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 1gt7_1_L DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DEIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 Q N 2.951 122.758 119.800 0.013 0.000 2.349 2 Q HA 0.102 4.442 4.340 -0.001 0.000 0.287 2 Q C -0.619 175.448 176.000 0.111 0.000 1.044 2 Q CA 0.164 55.999 55.803 0.054 0.000 0.918 2 Q CB 0.558 29.340 28.738 0.074 0.000 1.242 2 Q HN 0.757 nan 8.270 nan 0.000 0.405 3 N N 3.756 122.487 118.700 0.052 0.000 2.518 3 N HA -0.061 4.678 4.740 -0.001 0.000 0.266 3 N C 0.964 176.406 175.510 -0.113 0.000 1.196 3 N CA 0.161 53.218 53.050 0.012 0.000 0.947 3 N CB 0.595 39.077 38.487 -0.008 0.000 1.098 3 N HN 0.835 nan 8.380 nan 0.000 0.450 4 I N 2.511 122.912 120.570 -0.282 0.000 2.530 4 I HA -0.301 3.868 4.170 -0.001 0.000 0.257 4 I C 1.963 177.563 176.117 -0.863 0.000 1.179 4 I CA 1.407 62.167 61.300 -0.900 0.000 1.440 4 I CB -0.091 37.320 38.000 -0.982 0.000 1.087 4 I HN 0.725 nan 8.210 nan 0.000 0.440 5 T N -2.047 112.220 114.554 -0.479 0.000 2.977 5 T HA -0.147 4.202 4.350 -0.001 0.000 0.271 5 T C 1.556 176.055 174.700 -0.335 0.000 1.105 5 T CA 0.748 62.648 62.100 -0.333 0.000 1.116 5 T CB -0.170 68.648 68.868 -0.082 0.000 0.878 5 T HN 0.346 nan 8.240 nan 0.000 0.509 6 Q N 1.865 121.476 119.800 -0.315 0.000 2.360 6 Q HA 0.248 4.587 4.340 -0.001 0.000 0.202 6 Q C 1.157 176.983 176.000 -0.291 0.000 0.915 6 Q CA 0.091 55.760 55.803 -0.222 0.000 0.943 6 Q CB 0.246 28.923 28.738 -0.102 0.000 1.064 6 Q HN 0.811 nan 8.270 nan 0.000 0.511 7 S N 0.229 115.567 115.700 -0.604 0.000 2.589 7 S HA 0.036 4.505 4.470 -0.001 0.000 0.265 7 S C 1.198 175.432 174.600 -0.609 0.000 1.342 7 S CA -0.641 57.098 58.200 -0.769 0.000 1.005 7 S CB 0.387 62.510 63.200 -1.795 0.000 0.909 7 S HN 0.570 nan 8.310 nan 0.000 0.555 8 W N 1.887 122.950 121.300 -0.394 0.000 2.363 8 W HA -0.140 4.520 4.660 -0.001 0.000 0.296 8 W C 1.358 177.769 176.519 -0.181 0.000 1.212 8 W CA 0.973 58.210 57.345 -0.180 0.000 1.260 8 W CB -1.050 28.411 29.460 0.002 0.000 1.131 8 W HN 0.808 nan 8.180 nan 0.000 0.530 9 F N 0.624 119.906 119.950 -1.114 0.000 2.234 9 F HA 0.065 4.592 4.527 -0.001 0.000 0.296 9 F C 2.206 177.708 175.800 -0.498 0.000 1.089 9 F CA 0.831 58.163 58.000 -1.114 0.000 1.343 9 F CB -1.604 36.501 39.000 -1.493 0.000 1.040 9 F HN -0.255 nan 8.300 nan 0.000 0.498 10 V N 0.717 120.112 119.914 -0.863 0.000 2.358 10 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 10 V C 2.599 178.538 176.094 -0.258 0.000 1.047 10 V CA 1.704 63.749 62.300 -0.424 0.000 1.035 10 V CB -0.700 30.808 31.823 -0.527 0.000 0.658 10 V HN 0.343 nan 8.190 nan 0.000 0.452 11 Q N 0.293 119.929 119.800 -0.272 0.000 2.124 11 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 11 Q C 2.386 178.351 176.000 -0.059 0.000 0.977 11 Q CA 1.885 57.610 55.803 -0.130 0.000 0.850 11 Q CB -0.791 27.888 28.738 -0.097 0.000 0.901 11 Q HN 0.682 nan 8.270 nan 0.000 0.429 12 G N 0.357 109.148 108.800 -0.014 0.000 2.402 12 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 12 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 12 G C 1.457 176.365 174.900 0.014 0.000 1.162 12 G CA 0.476 45.615 45.100 0.064 0.000 0.777 12 G HN 0.163 nan 8.290 nan 0.000 0.539 13 M N 0.347 119.935 119.600 -0.019 0.000 2.159 13 M HA 0.073 4.553 4.480 -0.001 0.000 0.263 13 M C 2.617 178.867 176.300 -0.083 0.000 1.063 13 M CA 0.927 56.204 55.300 -0.038 0.000 1.110 13 M CB -0.869 31.715 32.600 -0.026 0.000 1.374 13 M HN 0.230 nan 8.290 nan 0.000 0.411 14 I N -0.076 120.449 120.570 -0.074 0.000 2.226 14 I HA -0.328 3.841 4.170 -0.001 0.000 0.245 14 I C 2.634 178.708 176.117 -0.073 0.000 1.100 14 I CA 1.277 62.532 61.300 -0.075 0.000 1.374 14 I CB -0.465 37.499 38.000 -0.061 0.000 1.057 14 I HN 0.334 nan 8.210 nan 0.000 0.413 15 K N 1.228 121.589 120.400 -0.066 0.000 2.026 15 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 15 K C 2.194 178.722 176.600 -0.119 0.000 1.048 15 K CA 1.683 57.920 56.287 -0.083 0.000 0.929 15 K CB -0.107 32.347 32.500 -0.076 0.000 0.713 15 K HN 0.304 nan 8.250 nan 0.000 0.439 16 A N 0.661 123.423 122.820 -0.097 0.000 1.897 16 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 16 A C 2.193 179.773 177.584 -0.007 0.000 1.181 16 A CA 2.163 54.163 52.037 -0.061 0.000 0.620 16 A CB -1.066 17.968 19.000 0.056 0.000 0.821 16 A HN 0.631 nan 8.150 nan 0.000 0.443 17 T N -2.914 111.527 114.554 -0.188 0.000 2.821 17 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 17 T C 1.801 176.512 174.700 0.019 0.000 1.046 17 T CA 2.002 63.861 62.100 -0.402 0.000 1.139 17 T CB -1.057 67.323 68.868 -0.814 0.000 0.871 17 T HN 0.319 nan 8.240 nan 0.000 0.454 18 T N 2.007 116.571 114.554 0.016 0.000 2.746 18 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 18 T C 1.668 176.462 174.700 0.156 0.000 1.039 18 T CA 1.479 63.658 62.100 0.132 0.000 1.142 18 T CB -0.556 68.347 68.868 0.058 0.000 0.866 18 T HN 0.393 nan 8.240 nan 0.000 0.444 19 D N 1.342 121.759 120.400 0.029 0.000 2.117 19 D HA 0.029 4.669 4.640 -0.001 0.000 0.198 19 D C 2.349 178.708 176.300 0.098 0.000 0.982 19 D CA 1.161 55.140 54.000 -0.036 0.000 0.828 19 D CB -0.463 40.117 40.800 -0.366 0.000 0.967 19 D HN 0.406 nan 8.370 nan 0.000 0.464 20 A N 0.882 123.905 122.820 0.338 0.000 1.969 20 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 20 A C 2.114 179.797 177.584 0.166 0.000 1.169 20 A CA 1.073 53.291 52.037 0.302 0.000 0.635 20 A CB -1.126 18.290 19.000 0.694 0.000 0.810 20 A HN 0.514 nan 8.150 nan 0.000 0.445 21 W N 0.821 122.212 121.300 0.150 0.000 2.355 21 W HA -0.175 4.484 4.660 -0.001 0.000 0.309 21 W C 1.422 177.919 176.519 -0.035 0.000 1.206 21 W CA 1.620 59.015 57.345 0.083 0.000 1.284 21 W CB -0.428 29.107 29.460 0.126 0.000 1.145 21 W HN 0.285 nan 8.180 nan 0.000 0.502 22 L N 1.244 122.289 121.223 -0.298 0.000 2.131 22 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 22 L C 2.602 179.182 176.870 -0.483 0.000 1.092 22 L CA 1.184 55.759 54.840 -0.442 0.000 0.759 22 L CB -0.808 41.146 42.059 -0.175 0.000 0.903 22 L HN -0.165 nan 8.230 nan 0.000 0.435 23 K N 0.266 120.333 120.400 -0.556 0.000 2.365 23 K HA 0.012 4.331 4.320 -0.001 0.000 0.199 23 K C 1.328 177.546 176.600 -0.637 0.000 1.045 23 K CA 0.931 56.739 56.287 -0.799 0.000 0.962 23 K CB -0.176 31.227 32.500 -1.829 0.000 0.759 23 K HN 0.425 nan 8.250 nan 0.000 0.469 24 G N 0.593 109.080 108.800 -0.521 0.000 2.149 24 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.235 24 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.235 24 G C 0.109 175.032 174.900 0.039 0.000 1.018 24 G CA 0.054 44.977 45.100 -0.296 0.000 0.728 24 G HN 0.220 nan 8.290 nan 0.000 0.508 25 W N 0.558 121.805 121.300 -0.090 0.000 3.220 25 W HA 0.400 5.059 4.660 -0.001 0.000 0.328 25 W C 0.298 176.728 176.519 -0.148 0.000 1.205 25 W CA -0.330 56.968 57.345 -0.079 0.000 1.773 25 W CB 0.279 29.688 29.460 -0.086 0.000 1.086 25 W HN 0.287 nan 8.180 nan 0.000 0.622 26 D N 1.620 122.064 120.400 0.073 0.000 2.849 26 D HA -0.014 4.626 4.640 -0.001 0.000 0.314 26 D C 0.237 176.547 176.300 0.017 0.000 1.210 26 D CA 0.071 53.979 54.000 -0.154 0.000 0.756 26 D CB 0.995 41.590 40.800 -0.342 0.000 1.222 26 D HN 0.088 nan 8.370 nan 0.000 0.521 27 E N 0.988 121.200 120.200 0.020 0.000 2.418 27 E HA 0.083 4.433 4.350 -0.001 0.000 0.261 27 E C 0.847 177.326 176.600 -0.200 0.000 1.070 27 E CA -0.100 56.333 56.400 0.055 0.000 0.931 27 E CB 1.873 31.604 29.700 0.051 0.000 0.954 27 E HN 0.249 nan 8.360 nan 0.000 0.439 28 R N 1.329 121.568 120.500 -0.435 0.000 3.793 28 R HA -0.307 4.033 4.340 -0.001 0.000 0.464 28 R C 1.010 176.641 176.300 -1.114 0.000 0.241 28 R CA 2.468 57.939 56.100 -1.048 0.000 1.464 28 R CB -1.333 28.703 30.300 -0.441 0.000 0.954 28 R HN 0.958 nan 8.270 nan 0.000 0.583 29 N N 0.881 119.261 118.700 -0.532 0.000 2.238 29 N HA 0.093 4.832 4.740 -0.001 0.000 0.222 29 N C 0.152 175.515 175.510 -0.245 0.000 1.133 29 N CA 0.568 53.488 53.050 -0.216 0.000 0.854 29 N CB 0.692 39.210 38.487 0.052 0.000 1.041 29 N HN 0.531 nan 8.380 nan 0.000 0.510 30 G N 0.119 108.698 108.800 -0.368 0.000 2.305 30 G HA2 0.410 4.370 3.960 -0.001 0.000 0.243 30 G HA3 0.410 4.370 3.960 -0.001 0.000 0.243 30 G C 0.610 174.925 174.900 -0.975 0.000 1.288 30 G CA 0.534 45.237 45.100 -0.663 0.000 0.901 30 G HN 0.589 nan 8.290 nan 0.000 0.516 31 G N 1.620 109.884 108.800 -0.894 0.000 2.699 31 G HA2 0.304 4.264 3.960 -0.001 0.000 0.686 31 G HA3 0.304 4.264 3.960 -0.001 0.000 0.686 31 G C -0.706 174.052 174.900 -0.237 0.000 1.301 31 G CA -0.230 44.394 45.100 -0.794 0.000 0.816 31 G HN 2.009 nan 8.290 nan 0.000 0.595 32 N N -1.271 117.497 118.700 0.113 0.000 2.815 32 N HA 0.686 5.425 4.740 -0.001 0.000 0.253 32 N C -1.279 174.408 175.510 0.295 0.000 1.202 32 N CA -0.920 52.296 53.050 0.277 0.000 0.925 32 N CB 1.739 40.304 38.487 0.130 0.000 1.622 32 N HN 0.899 nan 8.380 nan 0.000 0.497 33 L N 0.663 121.984 121.223 0.163 0.000 2.431 33 L HA 0.823 5.162 4.340 -0.001 0.000 0.266 33 L C -1.193 175.720 176.870 0.072 0.000 0.978 33 L CA -0.441 54.509 54.840 0.185 0.000 0.822 33 L CB 2.160 44.285 42.059 0.110 0.000 1.310 33 L HN 1.017 nan 8.230 nan 0.000 0.409 34 T N 1.779 116.482 114.554 0.248 0.000 2.916 34 T HA 0.618 4.968 4.350 -0.001 0.000 0.298 34 T C -1.144 173.862 174.700 0.510 0.000 1.031 34 T CA -0.671 61.614 62.100 0.309 0.000 0.993 34 T CB 2.060 71.132 68.868 0.340 0.000 1.045 34 T HN 0.398 nan 8.240 nan 0.000 0.454 35 L N 1.879 123.344 121.223 0.402 0.000 2.381 35 L HA 0.702 5.042 4.340 -0.001 0.000 0.274 35 L C -0.092 176.899 176.870 0.201 0.000 0.988 