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_B 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 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 Q N 0.768 120.595 119.800 0.044 0.000 2.263 2 Q HA 0.396 4.735 4.340 -0.002 0.000 0.270 2 Q C -0.572 175.449 176.000 0.034 0.000 1.104 2 Q CA 0.912 56.742 55.803 0.045 0.000 0.909 2 Q CB 0.271 29.035 28.738 0.042 0.000 1.214 2 Q HN 0.629 nan 8.270 nan 0.000 0.400 3 M N 1.062 120.679 119.600 0.029 0.000 2.591 3 M HA 0.325 4.804 4.480 -0.002 0.000 0.306 3 M C 0.406 176.676 176.300 -0.049 0.000 1.190 3 M CA -0.833 54.471 55.300 0.007 0.000 0.889 3 M CB 2.214 34.830 32.600 0.028 0.000 1.728 3 M HN 0.490 nan 8.290 nan 0.000 0.458 4 T N -1.814 112.704 114.554 -0.059 0.000 2.788 4 T HA 0.311 4.659 4.350 -0.002 0.000 0.280 4 T C 0.885 175.526 174.700 -0.098 0.000 0.984 4 T CA -0.687 61.341 62.100 -0.121 0.000 0.972 4 T CB 1.045 69.877 68.868 -0.060 0.000 1.039 4 T HN 0.854 nan 8.240 nan 0.000 0.530 5 M N 0.312 119.840 119.600 -0.120 0.000 2.175 5 M HA -0.032 4.447 4.480 -0.002 0.000 0.264 5 M C 2.164 178.517 176.300 0.089 0.000 1.063 5 M CA 1.342 56.623 55.300 -0.031 0.000 1.119 5 M CB -0.413 32.152 32.600 -0.059 0.000 1.377 5 M HN 0.616 nan 8.290 nan 0.000 0.415 6 V N 0.550 120.550 119.914 0.144 0.000 2.407 6 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 6 V C 1.948 178.066 176.094 0.041 0.000 1.055 6 V CA 2.086 64.460 62.300 0.123 0.000 1.049 6 V CB -0.424 31.376 31.823 -0.038 0.000 0.662 6 V HN 0.617 nan 8.190 nan 0.000 0.455 7 Q N -0.399 119.413 119.800 0.021 0.000 2.124 7 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 7 Q C 2.362 178.374 176.000 0.020 0.000 0.977 7 Q CA 1.751 57.562 55.803 0.013 0.000 0.850 7 Q CB -0.387 28.357 28.738 0.009 0.000 0.901 7 Q HN 0.765 nan 8.270 nan 0.000 0.429 8 A N 0.984 123.820 122.820 0.027 0.000 1.898 8 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 8 A C 1.981 179.567 177.584 0.004 0.000 1.181 8 A CA 1.005 53.057 52.037 0.026 0.000 0.620 8 A CB -0.455 18.572 19.000 0.043 0.000 0.819 8 A HN 0.237 nan 8.150 nan 0.000 0.442 9 I N 0.322 120.914 120.570 0.036 0.000 2.127 9 I HA -0.215 3.954 4.170 -0.002 0.000 0.241 9 I C 2.547 178.648 176.117 -0.027 0.000 1.075 9 I CA 2.203 63.517 61.300 0.024 0.000 1.334 9 I CB -2.037 36.033 38.000 0.118 0.000 1.040 9 I HN 0.261 nan 8.210 nan 0.000 0.405 10 T N 0.305 114.855 114.554 -0.008 0.000 2.720 10 T HA -0.218 4.131 4.350 -0.002 0.000 0.268 10 T C 1.656 176.346 174.700 -0.017 0.000 1.037 10 T CA 1.847 63.939 62.100 -0.014 0.000 1.144 10 T CB -0.352 68.516 68.868 0.000 0.000 0.864 10 T HN 0.277 nan 8.240 nan 0.000 0.444 11 D N 1.088 121.481 120.400 -0.012 0.000 2.097 11 D HA -0.039 4.600 4.640 -0.002 0.000 0.195 11 D C 2.283 178.552 176.300 -0.052 0.000 0.989 11 D CA 1.301 55.296 54.000 -0.009 0.000 0.827 11 D CB -0.427 40.376 40.800 0.005 0.000 0.966 11 D HN 0.338 nan 8.370 nan 0.000 0.456 12 A N 0.119 122.880 122.820 -0.099 0.000 1.908 12 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 12 A C 2.488 179.974 177.584 -0.164 0.000 1.181 12 A CA 1.366 53.303 52.037 -0.167 0.000 0.627 12 A CB -0.883 17.980 19.000 -0.228 0.000 0.818 12 A HN 0.364 nan 8.150 nan 0.000 0.445 13 L N -1.364 119.770 121.223 -0.147 0.000 2.056 13 L HA -0.145 4.193 4.340 -0.002 0.000 0.207 13 L C 2.780 179.545 176.870 -0.175 0.000 1.078 13 L CA 1.645 56.386 54.840 -0.164 0.000 0.749 13 L CB -0.482 41.493 42.059 -0.138 0.000 0.901 13 L HN 0.438 nan 8.230 nan 0.000 0.433 14 R N 0.746 121.193 120.500 -0.088 0.000 2.091 14 R HA -0.180 4.159 4.340 -0.002 0.000 0.238 14 R C 2.298 178.570 176.300 -0.047 0.000 1.136 14 R CA 1.607 57.701 56.100 -0.010 0.000 0.959 14 R CB -0.255 30.125 30.300 0.134 0.000 0.856 14 R HN 0.308 nan 8.270 nan 0.000 0.437 15 I N 0.773 121.313 120.570 -0.050 0.000 2.252 15 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 15 I C 2.137 178.199 176.117 -0.093 0.000 1.102 15 I CA 1.095 62.369 61.300 -0.043 0.000 1.385 15 I CB -0.223 37.743 38.000 -0.057 0.000 1.064 15 I HN 0.203 nan 8.210 nan 0.000 0.414 16 E N 0.713 120.823 120.200 -0.149 0.000 2.107 16 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 16 E C 2.362 178.840 176.600 -0.205 0.000 0.982 16 E CA 0.983 57.289 56.400 -0.156 0.000 0.809 16 E CB -0.280 29.321 29.700 -0.165 0.000 0.756 16 E HN 0.482 nan 8.360 nan 0.000 0.459 17 L N 0.779 121.781 121.223 -0.368 0.000 2.083 17 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 17 L C 2.655 179.253 176.870 -0.453 0.000 1.083 17 L CA 1.278 55.750 54.840 -0.612 0.000 0.752 17 L CB -0.255 40.990 42.059 -1.357 0.000 0.899 17 L HN 0.069 nan 8.230 nan 0.000 0.433 18 K N -0.125 120.134 120.400 -0.233 0.000 2.044 18 K HA -0.098 4.221 4.320 -0.002 0.000 0.204 18 K C 1.843 178.477 176.600 0.056 0.000 1.049 18 K CA 1.179 57.543 56.287 0.129 0.000 0.945 18 K CB 0.124 32.782 32.500 0.264 0.000 0.724 18 K HN 0.217 nan 8.250 nan 0.000 0.440 19 N N 0.992 119.693 118.700 0.003 0.000 2.331 19 N HA -0.102 4.636 4.740 -0.002 0.000 0.180 19 N C -0.305 175.201 175.510 -0.007 0.000 1.019 19 N CA 0.889 53.940 53.050 0.001 0.000 0.881 19 N CB 0.079 38.557 38.487 -0.014 0.000 0.972 19 N HN 0.185 nan 8.380 nan 0.000 0.435 20 D N -0.621 119.764 120.400 -0.026 0.000 2.542 20 D HA 0.194 4.832 4.640 -0.002 0.000 0.252 20 D C -2.029 174.269 176.300 -0.004 0.000 1.222 20 D CA -2.046 51.945 54.000 -0.016 0.000 0.895 20 D CB 2.058 42.842 40.800 -0.026 0.000 1.207 20 D HN -0.060 nan 8.370 nan 0.000 0.558 21 P HA -0.054 nan 4.420 nan 0.000 0.226 21 P C 0.670 178.025 177.300 0.092 0.000 1.153 21 P CA 0.462 63.595 63.100 0.055 0.000 0.777 21 P CB 0.612 32.342 31.700 0.051 0.000 0.794 22 N N -0.305 118.437 118.700 0.070 0.000 2.463 22 N HA 0.008 4.747 4.740 -0.002 0.000 0.181 22 N C 0.365 176.003 175.510 0.214 0.000 1.078 22 N CA 0.235 53.365 53.050 0.133 0.000 0.902 22 N CB -0.110 38.387 38.487 0.016 0.000 0.970 22 N HN 0.063 nan 8.380 nan 0.000 0.451 23 V N 2.448 122.422 119.914 0.100 0.000 2.521 23 V HA 0.129 4.248 4.120 -0.002 0.000 0.286 23 V C 0.292 176.431 176.094 0.076 0.000 1.034 23 V CA 0.104 62.435 62.300 0.052 0.000 1.045 23 V CB 0.624 32.413 31.823 -0.057 0.000 0.974 23 V HN 0.038 nan 8.190 nan 0.000 0.480 24 L N 6.096 127.379 121.223 0.100 0.000 2.408 24 L HA 0.610 4.949 4.340 -0.002 0.000 0.268 24 L C -0.878 175.999 176.870 0.010 0.000 0.986 24 L CA -0.654 54.268 54.840 0.136 0.000 0.820 24 L CB 2.225 44.452 42.059 0.281 0.000 1.303 24 L HN 0.370 nan 8.230 nan 0.000 0.411 25 I N 3.728 124.253 120.570 -0.074 0.000 2.362 25 I HA 0.528 4.696 4.170 -0.002 0.000 0.289 25 I C -0.462 175.446 176.117 -0.349 0.000 0.994 25 I CA -0.396 60.752 61.300 -0.253 0.000 1.158 25 I CB 1.020 38.910 38.000 -0.184 0.000 1.315 25 I HN 0.442 nan 8.210 nan 0.000 0.451 26 F N 2.738 122.405 119.950 -0.472 0.000 2.662 26 F HA 0.965 5.492 4.527 -0.001 0.000 0.312 26 F C 0.025 175.642 175.800 -0.306 0.000 1.113 26 F CA -0.768 56.846 58.000 -0.643 0.000 0.951 26 F CB 1.792 40.085 39.000 -1.179 0.000 1.344 26 F HN 0.745 nan 8.300 nan 0.000 0.462 27 G N 0.450 109.250 108.800 -0.000 0.000 2.350 27 G HA2 0.243 4.202 3.960 -0.002 0.000 0.282 27 G HA3 0.243 4.202 3.960 -0.002 0.000 0.282 27 G C -2.112 172.810 174.900 0.036 0.000 1.314 27 G CA -1.131 43.986 45.100 0.027 0.000 0.915 27 G HN 0.853 nan 8.290 nan 0.000 0.499 28 E N 1.509 121.731 120.200 0.036 0.000 2.217 28 E HA 0.382 4.730 4.350 -0.002 0.000 0.279 28 E C -0.571 176.044 176.600 0.024 0.000 1.068 28 E CA 0.067 56.490 56.400 0.038 0.000 0.882 28 E CB 0.475 30.200 29.700 0.043 0.000 1.039 28 E HN 0.453 nan 8.360 nan 0.000 0.418 29 D N 1.958 122.373 120.400 0.025 0.000 2.800 29 D HA -0.157 4.482 4.640 -0.002 0.000 0.232 29 D C 0.782 177.082 176.300 -0.000 0.000 1.137 29 D CA 0.959 54.968 54.000 0.015 0.000 0.718 29 D CB -1.355 39.452 40.800 0.012 0.000 1.084 29 D HN 0.399 nan 8.370 nan 0.000 0.432 30 V N -3.619 116.292 119.914 -0.004 0.000 3.644 30 V HA 0.367 4.485 4.120 -0.002 0.000 0.267 30 V C 1.806 177.896 176.094 -0.006 0.000 1.277 30 V CA 1.303 63.589 62.300 -0.023 0.000 1.096 30 V CB 0.790 32.578 31.823 -0.059 0.000 0.828 30 V HN 0.210 nan 8.190 nan 0.000 0.446 31 G N 1.185 109.996 108.800 0.020 0.000 2.832 31 G HA2 0.062 4.021 3.960 -0.002 0.000 0.187 31 G HA3 0.062 4.021 3.960 -0.002 0.000 0.187 31 G C 1.234 176.157 174.900 0.038 0.000 1.817 31 G CA 0.945 46.072 45.100 0.046 0.000 0.896 31 G HN 0.205 nan 8.290 nan 0.000 0.453 32 V N 1.583 121.522 119.914 0.040 0.000 2.380 32 V HA -0.234 3.885 4.120 -0.002 0.000 0.251 32 V C 2.578 178.682 176.094 0.015 0.000 1.063 32 V CA 2.375 64.692 62.300 0.029 0.000 1.055 32 V CB -0.763 31.076 31.823 0.026 0.000 0.657 32 V HN 0.594 nan 8.190 nan 0.000 0.455 33 N N 0.258 118.965 118.700 0.010 0.000 2.331 33 N HA 0.030 4.769 4.740 -0.002 0.000 0.180 33 N C 1.269 176.773 175.510 -0.011 0.000 1.019 33 N CA 1.185 54.234 53.050 -0.002 0.000 0.881 33 N CB 0.099 38.583 38.487 -0.005 0.000 0.972 33 N HN 0.528 nan 8.380 nan 0.000 0.435 34 G N -1.099 107.697 108.800 -0.006 0.000 2.182 34 G HA2 0.017 3.976 3.960 -0.002 0.000 0.248 34 G HA3 0.017 3.976 3.960 -0.002 0.000 0.248 34 G C 0.452 175.334 174.900 -0.030 0.000 1.042 34 G CA 0.422 45.514 45.100 -0.013 0.000 0.775 34 G HN 1.022 nan 8.290 nan 0.000 0.501 35 G N -2.701 106.078 108.800 -0.034 0.000 2.731 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 1.115 175.962 174.900 -0.088 0.000 1.395 35 G CA 0.702 45.774 45.100 -0.048 0.000 0.870 35 G HN 1.821 nan 8.290 nan 0.000 0.591 36 V N -1.777 118.056 119.914 -0.134 0.000 2.594 36 V HA 0.143 4.261 4.120 -0.002 0.000 0.253 36 V C 1.961 177.733 176.094 -0.536 0.000 1.069 36 V CA 2.386 64.502 62.300 -0.306 0.000 1.082 36 V CB -0.636 30.975 31.823 -0.354 0.000 0.680 36 V HN 0.832 nan 8.190 nan 0.000 0.469 37 F N 0.363 120.218 119.950 -0.159 0.000 2.654 37 F HA 0.576 5.101 4.527 -0.002 0.000 0.303 37 F C 1.133 176.765 175.800 -0.281 0.000 1.099 37 F CA -0.740 57.101 58.000 -0.266 0.000 1.270 37 F CB 0.344 39.026 39.000 -0.529 0.000 1.024 37 F HN -0.028 nan 8.300 nan 0.000 0.548 38 R N -0.628 119.828 120.500 -0.073 0.000 3.878 38 R HA -0.232 4.106 4.340 -0.002 0.000 0.330 38 R C 1.247 177.504 176.300 -0.071 0.000 1.186 38 R CA 0.685 56.746 56.100 -0.065 0.000 0.885 38 R CB -2.467 27.801 30.300 -0.053 0.000 1.377 38 R HN 0.378 nan 8.270 nan 0.000 0.523 39 A N 0.192 122.958 122.820 -0.090 0.000 2.015 39 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 39 A C 1.714 179.275 177.584 -0.038 0.000 1.163 39 A CA 1.759 53.750 52.037 -0.076 0.000 0.646 39 A CB -0.165 18.796 19.000 -0.066 0.000 0.806 39 A HN 0.502 nan 8.150 nan 0.000 0.448 40 T N -2.351 112.183 114.554 -0.034 0.000 3.215 40 T HA 0.289 4.637 4.350 -0.002 0.000 0.271 40 T C 0.124 174.823 174.700 -0.001 0.000 1.012 40 T CA -0.179 61.909 62.100 -0.021 0.000 0.899 40 T CB -0.190 68.658 68.868 -0.033 0.000 1.089 40 T HN 0.472 nan 8.240 nan 0.000 0.552 41 E N 0.899 121.095 120.200 -0.006 0.000 2.366 41 E HA 0.386 4.735 4.350 -0.002 0.000 0.266 41 E C 1.379 177.992 176.600 0.022 0.000 1.015 41 E CA 0.902 57.303 56.400 0.003 0.000 0.906 41 E CB -0.287 29.408 29.700 -0.008 0.000 0.979 41 E HN 0.527 nan 8.360 nan 0.000 0.443 42 G N 3.953 112.770 108.800 0.028 0.000 2.234 42 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.260 