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 3duf_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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.058 52.037 0.036 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 Q N 1.111 120.926 119.800 0.024 0.000 2.274 2 Q HA 0.419 4.758 4.340 -0.002 0.000 0.280 2 Q C -0.291 175.712 176.000 0.006 0.000 1.047 2 Q CA 0.974 56.787 55.803 0.017 0.000 0.907 2 Q CB 0.349 29.096 28.738 0.014 0.000 1.171 2 Q HN 0.680 nan 8.270 nan 0.000 0.381 3 M N 0.858 120.452 119.600 -0.009 0.000 2.593 3 M HA 0.349 4.828 4.480 -0.002 0.000 0.290 3 M C 0.089 176.334 176.300 -0.092 0.000 1.244 3 M CA -0.822 54.461 55.300 -0.028 0.000 0.857 3 M CB 2.463 35.060 32.600 -0.004 0.000 1.738 3 M HN 0.589 nan 8.290 nan 0.000 0.461 4 T N -2.127 112.371 114.554 -0.094 0.000 2.862 4 T HA 0.418 4.767 4.350 -0.002 0.000 0.276 4 T C 0.844 175.465 174.700 -0.131 0.000 0.974 4 T CA -0.827 61.175 62.100 -0.162 0.000 0.966 4 T CB 1.252 70.067 68.868 -0.088 0.000 1.072 4 T HN 0.829 nan 8.240 nan 0.000 0.538 5 M N 0.267 119.778 119.600 -0.147 0.000 2.117 5 M HA -0.052 4.427 4.480 -0.002 0.000 0.262 5 M C 2.166 178.519 176.300 0.088 0.000 1.065 5 M CA 1.406 56.687 55.300 -0.031 0.000 1.114 5 M CB -0.379 32.213 32.600 -0.014 0.000 1.361 5 M HN 0.618 nan 8.290 nan 0.000 0.408 6 V N 0.328 120.319 119.914 0.128 0.000 2.490 6 V HA -0.287 3.832 4.120 -0.002 0.000 0.250 6 V C 1.820 177.928 176.094 0.024 0.000 1.061 6 V CA 1.985 64.341 62.300 0.094 0.000 1.064 6 V CB -0.389 31.390 31.823 -0.073 0.000 0.670 6 V HN 0.613 nan 8.190 nan 0.000 0.461 7 Q N -0.291 119.512 119.800 0.005 0.000 2.172 7 Q HA -0.008 4.332 4.340 -0.002 0.000 0.200 7 Q C 2.334 178.334 176.000 0.000 0.000 0.964 7 Q CA 1.441 57.241 55.803 -0.004 0.000 0.855 7 Q CB -0.308 28.423 28.738 -0.011 0.000 0.918 7 Q HN 0.748 nan 8.270 nan 0.000 0.444 8 A N 0.778 123.602 122.820 0.007 0.000 1.929 8 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 8 A C 1.983 179.560 177.584 -0.012 0.000 1.176 8 A CA 0.834 52.873 52.037 0.003 0.000 0.628 8 A CB -0.409 18.601 19.000 0.017 0.000 0.816 8 A HN 0.268 nan 8.150 nan 0.000 0.444 9 I N -0.549 120.033 120.570 0.020 0.000 2.252 9 I HA -0.196 3.974 4.170 -0.002 0.000 0.245 9 I C 2.551 178.641 176.117 -0.045 0.000 1.102 9 I CA 1.647 62.946 61.300 -0.002 0.000 1.385 9 I CB -0.734 37.324 38.000 0.096 0.000 1.064 9 I HN 0.226 nan 8.210 nan 0.000 0.414 10 T N -0.123 114.419 114.554 -0.020 0.000 2.684 10 T HA -0.254 4.095 4.350 -0.002 0.000 0.267 10 T C 1.580 176.265 174.700 -0.025 0.000 1.036 10 T CA 2.048 64.135 62.100 -0.023 0.000 1.148 10 T CB -0.387 68.475 68.868 -0.011 0.000 0.863 10 T HN 0.348 nan 8.240 nan 0.000 0.436 11 D N 0.804 121.190 120.400 -0.024 0.000 2.178 11 D HA 0.016 4.655 4.640 -0.002 0.000 0.202 11 D C 2.145 178.412 176.300 -0.056 0.000 0.974 11 D CA 0.992 54.979 54.000 -0.022 0.000 0.841 11 D CB -0.240 40.553 40.800 -0.013 0.000 0.953 11 D HN 0.359 nan 8.370 nan 0.000 0.478 12 A N -0.079 122.681 122.820 -0.099 0.000 1.930 12 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 12 A C 2.306 179.805 177.584 -0.143 0.000 1.175 12 A CA 0.822 52.766 52.037 -0.155 0.000 0.627 12 A CB -0.713 18.159 19.000 -0.214 0.000 0.815 12 A HN 0.338 nan 8.150 nan 0.000 0.443 13 L N -1.102 120.044 121.223 -0.128 0.000 2.083 13 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 13 L C 2.771 179.586 176.870 -0.091 0.000 1.083 13 L CA 1.712 56.475 54.840 -0.128 0.000 0.752 13 L CB -0.423 41.569 42.059 -0.111 0.000 0.899 13 L HN 0.467 nan 8.230 nan 0.000 0.433 14 R N 0.415 120.904 120.500 -0.018 0.000 2.075 14 R HA -0.153 4.186 4.340 -0.002 0.000 0.232 14 R C 2.286 178.612 176.300 0.043 0.000 1.126 14 R CA 1.218 57.367 56.100 0.082 0.000 0.963 14 R CB -0.004 30.369 30.300 0.122 0.000 0.858 14 R HN 0.167 nan 8.270 nan 0.000 0.435 15 I N 1.517 122.080 120.570 -0.012 0.000 2.208 15 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 15 I C 2.053 178.137 176.117 -0.055 0.000 1.097 15 I CA 1.456 62.741 61.300 -0.024 0.000 1.363 15 I CB -1.047 36.915 38.000 -0.064 0.000 1.051 15 I HN 0.263 nan 8.210 nan 0.000 0.413 16 E N 0.531 120.670 120.200 -0.101 0.000 2.112 16 E HA -0.062 4.287 4.350 -0.002 0.000 0.190 16 E C 2.447 178.946 176.600 -0.167 0.000 0.979 16 E CA 0.626 56.953 56.400 -0.122 0.000 0.814 16 E CB -0.259 29.358 29.700 -0.138 0.000 0.762 16 E HN 0.434 nan 8.360 nan 0.000 0.460 17 L N 0.832 121.888 121.223 -0.279 0.000 2.083 17 L HA -0.198 4.142 4.340 -0.002 0.000 0.209 17 L C 2.456 179.043 176.870 -0.473 0.000 1.083 17 L CA 1.149 55.656 54.840 -0.556 0.000 0.752 17 L CB -0.265 41.111 42.059 -1.138 0.000 0.899 17 L HN 0.018 nan 8.230 nan 0.000 0.433 18 K N 0.300 120.590 120.400 -0.183 0.000 2.116 18 K HA -0.138 4.181 4.320 -0.002 0.000 0.203 18 K C 1.716 178.337 176.600 0.034 0.000 1.052 18 K CA 1.411 57.748 56.287 0.083 0.000 0.952 18 K CB -0.237 32.391 32.500 0.212 0.000 0.729 18 K HN 0.245 nan 8.250 nan 0.000 0.446 19 N N -0.540 118.154 118.700 -0.010 0.000 2.446 19 N HA -0.097 4.642 4.740 -0.002 0.000 0.179 19 N C -0.766 174.738 175.510 -0.010 0.000 1.054 19 N CA 0.388 53.435 53.050 -0.004 0.000 0.905 19 N CB 0.331 38.809 38.487 -0.015 0.000 0.973 19 N HN 0.053 nan 8.380 nan 0.000 0.448 20 D N -0.473 119.909 120.400 -0.031 0.000 2.479 20 D HA 0.173 4.812 4.640 -0.002 0.000 0.246 20 D C -2.085 174.207 176.300 -0.013 0.000 1.336 20 D CA -1.836 52.155 54.000 -0.016 0.000 0.967 20 D CB 1.876 42.666 40.800 -0.016 0.000 1.275 20 D HN 0.014 nan 8.370 nan 0.000 0.577 21 P HA -0.066 nan 4.420 nan 0.000 0.231 21 P C 0.575 177.946 177.300 0.118 0.000 1.158 21 P CA 0.429 63.560 63.100 0.052 0.000 0.763 21 P CB 0.573 32.312 31.700 0.065 0.000 0.805 22 N N -0.325 118.443 118.700 0.114 0.000 2.446 22 N HA 0.010 4.749 4.740 -0.002 0.000 0.179 22 N C 0.533 176.201 175.510 0.262 0.000 1.054 22 N CA 0.252 53.441 53.050 0.232 0.000 0.905 22 N CB -0.088 38.457 38.487 0.096 0.000 0.973 22 N HN 0.077 nan 8.380 nan 0.000 0.448 23 V N 2.257 122.231 119.914 0.099 0.000 2.637 23 V HA 0.159 4.279 4.120 -0.002 0.000 0.296 23 V C 0.304 176.420 176.094 0.035 0.000 1.046 23 V CA 0.078 62.401 62.300 0.038 0.000 1.066 23 V CB 0.804 32.589 31.823 -0.065 0.000 0.968 23 V HN 0.034 nan 8.190 nan 0.000 0.483 24 L N 5.754 127.014 121.223 0.061 0.000 2.431 24 L HA 0.629 4.968 4.340 -0.002 0.000 0.266 24 L C -0.806 176.099 176.870 0.057 0.000 0.978 24 L CA -0.421 54.487 54.840 0.114 0.000 0.822 24 L CB 2.310 44.503 42.059 0.223 0.000 1.310 24 L HN 0.432 nan 8.230 nan 0.000 0.409 25 I N 3.274 123.844 120.570 -0.000 0.000 2.406 25 I HA 0.574 4.743 4.170 -0.002 0.000 0.290 25 I C -0.942 175.027 176.117 -0.246 0.000 0.999 25 I CA -0.522 60.669 61.300 -0.181 0.000 1.124 25 I CB 1.524 39.437 38.000 -0.146 0.000 1.289 25 I HN 0.464 nan 8.210 nan 0.000 0.441 26 F N 3.412 123.098 119.950 -0.441 0.000 2.713 26 F HA 0.967 5.493 4.527 -0.002 0.000 0.311 26 F C -0.194 175.402 175.800 -0.340 0.000 1.141 26 F CA -0.736 56.876 58.000 -0.647 0.000 0.939 26 F CB 1.490 39.735 39.000 -1.259 0.000 1.325 26 F HN 0.659 nan 8.300 nan 0.000 0.453 27 G N 0.498 109.259 108.800 -0.066 0.000 2.356 27 G HA2 0.285 4.244 3.960 -0.002 0.000 0.288 27 G HA3 0.285 4.244 3.960 -0.002 0.000 0.288 27 G C -2.107 172.794 174.900 0.001 0.000 1.302 27 G CA -1.183 43.904 45.100 -0.022 0.000 0.887 27 G HN 0.872 nan 8.290 nan 0.000 0.521 28 E N 1.421 121.632 120.200 0.018 0.000 2.265 28 E HA 0.350 4.699 4.350 -0.002 0.000 0.272 28 E C -0.263 176.344 176.600 0.011 0.000 1.067 28 E CA 0.416 56.832 56.400 0.027 0.000 0.900 28 E CB 0.288 30.016 29.700 0.047 0.000 1.017 28 E HN 0.449 nan 8.360 nan 0.000 0.431 29 D N 1.980 122.387 120.400 0.011 0.000 2.837 29 D HA -0.179 4.460 4.640 -0.002 0.000 0.230 29 D C 0.887 177.178 176.300 -0.014 0.000 1.152 29 D CA 0.912 54.914 54.000 0.002 0.000 0.736 29 D CB -1.319 39.480 40.800 -0.001 0.000 1.084 29 D HN 0.386 nan 8.370 nan 0.000 0.429 30 V N -3.115 116.786 119.914 -0.022 0.000 3.506 30 V HA 0.286 4.405 4.120 -0.002 0.000 0.263 30 V C 1.733 177.817 176.094 -0.016 0.000 1.203 30 V CA 1.443 63.721 62.300 -0.036 0.000 1.133 30 V CB 0.541 32.320 31.823 -0.074 0.000 0.802 30 V HN 0.221 nan 8.190 nan 0.000 0.459 31 G N 1.209 110.013 108.800 0.007 0.000 3.048 31 G HA2 0.107 4.066 3.960 -0.002 0.000 0.151 31 G HA3 0.107 4.066 3.960 -0.002 0.000 0.151 31 G C 1.204 176.119 174.900 0.026 0.000 1.803 31 G CA 0.960 46.079 45.100 0.033 0.000 1.047 31 G HN 0.408 nan 8.290 nan 0.000 0.513 32 V N 1.180 121.112 119.914 0.030 0.000 2.357 32 V HA -0.299 3.820 4.120 -0.002 0.000 0.257 32 V C 2.480 178.579 176.094 0.008 0.000 1.082 32 V CA 2.508 64.819 62.300 0.020 0.000 1.078 32 V CB -0.977 30.858 31.823 0.019 0.000 0.663 32 V HN 0.592 nan 8.190 nan 0.000 0.455 33 N N 0.725 119.427 118.700 0.003 0.000 2.270 33 N HA 0.052 4.791 4.740 -0.002 0.000 0.181 33 N C 1.477 176.976 175.510 -0.018 0.000 1.016 33 N CA 1.407 54.452 53.050 -0.009 0.000 0.870 33 N CB -0.007 38.472 38.487 -0.013 0.000 0.979 33 N HN 0.644 nan 8.380 nan 0.000 0.431 34 G N -1.443 107.349 108.800 -0.015 0.000 2.148 34 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.254 34 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.254 34 G C 0.533 175.411 174.900 -0.038 0.000 0.981 34 G CA 0.555 45.643 45.100 -0.020 0.000 0.670 34 G HN 1.095 nan 8.290 nan 0.000 0.528 35 G N -2.863 105.909 108.800 -0.047 0.000 2.699 35 G HA2 0.133 4.092 3.960 -0.002 0.000 0.686 35 G HA3 0.133 4.092 3.960 -0.002 0.000 0.686 35 G C 0.746 175.571 174.900 -0.125 0.000 1.301 35 G CA 0.018 45.076 45.100 -0.069 0.000 0.816 35 G HN 1.311 nan 8.290 nan 0.000 0.595 36 V N -0.065 119.725 119.914 -0.206 0.000 2.407 36 V HA -0.039 4.080 4.120 -0.002 0.000 0.248 36 V C 1.974 177.698 176.094 -0.615 0.000 1.055 36 V CA 2.662 64.701 62.300 -0.434 0.000 1.049 36 V CB -0.613 30.820 31.823 -0.650 0.000 0.662 36 V HN 0.584 nan 8.190 nan 0.000 0.455 37 F N -0.516 119.336 119.950 -0.162 0.000 2.708 37 F HA 0.450 4.977 4.527 -0.000 0.000 0.300 37 F C 1.203 176.843 175.800 -0.266 0.000 1.118 37 F CA -0.602 57.241 58.000 -0.263 0.000 1.307 37 F CB -0.218 38.453 39.000 -0.548 0.000 0.986 37 F HN -0.039 nan 8.300 nan 0.000 0.522 38 R N -1.157 119.306 120.500 -0.062 0.000 3.989 38 R HA -0.271 4.068 4.340 -0.002 0.000 0.377 38 R C 1.485 177.750 176.300 -0.059 0.000 1.158 38 R CA 0.481 56.548 56.100 -0.056 0.000 1.035 38 R CB -2.173 28.099 30.300 -0.047 0.000 1.557 38 R HN 0.357 nan 8.270 nan 0.000 0.551 39 A N 0.845 123.625 122.820 -0.067 0.000 1.978 39 A HA -0.170 4.149 4.320 -0.002 0.000 0.220 39 A C 2.021 179.586 177.584 -0.031 0.000 1.170 39 A CA 1.985 53.992 52.037 -0.050 0.000 0.636 39 A CB -0.358 18.632 19.000 -0.017 0.000 0.810 39 A HN 0.570 nan 8.150 nan 0.000 0.448 40 T N -2.599 111.937 114.554 -0.030 0.000 3.176 40 T HA 0.325 4.674 4.350 -0.002 0.000 0.263 40 T C 0.195 174.893 174.700 -0.004 0.000 1.021 40 T CA 0.161 62.249 62.100 -0.020 0.000 0.905 40 T CB -0.105 68.745 68.868 -0.030 0.000 1.057 40 T HN 0.303 nan 8.240 nan 0.000 0.558 41 E N 1.694 121.888 120.200 -0.011 0.000 2.529 41 E HA 0.357 4.706 4.350 -0.002 0.000 0.259 41 E C 1.551 178.157 176.600 0.008 0.000 0.966 41 E CA 1.373 57.770 56.400 -0.005 0.000 0.937 41 E CB -0.430 29.262 29.700 -0.013 0.000 0.923 41 E HN 0.490 nan 8.360 nan 0.000 