 174.700 0.235 0.000 1.034 296 T CA -0.840 61.415 62.100 0.259 0.000 1.018 296 T CB 1.571 70.612 68.868 0.288 0.000 1.135 296 T HN -0.196 nan 8.240 nan 0.000 0.532 297 V N 1.550 121.515 119.914 0.085 0.000 3.032 297 V HA 0.074 4.193 4.120 -0.002 0.000 0.307 297 V C 0.398 176.385 176.094 -0.179 0.000 1.097 297 V CA -0.426 61.878 62.300 0.007 0.000 1.191 297 V CB -0.422 31.370 31.823 -0.050 0.000 0.964 297 V HN 0.848 nan 8.190 nan 0.000 0.494 298 Y N 6.405 126.524 120.300 -0.302 0.000 2.811 298 Y HA 0.082 4.631 4.550 -0.002 0.000 0.334 298 Y C -1.554 173.874 175.900 -0.786 0.000 1.247 298 Y CA -1.190 56.522 58.100 -0.648 0.000 1.526 298 Y CB 0.312 38.565 38.460 -0.344 0.000 1.284 298 Y HN 0.476 nan 8.280 nan 0.000 0.586 299 P HA 0.032 nan 4.420 nan 0.000 0.272 299 P C -0.921 176.065 177.300 -0.523 0.000 1.223 299 P CA 0.045 62.535 63.100 -1.017 0.000 0.784 299 P CB 0.463 31.464 31.700 -1.166 0.000 0.923 300 F N 0.720 120.490 119.950 -0.300 0.000 2.563 300 F HA 0.076 4.602 4.527 -0.002 0.000 0.363 300 F C 2.167 177.836 175.800 -0.219 0.000 1.123 300 F CA 0.369 58.260 58.000 -0.181 0.000 1.307 300 F CB -0.217 38.702 39.000 -0.135 0.000 1.115 300 F HN 0.437 nan 8.300 nan 0.000 0.592 301 A N 2.657 125.447 122.820 -0.049 0.000 1.893 301 A HA -0.353 3.966 4.320 -0.002 0.000 0.222 301 A C 2.092 179.375 177.584 -0.501 0.000 1.309 301 A CA 2.444 54.307 52.037 -0.291 0.000 0.681 301 A CB -1.035 17.826 19.000 -0.231 0.000 0.842 301 A HN 0.892 nan 8.150 nan 0.000 0.468 302 Q N -1.390 118.270 119.800 -0.233 0.000 2.197 302 Q HA -0.146 4.193 4.340 -0.002 0.000 0.207 302 Q C 2.097 178.068 176.000 -0.049 0.000 0.984 302 Q CA 1.381 57.128 55.803 -0.094 0.000 0.869 302 Q CB -0.363 28.380 28.738 0.007 0.000 0.906 302 Q HN 0.747 nan 8.270 nan 0.000 0.426 303 A N 0.377 123.162 122.820 -0.057 0.000 2.259 303 A HA -0.051 4.268 4.320 -0.002 0.000 0.208 303 A C 1.422 179.003 177.584 -0.005 0.000 1.201 303 A CA 0.117 52.146 52.037 -0.013 0.000 0.824 303 A CB -0.063 18.934 19.000 -0.006 0.000 0.838 303 A HN 0.288 nan 8.150 nan 0.000 0.485 304 E N 0.571 120.738 120.200 -0.056 0.000 2.058 304 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 304 E C 2.356 179.039 176.600 0.140 0.000 0.997 304 E CA 1.633 58.046 56.400 0.023 0.000 0.801 304 E CB -0.168 29.558 29.700 0.044 0.000 0.746 304 E HN 0.811 nan 8.360 nan 0.000 0.450 305 S N 0.904 116.687 115.700 0.140 0.000 2.374 305 S HA -0.186 4.283 4.470 -0.002 0.000 0.227 305 S C 2.310 176.974 174.600 0.106 0.000 1.037 305 S CA 1.712 59.992 58.200 0.134 0.000 1.024 305 S CB -0.856 62.422 63.200 0.129 0.000 0.861 305 S HN 0.257 nan 8.310 nan 0.000 0.456 306 V