42 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.260 42 G C 0.819 175.763 174.900 0.073 0.000 0.987 42 G CA 0.448 45.569 45.100 0.035 0.000 0.625 42 G HN 0.558 nan 8.290 nan 0.000 0.532 43 L N -0.068 121.220 121.223 0.109 0.000 2.056 43 L HA -0.061 4.277 4.340 -0.002 0.000 0.207 43 L C 2.851 179.866 176.870 0.242 0.000 1.078 43 L CA 2.129 57.102 54.840 0.221 0.000 0.749 43 L CB -0.525 41.620 42.059 0.144 0.000 0.901 43 L HN 0.466 nan 8.230 nan 0.000 0.433 44 Q N 0.109 119.992 119.800 0.139 0.000 2.084 44 Q HA -0.220 4.119 4.340 -0.002 0.000 0.202 44 Q C 2.319 178.376 176.000 0.096 0.000 0.978 44 Q CA 1.723 57.604 55.803 0.130 0.000 0.844 44 Q CB -0.068 28.727 28.738 0.095 0.000 0.898 44 Q HN 0.518 nan 8.270 nan 0.000 0.426 45 A N 0.773 123.625 122.820 0.054 0.000 1.940 45 A HA -0.251 4.067 4.320 -0.002 0.000 0.219 45 A C 1.851 179.410 177.584 -0.040 0.000 1.176 45 A CA 1.796 53.839 52.037 0.010 0.000 0.631 45 A CB -0.570 18.429 19.000 -0.001 0.000 0.814 45 A HN 0.616 nan 8.150 nan 0.000 0.446 46 E N -1.836 118.312 120.200 -0.086 0.000 2.122 46 E HA -0.036 4.313 4.350 -0.002 0.000 0.190 46 E C 1.142 177.455 176.600 -0.478 0.000 0.977 46 E CA 0.778 56.980 56.400 -0.332 0.000 0.820 46 E CB -0.047 29.340 29.700 -0.522 0.000 0.770 46 E HN 0.617 nan 8.360 nan 0.000 0.462 47 F N -0.125 119.840 119.950 0.025 0.000 2.720 47 F HA 0.379 4.905 4.527 -0.002 0.000 0.301 47 F C 0.878 176.704 175.800 0.045 0.000 1.103 47 F CA 0.501 58.522 58.000 0.034 0.000 1.291 47 F CB 1.426 40.448 39.000 0.037 0.000 1.086 47 F HN 0.133 nan 8.300 nan 0.000 0.592 48 G N 0.842 109.746 108.800 0.174 0.000 2.619 48 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.686 48 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.686 48 G C 0.245 175.233 174.900 0.148 0.000 1.256 48 G CA -0.184 44.992 45.100 0.127 0.000 0.826 48 G HN 0.237 nan 8.290 nan 0.000 0.619 49 E N -0.323 119.944 120.200 0.112 0.000 2.208 49 E HA -0.121 4.227 4.350 -0.002 0.000 0.193 49 E C 2.028 178.719 176.600 0.151 0.000 0.988 49 E CA 1.423 57.902 56.400 0.131 0.000 0.828 49 E CB -0.088 29.655 29.700 0.073 0.000 0.763 49 E HN 0.591 nan 8.360 nan 0.000 0.478 50 D N 0.282 120.735 120.400 0.088 0.000 2.264 50 D HA -0.183 4.455 4.640 -0.002 0.000 0.208 50 D C 1.676 178.084 176.300 0.180 0.000 0.966 50 D CA 0.677 54.693 54.000 0.026 0.000 0.864 50 D CB -0.190 40.610 40.800 0.001 0.000 0.933 50 D HN 0.248 nan 8.370 nan 0.000 0.499 51 R N -0.020 120.632 120.500 0.255 0.000 2.195 51 R HA 0.222 4.561 4.340 -0.002 0.000 0.197 51 R C 0.206 176.668 176.300 0.270 0.000 0.990 51 R CA 0.152 56.411 56.100 0.266 0.000 1.048 51 R CB 1.138 31.546 30.300 0.179 0.000 0.997 51 R HN -0.004 nan 8.270 nan 0.000 0.502 52 V N 3.248 123.319 119.914 0.261 0.000 2.349 52 V HA 0.354 4.473 4.120 -0.002 0.000 0.284 52 V C -0.947 175.276 176.094 0.215 0.000 1.014 52 V CA -0.742 61.635 62.300 0.127 0.000 0.826 52 V CB 0.775 32.657 31.823 0.099 0.000 1.009 52 V HN 0.132 nan 8.190 nan 0.000 0.431 53 F N 1.048 121.052 119.950 0.089 0.000 2.626 53 F HA 0.776 5.302 4.527 -0.002 0.000 0.311 53 F C -0.474 175.375 175.800 0.082 0.000 1.088 53 F CA -1.260 56.778 58.000 0.063 0.000 0.949 53 F CB 1.169 40.182 39.000 0.023 0.000 1.322 53 F HN 0.244 nan 8.300 nan 0.000 0.461 54 D N 0.916 121.468 120.400 0.253 0.000 2.329 54 D HA 0.458 5.097 4.640 -0.002 0.000 0.246 54 D C -0.055 176.385 176.300 0.233 0.000 1.111 54 D CA 0.168 54.264 54.000 0.159 0.000 0.941 54 D CB 1.865 42.729 40.800 0.107 0.000 1.169 54 D HN 0.822 nan 8.370 nan 0.000 0.441 55 T N -2.522 112.125 114.554 0.154 0.000 2.916 55 T HA 0.659 5.008 4.350 -0.002 0.000 0.292 55 T C -2.662 172.089 174.700 0.084 0.000 1.064 55 T CA -1.815 60.373 62.100 0.148 0.000 1.011 55 T CB 1.290 70.253 68.868 0.159 0.000 1.152 55 T HN -0.041 nan 8.240 nan 0.000 0.510 56 P HA 0.214 nan 4.420 nan 0.000 0.271 56 P C -0.507 176.812 177.300 0.032 0.000 1.233 56 P CA -0.684 62.437 63.100 0.035 0.000 0.789 56 P CB 0.336 32.049 31.700 0.022 0.000 0.951 57 L N 1.113 122.344 121.223 0.014 0.000 2.395 57 L HA 0.455 4.793 4.340 -0.002 0.000 0.268 57 L C -0.544 176.322 176.870 -0.008 0.000 1.223 57 L CA 0.034 54.873 54.840 -0.001 0.000 1.093 57 L CB -1.114 40.934 42.059 -0.019 0.000 1.349 57 L HN 0.393 nan 8.230 nan 0.000 0.427 58 A N 2.742 125.567 122.820 0.009 0.000 2.604 58 A HA 0.343 4.662 4.320 -0.002 0.000 0.285 58 A C 0.370 177.973 177.584 0.031 0.000 1.095 58 A CA -0.590 51.453 52.037 0.010 0.000 0.842 58 A CB 0.780 19.788 19.000 0.013 0.000 1.385 58 A HN 0.633 nan 8.150 nan 0.000 0.404 59 E N 0.636 120.853 120.200 0.029 0.000 2.085 59 E HA -0.150 4.198 4.350 -0.002 0.000 0.194 59 E C 2.083 178.718 176.600 0.057 0.000 0.994 59 E CA 1.922 58.356 56.400 0.055 0.000 0.801 59 E CB -0.004 29.737 29.700 0.068 0.000 0.743 59 E HN 0.646 nan 8.360 nan 0.000 0.453 60 S N -0.546 115.180 115.700 0.043 0.000 2.368 60 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 60 S C 2.091 176.718 174.600 0.045 0.000 1.030 60 S CA 1.391 59.615 58.200 0.041 0.000 0.999 60 S CB -0.658 62.560 63.200 0.030 0.000 0.844 60 S HN 0.424 nan 8.310 nan 0.000 0.459 61 G N 1.154 109.978 108.800 0.041 0.000 2.432 61 G HA2 -0.105 3.853 3.960 -0.002 0.000 0.219 61 G HA3 -0.105 3.853 3.960 -0.002 0.000 0.219 61 G C 1.372 176.312 174.900 0.067 0.000 1.135 61 G CA 0.825 45.949 45.100 0.040 0.000 0.767 61 G HN 0.578 nan 8.290 nan 0.000 0.550 62 I N 1.075 121.704 120.570 0.097 0.000 2.252 62 I HA -0.043 4.126 4.170 -0.002 0.000 0.245 62 I C 3.045 179.279 176.117 0.196 0.000 1.102 62 I CA 0.924 62.328 61.300 0.175 0.000 1.385 62 I CB -0.359 37.740 38.000 0.166 0.000 1.064 62 I HN 0.235 nan 8.210 nan 0.000 0.414 63 G N 0.516 109.389 108.800 0.121 0.000 2.404 63 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.215 63 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.215 63 G C 1.730 176.685 174.900 0.092 0.000 1.174 63 G CA 0.768 45.929 45.100 0.102 0.000 0.780 63 G HN 0.484 nan 8.290 nan 0.000 0.537 64 G N 0.482 109.322 108.800 0.066 0.000 2.448 64 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.219 64 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.219 64 G C 1.706 176.627 174.900 0.035 0.000 1.127 64 G CA 0.892 46.017 45.100 0.040 0.000 0.766 64 G HN 0.381 nan 8.290 nan 0.000 0.552 65 L N 0.975 122.228 121.223 0.050 0.000 2.109 65 L HA 0.282 4.620 4.340 -0.002 0.000 0.207 65 L C 3.031 179.920 176.870 0.032 0.000 1.086 65 L CA 1.837 56.670 54.840 -0.011 0.000 0.760 65 L CB -0.454 41.558 42.059 -0.079 0.000 0.910 65 L HN 0.203 nan 8.230 nan 0.000 0.437 66 A N -0.415 122.532 122.820 0.211 0.000 1.930 66 A HA -0.138 4.180 4.320 -0.002 0.000 0.217 66 A C 2.232 179.904 177.584 0.147 0.000 1.175 66 A CA 1.806 54.030 52.037 0.311 0.000 0.627 66 A CB -0.757 18.431 19.000 0.314 0.000 0.815 66 A HN 0.461 nan 8.150 nan 0.000 0.443 67 I N -0.280 120.343 120.570 0.088 0.000 2.142 67 I HA -0.222 3.947 4.170 -0.002 0.000 0.240 67 I C 2.747 178.871 176.117 0.012 0.000 1.078 67 I CA 1.303 62.626 61.300 0.038 0.000 1.343 67 I CB -0.731 37.280 38.000 0.019 0.000 1.046 67 I HN 0.390 nan 8.210 nan 0.000 0.405 68 G N 0.926 109.729 108.800 0.004 0.000 2.418 68 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 68 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 68 G C 1.728 176.643 174.900 0.025 0.000 1.158 68 G CA 0.499 45.591 45.100 -0.013 0.000 0.771 68 G HN 0.262 nan 8.290 nan 0.000 0.545 69 L N 0.641 121.889 121.223 0.042 0.000 2.131 69 L HA -0.018 4.320 4.340 -0.002 0.000 0.210 69 L C 3.335 180.351 176.870 0.243 0.000 1.092 69 L CA 0.875 55.786 54.840 0.118 0.000 0.759 69 L CB -0.253 41.805 42.059 -0.001 0.000 0.903 69 L HN 0.308 nan 8.230 nan 0.000 0.435 70 A N -0.134 122.769 122.820 0.138 0.000 1.969 70 A HA -0.099 4.219 4.320 -0.002 0.000 0.218 70 A C 2.165 179.762 177.584 0.021 0.000 1.169 70 A CA 1.078 53.164 52.037 0.082 0.000 0.635 70 A CB -0.540 18.478 19.000 0.030 0.000 0.810 70 A HN 0.383 nan 8.150 nan 0.000 0.445 71 L N -0.787 120.442 121.223 0.010 0.000 2.376 71 L HA -0.082 4.257 4.340 -0.002 0.000 0.219 71 L C 1.620 178.523 176.870 0.055 0.000 1.133 71 L CA 0.563 55.391 54.840 -0.020 0.000 0.816 71 L CB -0.143 41.828 42.059 -0.146 0.000 0.933 71 L HN 0.340 nan 8.230 nan 0.000 0.449 72 Q N -0.156 119.704 119.800 0.100 0.000 2.189 72 Q HA 0.206 4.545 4.340 -0.002 0.000 0.221 72 Q C 1.248 177.220 176.000 -0.047 0.000 0.848 72 Q CA 0.575 56.440 55.803 0.102 0.000 1.007 72 Q CB 1.018 29.892 28.738 0.227 0.000 1.116 72 Q HN 0.474 nan 8.270 nan 0.000 0.481 73 G N 0.519 109.285 108.800 -0.058 0.000 2.176 73 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.253 73 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.253 73 G C -0.042 174.715 174.900 -0.239 0.000 0.979 73 G CA -0.191 44.804 45.100 -0.175 0.000 0.641 73 G HN 0.297 nan 8.290 nan 0.000 0.530 74 F N 0.016 119.977 119.950 0.018 0.000 2.380 74 F HA 0.625 5.151 4.527 -0.002 0.000 0.325 74 F C 1.274 177.094 175.800 0.035 0.000 1.136 74 F CA -0.472 57.551 58.000 0.038 0.000 1.171 74 F CB 0.862 39.899 39.000 0.063 0.000 1.230 74 F HN -0.010 nan 8.300 nan 0.000 0.554 75 R N 2.945 123.592 120.500 0.246 0.000 2.575 75 R HA 0.370 4.709 4.340 -0.002 0.000 0.281 75 R C -2.834 173.545 176.300 0.132 0.000 1.272 75 R CA -1.879 54.301 56.100 0.135 0.000 1.417 75 R CB 0.190 30.535 30.300 0.074 0.000 1.121 75 R HN 0.197 nan 8.270 nan 0.000 0.583 76 P HA 0.031 nan 4.420 nan 0.000 0.276 76 P C -0.871 176.386 177.300 -0.071 0.000 1.235 76 P CA -0.183 63.002 63.100 0.143 0.000 0.772 76 P CB 1.378 33.238 31.700 0.267 0.000 0.871 77 V N 5.797 125.563 119.914 -0.246 0.000 2.313 77 V HA 0.262 4.381 4.120 -0.002 0.000 0.262 77 V C -2.149 173.598 176.094 -0.579 0.000 1.011 77 V CA -1.754 60.357 62.300 -0.315 0.000 0.858 77 V CB 0.873 32.556 31.823 -0.234 0.000 1.104 77 V HN 0.502 nan 8.190 nan 0.000 0.456 78 P HA 0.399 nan 4.420 nan 0.000 0.276 78 P C -0.551 176.524 177.300 -0.375 0.000 1.261 78 P CA -0.365 62.238 63.100 -0.829 0.000 0.800 78 P CB 1.273 32.602 31.700 -0.618 0.000 1.066 79 E N 0.271 120.310 120.200 -0.268 0.000 2.293 79 E HA 0.491 4.840 4.350 -0.002 0.000 0.270 79 E C -1.246 175.338 176.600 -0.027 0.000 0.879 79 E CA -0.676 55.656 56.400 -0.114 0.000 0.756 79 E CB 1.133 30.772 29.700 -0.102 0.000 1.208 79 E HN 0.281 nan 8.360 nan 0.000 0.428 80 I N 4.616 125.205 120.570 0.032 0.000 2.354 80 I HA 0.099 4.268 4.170 -0.002 0.000 0.286 80 I C 1.411 177.584 176.117 0.094 0.000 1.007 80 I CA -0.368 60.996 61.300 0.107 0.000 1.167 80 I CB 1.614 39.703 38.000 0.148 0.000 1.320 80 I HN 0.746 nan 8.210 nan 0.000 0.458 81 Q N 4.603 124.496 119.800 0.154 0.000 2.118 81 Q HA -0.149 4.190 4.340 -0.002 0.000 0.211 81 Q C -0.549 175.248 176.000 -0.339 0.000 0.998 81 Q CA 1.977 57.800 55.803 0.032 0.000 0.872 81 Q CB 0.236 29.128 28.738 0.257 0.000 0.925 81 Q HN 0.530 nan 8.270 nan 0.000 0.414 82 F N -2.301 117.569 119.950 -0.133 0.000 2.574 82 F HA 0.188 4.714 4.527 -0.002 0.000 0.313 82 F C -0.196 175.282 175.800 -0.536 0.000 1.130 82 F CA -0.956 56.751 58.000 -0.488 0.000 0.936 82 F CB 1.118 39.522 39.000 -0.993 0.000 1.219 82 F HN -0.114 nan 8.300 nan 0.000 0.445 83 F N 1.717 121.528 119.950 -0.232 0.000 2.664 83 F HA 0.053 4.579 4.527 -0.002 0.000 0.297 83 F C 1.852 177.444 