0.468 42 G N 3.701 112.508 108.800 0.011 0.000 2.189 42 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.267 42 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.267 42 G C 0.885 175.807 174.900 0.036 0.000 0.975 42 G CA 0.662 45.769 45.100 0.013 0.000 0.644 42 G HN 0.489 nan 8.290 nan 0.000 0.537 43 L N -0.325 120.941 121.223 0.073 0.000 2.072 43 L HA -0.020 4.319 4.340 -0.002 0.000 0.205 43 L C 2.813 179.798 176.870 0.192 0.000 1.079 43 L CA 1.940 56.880 54.840 0.167 0.000 0.752 43 L CB -0.551 41.600 42.059 0.155 0.000 0.906 43 L HN 0.476 nan 8.230 nan 0.000 0.436 44 Q N 0.484 120.358 119.800 0.122 0.000 2.124 44 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 44 Q C 2.218 178.266 176.000 0.080 0.000 0.977 44 Q CA 1.723 57.599 55.803 0.121 0.000 0.850 44 Q CB -0.037 28.756 28.738 0.092 0.000 0.901 44 Q HN 0.499 nan 8.270 nan 0.000 0.429 45 A N 0.554 123.396 122.820 0.036 0.000 2.015 45 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 45 A C 1.818 179.370 177.584 -0.054 0.000 1.163 45 A CA 1.475 53.511 52.037 -0.003 0.000 0.646 45 A CB -0.421 18.571 19.000 -0.013 0.000 0.806 45 A HN 0.634 nan 8.150 nan 0.000 0.448 46 E N -1.902 118.236 120.200 -0.103 0.000 2.190 46 E HA -0.002 4.347 4.350 -0.002 0.000 0.191 46 E C 0.793 177.113 176.600 -0.467 0.000 0.978 46 E CA 0.599 56.805 56.400 -0.324 0.000 0.839 46 E CB -0.013 29.402 29.700 -0.474 0.000 0.787 46 E HN 0.556 nan 8.360 nan 0.000 0.473 47 F N 0.129 120.090 119.950 0.019 0.000 2.682 47 F HA 0.386 4.912 4.527 -0.002 0.000 0.308 47 F C 0.762 176.581 175.800 0.031 0.000 1.093 47 F CA 0.557 58.572 58.000 0.026 0.000 1.244 47 F CB 1.452 40.471 39.000 0.031 0.000 1.052 47 F HN 0.132 nan 8.300 nan 0.000 0.573 48 G N 0.913 109.809 108.800 0.160 0.000 2.712 48 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.686 48 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.686 48 G C 0.370 175.346 174.900 0.127 0.000 1.321 48 G CA -0.202 44.965 45.100 0.112 0.000 0.813 48 G HN 0.297 nan 8.290 nan 0.000 0.599 49 E N -0.161 120.090 120.200 0.087 0.000 2.409 49 E HA -0.126 4.223 4.350 -0.002 0.000 0.198 49 E C 2.034 178.669 176.600 0.059 0.000 1.024 49 E CA 1.400 57.857 56.400 0.095 0.000 0.861 49 E CB -0.016 29.712 29.700 0.047 0.000 0.788 49 E HN 0.580 nan 8.360 nan 0.000 0.521 50 D N -0.162 120.256 120.400 0.030 0.000 2.234 50 D HA -0.145 4.494 4.640 -0.002 0.000 0.205 50 D C 1.544 177.860 176.300 0.026 0.000 0.962 50 D CA 0.442 54.413 54.000 -0.049 0.000 0.855 50 D CB -0.009 40.775 40.800 -0.026 0.000 0.951 50 D HN 0.122 nan 8.370 nan 0.000 0.500 51 R N 0.218 120.806 120.500 0.148 0.000 2.195 51 R HA 0.243 4.582 4.340 -0.002 0.000 0.197 51 R C 0.237 176.693 176.300 0.261 0.000 0.990 51 R CA 0.157 56.361 56.100 0.172 0.000 1.048 51 R CB 0.896 31.259 30.300 0.105 0.000 0.997 51 R HN 0.070 nan 8.270 nan 0.000 0.502 52 V N 3.506 123.595 119.914 0.291 0.000 2.380 52 V HA 0.383 4.502 4.120 -0.002 0.000 0.286 52 V C -0.943 175.326 176.094 0.291 0.000 1.015 52 V CA -0.841 61.581 62.300 0.203 0.000 0.834 52 V CB 0.998 32.901 31.823 0.134 0.000 1.009 52 V HN 0.141 nan 8.190 nan 0.000 0.428 53 F N 1.183 121.177 119.950 0.074 0.000 2.664 53 F HA 0.801 5.326 4.527 -0.003 0.000 0.317 53 F C -0.615 175.233 175.800 0.079 0.000 1.108 53 F CA -1.332 56.699 58.000 0.052 0.000 0.957 53 F CB 1.160 40.164 39.000 0.007 0.000 1.365 53 F HN 0.265 nan 8.300 nan 0.000 0.475 54 D N 0.318 120.837 120.400 0.197 0.000 2.332 54 D HA 0.546 5.185 4.640 -0.002 0.000 0.252 54 D C -0.311 176.090 176.300 0.168 0.000 1.050 54 D CA 0.025 54.087 54.000 0.103 0.000 0.970 54 D CB 2.056 42.906 40.800 0.083 0.000 1.141 54 D HN 0.845 nan 8.370 nan 0.000 0.485 55 T N -2.716 111.901 114.554 0.105 0.000 2.865 55 T HA 0.636 4.985 4.350 -0.002 0.000 0.294 55 T C -2.722 172.018 174.700 0.068 0.000 1.119 55 T CA -1.654 60.511 62.100 0.108 0.000 1.007 55 T CB 1.054 69.988 68.868 0.111 0.000 1.225 55 T HN -0.052 nan 8.240 nan 0.000 0.515 56 P HA 0.245 nan 4.420 nan 0.000 0.271 56 P C -0.634 176.684 177.300 0.030 0.000 1.233 56 P CA -0.667 62.452 63.100 0.033 0.000 0.789 56 P CB 0.313 32.028 31.700 0.024 0.000 0.951 57 L N 1.403 122.635 121.223 0.016 0.000 2.401 57 L HA 0.474 4.813 4.340 -0.002 0.000 0.283 57 L C -0.587 176.282 176.870 -0.003 0.000 1.151 57 L CA 0.055 54.898 54.840 0.005 0.000 0.942 57 L CB -1.005 41.049 42.059 -0.009 0.000 1.283 57 L HN 0.424 nan 8.230 nan 0.000 0.442 58 A N 3.093 125.919 122.820 0.009 0.000 2.483 58 A HA 0.271 4.590 4.320 -0.002 0.000 0.298 58 A C 0.303 177.903 177.584 0.027 0.000 1.052 58 A CA -0.593 51.448 52.037 0.007 0.000 0.978 58 A CB 0.676 19.682 19.000 0.009 0.000 1.506 58 A HN 0.653 nan 8.150 nan 0.000 0.388 59 E N 0.630 120.845 120.200 0.025 0.000 2.097 59 E HA -0.154 4.195 4.350 -0.002 0.000 0.196 59 E C 2.107 178.737 176.600 0.050 0.000 1.000 59 E CA 1.981 58.410 56.400 0.048 0.000 0.804 59 E CB -0.004 29.729 29.700 0.054 0.000 0.740 59 E HN 0.682 nan 8.360 nan 0.000 0.454 60 S N -0.734 114.987 115.700 0.037 0.000 2.383 60 S HA -0.153 4.316 4.470 -0.002 0.000 0.229 60 S C 2.019 176.644 174.600 0.041 0.000 1.030 60 S CA 1.483 59.704 58.200 0.035 0.000 1.002 60 S CB -0.591 62.623 63.200 0.024 0.000 0.829 60 S HN 0.444 nan 8.310 nan 0.000 0.467 61 G N 0.812 109.636 108.800 0.040 0.000 2.421 61 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.217 61 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.217 61 G C 1.383 176.325 174.900 0.069 0.000 1.143 61 G CA 0.610 45.735 45.100 0.042 0.000 0.784 61 G HN 0.562 nan 8.290 nan 0.000 0.541 62 I N 1.196 121.825 120.570 0.099 0.000 2.252 62 I HA -0.069 4.100 4.170 -0.002 0.000 0.245 62 I C 3.026 179.264 176.117 0.202 0.000 1.102 62 I CA 1.011 62.420 61.300 0.181 0.000 1.385 62 I CB -0.278 37.820 38.000 0.163 0.000 1.064 62 I HN 0.243 nan 8.210 nan 0.000 0.414 63 G N 0.291 109.164 108.800 0.122 0.000 2.408 63 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.217 63 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.217 63 G C 1.704 176.659 174.900 0.091 0.000 1.150 63 G CA 0.771 45.932 45.100 0.102 0.000 0.776 63 G HN 0.491 nan 8.290 nan 0.000 0.542 64 G N 0.729 109.569 108.800 0.068 0.000 2.402 64 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.216 64 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.216 64 G C 1.728 176.652 174.900 0.041 0.000 1.162 64 G CA 0.885 46.011 45.100 0.043 0.000 0.777 64 G HN 0.354 nan 8.290 nan 0.000 0.539 65 L N 1.432 122.682 121.223 0.046 0.000 1.990 65 L HA -0.033 4.306 4.340 -0.002 0.000 0.213 65 L C 3.198 180.088 176.870 0.034 0.000 1.072 65 L CA 2.320 57.155 54.840 -0.008 0.000 0.755 65 L CB -0.670 41.344 42.059 -0.075 0.000 0.889 65 L HN 0.256 nan 8.230 nan 0.000 0.432 66 A N -0.590 122.346 122.820 0.193 0.000 1.940 66 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 66 A C 2.270 179.936 177.584 0.137 0.000 1.176 66 A CA 2.209 54.420 52.037 0.290 0.000 0.631 66 A CB -0.918 18.272 19.000 0.316 0.000 0.814 66 A HN 0.533 nan 8.150 nan 0.000 0.446 67 I N -0.573 120.046 120.570 0.082 0.000 2.142 67 I HA -0.215 3.954 4.170 -0.002 0.000 0.240 67 I C 2.783 178.907 176.117 0.012 0.000 1.078 67 I CA 1.239 62.560 61.300 0.034 0.000 1.343 67 I CB -0.844 37.165 38.000 0.015 0.000 1.046 67 I HN 0.406 nan 8.210 nan 0.000 0.405 68 G N 1.172 109.977 108.800 0.007 0.000 2.446 68 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 68 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 68 G C 1.722 176.646 174.900 0.041 0.000 1.168 68 G CA 0.628 45.726 45.100 -0.003 0.000 0.771 68 G HN 0.261 nan 8.290 nan 0.000 0.551 69 L N 0.713 121.979 121.223 0.071 0.000 2.013 69 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 69 L C 3.374 180.390 176.870 0.244 0.000 1.073 69 L CA 1.286 56.233 54.840 0.178 0.000 0.753 69 L CB -0.408 41.717 42.059 0.110 0.000 0.890 69 L HN 0.328 nan 8.230 nan 0.000 0.432 70 A N -0.512 122.387 122.820 0.132 0.000 2.067 70 A HA -0.068 4.251 4.320 -0.002 0.000 0.219 70 A C 2.187 179.772 177.584 0.001 0.000 1.158 70 A CA 0.959 53.028 52.037 0.055 0.000 0.661 70 A CB -0.495 18.501 19.000 -0.007 0.000 0.801 70 A HN 0.396 nan 8.150 nan 0.000 0.452 71 L N -1.002 120.219 121.223 -0.004 0.000 2.291 71 L HA -0.064 4.275 4.340 -0.002 0.000 0.214 71 L C 1.601 178.491 176.870 0.033 0.000 1.120 71 L CA 0.594 55.407 54.840 -0.044 0.000 0.799 71 L CB -0.135 41.824 42.059 -0.166 0.000 0.925 71 L HN 0.332 nan 8.230 nan 0.000 0.446 72 Q N -0.121 119.708 119.800 0.048 0.000 2.211 72 Q HA 0.187 4.526 4.340 -0.002 0.000 0.231 72 Q C 1.256 177.168 176.000 -0.146 0.000 0.865 72 Q CA 0.532 56.346 55.803 0.018 0.000 0.997 72 Q CB 0.814 29.616 28.738 0.107 0.000 1.101 72 Q HN 0.487 nan 8.270 nan 0.000 0.468 73 G N 0.307 109.046 108.800 -0.102 0.000 2.205 73 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.261 73 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.261 73 G C 0.109 174.864 174.900 -0.242 0.000 0.980 73 G CA 0.041 45.030 45.100 -0.185 0.000 0.632 73 G HN 0.322 nan 8.290 nan 0.000 0.533 74 F N -0.065 119.894 119.950 0.014 0.000 2.390 74 F HA 0.637 5.164 4.527 -0.001 0.000 0.307 74 F C 1.417 177.224 175.800 0.012 0.000 1.227 74 F CA -0.110 57.904 58.000 0.023 0.000 1.179 74 F CB 0.559 39.586 39.000 0.045 0.000 1.280 74 F HN 0.006 nan 8.300 nan 0.000 0.548 75 R N 1.816 122.472 120.500 0.261 0.000 2.494 75 R HA 0.369 4.709 4.340 -0.002 0.000 0.284 75 R C -2.909 173.462 176.300 0.118 0.000 1.525 75 R CA -1.880 54.295 56.100 0.125 0.000 1.460 75 R CB 0.418 30.761 30.300 0.072 0.000 1.134 75 R HN 0.179 nan 8.270 nan 0.000 0.592 76 P HA 0.000 nan 4.420 nan 0.000 0.268 76 P C -0.756 176.509 177.300 -0.058 0.000 1.204 76 P CA -0.121 63.066 63.100 0.146 0.000 0.768 76 P CB 1.195 33.056 31.700 0.269 0.000 0.842 77 V N 5.127 124.905 119.914 -0.226 0.000 2.384 77 V HA 0.235 4.354 4.120 -0.002 0.000 0.257 77 V C -1.973 173.774 176.094 -0.578 0.000 0.969 77 V CA -1.625 60.491 62.300 -0.307 0.000 0.910 77 V CB 0.815 32.499 31.823 -0.233 0.000 1.150 77 V HN 0.553 nan 8.190 nan 0.000 0.481 78 P HA 0.313 nan 4.420 nan 0.000 0.274 78 P C -0.585 176.461 177.300 -0.423 0.000 1.246 78 P CA -0.119 62.426 63.100 -0.925 0.000 0.795 78 P CB 1.814 33.091 31.700 -0.705 0.000 1.006 79 E N 0.964 120.974 120.200 -0.317 0.000 2.256 79 E HA 0.449 4.798 4.350 -0.002 0.000 0.268 79 E C -1.068 175.510 176.600 -0.037 0.000 0.877 79 E CA -0.756 55.562 56.400 -0.137 0.000 0.757 79 E CB 1.289 30.912 29.700 -0.128 0.000 1.183 79 E HN 0.324 nan 8.360 nan 0.000 0.418 80 I N 4.393 124.980 120.570 0.028 0.000 2.321 80 I HA 0.111 4.280 4.170 -0.002 0.000 0.291 80 I C 1.514 177.686 176.117 0.092 0.000 0.998 80 I CA -0.391 60.969 61.300 0.100 0.000 1.227 80 I CB 1.631 39.719 38.000 0.147 0.000 1.368 80 I HN 0.707 nan 8.210 nan 0.000 0.466 81 Q N 4.464 124.350 119.800 0.143 0.000 2.173 81 Q HA -0.128 4.211 4.340 -0.002 0.000 0.208 81 Q C -0.595 175.264 176.000 -0.235 0.000 0.989 81 Q CA 1.859 57.702 55.803 0.067 0.000 0.872 81 Q CB 0.261 29.180 28.738 0.303 0.000 0.909 81 Q HN 0.556 nan 8.270 nan 0.000 0.420 82 F N -2.860 117.048 119.950 -0.069 0.000 2.628 82 F HA 0.161 4.687 4.527 -0.002 0.000 0.309 82 F C -0.282 175.316 175.800 -0.338 0.000 1.108 82 F CA -0.932 56.873 58.000 -0.325 0.000 0.971 82 F CB 1.035 39.503 39.000 -0.887 0.000 1.279 82 F HN -0.169 nan 