35 L CA -0.862 54.181 54.840 0.339 0.000 0.824 35 L CB 1.957 44.147 42.059 0.217 0.000 1.263 35 L HN 0.895 nan 8.230 nan 0.000 0.410 36 R N 4.296 124.824 120.500 0.046 0.000 2.438 36 R HA 0.649 4.988 4.340 -0.001 0.000 0.287 36 R C -1.155 174.959 176.300 -0.310 0.000 1.077 36 R CA -0.200 55.577 56.100 -0.539 0.000 1.034 36 R CB 0.531 30.515 30.300 -0.527 0.000 0.993 36 R HN 0.840 nan 8.270 nan 0.000 0.459 37 L N 1.733 122.700 121.223 -0.427 0.000 2.211 37 L HA 0.531 4.871 4.340 -0.001 0.000 0.259 37 L C -0.470 176.272 176.870 -0.213 0.000 1.031 37 L CA -1.193 53.497 54.840 -0.251 0.000 0.877 37 L CB 1.770 43.591 42.059 -0.396 0.000 1.457 37 L HN 0.625 nan 8.230 nan 0.000 0.466 38 D N -1.166 119.170 120.400 -0.106 0.000 2.414 38 D HA 0.174 4.814 4.640 -0.001 0.000 0.241 38 D C 0.019 176.293 176.300 -0.043 0.000 1.008 38 D CA -0.463 53.500 54.000 -0.062 0.000 1.001 38 D CB 1.592 42.398 40.800 0.011 0.000 1.277 38 D HN 0.382 nan 8.370 nan 0.000 0.538 39 D N 0.342 120.737 120.400 -0.009 0.000 2.144 39 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 39 D C 1.677 178.024 176.300 0.077 0.000 0.984 39 D CA 0.979 55.002 54.000 0.038 0.000 0.834 39 D CB 0.102 40.931 40.800 0.048 0.000 0.955 39 D HN 0.409 nan 8.370 nan 0.000 0.465 40 A N 1.456 124.320 122.820 0.073 0.000 1.902 40 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 40 A C 1.836 179.520 177.584 0.166 0.000 1.181 40 A CA 1.588 53.685 52.037 0.100 0.000 0.623 40 A CB -0.334 18.715 19.000 0.081 0.000 0.818 40 A HN 0.054 nan 8.150 nan 0.000 0.443 41 D N 0.162 120.672 120.400 0.184 0.000 2.149 41 D HA -0.165 4.475 4.640 -0.001 0.000 0.198 41 D C 1.793 178.272 176.300 0.298 0.000 0.990 41 D CA 1.919 56.096 54.000 0.297 0.000 0.839 41 D CB -0.317 40.538 40.800 0.093 0.000 0.948 41 D HN 0.773 nan 8.370 nan 0.000 0.460 42 I N -2.830 117.838 120.570 0.164 0.000 3.968 42 I HA 0.308 4.478 4.170 -0.001 0.000 0.328 42 I C 2.123 178.473 176.117 0.389 0.000 1.290 42 I CA -0.036 61.468 61.300 0.340 0.000 1.163 42 I CB 0.127 38.260 38.000 0.220 0.000 1.024 42 I HN -0.229 nan 8.210 nan 0.000 0.413 43 A N 2.847 125.828 122.820 0.268 0.000 1.903 43 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 43 A C 0.264 177.880 177.584 0.054 0.000 1.191 43 A CA 2.107 54.263 52.037 0.200 0.000 0.638 43 A CB -2.102 16.951 19.000 0.088 0.000 0.823 43 A HN 0.431 nan 8.150 nan 0.000 0.451 44 P HA -0.094 nan 4.420 nan 0.000 0.225 44 P C 0.126 177.112 177.300 -0.524 0.000 1.148 44 P CA 0.928 63.789 63.100 -0.398 0.000 0.779 44 P CB -0.153 31.148 31.700 -0.666 0.000 0.780 45 Y N -2.994 117.266 120.300 -0.067 0.000 2.625 45 Y HA 0.128 4.677 4.550 -0.001 0.000 0.285 45 Y C 1.744 177.223 175.900 -0.702 0.000 1.168 45 Y CA -0.237 57.707 58.100 -0.259 0.000 1.250 45 Y CB -0.747 37.618 38.460 -0.159 0.000 1.130 45 Y HN 0.029 nan 8.280 nan 0.000 0.526 46 H N -0.069 118.540 119.070 -0.769 0.000 2.426 46 H HA -0.171 4.384 4.556 -0.001 0.000 0.298 46 H C 1.402 176.433 175.328 -0.495 0.000 1.107 46 H CA 1.802 57.286 56.048 -0.941 0.000 1.298 46 H CB -0.081 29.454 29.762 -0.378 0.000 1.377 46 H HN 0.320 nan 8.280 nan 0.000 0.519 47 D N -0.239 120.068 120.400 -0.154 0.000 2.265 47 D HA -0.120 4.520 4.640 -0.001 0.000 0.208 47 D C 0.940 177.232 176.300 -0.013 0.000 0.977 47 D CA 1.086 55.057 54.000 -0.049 0.000 0.871 47 D CB -0.344 40.443 40.800 -0.022 0.000 0.925 47 D HN 0.544 nan 8.370 nan 0.000 0.485 48 N N -0.910 117.753 118.700 -0.062 0.000 2.270 48 N HA 0.030 4.769 4.740 -0.001 0.000 0.198 48 N C -0.437 175.288 175.510 0.358 0.000 1.117 48 N CA -0.327 52.800 53.050 0.128 0.000 0.845 48 N CB 0.333 38.875 38.487 0.092 0.000 0.980 48 N HN -0.057 nan 8.380 nan 0.000 0.486 49 F N 1.680 121.665 119.950 0.057 0.000 2.456 49 F HA 0.149 4.676 4.527 -0.001 0.000 0.358 49 F C 1.149 176.979 175.800 0.050 0.000 1.095 49 F CA -1.274 56.739 58.000 0.023 0.000 1.216 49 F CB -0.336 38.629 39.000 -0.059 0.000 1.125 49 F HN 0.055 nan 8.300 nan 0.000 0.549 50 H N 2.833 122.079 119.070 0.294 0.000 2.972 50 H HA -0.027 4.529 4.556 -0.001 0.000 0.343 50 H C 1.167 176.583 175.328 0.146 0.000 1.054 50 H CA -0.070 56.078 56.048 0.167 0.000 1.412 50 H CB 0.851 30.673 29.762 0.100 0.000 1.385 50 H HN 0.442 nan 8.280 nan 0.000 0.600 51 Q N 1.803 121.755 119.800 0.253 0.000 2.084 51 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 51 Q C 0.638 176.716 176.000 0.131 0.000 0.978 51 Q CA 1.238 57.140 55.803 0.164 0.000 0.844 51 Q CB 0.012 28.825 28.738 0.124 0.000 0.898 51 Q HN 0.674 nan 8.270 nan 0.000 0.426 52 Q N 0.540 120.413 119.800 0.122 0.000 2.769 52 Q HA 0.342 4.682 4.340 -0.001 0.000 0.375 52 Q C -2.507 173.561 176.000 0.114 0.000 0.996 52 Q CA -2.380 53.478 55.803 0.092 0.000 1.042 52 Q CB -0.205 28.566 28.738 0.056 0.000 1.329 52 Q HN -0.065 nan 8.270 nan 0.000 0.427 53 P HA -0.084 nan 4.420 nan 0.000 0.257 53 P C -0.298 177.157 177.300 0.259 0.000 1.162 53 P CA 0.408 63.638 63.100 0.215 0.000 0.762 53 P CB 0.426 32.240 31.700 0.190 0.000 0.753 54 R N 2.343 122.938 120.500 0.159 0.000 2.570 54 R HA 0.138 4.478 4.340 -0.001 0.000 0.277 54 R C -0.008 176.356 176.300 0.106 0.000 1.039 54 R CA 0.171 56.333 56.100 0.102 0.000 1.065 54 R CB 0.022 30.333 30.300 0.018 0.000 0.964 54 R HN 0.483 nan 8.270 nan 0.000 0.428 55 Y N 3.650 123.887 120.300 -0.104 0.000 2.341 55 Y HA 0.509 5.059 4.550 -0.001 0.000 0.337 55 Y C -0.743 174.946 175.900 -0.352 0.000 1.014 55 Y CA -0.854 57.037 58.100 -0.348 0.000 1.111 55 Y CB 0.913 39.148 38.460 -0.376 0.000 1.194 55 Y HN 0.409 nan 8.280 nan 0.000 0.462 56 I N 8.727 128.512 120.570 -1.308 0.000 2.534 56 I HA 0.343 4.512 4.170 -0.001 0.000 0.288 56 I C -2.529 172.790 176.117 -1.329 0.000 1.077 56 I CA -2.312 58.355 61.300 -1.055 0.000 1.051 56 I CB 2.462 39.956 38.000 -0.843 0.000 1.234 56 I HN 0.477 nan 8.210 nan 0.000 0.425 57 P HA 0.116 nan 4.420 nan 0.000 0.275 57 P C -0.732 176.405 177.300 -0.272 0.000 1.228 57 P CA -0.451 62.405 63.100 -0.408 0.000 0.786 57 P CB 1.148 32.783 31.700 -0.107 0.000 0.927 58 L N 2.753 123.906 121.223 -0.117 0.000 2.417 58 L HA 0.039 4.378 4.340 -0.001 0.000 0.268 58 L C 2.069 178.954 176.870 0.025 0.000 1.158 58 L CA 0.701 55.563 54.840 0.037 0.000 0.819 58 L CB 0.108 42.245 42.059 0.129 0.000 1.112 58 L HN 0.536 nan 8.230 nan 0.000 0.458 59 S N 2.091 117.814 115.700 0.037 0.000 2.392 59 S HA -0.188 4.281 4.470 -0.001 0.000 0.232 59 S C 0.456 175.072 174.600 0.027 0.000 1.041 59 S CA 1.310 59.522 58.200 0.021 0.000 1.026 59 S CB -0.348 62.863 63.200 0.019 0.000 0.845 59 S HN 0.740 nan 8.310 nan 0.000 0.465 60 Q N -0.036 119.792 119.800 0.047 0.000 2.386 60 Q HA 0.547 4.886 4.340 -0.001 0.000 0.274 60 Q C -3.554 172.484 176.000 0.064 0.000 1.011 60 Q CA -2.283 53.547 55.803 0.045 0.000 0.867 60 Q CB 1.165 29.925 28.738 0.037 0.000 1.409 60 Q HN -0.030 nan 8.270 nan 0.000 0.395 61 P HA -0.014 nan 4.420 nan 0.000 0.263 61 P C -0.942 176.399 177.300 0.069 0.000 1.175 61 P CA 0.671 63.810 63.100 0.065 0.000 0.761 61 P CB 0.269 32.000 31.700 0.051 0.000 0.794 62 M N 5.104 124.751 119.600 0.077 0.000 2.400 62 M HA 0.173 4.652 4.480 -0.001 0.000 0.241 62 M C -1.741 174.593 176.300 0.056 0.000 1.158 62 M CA -1.350 53.991 55.300 0.069 0.000 0.613 62 M CB 2.178 34.828 32.600 0.084 0.000 1.615 62 M HN 0.230 nan 8.290 nan 0.000 0.371 63 P HA -0.173 nan 4.420 nan 0.000 0.219 63 P C 1.287 178.609 177.300 0.036 0.000 1.146 63 P CA 1.010 64.136 63.100 0.044 0.000 0.808 63 P CB 0.325 32.048 31.700 0.039 0.000 0.779 64 L N -0.897 120.347 121.223 0.035 0.000 2.353 64 L HA -0.037 4.303 4.340 -0.001 0.000 0.220 64 L C 1.975 178.860 176.870 0.024 0.000 1.133 64 L CA 1.500 56.358 54.840 0.031 0.000 0.798 64 L CB -0.814 41.267 42.059 0.037 0.000 0.922 64 L HN -0.127 nan 8.230 nan 0.000 0.445 65 L N -0.300 120.935 121.223 0.021 0.000 2.667 65 L HA 0.355 4.694 4.340 -0.001 0.000 0.232 65 L C 1.033 177.913 176.870 0.017 0.000 1.138 65 L CA -0.248 54.596 54.840 0.007 0.000 0.921 65 L CB -0.503 41.533 42.059 -0.039 0.000 1.180 65 L HN 0.189 nan 8.230 nan 0.000 0.487 66 A N 0.512 123.350 122.820 0.030 0.000 2.540 66 A HA 0.051 4.370 4.320 -0.001 0.000 0.239 66 A C 0.995 178.600 177.584 0.036 0.000 1.061 66 A CA 0.158 52.224 52.037 0.047 0.000 0.758 66 A CB -0.065 18.963 19.000 0.047 0.000 0.991 66 A HN 0.626 nan 8.150 nan 0.000 0.502 67 N N -0.257 118.478 118.700 0.059 0.000 2.753 67 N HA -0.141 4.599 4.740 -0.001 0.000 0.251 67 N C -0.242 175.271 175.510 0.004 0.000 1.097 67 N CA 1.770 54.847 53.050 0.046 0.000 0.786 67 N CB -1.648 36.859 38.487 0.033 0.000 1.137 67 N HN 0.735 nan 8.380 nan 0.000 0.566 68 T N 2.275 116.819 114.554 -0.016 0.000 2.767 68 T HA 0.411 4.760 4.350 -0.001 0.000 0.288 68 T C -2.225 172.399 174.700 -0.126 0.000 0.963 68 T CA -0.974 61.043 62.100 -0.137 0.000 1.019 68 T CB 2.507 71.238 68.868 -0.228 0.000 0.923 68 T HN 0.018 nan 8.240 nan 0.000 0.468 69 P HA 0.623 nan 4.420 nan 0.000 0.286 69 P C -1.252 175.864 177.300 -0.307 0.000 1.261 69 P CA -0.625 62.391 63.100 -0.140 0.000 0.821 69 P CB 0.845 32.451 31.700 -0.158 0.000 1.013 70 F N 0.624 120.492 119.950 -0.137 0.000 2.626 70 F HA 0.525 5.051 4.527 -0.001 0.000 0.311 70 F C 0.007 175.754 175.800 -0.088 0.000 1.088 70 F CA -0.971 56.958 58.000 -0.119 0.000 0.949 70 F CB 1.884 40.854 39.000 -0.050 0.000 1.322 70 F HN 0.135 nan 8.300 nan 0.000 0.461 71 I N 3.691 124.347 120.570 0.144 0.000 2.378 71 I HA 0.734 4.903 4.170 -0.001 0.000 0.291 71 I C -1.312 174.881 176.117 0.128 0.000 0.992 71 I CA -0.725 60.643 61.300 0.113 0.000 1.154 71 I CB 0.945 38.999 38.000 0.090 0.000 1.315 71 I HN 