175.800 -0.346 0.000 1.164 83 F CA 1.287 59.144 58.000 -0.238 0.000 1.472 83 F CB -0.391 38.502 39.000 -0.178 0.000 1.108 83 F HN 0.564 nan 8.300 nan 0.000 0.596 84 G N -1.044 107.454 108.800 -0.504 0.000 2.572 84 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.216 84 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.216 84 G C 1.014 175.679 174.900 -0.392 0.000 1.133 84 G CA 0.187 44.981 45.100 -0.510 0.000 0.791 84 G HN 0.309 nan 8.290 nan 0.000 0.538 85 F N 0.279 120.104 119.950 -0.209 0.000 2.731 85 F HA 0.271 4.797 4.527 -0.001 0.000 0.304 85 F C 1.980 177.638 175.800 -0.237 0.000 1.133 85 F CA -1.331 56.584 58.000 -0.142 0.000 1.380 85 F CB -0.410 38.563 39.000 -0.044 0.000 1.079 85 F HN 0.030 nan 8.300 nan 0.000 0.550 86 V N -0.380 119.279 119.914 -0.425 0.000 2.759 86 V HA -0.275 3.843 4.120 -0.002 0.000 0.256 86 V C 1.969 177.881 176.094 -0.303 0.000 1.080 86 V CA 1.763 63.756 62.300 -0.511 0.000 1.101 86 V CB -0.593 30.531 31.823 -1.165 0.000 0.698 86 V HN 0.300 nan 8.190 nan 0.000 0.477 87 Y N 0.568 120.793 120.300 -0.125 0.000 2.421 87 Y HA -0.076 4.473 4.550 -0.002 0.000 0.292 87 Y C 2.376 178.259 175.900 -0.029 0.000 1.136 87 Y CA 1.366 59.423 58.100 -0.070 0.000 1.255 87 Y CB -0.470 37.962 38.460 -0.047 0.000 0.991 87 Y HN 0.364 nan 8.280 nan 0.000 0.552 88 E N -0.897 119.377 120.200 0.123 0.000 2.358 88 E HA -0.023 4.326 4.350 -0.002 0.000 0.195 88 E C 1.228 177.859 176.600 0.052 0.000 1.010 88 E CA 0.473 56.922 56.400 0.080 0.000 0.856 88 E CB 0.195 29.934 29.700 0.065 0.000 0.795 88 E HN 0.189 nan 8.360 nan 0.000 0.504 89 V N 0.432 120.368 119.914 0.036 0.000 2.991 89 V HA 0.106 4.225 4.120 -0.002 0.000 0.355 89 V C 0.779 176.885 176.094 0.021 0.000 1.384 89 V CA -0.009 62.309 62.300 0.030 0.000 1.171 89 V CB 0.004 31.849 31.823 0.037 0.000 1.190 89 V HN 0.158 nan 8.190 nan 0.000 0.540 90 M N 0.013 119.626 119.600 0.022 0.000 2.159 90 M HA -0.102 4.376 4.480 -0.002 0.000 0.263 90 M C 1.740 178.057 176.300 0.027 0.000 1.063 90 M CA 2.138 57.451 55.300 0.021 0.000 1.110 90 M CB -0.840 31.786 32.600 0.044 0.000 1.374 90 M HN 0.585 nan 8.290 nan 0.000 0.411 91 D N 0.028 120.446 120.400 0.030 0.000 2.097 91 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 91 D C 1.858 178.175 176.300 0.028 0.000 0.984 91 D CA 1.529 55.545 54.000 0.027 0.000 0.826 91 D CB 0.225 41.040 40.800 0.025 0.000 0.973 91 D HN 0.157 nan 8.370 nan 0.000 0.460 92 S N -0.641 115.078 115.700 0.031 0.000 2.383 92 S HA -0.104 4.364 4.470 -0.002 0.000 0.229 92 S C 2.025 176.648 174.600 0.038 0.000 1.030 92 S CA 0.729 58.950 58.200 0.035 0.000 1.002 92 S CB -0.182 63.043 63.200 0.042 0.000 0.829 92 S HN 0.338 nan 8.310 nan 0.000 0.467 93 I N 0.121 120.714 120.570 0.037 0.000 2.296 93 I HA -0.118 4.051 4.170 -0.002 0.000 0.242 93 I C 1.998 178.135 176.117 0.034 0.000 1.087 93 I CA 0.886 62.211 61.300 0.040 0.000 1.393 93 I CB -0.259 37.770 38.000 0.048 0.000 1.093 93 I HN 0.350 nan 8.210 nan 0.000 0.421 94 C N 0.267 119.584 119.300 0.028 0.000 2.527 94 C HA 0.204 4.663 4.460 -0.002 0.000 0.280 94 C C 2.541 177.541 174.990 0.017 0.000 1.353 94 C CA 0.395 59.424 59.018 0.020 0.000 1.749 94 C CB -0.916 26.835 27.740 0.018 0.000 2.088 94 C HN 0.624 nan 8.230 nan 0.000 0.508 95 G N -0.717 108.096 108.800 0.022 0.000 2.939 95 G HA2 0.124 4.083 3.960 -0.002 0.000 0.210 95 G HA3 0.124 4.083 3.960 -0.002 0.000 0.210 95 G C 1.441 176.359 174.900 0.030 0.000 1.160 95 G CA 0.450 45.563 45.100 0.023 0.000 0.770 95 G HN 0.441 nan 8.290 nan 0.000 0.543 96 Q N -0.486 119.333 119.800 0.032 0.000 2.061 96 Q HA 0.164 4.502 4.340 -0.002 0.000 0.159 96 Q C 2.501 178.527 176.000 0.043 0.000 0.530 96 Q CA 0.429 56.253 55.803 0.036 0.000 0.728 96 Q CB -0.936 27.819 28.738 0.028 0.000 1.004 96 Q HN 0.479 nan 8.270 nan 0.000 0.426 97 M N 0.215 119.839 119.600 0.040 0.000 2.202 97 M HA 0.081 4.560 4.480 -0.002 0.000 0.262 97 M C 1.790 178.122 176.300 0.055 0.000 1.063 97 M CA 2.194 57.522 55.300 0.047 0.000 1.097 97 M CB -0.435 32.192 32.600 0.045 0.000 1.382 97 M HN 0.107 nan 8.290 nan 0.000 0.413 98 A N 1.049 123.895 122.820 0.045 0.000 2.119 98 A HA 0.023 4.342 4.320 -0.002 0.000 0.217 98 A C 2.071 179.682 177.584 0.046 0.000 1.153 98 A CA 0.857 52.917 52.037 0.038 0.000 0.692 98 A CB -0.380 18.631 19.000 0.019 0.000 0.799 98 A HN 0.688 nan 8.150 nan 0.000 0.458 99 R N -1.085 119.453 120.500 0.064 0.000 2.404 99 R HA 0.360 4.699 4.340 -0.002 0.000 0.237 99 R C 1.327 177.729 176.300 0.170 0.000 0.907 99 R CA 0.030 56.192 56.100 0.104 0.000 1.063 99 R CB -0.040 30.312 30.300 0.086 0.000 1.134 99 R HN 0.450 nan 8.270 nan 0.000 0.529 100 I N 1.240 121.888 120.570 0.129 0.000 2.163 100 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 100 I C 2.766 178.988 176.117 0.175 0.000 1.085 100 I CA 1.476 62.858 61.300 0.135 0.000 1.347 100 I CB -0.251 37.806 38.000 0.094 0.000 1.044 100 I HN 0.149 nan 8.210 nan 0.000 0.408 101 R N 0.179 120.788 120.500 0.181 0.000 2.091 101 R HA -0.265 4.074 4.340 -0.002 0.000 0.238 101 R C 2.557 178.958 176.300 0.169 0.000 1.136 101 R CA 2.061 58.269 56.100 0.179 0.000 0.959 101 R CB -0.504 29.894 30.300 0.163 0.000 0.856 101 R HN 0.375 nan 8.270 nan 0.000 0.437 102 Y N 0.893 121.229 120.300 0.061 0.000 2.133 102 Y HA -0.200 4.349 4.550 -0.002 0.000 0.287 102 Y C 2.520 178.449 175.900 0.049 0.000 1.134 102 Y CA 1.986 60.113 58.100 0.045 0.000 1.133 102 Y CB -0.298 38.184 38.460 0.036 0.000 0.987 102 Y HN -0.030 nan 8.280 nan 0.000 0.502 103 R N -0.126 120.487 120.500 0.189 0.000 2.105 103 R HA -0.154 4.185 4.340 -0.002 0.000 0.239 103 R C 1.525 177.832 176.300 0.011 0.000 1.135 103 R CA 2.017 58.166 56.100 0.080 0.000 0.967 103 R CB -0.549 29.843 30.300 0.153 0.000 0.861 103 R HN 0.552 nan 8.270 nan 0.000 0.442 104 T N -3.644 110.949 114.554 0.064 0.000 3.105 104 T HA 0.233 4.582 4.350 -0.002 0.000 0.253 104 T C 0.993 175.701 174.700 0.014 0.000 1.047 104 T CA 0.252 62.402 62.100 0.084 0.000 0.944 104 T CB 0.753 69.758 68.868 0.228 0.000 1.016 104 T HN 0.379 nan 8.240 nan 0.000 0.544 105 G N 0.866 109.640 108.800 -0.043 0.000 2.283 105 G HA2 0.066 4.025 3.960 -0.002 0.000 0.280 105 G HA3 0.066 4.025 3.960 -0.002 0.000 0.280 105 G C 1.112 175.999 174.900 -0.022 0.000 1.029 105 G CA 0.472 45.534 45.100 -0.065 0.000 0.840 105 G HN 1.783 nan 8.290 nan 0.000 0.505 106 G N -0.977 107.834 108.800 0.019 0.000 2.234 106 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.235 106 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.235 106 G C 1.232 176.136 174.900 0.007 0.000 0.997 106 G CA 1.279 46.392 45.100 0.022 0.000 0.623 106 G HN 1.453 nan 8.290 nan 0.000 0.514 107 R N 0.092 120.570 120.500 -0.037 0.000 2.091 107 R HA 0.093 4.432 4.340 -0.002 0.000 0.238 107 R C 0.577 176.716 176.300 -0.267 0.000 1.136 107 R CA 1.500 57.492 56.100 -0.180 0.000 0.959 107 R CB -0.405 29.751 30.300 -0.240 0.000 0.856 107 R HN 0.486 nan 8.270 nan 0.000 0.437 108 Y N -1.214 119.136 120.300 0.082 0.000 2.562 108 Y HA 0.402 4.951 4.550 -0.001 0.000 0.343 108 Y C -0.206 175.792 175.900 0.162 0.000 1.025 108 Y CA -0.807 57.348 58.100 0.092 0.000 1.082 108 Y CB 1.765 40.246 38.460 0.035 0.000 1.264 108 Y HN 0.295 nan 8.280 nan 0.000 0.478 109 H N -1.306 117.891 119.070 0.211 0.000 3.008 109 H HA 0.695 5.250 4.556 -0.002 0.000 0.354 109 H C -1.574 173.821 175.328 0.111 0.000 1.252 109 H CA -1.322 54.803 56.048 0.127 0.000 1.117 109 H CB 1.330 31.141 29.762 0.081 0.000 1.857 109 H HN 0.376 nan 8.280 nan 0.000 0.547 110 M N 2.552 122.217 119.600 0.109 0.000 2.065 110 M HA 0.227 4.706 4.480 -0.002 0.000 0.308 110 M C -2.676 173.675 176.300 0.085 0.000 0.939 110 M CA -2.088 53.236 55.300 0.040 0.000 0.890 110 M CB 1.273 33.908 32.600 0.059 0.000 1.383 110 M HN 0.533 nan 8.290 nan 0.000 0.381 111 P HA 0.280 nan 4.420 nan 0.000 0.226 111 P C -0.448 176.884 177.300 0.054 0.000 1.783 111 P CA 0.241 63.402 63.100 0.102 0.000 0.980 111 P CB -0.362 31.414 31.700 0.126 0.000 1.967 112 I N 0.606 121.202 120.570 0.043 0.000 2.412 112 I HA 0.326 4.495 4.170 -0.002 0.000 0.296 112 I C 0.296 176.408 176.117 -0.009 0.000 0.987 112 I CA -0.364 60.948 61.300 0.019 0.000 1.180 112 I CB 2.023 40.042 38.000 0.032 0.000 1.340 112 I HN -0.114 nan 8.210 nan 0.000 0.455 113 T N 6.748 121.272 114.554 -0.049 0.000 2.864 113 T HA 0.530 4.879 4.350 -0.002 0.000 0.299 113 T C -0.229 174.421 174.700 -0.083 0.000 1.011 113 T CA -0.302 61.758 62.100 -0.065 0.000 0.975 113 T CB 0.713 69.514 68.868 -0.111 0.000 0.962 113 T HN 0.253 nan 8.240 nan 0.000 0.448 114 I N 3.772 124.320 120.570 -0.038 0.000 2.304 114 I HA 0.375 4.544 4.170 -0.002 0.000 0.291 114 I C 0.685 176.803 176.117 0.001 0.000 1.018 114 I CA -0.649 60.629 61.300 -0.036 0.000 1.260 114 I CB 0.886 38.890 38.000 0.007 0.000 1.390 114 I HN 0.287 nan 8.210 nan 0.000 0.475 115 R N 3.959 124.451 120.500 -0.013 0.000 2.404 115 R HA 0.652 4.991 4.340 -0.002 0.000 0.291 115 R C -0.468 175.848 176.300 0.027 0.000 1.025 115 R CA -0.406 55.726 56.100 0.054 0.000 0.991 115 R CB 1.720 32.043 30.300 0.040 0.000 1.053 115 R HN 0.569 nan 8.270 nan 0.000 0.479 116 S N 2.646 118.355 115.700 0.015 0.000 2.582 116 S HA 0.326 4.795 4.470 -0.002 0.000 0.287 116 S C -2.856 171.735 174.600 -0.015 0.000 1.146 116 S CA -1.193 57.012 58.200 0.008 0.000 0.941 116 S CB 1.575 64.834 63.200 0.097 0.000 1.115 116 S HN 0.362 nan 8.310 nan 0.000 0.458 117 P HA 0.648 nan 4.420 nan 0.000 0.281 117 P C -0.921 176.432 177.300 0.087 0.000 1.249 117 P CA -0.318 62.742 63.100 -0.067 0.000 0.810 117 P CB 0.552 32.150 31.700 -0.171 0.000 1.008 118 F N -2.078 117.723 119.950 -0.248 0.000 3.169 118 F HA 0.772 5.298 4.527 -0.002 0.000 0.325 118 F C -0.445 175.063 175.800 -0.487 0.000 1.175 118 F CA -0.425 57.439 58.000 -0.227 0.000 0.887 118 F CB 0.358 39.252 39.000 -0.176 0.000 1.457 118 F HN 0.785 nan 8.300 nan 0.000 0.496 119 G N -0.192 108.209 108.800 -0.666 0.000 2.719 119 G HA2 0.477 4.436 3.960 -0.002 0.000 0.686 119 G HA3 0.477 4.436 3.960 -0.002 0.000 0.686 119 G C -0.521 174.111 174.900 -0.446 0.000 1.201 119 G CA -0.313 44.153 45.100 -1.056 0.000 0.768 119 G HN 1.909 nan 8.290 nan 0.000 0.629 120 G N -1.250 107.549 108.800 -0.002 0.000 2.552 120 G HA2 0.901 4.860 3.960 -0.002 0.000 0.318 120 G HA3 0.901 4.860 3.960 -0.002 0.000 0.318 120 G C 1.127 176.182 174.900 0.257 0.000 1.240 120 G CA 0.751 45.986 45.100 0.224 0.000 1.002 120 G HN 2.511 nan 8.290 nan 0.000 0.493 121 G N -2.698 106.263 108.800 0.269 0.000 2.229 121 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.189 121 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.189 121 G C 0.698 175.748 174.900 0.248 0.000 1.000 121 G CA 0.809 46.059 45.100 0.250 0.000 0.663 121 G HN 1.967 nan 8.290 nan 0.000 0.493 122 V N -3.273 116.792 119.914 0.251 0.000 3.159 122 V HA 0.531 4.650 4.120 -0.002 0.000 0.333 122 V C 0.853 177.120 176.094 0.289 0.000 1.424 122 V CA 0.350 62.785 62.300 0.226 0.000 1.125 122 V CB -0.846 31.091 31.823 0.190 0.000 1.075 122 V HN 0.671 nan 8.190 nan 0.000 0.482 123 H N 1.386 120.511 119.070 0.092 0.000 2.677 123 H HA -0.131 4.424 4.556 -0.002 0.000 0.321 123 H C 0.835 176.175 175.328 0.020 0.000 1.171 123 H CA 0.933 57.020 56.048 0.066 0.000 1.139 123 H CB -1.989 27.808 29.762 0.058 0.000 1.515 123 H HN 