8.300 nan 0.000 0.441 83 F N 1.494 121.358 119.950 -0.143 0.000 2.641 83 F HA 0.114 4.641 4.527 -0.001 0.000 0.298 83 F C 1.883 177.525 175.800 -0.263 0.000 1.146 83 F CA 1.241 59.141 58.000 -0.166 0.000 1.464 83 F CB -0.330 38.598 39.000 -0.121 0.000 1.101 83 F HN 0.554 nan 8.300 nan 0.000 0.585 84 G N -1.246 107.292 108.800 -0.436 0.000 2.744 84 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.211 84 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.211 84 G C 0.847 175.575 174.900 -0.287 0.000 1.143 84 G CA 0.148 44.976 45.100 -0.454 0.000 0.788 84 G HN 0.281 nan 8.290 nan 0.000 0.534 85 F N -0.157 119.662 119.950 -0.219 0.000 2.639 85 F HA 0.305 4.833 4.527 0.001 0.000 0.300 85 F C 1.798 177.468 175.800 -0.218 0.000 1.109 85 F CA -1.452 56.460 58.000 -0.147 0.000 1.335 85 F CB -0.015 38.952 39.000 -0.055 0.000 1.014 85 F HN 0.032 nan 8.300 nan 0.000 0.537 86 V N -0.549 119.155 119.914 -0.350 0.000 2.809 86 V HA -0.254 3.866 4.120 -0.002 0.000 0.256 86 V C 2.091 178.050 176.094 -0.224 0.000 1.080 86 V CA 1.691 63.746 62.300 -0.409 0.000 1.102 86 V CB -0.496 30.754 31.823 -0.954 0.000 0.705 86 V HN 0.259 nan 8.190 nan 0.000 0.475 87 Y N 0.934 121.162 120.300 -0.120 0.000 2.193 87 Y HA -0.220 4.329 4.550 -0.002 0.000 0.285 87 Y C 2.462 178.341 175.900 -0.035 0.000 1.166 87 Y CA 1.949 60.008 58.100 -0.068 0.000 1.181 87 Y CB -0.712 37.723 38.460 -0.041 0.000 0.976 87 Y HN 0.342 nan 8.280 nan 0.000 0.520 88 E N -0.805 119.476 120.200 0.136 0.000 2.265 88 E HA -0.104 4.245 4.350 -0.002 0.000 0.196 88 E C 1.592 178.221 176.600 0.048 0.000 0.996 88 E CA 0.893 57.337 56.400 0.074 0.000 0.832 88 E CB -0.079 29.651 29.700 0.050 0.000 0.756 88 E HN 0.229 nan 8.360 nan 0.000 0.491 89 V N 0.148 120.083 119.914 0.035 0.000 3.159 89 V HA 0.061 4.180 4.120 -0.002 0.000 0.333 89 V C 0.921 177.029 176.094 0.023 0.000 1.424 89 V CA -0.016 62.301 62.300 0.029 0.000 1.125 89 V CB -0.031 31.811 31.823 0.032 0.000 1.075 89 V HN 0.169 nan 8.190 nan 0.000 0.482 90 M N 0.428 120.044 119.600 0.027 0.000 2.106 90 M HA -0.184 4.295 4.480 -0.002 0.000 0.259 90 M C 1.830 178.148 176.300 0.029 0.000 1.068 90 M CA 2.482 57.799 55.300 0.028 0.000 1.100 90 M CB -1.105 31.528 32.600 0.054 0.000 1.351 90 M HN 0.631 nan 8.290 nan 0.000 0.404 91 D N -0.091 120.327 120.400 0.030 0.000 2.097 91 D HA -0.103 4.536 4.640 -0.002 0.000 0.195 91 D C 1.871 178.187 176.300 0.026 0.000 0.989 91 D CA 1.771 55.786 54.000 0.026 0.000 0.827 91 D CB 0.175 40.989 40.800 0.023 0.000 0.966 91 D HN 0.196 nan 8.370 nan 0.000 0.456 92 S N -0.574 115.144 115.700 0.029 0.000 2.348 92 S HA -0.117 4.353 4.470 -0.002 0.000 0.221 92 S C 2.065 176.684 174.600 0.032 0.000 1.033 92 S CA 1.027 59.246 58.200 0.031 0.000 1.010 92 S CB -0.315 62.908 63.200 0.038 0.000 0.891 92 S HN 0.327 nan 8.310 nan 0.000 0.442 93 I N 0.871 121.461 120.570 0.033 0.000 2.090 93 I HA -0.234 3.935 4.170 -0.002 0.000 0.236 93 I C 2.295 178.428 176.117 0.028 0.000 1.064 93 I CA 1.187 62.508 61.300 0.034 0.000 1.324 93 I CB -0.544 37.481 38.000 0.041 0.000 1.044 93 I HN 0.385 nan 8.210 nan 0.000 0.399 94 C N 0.466 119.780 119.300 0.024 0.000 2.485 94 C HA 0.128 4.587 4.460 -0.002 0.000 0.278 94 C C 2.605 177.602 174.990 0.012 0.000 1.356 94 C CA 0.444 59.471 59.018 0.015 0.000 1.747 94 C CB -1.369 26.380 27.740 0.015 0.000 2.001 94 C HN 0.674 nan 8.230 nan 0.000 0.501 95 G N -0.860 107.951 108.800 0.018 0.000 2.939 95 G HA2 0.111 4.070 3.960 -0.002 0.000 0.210 95 G HA3 0.111 4.070 3.960 -0.002 0.000 0.210 95 G C 1.526 176.441 174.900 0.025 0.000 1.160 95 G CA 0.413 45.524 45.100 0.018 0.000 0.770 95 G HN 0.456 nan 8.290 nan 0.000 0.543 96 Q N -0.480 119.336 119.800 0.027 0.000 2.164 96 Q HA 0.153 4.492 4.340 -0.002 0.000 0.165 96 Q C 2.530 178.552 176.000 0.037 0.000 0.570 96 Q CA 0.511 56.332 55.803 0.031 0.000 0.759 96 Q CB -0.860 27.894 28.738 0.026 0.000 1.059 96 Q HN 0.515 nan 8.270 nan 0.000 0.464 97 M N 0.043 119.664 119.600 0.034 0.000 2.267 97 M HA 0.112 4.591 4.480 -0.002 0.000 0.263 97 M C 1.714 178.042 176.300 0.045 0.000 1.063 97 M CA 2.092 57.414 55.300 0.038 0.000 1.090 97 M CB -0.392 32.229 32.600 0.034 0.000 1.392 97 M HN 0.079 nan 8.290 nan 0.000 0.422 98 A N 0.998 123.840 122.820 0.037 0.000 2.208 98 A HA 0.095 4.414 4.320 -0.002 0.000 0.209 98 A C 1.969 179.576 177.584 0.038 0.000 1.161 98 A CA 0.451 52.507 52.037 0.031 0.000 0.782 98 A CB -0.309 18.698 19.000 0.011 0.000 0.816 98 A HN 0.678 nan 8.150 nan 0.000 0.477 99 R N -1.011 119.523 120.500 0.056 0.000 2.476 99 R HA 0.382 4.721 4.340 -0.002 0.000 0.276 99 R C 1.180 177.582 176.300 0.171 0.000 0.941 99 R CA -0.060 56.096 56.100 0.094 0.000 1.088 99 R CB 0.030 30.370 30.300 0.068 0.000 1.216 99 R HN 0.413 nan 8.270 nan 0.000 0.533 100 I N 1.283 121.931 120.570 0.130 0.000 2.226 100 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 100 I C 2.711 178.936 176.117 0.180 0.000 1.100 100 I CA 1.427 62.811 61.300 0.140 0.000 1.374 100 I CB -0.236 37.822 38.000 0.098 0.000 1.057 100 I HN 0.178 nan 8.210 nan 0.000 0.413 101 R N 0.323 120.934 120.500 0.184 0.000 2.081 101 R HA -0.251 4.088 4.340 -0.002 0.000 0.235 101 R C 2.562 178.963 176.300 0.168 0.000 1.131 101 R CA 1.794 58.002 56.100 0.179 0.000 0.960 101 R CB -0.466 29.933 30.300 0.164 0.000 0.856 101 R HN 0.346 nan 8.270 nan 0.000 0.436 102 Y N 0.959 121.295 120.300 0.061 0.000 2.163 102 Y HA -0.170 4.379 4.550 -0.002 0.000 0.288 102 Y C 2.358 178.287 175.900 0.048 0.000 1.136 102 Y CA 1.849 59.976 58.100 0.045 0.000 1.147 102 Y CB -0.209 38.273 38.460 0.036 0.000 0.987 102 Y HN -0.048 nan 8.280 nan 0.000 0.509 103 R N -0.010 120.607 120.500 0.195 0.000 2.237 103 R HA -0.089 4.251 4.340 -0.002 0.000 0.219 103 R C 0.906 177.223 176.300 0.028 0.000 1.080 103 R CA 1.634 57.790 56.100 0.093 0.000 0.995 103 R CB -0.329 30.074 30.300 0.172 0.000 0.875 103 R HN 0.535 nan 8.270 nan 0.000 0.462 104 T N -4.138 110.450 114.554 0.056 0.000 3.182 104 T HA 0.231 4.580 4.350 -0.002 0.000 0.277 104 T C 0.844 175.543 174.700 -0.002 0.000 1.013 104 T CA 0.153 62.296 62.100 0.072 0.000 0.900 104 T CB 0.950 69.945 68.868 0.212 0.000 1.098 104 T HN 0.242 nan 8.240 nan 0.000 0.543 105 G N 0.860 109.623 108.800 -0.063 0.000 2.379 105 G HA2 0.073 4.032 3.960 -0.002 0.000 0.297 105 G HA3 0.073 4.032 3.960 -0.002 0.000 0.297 105 G C 1.197 176.070 174.900 -0.044 0.000 1.004 105 G CA 0.591 45.642 45.100 -0.082 0.000 0.921 105 G HN 1.815 nan 8.290 nan 0.000 0.511 106 G N -0.783 108.012 108.800 -0.008 0.000 2.258 106 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.233 106 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.233 106 G C 1.306 176.188 174.900 -0.031 0.000 1.006 106 G CA 1.286 46.381 45.100 -0.009 0.000 0.620 106 G HN 1.451 nan 8.290 nan 0.000 0.511 107 R N 0.213 120.670 120.500 -0.071 0.000 2.113 107 R HA 0.002 4.341 4.340 -0.002 0.000 0.244 107 R C 0.619 176.752 176.300 -0.279 0.000 1.142 107 R CA 1.772 57.744 56.100 -0.214 0.000 0.953 107 R CB -0.480 29.652 30.300 -0.281 0.000 0.860 107 R HN 0.507 nan 8.270 nan 0.000 0.438 108 Y N -1.186 119.164 120.300 0.083 0.000 2.562 108 Y HA 0.397 4.947 4.550 -0.001 0.000 0.343 108 Y C -0.099 175.925 175.900 0.208 0.000 1.025 108 Y CA -0.748 57.436 58.100 0.139 0.000 1.082 108 Y CB 1.773 40.281 38.460 0.079 0.000 1.264 108 Y HN 0.306 nan 8.280 nan 0.000 0.478 109 H N -1.152 118.043 119.070 0.209 0.000 2.977 109 H HA 0.719 5.274 4.556 -0.001 0.000 0.350 109 H C -1.468 173.927 175.328 0.111 0.000 1.238 109 H CA -1.389 54.735 56.048 0.127 0.000 1.124 109 H CB 1.568 31.379 29.762 0.081 0.000 1.866 109 H HN 0.386 nan 8.280 nan 0.000 0.550 110 M N 2.589 122.191 119.600 0.004 0.000 2.065 110 M HA 0.211 4.690 4.480 -0.002 0.000 0.308 110 M C -2.726 173.549 176.300 -0.042 0.000 0.939 110 M CA -1.899 53.363 55.300 -0.063 0.000 0.890 110 M CB 1.448 34.057 32.600 0.015 0.000 1.383 110 M HN 0.536 nan 8.290 nan 0.000 0.381 111 P HA 0.299 nan 4.420 nan 0.000 0.230 111 P C -0.576 176.722 177.300 -0.004 0.000 1.791 111 P CA 0.222 63.315 63.100 -0.011 0.000 1.020 111 P CB -0.309 31.385 31.700 -0.010 0.000 1.977 112 I N 0.652 121.223 120.570 0.001 0.000 2.493 112 I HA 0.384 4.553 4.170 -0.002 0.000 0.298 112 I C 0.253 176.358 176.117 -0.021 0.000 0.998 112 I CA -0.489 60.809 61.300 -0.003 0.000 1.137 112 I CB 2.258 40.265 38.000 0.012 0.000 1.310 112 I HN -0.103 nan 8.210 nan 0.000 0.445 113 T N 6.220 120.741 114.554 -0.054 0.000 2.840 113 T HA 0.563 4.912 4.350 -0.002 0.000 0.287 113 T C -0.321 174.324 174.700 -0.092 0.000 0.991 113 T CA -0.325 61.735 62.100 -0.068 0.000 0.964 113 T CB 1.018 69.823 68.868 -0.105 0.000 0.954 113 T HN 0.248 nan 8.240 nan 0.000 0.438 114 I N 3.360 123.900 120.570 -0.049 0.000 2.336 114 I HA 0.432 4.601 4.170 -0.002 0.000 0.292 114 I C 0.559 176.670 176.117 -0.010 0.000 0.991 114 I CA -0.718 60.554 61.300 -0.047 0.000 1.227 114 I CB 1.157 39.157 38.000 0.000 0.000 1.366 114 I HN 0.287 nan 8.210 nan 0.000 0.466 115 R N 3.846 124.331 120.500 -0.025 0.000 2.474 115 R HA 0.695 5.034 4.340 -0.002 0.000 0.295 115 R C -0.735 175.593 176.300 0.047 0.000 0.980 115 R CA -0.554 55.576 56.100 0.050 0.000 0.934 115 R CB 1.959 32.265 30.300 0.010 0.000 1.101 115 R HN 0.574 nan 8.270 nan 0.000 0.469 116 S N 2.900 118.633 115.700 0.055 0.000 2.582 116 S HA 0.350 4.819 4.470 -0.002 0.000 0.287 116 S C -2.845 171.778 174.600 0.038 0.000 1.146 116 S CA -1.182 57.049 58.200 0.051 0.000 0.941 116 S CB 1.649 64.931 63.200 0.137 0.000 1.115 116 S HN 0.370 nan 8.310 nan 0.000 0.458 117 P HA 0.602 nan 4.420 nan 0.000 0.282 117 P C -1.045 176.318 177.300 0.106 0.000 1.249 117 P CA -0.305 62.777 63.100 -0.030 0.000 0.806 117 P CB 0.508 32.140 31.700 -0.113 0.000 0.984 118 F N -1.699 118.111 119.950 -0.233 0.000 2.817 118 F HA 0.788 5.314 4.527 -0.002 0.000 0.317 118 F C -0.624 174.900 175.800 -0.460 0.000 1.168 118 F CA -0.684 57.202 58.000 -0.191 0.000 0.911 118 F CB 0.799 39.726 39.000 -0.122 0.000 1.337 118 F HN 0.803 nan 8.300 nan 0.000 0.464 119 G N -0.280 108.049 108.800 -0.786 0.000 2.576 119 G HA2 0.513 4.472 3.960 -0.002 0.000 0.686 119 G HA3 0.513 4.472 3.960 -0.002 0.000 0.686 119 G C -0.774 173.858 174.900 -0.446 0.000 1.242 119 G CA -0.261 44.164 45.100 -1.127 0.000 0.819 119 G HN 1.890 nan 8.290 nan 0.000 0.655 120 G N -1.569 107.200 108.800 -0.052 0.000 2.887 120 G HA2 0.882 4.841 3.960 -0.002 0.000 0.277 120 G HA3 0.882 4.841 3.960 -0.002 0.000 0.277 120 G C 1.161 176.186 174.900 0.209 0.000 1.346 120 G CA 0.747 45.942 45.100 0.160 0.000 1.058 120 G HN 2.541 nan 8.290 nan 0.000 0.535 121 G N -2.684 106.240 108.800 0.206 0.000 2.159 121 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.227 121 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.227 121 G C 0.670 175.701 174.900 0.219 0.000 0.986 121 G CA 0.885 46.100 45.100 0.191 0.000 0.651 121 G HN 1.972 nan 8.290 nan 0.000 0.523 122 V N -3.903 116.137 119.914 0.210 0.000 3.253 122 V HA 0.529 4.648 4.120 -0.002 0.000 0.320 122 V C 0.924 177.206 176.094 0.312 0.000 1.442 122 V CA 0.547 62.997 62.300 0.249 0.000 1.097 122 V CB -0.816 31.121 31.823 0.189 0.000 1.008 122 V HN 0.784 nan 8.190 nan 0.000 0.463 123 H N 0.929 120.050 119.070 0.084 0.000 2.839 123 H HA -0.134 4.421 4.556 -0.002 0.000 0.298 123 H C 0.803 176.138 175.328 0.011 0.000 