0.474 nan 8.210 nan 0.000 0.448 72 V N 2.932 122.891 119.914 0.075 0.000 3.102 72 V HA 0.712 4.832 4.120 -0.001 0.000 0.312 72 V C -0.037 176.049 176.094 -0.014 0.000 1.135 72 V CA -0.370 61.927 62.300 -0.006 0.000 1.022 72 V CB 1.568 33.318 31.823 -0.122 0.000 1.056 72 V HN 0.783 nan 8.190 nan 0.000 0.436 73 T N 0.542 115.075 114.554 -0.035 0.000 2.913 73 T HA 0.700 5.049 4.350 -0.001 0.000 0.287 73 T C 0.515 175.210 174.700 -0.008 0.000 1.008 73 T CA 0.157 62.263 62.100 0.011 0.000 1.067 73 T CB 1.023 69.949 68.868 0.096 0.000 0.996 73 T HN 1.578 nan 8.240 nan 0.000 0.513 74 G N 0.450 109.259 108.800 0.016 0.000 2.504 74 G HA2 0.436 4.396 3.960 -0.001 0.000 0.288 74 G HA3 0.436 4.396 3.960 -0.001 0.000 0.288 74 G C -0.099 174.821 174.900 0.034 0.000 1.182 74 G CA -0.800 44.301 45.100 0.001 0.000 0.894 74 G HN 0.878 nan 8.290 nan 0.000 0.521 75 S N -0.594 115.117 115.700 0.019 0.000 2.533 75 S HA 0.412 4.882 4.470 -0.001 0.000 0.282 75 S C 1.608 176.249 174.600 0.068 0.000 1.304 75 S CA 1.017 59.243 58.200 0.043 0.000 1.063 75 S CB 0.033 63.250 63.200 0.028 0.000 0.881 75 S HN 2.162 nan 8.310 nan 0.000 0.493 76 G N 3.934 112.795 108.800 0.101 0.000 2.189 76 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.267 76 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.267 76 G C 0.002 175.033 174.900 0.218 0.000 0.975 76 G CA 0.349 45.535 45.100 0.143 0.000 0.644 76 G HN 0.647 nan 8.290 nan 0.000 0.537 77 K N -0.079 120.436 120.400 0.193 0.000 2.118 77 K HA 0.610 4.929 4.320 -0.001 0.000 0.264 77 K C -0.070 176.782 176.600 0.420 0.000 1.000 77 K CA -0.807 55.620 56.287 0.233 0.000 0.929 77 K CB 0.496 33.071 32.500 0.125 0.000 1.021 77 K HN 0.019 nan 8.250 nan 0.000 0.463 78 F N 1.787 121.756 119.950 0.032 0.000 2.408 78 F HA 0.186 4.712 4.527 -0.001 0.000 0.344 78 F C 1.493 177.377 175.800 0.140 0.000 1.112 78 F CA -1.376 56.642 58.000 0.030 0.000 1.096 78 F CB 0.124 39.071 39.000 -0.089 0.000 1.129 78 F HN 0.370 nan 8.300 nan 0.000 0.486 79 F N 1.555 121.540 119.950 0.058 0.000 2.154 79 F HA -0.182 4.345 4.527 -0.001 0.000 0.301 79 F C 2.498 178.263 175.800 -0.059 0.000 1.087 79 F CA 1.270 59.296 58.000 0.043 0.000 1.274 79 F CB -0.480 38.590 39.000 0.117 0.000 1.009 79 F HN 0.465 nan 8.300 nan 0.000 0.485 80 R N 0.741 121.180 120.500 -0.101 0.000 2.159 80 R HA -0.168 4.172 4.340 -0.001 0.000 0.237 80 R C 1.170 177.293 176.300 -0.294 0.000 1.131 80 R CA 1.276 56.999 56.100 -0.627 0.000 0.982 80 R CB -0.480 28.988 30.300 -1.386 0.000 0.868 80 R HN 0.273 nan 8.270 nan 0.000 0.453 81 N N -0.253 118.384 118.700 -0.105 0.000 2.299 81 N HA -0.018 4.722 4.740 -0.001 0.000 0.187 81 N C 1.584 177.061 175.510 -0.055 0.000 1.099 81 N CA 0.223 53.219 53.050 -0.091 0.000 0.867 81 N CB 0.289 38.717 38.487 -0.099 0.000 0.974 81 N HN -0.029 nan 8.380 nan 0.000 0.477 82 V N 2.294 122.188 119.914 -0.033 0.000 2.332 82 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 82 V C 2.557 178.629 176.094 -0.037 0.000 1.055 82 V CA 1.956 64.234 62.300 -0.037 0.000 1.038 82 V CB -0.662 31.117 31.823 -0.073 0.000 0.651 82 V HN 0.501 nan 8.190 nan 0.000 0.450 83 Q N -0.754 119.020 119.800 -0.044 0.000 2.291 83 Q HA -0.151 4.188 4.340 -0.001 0.000 0.205 83 Q C 2.009 177.991 176.000 -0.031 0.000 0.970 83 Q CA 1.358 57.140 55.803 -0.034 0.000 0.876 83 Q CB -0.269 28.453 28.738 -0.027 0.000 0.935 83 Q HN 0.459 nan 8.270 nan 0.000 0.455 84 L N 0.743 121.941 121.223 -0.041 0.000 2.209 84 L HA 0.143 4.483 4.340 -0.001 0.000 0.207 84 L C 0.200 177.052 176.870 -0.031 0.000 1.094 84 L CA 1.250 56.066 54.840 -0.039 0.000 0.790 84 L CB 0.294 42.318 42.059 -0.059 0.000 0.932 84 L HN 0.258 nan 8.230 nan 0.000 0.447 85 D N -2.131 118.251 120.400 -0.030 0.000 2.752 85 D HA 0.144 4.784 4.640 -0.001 0.000 0.242 85 D C -2.117 174.177 176.300 -0.010 0.000 1.295 85 D CA -1.184 52.803 54.000 -0.022 0.000 0.846 85 D CB 1.164 41.936 40.800 -0.046 0.000 1.454 85 D HN -0.116 nan 8.370 nan 0.000 0.535 86 P HA -0.121 nan 4.420 nan 0.000 0.215 86 P C 1.296 178.629 177.300 0.056 0.000 1.157 86 P CA 1.577 64.734 63.100 0.094 0.000 0.874 86 P CB 0.293 32.100 31.700 0.177 0.000 0.790 87 A N -0.343 122.470 122.820 -0.012 0.000 2.019 87 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 87 A C 2.251 179.632 177.584 -0.337 0.000 1.164 87 A CA 1.902 53.672 52.037 -0.443 0.000 0.644 87 A CB -1.457 17.332 19.000 -0.352 0.000 0.805 87 A HN 0.223 nan 8.150 nan 0.000 0.449 88 A N -0.682 122.039 122.820 -0.165 0.000 2.067 88 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 88 A C 1.717 179.235 177.584 -0.109 0.000 1.156 88 A CA 1.223 53.181 52.037 -0.132 0.000 0.683 88 A CB -0.178 18.764 19.000 -0.097 0.000 0.808 88 A HN 0.544 nan 8.150 nan 0.000 0.455 89 N N -1.254 117.395 118.700 -0.086 0.000 2.210 89 N HA 0.284 5.023 4.740 -0.001 0.000 0.203 89 N C -0.103 175.392 175.510 -0.025 0.000 1.175 89 N CA 0.178 53.206 53.050 -0.036 0.000 0.894 89 N CB 0.770 39.253 38.487 -0.006 0.000 1.041 89 N HN 0.324 nan 8.380 nan 0.000 0.506 90 L N -0.512 120.685 121.223 -0.044 0.000 2.279 90 L HA 0.779 5.119 4.340 -0.001 0.000 0.262 90 L C 0.149 176.995 176.870 -0.040 0.000 1.019 90 L CA -1.016 53.837 54.840 0.022 0.000 0.823 90 L CB 2.205 44.362 42.059 0.163 0.000 1.358 90 L HN -0.112 nan 8.230 nan 0.000 0.432 91 G N 0.321 109.163 108.800 0.069 0.000 2.718 91 G HA2 0.656 4.616 3.960 -0.001 0.000 0.295 91 G HA3 0.656 4.616 3.960 -0.001 0.000 0.295 91 G C -1.790 173.243 174.900 0.221 0.000 1.421 91 G CA -0.437 44.703 45.100 0.068 0.000 0.902 91 G HN 0.351 nan 8.290 nan 0.000 0.501 92 I N 1.337 122.090 120.570 0.305 0.000 2.339 92 I HA 0.461 4.630 4.170 -0.001 0.000 0.290 92 I C 0.204 176.373 176.117 0.086 0.000 0.994 92 I CA -0.963 60.448 61.300 0.185 0.000 1.191 92 I CB 1.791 39.892 38.000 0.167 0.000 1.343 92 I HN 0.414 nan 8.210 nan 0.000 0.458 93 V N 3.317 123.270 119.914 0.065 0.000 2.815 93 V HA 0.638 4.758 4.120 -0.001 0.000 0.314 93 V C -0.654 175.514 176.094 0.123 0.000 1.064 93 V CA -0.811 61.532 62.300 0.072 0.000 0.952 93 V CB 1.892 33.631 31.823 -0.140 0.000 1.020 93 V HN 0.720 nan 8.190 nan 0.000 0.439 94 K N 2.655 123.164 120.400 0.180 0.000 2.426 94 K HA 0.655 4.974 4.320 -0.001 0.000 0.254 94 K C -1.213 175.545 176.600 0.263 0.000 0.936 94 K CA -0.687 55.703 56.287 0.172 0.000 0.801 94 K CB 2.222 34.780 32.500 0.096 0.000 1.139 94 K HN 0.755 nan 8.250 nan 0.000 0.424 95 V N 4.224 124.276 119.914 0.230 0.000 2.655 95 V HA -0.056 4.064 4.120 -0.001 0.000 0.300 95 V C 0.404 176.625 176.094 0.211 0.000 1.044 95 V CA -0.322 62.117 62.300 0.232 0.000 1.095 95 V CB 0.555 32.464 31.823 0.144 0.000 0.952 95 V HN 0.897 nan 8.190 nan 0.000 0.485 96 D N 3.455 124.003 120.400 0.247 0.000 2.369 96 D HA 0.013 4.652 4.640 -0.001 0.000 0.241 96 D C 1.403 177.795 176.300 0.153 0.000 1.271 96 D CA 0.203 54.348 54.000 0.241 0.000 0.942 96 D CB 0.390 41.372 40.800 0.303 0.000 1.129 96 D HN 0.513 nan 8.370 nan 0.000 0.476 97 S N -0.555 115.220 115.700 0.124 0.000 2.420 97 S HA -0.266 4.203 4.470 -0.001 0.000 0.237 97 S C 0.707 175.351 174.600 0.073 0.000 1.023 97 S CA 1.329 59.579 58.200 0.083 0.000 0.991 97 S CB -0.715 62.525 63.200 0.067 0.000 0.792 97 S HN 0.733 nan 8.310 nan 0.000 0.488 98 D N -0.845 119.604 120.400 0.083 0.000 2.501 98 D HA 0.429 5.068 4.640 -0.001 0.000 0.224 98 D C 1.051 177.396 176.300 0.076 0.000 1.202 98 D CA 0.076 54.117 54.000 0.068 0.000 0.829 98 D CB -0.288 40.546 40.800 0.055 0.000 1.023 98 D HN 0.381 nan 8.370 nan 0.000 0.499 99 G N -0.181 108.674 108.800 0.093 0.000 2.168 99 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 99 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 99 G C 1.071 176.036 174.900 0.108 0.000 0.997 99 G CA 0.325 45.482 45.100 0.095 0.000 0.708 99 G HN 0.757 nan 8.290 nan 0.000 0.520 100 A N -1.138 121.756 122.820 0.123 0.000 2.081 100 A HA 0.673 4.993 4.320 -0.001 0.000 0.214 100 A C 1.605 179.255 177.584 0.110 0.000 1.158 100 A CA 1.726 53.836 52.037 0.121 0.000 0.724 100 A CB 0.181 19.264 19.000 0.137 0.000 0.826 100 A HN 2.101 nan 8.150 nan 0.000 0.463 101 G N -2.253 106.612 108.800 0.109 0.000 2.561 101 G HA2 0.517 4.477 3.960 -0.001 0.000 0.310 101 G HA3 0.517 4.477 3.960 -0.001 0.000 0.310 101 G C -1.221 173.630 174.900 -0.081 0.000 1.292 101 G CA -0.051 44.937 45.100 -0.187 0.000 0.811 101 G HN 0.790 nan 8.290 nan 0.000 0.482 102 Y N -1.901 118.170 120.300 -0.382 0.000 2.597 102 Y HA 0.826 5.376 4.550 -0.001 0.000 0.340 102 Y C -0.986 174.740 175.900 -0.291 0.000 1.097 102 Y CA -1.401 56.609 58.100 -0.150 0.000 1.037 102 Y CB 1.213 39.676 38.460 0.005 0.000 1.305 102 Y HN 0.630 nan 8.280 nan 0.000 0.463 103 H N 1.472 120.705 119.070 0.272 0.000 2.472 103 H HA 0.545 5.100 4.556 -0.001 0.000 0.338 103 H C -0.836 174.628 175.328 0.228 0.000 1.133 103 H CA -0.716 55.455 56.048 0.206 0.000 1.216 103 H CB 1.823 31.688 29.762 0.171 0.000 1.497 103 H HN 0.658 nan 8.280 nan 0.000 0.500 104 I N 4.704 125.456 120.570 0.303 0.000 2.269 104 I HA -0.019 4.150 4.170 -0.001 0.000 0.293 104 I C 0.789 177.029 176.117 0.206 0.000 1.106 104 I CA 0.143 61.582 61.300 0.231 0.000 1.248 104 I CB 0.466 38.582 38.000 0.194 0.000 1.444 104 I HN 0.574 nan 8.210 nan 0.000 0.497 105 L N 5.294 126.553 121.223 0.060 0.000 2.156 105 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 105 L C 0.301 177.138 176.870 -0.055 0.000 1.095 105 L CA 0.926 55.666 54.840 -0.167 0.000 0.770 105 L CB -0.077 41.592 42.059 -0.651 0.000 0.914 105 L HN 0.618 nan 8.230 nan 0.000 0.439 106 W N -0.885 120.315 121.300 -0.166 0.000 3.248 106 W HA 0.479 5.139 4.660 -0.001 0.000 0.311 106 W C 0.093 176.583 176.519 -0.049 0.000 1.258 106 W CA 0.211 57.424 57.345 -0.220 0.000 1.191 106 W CB 0.775 30.201 29.460 -0.058 0.000 1.389 106 W HN 0.134 nan 8.180 nan 0.000 0.561 107 G N 2.653 110.620 108.800 -1.388 0.000 2.642 107 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.231 107 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.231 107 G C -0.313 174.364 174.900 -0.371 0.000 1.338 107 G CA -0.213 44.144 45.100 -1.238 0.000 0.883 107 G HN 1.809 nan 8.290 nan 0.000 0.570 108 L N -0.417 120.616 121.223 -0.317 0.000 3.660 108 L HA -0.160 4.180 4.340 -0.001 0.000 0.440 108 L C 2.030 178.829 176.870 -0.118 0.000 1.262 108 L CA 2.361 57.113 54.840 -0.147 0.000 0.837 108 L CB -2.894 39.122 42.059 -0.072 0.000 1.689 108 L HN 2.041 nan 8.230 nan 0.000 0.890 109 T N -3.880 110.584 114.554 -0.149 0.000 2.680 109 T HA 0.253 4.603 4.350 -0.001 0.000 0.314 109 T C 1.181 175.828 174.700 -0.088 0.000 1.045 109 T CA 0.224 62.264 62.100 -0.100 0.000 1.025 109 T CB 0.539 69.351 68.868 -0.095 0.000 1.000 109 T HN 0.496 nan 8.240 nan 0.000 0.535 110 N N 1.059 119.714 118.700 -0.076 0.000 2.727 110 N HA -0.224 4.515 4.740 -0.001 0.000 0.249 110 N C -0.083 175.389 175.510 -0.062 0.000 1.048 110 N CA 1.257 54.268 53.050 -0.064 0.000 0.714 110 N CB -1.534 36.918 38.487 -0.059 0.000 0.959 110 N HN 0.816 nan 8.380 nan 0.000 0.544 111 E N -4.227 115.929 120.200 -0.073 0.000 2.791 111 E HA -0.252 4.098 4.350 -0.001 0.000 0.271 111 E C 0.287 176.860 176.600 -0.046 0.000 1.044 111 E CA 1.234 57.598 56.400 -0.060 0.000 0.814 111 E CB -2.013 27.659 29.700 -0.047 0.000 1.400 111 E HN 0.746 nan 8.360 nan 0.000 0.423 112 A N 0.388 123.178 122.820 -0.051 0.000 2.346 112 A HA 0.569 4.889 4.320 -0.001 0.000 0.252 112 A C 0.805 178.374 177.584 -0.025 0.000 1.089 112 A CA 0.139 52.154 52.037 -0.037 0.000 0.797 112 A CB 0.850 19.822 19.000 -0.048 0.000 1.047 112 A HN 0.473 nan 8.150 nan 0.000 0.494 113 V N -2.528 117.378 119.914 -0.013 0.000 3.126 113 V HA 0.742 4.862 4.120 -0.001 0.000 0.314 113 V C -3.012 173.072 176.094 -0.017 0.000 1.138 113 V CA -2.699 59.603 62.300 0.002 0.000 1.034 113 V CB 1.284 33.114 31.823 0.010 0.000 1.075 113 V HN 0.682 nan 8.190 nan 0.000 0.442 114 P HA 0.154 nan 4.420 nan 0.000 0.271 114 P C 0.166 177.408 177.300 -0.096 0.000 1.233 114 P CA 0.241 63.269 63.100 -0.120 0.000 0.789 114 P CB 0.136 31.677 31.700 -0.265 0.000 0.951 115 T N 0.066 114.549 114.554 -0.119 0.000 2.939 115 T HA -0.041 4.308 4.350 -0.001 0.000 0.312 115 T C 1.429 176.106 174.700 -0.038 0.000 1.064 115 T CA 0.777 62.841 62.100 -0.060 0.000 1.136 115 T CB -0.201 68.611 68.868 -0.094 0.000 1.035 115 T HN 0.473 nan 8.240 nan 0.000 0.538 116 S N 2.732 118.447 115.700 0.026 0.000 2.547 116 S HA 0.012 4.482 4.470 -0.001 0.000 0.235 116 S C 1.019 175.663 174.600 0.073 0.000 0.980 116 S CA 0.347 58.572 58.200 0.041 0.000 0.941 116 S CB 0.002 63.242 63.200 0.066 0.000 0.763 116 S HN 0.806 nan 8.310 nan 0.000 0.532 117 E N 0.721 120.994 120.200 0.120 0.000 2.394 117 E HA 0.228 4.577 4.350 -0.001 0.000 0.191 117 E C 1.085 177.804 176.600 0.199 0.000 1.044 117 E CA -0.235 56.299 56.400 0.224 0.000 0.939 117 E CB 0.108 30.043 29.700 0.392 0.000 1.089 117 E HN 0.379 nan 8.360 nan 0.000 0.456 118 L N 1.948 123.158 121.223 -0.022 0.000 2.043 118 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 118 L C -0.901 175.885 176.870 -0.141 0.000 1.075 118 L CA 2.222 56.923 54.840 -0.233 0.000 0.752 118 L CB -1.163 40.641 42.059 -0.425 0.000 0.891 118 L HN 0.074 nan 8.230 nan 0.000 0.432 119 P HA -0.224 nan 4.420 nan 0.000 0.214 119 P C 1.588 178.926 177.300 0.064 0.000 1.163 119 P CA 2.296 65.409 63.100 0.023 0.000 0.889 119 P CB -0.234 31.473 31.700 0.012 0.000 0.790 120 A N -1.056 121.805 122.820 0.068 0.000 1.908 120 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 120 A C 2.230 179.823 177.584 0.014 0.000 1.181 120 A CA 1.605 53.637 52.037 -0.008 0.000 0.627 120 A CB -1.701 17.265 19.000 -0.057 0.000 0.818 120 A HN 0.254 nan 8.150 nan 0.000 0.445 121 H N -1.595 117.546 119.070 0.119 0.000 2.261 121 H HA -0.073 4.482 4.556 -0.001 0.000 0.301 121 H C 2.131 177.687 175.328 0.381 0.000 1.067 121 H CA 1.926 58.100 56.048 0.210 0.000 1.297 121 H CB -0.518 29.328 29.762 0.139 0.000 1.377 121 H HN 0.635 nan 8.280 nan 0.000 0.492 122 F N 0.894 120.954 119.950 0.184 0.000 2.134 122 F HA -0.208 4.319 4.527 -0.001 0.000 0.299 122 F C 2.728 178.600 175.800 0.119 0.000 1.097 122 F CA 0.203 58.258 58.000 0.093 0.000 1.264 122 F CB -0.183 38.780 39.000 -0.061 0.000 1.001 122 F HN 0.028 nan 8.300 nan 0.000 0.479 123 L N -0.611 120.760 121.223 0.248 0.000 2.042 123 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 123 L C 2.427 179.360 176.870 0.105 0.000 1.076 123 L CA 1.217 56.138 54.840 0.135 0.000 0.749 123 L CB -0.746 41.352 42.059 0.065 0.000 0.893 123 L HN 0.026 nan 8.230 nan 0.000 0.432 124 S N -1.841 113.903 115.700 0.074 0.000 2.383 124 S HA -0.141 4.328 4.470 -0.001 0.000 0.227 124 S C 1.895 176.526 174.600 0.050 0.000 1.026 124 S CA 0.586 58.791 58.200 0.008 0.000 0.981 124 S CB -0.383 62.764 63.200 -0.088 0.000 0.818 124 S HN 0.434 nan 8.310 nan 0.000 0.472 125 H N 0.043 119.203 119.070 0.150 0.000 2.352 125 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 125 H C 2.636 178.038 175.328 0.122 0.000 1.097 125 H CA 1.410 57.566 56.048 0.180 0.000 1.311 125 H CB -0.657 29.275 29.762 0.284 0.000 1.377 125 H HN 0.439 nan 8.280 nan 0.000 0.504 126 C N 1.416 120.861 119.300 0.242 0.000 2.413 126 C HA -0.107 4.353 4.460 -0.001 0.000 0.276 126 C C 2.663 177.711 174.990 0.097 0.000 1.248 126 C CA 0.999 60.102 59.018 0.141 0.000 1.742 126 C CB -0.548 27.265 27.740 0.120 0.000 2.017 126 C HN 0.510 nan 8.230 nan 0.000 0.481 127 E N 0.211 120.457 120.200 0.076 0.000 2.107 127 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 127 E C 2.370 178.997 176.600 0.044 0.000 0.982 127 E CA 0.706 57.133 56.400 0.045 0.000 0.809 127 E CB -0.448 29.265 29.700 0.022 0.000 0.756 127 E HN 0.582 nan 8.360 nan 0.000 0.459 128 R N 0.575 121.108 120.500 0.055 0.000 2.148 128 R HA 0.038 4.378 4.340 -0.001 0.000 0.227 128 R C 2.414 178.756 176.300 0.069 0.000 1.103 128 R CA 0.362 56.493 56.100 0.052 0.000 0.983 128 R CB -0.630 29.695 30.300 0.042 0.000 0.874 128 R HN 0.275 nan 8.270 nan 0.000 0.451 129 I N 0.916 121.541 120.570 0.091 0.000 2.179 129 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 129 I C 2.184 178.332 176.117 0.053 0.000 1.088 129 I CA 1.471 62.818 61.300 0.079 0.000 1.357 129 I CB -0.184 37.866 38.000 0.084 0.000 1.051 129 I HN 0.116 nan 8.210 nan 0.000 0.409 130 K N 0.789 121.217 120.400 0.046 0.000 2.026 130 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 130 K C 2.168 178.785 176.600 0.027 0.000 1.048 130 K CA 1.557 57.864 56.287 0.033 0.000 0.929 130 K CB -0.276 32.241 32.500 0.028 0.000 0.713 130 K HN 0.297 nan 8.250 nan 0.000 0.439 131 A N 0.972 123.808 122.820 0.027 0.000 2.066 131 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 131 A C 1.866 179.466 177.584 0.026 0.000 1.157 131 A CA 1.756 53.805 52.037 0.020 0.000 0.670 131 A CB -0.360 18.648 19.000 0.014 0.000 0.804 131 A HN 0.460 nan 8.150 nan 0.000 0.453 132 T N -4.966 109.609 114.554 0.034 0.000 3.111 132 T HA 0.169 4.518 4.350 -0.001 0.000 0.284 132 T C 0.181 174.902 174.700 0.035 0.000 0.983 132 T CA 0.218 62.340 62.100 0.037 0.000 0.900 132 T CB -0.308 68.588 68.868 0.047 0.000 1.132 132 T HN 0.395 nan 8.240 nan 0.000 0.531 133 N N 1.671 120.391 118.700 0.032 0.000 2.756 133 N HA -0.174 4.566 4.740 -0.001 0.000 0.248 133 N C 1.092 176.619 175.510 0.030 0.000 1.062 133 N CA 0.928 53.994 53.050 0.027 0.000 0.696 133 N CB -1.762 36.738 38.487 0.022 0.000 0.946 133 N HN 1.109 nan 8.380 nan 0.000 0.548 134 G N -0.719 108.104 108.800 0.038 0.000 2.168 134 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.263 134 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.263 134 G C 1.017 175.945 174.900 0.046 0.000 0.977 134 G CA 1.158 46.282 45.100 0.041 0.000 0.659 134 G HN 0.556 nan 8.290 nan 0.000 0.533 135 K N -0.167 120.262 120.400 0.048 0.000 2.155 135 K HA 0.046 4.365 4.320 -0.001 0.000 0.203 135 K C 0.619 177.261 176.600 0.070 0.000 1.052 135 K CA 0.868 57.185 56.287 0.051 0.000 0.948 135 K CB 0.003 32.530 32.500 0.045 0.000 0.728 135 K HN 0.393 nan 8.250 nan 0.000 0.448 136 D N 0.238 120.688 120.400 0.085 0.000 2.345 136 D HA 0.095 4.734 4.640 -0.001 0.000 0.247 136 D C 0.583 176.978 176.300 0.158 0.000 1.108 136 D CA 0.301 54.367 54.000 0.110 0.000 0.894 136 D CB 1.000 41.858 40.800 0.096 0.000 1.203 136 D HN 0.030 nan 8.370 nan 0.000 0.430 137 R N 0.462 121.078 120.500 0.192 0.000 2.539 137 R HA 0.226 4.565 4.340 -0.001 0.000 0.342 137 R C -0.622 175.925 176.300 0.411 0.000 0.941 137 R CA -0.172 56.086 56.100 0.262 0.000 1.146 137 R CB 1.015 31.420 30.300 0.175 0.000 1.541 137 R HN 0.124 nan 8.270 nan 0.000 0.525 138 V N 2.342 122.442 119.914 0.311 0.000 2.735 138 V HA 0.458 4.577 4.120 -0.001 0.000 0.310 138 V C -0.682 175.482 176.094 0.115 0.000 1.061 138 V CA -0.823 61.668 62.300 0.317 0.000 0.913 138 V CB 2.823 34.789 31.823 0.238 0.000 1.005 138 V HN 0.039 nan 8.190 nan 0.000 0.428 139 I N 4.689 125.331 120.570 0.119 0.000 2.418 139 I HA 0.515 4.685 4.170 -0.001 0.000 0.287 139 I C -0.391 175.826 176.117 0.167 0.000 1.008 139 I CA -0.330 60.969 61.300 -0.001 0.000 1.104 139 I CB 1.645 39.531 38.000 -0.190 0.000 1.264 139 I HN 0.661 nan 8.210 nan 0.000 0.438 140 M N 6.693 126.314 119.600 0.035 0.000 2.321 140 M HA 0.420 4.899 4.480 -0.001 0.000 0.315 140 M C -1.615 174.523 176.300 -0.270 0.000 1.052 140 M CA -0.494 54.827 55.300 0.036 0.000 0.936 140 M CB 1.992 34.637 32.600 0.075 0.000 1.639 140 M HN 0.640 nan 8.290 nan 0.000 0.433 141 H N 4.667 123.462 119.070 -0.459 0.000 2.529 141 H HA 0.741 5.297 4.556 -0.001 0.000 0.348 141 H C -1.510 173.560 175.328 -0.431 0.000 1.079 141 H CA -0.657 54.846 56.048 -0.908 0.000 1.198 141 H CB 1.383 30.241 29.762 -1.507 0.000 1.521 141 H HN 0.955 nan 8.280 nan 0.000 0.514 142 C N 3.060 121.833 119.300 -0.878 0.000 3.288 142 C HA 0.433 4.892 4.460 -0.001 0.000 0.318 142 C C -0.523 174.214 174.990 -0.421 0.000 1.356 142 C CA -0.929 57.682 59.018 -0.679 0.000 1.359 142 C CB 1.053 28.654 27.740 -0.231 0.000 1.688 142 C HN 1.034 nan 8.230 nan 0.000 0.467 143 H N 1.312 120.171 119.070 -0.352 0.000 2.680 143 H HA 0.466 5.022 4.556 -0.001 0.000 0.224 143 H C 0.866 176.089 175.328 -0.176 0.000 1.866 143 H CA 0.070 56.016 56.048 -0.170 0.000 1.302 143 H CB 0.305 30.031 29.762 -0.061 0.000 1.709 143 H HN 0.916 nan 8.280 nan 0.000 0.537 144 A N 1.969 124.614 122.820 -0.292 0.000 2.505 144 A HA -0.012 4.308 4.320 -0.001 0.000 0.271 144 A C 1.571 179.023 177.584 -0.220 0.000 1.112 144 A CA -0.198 51.453 52.037 -0.644 0.000 0.781 144 A CB -0.062 18.420 19.000 -0.864 0.000 1.059 144 A HN 0.639 nan 8.150 nan 0.000 0.508 145 T N 2.663 117.196 114.554 -0.035 0.000 2.597 145 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 145 T C 1.780 176.521 174.700 0.069 0.000 1.053 145 T CA 2.087 64.234 62.100 0.077 0.000 1.165 145 T CB -0.318 68.639 68.868 0.148 0.000 0.863 145 T HN 0.781 nan 8.240 nan 0.000 0.427 146 N N 0.839 119.573 118.700 0.058 0.000 2.216 146 N HA -0.002 4.737 4.740 -0.001 0.000 0.183 146 N C 1.816 177.385 175.510 0.098 0.000 1.017 146 N CA 0.650 53.749 53.050 0.082 0.000 0.861 146 N CB -0.359 38.173 38.487 0.075 0.000 0.986 146 N HN 0.136 nan 8.380 nan 0.000 0.428 147 L N 1.904 123.147 121.223 0.033 0.000 2.042 147 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 147 L C 2.247 179.191 176.870 0.124 0.000 1.076 147 L CA 1.141 56.018 54.840 0.063 0.000 0.749 147 L CB -1.036 40.966 42.059 -0.095 0.000 0.893 147 L HN 0.131 nan 8.230 nan 0.000 0.432 148 I N -0.993 119.641 120.570 0.106 0.000 2.179 148 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 148 I C 2.579 178.931 176.117 0.392 0.000 1.088 148 I CA 1.179 62.608 61.300 0.215 0.000 1.357 148 I CB -0.482 37.644 38.000 0.210 0.000 1.051 148 I HN 0.221 nan 8.210 nan 0.000 0.409 149 A N 1.027 124.038 122.820 0.318 0.000 1.892 149 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 149 A C 2.297 180.121 177.584 0.400 0.000 1.188 149 A CA 1.595 53.832 52.037 0.334 0.000 0.631 149 A CB -1.001 18.102 19.000 0.171 0.000 0.822 149 A HN 0.414 nan 8.150 nan 0.000 0.447 150 L N 0.095 121.507 121.223 0.315 0.000 2.131 150 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 150 L C 2.796 179.880 176.870 0.357 0.000 1.092 150 L CA 1.694 56.701 54.840 0.278 0.000 0.759 150 L CB -0.959 41.238 42.059 0.231 0.000 0.903 150 L HN 0.689 nan 8.230 nan 0.000 0.435 151 T N -4.059 110.734 114.554 0.399 0.000 3.098 151 T HA -0.185 4.165 4.350 -0.001 0.000 0.266 151 T C 1.166 175.946 174.700 0.135 0.000 1.145 151 T CA 0.871 63.097 62.100 0.209 0.000 1.092 151 T CB -0.397 68.371 68.868 -0.167 0.000 0.908 151 T HN 0.317 nan 8.240 nan 0.000 0.526 152 Y N -0.650 119.838 120.300 0.312 0.000 2.458 152 Y HA 0.562 5.111 4.550 -0.001 0.000 0.256 152 Y C 1.879 177.864 175.900 0.143 0.000 1.159 152 Y CA -0.535 57.746 58.100 0.302 0.000 1.261 152 Y CB 0.749 39.320 38.460 0.186 0.000 1.119 152 Y HN 0.175 nan 8.280 nan 0.000 0.524 153 V N -1.097 118.945 119.914 0.213 0.000 3.332 153 V HA 0.188 4.308 4.120 -0.001 0.000 0.263 153 V C 0.124 176.176 176.094 -0.069 0.000 1.562 153 V CA 0.062 62.395 62.300 0.056 0.000 1.040 153 V CB 0.713 32.563 31.823 0.045 0.000 0.857 153 V HN -0.020 nan 8.190 nan 0.000 0.428 154 L N 0.492 121.666 121.223 -0.081 0.000 2.358 154 L HA 0.493 4.833 4.340 -0.001 0.000 0.268 154 L C 0.380 177.220 176.870 -0.051 0.000 1.032 154 L CA -0.378 54.344 54.840 -0.196 0.000 0.805 154 L CB 1.412 43.158 42.059 -0.521 0.000 1.253 154 L HN 0.120 nan 8.230 nan 0.000 0.452 155 E N 1.152 121.316 120.200 -0.060 0.000 2.366 155 E HA -0.025 4.324 4.350 -0.001 0.000 0.266 155 E C -0.403 176.266 176.600 0.115 0.000 1.015 155 E CA -0.011 56.399 56.400 0.017 0.000 0.906 155 E CB 0.312 30.008 29.700 -0.007 0.000 0.979 155 E HN 0.462 nan 8.360 nan 0.000 0.443 156 N N 4.536 123.301 118.700 0.108 0.000 2.971 156 N HA 0.004 4.743 4.740 -0.001 0.000 0.294 156 N C -1.218 174.317 175.510 0.041 0.000 1.210 156 N CA -0.035 53.075 53.050 0.101 0.000 1.157 156 N CB 0.223 38.690 38.487 -0.034 0.000 1.450 156 N HN 0.365 nan 8.380 nan 0.000 0.527 157 D N -0.765 119.690 120.400 0.090 0.000 2.757 157 D HA 0.188 4.827 4.640 -0.001 0.000 0.249 157 D C 0.885 177.194 176.300 0.014 0.000 1.168 157 D CA -0.613 53.402 54.000 0.024 0.000 0.870 157 D CB 1.332 42.145 40.800 0.021 0.000 1.411 157 D HN -0.078 nan 8.370 nan 0.000 0.525 158 T N 2.077 116.597 114.554 -0.057 0.000 2.653 158 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 158 T C 1.789 176.436 174.700 -0.087 0.000 1.035 158 T CA 1.972 64.001 62.100 -0.118 0.000 1.154 158 T CB -0.261 68.525 68.868 -0.136 0.000 0.862 158 T HN 0.579 nan 8.240 nan 0.000 0.441 159 A N 0.808 123.596 122.820 -0.053 0.000 1.897 159 A HA 0.011 4.331 4.320 -0.001 0.000 0.215 159 A C 2.655 180.191 177.584 -0.080 0.000 1.181 159 A CA 1.640 53.633 52.037 -0.072 0.000 0.620 159 A CB -0.892 18.090 19.000 -0.030 0.000 0.821 159 A HN 0.478 nan 8.150 nan 0.000 0.443 160 V N -2.823 117.074 119.914 -0.028 0.000 2.591 160 V HA -0.065 4.055 4.120 -0.001 0.000 0.249 160 V C 2.079 178.144 176.094 -0.048 0.000 1.053 160 V CA 1.886 64.161 62.300 -0.041 0.000 1.068 160 V CB -0.734 31.066 31.823 -0.039 0.000 0.689 160 V HN 0.349 nan 8.190 nan 0.000 0.462 161 F N 2.096 121.969 119.950 -0.128 0.000 2.113 161 F HA -0.050 4.476 4.527 -0.001 0.000 0.297 161 F C 2.596 178.285 175.800 -0.185 0.000 1.103 161 F CA 2.447 60.371 58.000 -0.127 0.000 1.248 161 F CB -0.725 38.191 39.000 -0.139 0.000 0.999 161 F HN 0.161 nan 8.300 nan 0.000 0.475 162 T N -0.241 114.270 114.554 -0.071 0.000 2.684 162 T HA -0.283 4.067 4.350 -0.001 0.000 0.267 162 T C 1.973 176.313 174.700 -0.600 0.000 1.036 162 T CA 1.845 63.711 62.100 -0.390 0.000 1.148 162 T CB -0.331 68.170 68.868 -0.612 0.000 0.863 162 T HN 0.113 nan 8.240 nan 0.000 0.436 163 R N 0.958 121.208 120.500 -0.418 0.000 2.081 163 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 163 R C 2.430 178.718 176.300 -0.020 0.000 1.131 163 R CA 1.368 57.346 56.100 -0.203 0.000 0.960 163 R CB -0.464 29.811 30.300 -0.043 0.000 0.856 163 R HN 0.171 nan 8.270 nan 0.000 0.436 164 Q N 0.524 120.298 119.800 -0.043 0.000 2.050 164 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 164 Q C 2.218 178.257 176.000 0.066 0.000 0.980 164 Q CA 1.763 57.570 55.803 0.007 0.000 0.840 164 Q CB -0.347 28.346 28.738 -0.075 0.000 0.898 164 Q HN 0.434 nan 8.270 nan 0.000 0.424 165 L N -1.356 119.924 121.223 0.094 0.000 2.083 165 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 165 L C 2.222 179.286 176.870 0.323 0.000 1.083 165 L CA 0.870 55.852 54.840 0.236 0.000 0.752 165 L CB -0.538 41.736 42.059 0.357 0.000 0.899 165 L HN 0.290 nan 8.230 nan 0.000 0.433 166 W N 0.957 122.332 121.300 0.125 0.000 2.374 166 W HA -0.148 4.512 4.660 -0.001 0.000 0.288 166 W C 2.492 179.000 176.519 -0.019 0.000 1.218 166 W CA 0.883 58.215 57.345 -0.020 0.000 1.245 166 W CB -0.657 28.786 29.460 -0.028 0.000 1.126 166 W HN 0.288 nan 8.180 nan 0.000 0.545 167 E N -1.243 119.099 120.200 0.237 0.000 2.208 167 E HA -0.050 4.300 4.350 -0.001 0.000 0.193 167 E C 2.351 178.994 176.600 0.072 0.000 0.988 167 E CA 0.966 57.442 56.400 0.128 0.000 0.828 167 E CB -0.582 29.177 29.700 0.099 0.000 0.763 167 E HN 0.190 nan 8.360 nan 0.000 0.478 168 G N 0.126 108.974 108.800 0.079 0.000 2.776 168 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.209 168 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.209 168 G C 0.272 175.196 174.900 0.040 0.000 1.145 168 G CA 0.123 45.244 45.100 0.035 0.000 0.791 168 G HN 0.020 nan 8.290 nan 0.000 0.530 169 S N -1.884 113.845 115.700 0.048 0.000 2.584 169 S HA 0.242 4.711 4.470 -0.001 0.000 0.282 169 S C 0.876 175.466 174.600 -0.017 0.000 1.138 169 S CA -0.509 57.705 58.200 0.022 0.000 0.987 169 S CB 1.003 64.230 63.200 0.044 0.000 1.137 169 S HN 0.090 nan 8.310 nan 0.000 0.457 170 T N 2.495 117.028 114.554 -0.035 0.000 2.680 170 T HA -0.244 4.105 4.350 -0.001 0.000 0.268 170 T C 1.868 176.475 174.700 -0.155 0.000 1.033 170 T CA 2.182 64.235 62.100 -0.078 0.000 1.152 170 T CB -0.310 68.521 68.868 -0.062 0.000 0.859 170 T HN 0.862 nan 8.240 nan 0.000 0.452 171 E N 0.392 120.498 120.200 -0.157 0.000 2.409 171 E HA -0.107 4.243 4.350 -0.001 0.000 0.198 171 E C 2.094 178.509 176.600 -0.308 0.000 1.024 171 E CA 0.959 57.215 56.400 -0.240 0.000 0.861 171 E CB -0.790 28.820 29.700 -0.152 0.000 0.788 171 E HN 0.513 nan 8.360 nan 0.000 0.521 172 C N 1.219 120.347 119.300 -0.286 0.000 2.413 172 C HA -0.109 4.351 4.460 -0.001 0.000 0.276 172 C C 2.477 176.955 174.990 -0.853 0.000 1.248 172 C CA 0.399 59.075 59.018 -0.569 0.000 1.742 172 C CB -1.085 26.468 27.740 -0.312 0.000 2.017 172 C HN 0.551 nan 8.230 nan 0.000 0.481 173 L N 1.221 121.997 121.223 -0.745 0.000 2.042 173 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 173 L C 2.432 178.939 176.870 -0.606 0.000 