0.952 nan 8.280 nan 0.000 0.423 124 T N -1.204 113.383 114.554 0.055 0.000 2.849 124 T HA 0.546 4.895 4.350 -0.002 0.000 0.284 124 T C -1.478 173.095 174.700 -0.211 0.000 1.004 124 T CA -1.365 60.673 62.100 -0.105 0.000 1.021 124 T CB 2.232 71.015 68.868 -0.141 0.000 1.013 124 T HN 0.141 nan 8.240 nan 0.000 0.527 125 P HA 0.210 nan 4.420 nan 0.000 0.286 125 P C -0.071 177.058 177.300 -0.286 0.000 1.293 125 P CA -0.605 62.285 63.100 -0.351 0.000 0.770 125 P CB 0.341 31.783 31.700 -0.430 0.000 1.206 126 E N -0.361 119.761 120.200 -0.130 0.000 2.437 126 E HA -0.005 4.344 4.350 -0.002 0.000 0.263 126 E C 0.231 176.892 176.600 0.101 0.000 1.030 126 E CA -0.069 56.297 56.400 -0.056 0.000 0.934 126 E CB -0.228 29.438 29.700 -0.056 0.000 0.943 126 E HN 0.345 nan 8.360 nan 0.000 0.444 127 L N 2.796 124.020 121.223 0.001 0.000 4.001 127 L HA -0.311 4.028 4.340 -0.002 0.000 0.413 127 L C 0.218 176.979 176.870 -0.183 0.000 1.185 127 L CA 0.415 55.238 54.840 -0.028 0.000 0.963 127 L CB -1.527 40.583 42.059 0.086 0.000 1.976 127 L HN 0.717 nan 8.230 nan 0.000 0.939 128 H N -2.662 116.174 119.070 -0.390 0.000 2.506 128 H HA 0.183 4.738 4.556 -0.002 0.000 0.289 128 H C 1.832 176.958 175.328 -0.338 0.000 1.009 128 H CA 1.244 56.969 56.048 -0.538 0.000 1.303 128 H CB 0.440 29.761 29.762 -0.736 0.000 1.453 128 H HN 0.223 nan 8.280 nan 0.000 0.526 129 S N 0.361 115.840 115.700 -0.368 0.000 2.540 129 S HA 0.058 4.527 4.470 -0.002 0.000 0.218 129 S C -0.304 173.964 174.600 -0.554 0.000 0.977 129 S CA -0.221 57.680 58.200 -0.499 0.000 0.918 129 S CB 0.140 62.936 63.200 -0.674 0.000 0.806 129 S HN 0.324 nan 8.310 nan 0.000 0.496 130 D N 2.548 122.672 120.400 -0.460 0.000 2.472 130 D HA 0.096 4.735 4.640 -0.002 0.000 0.237 130 D C -0.224 176.121 176.300 0.076 0.000 1.141 130 D CA 0.693 54.597 54.000 -0.160 0.000 0.875 130 D CB 0.399 41.155 40.800 -0.074 0.000 1.192 130 D HN -0.046 nan 8.370 nan 0.000 0.450 131 S N 1.638 117.453 115.700 0.191 0.000 2.404 131 S HA 0.256 4.724 4.470 -0.002 0.000 0.309 131 S C 0.662 175.326 174.600 0.106 0.000 1.076 131 S CA -0.572 57.726 58.200 0.163 0.000 1.095 131 S CB 0.116 63.468 63.200 0.254 0.000 0.972 131 S HN 0.312 nan 8.310 nan 0.000 0.484 132 L N 2.926 124.203 121.223 0.089 0.000 3.066 132 L HA 0.203 4.542 4.340 -0.002 0.000 0.265 132 L C 2.077 179.055 176.870 0.180 0.000 1.232 132 L CA -0.178 54.727 54.840 0.108 0.000 1.031 132 L CB 0.024 42.044 42.059 -0.066 0.000 1.379 132 L HN 0.545 nan 8.230 nan 0.000 0.563 133 E N 0.829 121.037 120.200 0.014 0.000 2.265 133 E HA -0.153 4.196 4.350 -0.002 0.000 0.196 133 E C 1.748 178.326 176.600 -0.036 0.000 0.996 133 E CA 1.411 57.754 56.400 -0.095 0.000 0.832 133 E CB -0.164 29.378 29.700 -0.265 0.000 0.756 133 E HN 0.396 nan 8.360 nan 0.000 0.491 134 G N 1.535 110.340 108.800 0.009 0.000 2.471 134 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.219 134 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.219 134 G C 1.741 176.653 174.900 0.020 0.000 1.125 134 G CA 0.634 45.741 45.100 0.011 0.000 0.775 134 G HN 0.211 nan 8.290 nan 0.000 0.548 135 L N 0.658 121.907 121.223 0.043 0.000 2.023 135 L HA -0.047 4.292 4.340 -0.002 0.000 0.205 135 L C 3.069 179.959 176.870 0.033 0.000 1.073 135 L CA 1.203 56.068 54.840 0.042 0.000 0.745 135 L CB -0.771 41.315 42.059 0.045 0.000 0.900 135 L HN 0.216 nan 8.230 nan 0.000 0.435 136 V N -2.556 117.389 119.914 0.052 0.000 2.667 136 V HA -0.041 4.078 4.120 -0.002 0.000 0.252 136 V C 2.445 178.537 176.094 -0.003 0.000 1.065 136 V CA 1.307 63.631 62.300 0.040 0.000 1.083 136 V CB -1.136 30.740 31.823 0.088 0.000 0.692 136 V HN 0.311 nan 8.190 nan 0.000 0.468 137 A N -0.132 122.672 122.820 -0.025 0.000 2.172 137 A HA -0.086 4.233 4.320 -0.002 0.000 0.216 137 A C 2.111 179.674 177.584 -0.035 0.000 1.154 137 A CA 1.400 53.407 52.037 -0.050 0.000 0.701 137 A CB -0.486 18.466 19.000 -0.081 0.000 0.789 137 A HN 0.706 nan 8.150 nan 0.000 0.465 138 Q N -1.217 118.572 119.800 -0.019 0.000 2.360 138 Q HA 0.054 4.392 4.340 -0.002 0.000 0.202 138 Q C 0.294 176.283 176.000 -0.018 0.000 0.915 138 Q CA 0.024 55.818 55.803 -0.016 0.000 0.943 138 Q CB 0.257 28.992 28.738 -0.005 0.000 1.064 138 Q HN 0.600 nan 8.270 nan 0.000 0.511 139 Q N 1.911 121.701 119.800 -0.017 0.000 2.398 139 Q HA 0.237 4.576 4.340 -0.002 0.000 0.251 139 Q C -2.559 173.422 176.000 -0.032 0.000 0.999 139 Q CA -2.479 53.310 55.803 -0.022 0.000 0.874 139 Q CB 1.042 29.775 28.738 -0.008 0.000 1.215 139 Q HN -0.143 nan 8.270 nan 0.000 0.470 140 P HA 0.158 nan 4.420 nan 0.000 0.264 140 P C 0.299 177.568 177.300 -0.052 0.000 1.193 140 P CA 1.000 64.064 63.100 -0.059 0.000 0.763 140 P CB 0.840 32.482 31.700 -0.097 0.000 0.810 141 G N 1.584 110.366 108.800 -0.029 0.000 2.184 141 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.206 141 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.206 141 G C -0.302 174.602 174.900 0.008 0.000 0.995 141 G CA -0.495 44.602 45.100 -0.004 0.000 0.651 141 G HN 0.450 nan 8.290 nan 0.000 0.511 142 L N -0.018 121.203 121.223 -0.003 0.000 2.341 142 L HA 0.724 5.063 4.340 -0.002 0.000 0.267 142 L C -0.017 176.846 176.870 -0.012 0.000 1.009 142 L CA -1.081 53.759 54.840 -0.001 0.000 0.819 142 L CB 2.119 44.177 42.059 -0.001 0.000 1.323 142 L HN -0.030 nan 8.230 nan 0.000 0.425 143 K N 1.357 121.750 120.400 -0.011 0.000 2.324 143 K HA 0.679 4.998 4.320 -0.002 0.000 0.253 143 K C -1.474 175.104 176.600 -0.037 0.000 0.932 143 K CA -0.730 55.544 56.287 -0.022 0.000 0.799 143 K CB 2.835 35.330 32.500 -0.008 0.000 1.154 143 K HN 0.200 nan 8.250 nan 0.000 0.425 144 V N 3.047 122.920 119.914 -0.068 0.000 2.376 144 V HA 0.302 4.421 4.120 -0.002 0.000 0.287 144 V C -0.545 175.472 176.094 -0.127 0.000 1.015 144 V CA -0.941 61.289 62.300 -0.116 0.000 0.834 144 V CB 1.503 33.230 31.823 -0.161 0.000 1.001 144 V HN 0.459 nan 8.190 nan 0.000 0.428 145 V N 6.360 126.207 119.914 -0.111 0.000 2.513 145 V HA 0.582 4.701 4.120 -0.002 0.000 0.299 145 V C -0.232 175.688 176.094 -0.290 0.000 1.035 145 V CA -0.437 61.801 62.300 -0.104 0.000 0.889 145 V CB 1.987 33.868 31.823 0.096 0.000 0.988 145 V HN 0.749 nan 8.190 nan 0.000 0.440 146 I N 6.228 126.665 120.570 -0.222 0.000 2.595 146 I HA 0.318 4.487 4.170 -0.002 0.000 0.276 146 I C -2.542 173.520 176.117 -0.093 0.000 1.109 146 I CA -1.478 59.703 61.300 -0.199 0.000 1.084 146 I CB 2.140 40.132 38.000 -0.014 0.000 1.206 146 I HN 0.445 nan 8.210 nan 0.000 0.486 147 P HA 0.151 nan 4.420 nan 0.000 0.274 147 P C 0.388 177.689 177.300 0.003 0.000 1.231 147 P CA -0.155 62.925 63.100 -0.034 0.000 0.790 147 P CB 1.489 33.184 31.700 -0.009 0.000 0.951 148 S N -0.977 114.760 115.700 0.062 0.000 2.632 148 S HA 0.178 4.647 4.470 -0.002 0.000 0.237 148 S C 0.506 175.191 174.600 0.143 0.000 1.037 148 S CA 0.018 58.261 58.200 0.071 0.000 1.009 148 S CB -0.433 62.819 63.200 0.085 0.000 0.974 148 S HN 0.669 nan 8.310 nan 0.000 0.544 149 T N -1.752 112.894 114.554 0.154 0.000 2.883 149 T HA 0.607 4.955 4.350 -0.002 0.000 0.301 149 T C -2.831 171.938 174.700 0.115 0.000 1.158 149 T CA -1.675 60.545 62.100 0.200 0.000 1.007 149 T CB 1.601 70.662 68.868 0.322 0.000 1.186 149 T HN -0.282 nan 8.240 nan 0.000 0.499 150 P HA -0.112 nan 4.420 nan 0.000 0.215 150 P C 1.135 178.533 177.300 0.163 0.000 1.157 150 P CA 0.964 64.091 63.100 0.044 0.000 0.874 150 P CB -0.171 31.513 31.700 -0.028 0.000 0.790 151 Y N 0.880 121.253 120.300 0.121 0.000 2.128 151 Y HA -0.235 4.314 4.550 -0.002 0.000 0.284 151 Y C 1.905 177.950 175.900 0.241 0.000 1.154 151 Y CA 1.806 60.022 58.100 0.195 0.000 1.149 151 Y CB -0.764 37.774 38.460 0.129 0.000 0.976 151 Y HN -0.097 nan 8.280 nan 0.000 0.505 152 D N 0.075 120.646 120.400 0.285 0.000 2.117 152 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 152 D C 2.325 178.699 176.300 0.124 0.000 0.982 152 D CA 1.378 55.491 54.000 0.188 0.000 0.828 152 D CB -0.592 40.337 40.800 0.215 0.000 0.967 152 D HN 0.488 nan 8.370 nan 0.000 0.464 153 A N 1.447 124.358 122.820 0.151 0.000 1.892 153 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 153 A C 2.115 179.761 177.584 0.102 0.000 1.188 153 A CA 2.166 54.344 52.037 0.236 0.000 0.631 153 A CB -0.572 18.543 19.000 0.192 0.000 0.822 153 A HN 0.198 nan 8.150 nan 0.000 0.447 154 K N -0.921 119.461 120.400 -0.031 0.000 2.002 154 K HA -0.094 4.225 4.320 -0.002 0.000 0.209 154 K C 2.108 178.452 176.600 -0.426 0.000 1.048 154 K CA 1.545 57.705 56.287 -0.211 0.000 0.930 154 K CB -0.648 31.742 32.500 -0.184 0.000 0.714 154 K HN 0.360 nan 8.250 nan 0.000 0.438 155 G N 1.338 109.826 108.800 -0.521 0.000 2.421 155 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 155 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 155 G C 1.524 176.271 174.900 -0.255 0.000 1.171 155 G CA 0.898 45.662 45.100 -0.560 0.000 0.775 155 G HN 0.245 nan 8.290 nan 0.000 0.543 156 L N -0.372 120.794 121.223 -0.095 0.000 2.141 156 L HA 0.023 4.362 4.340 -0.002 0.000 0.209 156 L C 2.643 179.438 176.870 -0.126 0.000 1.094 156 L CA 0.259 55.106 54.840 0.010 0.000 0.763 156 L CB -0.329 41.859 42.059 0.216 0.000 0.908 156 L HN 0.212 nan 8.230 nan 0.000 0.437 157 L N 0.109 121.120 121.223 -0.354 0.000 2.056 157 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 157 L C 2.287 178.897 176.870 -0.433 0.000 1.078 157 L CA 1.676 56.073 54.840 -0.739 0.000 0.749 157 L CB -0.339 41.194 42.059 -0.876 0.000 0.901 157 L HN 0.089 nan 8.230 nan 0.000 0.433 158 I N -1.170 119.194 120.570 -0.343 0.000 2.226 158 I HA -0.296 3.872 4.170 -0.002 0.000 0.245 158 I C 2.365 178.363 176.117 -0.198 0.000 1.100 158 I CA 1.375 62.513 61.300 -0.270 0.000 1.374 158 I CB -0.493 37.328 38.000 -0.300 0.000 1.057 158 I HN 0.201 nan 8.210 nan 0.000 0.413 159 S N 0.737 116.334 115.700 -0.173 0.000 2.368 159 S HA -0.155 4.314 4.470 -0.002 0.000 0.225 159 S C 2.264 176.808 174.600 -0.094 0.000 1.030 159 S CA 1.311 59.448 58.200 -0.104 0.000 0.999 159 S CB -0.341 62.820 63.200 -0.065 0.000 0.844 159 S HN 0.545 nan 8.310 nan 0.000 0.459 160 A N 1.599 124.344 122.820 -0.126 0.000 1.877 160 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 160 A C 2.052 179.570 177.584 -0.110 0.000 1.186 160 A CA 1.300 53.273 52.037 -0.107 0.000 0.620 160 A CB -0.724 18.184 19.000 -0.155 0.000 0.822 160 A HN 0.506 nan 8.150 nan 0.000 0.443 161 I N -1.121 119.355 120.570 -0.156 0.000 2.315 161 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 161 I C 2.697 178.770 176.117 -0.073 0.000 1.117 161 I CA 1.136 62.361 61.300 -0.124 0.000 1.404 161 I CB -0.374 37.531 38.000 -0.158 0.000 1.071 161 I HN 0.286 nan 8.210 nan 0.000 0.419 162 R N 0.386 120.841 120.500 -0.075 0.000 2.115 162 R HA -0.071 4.268 4.340 -0.002 0.000 0.226 162 R C 0.902 177.190 176.300 -0.020 0.000 1.100 162 R CA 0.413 56.486 56.100 -0.045 0.000 0.980 162 R CB -0.334 29.934 30.300 -0.052 0.000 0.875 162 R HN 0.309 nan 8.270 nan 0.000 0.445 163 D N 1.270 121.657 120.400 -0.022 0.000 2.487 163 D HA -0.072 4.567 4.640 -0.002 0.000 0.243 163 D C 0.135 176.452 176.300 0.027 0.000 1.154 163 D CA 0.301 54.300 54.000 -0.003 0.000 0.876 163 D CB 0.549 41.346 40.800 -0.005 0.000 1.161 163 D HN 0.035 nan 8.370 nan 0.000 0.478 164 N N 3.070 121.794 118.700 0.039 0.000 2.515 164 N HA -0.014 4.725 4.740 -0.002 0.000 0.191 164 N C -0.464 175.148 175.510 0.169 0.000 1.182 164 N CA 0.413 53.529 53.050 0.111 0.000 0.879 164 N CB 0.382 38.876 38.487 0.012 0.000 0.984 164 N HN 0.501 nan 8.380 nan 0.000 0.453 165 D N -0.188 120.268 120.400 0.094 0.000 2.450 165 D HA 0.347 4.985 4.640 -0.002 0.000 0.238 165 D C -2.649 173.687 176.300 0.060 0.000 1.020 165 D CA -1.571 52.483 54.000 0.090 0.000 1.010 165 D CB 1.933 42.772 40.800 0.064 0.000 1.342 165 D HN -0.183 nan 8.370 nan 0.000 0.530 166 P HA 0.083 nan 4.420 nan 0.000 0.267 166 P C -0.694 176.620 177.300 0.023 0.000 1.205 166 P CA -0.013 63.109 63.100 0.036 0.000 0.765 166 P CB 0.617 32.340 31.700 0.038 0.000 0.828 167 V N 5.761 125.684 119.914 0.015 0.000 2.588 167 V HA 0.375 4.494 4.120 -0.002 0.000 0.304 167 V C 0.158 176.262 176.094 0.018 0.000 1.042 167 V CA -0.532 61.777 62.300 0.014 0.000 0.877 167 V CB 1.948 33.781 31.823 0.017 0.000 0.996 167 V HN 0.373 nan 8.190 nan 0.000 0.425 168 I N 4.960 125.531 120.570 0.001 0.000 2.307 168 I HA 0.354 4.523 4.170 -0.002 0.000 0.289 168 I C -0.870 175.228 176.117 -0.031 0.000 1.021 168 I CA -0.210 61.070 61.300 -0.033 0.000 1.224 168 I CB 0.937 38.885 38.000 -0.086 0.000 1.376 168 I HN 0.506 nan 8.210 nan 0.000 0.470 169 F N 8.029 127.878 119.950 -0.168 0.000 2.334 169 F HA 0.488 5.013 4.527 -0.002 0.000 0.367 169 F C -0.580 175.108 175.800 -0.187 0.000 1.115 169 F CA -0.520 57.388 58.000 -0.152 0.000 1.116 169 F CB 0.609 39.544 39.000 -0.109 0.000 1.230 169 F HN 0.218 nan 8.300 nan 0.000 0.484 170 L N 6.187 127.093 121.223 -0.530 0.000 2.264 170 L HA 0.405 4.744 4.340 -0.002 0.000 0.289 170 L C -0.521 176.194 176.870 -0.259 0.000 1.044 170 L CA -0.486 54.111 54.840 -0.405 0.000 0.807 170 L CB 1.262 42.954 42.059 -0.612 0.000 1.192 170 L HN 0.522 nan 8.230 nan 0.000 0.425 171 E N 2.552 122.678 120.200 -0.123 0.000 2.114 171 E HA 0.192 4.541 4.350 -0.002 0.000 0.266 171 E C -0.684 175.597 176.600 -0.531 0.000 0.896 171 E CA -0.660 55.561 56.400 -0.299 0.000 0.750 171 E CB 1.286 30.850 29.700 -0.226 0.000 1.121 171 E HN 0.380 nan 8.360 nan 0.000 0.413 172 H N 4.813 123.450 119.070 -0.722 0.000 3.026 172 H HA 0.037 4.592 4.556 -0.002 0.000 0.289 172 H C 1.082 175.857 175.328 -0.922 0.000 1.022 172 H CA 0.266 55.693 56.048 -1.034 0.000 1.477 172 H CB 0.600 29.879 29.762 -0.805 0.000 1.510 172 H HN 0.690 nan 8.280 nan 0.000 0.535 173 L N 4.117 124.856 121.223 -0.806 0.000 2.021 173 L HA -0.283 4.056 4.340 -0.002 0.000 0.215 173 L C 2.668 179.448 176.870 -0.150 0.000 1.074 173 L CA 1.854 56.393 54.840 -0.502 0.000 0.760 173 L CB -0.300 41.578 42.059 -0.302 0.000 0.889 173 L HN 0.537 nan 8.230 nan 0.000 0.433 174 K N 0.401 120.855 120.400 0.089 0.000 2.211 174 K HA -0.117 4.201 4.320 -0.002 0.000 0.203 174 K C 1.900 178.491 176.600 -0.015 0.000 1.050 174 K CA 0.928 57.267 56.287 0.088 0.000 0.945 174 K CB 0.057 32.632 32.500 0.124 0.000 0.732 174 K HN 0.322 nan 8.250 nan 0.000 0.451 175 L N -0.016 121.147 121.223 -0.099 0.000 2.558 175 L HA -0.016 4.323 4.340 -0.002 0.000 0.225 175 L C 1.534 178.339 176.870 -0.109 0.000 1.128 175 L CA -0.073 54.686 54.840 -0.135 0.000 0.868 175 L CB -0.287 41.660 42.059 -0.187 0.000 1.006 175 L HN 0.095 nan 8.230 nan 0.000 0.454 176 Y N 1.320 121.555 120.300 -0.108 0.000 2.114 176 Y HA -0.241 4.307 4.550 -0.002 0.000 0.282 176 Y C 1.924 177.766 175.900 -0.096 0.000 1.165 176 Y CA 1.447 59.480 58.100 -0.111 0.000 1.148 176 Y CB -0.108 38.276 38.460 -0.127 0.000 0.972 176 Y HN 0.100 nan 8.280 nan 0.000 0.504 177 R N -1.130 119.432 120.500 0.103 0.000 2.615 177 R HA 0.146 4.485 4.340 -0.002 0.000 0.448 177 R C 1.619 177.927 176.300 0.015 0.000 1.009 177 R CA 0.630 56.749 56.100 0.033 0.000 1.111 177 R CB 0.308 30.645 30.300 0.062 0.000 1.461 177 R HN 0.217 nan 8.270 nan 0.000 0.587 178 S N 0.684 116.385 115.700 0.002 0.000 2.368 178 S HA -0.054 4.414 4.470 -0.002 0.000 0.224 178 S C 0.581 175.277 174.600 0.160 0.000 1.029 178 S CA 0.596 58.833 58.200 0.062 0.000 0.988 178 S CB -0.343 62.902 63.200 0.074 0.000 0.838 178 S HN 0.349 nan 8.310 nan 0.000 0.462 179 F N -0.948 118.984 119.950 -0.031 0.000 2.713 179 F HA 0.732 5.258 4.527 -0.002 0.000 0.311 179 F C -0.837 174.969 175.800 0.010 0.000 1.141 179 F CA -1.647 56.343 58.000 -0.017 0.000 0.939 179 F CB 1.078 40.058 39.000 -0.033 0.000 1.325 179 F HN -0.246 nan 8.300 nan 0.000 0.453 180 R N 1.517 122.079 120.500 0.103 0.000 2.540 180 R HA 0.570 4.909 4.340 -0.002 0.000 0.287 180 R C -1.202 175.195 176.300 0.160 0.000 0.980 180 R CA -0.940 55.164 56.100 0.006 0.000 0.966 180 R CB 1.893 32.222 30.300 0.049 0.000 1.106 180 R HN 0.844 nan 8.270 nan 0.000 0.480 181 Q N 1.363 121.202 119.800 0.066 0.000 2.377 181 Q HA 0.130 4.468 4.340 -0.002 0.000 0.279 181 Q C -1.476 174.590 176.000 0.110 0.000 1.049 181 Q CA -0.789 55.113 55.803 0.165 0.000 0.825 181 Q CB 2.282 31.169 28.738 0.248 0.000 1.401 181 Q HN 0.433 nan 8.270 nan 0.000 0.404 182 E N 1.574 121.835 120.200 0.102 0.000 2.406 182 E HA 0.231 4.580 4.350 -0.002 0.000 0.258 182 E C -1.594 175.083 176.600 0.129 0.000 1.043 182 E CA 0.255 56.704 56.400 0.081 0.000 0.929 182 E CB 0.618 30.343 29.700 0.042 0.000 0.969 182 E HN 0.309 nan 8.360 nan 0.000 0.462 183 V N 7.811 127.807 119.914 0.137 0.000 2.531 183 V HA 0.395 4.513 4.120 -0.002 0.000 0.301 183 V C -2.195 173.986 176.094 0.145 0.000 1.034 183 V CA -2.115 60.307 62.300 0.203 0.000 0.865 183 V CB 1.822 33.762 31.823 0.196 0.000 0.995 183 V HN 0.742 nan 8.190 nan 0.000 0.424 184 P HA 0.175 nan 4.420 nan 0.000 0.269 184 P C -0.293 177.096 177.300 0.148 0.000 1.209 184 P CA -0.139 62.993 63.100 0.053 0.000 0.776 184 P CB 0.566 32.186 31.700 -0.133 0.000 0.876 185 E N 1.285 121.549 120.200 0.106 0.000 2.349 185 E HA 0.461 4.810 4.350 -0.002 0.000 0.262 185 E C 0.925 177.600 176.600 0.126 0.000 1.088 185 E CA 0.169 56.632 56.400 0.106 0.000 0.899 185 E CB 0.361 30.102 29.700 0.069 0.000 1.044 185 E HN 0.730 nan 8.360 nan 0.000 0.420 186 G N 1.724 110.586 108.800 0.103 0.000 2.828 186 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.463 186 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.463 186 G C -0.755 174.209 174.900 0.107 0.000 1.394 186 G CA -0.134 45.020 45.100 0.090 0.000 0.862 186 G HN 0.564 nan 8.290 nan 0.000 0.540 187 E N -0.495 119.742 120.200 0.062 0.000 2.316 187 E HA 0.607 4.956 4.350 -0.002 0.000 0.275 187 E C -0.168 176.492 176.600 0.099 0.000 1.029 187 E CA -0.197 56.210 56.400 0.011 0.000 0.871 187 E CB 0.768 30.456 29.700 -0.019 0.000 1.022 187 E HN 1.653 nan 8.360 nan 0.000 0.418 188 Y N -0.610 119.659 120.300 -0.051 0.000 2.519 188 Y HA 0.651 5.200 4.550 -0.002 0.000 0.336 188 Y C -1.016 174.835 175.900 -0.082 0.000 1.089 188 Y CA -1.033 57.036 58.100 -0.052 0.000 1.025 188 Y CB 1.156 39.587 38.460 -0.048 0.000 1.318 188 Y HN 0.641 nan 8.280 nan 0.000 0.452 189 T N 1.285 115.858 114.554 0.032 0.000 2.942 189 T HA 0.839 5.187 4.350 -0.002 0.000 0.289 189 T C -0.927 173.804 174.700 0.051 0.000 1.044 189 T CA -0.813 61.253 62.100 -0.058 0.000 1.023 189 T CB 1.881 70.723 68.868 -0.044 0.000 1.123 189 T HN 0.742 nan 8.240 nan 0.000 0.512 190 I N 2.296 122.870 120.570 0.006 0.000 2.478 190 I HA 0.364 4.533 4.170 -0.002 0.000 0.287 190 I C -2.409 173.731 176.117 0.037 0.000 1.042 190 I CA -2.835 58.501 61.300 0.060 0.000 1.067 190 I CB 2.557 40.604 38.000 0.078 0.000 1.233 190 I HN 0.472 nan 8.210 nan 0.000 0.431 191 P HA 0.080 nan 4.420 nan 0.000 0.264 191 P C -0.367 176.951 177.300 0.030 0.000 1.183 191 P CA 0.379 63.497 63.100 0.030 0.000 0.763 191 P CB 0.594 32.314 31.700 0.034 0.000 0.807 192 I N 1.670 122.252 120.570 0.019 0.000 2.474 192 I HA 0.263 4.432 4.170 -0.002 0.000 0.287 192 I C 1.524 177.648 176.117 0.012 0.000 1.048 192 I CA 0.538 61.850 61.300 0.019 0.000 1.383 192 I CB 0.240 38.248 38.000 0.013 0.000 1.412 192 I HN 0.698 nan 8.210 nan 0.000 0.531 193 G N 4.095 112.899 108.800 0.008 0.000 2.132 193 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.234 193 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.234 193 G C -0.110 174.794 174.900 0.008 0.000 0.989 193 G CA -0.232 44.868 45.100 -0.000 0.000 0.676 193 G HN 0.573 nan 8.290 nan 0.000 0.522 194 K N 0.594 121.005 120.400 0.020 0.000 2.358 194 K HA 0.816 5.135 4.320 -0.002 0.000 0.260 194 K C 0.394 177.017 176.600 0.037 0.000 0.956 194 K CA 0.252 56.557 56.287 0.029 0.000 0.834 194 K CB 1.207 33.730 32.500 0.039 0.000 1.102 194 K HN 0.727 nan 8.250 nan 0.000 0.431 195 A N 3.047 125.887 122.820 0.033 0.000 2.242 195 A HA 0.672 4.991 4.320 -0.002 0.000 0.304 195 A C -0.846 176.767 177.584 0.048 0.000 1.100 195 A CA -0.263 51.798 52.037 0.041 0.000 0.860 195 A CB 0.380 19.399 19.000 0.031 0.000 1.168 195 A HN 0.891 nan 8.150 nan 0.000 0.503 196 D N -1.069 119.362 120.400 0.053 0.000 2.602 196 D HA 0.331 4.969 4.640 -0.002 0.000 0.236 196 D C -1.206 175.117 176.300 0.038 0.000 1.209 196 D CA -0.483 53.547 54.000 0.049 0.000 0.831 196 D CB 0.644 41.484 40.800 0.066 0.000 1.478 196 D HN 0.190 nan 8.370 nan 0.000 0.438 197 I N 1.777 122.362 120.570 0.026 0.000 2.312 197 I HA 0.144 4.313 4.170 -0.002 0.000 0.291 197 I C 1.183 177.306 176.117 0.011 0.000 1.031 197 I CA -0.440 60.870 61.300 0.016 0.000 1.293 197 I CB 0.954 38.958 38.000 0.008 0.000 1.403 197 I HN 0.364 nan 8.210 nan 0.000 0.484 198 K N 4.532 124.938 120.400 0.011 0.000 2.186 198 K HA 0.109 4.428 4.320 -0.002 0.000 0.202 198 K C 0.705 177.296 176.600 -0.015 0.000 1.052 198 K CA 0.857 57.144 56.287 0.001 0.000 0.965 198 K CB 0.190 32.693 32.500 0.005 0.000 0.746 198 K HN 0.463 nan 8.250 nan 0.000 0.457 199 R N 0.602 121.094 120.500 -0.014 0.000 2.518 199 R HA 0.132 4.471 4.340 -0.002 0.000 0.287 199 R C -1.511 174.781 176.300 -0.013 0.000 1.135 199 R CA -0.282 55.806 56.100 -0.020 0.000 0.967 199 R CB 1.108 31.392 30.300 -0.028 0.000 1.212 199 R HN 0.006 nan 8.270 nan 0.000 0.422 200 E N 2.540 122.732 120.200 -0.013 0.000 2.257 200 E HA 0.310 4.659 4.350 -0.002 0.000 0.278 200 E C -0.636 175.959 176.600 -0.010 0.000 1.049 200 E CA -0.028 56.366 56.400 -0.009 0.000 0.876 200 E CB 0.966 30.661 29.700 -0.009 0.000 1.035 200 E HN 0.730 nan 8.360 nan 0.000 0.419 201 G N 3.102 111.898 108.800 -0.007 0.000 2.714 201 G HA2 0.311 4.269 3.960 -0.002 0.000 0.292 201 G HA3 0.311 4.269 3.960 -0.002 0.000 0.292 201 G C -0.210 174.688 174.900 -0.004 0.000 1.308 201 G CA -0.467 44.630 45.100 -0.007 0.000 0.964 201 G HN 0.462 nan 8.290 nan 0.000 0.484 202 K N -1.456 118.943 120.400 -0.003 0.000 2.544 202 K HA 0.218 4.536 4.320 -0.002 0.000 0.213 202 K C 1.026 177.627 176.600 0.001 0.000 1.392 202 K CA 0.328 56.614 56.287 -0.001 0.000 0.980 202 K CB 0.783 33.282 32.500 -0.002 0.000 1.177 202 K HN 0.329 nan 8.250 nan 0.000 0.570 203 D N -0.230 120.170 120.400 0.001 0.000 2.324 203 D HA 0.178 4.817 4.640 -0.002 0.000 0.212 203 D C 0.068 176.370 176.300 0.003 0.000 0.984 203 D CA 0.477 54.479 54.000 0.003 0.000 0.885 203 D CB 1.347 42.149 40.800 0.004 0.000 0.996 203 D HN 0.180 nan 8.370 nan 0.000 0.505 204 I N 0.046 120.616 120.570 0.000 0.000 2.841 204 I HA 0.132 4.301 4.170 -0.002 0.000 0.298 204 I C -1.397 174.718 176.117 -0.004 0.000 1.304 204 I CA -0.341 60.958 61.300 -0.002 0.000 1.019 204 I CB 2.461 40.460 38.000 -0.002 0.000 1.282 204 I HN -0.329 nan 8.210 nan 0.000 