1.224 123 H CA 0.954 57.037 56.048 0.058 0.000 1.144 123 H CB -2.165 27.629 29.762 0.053 0.000 1.372 123 H HN 0.918 nan 8.280 nan 0.000 0.408 124 T N -1.305 113.265 114.554 0.028 0.000 2.849 124 T HA 0.526 4.875 4.350 -0.002 0.000 0.284 124 T C -1.525 173.048 174.700 -0.212 0.000 1.004 124 T CA -1.316 60.715 62.100 -0.115 0.000 1.021 124 T CB 2.170 70.948 68.868 -0.150 0.000 1.013 124 T HN 0.122 nan 8.240 nan 0.000 0.527 125 P HA 0.221 nan 4.420 nan 0.000 0.277 125 P C -0.040 177.111 177.300 -0.248 0.000 1.271 125 P CA -0.615 62.300 63.100 -0.310 0.000 0.795 125 P CB 0.380 31.872 31.700 -0.348 0.000 1.101 126 E N 0.005 120.140 120.200 -0.108 0.000 2.565 126 E HA -0.114 4.235 4.350 -0.002 0.000 0.268 126 E C 0.185 176.844 176.600 0.098 0.000 1.000 126 E CA 0.148 56.520 56.400 -0.048 0.000 0.964 126 E CB -0.251 29.420 29.700 -0.048 0.000 0.955 126 E HN 0.370 nan 8.360 nan 0.000 0.459 127 L N 2.752 123.981 121.223 0.010 0.000 3.976 127 L HA -0.302 4.037 4.340 -0.002 0.000 0.418 127 L C 0.171 176.946 176.870 -0.158 0.000 1.177 127 L CA 0.582 55.419 54.840 -0.005 0.000 0.968 127 L CB -1.490 40.649 42.059 0.133 0.000 1.933 127 L HN 0.696 nan 8.230 nan 0.000 0.976 128 H N -3.001 115.841 119.070 -0.380 0.000 2.729 128 H HA 0.208 4.763 4.556 -0.002 0.000 0.263 128 H C 1.796 176.926 175.328 -0.329 0.000 0.961 128 H CA 1.055 56.793 56.048 -0.517 0.000 1.217 128 H CB 0.602 29.953 29.762 -0.685 0.000 1.447 128 H HN 0.242 nan 8.280 nan 0.000 0.496 129 S N -0.046 115.429 115.700 -0.375 0.000 2.512 129 S HA 0.054 4.523 4.470 -0.002 0.000 0.216 129 S C -0.093 174.198 174.600 -0.515 0.000 1.006 129 S CA -0.258 57.638 58.200 -0.508 0.000 0.915 129 S CB 0.355 63.102 63.200 -0.756 0.000 0.824 129 S HN 0.334 nan 8.310 nan 0.000 0.497 130 D N 2.496 122.618 120.400 -0.464 0.000 2.515 130 D HA 0.071 4.710 4.640 -0.002 0.000 0.232 130 D C -0.277 176.097 176.300 0.123 0.000 1.157 130 D CA 0.874 54.798 54.000 -0.126 0.000 0.871 130 D CB 0.342 41.111 40.800 -0.051 0.000 1.200 130 D HN -0.012 nan 8.370 nan 0.000 0.466 131 S N 1.239 117.085 115.700 0.243 0.000 2.461 131 S HA 0.301 4.770 4.470 -0.002 0.000 0.322 131 S C 0.582 175.295 174.600 0.189 0.000 1.063 131 S CA -0.620 57.758 58.200 0.296 0.000 1.120 131 S CB 0.325 63.750 63.200 0.375 0.000 0.968 131 S HN 0.314 nan 8.310 nan 0.000 0.467 132 L N 2.552 123.875 121.223 0.166 0.000 2.857 132 L HA 0.188 4.527 4.340 -0.002 0.000 0.249 132 L C 2.201 179.165 176.870 0.157 0.000 1.172 132 L CA -0.134 54.773 54.840 0.111 0.000 0.980 132 L CB 0.014 42.008 42.059 -0.109 0.000 1.299 132 L HN 0.541 nan 8.230 nan 0.000 0.535 133 E N 1.087 121.324 120.200 0.060 0.000 2.331 133 E HA -0.172 4.177 4.350 -0.002 0.000 0.199 133 E C 1.744 178.320 176.600 -0.040 0.000 1.008 133 E CA 1.402 57.756 56.400 -0.075 0.000 0.843 133 E CB -0.308 29.209 29.700 -0.305 0.000 0.761 133 E HN 0.394 nan 8.360 nan 0.000 0.507 134 G N 1.673 110.481 108.800 0.012 0.000 2.422 134 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.218 134 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.218 134 G C 1.790 176.701 174.900 0.019 0.000 1.140 134 G CA 0.885 45.994 45.100 0.014 0.000 0.775 134 G HN 0.247 nan 8.290 nan 0.000 0.545 135 L N 0.758 122.005 121.223 0.040 0.000 2.005 135 L HA -0.087 4.252 4.340 -0.002 0.000 0.207 135 L C 3.114 180.001 176.870 0.029 0.000 1.072 135 L CA 1.385 56.249 54.840 0.040 0.000 0.744 135 L CB -0.905 41.177 42.059 0.038 0.000 0.895 135 L HN 0.236 nan 8.230 nan 0.000 0.433 136 V N -2.347 117.593 119.914 0.043 0.000 2.626 136 V HA -0.100 4.019 4.120 -0.002 0.000 0.252 136 V C 2.505 178.591 176.094 -0.013 0.000 1.067 136 V CA 1.376 63.694 62.300 0.030 0.000 1.081 136 V CB -1.271 30.592 31.823 0.066 0.000 0.686 136 V HN 0.332 nan 8.190 nan 0.000 0.468 137 A N -0.326 122.474 122.820 -0.034 0.000 2.172 137 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 137 A C 2.142 179.705 177.584 -0.034 0.000 1.154 137 A CA 1.517 53.522 52.037 -0.054 0.000 0.701 137 A CB -0.510 18.443 19.000 -0.078 0.000 0.789 137 A HN 0.697 nan 8.150 nan 0.000 0.465 138 Q N -1.337 118.452 119.800 -0.018 0.000 2.360 138 Q HA 0.044 4.383 4.340 -0.002 0.000 0.202 138 Q C 0.255 176.244 176.000 -0.017 0.000 0.915 138 Q CA 0.043 55.838 55.803 -0.014 0.000 0.943 138 Q CB 0.289 29.026 28.738 -0.002 0.000 1.064 138 Q HN 0.595 nan 8.270 nan 0.000 0.511 139 Q N 1.705 121.494 119.800 -0.018 0.000 2.368 139 Q HA 0.250 4.589 4.340 -0.002 0.000 0.256 139 Q C -2.562 173.418 176.000 -0.033 0.000 0.980 139 Q CA -2.430 53.359 55.803 -0.024 0.000 0.887 139 Q CB 1.129 29.860 28.738 -0.013 0.000 1.221 139 Q HN -0.141 nan 8.270 nan 0.000 0.458 140 P HA 0.153 nan 4.420 nan 0.000 0.264 140 P C 0.286 177.556 177.300 -0.049 0.000 1.183 140 P CA 1.106 64.172 63.100 -0.055 0.000 0.763 140 P CB 0.785 32.432 31.700 -0.088 0.000 0.807 141 G N 1.185 109.969 108.800 -0.026 0.000 2.179 141 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.220 141 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.220 141 G C -0.224 174.678 174.900 0.004 0.000 0.990 141 G CA -0.457 44.641 45.100 -0.004 0.000 0.646 141 G HN 0.452 nan 8.290 nan 0.000 0.517 142 L N -0.289 120.930 121.223 -0.007 0.000 2.319 142 L HA 0.767 5.107 4.340 -0.002 0.000 0.267 142 L C 0.037 176.897 176.870 -0.017 0.000 1.011 142 L CA -1.072 53.764 54.840 -0.007 0.000 0.818 142 L CB 2.053 44.105 42.059 -0.011 0.000 1.316 142 L HN -0.015 nan 8.230 nan 0.000 0.432 143 K N 1.192 121.580 120.400 -0.020 0.000 2.471 143 K HA 0.594 4.913 4.320 -0.002 0.000 0.252 143 K C -1.611 174.959 176.600 -0.051 0.000 0.938 143 K CA -0.619 55.650 56.287 -0.031 0.000 0.796 143 K CB 2.696 35.188 32.500 -0.013 0.000 1.161 143 K HN 0.180 nan 8.250 nan 0.000 0.425 144 V N 3.195 123.057 119.914 -0.087 0.000 2.417 144 V HA 0.431 4.550 4.120 -0.002 0.000 0.291 144 V C -0.419 175.580 176.094 -0.157 0.000 1.024 144 V CA -0.903 61.312 62.300 -0.142 0.000 0.861 144 V CB 1.658 33.369 31.823 -0.187 0.000 0.985 144 V HN 0.448 nan 8.190 nan 0.000 0.436 145 V N 6.113 125.925 119.914 -0.169 0.000 2.604 145 V HA 0.577 4.696 4.120 -0.002 0.000 0.305 145 V C -0.432 175.468 176.094 -0.324 0.000 1.043 145 V CA -0.417 61.779 62.300 -0.174 0.000 0.888 145 V CB 2.149 33.946 31.823 -0.043 0.000 0.995 145 V HN 0.752 nan 8.190 nan 0.000 0.429 146 I N 6.520 126.932 120.570 -0.264 0.000 2.583 146 I HA 0.320 4.489 4.170 -0.002 0.000 0.276 146 I C -2.465 173.570 176.117 -0.136 0.000 1.089 146 I CA -1.443 59.716 61.300 -0.235 0.000 1.103 146 I CB 2.246 40.204 38.000 -0.070 0.000 1.209 146 I HN 0.452 nan 8.210 nan 0.000 0.484 147 P HA 0.153 nan 4.420 nan 0.000 0.274 147 P C 0.319 177.615 177.300 -0.008 0.000 1.237 147 P CA -0.148 62.901 63.100 -0.085 0.000 0.793 147 P CB 1.642 33.284 31.700 -0.095 0.000 0.977 148 S N -1.034 114.703 115.700 0.061 0.000 2.604 148 S HA 0.152 4.621 4.470 -0.002 0.000 0.235 148 S C 0.614 175.334 174.600 0.200 0.000 1.043 148 S CA 0.083 58.336 58.200 0.088 0.000 0.997 148 S CB -0.453 62.791 63.200 0.073 0.000 0.956 148 S HN 0.672 nan 8.310 nan 0.000 0.535 149 T N -1.361 113.319 114.554 0.211 0.000 2.906 149 T HA 0.635 4.984 4.350 -0.002 0.000 0.295 149 T C -2.740 172.047 174.700 0.145 0.000 1.075 149 T CA -1.800 60.476 62.100 0.293 0.000 1.005 149 T CB 1.621 70.686 68.868 0.329 0.000 1.136 149 T HN -0.274 nan 8.240 nan 0.000 0.498 150 P HA -0.079 nan 4.420 nan 0.000 0.215 150 P C 1.067 178.445 177.300 0.130 0.000 1.153 150 P CA 0.799 63.905 63.100 0.011 0.000 0.853 150 P CB -0.150 31.488 31.700 -0.103 0.000 0.788 151 Y N 1.027 121.384 120.300 0.094 0.000 2.097 151 Y HA -0.238 4.311 4.550 -0.001 0.000 0.282 151 Y C 1.888 177.918 175.900 0.216 0.000 1.152 151 Y CA 1.840 60.042 58.100 0.170 0.000 1.136 151 Y CB -0.900 37.631 38.460 0.117 0.000 0.975 151 Y HN -0.107 nan 8.280 nan 0.000 0.498 152 D N -0.008 120.543 120.400 0.252 0.000 2.178 152 D HA -0.156 4.483 4.640 -0.002 0.000 0.201 152 D C 2.229 178.589 176.300 0.101 0.000 0.980 152 D CA 1.292 55.390 54.000 0.164 0.000 0.842 152 D CB -0.458 40.458 40.800 0.193 0.000 0.948 152 D HN 0.512 nan 8.370 nan 0.000 0.472 153 A N 0.923 123.815 122.820 0.119 0.000 1.898 153 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 153 A C 2.110 179.761 177.584 0.112 0.000 1.181 153 A CA 1.642 53.796 52.037 0.195 0.000 0.620 153 A CB -0.353 18.753 19.000 0.177 0.000 0.819 153 A HN 0.164 nan 8.150 nan 0.000 0.442 154 K N -0.745 119.630 120.400 -0.042 0.000 2.031 154 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 154 K C 2.057 178.420 176.600 -0.395 0.000 1.049 154 K CA 1.237 57.394 56.287 -0.216 0.000 0.939 154 K CB -0.534 31.819 32.500 -0.245 0.000 0.717 154 K HN 0.338 nan 8.250 nan 0.000 0.438 155 G N 1.335 109.867 108.800 -0.447 0.000 2.422 155 G HA2 -0.202 3.758 3.960 -0.002 0.000 0.218 155 G HA3 -0.202 3.758 3.960 -0.002 0.000 0.218 155 G C 1.479 176.279 174.900 -0.166 0.000 1.146 155 G CA 0.669 45.516 45.100 -0.422 0.000 0.769 155 G HN 0.209 nan 8.290 nan 0.000 0.547 156 L N -0.549 120.655 121.223 -0.033 0.000 2.072 156 L HA 0.064 4.403 4.340 -0.002 0.000 0.205 156 L C 2.641 179.521 176.870 0.017 0.000 1.079 156 L CA 0.171 55.053 54.840 0.071 0.000 0.752 156 L CB -0.349 41.843 42.059 0.221 0.000 0.906 156 L HN 0.181 nan 8.230 nan 0.000 0.436 157 L N 0.273 121.423 121.223 -0.122 0.000 2.046 157 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 157 L C 2.316 179.012 176.870 -0.291 0.000 1.077 157 L CA 1.764 56.331 54.840 -0.456 0.000 0.747 157 L CB -0.405 41.233 42.059 -0.702 0.000 0.896 157 L HN 0.095 nan 8.230 nan 0.000 0.432 158 I N -1.326 119.097 120.570 -0.245 0.000 2.208 158 I HA -0.322 3.847 4.170 -0.002 0.000 0.245 158 I C 2.356 178.392 176.117 -0.135 0.000 1.097 158 I CA 1.455 62.635 61.300 -0.200 0.000 1.363 158 I CB -0.383 37.475 38.000 -0.236 0.000 1.051 158 I HN 0.197 nan 8.210 nan 0.000 0.413 159 S N 0.437 116.074 115.700 -0.106 0.000 2.402 159 S HA -0.096 4.373 4.470 -0.002 0.000 0.229 159 S C 2.173 176.748 174.600 -0.041 0.000 1.021 159 S CA 1.209 59.377 58.200 -0.052 0.000 0.974 159 S CB -0.208 62.981 63.200 -0.020 0.000 0.800 159 S HN 0.539 nan 8.310 nan 0.000 0.484 160 A N 1.316 124.103 122.820 -0.056 0.000 1.897 160 A HA 0.071 4.390 4.320 -0.002 0.000 0.215 160 A C 2.001 179.544 177.584 -0.068 0.000 1.181 160 A CA 0.886 52.898 52.037 -0.042 0.000 0.620 160 A CB -0.560 18.424 19.000 -0.027 0.000 0.821 160 A HN 0.482 nan 8.150 nan 0.000 0.443 161 I N -0.959 119.544 120.570 -0.112 0.000 2.394 161 I HA -0.216 3.953 4.170 -0.002 0.000 0.251 161 I C 2.681 178.767 176.117 -0.052 0.000 1.136 161 I CA 1.063 62.304 61.300 -0.097 0.000 1.425 161 I CB -0.274 37.646 38.000 -0.133 0.000 1.079 161 I HN 0.275 nan 8.210 nan 0.000 0.425 162 R N 0.309 120.781 120.500 -0.046 0.000 2.115 162 R HA -0.062 4.277 4.340 -0.002 0.000 0.226 162 R C 0.932 177.234 176.300 0.005 0.000 1.100 162 R CA 0.305 56.394 56.100 -0.020 0.000 0.980 162 R CB -0.277 30.009 30.300 -0.024 0.000 0.875 162 R HN 0.313 nan 8.270 nan 0.000 0.445 163 D N 0.874 121.276 120.400 0.004 0.000 2.478 163 D HA -0.090 4.549 4.640 -0.002 0.000 0.234 163 D C 0.076 176.406 176.300 0.051 0.000 1.154 163 D CA 0.536 54.550 54.000 0.023 0.000 0.874 163 D CB 0.561 41.371 40.800 0.017 0.000 1.198 163 D HN 0.064 nan 8.370 nan 0.000 0.455 164 N N 2.344 121.093 118.700 0.081 0.000 2.270 164 N