1.076 173 L CA 2.118 56.330 54.840 -1.047 0.000 0.749 173 L CB -1.108 40.370 42.059 -0.970 0.000 0.893 173 L HN 0.247 nan 8.230 nan 0.000 0.432 174 V N -0.951 118.667 119.914 -0.494 0.000 2.427 174 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 174 V C 2.663 178.614 176.094 -0.238 0.000 1.051 174 V CA 1.315 63.391 62.300 -0.373 0.000 1.048 174 V CB -0.404 31.078 31.823 -0.568 0.000 0.666 174 V HN 0.269 nan 8.190 nan 0.000 0.456 175 V N -0.047 119.715 119.914 -0.254 0.000 2.488 175 V HA -0.050 4.069 4.120 -0.001 0.000 0.246 175 V C 1.083 177.238 176.094 0.102 0.000 1.046 175 V CA 1.518 63.787 62.300 -0.052 0.000 1.053 175 V CB -0.515 31.325 31.823 0.029 0.000 0.679 175 V HN 0.716 nan 8.190 nan 0.000 0.458 176 F N -1.023 118.988 119.950 0.102 0.000 2.622 176 F HA 0.545 5.072 4.527 -0.001 0.000 0.338 176 F C -1.953 174.034 175.800 0.312 0.000 1.334 176 F CA -2.701 55.410 58.000 0.185 0.000 1.179 176 F CB 0.099 39.211 39.000 0.187 0.000 1.471 176 F HN -0.056 nan 8.300 nan 0.000 0.576 177 P HA -0.126 nan 4.420 nan 0.000 0.223 177 P C 0.389 177.933 177.300 0.406 0.000 1.151 177 P CA 1.237 64.433 63.100 0.160 0.000 0.787 177 P CB 0.380 32.086 31.700 0.009 0.000 0.788 178 D N -0.280 120.341 120.400 0.368 0.000 2.349 178 D HA 0.159 4.798 4.640 -0.001 0.000 0.224 178 D C 1.447 178.049 176.300 0.503 0.000 1.029 178 D CA 0.854 55.065 54.000 0.351 0.000 0.879 178 D CB -0.133 40.790 40.800 0.206 0.000 0.906 178 D HN 0.168 nan 8.370 nan 0.000 0.528 179 G N 0.514 109.666 108.800 0.586 0.000 2.750 179 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.228 179 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.228 179 G C -0.366 174.618 174.900 0.140 0.000 1.367 179 G CA -0.206 45.117 45.100 0.372 0.000 0.871 179 G HN 0.571 nan 8.290 nan 0.000 0.560 180 V N 0.260 120.067 119.914 -0.180 0.000 2.487 180 V HA 0.853 4.972 4.120 -0.001 0.000 0.298 180 V C 0.743 176.476 176.094 -0.602 0.000 1.028 180 V CA 0.704 62.784 62.300 -0.366 0.000 0.860 180 V CB 1.293 32.889 31.823 -0.379 0.000 0.991 180 V HN 2.301 nan 8.190 nan 0.000 0.427 181 G N 6.692 115.027 108.800 -0.776 0.000 2.415 181 G HA2 0.581 4.540 3.960 -0.001 0.000 0.269 181 G HA3 0.581 4.540 3.960 -0.001 0.000 0.269 181 G C -0.497 174.180 174.900 -0.373 0.000 1.209 181 G CA -0.636 44.064 45.100 -0.666 0.000 0.835 181 G HN 0.801 nan 8.290 nan 0.000 0.534 182 I N 1.835 122.225 120.570 -0.300 0.000 2.404 182 I HA 0.376 4.545 4.170 -0.001 0.000 0.293 182 I C 0.128 176.135 176.117 -0.183 0.000 0.992 182 I CA -0.682 60.451 61.300 -0.278 0.000 1.149 182 I CB 1.283 39.101 38.000 -0.304 0.000 1.315 182 I HN 0.220 nan 8.210 nan 0.000 0.446 183 L N 6.524 127.646 121.223 -0.167 0.000 2.416 183 L HA 0.489 4.828 4.340 -0.001 0.000 0.262 183 L C -1.972 174.790 176.870 -0.180 0.000 1.093 183 L CA -1.667 53.071 54.840 -0.170 0.000 0.801 183 L CB 1.232 43.157 42.059 -0.224 0.000 1.191 183 L HN 0.362 nan 8.230 nan 0.000 0.459 184 P HA -0.072 nan 4.420 nan 0.000 0.272 184 P C -0.949 176.287 177.300 -0.107 0.000 1.230 184 P CA -0.455 62.591 63.100 -0.091 0.000 0.788 184 P CB 0.382 32.055 31.700 -0.045 0.000 0.949 185 W N 3.279 124.459 121.300 -0.200 0.000 2.257 185 W HA 0.184 4.843 4.660 -0.001 0.000 0.337 185 W C -0.546 175.865 176.519 -0.179 0.000 1.321 185 W CA 0.561 57.801 57.345 -0.174 0.000 1.267 185 W CB 0.090 29.567 29.460 0.028 0.000 1.187 185 W HN 0.231 nan 8.180 nan 0.000 0.565 186 M N 5.234 124.172 119.600 -1.103 0.000 2.631 186 M HA 0.270 4.749 4.480 -0.001 0.000 0.288 186 M C -0.771 174.542 176.300 -1.644 0.000 1.260 186 M CA -1.387 53.294 55.300 -1.032 0.000 0.842 186 M CB 1.603 33.777 32.600 -0.710 0.000 1.743 186 M HN -0.057 nan 8.290 nan 0.000 0.461 187 V N 3.818 123.174 119.914 -0.931 0.000 2.529 187 V HA 0.143 4.263 4.120 -0.001 0.000 0.292 187 V C -1.851 173.924 176.094 -0.532 0.000 1.028 187 V CA -0.700 61.233 62.300 -0.612 0.000 1.074 187 V CB 0.016 31.742 31.823 -0.163 0.000 0.958 187 V HN 0.603 nan 8.190 nan 0.000 0.481 188 P HA 0.282 nan 4.420 nan 0.000 0.276 188 P C 0.639 177.894 177.300 -0.074 0.000 1.252 188 P CA 0.535 63.495 63.100 -0.234 0.000 0.802 188 P CB 1.037 32.815 31.700 0.129 0.000 1.035 189 G N -0.349 108.453 108.800 0.003 0.000 2.143 189 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.248 189 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.248 189 G C 0.245 175.136 174.900 -0.014 0.000 0.991 189 G CA 0.514 45.640 45.100 0.044 0.000 0.689 189 G HN 0.940 nan 8.290 nan 0.000 0.522 190 T N -3.621 110.887 114.554 -0.078 0.000 2.949 190 T HA 0.640 4.990 4.350 -0.001 0.000 0.287 190 T C 0.712 175.365 174.700 -0.079 0.000 1.034 190 T CA 0.285 62.336 62.100 -0.082 0.000 1.018 190 T CB 1.882 70.676 68.868 -0.123 0.000 1.135 190 T HN -0.116 nan 8.240 nan 0.000 0.532 191 D N 0.062 120.424 120.400 -0.062 0.000 2.183 191 D HA 0.006 4.646 4.640 -0.001 0.000 0.203 191 D C 1.761 178.009 176.300 -0.086 0.000 0.969 191 D CA 0.895 54.863 54.000 -0.053 0.000 0.842 191 D CB 0.050 40.830 40.800 -0.033 0.000 0.957 191 D HN 0.669 nan 8.370 nan 0.000 0.484 192 E N 0.526 120.659 120.200 -0.111 0.000 2.051 192 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 192 E C 2.012 178.492 176.600 -0.200 0.000 0.991 192 E CA 0.455 56.773 56.400 -0.137 0.000 0.799 192 E CB -0.199 29.419 29.700 -0.136 0.000 0.748 192 E HN 0.315 nan 8.360 nan 0.000 0.449 193 I N 0.304 120.704 120.570 -0.284 0.000 2.394 193 I HA -0.140 4.029 4.170 -0.001 0.000 0.251 193 I C 2.001 177.944 176.117 -0.291 0.000 1.136 193 I CA 1.192 62.227 61.300 -0.442 0.000 1.425 193 I CB -0.244 37.307 38.000 -0.748 0.000 1.079 193 I HN 0.199 nan 8.210 nan 0.000 0.425 194 G N -0.161 108.537 108.800 -0.171 0.000 2.433 194 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.216 194 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.216 194 G C 1.466 176.307 174.900 -0.098 0.000 1.186 194 G CA 0.724 45.765 45.100 -0.098 0.000 0.779 194 G HN 0.346 nan 8.290 nan 0.000 0.543 195 Q N 0.209 119.956 119.800 -0.090 0.000 2.061 195 Q HA 0.030 4.369 4.340 -0.001 0.000 0.204 195 Q C 2.886 178.832 176.000 -0.089 0.000 0.984 195 Q CA 1.973 57.733 55.803 -0.072 0.000 0.846 195 Q CB -0.449 28.250 28.738 -0.065 0.000 0.902 195 Q HN 0.446 nan 8.270 nan 0.000 0.421 196 A N -0.769 121.975 122.820 -0.128 0.000 1.933 196 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 196 A C 2.234 179.751 177.584 -0.113 0.000 1.175 196 A CA 1.933 53.892 52.037 -0.130 0.000 0.628 196 A CB -0.913 17.976 19.000 -0.186 0.000 0.814 196 A HN 0.423 nan 8.150 nan 0.000 0.444 197 T N 0.254 114.729 114.554 -0.131 0.000 2.737 197 T HA -0.002 4.347 4.350 -0.001 0.000 0.265 197 T C 2.242 176.870 174.700 -0.120 0.000 1.038 197 T CA 1.537 63.559 62.100 -0.129 0.000 1.144 197 T CB -0.449 68.276 68.868 -0.237 0.000 0.866 197 T HN 0.593 nan 8.240 nan 0.000 0.434 198 A N 1.193 123.952 122.820 -0.102 0.000 1.933 198 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 198 A C 2.327 179.889 177.584 -0.037 0.000 1.175 198 A CA 1.363 53.364 52.037 -0.059 0.000 0.628 198 A CB -0.609 18.373 19.000 -0.030 0.000 0.814 198 A HN 0.415 nan 8.150 nan 0.000 0.444 199 Q N -0.739 119.037 119.800 -0.039 0.000 2.050 199 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 199 Q C 1.869 177.862 176.000 -0.012 0.000 0.980 199 Q CA 1.486 57.273 55.803 -0.026 0.000 0.840 199 Q CB -0.165 28.552 28.738 -0.035 0.000 0.898 199 Q HN 0.652 nan 8.270 nan 0.000 0.424 200 E N -0.129 120.069 120.200 -0.003 0.000 2.204 200 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 200 E C 1.811 178.463 176.600 0.086 0.000 0.989 200 E CA 0.551 56.994 56.400 0.072 0.000 0.824 200 E CB 0.005 29.732 29.700 0.046 0.000 0.756 200 E HN 0.343 nan 8.360 nan 0.000 0.477 201 M N 0.468 120.076 119.600 0.013 0.000 2.549 201 M HA -0.105 4.375 4.480 -0.001 0.000 0.260 201 M C 1.720 178.014 176.300 -0.010 0.000 1.076 201 M CA 1.121 56.424 55.300 0.005 0.000 1.090 201 M CB -0.532 32.054 32.600 -0.023 0.000 1.418 201 M HN 0.104 nan 8.290 nan 0.000 0.486 202 Q N -0.359 119.425 119.800 -0.027 0.000 2.297 202 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 202 Q C 1.356 177.298 176.000 -0.096 0.000 0.962 202 Q CA 0.970 56.748 55.803 -0.042 0.000 0.879 202 Q CB 0.138 28.854 28.738 -0.037 0.000 0.947 202 Q HN 0.473 nan 8.270 nan 0.000 0.462 203 K N -1.078 119.207 120.400 -0.192 0.000 2.412 203 K HA 0.168 4.487 4.320 -0.001 0.000 0.202 203 K C -0.470 175.766 176.600 -0.606 0.000 1.102 203 K CA 0.105 56.140 56.287 -0.422 0.000 1.027 203 K CB 0.879 33.016 32.500 -0.604 0.000 0.931 203 K HN 0.151 nan 8.250 nan 0.000 0.557 204 H N -1.704 117.373 119.070 0.013 0.000 2.928 204 H HA 0.150 4.705 4.556 -0.001 0.000 0.371 204 H C 0.332 175.666 175.328 0.010 0.000 1.186 204 H CA -0.700 55.361 56.048 0.022 0.000 1.134 204 H CB 1.938 31.695 29.762 -0.008 0.000 1.824 204 H HN -0.079 nan 8.280 nan 0.000 0.554 205 S N 0.660 116.454 115.700 0.157 0.000 2.535 205 S HA 0.189 4.659 4.470 -0.001 0.000 0.214 205 S C -0.021 174.590 174.600 0.018 0.000 0.980 205 S CA -0.005 58.243 58.200 0.079 0.000 0.907 205 S CB 0.325 63.582 63.200 0.095 0.000 0.790 205 S HN 0.189 nan 8.310 nan 0.000 0.510 206 L N 2.166 123.378 121.223 -0.018 0.000 2.362 206 L HA 0.691 5.031 4.340 -0.001 0.000 0.275 206 L C -1.040 175.735 176.870 -0.158 0.000 0.998 206 L CA -0.954 53.801 54.840 -0.140 0.000 0.820 206 L CB 1.898 43.780 42.059 -0.295 0.000 1.270 206 L HN 0.084 nan 8.230 nan 0.000 0.415 207 V N 5.040 124.852 119.914 -0.170 0.000 2.623 207 V HA 0.499 4.618 4.120 -0.001 0.000 0.304 207 V C -0.212 175.750 176.094 -0.221 0.000 1.054 207 V CA -0.667 61.522 62.300 -0.185 0.000 0.882 207 V CB 2.281 34.020 31.823 -0.140 0.000 1.002 207 V HN 0.514 nan 8.190 nan 0.000 0.424 208 L N 3.402 124.474 121.223 -0.253 0.000 2.343 208 L HA 0.536 4.875 4.340 -0.001 0.000 0.275 208 L C -1.202 175.661 176.870 -0.011 0.000 1.056 208 L CA -0.387 54.301 54.840 -0.253 0.000 0.804 208 L CB 1.739 43.502 42.059 -0.493 0.000 1.203 208 L HN 0.592 nan 8.230 nan 0.000 0.440 209 W N 3.365 124.500 121.300 -0.274 0.000 2.338 209 W HA 0.394 5.054 4.660 -0.001 0.000 0.315 209 W C -2.205 174.156 176.519 -0.264 0.000 1.005 209 W CA -3.094 54.076 57.345 -0.291 0.000 1.380 209 W CB 0.530 29.800 29.460 -0.317 0.000 1.235 209 W HN 0.152 nan 8.180 nan 0.000 0.409 210 P HA -0.067 nan 4.420 nan 0.000 0.264 210 P C 0.078 177.119 177.300 -0.431 0.000 1.179 210 P CA 0.749 63.470 63.100 -0.630 0.000 0.763 210 P CB 0.137 31.183 31.700 -1.091 0.000 0.806 211 F N -1.773 118.147 119.950 -0.050 0.000 3.069 211 F HA -0.317 4.209 4.527 -0.001 0.000 0.285 211 F C 1.077 177.030 175.800 0.255 0.000 0.827 211 F CA 0.952 58.976 58.000 0.040 0.000 1.108 211 F CB -2.150 36.869 39.000 0.031 0.000 1.252 211 F HN 0.615 nan 8.300 nan 0.000 0.483 212 H N -1.575 117.611 119.070 0.194 0.000 1.997 212 H HA 0.559 5.115 4.556 -0.001 0.000 0.148 212 H C 1.236 176.562 175.328 -0.004 0.000 1.058 212 H CA 0.410 56.533 56.048 0.124 0.000 1.092 212 H CB 1.287 31.211 29.762 0.270 0.000 0.873 212 H HN 0.220 nan 8.280 nan 0.000 0.301 213 G N 0.762 109.730 108.800 0.280 0.000 2.392 213 G HA2 0.342 4.301 3.960 -0.001 0.000 0.260 213 G HA3 0.342 4.301 3.960 -0.001 0.000 0.260 213 G C -1.964 172.901 174.900 -0.059 0.000 1.226 213 G CA 0.064 45.230 45.100 0.110 0.000 0.913 213 G HN 0.394 nan 8.290 nan 0.000 0.483 214 V N -0.732 119.086 119.914 -0.160 0.000 3.102 214 V HA 0.926 5.045 4.120 -0.001 0.000 0.312 214 V C -1.657 174.293 176.094 -0.241 0.000 1.135 214 V CA -1.000 61.158 62.300 -0.237 0.000 1.022 214 V CB 2.007 33.641 31.823 -0.314 0.000 1.056 214 V HN 0.721 nan 8.190 nan 0.000 0.436 215 F N 2.027 121.723 119.950 -0.424 0.000 2.556 215 F HA 0.866 5.392 4.527 -0.001 0.000 0.314 215 F C 0.522 176.152 175.800 -0.284 0.000 1.106 215 F CA -0.058 57.706 58.000 -0.394 0.000 0.911 215 F CB 2.418 41.096 39.000 -0.536 0.000 1.190 215 F HN 0.701 nan 8.300 nan 0.000 0.448 216 G N 0.776 109.524 108.800 -0.087 0.000 2.574 216 G HA2 0.568 4.527 3.960 -0.001 0.000 0.299 216 G HA3 0.568 4.527 3.960 -0.001 0.000 0.299 216 G C -1.734 173.154 174.900 -0.021 0.000 1.298 216 G CA -0.779 44.282 45.100 -0.065 0.000 0.952 216 G HN 0.608 nan 8.290 nan 0.000 0.477 217 S N -1.191 114.510 115.700 0.002 0.000 2.568 217 S HA 0.935 5.404 4.470 -0.001 0.000 0.293 217 S C -0.023 174.611 174.600 0.056 0.000 1.089 217 S CA 0.180 58.389 58.200 0.015 0.000 0.945 217 S CB 1.740 64.941 63.200 0.001 0.000 1.077 217 S HN 1.835 nan 8.310 nan 0.000 0.485 218 G N 2.184 111.032 108.800 0.081 0.000 2.506 218 G HA2 0.483 4.443 3.960 -0.001 0.000 0.292 218 G HA3 0.483 4.443 3.960 -0.001 0.000 0.292 218 G C -2.911 172.058 174.900 0.114 0.000 1.425 218 G CA -0.828 44.331 45.100 0.098 0.000 0.788 218 G HN 0.405 nan 8.290 nan 0.000 0.490 219 P HA 0.072 nan 4.420 nan 0.000 0.217 219 P C 1.030 178.400 177.300 0.117 0.000 1.151 219 P CA 1.670 64.830 63.100 0.099 0.000 0.828 219 P CB 0.161 31.905 31.700 0.074 0.000 0.788 220 T N -4.832 109.796 114.554 0.124 0.000 2.864 220 T HA 0.370 4.720 4.350 -0.001 0.000 0.289 220 T C 0.799 175.605 174.700 0.176 0.000 1.082 220 T CA -0.820 61.367 62.100 0.146 0.000 1.009 220 T CB 0.676 69.606 68.868 0.102 0.000 1.234 220 T HN -0.305 nan 8.240 nan 0.000 0.526 221 L N 0.882 122.227 121.223 0.203 0.000 2.042 221 L HA 0.011 4.351 4.340 -0.001 0.000 0.210 221 L C 2.167 179.158 176.870 0.201 0.000 1.076 221 L CA 1.870 56.835 54.840 0.208 0.000 0.749 221 L CB -1.419 40.763 42.059 0.204 0.000 0.893 221 L HN 0.751 nan 8.230 nan 0.000 0.432 222 D N -0.699 119.793 120.400 0.153 0.000 2.117 222 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 222 D C 2.121 178.539 176.300 0.196 0.000 0.987 222 D CA 0.975 55.061 54.000 0.143 0.000 0.829 222 D CB 0.110 40.960 40.800 0.083 0.000 0.961 222 D HN 0.419 nan 8.370 nan 0.000 0.460 223 E N 0.175 120.471 120.200 0.160 0.000 2.107 223 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 223 E C 2.089 178.794 176.600 0.175 0.000 0.982 223 E CA 0.917 57.410 56.400 0.155 0.000 0.809 223 E CB -0.455 29.317 29.700 0.120 0.000 0.756 223 E HN 0.263 nan 8.360 nan 0.000 0.459 224 T N 1.651 116.313 114.554 0.179 0.000 2.708 224 T HA -0.160 4.190 4.350 -0.001 0.000 0.266 224 T C 1.639 176.456 174.700 0.195 0.000 1.037 224 T CA 1.217 63.413 62.100 0.160 0.000 1.146 224 T CB -0.532 68.430 68.868 0.157 0.000 0.865 224 T HN 0.168 nan 8.240 nan 0.000 0.435 225 F N 1.965 121.989 119.950 0.124 0.000 2.095 225 F HA -0.026 4.500 4.527 -0.001 0.000 0.298 225 F C 2.473 178.377 175.800 0.172 0.000 1.104 225 F CA 1.429 59.529 58.000 0.167 0.000 1.232 225 F CB -0.651 38.447 39.000 0.163 0.000 0.987 225 F HN 0.200 nan 8.300 nan 0.000 0.475 226 G N 0.409 109.471 108.800 0.437 0.000 2.450 226 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.220 226 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.220 226 G C 1.510 176.517 174.900 0.179 0.000 1.130 226 G CA 0.994 46.280 45.100 0.310 0.000 0.760 226 G HN 0.445 nan 8.290 nan 0.000 0.557 227 L N 0.590 121.895 121.223 0.137 0.000 2.027 227 L HA 0.127 4.466 4.340 -0.001 0.000 0.206 227 L C 2.632 179.503 176.870 0.001 0.000 1.074 227 L CA 1.386 56.290 54.840 0.105 0.000 0.745 227 L CB -0.419 41.692 42.059 0.086 0.000 0.898 227 L HN 0.239 nan 8.230 nan 0.000 0.433 228 I N -0.233 120.276 120.570 -0.101 0.000 2.226 228 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 228 I C 2.163 178.122 176.117 -0.262 0.000 1.100 228 I CA 1.548 62.684 61.300 -0.273 0.000 1.374 228 I CB -0.491 37.270 38.000 -0.399 0.000 1.057 228 I HN 0.354 nan 8.210 nan 0.000 0.413 229 D N 0.548 120.879 120.400 -0.115 0.000 2.144 229 D HA -0.159 4.481 4.640 -0.001 0.000 0.199 229 D C 2.097 178.463 176.300 0.109 0.000 0.984 229 D CA 1.493 55.557 54.000 0.106 0.000 0.834 229 D CB 0.056 41.012 40.800 0.260 0.000 0.955 229 D HN 0.182 nan 8.370 nan 0.000 0.465 230 T N -0.328 114.301 114.554 0.125 0.000 2.708 230 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 230 T C 1.955 176.783 174.700 0.213 0.000 1.037 230 T CA 1.634 63.847 62.100 0.188 0.000 1.146 230 T CB -0.529 68.497 68.868 0.264 0.000 0.865 230 T HN 0.239 nan 8.240 nan 0.000 0.435 231 A N 1.450 124.348 122.820 0.129 0.000 1.908 231 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 231 A C 2.193 179.766 177.584 -0.018 0.000 1.181 231 A CA 2.081 54.115 52.037 -0.004 0.000 0.627 231 A CB -0.587 18.189 19.000 -0.373 0.000 0.818 231 A HN 0.504 nan 8.150 nan 0.000 0.445 232 E N 0.019 120.160 120.200 -0.098 0.000 2.208 232 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 232 E C 1.887 178.516 176.600 0.047 0.000 0.988 232 E CA 1.564 57.907 56.400 -0.095 0.000 0.828 232 E CB -0.123 29.400 29.700 -0.296 0.000 0.763 232 E HN 0.428 nan 8.360 nan 0.000 0.478 233 K N 0.012 120.470 120.400 0.097 0.000 2.097 233 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 233 K C 2.160 178.812 176.600 0.086 0.000 1.050 233 K CA 1.571 57.924 56.287 0.110 0.000 0.938 233 K CB -0.856 31.715 32.500 0.119 0.000 0.718 233 K HN 0.091 nan 8.250 nan 0.000 0.442 234 S N -0.433 115.330 115.700 0.106 0.000 2.355 234 S HA -0.061 4.408 4.470 -0.001 0.000 0.222 234 S C 1.948 176.588 174.600 0.067 0.000 1.031 234 S CA 1.287 59.549 58.200 0.102 0.000 0.993 234 S CB -0.583 62.728 63.200 0.185 0.000 0.859 234 S HN 0.461 nan 8.310 nan 0.000 0.453 235 A N 1.024 123.890 122.820 0.076 0.000 1.908 235 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 235 A C 2.160 179.770 177.584 0.044 0.000 1.181 235 A CA 1.997 54.074 52.037 0.066 0.000 0.627 235 A CB -1.060 17.988 19.000 0.079 0.000 0.818 235 A HN 0.739 nan 8.150 nan 0.000 0.445 236 Q N -0.271 119.559 119.800 0.050 0.000 2.096 236 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 236 Q C 1.957 177.963 176.000 0.010 0.000 0.982 236 Q CA 2.114 57.945 55.803 0.046 0.000 0.850 236 Q CB -0.249 28.532 28.738 0.071 0.000 0.901 236 Q HN 0.428 nan 8.270 nan 0.000 0.422 237 V N 1.037 120.949 119.914 -0.003 0.000 2.295 237 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 237 V C 2.373 178.392 176.094 -0.125 0.000 1.049 237 V CA 1.666 63.941 62.300 -0.043 0.000 1.024 237 V CB -0.571 31.234 31.823 -0.030 0.000 0.648 237 V HN 0.398 nan 8.190 nan 0.000 0.447 238 L N -0.348 120.779 121.223 -0.160 0.000 2.012 238 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 238 L C 2.490 179.131 176.870 -0.381 0.000 1.073 238 L CA 1.247 55.839 54.840 -0.413 0.000 0.748 238 L CB -0.848 41.031 42.059 -0.301 0.000 0.891 238 L HN 0.194 nan 8.230 nan 0.000 0.431 239 V N -0.052 119.812 119.914 -0.084 0.000 2.469 239 V HA -0.296 3.823 4.120 -0.001 0.000 0.251 239 V C 2.477 178.567 176.094 -0.006 0.000 1.064 239 V CA 1.793 64.111 62.300 0.030 0.000 1.066 239 V CB -0.551 31.315 31.823 0.071 0.000 0.667 239 V HN 0.432 nan 8.190 nan 0.000 0.461 240 K N -0.513 119.859 120.400 -0.048 0.000 2.062 240 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 240 K C 2.048 178.613 176.600 -0.057 0.000 1.051 240 K CA 1.134 57.401 56.287 -0.032 0.000 0.941 240 K CB -0.295 32.188 32.500 -0.027 0.000 0.719 240 K HN 0.318 nan 8.250 nan 0.000 0.440 241 V N 0.741 120.562 119.914 -0.155 0.000 2.295 241 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 241 V C 1.903 177.945 