0.432 205 T N 7.289 121.840 114.554 -0.005 0.000 2.733 205 T HA 0.497 4.845 4.350 -0.002 0.000 0.294 205 T C -0.184 174.515 174.700 -0.003 0.000 0.956 205 T CA -0.304 61.794 62.100 -0.003 0.000 0.987 205 T CB 0.431 69.298 68.868 -0.002 0.000 0.920 205 T HN 0.190 nan 8.240 nan 0.000 0.470 206 I N 5.131 125.701 120.570 -0.001 0.000 2.307 206 I HA 0.401 4.569 4.170 -0.002 0.000 0.289 206 I C 0.086 176.209 176.117 0.011 0.000 1.021 206 I CA -0.722 60.578 61.300 0.000 0.000 1.224 206 I CB 0.601 38.598 38.000 -0.005 0.000 1.376 206 I HN 0.564 nan 8.210 nan 0.000 0.470 207 I N 5.585 126.167 120.570 0.019 0.000 2.354 207 I HA 0.730 4.899 4.170 -0.002 0.000 0.292 207 I C 0.293 176.448 176.117 0.063 0.000 0.989 207 I CA -0.227 61.098 61.300 0.042 0.000 1.188 207 I CB 1.801 39.827 38.000 0.044 0.000 1.342 207 I HN 0.738 nan 8.210 nan 0.000 0.457 208 A N 5.660 128.534 122.820 0.089 0.000 2.568 208 A HA 0.922 5.241 4.320 -0.002 0.000 0.291 208 A C -1.818 175.891 177.584 0.208 0.000 1.159 208 A CA -0.491 51.604 52.037 0.096 0.000 0.679 208 A CB 1.811 20.808 19.000 -0.004 0.000 1.285 208 A HN 0.711 nan 8.150 nan 0.000 0.428 209 Y N -3.120 117.198 120.300 0.029 0.000 2.656 209 Y HA 0.705 5.254 4.550 -0.002 0.000 0.334 209 Y C 0.603 176.539 175.900 0.061 0.000 1.179 209 Y CA -0.603 57.518 58.100 0.035 0.000 1.050 209 Y CB 0.256 38.730 38.460 0.022 0.000 1.308 209 Y HN 2.483 nan 8.280 nan 0.000 0.456 210 G N 1.025 109.925 108.800 0.168 0.000 2.574 210 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.286 210 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.286 210 G C 0.989 175.825 174.900 -0.107 0.000 1.212 210 G CA 1.177 46.331 45.100 0.091 0.000 0.979 210 G HN 1.902 nan 8.290 nan 0.000 0.557 211 A N -1.401 121.233 122.820 -0.312 0.000 2.119 211 A HA 0.268 4.587 4.320 -0.002 0.000 0.217 211 A C 2.371 179.869 177.584 -0.144 0.000 1.153 211 A CA 2.364 54.159 52.037 -0.403 0.000 0.692 211 A CB -0.306 18.198 19.000 -0.828 0.000 0.799 211 A HN 0.599 nan 8.150 nan 0.000 0.458 212 M N -0.319 119.203 119.600 -0.129 0.000 2.630 212 M HA -0.016 4.463 4.480 -0.002 0.000 0.254 212 M C 1.822 178.094 176.300 -0.047 0.000 1.092 212 M CA 0.704 55.951 55.300 -0.088 0.000 1.087 212 M CB -0.951 31.553 32.600 -0.161 0.000 1.453 212 M HN 0.252 nan 8.290 nan 0.000 0.509 213 V N -0.629 119.270 119.914 -0.026 0.000 2.379 213 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 213 V C 2.535 178.634 176.094 0.008 0.000 1.044 213 V CA 1.676 63.980 62.300 0.006 0.000 1.036 213 V CB -1.000 30.845 31.823 0.036 0.000 0.664 213 V HN 0.508 nan 8.190 nan 0.000 0.453 214 H N 0.428 119.456 119.070 -0.069 0.000 2.387 214 H HA -0.129 4.426 4.556 -0.002 0.000 0.299 214 H C 2.187 177.473 175.328 -0.069 0.000 1.090 214 H CA 1.608 57.602 56.048 -0.091 0.000 1.332 214 H CB 0.284 29.983 29.762 -0.105 0.000 1.386 214 H HN 0.401 nan 8.280 nan 0.000 0.516 215 E N 0.355 120.525 120.200 -0.051 0.000 2.204 215 E HA -0.067 4.281 4.350 -0.002 0.000 0.194 215 E C 2.397 178.977 176.600 -0.034 0.000 0.989 215 E CA 0.590 56.974 56.400 -0.025 0.000 0.824 215 E CB -0.020 29.726 29.700 0.075 0.000 0.756 215 E HN 0.402 nan 8.360 nan 0.000 0.477 216 S N 0.945 116.615 115.700 -0.049 0.000 2.377 216 S HA 0.013 4.482 4.470 -0.002 0.000 0.223 216 S C 2.157 176.717 174.600 -0.067 0.000 1.030 216 S CA 0.451 58.628 58.200 -0.038 0.000 0.970 216 S CB -0.110 63.074 63.200 -0.026 0.000 0.830 216 S HN 0.153 nan 8.310 nan 0.000 0.473 217 L N 1.370 122.526 121.223 -0.113 0.000 2.046 217 L HA -0.085 4.253 4.340 -0.002 0.000 0.208 217 L C 2.550 179.311 176.870 -0.181 0.000 1.077 217 L CA 1.230 55.989 54.840 -0.135 0.000 0.747 217 L CB -0.381 41.589 42.059 -0.149 0.000 0.896 217 L HN 0.258 nan 8.230 nan 0.000 0.432 218 K N 0.227 120.450 120.400 -0.296 0.000 2.097 218 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 218 K C 2.094 178.617 176.600 -0.128 0.000 1.049 218 K CA 1.243 57.330 56.287 -0.333 0.000 0.933 218 K CB -0.019 32.127 32.500 -0.589 0.000 0.717 218 K HN 0.277 nan 8.250 nan 0.000 0.442 219 A N 0.825 123.638 122.820 -0.011 0.000 1.929 219 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 219 A C 2.270 179.867 177.584 0.022 0.000 1.176 219 A CA 1.498 53.586 52.037 0.086 0.000 0.628 219 A CB -0.614 18.434 19.000 0.081 0.000 0.816 219 A HN 0.432 nan 8.150 nan 0.000 0.444 220 A N 0.019 122.828 122.820 -0.018 0.000 1.933 220 A HA 0.173 4.492 4.320 -0.002 0.000 0.218 220 A C 2.446 180.014 177.584 -0.026 0.000 1.175 220 A CA 1.910 53.934 52.037 -0.022 0.000 0.628 220 A CB -0.929 18.051 19.000 -0.033 0.000 0.814 220 A HN 1.044 nan 8.150 nan 0.000 0.444 221 A N -0.889 121.904 122.820 -0.046 0.000 2.019 221 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 221 A C 2.042 179.610 177.584 -0.026 0.000 1.164 221 A CA 1.782 53.790 52.037 -0.048 0.000 0.644 221 A CB -0.298 18.654 19.000 -0.080 0.000 0.805 221 A HN 0.484 nan 8.150 nan 0.000 0.449 222 E N -0.010 120.188 120.200 -0.004 0.000 2.190 222 E HA 0.026 4.375 4.350 -0.002 0.000 0.191 222 E C 1.839 178.449 176.600 0.017 0.000 0.978 222 E CA 0.398 56.811 56.400 0.021 0.000 0.839 222 E CB -0.144 29.602 29.700 0.076 0.000 0.787 222 E HN 0.648 nan 8.360 nan 0.000 0.473 223 L N 0.842 122.072 121.223 0.012 0.000 2.275 223 L HA -0.114 4.224 4.340 -0.002 0.000 0.215 223 L C 2.418 179.288 176.870 0.000 0.000 1.119 223 L CA 0.833 55.677 54.840 0.006 0.000 0.790 223 L CB -0.188 41.873 42.059 0.003 0.000 0.919 223 L HN 0.057 nan 8.230 nan 0.000 0.443 224 E N 1.080 121.277 120.200 -0.005 0.000 2.106 224 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 224 E C 1.990 178.587 176.600 -0.005 0.000 0.984 224 E CA 1.358 57.753 56.400 -0.008 0.000 0.806 224 E CB 0.053 29.744 29.700 -0.014 0.000 0.750 224 E HN 0.278 nan 8.360 nan 0.000 0.458 225 K N 0.045 120.443 120.400 -0.003 0.000 2.280 225 K HA -0.107 4.212 4.320 -0.002 0.000 0.202 225 K C 1.259 177.859 176.600 0.000 0.000 1.047 225 K CA 1.267 57.553 56.287 -0.002 0.000 0.942 225 K CB 0.007 32.507 32.500 0.001 0.000 0.739 225 K HN 0.214 nan 8.250 nan 0.000 0.457 226 E N -0.445 119.756 120.200 0.001 0.000 2.465 226 E HA 0.079 4.428 4.350 -0.002 0.000 0.195 226 E C 0.363 176.964 176.600 0.001 0.000 1.028 226 E CA 0.010 56.411 56.400 0.002 0.000 0.899 226 E CB 0.845 30.547 29.700 0.003 0.000 1.032 226 E HN 0.405 nan 8.360 nan 0.000 0.468 227 G N 1.783 110.582 108.800 -0.001 0.000 2.147 227 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.244 227 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.244 227 G C 0.104 175.004 174.900 -0.000 0.000 1.005 227 G CA -0.034 45.066 45.100 -0.001 0.000 0.713 227 G HN 0.264 nan 8.290 nan 0.000 0.515 228 I N 1.269 121.839 120.570 -0.000 0.000 2.330 228 I HA 0.400 4.569 4.170 -0.002 0.000 0.289 228 I C 0.514 176.630 176.117 -0.003 0.000 1.001 228 I CA -0.552 60.748 61.300 0.000 0.000 1.193 228 I CB 1.926 39.927 38.000 0.002 0.000 1.345 228 I HN 0.114 nan 8.210 nan 0.000 0.461 229 S N 5.914 121.612 115.700 -0.003 0.000 2.409 229 S HA 0.603 5.071 4.470 -0.002 0.000 0.308 229 S C -0.042 174.555 174.600 -0.005 0.000 1.080 229 S CA -0.556 57.641 58.200 -0.005 0.000 1.081 229 S CB 0.148 63.345 63.200 -0.005 0.000 1.009 229 S HN 0.655 nan 8.310 nan 0.000 0.502 230 A N 4.328 127.143 122.820 -0.008 0.000 2.292 230 A HA 0.551 4.870 4.320 -0.002 0.000 0.319 230 A C -0.107 177.471 177.584 -0.010 0.000 1.206 230 A CA -0.724 51.309 52.037 -0.008 0.000 0.835 230 A CB 0.569 19.563 19.000 -0.009 0.000 1.164 230 A HN 0.846 nan 8.150 nan 0.000 0.505 231 E N 2.539 122.735 120.200 -0.007 0.000 2.109 231 E HA 0.477 4.826 4.350 -0.002 0.000 0.278 231 E C -1.230 175.368 176.600 -0.003 0.000 0.954 231 E CA -0.463 55.934 56.400 -0.005 0.000 0.779 231 E CB 0.972 30.671 29.700 -0.003 0.000 1.093 231 E HN 0.396 nan 8.360 nan 0.000 0.401 232 V N 5.348 125.259 119.914 -0.005 0.000 2.383 232 V HA 0.241 4.360 4.120 -0.002 0.000 0.275 232 V C -0.110 175.990 176.094 0.010 0.000 1.036 232 V CA -0.770 61.530 62.300 -0.000 0.000 0.889 232 V CB 1.204 33.021 31.823 -0.009 0.000 0.985 232 V HN 0.490 nan 8.190 nan 0.000 0.459 233 V N 3.617 123.542 119.914 0.019 0.000 2.435 233 V HA 0.397 4.516 4.120 -0.002 0.000 0.290 233 V C -0.281 175.841 176.094 0.046 0.000 1.030 233 V CA -0.505 61.813 62.300 0.030 0.000 0.881 233 V CB 1.851 33.691 31.823 0.028 0.000 0.983 233 V HN 0.891 nan 8.190 nan 0.000 0.445 234 D N 3.613 124.046 120.400 0.055 0.000 2.373 234 D HA 0.355 4.993 4.640 -0.002 0.000 0.227 234 D C 0.930 177.276 176.300 0.076 0.000 1.091 234 D CA -0.270 53.777 54.000 0.077 0.000 0.840 234 D CB 1.487 42.334 40.800 0.080 0.000 1.060 234 D HN 0.398 nan 8.370 nan 0.000 0.502 235 L N 3.762 125.038 121.223 0.087 0.000 2.081 235 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 235 L C 1.889 178.780 176.870 0.035 0.000 1.080 235 L CA 0.826 55.696 54.840 0.049 0.000 0.754 235 L CB -0.300 41.772 42.059 0.022 0.000 0.893 235 L HN 0.558 nan 8.230 nan 0.000 0.433 236 R N -2.035 118.499 120.500 0.058 0.000 4.044 236 R HA -0.215 4.124 4.340 -0.002 0.000 0.403 236 R C 0.038 176.341 176.300 0.005 0.000 1.092 236 R CA 1.594 57.721 56.100 0.045 0.000 1.605 236 R CB -2.195 28.145 30.300 0.067 0.000 2.208 236 R HN 0.339 nan 8.270 nan 0.000 0.553 237 T N 0.039 114.579 114.554 -0.024 0.000 2.937 237 T HA 0.366 4.715 4.350 -0.002 0.000 0.297 237 T C 0.902 175.533 174.700 -0.116 0.000 0.991 237 T CA -0.086 61.977 62.100 -0.060 0.000 0.990 237 T CB 2.418 71.270 68.868 -0.028 0.000 0.991 237 T HN 0.136 nan 8.240 nan 0.000 0.440 238 V N 0.844 120.641 119.914 -0.194 0.000 3.506 238 V HA 0.371 4.489 4.120 -0.002 0.000 0.263 238 V C 0.323 176.312 176.094 -0.175 0.000 1.203 238 V CA 0.634 62.778 62.300 -0.261 0.000 1.133 238 V CB -0.129 31.400 31.823 -0.490 0.000 0.802 238 V HN 0.665 nan 8.190 nan 0.000 0.459 239 Q N 1.626 121.351 119.800 -0.126 0.000 2.444 239 Q HA 0.502 4.841 4.340 -0.002 0.000 0.239 239 Q C -3.191 172.773 176.000 -0.059 0.000 0.853 239 Q CA -1.459 54.292 55.803 -0.087 0.000 0.856 239 Q CB 2.644 31.331 28.738 -0.085 0.000 1.413 239 Q HN 0.338 nan 8.270 nan 0.000 0.437 240 P HA 0.256 nan 4.420 nan 0.000 0.282 240 P C -0.754 176.519 177.300 -0.045 0.000 1.259 240 P CA -0.646 62.429 63.100 -0.042 0.000 0.826 240 P CB 1.092 32.776 31.700 -0.026 0.000 1.064 241 L N 1.891 123.087 121.223 -0.045 0.000 2.417 241 L HA 0.168 4.507 4.340 -0.002 0.000 0.268 241 L C 0.983 177.840 176.870 -0.022 0.000 1.158 241 L CA 0.556 55.372 54.840 -0.040 0.000 0.819 241 L CB -0.681 41.355 42.059 -0.039 0.000 1.112 241 L HN 0.373 nan 8.230 nan 0.000 0.458 242 D N 2.898 123.290 120.400 -0.014 0.000 2.517 242 D HA 0.056 4.695 4.640 -0.002 0.000 0.220 242 D C 1.273 177.572 176.300 -0.002 0.000 1.158 242 D CA -0.198 53.800 54.000 -0.003 0.000 0.992 242 D CB 0.303 41.106 40.800 0.005 0.000 1.058 242 D HN 0.247 nan 8.370 nan 0.000 0.516 243 I N 2.064 122.632 120.570 -0.004 0.000 2.127 243 I HA -0.246 3.923 4.170 -0.002 0.000 0.241 243 I C 2.164 178.281 176.117 0.000 0.000 1.075 243 I CA 1.021 62.319 61.300 -0.004 0.000 1.334 243 I CB -1.021 36.976 38.000 -0.005 0.000 1.040 243 I HN 0.411 nan 8.210 nan 0.000 0.405 244 E N 1.271 121.472 120.200 0.002 0.000 2.086 244 E HA -0.241 4.108 4.350 -0.002 0.000 0.205 244 E C 2.113 178.717 176.600 0.005 0.000 1.027 244 E CA 2.858 