HA 0.053 4.792 4.740 -0.002 0.000 0.198 164 N C -0.612 175.010 175.510 0.187 0.000 1.117 164 N CA 0.097 53.249 53.050 0.170 0.000 0.845 164 N CB 0.625 39.230 38.487 0.198 0.000 0.980 164 N HN 0.454 nan 8.380 nan 0.000 0.486 165 D N 0.561 121.022 120.400 0.102 0.000 2.419 165 D HA 0.322 4.961 4.640 -0.002 0.000 0.234 165 D C -2.707 173.622 176.300 0.049 0.000 1.014 165 D CA -1.477 52.574 54.000 0.085 0.000 0.919 165 D CB 2.195 43.038 40.800 0.071 0.000 1.366 165 D HN -0.174 nan 8.370 nan 0.000 0.490 166 P HA 0.021 nan 4.420 nan 0.000 0.262 166 P C -0.737 176.571 177.300 0.013 0.000 1.182 166 P CA 0.095 63.209 63.100 0.023 0.000 0.761 166 P CB 0.553 32.268 31.700 0.025 0.000 0.795 167 V N 5.424 125.342 119.914 0.006 0.000 2.686 167 V HA 0.392 4.511 4.120 -0.002 0.000 0.306 167 V C 0.064 176.161 176.094 0.005 0.000 1.065 167 V CA -0.515 61.789 62.300 0.005 0.000 0.894 167 V CB 2.090 33.922 31.823 0.015 0.000 1.004 167 V HN 0.367 nan 8.190 nan 0.000 0.424 168 I N 4.495 125.055 120.570 -0.016 0.000 2.339 168 I HA 0.401 4.570 4.170 -0.002 0.000 0.290 168 I C -1.006 175.083 176.117 -0.045 0.000 0.994 168 I CA -0.297 60.973 61.300 -0.050 0.000 1.191 168 I CB 1.346 39.277 38.000 -0.115 0.000 1.343 168 I HN 0.559 nan 8.210 nan 0.000 0.458 169 F N 7.961 127.798 119.950 -0.187 0.000 2.308 169 F HA 0.473 4.999 4.527 -0.002 0.000 0.370 169 F C -0.570 175.103 175.800 -0.212 0.000 1.100 169 F CA -0.522 57.377 58.000 -0.169 0.000 1.108 169 F CB 0.557 39.488 39.000 -0.115 0.000 1.293 169 F HN 0.230 nan 8.300 nan 0.000 0.478 170 L N 5.948 126.878 121.223 -0.488 0.000 2.290 170 L HA 0.361 4.700 4.340 -0.002 0.000 0.284 170 L C -0.493 176.246 176.870 -0.219 0.000 1.078 170 L CA -0.296 54.276 54.840 -0.448 0.000 0.815 170 L CB 0.990 42.537 42.059 -0.853 0.000 1.162 170 L HN 0.523 nan 8.230 nan 0.000 0.435 171 E N 2.549 122.735 120.200 -0.024 0.000 2.155 171 E HA 0.231 4.580 4.350 -0.002 0.000 0.264 171 E C -0.728 175.650 176.600 -0.371 0.000 0.886 171 E CA -0.709 55.576 56.400 -0.192 0.000 0.752 171 E CB 1.482 31.062 29.700 -0.199 0.000 1.133 171 E HN 0.389 nan 8.360 nan 0.000 0.414 172 H N 4.413 123.159 119.070 -0.539 0.000 2.929 172 H HA 0.043 4.598 4.556 -0.001 0.000 0.317 172 H C 1.038 175.882 175.328 -0.808 0.000 1.031 172 H CA 0.353 55.883 56.048 -0.864 0.000 1.466 172 H CB 0.787 30.162 29.762 -0.644 0.000 1.482 172 H HN 0.691 nan 8.280 nan 0.000 0.561 173 L N 4.017 124.782 121.223 -0.764 0.000 2.081 173 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 173 L C 2.582 179.365 176.870 -0.145 0.000 1.080 173 L CA 1.479 56.029 54.840 -0.485 0.000 0.754 173 L CB -0.221 41.662 42.059 -0.293 0.000 0.893 173 L HN 0.545 nan 8.230 nan 0.000 0.433 174 K N 0.489 120.945 120.400 0.092 0.000 2.296 174 K HA -0.057 4.262 4.320 -0.002 0.000 0.200 174 K C 1.839 178.461 176.600 0.038 0.000 1.048 174 K CA 0.598 56.949 56.287 0.107 0.000 0.966 174 K CB 0.201 32.787 32.500 0.143 0.000 0.754 174 K HN 0.325 nan 8.250 nan 0.000 0.466 175 L N 0.110 121.323 121.223 -0.016 0.000 2.567 175 L HA 0.009 4.348 4.340 -0.002 0.000 0.225 175 L C 1.470 178.361 176.870 0.034 0.000 1.119 175 L CA -0.115 54.733 54.840 0.015 0.000 0.871 175 L CB -0.218 41.828 42.059 -0.020 0.000 1.036 175 L HN 0.085 nan 8.230 nan 0.000 0.459 176 Y N 1.521 121.789 120.300 -0.052 0.000 2.114 176 Y HA -0.227 4.322 4.550 -0.002 0.000 0.282 176 Y C 1.660 177.522 175.900 -0.064 0.000 1.165 176 Y CA 1.355 59.403 58.100 -0.087 0.000 1.148 176 Y CB -0.088 38.275 38.460 -0.161 0.000 0.972 176 Y HN 0.120 nan 8.280 nan 0.000 0.504 177 R N -1.122 119.467 120.500 0.147 0.000 2.661 177 R HA 0.199 4.538 4.340 -0.002 0.000 0.429 177 R C 1.059 177.410 176.300 0.085 0.000 1.044 177 R CA 0.632 56.777 56.100 0.075 0.000 1.065 177 R CB 0.231 30.573 30.300 0.071 0.000 1.377 177 R HN 0.154 nan 8.270 nan 0.000 0.600 178 S N 0.136 115.919 115.700 0.139 0.000 2.503 178 S HA 0.136 4.605 4.470 -0.002 0.000 0.217 178 S C 0.331 175.119 174.600 0.313 0.000 0.999 178 S CA -0.116 58.197 58.200 0.188 0.000 0.914 178 S CB -0.241 63.047 63.200 0.146 0.000 0.782 178 S HN 0.342 nan 8.310 nan 0.000 0.520 179 F N -0.617 119.310 119.950 -0.037 0.000 2.725 179 F HA 0.681 5.207 4.527 -0.002 0.000 0.309 179 F C -0.988 174.812 175.800 -0.000 0.000 1.132 179 F CA -1.720 56.263 58.000 -0.028 0.000 0.957 179 F CB 0.719 39.685 39.000 -0.056 0.000 1.286 179 F HN -0.227 nan 8.300 nan 0.000 0.440 180 R N 1.505 121.998 120.500 -0.012 0.000 2.596 180 R HA 0.722 5.061 4.340 -0.002 0.000 0.267 180 R C -1.132 175.146 176.300 -0.036 0.000 1.026 180 R CA -1.008 55.034 56.100 -0.096 0.000 1.087 180 R CB 1.642 31.935 30.300 -0.012 0.000 1.132 180 R HN 0.858 nan 8.270 nan 0.000 0.531 181 Q N 0.950 120.723 119.800 -0.046 0.000 2.438 181 Q HA 0.108 4.447 4.340 -0.002 0.000 0.272 181 Q C -1.654 174.371 176.000 0.042 0.000 0.994 181 Q CA -0.718 55.105 55.803 0.034 0.000 0.887 181 Q CB 2.076 30.849 28.738 0.058 0.000 1.432 181 Q HN 0.453 nan 8.270 nan 0.000 0.392 182 E N 1.664 121.896 120.200 0.053 0.000 2.351 182 E HA 0.293 4.642 4.350 -0.002 0.000 0.266 182 E C -1.617 175.047 176.600 0.107 0.000 1.031 182 E CA 0.261 56.694 56.400 0.055 0.000 0.911 182 E CB 0.847 30.563 29.700 0.028 0.000 0.986 182 E HN 0.337 nan 8.360 nan 0.000 0.446 183 V N 8.022 128.010 119.914 0.125 0.000 2.482 183 V HA 0.331 4.450 4.120 -0.002 0.000 0.295 183 V C -2.228 173.971 176.094 0.175 0.000 1.026 183 V CA -2.071 60.355 62.300 0.209 0.000 0.856 183 V CB 1.823 33.762 31.823 0.192 0.000 1.001 183 V HN 0.751 nan 8.190 nan 0.000 0.424 184 P HA 0.104 nan 4.420 nan 0.000 0.264 184 P C -0.440 176.975 177.300 0.191 0.000 1.183 184 P CA 0.074 63.253 63.100 0.132 0.000 0.763 184 P CB 0.505 32.225 31.700 0.033 0.000 0.807 185 E N 1.783 122.057 120.200 0.123 0.000 2.366 185 E HA 0.540 4.889 4.350 -0.002 0.000 0.266 185 E C 0.930 177.600 176.600 0.117 0.000 1.051 185 E CA 0.455 56.917 56.400 0.104 0.000 0.884 185 E CB 0.147 29.886 29.700 0.066 0.000 1.006 185 E HN 0.695 nan 8.360 nan 0.000 0.417 186 G N 1.493 110.348 108.800 0.091 0.000 2.631 186 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.504 186 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.504 186 G C -0.899 174.049 174.900 0.080 0.000 1.306 186 G CA -0.454 44.694 45.100 0.079 0.000 0.897 186 G HN 0.699 nan 8.290 nan 0.000 0.520 187 E N -0.643 119.588 120.200 0.052 0.000 2.331 187 E HA 0.671 5.021 4.350 -0.002 0.000 0.272 187 E C -0.269 176.402 176.600 0.117 0.000 1.036 187 E CA -0.346 56.055 56.400 0.000 0.000 0.864 187 E CB 1.213 30.904 29.700 -0.015 0.000 1.035 187 E HN 1.752 nan 8.360 nan 0.000 0.408 188 Y N -1.293 118.987 120.300 -0.034 0.000 2.620 188 Y HA 0.460 5.009 4.550 -0.001 0.000 0.331 188 Y C -1.391 174.476 175.900 -0.055 0.000 1.173 188 Y CA -0.874 57.207 58.100 -0.031 0.000 1.076 188 Y CB 1.024 39.470 38.460 -0.024 0.000 1.336 188 Y HN 0.699 nan 8.280 nan 0.000 0.459 189 T N 1.304 115.940 114.554 0.137 0.000 2.907 189 T HA 0.808 5.157 4.350 -0.002 0.000 0.292 189 T C -1.320 173.452 174.700 0.119 0.000 1.043 189 T CA -0.779 61.341 62.100 0.032 0.000 1.003 189 T CB 1.822 70.694 68.868 0.007 0.000 1.084 189 T HN 0.693 nan 8.240 nan 0.000 0.483 190 I N 2.465 123.076 120.570 0.067 0.000 2.389 190 I HA 0.413 4.582 4.170 -0.002 0.000 0.288 190 I C -2.507 173.647 176.117 0.062 0.000 0.999 190 I CA -2.922 58.435 61.300 0.095 0.000 1.129 190 I CB 1.127 39.188 38.000 0.102 0.000 1.288 190 I HN 0.502 nan 8.210 nan 0.000 0.444 191 P HA 0.148 nan 4.420 nan 0.000 0.265 191 P C -0.083 177.240 177.300 0.038 0.000 1.187 191 P CA 0.118 63.244 63.100 0.043 0.000 0.766 191 P CB 0.609 32.334 31.700 0.041 0.000 0.820 192 I N 2.146 122.733 120.570 0.028 0.000 2.441 192 I HA 0.289 4.458 4.170 -0.002 0.000 0.287 192 I C 1.398 177.524 176.117 0.014 0.000 1.049 192 I CA 0.632 61.946 61.300 0.023 0.000 1.381 192 I CB 0.196 38.207 38.000 0.018 0.000 1.409 192 I HN 0.700 nan 8.210 nan 0.000 0.523 193 G N 4.306 113.111 108.800 0.008 0.000 2.134 193 G HA2 -0.224 3.736 3.960 -0.002 0.000 0.209 193 G HA3 -0.224 3.736 3.960 -0.002 0.000 0.209 193 G C -0.188 174.718 174.900 0.009 0.000 0.993 193 G CA -0.430 44.670 45.100 0.001 0.000 0.669 193 G HN 0.556 nan 8.290 nan 0.000 0.519 194 K N 0.667 121.078 120.400 0.019 0.000 2.413 194 K HA 0.823 5.142 4.320 -0.002 0.000 0.257 194 K C 0.463 177.083 176.600 0.033 0.000 0.946 194 K CA 0.274 56.577 56.287 0.027 0.000 0.823 194 K CB 1.185 33.708 32.500 0.038 0.000 1.109 194 K HN 0.742 nan 8.250 nan 0.000 0.427 195 A N 3.010 125.848 122.820 0.029 0.000 2.240 195 A HA 0.631 4.950 4.320 -0.002 0.000 0.292 195 A C -0.736 176.874 177.584 0.042 0.000 1.121 195 A CA -0.064 51.994 52.037 0.035 0.000 0.851 195 A CB 0.264 19.282 19.000 0.029 0.000 1.167 195 A HN 0.897 nan 8.150 nan 0.000 0.503 196 D N -1.279 119.148 120.400 0.045 0.000 2.655 196 D HA 0.348 4.987 4.640 -0.002 0.000 0.229 196 D C -1.296 175.024 176.300 0.033 0.000 1.229 196 D CA -0.388 53.637 54.000 0.043 0.000 0.807 196 D CB 0.618 41.453 40.800 0.059 0.000 1.514 196 D HN 0.341 nan 8.370 nan 0.000 0.444 197 I N 2.007 122.591 120.570 0.023 0.000 2.337 197 I HA 0.104 4.273 4.170 -0.002 0.000 0.291 197 I C 1.463 177.586 176.117 0.010 0.000 1.046 197 I CA -0.630 60.678 61.300 0.014 0.000 1.324 197 I CB 1.055 39.060 38.000 0.007 0.000 1.409 197 I HN 0.152 nan 8.210 nan 0.000 0.494 198 K N 5.160 125.566 120.400 0.010 0.000 2.098 198 K HA 0.121 4.440 4.320 -0.002 0.000 0.203 198 K C 0.806 177.401 176.600 -0.007 0.000 1.051 198 K CA 0.882 57.172 56.287 0.005 0.000 0.957 198 K CB 0.106 32.610 32.500 0.007 0.000 0.738 198 K HN 0.503 nan 8.250 nan 0.000 0.447 199 R N 1.362 121.856 120.500 -0.009 0.000 2.532 199 R HA 0.152 4.491 4.340 -0.002 0.000 0.297 199 R C -1.239 175.055 176.300 -0.011 0.000 0.984 199 R CA -0.276 55.815 56.100 -0.015 0.000 0.884 199 R CB 1.714 32.002 30.300 -0.021 0.000 1.182 199 R HN -0.042 nan 8.270 nan 0.000 0.442 200 E N 1.984 122.177 120.200 -0.011 0.000 2.313 200 E HA 0.449 4.798 4.350 -0.002 0.000 0.276 200 E C -0.801 175.794 176.600 -0.009 0.000 1.031 200 E CA -0.238 56.157 56.400 -0.009 0.000 0.857 200 E CB 1.261 30.956 29.700 -0.009 0.000 1.040 200 E HN 0.763 nan 8.360 nan 0.000 0.408 201 G N 2.304 111.100 108.800 -0.008 0.000 2.695 201 G HA2 0.281 4.240 3.960 -0.002 0.000 0.290 201 G HA3 0.281 4.240 3.960 -0.002 0.000 0.290 201 G C -0.504 174.392 174.900 -0.006 0.000 1.410 201 G CA -0.577 44.518 45.100 -0.008 0.000 0.844 201 G HN 0.578 nan 8.290 nan 0.000 0.478 202 K N -1.489 118.908 120.400 -0.005 0.000 2.464 202 K HA 0.282 4.601 4.320 -0.002 0.000 0.206 202 K C -0.053 176.545 176.600 -0.003 0.000 1.186 202 K CA -0.039 56.246 56.287 -0.003 0.000 0.990 202 K CB 0.948 33.447 32.500 -0.003 0.000 1.003 202 K HN 0.235 nan 8.250 nan 0.000 0.562 203 D N 1.012 121.410 120.400 -0.003 0.000 2.324 203 D HA 0.214 4.853 4.640 -0.002 0.000 0.212 203 D C 0.313 176.611 176.300 -0.003 0.000 0.984 203 D CA 0.485 54.484 54.000 -0.002 0.000 0.885 203 D CB 1.143 41.943 40.800 -0.001 0.000 0.996 203 D HN 0.225 nan 8.370 nan 0.000 0.505 204 I N 0.214 120.780 120.570 -0.006 0.000 2.787 204 I HA 0.134 4.303 4.170 -0.002 0.000 0.294 204 I C -1.445 174.665 176.117 -0.011 0.000 1.365 204 I CA -0.290 61.005 61.300 -0.009 0.000 1.029 204 I CB 2.366 40.360 38.000 -0.010 0.000 1.313 204 I HN -0.322 nan 8.210 