N -3.527 116.452 119.914 0.108 0.000 3.052 306 V HA 0.242 4.360 4.120 -0.002 0.000 0.254 306 V C 1.989 178.150 176.094 0.113 0.000 1.100 306 V CA 0.611 62.962 62.300 0.086 0.000 1.112 306 V CB -1.223 30.646 31.823 0.076 0.000 0.738 306 V HN 0.624 nan 8.190 nan 0.000 0.469 307 W N 1.012 122.281 121.300 -0.051 0.000 2.526 307 W HA 0.366 5.025 4.660 -0.001 0.000 0.294 307 W C 0.890 177.370 176.519 -0.066 0.000 1.181 307 W CA 0.150 57.449 57.345 -0.076 0.000 1.373 307 W CB 0.115 29.492 29.460 -0.138 0.000 1.112 307 W HN 0.099 nan 8.180 nan 0.000 0.545 308 L N 3.173 124.551 121.223 0.258 0.000 2.490 308 L HA 0.094 4.433 4.340 -0.002 0.000 0.274 308 L C -1.808 175.050 176.870 -0.021 0.000 1.201 308 L CA -1.657 53.266 54.840 0.139 0.000 0.869 308 L CB -0.263 41.941 42.059 0.242 0.000 1.123 308 L HN -0.203 nan 8.230 nan 0.000 0.484 309 P HA 0.115 nan 4.420 nan 0.000 0.271 309 P C -1.318 175.964 177.300 -0.030 0.000 1.216 309 P CA -0.274 62.769 63.100 -0.096 0.000 0.776 309 P CB 0.668 32.298 31.700 -0.117 0.000 0.881 310 N N 0.668 119.339 118.700 -0.049 0.000 3.102 310 N HA 0.271 5.009 4.740 -0.002 0.000 0.299 310 N C 0.555 176.049 175.510 -0.028 0.000 1.482 310 N CA -0.965 52.088 53.050 0.005 0.000 0.785 310 N CB -0.130 38.367 38.487 0.016 0.000 1.680 310 N HN 0.247 nan 8.380 nan 0.000 0.594 311 F N -0.551 119.369 119.950 -0.051 0.000 2.202 311 F HA 0.112 4.638 4.527 -0.002 0.000 0.301 311 F C 1.389 177.155 175.800 -0.056 0.000 1.082 311 F CA 1.034 58.992 58.000 -0.070 0.000 1.313 311 F CB -0.511 38.434 39.000 -0.092 0.000 1.024 311 F HN 0.370 nan 8.300 nan 0.000 0.495 312 K N 0.392 120.249 120.400 -0.906 0.000 2.148 312 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 312 K C 1.616 178.044 176.600 -0.286 0.000 1.050 312 K CA 1.417 57.324 56.287 -0.633 0.000 0.942 312 K CB -0.361 31.717 32.500 -0.703 0.000 0.724 312 K HN 0.335 nan 8.250 nan 0.000 0.446 313 D N 0.515 120.778 120.400 -0.229 0.000 2.183 313 D HA -0.098 4.541 4.640 -0.002 0.000 0.203 313 D C 1.938 178.177 176.300 -0.102 0.000 0.969 313 D CA 0.920 54.834 54.000 -0.144 0.000 0.842 313 D CB 0.035 40.756 40.800 -0.131 0.000 0.957 313 D HN -0.046 nan 8.370 nan 0.000 0.484 314 V N 1.431 121.294 119.914 -0.086 0.000 2.427 314 V HA -0.170 3.949 4.120 -0.002 0.000 0.248 314 V C 2.506 178.577 176.094 -0.038 0.000 1.051 314 V CA 0.878 63.149 62.300 -0.049 0.000 1.048 314 V CB -0.253 31.558 31.823 -0.020 0.000 0.666 314 V HN 0.161 nan 8.190 nan 0.000 0.456 315 I N 0.250 120.793 120.570 -0.044 0.000 2.163 315 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 315 I C 2.649 178.744 176.117 -0.036 0.000 1.081 315 I CA 2.063 63.346 