59.260 56.400 0.004 0.000 0.830 244 E CB -0.356 29.347 29.700 0.005 0.000 0.751 244 E HN 0.413 nan 8.360 nan 0.000 0.456 245 T N 0.442 115.001 114.554 0.007 0.000 2.777 245 T HA -0.039 4.309 4.350 -0.002 0.000 0.266 245 T C 1.960 176.665 174.700 0.008 0.000 1.040 245 T CA 1.412 63.518 62.100 0.010 0.000 1.141 245 T CB -0.280 68.597 68.868 0.015 0.000 0.868 245 T HN 0.167 nan 8.240 nan 0.000 0.444 246 I N 0.943 121.517 120.570 0.007 0.000 2.179 246 I HA -0.149 4.019 4.170 -0.002 0.000 0.242 246 I C 2.170 178.289 176.117 0.003 0.000 1.088 246 I CA 1.054 62.357 61.300 0.006 0.000 1.357 246 I CB -0.376 37.626 38.000 0.003 0.000 1.051 246 I HN 0.187 nan 8.210 nan 0.000 0.409 247 I N 0.949 121.519 120.570 0.001 0.000 2.353 247 I HA -0.124 4.045 4.170 -0.002 0.000 0.248 247 I C 2.725 178.842 176.117 0.001 0.000 1.119 247 I CA 1.514 62.814 61.300 -0.000 0.000 1.417 247 I CB -2.030 35.969 38.000 -0.001 0.000 1.078 247 I HN 0.226 nan 8.210 nan 0.000 0.421 248 G N 0.027 108.828 108.800 0.002 0.000 2.440 248 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.218 248 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.218 248 G C 1.880 176.781 174.900 0.003 0.000 1.154 248 G CA 1.196 46.298 45.100 0.003 0.000 0.767 248 G HN 0.419 nan 8.290 nan 0.000 0.552 249 S N -0.497 115.205 115.700 0.003 0.000 2.368 249 S HA -0.068 4.401 4.470 -0.002 0.000 0.224 249 S C 2.472 177.073 174.600 0.001 0.000 1.029 249 S CA 1.382 59.584 58.200 0.003 0.000 0.988 249 S CB -0.216 62.987 63.200 0.004 0.000 0.838 249 S HN 0.112 nan 8.310 nan 0.000 0.462 250 V N 1.744 121.657 119.914 -0.000 0.000 2.515 250 V HA -0.063 4.056 4.120 -0.002 0.000 0.250 250 V C 2.296 178.389 176.094 -0.002 0.000 1.058 250 V CA 1.725 64.023 62.300 -0.003 0.000 1.064 250 V CB -0.694 31.126 31.823 -0.006 0.000 0.675 250 V HN 0.522 nan 8.190 nan 0.000 0.461 251 E N -0.106 120.093 120.200 -0.001 0.000 2.268 251 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 251 E C 2.197 178.798 176.600 0.002 0.000 0.995 251 E CA 0.915 57.316 56.400 0.001 0.000 0.836 251 E CB 0.002 29.703 29.700 0.001 0.000 0.763 251 E HN 0.542 nan 8.360 nan 0.000 0.491 252 K N 0.439 120.839 120.400 0.001 0.000 2.128 252 K HA -0.070 4.249 4.320 -0.002 0.000 0.202 252 K C 2.262 178.863 176.600 0.002 0.000 1.050 252 K CA 1.547 57.835 56.287 0.002 0.000 0.966 252 K CB 0.157 32.657 32.500 0.001 0.000 0.759 252 K HN 0.118 nan 8.250 nan 0.000 0.454 253 T N -3.255 111.300 114.554 0.001 0.000 2.852 253 T HA 0.141 4.490 4.350 -0.002 0.000 0.256 253 T C 1.580 176.282 174.700 0.003 0.000 1.038 253 T CA 0.977 63.078 62.100 0.002 0.000 1.141 253 T CB -0.183 68.685 68.868 -0.000 0.000 0.869 253 T HN 0.385 nan 8.240 nan 0.000 0.439 254 G N 1.605 110.406 108.800 0.001 0.000 2.176 254 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.253 254 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.253 254 G C 0.139 175.037 174.900 -0.003 0.000 0.979 254 G CA 0.099 45.200 45.100 0.002 0.000 0.641 254 G HN 0.803 nan 8.290 nan 0.000 0.530 255 R N -0.425 120.071 120.500 -0.007 0.000 2.604 255 R HA 0.757 5.096 4.340 -0.002 0.000 0.281 255 R C -0.438 175.850 176.300 -0.020 0.000 1.020 255 R CA 0.013 56.103 56.100 -0.017 0.000 0.899 255 R CB 2.170 32.467 30.300 -0.005 0.000 1.205 255 R HN 0.945 nan 8.270 nan 0.000 0.450 256 A N 2.847 125.647 122.820 -0.032 0.000 2.606 256 A HA 0.823 5.142 4.320 -0.002 0.000 0.293 256 A C -1.206 176.358 177.584 -0.033 0.000 1.082 256 A CA -0.819 51.202 52.037 -0.026 0.000 0.685 256 A CB 1.434 20.422 19.000 -0.020 0.000 1.284 256 A HN 0.759 nan 8.150 nan 0.000 0.408 257 I N -1.636 118.920 120.570 -0.022 0.000 2.894 257 I HA 0.857 5.025 4.170 -0.002 0.000 0.302 257 I C -1.436 174.676 176.117 -0.008 0.000 1.188 257 I CA -1.218 60.068 61.300 -0.023 0.000 1.014 257 I CB 2.256 40.240 38.000 -0.026 0.000 1.242 257 I HN 0.295 nan 8.210 nan 0.000 0.430 258 V N 4.850 124.762 119.914 -0.004 0.000 2.448 258 V HA 0.503 4.622 4.120 -0.002 0.000 0.295 258 V C -0.112 175.989 176.094 0.011 0.000 1.025 258 V CA -0.644 61.668 62.300 0.019 0.000 0.859 258 V CB 1.649 33.493 31.823 0.035 0.000 0.988 258 V HN 0.568 nan 8.190 nan 0.000 0.431 259 V N 5.886 125.805 119.914 0.008 0.000 2.417 259 V HA 0.639 4.757 4.120 -0.002 0.000 0.291 259 V C -0.177 175.865 176.094 -0.087 0.000 1.024 259 V CA -0.431 61.849 62.300 -0.035 0.000 0.861 259 V CB 1.440 33.236 31.823 -0.046 0.000 0.985 259 V HN 1.062 nan 8.190 nan 0.000 0.436 260 Q N 2.257 121.994 119.800 -0.105 0.000 2.456 260 Q HA 0.535 4.874 4.340 -0.002 0.000 0.284 260 Q C 0.186 176.110 176.000 -0.126 0.000 1.061 260 Q CA -0.774 54.906 55.803 -0.206 0.000 0.799 260 Q CB 2.440 31.169 28.738 -0.015 0.000 1.445 260 Q HN 0.604 nan 8.270 nan 0.000 0.411 261 E N 0.831 120.969 120.200 -0.102 0.000 2.385 261 E HA 0.159 4.507 4.350 -0.002 0.000 0.194 261 E C 0.036 176.711 176.600 0.126 0.000 1.013 261 E CA 0.506 56.933 56.400 0.046 0.000 0.866 261 E CB 0.281 30.081 29.700 0.166 0.000 0.832 261 E HN 0.647 nan 8.360 nan 0.000 0.500 262 A N 1.003 123.904 122.820 0.136 0.000 2.346 262 A HA 0.179 4.497 4.320 -0.002 0.000 0.252 262 A C -0.161 177.486 177.584 0.105 0.000 1.089 262 A CA -0.460 51.693 52.037 0.193 0.000 0.797 262 A CB 0.361 19.478 19.000 0.195 0.000 1.047 262 A HN 0.207 nan 8.150 nan 0.000 0.494 263 Q N -0.337 119.560 119.800 0.162 0.000 2.479 263 Q HA 0.127 4.466 4.340 -0.002 0.000 0.267 263 Q C 1.413 177.437 176.000 0.041 0.000 1.071 263 Q CA 0.651 56.507 55.803 0.088 0.000 0.935 263 Q CB 0.276 29.124 28.738 0.183 0.000 1.295 263 Q HN 0.744 nan 8.270 nan 0.000 0.476 264 R N 1.241 121.739 120.500 -0.003 0.000 2.105 264 R HA -0.244 4.094 4.340 -0.002 0.000 0.239 264 R C 1.563 177.878 176.300 0.025 0.000 1.135 264 R CA 2.075 58.174 56.100 -0.002 0.000 0.967 264 R CB 0.079 30.364 30.300 -0.024 0.000 0.861 264 R HN 0.826 nan 8.270 nan 0.000 0.442 265 Q N -0.983 118.841 119.800 0.041 0.000 2.451 265 Q HA 0.193 4.532 4.340 -0.002 0.000 0.206 265 Q C 0.360 176.395 176.000 0.058 0.000 0.947 265 Q CA 0.463 56.293 55.803 0.045 0.000 0.937 265 Q CB 0.450 29.217 28.738 0.048 0.000 1.025 265 Q HN 0.285 nan 8.270 nan 0.000 0.511 266 A N 0.544 123.409 122.820 0.075 0.000 3.200 266 A HA 0.797 5.116 4.320 -0.002 0.000 0.208 266 A C 0.679 178.316 177.584 0.089 0.000 1.360 266 A CA 0.010 52.100 52.037 0.087 0.000 0.892 266 A CB -0.046 19.026 19.000 0.119 0.000 1.600 266 A HN 0.516 nan 8.150 nan 0.000 0.501 267 G N -1.548 107.315 108.800 0.105 0.000 2.645 267 G HA2 0.036 3.995 3.960 -0.002 0.000 0.246 267 G HA3 0.036 3.995 3.960 -0.002 0.000 0.246 267 G C 0.129 175.071 174.900 0.070 0.000 1.322 267 G CA 1.088 46.267 45.100 0.132 0.000 0.898 267 G HN 2.131 nan 8.290 nan 0.000 0.573 268 I N -3.384 117.227 120.570 0.069 0.000 4.225 268 I HA 0.727 4.896 4.170 -0.002 0.000 0.327 268 I C 2.123 178.253 176.117 0.022 0.000 1.422 268 I CA 1.089 62.382 61.300 -0.011 0.000 1.150 268 I CB 0.023 37.941 38.000 -0.138 0.000 1.192 268 I HN 1.130 nan 8.210 nan 0.000 0.440 269 A N 1.620 124.491 122.820 0.084 0.000 1.933 269 A HA 0.075 4.394 4.320 -0.002 0.000 0.218 269 A C 2.529 180.131 177.584 0.031 0.000 1.175 269 A CA 1.980 54.062 52.037 0.074 0.000 0.628 269 A CB -0.887 18.163 19.000 0.083 0.000 0.814 269 A HN 0.580 nan 8.150 nan 0.000 0.444 270 A N 0.249 123.083 122.820 0.022 0.000 1.902 270 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 270 A C 1.974 179.558 177.584 0.001 0.000 1.181 270 A CA 2.145 54.187 52.037 0.008 0.000 0.623 270 A CB -0.733 18.273 19.000 0.009 0.000 0.818 270 A HN 0.613 nan 8.150 nan 0.000 0.443 271 N N -0.111 118.588 118.700 -0.003 0.000 2.188 271 N HA -0.121 4.618 4.740 -0.002 0.000 0.184 271 N C 1.438 176.940 175.510 -0.012 0.000 1.018 271 N CA 1.700 54.743 53.050 -0.012 0.000 0.858 271 N CB -0.285 38.188 38.487 -0.022 0.000 0.989 271 N HN 0.170 nan 8.380 nan 0.000 0.426 272 V N -0.304 119.605 119.914 -0.008 0.000 2.343 272 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 272 V C 2.276 178.367 176.094 -0.005 0.000 1.051 272 V CA 1.342 63.639 62.300 -0.005 0.000 1.036 272 V CB -0.550 31.279 31.823 0.009 0.000 0.654 272 V HN 0.170 nan 8.190 nan 0.000 0.451 273 V N 0.383 120.294 119.914 -0.004 0.000 2.407 273 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 273 V C 2.696 178.781 176.094 -0.014 0.000 1.055 273 V CA 1.956 64.249 62.300 -0.012 0.000 1.049 273 V CB -1.079 30.736 31.823 -0.014 0.000 0.662 273 V HN 0.557 nan 8.190 nan 0.000 0.455 274 A N -0.632 122.181 122.820 -0.012 0.000 1.969 274 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 274 A C 2.206 179.783 177.584 -0.011 0.000 1.169 274 A CA 1.413 53.443 52.037 -0.012 0.000 0.635 274 A CB -0.316 18.678 19.000 -0.010 0.000 0.810 274 A HN 0.515 nan 8.150 nan 0.000 0.445 275 E N -0.001 120.192 120.200 -0.011 0.000 2.107 275 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 275 E C 1.991 178.584 176.600 -0.010 0.000 0.982 275 E CA 0.916 57.310 56.400 -0.011 0.000 0.809 275 E CB -0.327 29.366 29.700 -0.011 0.000 0.756 275 E HN 0.734 nan 8.360 nan 0.000 0.459 276 I N 1.258 121.822 120.570 -0.011 0.000 2.202 276 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 276 I C 1.720 177.828 176.117 -0.015 0.000 1.091 276 I CA 1.050 62.342 61.300 -0.012 0.000 1.368 276 I CB -0.411 37.580 38.000 -0.015 0.000 1.058 276 I HN 0.058 nan 8.210 nan 0.000 0.410 277 N N 0.159 118.849 118.700 -0.018 0.000 2.443 277 N HA -0.225 4.514 4.740 -0.002 0.000 0.184 277 N C 1.759 177.261 175.510 -0.013 0.000 1.037 277 N CA 0.820 53.859 53.050 -0.019 0.000 0.896 277 N CB 0.040 38.514 38.487 -0.022 0.000 0.959 277 N HN 0.466 nan 8.380 nan 0.000 0.442 278 E N 0.791 120.985 120.200 -0.010 0.000 2.244 278 E HA 0.048 4.397 4.350 -0.002 0.000 0.196 278 E C 1.616 178.212 176.600 -0.006 0.000 0.939 278 E CA 0.142 56.537 56.400 -0.007 0.000 0.884 278 E CB 0.329 30.025 29.700 -0.007 0.000 0.850 278 E HN 0.246 nan 8.360 nan 0.000 0.481 279 R N -0.200 120.296 120.500 -0.006 0.000 2.223 279 R HA 0.238 4.577 4.340 -0.002 0.000 0.198 279 R C 0.850 177.147 176.300 -0.004 0.000 0.984 279 R CA 0.782 56.879 56.100 -0.005 0.000 1.018 279 R CB 0.658 30.955 30.300 -0.005 0.000 0.945 279 R HN -0.002 nan 8.270 nan 0.000 0.479 280 A N 0.468 123.284 122.820 -0.006 0.000 2.663 280 A HA 0.180 4.499 4.320 -0.002 0.000 0.273 280 A C 0.689 178.269 177.584 -0.007 0.000 0.932 280 A CA -0.403 51.631 52.037 -0.005 0.000 1.055 280 A CB 0.058 19.055 19.000 -0.005 0.000 1.206 280 A HN 0.172 nan 8.150 nan 0.000 0.485 281 I N -0.673 119.893 120.570 -0.006 0.000 3.176 281 I HA -0.001 4.168 4.170 -0.002 0.000 0.275 281 I C 1.302 177.417 176.117 -0.002 0.000 1.298 281 I CA 1.236 62.532 61.300 -0.007 0.000 1.445 281 I CB -0.025 37.971 38.000 -0.006 0.000 1.075 281 I HN 0.472 nan 8.210 nan 0.000 0.482 282 L N -0.864 120.359 121.223 -0.000 0.000 2.585 282 L HA 0.152 4.491 4.340 -0.002 0.000 0.226 282 L C 1.397 178.269 176.870 0.004 0.000 1.113 282 L CA 0.286 55.127 54.840 0.003 0.000 0.876 282 L CB -0.172 41.889 42.059 0.003 0.000 1.072 282 L HN 0.116 nan 8.230 nan 0.000 0.468 283 S N -0.325 115.376 115.700 0.002 0.000 2.578 283 S HA 0.310 4.779 4.470 -0.002 0.000 0.231 283 S C 0.454 175.055 174.600 0.001 0.000 0.994 283 S CA -0.307 57.895 58.200 0.003 0.000 0.956 283 S CB 0.422 63.623 63.200 0.001 0.000 