nan 0.000 0.431 205 T N 7.682 122.229 114.554 -0.012 0.000 2.767 205 T HA 0.553 4.902 4.350 -0.002 0.000 0.288 205 T C -0.214 174.478 174.700 -0.012 0.000 0.963 205 T CA -0.127 61.967 62.100 -0.010 0.000 1.019 205 T CB 0.619 69.482 68.868 -0.008 0.000 0.923 205 T HN 0.277 nan 8.240 nan 0.000 0.468 206 I N 4.522 125.086 120.570 -0.010 0.000 2.355 206 I HA 0.406 4.575 4.170 -0.002 0.000 0.288 206 I C -0.304 175.811 176.117 -0.003 0.000 0.999 206 I CA -0.668 60.624 61.300 -0.012 0.000 1.163 206 I CB 1.183 39.172 38.000 -0.018 0.000 1.316 206 I HN 0.460 nan 8.210 nan 0.000 0.454 207 I N 6.241 126.813 120.570 0.004 0.000 2.331 207 I HA 0.685 4.855 4.170 -0.002 0.000 0.292 207 I C 0.258 176.395 176.117 0.034 0.000 0.998 207 I CA -0.036 61.279 61.300 0.025 0.000 1.267 207 I CB 1.402 39.421 38.000 0.032 0.000 1.386 207 I HN 0.646 nan 8.210 nan 0.000 0.476 208 A N 6.049 128.900 122.820 0.050 0.000 2.602 208 A HA 0.905 5.224 4.320 -0.002 0.000 0.290 208 A C -1.662 175.992 177.584 0.117 0.000 1.114 208 A CA -0.507 51.543 52.037 0.022 0.000 0.683 208 A CB 1.749 20.717 19.000 -0.053 0.000 1.281 208 A HN 0.704 nan 8.150 nan 0.000 0.416 209 Y N -2.413 117.895 120.300 0.013 0.000 2.655 209 Y HA 0.752 5.301 4.550 -0.002 0.000 0.336 209 Y C 0.650 176.572 175.900 0.036 0.000 1.154 209 Y CA -0.594 57.517 58.100 0.018 0.000 1.055 209 Y CB 0.316 38.783 38.460 0.013 0.000 1.295 209 Y HN 2.439 nan 8.280 nan 0.000 0.465 210 G N 0.880 109.805 108.800 0.208 0.000 2.550 210 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.277 210 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.277 210 G C 0.816 175.656 174.900 -0.100 0.000 1.190 210 G CA 0.945 46.116 45.100 0.119 0.000 0.971 210 G HN 1.873 nan 8.290 nan 0.000 0.559 211 A N -1.169 121.462 122.820 -0.314 0.000 2.238 211 A HA 0.434 4.753 4.320 -0.002 0.000 0.208 211 A C 2.241 179.701 177.584 -0.205 0.000 1.177 211 A CA 1.909 53.703 52.037 -0.406 0.000 0.804 211 A CB -0.264 18.185 19.000 -0.919 0.000 0.823 211 A HN 0.540 nan 8.150 nan 0.000 0.482 212 M N -0.609 118.879 119.600 -0.187 0.000 2.506 212 M HA 0.001 4.480 4.480 -0.002 0.000 0.260 212 M C 1.850 178.091 176.300 -0.099 0.000 1.104 212 M CA 0.778 55.991 55.300 -0.145 0.000 1.112 212 M CB -0.674 31.799 32.600 -0.211 0.000 1.401 212 M HN 0.256 nan 8.290 nan 0.000 0.473 213 V N -0.379 119.489 119.914 -0.076 0.000 2.307 213 V HA -0.286 3.833 4.120 -0.002 0.000 0.245 213 V C 2.385 178.455 176.094 -0.041 0.000 1.045 213 V CA 2.184 64.460 62.300 -0.040 0.000 1.024 213 V CB -1.094 30.725 31.823 -0.008 0.000 0.651 213 V HN 0.444 nan 8.190 nan 0.000 0.449 214 H N 0.706 119.688 119.070 -0.146 0.000 2.290 214 H HA -0.150 4.405 4.556 -0.001 0.000 0.298 214 H C 2.284 177.529 175.328 -0.138 0.000 1.087 214 H CA 2.091 58.031 56.048 -0.179 0.000 1.291 214 H CB -0.061 29.561 29.762 -0.233 0.000 1.369 214 H HN 0.325 nan 8.280 nan 0.000 0.492 215 E N 0.208 120.283 120.200 -0.209 0.000 2.085 215 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 215 E C 2.498 179.022 176.600 -0.126 0.000 0.994 215 E CA 1.300 57.590 56.400 -0.183 0.000 0.801 215 E CB -0.394 29.287 29.700 -0.032 0.000 0.743 215 E HN 0.488 nan 8.360 nan 0.000 0.453 216 S N 1.033 116.674 115.700 -0.099 0.000 2.382 216 S HA -0.074 4.395 4.470 -0.002 0.000 0.228 216 S C 2.156 176.705 174.600 -0.086 0.000 1.027 216 S CA 0.678 58.837 58.200 -0.068 0.000 0.991 216 S CB -0.190 62.977 63.200 -0.055 0.000 0.823 216 S HN 0.184 nan 8.310 nan 0.000 0.469 217 L N 0.944 122.087 121.223 -0.133 0.000 2.093 217 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 217 L C 2.424 179.189 176.870 -0.176 0.000 1.085 217 L CA 1.112 55.870 54.840 -0.135 0.000 0.755 217 L CB -0.330 41.649 42.059 -0.134 0.000 0.904 217 L HN 0.229 nan 8.230 nan 0.000 0.435 218 K N -0.213 120.018 120.400 -0.282 0.000 2.217 218 K HA -0.068 4.251 4.320 -0.002 0.000 0.202 218 K C 2.152 178.672 176.600 -0.134 0.000 1.051 218 K CA 1.082 57.174 56.287 -0.325 0.000 0.952 218 K CB -0.048 32.086 32.500 -0.611 0.000 0.736 218 K HN 0.270 nan 8.250 nan 0.000 0.453 219 A N 1.231 124.041 122.820 -0.016 0.000 1.930 219 A HA 0.015 4.335 4.320 -0.002 0.000 0.215 219 A C 2.309 179.904 177.584 0.017 0.000 1.176 219 A CA 1.386 53.472 52.037 0.082 0.000 0.632 219 A CB -0.424 18.618 19.000 0.070 0.000 0.819 219 A HN 0.280 nan 8.150 nan 0.000 0.445 220 A N 0.039 122.846 122.820 -0.022 0.000 1.933 220 A HA 0.149 4.468 4.320 -0.002 0.000 0.218 220 A C 2.403 179.970 177.584 -0.027 0.000 1.175 220 A CA 1.979 54.000 52.037 -0.026 0.000 0.628 220 A CB -0.838 18.140 19.000 -0.037 0.000 0.814 220 A HN 1.021 nan 8.150 nan 0.000 0.444 221 A N -0.971 121.822 122.820 -0.045 0.000 2.066 221 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 221 A C 1.936 179.506 177.584 -0.023 0.000 1.157 221 A CA 1.424 53.435 52.037 -0.045 0.000 0.670 221 A CB -0.225 18.730 19.000 -0.075 0.000 0.804 221 A HN 0.429 nan 8.150 nan 0.000 0.453 222 E N 0.059 120.258 120.200 -0.002 0.000 2.086 222 E HA 0.000 4.349 4.350 -0.002 0.000 0.190 222 E C 1.990 178.600 176.600 0.018 0.000 0.975 222 E CA 0.566 56.982 56.400 0.027 0.000 0.813 222 E CB -0.385 29.368 29.700 0.088 0.000 0.768 222 E HN 0.641 nan 8.360 nan 0.000 0.457 223 L N 1.068 122.299 121.223 0.013 0.000 2.191 223 L HA -0.196 4.143 4.340 -0.002 0.000 0.212 223 L C 2.463 179.333 176.870 0.000 0.000 1.103 223 L CA 0.988 55.832 54.840 0.006 0.000 0.769 223 L CB -0.229 41.831 42.059 0.002 0.000 0.908 223 L HN 0.076 nan 8.230 nan 0.000 0.438 224 E N 0.998 121.196 120.200 -0.004 0.000 2.077 224 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 224 E C 1.899 178.496 176.600 -0.004 0.000 0.989 224 E CA 1.378 57.774 56.400 -0.007 0.000 0.800 224 E CB -0.009 29.684 29.700 -0.012 0.000 0.746 224 E HN 0.264 nan 8.360 nan 0.000 0.452 225 K N 0.080 120.479 120.400 -0.002 0.000 2.585 225 K HA -0.105 4.214 4.320 -0.002 0.000 0.194 225 K C 0.815 177.415 176.600 0.001 0.000 1.037 225 K CA 1.086 57.373 56.287 -0.000 0.000 0.964 225 K CB 0.028 32.529 32.500 0.003 0.000 0.787 225 K HN 0.258 nan 8.250 nan 0.000 0.488 226 E N -1.000 119.201 120.200 0.001 0.000 2.630 226 E HA 0.104 4.453 4.350 -0.002 0.000 0.218 226 E C 0.514 177.114 176.600 0.000 0.000 0.977 226 E CA 0.141 56.541 56.400 0.001 0.000 1.038 226 E CB 1.292 30.993 29.700 0.002 0.000 1.051 226 E HN 0.356 nan 8.360 nan 0.000 0.487 227 G N 1.778 110.577 108.800 -0.001 0.000 2.176 227 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.253 227 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.253 227 G C 0.198 175.098 174.900 -0.001 0.000 0.979 227 G CA -0.271 44.828 45.100 -0.001 0.000 0.641 227 G HN 0.194 nan 8.290 nan 0.000 0.530 228 I N 2.103 122.673 120.570 -0.001 0.000 2.322 228 I HA 0.386 4.555 4.170 -0.002 0.000 0.292 228 I C 0.809 176.924 176.117 -0.004 0.000 1.060 228 I CA -0.221 61.078 61.300 -0.001 0.000 1.309 228 I CB 1.001 39.001 38.000 -0.000 0.000 1.415 228 I HN 0.147 nan 8.210 nan 0.000 0.492 229 S N 6.342 122.040 115.700 -0.004 0.000 2.485 229 S HA 0.550 5.020 4.470 -0.002 0.000 0.312 229 S C 0.201 174.797 174.600 -0.008 0.000 1.102 229 S CA -0.618 57.578 58.200 -0.007 0.000 1.066 229 S CB -0.114 63.082 63.200 -0.006 0.000 1.102 229 S HN 0.684 nan 8.310 nan 0.000 0.519 230 A N 4.177 126.991 122.820 -0.010 0.000 2.301 230 A HA 0.518 4.837 4.320 -0.002 0.000 0.298 230 A C 0.030 177.607 177.584 -0.012 0.000 1.185 230 A CA -0.687 51.343 52.037 -0.011 0.000 0.830 230 A CB 0.429 19.421 19.000 -0.013 0.000 1.112 230 A HN 0.855 nan 8.150 nan 0.000 0.508 231 E N 2.340 122.534 120.200 -0.010 0.000 2.146 231 E HA 0.482 4.831 4.350 -0.002 0.000 0.282 231 E C -1.326 175.269 176.600 -0.009 0.000 0.989 231 E CA -0.448 55.946 56.400 -0.009 0.000 0.799 231 E CB 1.057 30.754 29.700 -0.006 0.000 1.088 231 E HN 0.360 nan 8.360 nan 0.000 0.397 232 V N 5.904 125.812 119.914 -0.010 0.000 2.350 232 V HA 0.250 4.369 4.120 -0.002 0.000 0.276 232 V C -0.318 175.777 176.094 0.002 0.000 1.028 232 V CA -0.754 61.541 62.300 -0.008 0.000 0.860 232 V CB 1.234 33.047 31.823 -0.018 0.000 0.990 232 V HN 0.567 nan 8.190 nan 0.000 0.453 233 V N 4.630 124.550 119.914 0.009 0.000 2.398 233 V HA 0.565 4.684 4.120 -0.002 0.000 0.286 233 V C -0.688 175.426 176.094 0.034 0.000 1.026 233 V CA -0.339 61.973 62.300 0.020 0.000 0.868 233 V CB 1.873 33.707 31.823 0.019 0.000 0.982 233 V HN 0.934 nan 8.190 nan 0.000 0.443 234 D N 5.035 125.460 120.400 0.043 0.000 2.280 234 D HA 0.318 4.957 4.640 -0.002 0.000 0.236 234 D C 0.983 177.324 176.300 0.068 0.000 1.082 234 D CA -0.209 53.828 54.000 0.063 0.000 0.834 234 D CB 1.664 42.502 40.800 0.064 0.000 1.100 234 D HN 0.523 nan 8.370 nan 0.000 0.486 235 L N 3.872 125.148 121.223 0.088 0.000 2.017 235 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 235 L C 1.888 178.779 176.870 0.035 0.000 1.073 235 L CA 0.680 55.554 54.840 0.056 0.000 0.745 235 L CB -0.314 41.775 42.059 0.050 0.000 0.894 235 L HN 0.575 nan 8.230 nan 0.000 0.432 236 R N -2.035 118.493 120.500 0.046 0.000 4.021 236 R HA -0.181 4.158 4.340 -0.002 0.000 0.448 236 R C -0.126 176.159 176.300 -0.025 0.000 0.916 236 R CA 1.508 57.621 56.100 0.022 0.000 1.618 236 R CB -1.968 28.357 30.300 0.042 0.000 2.271 236 R HN 0.354 nan 8.270 nan 0.000 0.507 237 T N 0.026 114.554 114.554 -0.044 0.000 2.949 237 T HA 0.351 4.700 4.350 -0.002 0.000 0.300 237 T C 0.852 175.480 174.700 -0.121 0.000 0.988 237 T CA -0.046 62.007 62.100 -0.078 0.000 0.993 237 T CB 2.365 71.207 68.868 -0.042 0.000 0.984 237 T HN 0.123 nan 8.240 nan 0.000 0.442 238 V N 0.629 120.423 119.914 -0.199 0.000 3.541 238 V HA 0.391 4.510 4.120 -0.002 0.000 0.267 238 V C 0.329 176.323 176.094 -0.167 0.000 1.213 238 V CA 0.516 62.666 62.300 -0.251 0.000 1.149 238 V CB -0.239 31.315 31.823 -0.448 0.000 0.822 238 V HN 0.664 nan 8.190 nan 0.000 0.462 239 Q N 1.435 121.159 119.800 -0.125 0.000 2.487 239 Q HA 0.458 4.797 4.340 -0.002 0.000 0.234 239 Q C -3.158 172.806 176.000 -0.061 0.000 0.828 239 Q CA -1.276 54.476 55.803 -0.086 0.000 0.907 239 Q CB 2.804 31.489 28.738 -0.088 0.000 1.462 239 Q HN 0.301 nan 8.270 nan 0.000 0.442 240 P HA 0.226 nan 4.420 nan 0.000 0.276 240 P C -0.559 176.717 177.300 -0.040 0.000 1.244 240 P CA -0.373 62.704 63.100 -0.037 0.000 0.801 240 P CB 1.155 32.842 31.700 -0.022 0.000 1.006 241 L N 1.413 122.614 121.223 -0.037 0.000 2.395 241 L HA 0.204 4.543 4.340 -0.002 0.000 0.269 241 L C 1.036 177.897 176.870 -0.017 0.000 1.133 241 L CA -0.142 54.678 54.840 -0.032 0.000 0.812 241 L CB 0.027 42.069 42.059 -0.030 0.000 1.125 241 L HN 0.336 nan 8.230 nan 0.000 0.452 242 D N 2.546 122.940 120.400 -0.010 0.000 2.563 242 D HA 0.118 4.757 4.640 -0.002 0.000 0.222 242 D C 1.221 177.521 176.300 0.001 0.000 1.145 242 D CA -0.258 53.742 54.000 -0.001 0.000 1.001 242 D CB 0.414 41.218 40.800 0.006 0.000 1.049 242 D HN 0.261 nan 8.370 nan 0.000 0.515 243 I N 1.826 122.395 120.570 -0.002 0.000 2.118 243 I HA -0.285 3.884 4.170 -0.002 0.000 0.241 243 I C 1.919 178.037 176.117 0.001 0.000 1.070 243 I CA 1.307 62.606 61.300 -0.001 0.000 1.327 243 I CB -0.790 37.209 38.000 -0.002 0.000 1.034 243 I HN 0.468 nan 8.210 nan 0.000 0.405 244 E N 0.153 120.355 120.200 0.003 0.000 2.130 244 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 244 E C 2.069 178.673 176.600 0.005 0.000 0.998 244 E CA 2.023 