61.300 -0.028 0.000 1.353 315 I CB -0.430 37.555 38.000 -0.026 0.000 1.054 315 I HN 0.406 nan 8.210 nan 0.000 0.407 316 E N 0.837 121.002 120.200 -0.058 0.000 2.085 316 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 316 E C 2.007 178.587 176.600 -0.034 0.000 0.994 316 E CA 2.184 58.555 56.400 -0.048 0.000 0.801 316 E CB 0.014 29.675 29.700 -0.065 0.000 0.743 316 E HN 0.416 nan 8.360 nan 0.000 0.453 317 T N 0.489 115.018 114.554 -0.041 0.000 2.857 317 T HA -0.015 4.334 4.350 -0.002 0.000 0.266 317 T C 1.880 176.566 174.700 -0.024 0.000 1.048 317 T CA 1.078 63.158 62.100 -0.034 0.000 1.139 317 T CB -0.244 68.596 68.868 -0.046 0.000 0.874 317 T HN 0.358 nan 8.240 nan 0.000 0.455 318 A N 2.012 124.819 122.820 -0.023 0.000 1.902 318 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 318 A C 2.245 179.827 177.584 -0.003 0.000 1.181 318 A CA 1.445 53.473 52.037 -0.015 0.000 0.623 318 A CB -0.413 18.579 19.000 -0.013 0.000 0.818 318 A HN 0.423 nan 8.150 nan 0.000 0.443 319 K N -0.566 119.833 120.400 -0.002 0.000 2.211 319 K HA -0.097 4.222 4.320 -0.002 0.000 0.203 319 K C 2.079 178.693 176.600 0.023 0.000 1.050 319 K CA 1.310 57.602 56.287 0.008 0.000 0.945 319 K CB -0.073 32.428 32.500 0.001 0.000 0.732 319 K HN 0.503 nan 8.250 nan 0.000 0.451 320 K N 0.976 121.390 120.400 0.023 0.000 2.155 320 K HA -0.076 4.243 4.320 -0.002 0.000 0.203 320 K C 1.791 178.444 176.600 0.088 0.000 1.052 320 K CA 0.732 57.050 56.287 0.051 0.000 0.948 320 K CB 0.259 32.780 32.500 0.035 0.000 0.728 320 K HN -0.097 nan 8.250 nan 0.000 0.448 321 V N 1.167 121.106 119.914 0.041 0.000 2.488 321 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 321 V C 2.311 178.449 176.094 0.073 0.000 1.046 321 V CA 1.128 63.446 62.300 0.030 0.000 1.053 321 V CB -0.252 31.555 31.823 -0.026 0.000 0.679 321 V HN 0.361 nan 8.190 nan 0.000 0.458 322 M N 0.304 119.935 119.600 0.052 0.000 2.175 322 M HA -0.058 4.421 4.480 -0.002 0.000 0.264 322 M C 1.498 177.839 176.300 0.069 0.000 1.063 322 M CA 1.419 56.749 55.300 0.050 0.000 1.119 322 M CB -1.184 31.432 32.600 0.027 0.000 1.377 322 M HN 0.380 nan 8.290 nan 0.000 0.415 323 N N -0.492 118.254 118.700 0.077 0.000 2.314 323 N HA 0.079 4.818 4.740 -0.002 0.000 0.200 323 N C 0.198 175.759 175.510 0.086 0.000 1.135 323 N CA -0.050 53.037 53.050 0.062 0.000 0.835 323 N CB 0.217 38.725 38.487 0.035 0.000 0.989 323 N HN 0.179 nan 8.380 nan 0.000 0.478 324 F N 0.000 119.944 119.950 -0.010 0.000 2.286 324 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 324 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 324 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574