0.870 283 S HN 0.120 nan 8.310 nan 0.000 0.494 284 L N 2.166 123.388 121.223 -0.002 0.000 2.292 284 L HA 0.358 4.697 4.340 -0.002 0.000 0.284 284 L C 0.856 177.730 176.870 0.007 0.000 1.065 284 L CA -0.003 54.831 54.840 -0.009 0.000 0.806 284 L CB 1.053 43.096 42.059 -0.026 0.000 1.175 284 L HN 0.211 nan 8.230 nan 0.000 0.431 285 E N 2.358 122.566 120.200 0.014 0.000 2.562 285 E HA 0.339 4.688 4.350 -0.002 0.000 0.214 285 E C -0.237 176.419 176.600 0.094 0.000 0.979 285 E CA -0.161 56.275 56.400 0.059 0.000 1.002 285 E CB 1.368 31.104 29.700 0.061 0.000 1.048 285 E HN 0.647 nan 8.360 nan 0.000 0.488 286 A N 2.124 124.922 122.820 -0.036 0.000 2.594 286 A HA 0.515 4.834 4.320 -0.002 0.000 0.295 286 A C -2.811 174.559 177.584 -0.357 0.000 1.071 286 A CA -1.395 50.478 52.037 -0.272 0.000 0.685 286 A CB 1.037 19.941 19.000 -0.160 0.000 1.285 286 A HN -0.165 nan 8.150 nan 0.000 0.405 287 P HA 0.296 nan 4.420 nan 0.000 0.271 287 P C -0.346 176.816 177.300 -0.231 0.000 1.216 287 P CA 0.034 62.922 63.100 -0.354 0.000 0.776 287 P CB 0.752 32.210 31.700 -0.403 0.000 0.881 288 V N 4.568 124.398 119.914 -0.141 0.000 2.415 288 V HA 0.072 4.191 4.120 -0.002 0.000 0.267 288 V C 0.912 176.955 176.094 -0.085 0.000 1.042 288 V CA 0.108 62.351 62.300 -0.094 0.000 1.000 288 V CB -0.433 31.354 31.823 -0.061 0.000 1.015 288 V HN 0.367 nan 8.190 nan 0.000 0.478 289 L N 5.700 126.876 121.223 -0.079 0.000 2.387 289 L HA 0.669 5.008 4.340 -0.002 0.000 0.266 289 L C 0.302 177.146 176.870 -0.043 0.000 1.059 289 L CA -0.854 53.947 54.840 -0.064 0.000 0.801 289 L CB 1.406 43.425 42.059 -0.066 0.000 1.223 289 L HN 0.512 nan 8.230 nan 0.000 0.456 290 R N 0.165 120.642 120.500 -0.039 0.000 2.637 290 R HA 0.596 4.935 4.340 -0.002 0.000 0.291 290 R C -1.378 174.896 176.300 -0.043 0.000 0.963 290 R CA -0.753 55.329 56.100 -0.031 0.000 0.901 290 R CB 2.402 32.689 30.300 -0.021 0.000 1.160 290 R HN 0.261 nan 8.270 nan 0.000 0.457 291 V N 2.491 122.378 119.914 -0.045 0.000 2.347 291 V HA 0.726 4.844 4.120 -0.002 0.000 0.280 291 V C -0.220 175.829 176.094 -0.075 0.000 1.021 291 V CA -0.323 61.938 62.300 -0.065 0.000 0.847 291 V CB 1.054 32.839 31.823 -0.063 0.000 0.990 291 V HN 0.974 nan 8.190 nan 0.000 0.444 292 A N 4.137 126.895 122.820 -0.104 0.000 2.583 292 A HA 0.990 5.309 4.320 -0.002 0.000 0.289 292 A C -0.317 177.127 177.584 -0.232 0.000 1.151 292 A CA -0.243 51.719 52.037 -0.125 0.000 0.695 292 A CB 1.400 20.355 19.000 -0.075 0.000 1.290 292 A HN 1.208 nan 8.150 nan 0.000 0.419 293 A N 0.486 123.111 122.820 -0.325 0.000 2.304 293 A HA 0.732 5.050 4.320 -0.002 0.000 0.271 293 A C -2.526 174.733 177.584 -0.541 0.000 1.091 293 A CA -1.405 50.210 52.037 -0.703 0.000 0.812 293 A CB -0.577 17.726 19.000 -1.162 0.000 1.056 293 A HN 0.500 nan 8.150 nan 0.000 0.489 294 P HA 0.062 nan 4.420 nan 0.000 0.269 294 P C -0.666 176.633 177.300 -0.001 0.000 1.217 294 P CA 0.012 62.958 63.100 -0.256 0.000 0.783 294 P CB 0.354 31.939 31.700 -0.191 0.000 0.898 295 D N 0.608 121.046 120.400 0.064 0.000 2.934 295 D HA 0.073 4.711 4.640 -0.002 0.000 0.237 295 D C 0.518 176.922 176.300 0.174 0.000 1.158 295 D CA 0.465 54.536 54.000 0.118 0.000 0.971 295 D CB -0.612 40.229 40.800 0.068 0.000 1.123 295 D HN 0.359 nan 8.370 nan 0.000 0.467 296 T N -3.934 110.799 114.554 0.298 0.000 2.910 296 T HA 0.507 4.856 4.350 -0.002 0.000 0.287 296 T C 0.386 175.205 174.700 0.199 0.000 1.050 296 T CA -0.819 61.423 62.100 0.237 0.000 1.011 296 T CB 1.409 70.434 68.868 0.262 0.000 1.195 296 T HN -0.181 nan 8.240 nan 0.000 0.540 297 V N 1.410 121.358 119.914 0.057 0.000 2.999 297 V HA 0.111 4.230 4.120 -0.002 0.000 0.307 297 V C 0.333 176.309 176.094 -0.197 0.000 1.084 297 V CA -0.552 61.739 62.300 -0.015 0.000 1.155 297 V CB -0.363 31.421 31.823 -0.065 0.000 0.975 297 V HN 0.840 nan 8.190 nan 0.000 0.490 298 Y N 6.417 126.532 120.300 -0.308 0.000 2.895 298 Y HA 0.050 4.599 4.550 -0.002 0.000 0.334 298 Y C -1.520 173.925 175.900 -0.759 0.000 1.261 298 Y CA -1.187 56.544 58.100 -0.615 0.000 1.560 298 Y CB 0.254 38.512 38.460 -0.336 0.000 1.253 298 Y HN 0.483 nan 8.280 nan 0.000 0.582 299 P HA -0.018 nan 4.420 nan 0.000 0.269 299 P C -0.733 176.280 177.300 -0.478 0.000 1.209 299 P CA 0.185 62.710 63.100 -0.959 0.000 0.776 299 P CB 0.398 31.421 31.700 -1.128 0.000 0.876 300 F N 0.815 120.599 119.950 -0.277 0.000 2.589 300 F HA 0.050 4.576 4.527 -0.002 0.000 0.352 300 F C 2.185 177.865 175.800 -0.201 0.000 1.168 300 F CA 0.365 58.266 58.000 -0.165 0.000 1.353 300 F CB -0.223 38.703 39.000 -0.123 0.000 1.116 300 F HN 0.422 nan 8.300 nan 0.000 0.608 301 A N 1.706 124.515 122.820 -0.019 0.000 1.896 301 A HA -0.286 4.033 4.320 -0.002 0.000 0.220 301 A C 2.073 179.389 177.584 -0.447 0.000 1.206 301 A CA 1.823 53.707 52.037 -0.255 0.000 0.647 301 A CB -0.664 18.221 19.000 -0.192 0.000 0.828 301 A HN 0.769 nan 8.150 nan 0.000 0.455 302 Q N -0.966 118.729 119.800 -0.176 0.000 2.439 302 Q HA -0.010 4.329 4.340 -0.002 0.000 0.211 302 Q C 1.773 177.757 176.000 -0.026 0.000 0.978 302 Q CA 1.189 56.957 55.803 -0.059 0.000 0.897 302 Q CB -0.550 28.204 28.738 0.027 0.000 0.956 302 Q HN 0.722 nan 8.270 nan 0.000 0.483 303 A N -0.138 122.650 122.820 -0.054 0.000 2.387 303 A HA 0.065 4.384 4.320 -0.002 0.000 0.234 303 A C 1.635 179.215 177.584 -0.006 0.000 1.253 303 A CA -0.163 51.867 52.037 -0.012 0.000 0.894 303 A CB 0.119 19.113 19.000 -0.010 0.000 0.963 303 A HN 0.213 nan 8.150 nan 0.000 0.508 304 E N 0.609 120.775 120.200 -0.057 0.000 2.051 304 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 304 E C 2.274 178.961 176.600 0.145 0.000 0.991 304 E CA 1.695 58.106 56.400 0.017 0.000 0.799 304 E CB -0.109 29.601 29.700 0.016 0.000 0.748 304 E HN 0.771 nan 8.360 nan 0.000 0.449 305 S N 0.627 116.415 115.700 0.146 0.000 2.419 305 S HA -0.120 4.349 4.470 -0.002 0.000 0.233 305 S C 2.183 176.853 174.600 0.116 0.000 1.016 305 S CA 1.232 59.519 58.200 0.144 0.000 0.974 305 S CB -0.426 62.859 63.200 0.142 0.000 0.786 305 S HN 0.234 nan 8.310 nan 0.000 0.492 306 V N -3.946 116.040 119.914 0.119 0.000 3.506 306 V HA 0.355 4.474 4.120 -0.002 0.000 0.263 306 V C 1.702 177.874 176.094 0.130 0.000 1.203 306 V CA 0.175 62.534 62.300 0.097 0.000 1.133 306 V CB -0.961 30.913 31.823 0.085 0.000 0.802 306 V HN 0.619 nan 8.190 nan 0.000 0.459 307 W N 0.733 122.006 121.300 -0.046 0.000 2.699 307 W HA 0.456 5.115 4.660 -0.002 0.000 0.267 307 W C 0.728 177.208 176.519 -0.065 0.000 1.182 307 W CA -0.187 57.114 57.345 -0.073 0.000 1.453 307 W CB 0.365 29.745 29.460 -0.133 0.000 1.054 307 W HN 0.071 nan 8.180 nan 0.000 0.595 308 L N 3.588 124.954 121.223 0.238 0.000 2.462 308 L HA 0.148 4.487 4.340 -0.002 0.000 0.272 308 L C -1.822 175.036 176.870 -0.020 0.000 1.166 308 L CA -1.689 53.225 54.840 0.124 0.000 0.880 308 L CB -0.027 42.172 42.059 0.235 0.000 1.142 308 L HN -0.241 nan 8.230 nan 0.000 0.473 309 P HA 0.078 nan 4.420 nan 0.000 0.268 309 P C -1.257 176.031 177.300 -0.019 0.000 1.205 309 P CA -0.171 62.873 63.100 -0.094 0.000 0.771 309 P CB 0.613 32.242 31.700 -0.118 0.000 0.858 310 N N 0.963 119.646 118.700 -0.028 0.000 3.229 310 N HA 0.279 5.018 4.740 -0.002 0.000 0.315 310 N C 0.556 176.075 175.510 0.015 0.000 1.520 310 N CA -0.903 52.174 53.050 0.044 0.000 0.769 310 N CB -0.198 38.346 38.487 0.095 0.000 1.766 310 N HN 0.235 nan 8.380 nan 0.000 0.618 311 F N -0.500 119.428 119.950 -0.036 0.000 2.202 311 F HA 0.182 4.707 4.527 -0.002 0.000 0.301 311 F C 1.326 177.098 175.800 -0.047 0.000 1.082 311 F CA 0.977 58.943 58.000 -0.058 0.000 1.313 311 F CB -0.512 38.439 39.000 -0.082 0.000 1.024 311 F HN 0.351 nan 8.300 nan 0.000 0.495 312 K N 0.333 120.170 120.400 -0.938 0.000 2.155 312 K HA -0.106 4.213 4.320 -0.002 0.000 0.203 312 K C 1.478 177.895 176.600 -0.305 0.000 1.052 312 K CA 1.323 57.199 56.287 -0.685 0.000 0.948 312 K CB -0.354 31.714 32.500 -0.721 0.000 0.728 312 K HN 0.284 nan 8.250 nan 0.000 0.448 313 D N 0.680 120.940 120.400 -0.233 0.000 2.183 313 D HA -0.091 4.547 4.640 -0.002 0.000 0.203 313 D C 1.945 178.183 176.300 -0.103 0.000 0.969 313 D CA 0.852 54.765 54.000 -0.145 0.000 0.842 313 D CB -0.007 40.716 40.800 -0.127 0.000 0.957 313 D HN -0.054 nan 8.370 nan 0.000 0.484 314 V N 1.571 121.433 119.914 -0.086 0.000 2.453 314 V HA -0.162 3.957 4.120 -0.002 0.000 0.247 314 V C 2.464 178.533 176.094 -0.042 0.000 1.048 314 V CA 0.722 62.993 62.300 -0.048 0.000 1.049 314 V CB -0.110 31.702 31.823 -0.018 0.000 0.672 314 V HN 0.151 nan 8.190 nan 0.000 0.457 315 I N 0.382 120.919 120.570 -0.055 0.000 2.142 315 I HA -0.249 3.920 4.170 -0.002 0.000 0.240 315 I C 2.581 178.671 176.117 -0.045 0.000 1.078 315 I CA 1.955 63.231 61.300 -0.041 0.000 1.343 315 I CB -1.070 36.896 38.000 -0.056 0.000 1.046 315 I HN 0.483 nan 8.210 nan 0.000 0.405 316 E N 0.495 120.655 120.200 -0.067 0.000 2.085 316 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 316 E C 2.029 178.607 176.600 -0.038 0.000 0.994 316 E CA 2.069 58.437 56.400 -0.054 0.000 0.801 316 E CB 0.142 29.800 29.700 -0.070 0.000 0.743 316 E HN 0.418 nan 8.360 nan 0.000 0.453 317 T N 0.294 114.822 114.554 -0.043 0.000 2.896 317 T HA 0.011 4.359 4.350 -0.002 0.000 0.263 317 T C 1.795 176.481 174.700 -0.023 0.000 1.050 317 T CA 0.899 62.979 62.100 -0.034 0.000 1.140 317 T CB -0.126 68.716 68.868 -0.043 0.000 0.877 317 T HN 0.304 nan 8.240 nan 0.000 0.457 318 A N 2.153 124.960 122.820 -0.022 0.000 1.877 318 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 318 A C 2.225 179.808 177.584 -0.002 0.000 1.186 318 A CA 1.486 53.515 52.037 -0.013 0.000 0.620 318 A CB -0.418 18.575 19.000 -0.011 0.000 0.822 318 A HN 0.442 nan 8.150 nan 0.000 0.443 319 K N -0.365 120.034 120.400 -0.003 0.000 2.147 319 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 319 K C 2.110 178.722 176.600 0.020 0.000 1.049 319 K CA 1.431 57.722 56.287 0.007 0.000 0.936 319 K CB -0.106 32.394 32.500 -0.001 0.000 0.722 319 K HN 0.500 nan 8.250 nan 0.000 0.446 320 K N 0.995 121.405 120.400 0.017 0.000 2.148 320 K HA -0.100 4.219 4.320 -0.002 0.000 0.204 320 K C 1.822 178.464 176.600 0.070 0.000 1.050 320 K CA 0.902 57.212 56.287 0.038 0.000 0.942 320 K CB 0.204 32.715 32.500 0.019 0.000 0.724 320 K HN -0.068 nan 8.250 nan 0.000 0.446 321 V N 1.102 121.037 119.914 0.036 0.000 2.488 321 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 321 V C 2.346 178.487 176.094 0.079 0.000 1.046 321 V CA 1.135 63.453 62.300 0.029 0.000 1.053 321 V CB -0.222 31.587 31.823 -0.023 0.000 0.679 321 V HN 0.362 nan 8.190 nan 0.000 0.458 322 M N 0.419 120.053 119.600 0.057 0.000 2.175 322 M HA -0.068 4.411 4.480 -0.002 0.000 0.264 322 M C 1.504 177.850 176.300 0.076 0.000 1.063 322 M CA 1.435 56.769 55.300 0.057 0.000 1.119 322 M CB -1.217 31.402 32.600 0.031 0.000 1.377 322 M HN 0.370 nan 8.290 nan 0.000 0.415 323 N N -0.249 118.498 118.700 0.079 0.000 2.322 323 N HA 0.058 4.797 4.740 -0.002 0.000 0.194 323 N C 0.266 175.827 175.510 0.086 0.000 1.126 323 N CA -0.059 53.028 53.050 0.061 0.000 0.845 323 N CB -0.140 38.368 38.487 0.035 0.000 0.976 323 N HN 0.195 nan 8.380 nan 0.000 0.475 324 F N 0.000 119.945 119.950 -0.009 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 -0.008 0.000 1.383 324 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574