58.425 56.400 0.004 0.000 0.806 244 E CB -0.251 29.453 29.700 0.005 0.000 0.738 244 E HN 0.507 nan 8.360 nan 0.000 0.459 245 T N 0.975 115.533 114.554 0.007 0.000 2.851 245 T HA -0.046 4.303 4.350 -0.002 0.000 0.262 245 T C 1.840 176.545 174.700 0.008 0.000 1.043 245 T CA 0.463 62.568 62.100 0.009 0.000 1.140 245 T CB 0.055 68.931 68.868 0.013 0.000 0.872 245 T HN 0.035 nan 8.240 nan 0.000 0.446 246 I N 1.099 121.673 120.570 0.007 0.000 2.133 246 I HA -0.062 4.107 4.170 -0.002 0.000 0.238 246 I C 2.297 178.415 176.117 0.002 0.000 1.074 246 I CA 1.152 62.456 61.300 0.006 0.000 1.342 246 I CB -1.187 36.817 38.000 0.006 0.000 1.053 246 I HN 0.168 nan 8.210 nan 0.000 0.404 247 I N 1.456 122.026 120.570 0.001 0.000 2.208 247 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 247 I C 2.648 178.764 176.117 -0.001 0.000 1.097 247 I CA 1.674 62.973 61.300 -0.001 0.000 1.363 247 I CB -1.192 36.807 38.000 -0.001 0.000 1.051 247 I HN 0.203 nan 8.210 nan 0.000 0.413 248 G N -1.494 107.306 108.800 0.001 0.000 2.432 248 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.219 248 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.219 248 G C 1.832 176.732 174.900 0.001 0.000 1.135 248 G CA 1.101 46.202 45.100 0.001 0.000 0.767 248 G HN 0.442 nan 8.290 nan 0.000 0.550 249 S N -0.529 115.171 115.700 0.001 0.000 2.377 249 S HA -0.035 4.434 4.470 -0.002 0.000 0.223 249 S C 2.466 177.064 174.600 -0.002 0.000 1.030 249 S CA 1.215 59.416 58.200 0.000 0.000 0.970 249 S CB -0.172 63.029 63.200 0.002 0.000 0.830 249 S HN 0.097 nan 8.310 nan 0.000 0.473 250 V N 2.103 122.014 119.914 -0.004 0.000 2.515 250 V HA -0.064 4.055 4.120 -0.002 0.000 0.250 250 V C 2.345 178.435 176.094 -0.007 0.000 1.058 250 V CA 1.737 64.033 62.300 -0.007 0.000 1.064 250 V CB -0.726 31.090 31.823 -0.010 0.000 0.675 250 V HN 0.524 nan 8.190 nan 0.000 0.461 251 E N 0.107 120.304 120.200 -0.005 0.000 2.204 251 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 251 E C 2.199 178.798 176.600 -0.002 0.000 0.989 251 E CA 0.999 57.397 56.400 -0.003 0.000 0.824 251 E CB -0.046 29.653 29.700 -0.002 0.000 0.756 251 E HN 0.573 nan 8.360 nan 0.000 0.477 252 K N 0.701 121.100 120.400 -0.002 0.000 2.076 252 K HA -0.088 4.231 4.320 -0.002 0.000 0.204 252 K C 2.227 178.826 176.600 -0.002 0.000 1.051 252 K CA 1.668 57.954 56.287 -0.001 0.000 0.949 252 K CB 0.121 32.621 32.500 -0.001 0.000 0.726 252 K HN 0.118 nan 8.250 nan 0.000 0.443 253 T N -3.818 110.734 114.554 -0.003 0.000 3.031 253 T HA 0.195 4.544 4.350 -0.002 0.000 0.254 253 T C 1.582 176.280 174.700 -0.004 0.000 1.060 253 T CA 0.790 62.888 62.100 -0.004 0.000 1.135 253 T CB 0.159 69.024 68.868 -0.006 0.000 0.896 253 T HN 0.397 nan 8.240 nan 0.000 0.472 254 G N 1.806 110.602 108.800 -0.006 0.000 2.234 254 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 254 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 254 G C 0.222 175.112 174.900 -0.016 0.000 0.987 254 G CA 0.181 45.276 45.100 -0.008 0.000 0.625 254 G HN 0.767 nan 8.290 nan 0.000 0.532 255 R N -0.005 120.484 120.500 -0.018 0.000 2.750 255 R HA 0.821 5.160 4.340 -0.002 0.000 0.281 255 R C -0.353 175.928 176.300 -0.031 0.000 0.972 255 R CA -0.045 56.037 56.100 -0.030 0.000 0.912 255 R CB 2.246 32.534 30.300 -0.020 0.000 1.187 255 R HN 1.007 nan 8.270 nan 0.000 0.464 256 A N 2.228 125.022 122.820 -0.044 0.000 2.605 256 A HA 0.674 4.993 4.320 -0.002 0.000 0.294 256 A C -1.269 176.289 177.584 -0.044 0.000 1.062 256 A CA -0.799 51.217 52.037 -0.036 0.000 0.682 256 A CB 1.288 20.270 19.000 -0.029 0.000 1.278 256 A HN 0.776 nan 8.150 nan 0.000 0.410 257 I N -1.545 119.005 120.570 -0.034 0.000 2.969 257 I HA 0.912 5.081 4.170 -0.002 0.000 0.307 257 I C -1.334 174.770 176.117 -0.022 0.000 1.149 257 I CA -1.284 59.995 61.300 -0.035 0.000 1.008 257 I CB 2.166 40.144 38.000 -0.038 0.000 1.232 257 I HN 0.351 nan 8.210 nan 0.000 0.435 258 V N 3.845 123.748 119.914 -0.018 0.000 2.604 258 V HA 0.594 4.713 4.120 -0.002 0.000 0.305 258 V C -0.350 175.735 176.094 -0.015 0.000 1.043 258 V CA -0.617 61.683 62.300 -0.001 0.000 0.888 258 V CB 2.081 33.915 31.823 0.019 0.000 0.995 258 V HN 0.577 nan 8.190 nan 0.000 0.429 259 V N 5.113 125.012 119.914 -0.025 0.000 2.531 259 V HA 0.628 4.747 4.120 -0.002 0.000 0.301 259 V C -0.432 175.580 176.094 -0.137 0.000 1.034 259 V CA -0.544 61.715 62.300 -0.069 0.000 0.865 259 V CB 1.545 33.320 31.823 -0.080 0.000 0.995 259 V HN 1.035 nan 8.190 nan 0.000 0.424 260 Q N 2.140 121.865 119.800 -0.125 0.000 2.456 260 Q HA 0.583 4.922 4.340 -0.002 0.000 0.283 260 Q C 0.207 176.145 176.000 -0.104 0.000 1.084 260 Q CA -0.775 54.916 55.803 -0.187 0.000 0.801 260 Q CB 2.716 31.454 28.738 0.001 0.000 1.434 260 Q HN 0.598 nan 8.270 nan 0.000 0.419 261 E N 0.739 120.903 120.200 -0.059 0.000 2.250 261 E HA 0.139 4.488 4.350 -0.002 0.000 0.192 261 E C 0.032 176.716 176.600 0.140 0.000 0.986 261 E CA 0.502 56.940 56.400 0.063 0.000 0.849 261 E CB 0.267 30.063 29.700 0.160 0.000 0.797 261 E HN 0.665 nan 8.360 nan 0.000 0.482 262 A N 1.196 124.118 122.820 0.170 0.000 2.425 262 A HA 0.129 4.448 4.320 -0.002 0.000 0.242 262 A C -0.148 177.500 177.584 0.107 0.000 1.077 262 A CA -0.399 51.764 52.037 0.211 0.000 0.781 262 A CB 0.330 19.467 19.000 0.228 0.000 1.020 262 A HN 0.202 nan 8.150 nan 0.000 0.494 263 Q N -0.150 119.735 119.800 0.142 0.000 2.469 263 Q HA 0.068 4.407 4.340 -0.002 0.000 0.279 263 Q C 1.440 177.459 176.000 0.031 0.000 1.097 263 Q CA 0.702 56.536 55.803 0.053 0.000 0.951 263 Q CB 0.277 29.103 28.738 0.147 0.000 1.297 263 Q HN 0.754 nan 8.270 nan 0.000 0.465 264 R N 1.144 121.637 120.500 -0.012 0.000 2.105 264 R HA -0.230 4.109 4.340 -0.002 0.000 0.239 264 R C 1.580 177.894 176.300 0.024 0.000 1.135 264 R CA 1.985 58.082 56.100 -0.005 0.000 0.967 264 R CB 0.060 30.343 30.300 -0.027 0.000 0.861 264 R HN 0.822 nan 8.270 nan 0.000 0.442 265 Q N -0.894 118.929 119.800 0.039 0.000 2.444 265 Q HA 0.182 4.521 4.340 -0.002 0.000 0.206 265 Q C 0.080 176.117 176.000 0.060 0.000 0.948 265 Q CA 0.396 56.227 55.803 0.046 0.000 0.946 265 Q CB 0.531 29.298 28.738 0.049 0.000 1.027 265 Q HN 0.261 nan 8.270 nan 0.000 0.513 266 A N 0.020 122.885 122.820 0.076 0.000 2.548 266 A HA 0.840 5.160 4.320 -0.002 0.000 0.262 266 A C 0.412 178.054 177.584 0.095 0.000 1.271 266 A CA -0.111 51.981 52.037 0.091 0.000 0.839 266 A CB 0.524 19.597 19.000 0.123 0.000 1.381 266 A HN 0.556 nan 8.150 nan 0.000 0.468 267 G N -1.693 107.173 108.800 0.110 0.000 2.693 267 G HA2 0.124 4.083 3.960 -0.002 0.000 0.226 267 G HA3 0.124 4.083 3.960 -0.002 0.000 0.226 267 G C 0.081 175.027 174.900 0.076 0.000 1.354 267 G CA 0.826 46.007 45.100 0.134 0.000 0.873 267 G HN 2.155 nan 8.290 nan 0.000 0.562 268 I N -3.114 117.502 120.570 0.077 0.000 4.147 268 I HA 0.716 4.885 4.170 -0.002 0.000 0.329 268 I C 2.221 178.365 176.117 0.045 0.000 1.424 268 I CA 1.179 62.486 61.300 0.012 0.000 1.127 268 I CB 0.037 37.980 38.000 -0.095 0.000 1.128 268 I HN 1.197 nan 8.210 nan 0.000 0.417 269 A N 1.784 124.660 122.820 0.094 0.000 1.917 269 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 269 A C 2.560 180.165 177.584 0.036 0.000 1.182 269 A CA 2.303 54.386 52.037 0.076 0.000 0.633 269 A CB -1.044 18.000 19.000 0.072 0.000 0.819 269 A HN 0.595 nan 8.150 nan 0.000 0.448 270 A N 0.011 122.848 122.820 0.028 0.000 1.940 270 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 270 A C 1.964 179.552 177.584 0.007 0.000 1.176 270 A CA 1.723 53.768 52.037 0.013 0.000 0.631 270 A CB -0.646 18.362 19.000 0.014 0.000 0.814 270 A HN 0.593 nan 8.150 nan 0.000 0.446 271 N N 0.085 118.788 118.700 0.005 0.000 2.244 271 N HA -0.112 4.627 4.740 -0.002 0.000 0.183 271 N C 1.741 177.249 175.510 -0.003 0.000 1.016 271 N CA 1.600 54.648 53.050 -0.003 0.000 0.866 271 N CB -0.282 38.198 38.487 -0.012 0.000 0.980 271 N HN 0.319 nan 8.380 nan 0.000 0.430 272 V N 0.815 120.731 119.914 0.003 0.000 2.307 272 V HA -0.133 3.986 4.120 -0.002 0.000 0.245 272 V C 2.488 178.582 176.094 0.000 0.000 1.045 272 V CA 1.067 63.370 62.300 0.005 0.000 1.024 272 V CB -0.523 31.312 31.823 0.021 0.000 0.651 272 V HN 0.029 nan 8.190 nan 0.000 0.449 273 V N 0.410 120.323 119.914 -0.001 0.000 2.407 273 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 273 V C 2.692 178.779 176.094 -0.011 0.000 1.055 273 V CA 1.962 64.256 62.300 -0.010 0.000 1.049 273 V CB -1.033 30.782 31.823 -0.013 0.000 0.662 273 V HN 0.552 nan 8.190 nan 0.000 0.455 274 A N -0.461 122.354 122.820 -0.007 0.000 1.898 274 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 274 A C 2.209 179.788 177.584 -0.008 0.000 1.181 274 A CA 1.445 53.477 52.037 -0.007 0.000 0.620 274 A CB -0.368 18.628 19.000 -0.005 0.000 0.819 274 A HN 0.498 nan 8.150 nan 0.000 0.442 275 E N 0.097 120.293 120.200 -0.007 0.000 2.072 275 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 275 E C 2.011 178.606 176.600 -0.007 0.000 0.985 275 E CA 0.929 57.325 56.400 -0.007 0.000 0.801 275 E CB -0.457 29.239 29.700 -0.007 0.000 0.750 275 E HN 0.712 nan 8.360 nan 0.000 0.452 276 I N 1.426 121.991 120.570 -0.009 0.000 2.127 276 I HA -0.329 3.840 4.170 -0.002 0.000 0.241 276 I C 2.373 178.482 176.117 -0.013 0.000 1.075 276 I CA 1.412 62.706 61.300 -0.011 0.000 1.334 276 I CB -0.344 37.647 38.000 -0.014 0.000 1.040 276 I HN 0.110 nan 8.210 nan 0.000 0.405 277 N N 1.158 119.849 118.700 -0.016 0.000 2.149 277 N HA -0.268 4.471 4.740 -0.002 0.000 0.188 277 N C 1.608 177.111 175.510 -0.011 0.000 1.019 277 N CA 1.694 54.734 53.050 -0.016 0.000 0.857 277 N CB -0.081 38.396 38.487 -0.017 0.000 0.997 277 N HN 0.503 nan 8.380 nan 0.000 0.426 278 E N -1.151 119.045 120.200 -0.008 0.000 2.476 278 E HA 0.040 4.389 4.350 -0.002 0.000 0.191 278 E C 1.229 177.826 176.600 -0.004 0.000 1.064 278 E CA 0.164 56.561 56.400 -0.005 0.000 0.866 278 E CB 0.247 29.944 29.700 -0.004 0.000 0.952 278 E HN 0.331 nan 8.360 nan 0.000 0.492 279 R N -0.450 120.047 120.500 -0.005 0.000 2.507 279 R HA 0.321 4.660 4.340 -0.002 0.000 0.230 279 R C 0.866 177.163 176.300 -0.004 0.000 0.897 279 R CA 0.731 56.829 56.100 -0.004 0.000 1.006 279 R CB 1.189 31.486 30.300 -0.004 0.000 1.341 279 R HN 0.141 nan 8.270 nan 0.000 0.604 280 A N 0.376 123.193 122.820 -0.007 0.000 2.622 280 A HA 0.221 4.540 4.320 -0.002 0.000 0.283 280 A C 1.023 178.601 177.584 -0.009 0.000 0.998 280 A CA -0.413 51.620 52.037 -0.007 0.000 0.985 280 A CB -0.049 18.946 19.000 -0.008 0.000 1.236 280 A HN 0.216 nan 8.150 nan 0.000 0.559 281 I N -0.452 120.112 120.570 -0.010 0.000 2.423 281 I HA -0.210 3.959 4.170 -0.002 0.000 0.254 281 I C 1.030 177.143 176.117 -0.007 0.000 1.151 281 I CA 1.339 62.632 61.300 -0.012 0.000 1.421 281 I CB 0.155 38.149 38.000 -0.010 0.000 1.079 281 I HN 0.328 nan 8.210 nan 0.000 0.431 282 L N 0.276 121.498 121.223 -0.003 0.000 2.650 282 L HA 0.019 4.358 4.340 -0.002 0.000 0.235 282 L C 1.740 178.611 176.870 0.001 0.000 1.149 282 L CA 0.855 55.696 54.840 0.001 0.000 0.887 282 L CB -0.353 41.708 42.059 0.002 0.000 1.021 282 L HN 0.080 nan 8.230 nan 0.000 0.441 283 S N -1.792 113.907 115.700 -0.002 0.000 2.604 283 S HA 0.329 4.798 4.470 -0.002 0.000 0.235 283 S C 0.624 175.221 174.600 -0.005 0.000 1.043 283 S CA -0.428 57.771 58.200 -0.002 0.000 0.997 283 S CB 0.454 63.651 63.200 -0.003 0.000 0.956 283 S HN 0.104 