176.094 -0.087 0.000 1.049 241 V CA 1.678 63.875 62.300 -0.172 0.000 1.024 241 V CB -0.633 31.015 31.823 -0.292 0.000 0.648 241 V HN 0.302 nan 8.190 nan 0.000 0.447 242 Y N 0.330 120.630 120.300 -0.000 0.000 2.224 242 Y HA -0.199 4.351 4.550 -0.001 0.000 0.289 242 Y C 2.779 178.680 175.900 0.001 0.000 1.146 242 Y CA 1.001 59.099 58.100 -0.003 0.000 1.182 242 Y CB -0.330 38.126 38.460 -0.008 0.000 0.983 242 Y HN 0.197 nan 8.280 nan 0.000 0.524 243 S N -0.092 115.691 115.700 0.139 0.000 2.474 243 S HA -0.119 4.351 4.470 -0.001 0.000 0.235 243 S C 1.512 176.145 174.600 0.055 0.000 0.997 243 S CA 0.982 59.230 58.200 0.080 0.000 0.949 243 S CB -0.215 63.017 63.200 0.053 0.000 0.766 243 S HN 0.443 nan 8.310 nan 0.000 0.517 244 M N 0.169 119.797 119.600 0.047 0.000 2.431 244 M HA 0.216 4.696 4.480 -0.001 0.000 0.237 244 M C 1.407 177.731 176.300 0.041 0.000 1.130 244 M CA 0.279 55.598 55.300 0.031 0.000 1.002 244 M CB 0.628 33.236 32.600 0.013 0.000 1.524 244 M HN 0.476 nan 8.290 nan 0.000 0.482 245 G N 0.095 108.935 108.800 0.067 0.000 2.211 245 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.201 245 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.201 245 G C 0.354 175.308 174.900 0.091 0.000 0.997 245 G CA -0.373 44.764 45.100 0.063 0.000 0.652 245 G HN 0.869 nan 8.290 nan 0.000 0.500 246 G N -0.756 108.121 108.800 0.129 0.000 2.497 246 G HA2 0.304 4.263 3.960 -0.001 0.000 0.686 246 G HA3 0.304 4.263 3.960 -0.001 0.000 0.686 246 G C -0.141 174.816 174.900 0.095 0.000 1.288 246 G CA -0.128 45.084 45.100 0.187 0.000 0.899 246 G HN 0.978 nan 8.290 nan 0.000 0.608 247 M N 1.053 120.715 119.600 0.104 0.000 2.303 247 M HA 0.192 4.672 4.480 -0.001 0.000 0.350 247 M C 1.637 177.962 176.300 0.042 0.000 1.518 247 M CA 0.561 55.889 55.300 0.048 0.000 1.070 247 M CB 0.869 33.503 32.600 0.056 0.000 1.910 247 M HN 0.706 nan 8.290 nan 0.000 0.458 248 K N 3.016 123.432 120.400 0.025 0.000 2.352 248 K HA 0.076 4.396 4.320 -0.001 0.000 0.194 248 K C 0.064 176.676 176.600 0.020 0.000 1.038 248 K CA 0.464 56.764 56.287 0.023 0.000 1.023 248 K CB 0.696 33.207 32.500 0.018 0.000 0.840 248 K HN 0.734 nan 8.250 nan 0.000 0.519 249 Q N -0.113 119.697 119.800 0.017 0.000 2.534 249 Q HA 0.374 4.713 4.340 -0.001 0.000 0.290 249 Q C -1.235 174.775 176.000 0.017 0.000 0.991 249 Q CA -0.753 55.060 55.803 0.017 0.000 0.783 249 Q CB 1.903 30.649 28.738 0.014 0.000 1.470 249 Q HN 0.017 nan 8.270 nan 0.000 0.406 250 T N -0.789 113.777 114.554 0.020 0.000 2.677 250 T HA 0.480 4.829 4.350 -0.001 0.000 0.305 250 T C -1.161 173.555 174.700 0.028 0.000 1.569 250 T CA -0.705 61.409 62.100 0.023 0.000 0.984 250 T CB 0.982 69.869 68.868 0.032 0.000 1.629 250 T HN 0.555 nan 8.240 nan 0.000 0.494 251 I N 3.615 124.206 120.570 0.034 0.000 2.517 251 I HA 0.251 4.421 4.170 -0.001 0.000 0.285 251 I C 1.228 177.373 176.117 0.047 0.000 1.106 251 I CA -0.171 61.150 61.300 0.034 0.000 1.402 251 I CB 0.925 38.947 38.000 0.035 0.000 1.399 251 I HN 0.678 nan 8.210 nan 0.000 0.535 252 S N 6.630 122.353 115.700 0.038 0.000 2.669 252 S HA 0.302 4.772 4.470 -0.001 0.000 0.270 252 S C 1.180 175.811 174.600 0.051 0.000 1.225 252 S CA -0.682 57.544 58.200 0.043 0.000 0.991 252 S CB 1.665 64.884 63.200 0.031 0.000 0.987 252 S HN 0.709 nan 8.310 nan 0.000 0.552 253 R N 0.480 121.015 120.500 0.058 0.000 2.091 253 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 253 R C 2.244 178.568 176.300 0.039 0.000 1.136 253 R CA 2.046 58.185 56.100 0.064 0.000 0.959 253 R CB -0.639 29.700 30.300 0.064 0.000 0.856 253 R HN 0.952 nan 8.270 nan 0.000 0.437 254 E N 0.332 120.549 120.200 0.029 0.000 2.058 254 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 254 E C 1.689 178.294 176.600 0.009 0.000 0.997 254 E CA 1.667 58.077 56.400 0.018 0.000 0.801 254 E CB 0.057 29.766 29.700 0.016 0.000 0.746 254 E HN 0.456 nan 8.360 nan 0.000 0.450 255 E N 0.338 120.544 120.200 0.010 0.000 2.077 255 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 255 E C 2.302 178.892 176.600 -0.017 0.000 0.989 255 E CA 1.029 57.430 56.400 0.001 0.000 0.800 255 E CB -0.081 29.623 29.700 0.006 0.000 0.746 255 E HN 0.309 nan 8.360 nan 0.000 0.452 256 L N 0.580 121.790 121.223 -0.022 0.000 2.042 256 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 256 L C 2.419 179.232 176.870 -0.096 0.000 1.076 256 L CA 1.033 55.823 54.840 -0.083 0.000 0.749 256 L CB -0.384 41.644 42.059 -0.052 0.000 0.893 256 L HN 0.168 nan 8.230 nan 0.000 0.432 257 I N -0.265 120.280 120.570 -0.042 0.000 2.252 257 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 257 I C 2.775 178.876 176.117 -0.027 0.000 1.102 257 I CA 1.169 62.449 61.300 -0.033 0.000 1.385 257 I CB -0.423 37.574 38.000 -0.005 0.000 1.064 257 I HN 0.181 nan 8.210 nan 0.000 0.414 258 A N 0.458 123.268 122.820 -0.016 0.000 1.933 258 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 258 A C 2.247 179.835 177.584 0.006 0.000 1.175 258 A CA 1.516 53.548 52.037 -0.007 0.000 0.628 258 A CB -0.759 18.239 19.000 -0.002 0.000 0.814 258 A HN 0.387 nan 8.150 nan 0.000 0.444 259 L N -0.005 121.222 121.223 0.007 0.000 2.017 259 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 259 L C 2.430 179.351 176.870 0.085 0.000 1.073 259 L CA 2.297 57.175 54.840 0.062 0.000 0.745 259 L CB -0.986 41.050 42.059 -0.038 0.000 0.894 259 L HN 0.297 nan 8.230 nan 0.000 0.432 260 G N -0.993 107.787 108.800 -0.033 0.000 2.422 260 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 260 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 260 G C 1.720 176.627 174.900 0.011 0.000 1.146 260 G CA 0.774 45.850 45.100 -0.041 0.000 0.769 260 G HN 0.355 nan 8.290 nan 0.000 0.547 261 K N -0.056 120.342 120.400 -0.004 0.000 2.001 261 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 261 K C 2.606 179.180 176.600 -0.043 0.000 1.048 261 K CA 1.247 57.523 56.287 -0.019 0.000 0.932 261 K CB -0.133 32.352 32.500 -0.025 0.000 0.715 261 K HN 0.157 nan 8.250 nan 0.000 0.437 262 R N 0.447 120.913 120.500 -0.056 0.000 2.152 262 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 262 R C 1.220 177.282 176.300 -0.397 0.000 1.117 262 R CA 1.490 57.453 56.100 -0.228 0.000 0.981 262 R CB -0.242 29.892 30.300 -0.278 0.000 0.870 262 R HN 0.084 nan 8.270 nan 0.000 0.451 263 F N -0.206 119.708 119.950 -0.060 0.000 2.641 263 F HA 0.375 4.901 4.527 -0.001 0.000 0.302 263 F C 1.187 176.959 175.800 -0.048 0.000 1.098 263 F CA 0.247 58.214 58.000 -0.055 0.000 1.318 263 F CB 0.621 39.578 39.000 -0.071 0.000 1.035 263 F HN 0.224 nan 8.300 nan 0.000 0.551 264 G N 1.630 110.455 108.800 0.042 0.000 2.338 264 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.296 264 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.296 264 G C -0.533 174.389 174.900 0.037 0.000 1.040 264 G CA 0.239 45.352 45.100 0.021 0.000 1.004 264 G HN 0.255 nan 8.290 nan 0.000 0.509 265 V N -0.057 119.875 119.914 0.031 0.000 2.789 265 V HA 0.852 4.971 4.120 -0.001 0.000 0.311 265 V C 0.326 176.414 176.094 -0.009 0.000 1.073 265 V CA 0.061 62.368 62.300 0.012 0.000 0.921 265 V CB 2.457 34.282 31.823 0.003 0.000 1.009 265 V HN 0.936 nan 8.190 nan 0.000 0.426 266 T N 5.707 120.264 114.554 0.006 0.000 2.821 266 T HA 0.583 4.933 4.350 -0.001 0.000 0.307 266 T C -2.615 172.104 174.700 0.032 0.000 1.034 266 T CA -1.746 60.362 62.100 0.013 0.000 0.953 266 T CB 1.285 70.168 68.868 0.025 0.000 0.968 266 T HN 0.444 nan 8.240 nan 0.000 0.462 267 P HA 0.173 nan 4.420 nan 0.000 0.268 267 P C -0.040 177.419 177.300 0.266 0.000 1.205 267 P CA -0.752 62.373 63.100 0.042 0.000 0.771 267 P CB 0.314 31.916 31.700 -0.162 0.000 0.858 268 L N 2.922 124.441 121.223 0.494 0.000 2.660 268 L HA 0.017 4.356 4.340 -0.001 0.000 0.272 268 L C 1.491 178.543 176.870 0.303 0.000 1.194 268 L CA 0.510 55.567 54.840 0.362 0.000 0.945 268 L CB -0.410 41.858 42.059 0.349 0.000 1.212 268 L HN 0.570 nan 8.230 nan 0.000 0.490 269 A N 3.421 126.351 122.820 0.183 0.000 1.865 269 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 269 A C 2.184 179.843 177.584 0.126 0.000 1.191 269 A CA 2.167 54.289 52.037 0.142 0.000 0.623 269 A CB -1.047 18.009 19.000 0.093 0.000 0.826 269 A HN 0.995 nan 8.150 nan 0.000 0.444 270 S N 0.416 116.174 115.700 0.097 0.000 2.387 270 S HA -0.091 4.378 4.470 -0.001 0.000 0.230 270 S C 2.053 176.682 174.600 0.050 0.000 1.035 270 S CA 1.562 59.800 58.200 0.062 0.000 1.014 270 S CB -0.787 62.440 63.200 0.044 0.000 0.836 270 S HN 0.987 nan 8.310 nan 0.000 0.466 271 A N 1.338 124.178 122.820 0.032 0.000 1.968 271 A HA 0.292 4.611 4.320 -0.001 0.000 0.217 271 A C 2.232 179.896 177.584 0.133 0.000 1.169 271 A CA 0.810 52.816 52.037 -0.051 0.000 0.638 271 A CB -0.611 18.120 19.000 -0.448 0.000 0.812 271 A HN 0.498 nan 8.150 nan 0.000 0.446 272 L N -0.861 120.530 121.223 0.281 0.000 2.156 272 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 272 L C 2.956 179.917 176.870 0.153 0.000 1.095 272 L CA 1.111 56.122 54.840 0.285 0.000 0.770 272 L CB -0.481 41.727 42.059 0.248 0.000 0.914 272 L HN 0.467 nan 8.230 nan 0.000 0.439 273 A N -0.125 122.762 122.820 0.113 0.000 1.972 273 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 273 A C 1.244 178.866 177.584 0.063 0.000 1.169 273 A CA 0.629 52.711 52.037 0.075 0.000 0.635 273 A CB -0.375 18.660 19.000 0.059 0.000 0.810 273 A HN 0.217 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.260 121.223 0.061 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 274 L CA 0.000 54.867 54.840 0.045 0.000 0.813 274 L CB 0.000 42.079 42.059 0.033 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502