nan 8.310 nan 0.000 0.535 284 L N 2.730 123.947 121.223 -0.011 0.000 2.410 284 L HA 0.223 4.562 4.340 -0.002 0.000 0.273 284 L C 1.258 178.122 176.870 -0.010 0.000 1.144 284 L CA 0.020 54.847 54.840 -0.022 0.000 0.863 284 L CB 0.483 42.517 42.059 -0.041 0.000 1.140 284 L HN 0.168 nan 8.230 nan 0.000 0.463 285 E N 2.504 122.701 120.200 -0.006 0.000 2.400 285 E HA 0.197 4.546 4.350 -0.002 0.000 0.195 285 E C 0.199 176.824 176.600 0.040 0.000 1.012 285 E CA 0.203 56.622 56.400 0.031 0.000 0.875 285 E CB 0.943 30.665 29.700 0.037 0.000 0.859 285 E HN 0.713 nan 8.360 nan 0.000 0.498 286 A N 1.727 124.500 122.820 -0.078 0.000 2.602 286 A HA 0.534 4.853 4.320 -0.002 0.000 0.290 286 A C -2.731 174.618 177.584 -0.392 0.000 1.114 286 A CA -1.276 50.566 52.037 -0.324 0.000 0.683 286 A CB 1.222 20.044 19.000 -0.296 0.000 1.281 286 A HN -0.180 nan 8.150 nan 0.000 0.416 287 P HA 0.320 nan 4.420 nan 0.000 0.275 287 P C -0.505 176.640 177.300 -0.259 0.000 1.228 287 P CA -0.009 62.862 63.100 -0.382 0.000 0.786 287 P CB 0.885 32.328 31.700 -0.427 0.000 0.927 288 V N 4.489 124.310 119.914 -0.155 0.000 2.387 288 V HA 0.066 4.185 4.120 -0.002 0.000 0.260 288 V C 0.977 177.016 176.094 -0.092 0.000 1.054 288 V CA 0.043 62.280 62.300 -0.105 0.000 0.967 288 V CB -0.487 31.296 31.823 -0.068 0.000 1.036 288 V HN 0.387 nan 8.190 nan 0.000 0.481 289 L N 5.551 126.720 121.223 -0.090 0.000 2.454 289 L HA 0.602 4.941 4.340 -0.002 0.000 0.256 289 L C 0.501 177.341 176.870 -0.049 0.000 1.136 289 L CA -0.661 54.137 54.840 -0.070 0.000 0.804 289 L CB 0.933 42.951 42.059 -0.069 0.000 1.181 289 L HN 0.497 nan 8.230 nan 0.000 0.469 290 R N 0.086 120.560 120.500 -0.043 0.000 2.670 290 R HA 0.596 4.935 4.340 -0.002 0.000 0.289 290 R C -1.432 174.839 176.300 -0.049 0.000 0.965 290 R CA -0.718 55.359 56.100 -0.037 0.000 0.899 290 R CB 2.356 32.639 30.300 -0.028 0.000 1.173 290 R HN 0.267 nan 8.270 nan 0.000 0.456 291 V N 2.531 122.414 119.914 -0.053 0.000 2.357 291 V HA 0.756 4.875 4.120 -0.002 0.000 0.284 291 V C -0.352 175.692 176.094 -0.082 0.000 1.018 291 V CA -0.351 61.906 62.300 -0.072 0.000 0.841 291 V CB 1.237 33.017 31.823 -0.072 0.000 0.991 291 V HN 0.972 nan 8.190 nan 0.000 0.437 292 A N 4.075 126.830 122.820 -0.109 0.000 2.602 292 A HA 0.976 5.295 4.320 -0.002 0.000 0.290 292 A C -0.361 177.082 177.584 -0.236 0.000 1.114 292 A CA -0.195 51.763 52.037 -0.132 0.000 0.683 292 A CB 1.413 20.362 19.000 -0.085 0.000 1.281 292 A HN 1.265 nan 8.150 nan 0.000 0.416 293 A N 0.573 123.186 122.820 -0.345 0.000 2.287 293 A HA 0.730 5.049 4.320 -0.002 0.000 0.273 293 A C -2.508 174.721 177.584 -0.591 0.000 1.091 293 A CA -1.367 50.235 52.037 -0.725 0.000 0.817 293 A CB -0.646 17.584 19.000 -1.283 0.000 1.069 293 A HN 0.511 nan 8.150 nan 0.000 0.492 294 P HA 0.033 nan 4.420 nan 0.000 0.268 294 P C -0.619 176.627 177.300 -0.091 0.000 1.208 294 P CA 0.075 62.991 63.100 -0.307 0.000 0.777 294 P CB 0.344 31.899 31.700 -0.242 0.000 0.875 295 D N 1.023 121.426 120.400 0.007 0.000 2.885 295 D HA 0.039 4.678 4.640 -0.002 0.000 0.234 295 D C 0.682 177.073 176.300 0.153 0.000 1.129 295 D CA 0.559 54.607 54.000 0.080 0.000 0.991 295 D CB -0.515 40.316 40.800 0.051 0.000 1.137 295 D HN 0.369 nan 8.370 nan 0.000 0.459 296 T N -3.946 110.774 114.554 0.277 0.000 2.910 296 T HA 0.481 4.830 4.350 -0.002 0.000 0.287 296 T C 0.451 175.320 174.700 0.282 0.000 1.050 296 T CA -0.782 61.482 62.100 0.273 0.000 1.011 296 T CB 1.430 70.492 68.868 0.323 0.000 1.195 296 T HN -0.184 nan 8.240 nan 0.000 0.540 297 V N 1.263 121.259 119.914 0.137 0.000 3.139 297 V HA 0.120 4.239 4.120 -0.002 0.000 0.307 297 V C 0.224 176.254 176.094 -0.107 0.000 1.095 297 V CA -0.498 61.836 62.300 0.057 0.000 1.160 297 V CB -0.254 31.562 31.823 -0.011 0.000 1.003 297 V HN 0.836 nan 8.190 nan 0.000 0.489 298 Y N 6.306 126.461 120.300 -0.243 0.000 2.721 298 Y HA 0.117 4.666 4.550 -0.001 0.000 0.329 298 Y C -1.387 174.069 175.900 -0.740 0.000 1.211 298 Y CA -1.665 56.087 58.100 -0.579 0.000 1.512 298 Y CB 0.214 38.487 38.460 -0.311 0.000 1.249 298 Y HN 0.494 nan 8.280 nan 0.000 0.549 299 P HA -0.087 nan 4.420 nan 0.000 0.268 299 P C -0.740 176.269 177.300 -0.486 0.000 1.208 299 P CA 0.296 62.817 63.100 -0.964 0.000 0.777 299 P CB 0.502 31.445 31.700 -1.261 0.000 0.875 300 F N 0.341 120.132 119.950 -0.265 0.000 2.506 300 F HA 0.148 4.674 4.527 -0.002 0.000 0.351 300 F C 2.147 177.856 175.800 -0.152 0.000 1.136 300 F CA 0.259 58.178 58.000 -0.136 0.000 1.298 300 F CB -0.083 38.861 39.000 -0.093 0.000 1.145 300 F HN 0.410 nan 8.300 nan 0.000 0.593 301 A N 1.884 124.732 122.820 0.046 0.000 1.915 301 A HA -0.289 4.030 4.320 -0.002 0.000 0.220 301 A C 2.007 179.497 177.584 -0.157 0.000 1.198 301 A CA 2.008 53.990 52.037 -0.091 0.000 0.647 301 A CB -0.798 18.196 19.000 -0.010 0.000 0.825 301 A HN 0.877 nan 8.150 nan 0.000 0.456 302 Q N -1.586 118.227 119.800 0.023 0.000 2.364 302 Q HA 0.005 4.344 4.340 -0.002 0.000 0.207 302 Q C 1.888 177.911 176.000 0.037 0.000 0.970 302 Q CA 0.946 56.790 55.803 0.068 0.000 0.888 302 Q CB -0.189 28.599 28.738 0.083 0.000 0.951 302 Q HN 0.715 nan 8.270 nan 0.000 0.469 303 A N -0.077 122.745 122.820 0.002 0.000 2.348 303 A HA 0.026 4.345 4.320 -0.002 0.000 0.224 303 A C 1.358 178.947 177.584 0.009 0.000 1.227 303 A CA -0.151 51.896 52.037 0.017 0.000 0.885 303 A CB 0.143 19.158 19.000 0.025 0.000 0.933 303 A HN 0.245 nan 8.150 nan 0.000 0.506 304 E N -0.000 120.158 120.200 -0.071 0.000 2.086 304 E HA -0.235 4.114 4.350 -0.002 0.000 0.200 304 E C 2.109 178.761 176.600 0.087 0.000 1.012 304 E CA 1.551 57.926 56.400 -0.041 0.000 0.812 304 E CB -0.178 29.460 29.700 -0.102 0.000 0.743 304 E HN 0.604 nan 8.360 nan 0.000 0.453 305 S N 0.552 116.301 115.700 0.081 0.000 2.374 305 S HA -0.153 4.316 4.470 -0.002 0.000 0.227 305 S C 2.073 176.730 174.600 0.095 0.000 1.037 305 S CA 1.662 59.923 58.200 0.102 0.000 1.024 305 S CB -0.138 63.126 63.200 0.106 0.000 0.861 305 S HN 0.259 nan 8.310 nan 0.000 0.456 306 V N -2.771 117.204 119.914 0.102 0.000 3.647 306 V HA 0.344 4.463 4.120 -0.002 0.000 0.279 306 V C 1.437 177.608 176.094 0.127 0.000 1.314 306 V CA 0.332 62.685 62.300 0.088 0.000 1.125 306 V CB -0.758 31.109 31.823 0.073 0.000 0.907 306 V HN 0.668 nan 8.190 nan 0.000 0.434 307 W N 0.625 121.889 121.300 -0.059 0.000 2.798 307 W HA 0.479 5.139 4.660 -0.001 0.000 0.260 307 W C 0.704 177.174 176.519 -0.082 0.000 1.165 307 W CA -0.184 57.111 57.345 -0.084 0.000 1.501 307 W CB 0.435 29.811 29.460 -0.140 0.000 1.023 307 W HN 0.087 nan 8.180 nan 0.000 0.615 308 L N 3.105 124.470 121.223 0.237 0.000 2.416 308 L HA 0.211 4.550 4.340 -0.002 0.000 0.272 308 L C -1.902 174.962 176.870 -0.011 0.000 1.161 308 L CA -1.769 53.145 54.840 0.123 0.000 0.845 308 L CB 0.149 42.334 42.059 0.210 0.000 1.119 308 L HN -0.269 nan 8.230 nan 0.000 0.464 309 P HA 0.096 nan 4.420 nan 0.000 0.271 309 P C -1.348 175.937 177.300 -0.025 0.000 1.226 309 P CA -0.259 62.793 63.100 -0.080 0.000 0.765 309 P CB 0.551 32.189 31.700 -0.103 0.000 0.835 310 N N 1.765 120.446 118.700 -0.031 0.000 2.906 310 N HA 0.290 5.029 4.740 -0.002 0.000 0.327 310 N C 0.638 176.157 175.510 0.015 0.000 1.344 310 N CA -0.897 52.172 53.050 0.031 0.000 0.823 310 N CB -0.105 38.416 38.487 0.056 0.000 1.351 310 N HN 0.231 nan 8.380 nan 0.000 0.604 311 F N -0.948 118.958 119.950 -0.074 0.000 2.269 311 F HA 0.201 4.727 4.527 -0.002 0.000 0.301 311 F C 1.417 177.175 175.800 -0.069 0.000 1.082 311 F CA 0.885 58.831 58.000 -0.090 0.000 1.360 311 F CB -0.519 38.411 39.000 -0.116 0.000 1.041 311 F HN 0.327 nan 8.300 nan 0.000 0.512 312 K N 0.630 120.542 120.400 -0.813 0.000 2.097 312 K HA -0.135 4.184 4.320 -0.002 0.000 0.205 312 K C 1.749 178.183 176.600 -0.276 0.000 1.050 312 K CA 1.525 57.446 56.287 -0.610 0.000 0.938 312 K CB -0.392 31.731 32.500 -0.629 0.000 0.718 312 K HN 0.366 nan 8.250 nan 0.000 0.442 313 D N 0.543 120.817 120.400 -0.210 0.000 2.117 313 D HA -0.128 4.511 4.640 -0.002 0.000 0.198 313 D C 1.979 178.219 176.300 -0.100 0.000 0.982 313 D CA 1.170 55.089 54.000 -0.135 0.000 0.828 313 D CB 0.012 40.740 40.800 -0.119 0.000 0.967 313 D HN -0.037 nan 8.370 nan 0.000 0.464 314 V N 1.691 121.556 119.914 -0.082 0.000 2.407 314 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 314 V C 2.526 178.594 176.094 -0.043 0.000 1.055 314 V CA 1.081 63.351 62.300 -0.050 0.000 1.049 314 V CB -0.349 31.461 31.823 -0.022 0.000 0.662 314 V HN 0.176 nan 8.190 nan 0.000 0.455 315 I N -0.050 120.490 120.570 -0.051 0.000 2.202 315 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 315 I C 2.645 178.736 176.117 -0.044 0.000 1.091 315 I CA 1.945 63.222 61.300 -0.037 0.000 1.368 315 I CB -0.399 37.576 38.000 -0.042 0.000 1.058 315 I HN 0.392 nan 8.210 nan 0.000 0.410 316 E N 0.662 120.823 120.200 -0.065 0.000 2.085 316 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 316 E C 2.045 178.623 176.600 -0.037 0.000 0.994 316 E CA 2.036 58.404 56.400 -0.053 0.000 0.801 316 E CB 0.063 29.723 29.700 -0.067 0.000 0.743 316 E HN 0.405 nan 8.360 nan 0.000 0.453 317 T N 0.425 114.954 114.554 -0.042 0.000 2.821 317 T HA -0.049 4.300 4.350 -0.002 0.000 0.267 317 T C 1.835 176.520 174.700 -0.024 0.000 1.046 317 T CA 1.078 63.158 62.100 -0.034 0.000 1.139 317 T CB -0.229 68.613 68.868 -0.044 0.000 0.871 317 T HN 0.331 nan 8.240 nan 0.000 0.454 318 A N 2.031 124.836 122.820 -0.025 0.000 1.933 318 A HA -0.138 4.182 4.320 -0.002 0.000 0.218 318 A C 2.299 179.879 177.584 -0.006 0.000 1.175 318 A CA 1.247 53.274 52.037 -0.017 0.000 0.628 318 A CB -0.285 18.706 19.000 -0.016 0.000 0.814 318 A HN 0.246 nan 8.150 nan 0.000 0.444 319 K N -0.002 120.395 120.400 -0.005 0.000 2.025 319 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 319 K C 1.991 178.603 176.600 0.020 0.000 1.049 319 K CA 1.534 57.824 56.287 0.004 0.000 0.933 319 K CB -0.482 32.017 32.500 -0.002 0.000 0.714 319 K HN 0.590 nan 8.250 nan 0.000 0.438 320 K N 1.230 121.641 120.400 0.018 0.000 2.113 320 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 320 K C 1.953 178.600 176.600 0.079 0.000 1.047 320 K CA 1.210 57.524 56.287 0.046 0.000 0.928 320 K CB 0.087 32.606 32.500 0.031 0.000 0.716 320 K HN -0.103 nan 8.250 nan 0.000 0.446 321 V N 0.952 120.888 119.914 0.036 0.000 2.591 321 V HA -0.205 3.914 4.120 -0.002 0.000 0.249 321 V C 2.293 178.424 176.094 0.061 0.000 1.053 321 V CA 1.155 63.467 62.300 0.020 0.000 1.068 321 V CB -0.237 31.565 31.823 -0.034 0.000 0.689 321 V HN 0.364 nan 8.190 nan 0.000 0.462 322 M N 0.340 119.969 119.600 0.048 0.000 2.254 322 M HA -0.011 4.468 4.480 -0.002 0.000 0.265 322 M C 1.457 177.800 176.300 0.072 0.000 1.066 322 M CA 1.321 56.651 55.300 0.049 0.000 1.123 322 M CB -1.117 31.499 32.600 0.027 0.000 1.388 322 M HN 0.402 nan 8.290 nan 0.000 0.425 323 N N -0.346 118.402 118.700 0.080 0.000 2.270 323 N HA 0.044 4.783 4.740 -0.002 0.000 0.198 323 N C 0.469 176.037 175.510 0.096 0.000 1.117 323 N CA -0.129 52.961 53.050 0.066 0.000 0.845 323 N CB 0.113 38.621 38.487 0.035 0.000 0.980 323 N HN 0.163 nan 8.380 nan 0.000 0.486 324 F N 0.000 119.944 119.950 -0.011 0.000 2.286 324 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 324 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 324 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574