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_S 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.059 0.000 1.302 2 Q N 2.888 122.695 119.800 0.012 0.000 2.330 2 Q HA 0.111 4.451 4.340 0.000 0.000 0.279 2 Q C -0.609 175.457 176.000 0.111 0.000 1.024 2 Q CA 0.139 55.975 55.803 0.054 0.000 0.900 2 Q CB 0.563 29.345 28.738 0.072 0.000 1.221 2 Q HN 0.749 nan 8.270 nan 0.000 0.396 3 N N 3.830 122.561 118.700 0.051 0.000 2.518 3 N HA -0.061 4.679 4.740 0.000 0.000 0.266 3 N C 0.958 176.398 175.510 -0.118 0.000 1.196 3 N CA 0.169 53.224 53.050 0.009 0.000 0.947 3 N CB 0.600 39.083 38.487 -0.007 0.000 1.098 3 N HN 0.835 nan 8.380 nan 0.000 0.450 4 I N 2.677 123.076 120.570 -0.286 0.000 2.530 4 I HA -0.305 3.865 4.170 0.000 0.000 0.257 4 I C 2.000 177.610 176.117 -0.844 0.000 1.179 4 I CA 1.415 62.183 61.300 -0.886 0.000 1.440 4 I CB -0.102 37.328 38.000 -0.951 0.000 1.087 4 I HN 0.732 nan 8.210 nan 0.000 0.440 5 T N -1.857 112.415 114.554 -0.469 0.000 2.929 5 T HA -0.178 4.172 4.350 0.000 0.000 0.271 5 T C 1.563 176.071 174.700 -0.320 0.000 1.085 5 T CA 0.872 62.780 62.100 -0.320 0.000 1.125 5 T CB -0.207 68.614 68.868 -0.079 0.000 0.874 5 T HN 0.359 nan 8.240 nan 0.000 0.494 6 Q N 1.864 121.484 119.800 -0.301 0.000 2.360 6 Q HA 0.250 4.590 4.340 0.000 0.000 0.202 6 Q C 1.178 177.010 176.000 -0.280 0.000 0.915 6 Q CA 0.117 55.791 55.803 -0.215 0.000 0.943 6 Q CB 0.199 28.877 28.738 -0.100 0.000 1.064 6 Q HN 0.821 nan 8.270 nan 0.000 0.511 7 S N 0.241 115.593 115.700 -0.581 0.000 2.589 7 S HA 0.033 4.503 4.470 0.000 0.000 0.265 7 S C 1.206 175.453 174.600 -0.588 0.000 1.342 7 S CA -0.630 57.118 58.200 -0.752 0.000 1.005 7 S CB 0.400 62.537 63.200 -1.772 0.000 0.909 7 S HN 0.570 nan 8.310 nan 0.000 0.555 8 W N 2.008 123.067 121.300 -0.402 0.000 2.363 8 W HA -0.144 4.516 4.660 0.000 0.000 0.296 8 W C 1.436 177.846 176.519 -0.182 0.000 1.212 8 W CA 1.019 58.253 57.345 -0.184 0.000 1.260 8 W CB -1.088 28.371 29.460 -0.001 0.000 1.131 8 W HN 0.813 nan 8.180 nan 0.000 0.530 9 F N 0.848 120.138 119.950 -1.100 0.000 2.206 9 F HA 0.034 4.561 4.527 0.000 0.000 0.298 9 F C 2.172 177.686 175.800 -0.476 0.000 1.090 9 F CA 1.006 58.348 58.000 -1.097 0.000 1.323 9 F CB -1.597 36.488 39.000 -1.526 0.000 1.028 9 F HN -0.245 nan 8.300 nan 0.000 0.492 10 V N 0.694 120.129 119.914 -0.799 0.000 2.379 10 V HA -0.193 3.927 4.120 0.000 0.000 0.245 10 V C 2.594 178.541 176.094 -0.245 0.000 1.044 10 V CA 1.662 63.722 62.300 -0.400 0.000 1.036 10 V CB -0.708 30.819 31.823 -0.493 0.000 0.664 10 V HN 0.341 nan 8.190 nan 0.000 0.453 11 Q N 0.340 119.984 119.800 -0.260 0.000 2.124 11 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 11 Q C 2.379 178.349 176.000 -0.049 0.000 0.977 11 Q CA 1.866 57.597 55.803 -0.121 0.000 0.850 11 Q CB -0.766 27.919 28.738 -0.088 0.000 0.901 11 Q HN 0.683 nan 8.270 nan 0.000 0.429 12 G N 0.319 109.118 108.800 -0.002 0.000 2.408 12 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 12 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 12 G C 1.456 176.371 174.900 0.025 0.000 1.150 12 G CA 0.450 45.595 45.100 0.075 0.000 0.776 12 G HN 0.158 nan 8.290 nan 0.000 0.542 13 M N 0.354 119.948 119.600 -0.010 0.000 2.132 13 M HA 0.088 4.568 4.480 0.000 0.000 0.263 13 M C 2.636 178.892 176.300 -0.074 0.000 1.065 13 M CA 0.897 56.178 55.300 -0.032 0.000 1.122 13 M CB -0.904 31.682 32.600 -0.022 0.000 1.365 13 M HN 0.224 nan 8.290 nan 0.000 0.411 14 I N 0.008 120.539 120.570 -0.065 0.000 2.163 14 I HA -0.355 3.815 4.170 0.000 0.000 0.243 14 I C 2.637 178.718 176.117 -0.060 0.000 1.085 14 I CA 1.410 62.672 61.300 -0.063 0.000 1.347 14 I CB -0.510 37.459 38.000 -0.052 0.000 1.044 14 I HN 0.341 nan 8.210 nan 0.000 0.408 15 K N 1.164 121.531 120.400 -0.055 0.000 2.009 15 K HA -0.221 4.099 4.320 0.000 0.000 0.210 15 K C 2.213 178.749 176.600 -0.106 0.000 1.049 15 K CA 1.728 57.972 56.287 -0.072 0.000 0.929 15 K CB -0.144 32.314 32.500 -0.070 0.000 0.714 15 K HN 0.308 nan 8.250 nan 0.000 0.440 16 A N 0.694 123.463 122.820 -0.085 0.000 1.873 16 A HA -0.152 4.168 4.320 0.000 0.000 0.215 16 A C 2.218 179.823 177.584 0.034 0.000 1.186 16 A CA 2.340 54.350 52.037 -0.046 0.000 0.616 16 A CB -1.164 17.873 19.000 0.061 0.000 0.823 16 A HN 0.653 nan 8.150 nan 0.000 0.442 17 T N -3.102 111.373 114.554 -0.131 0.000 2.777 17 T HA -0.120 4.231 4.350 0.000 0.000 0.266 17 T C 1.793 176.550 174.700 0.094 0.000 1.040 17 T CA 2.014 63.938 62.100 -0.293 0.000 1.141 17 T CB -1.018 67.418 68.868 -0.719 0.000 0.868 17 T HN 0.319 nan 8.240 nan 0.000 0.444 18 T N 1.884 116.476 114.554 0.063 0.000 2.821 18 T HA -0.061 4.289 4.350 0.000 0.000 0.267 18 T C 1.658 176.463 174.700 0.175 0.000 1.046 18 T CA 1.325 63.520 62.100 0.159 0.000 1.139 18 T CB -0.504 68.408 68.868 0.074 0.000 0.871 18 T HN 0.384 nan 8.240 nan 0.000 0.454 19 D N 1.447 121.880 120.400 0.055 0.000 2.117 19 D HA 0.023 4.663 4.640 0.000 0.000 0.198 19 D C 2.351 178.725 176.300 0.123 0.000 0.982 19 D CA 1.163 55.156 54.000 -0.012 0.000 0.828 19 D CB -0.432 40.167 40.800 -0.336 0.000 0.967 19 D HN 0.400 nan 8.370 nan 0.000 0.464 20 A N 0.958 123.994 122.820 0.360 0.000 1.930 20 A HA -0.152 4.168 4.320 0.000 0.000 0.217 20 A C 2.126 179.799 177.584 0.149 0.000 1.175 20 A CA 1.117 53.343 52.037 0.315 0.000 0.627 20 A CB -1.136 18.279 19.000 0.692 0.000 0.815 20 A HN 0.505 nan 8.150 nan 0.000 0.443 21 W N 0.873 122.260 121.300 0.145 0.000 2.355 21 W HA -0.177 4.483 4.660 0.000 0.000 0.309 21 W C 1.432 177.924 176.519 -0.044 0.000 1.206 21 W CA 1.683 59.069 57.345 0.070 0.000 1.284 21 W CB -0.476 29.057 29.460 0.122 0.000 1.145 21 W HN 0.286 nan 8.180 nan 0.000 0.502 22 L N 1.282 122.347 121.223 -0.264 0.000 2.191 22 L HA -0.222 4.118 4.340 0.000 0.000 0.212 22 L C 2.566 179.155 176.870 -0.467 0.000 1.103 22 L CA 1.146 55.740 54.840 -0.410 0.000 0.769 22 L CB -0.787 41.181 42.059 -0.151 0.000 0.908 22 L HN -0.181 nan 8.230 nan 0.000 0.438 23 K N 0.318 120.387 120.400 -0.552 0.000 2.365 23 K HA 0.030 4.350 4.320 0.000 0.000 0.199 23 K C 1.328 177.549 176.600 -0.632 0.000 1.045 23 K CA 0.901 56.715 56.287 -0.788 0.000 0.962 23 K CB -0.210 31.209 32.500 -1.802 0.000 0.759 23 K HN 0.404 nan 8.250 nan 0.000 0.469 24 G N 0.786 109.269 108.800 -0.527 0.000 2.160 24 G HA2 -0.164 3.796 3.960 0.000 0.000 0.244 24 G HA3 -0.164 3.796 3.960 0.000 0.000 0.244 24 G C 0.119 175.021 174.900 0.005 0.000 1.022 24 G CA 0.123 45.034 45.100 -0.315 0.000 0.741 24 G HN 0.231 nan 8.290 nan 0.000 0.508 25 W N 0.393 121.627 121.300 -0.110 0.000 3.220 25 W HA 0.390 5.050 4.660 0.000 0.000 0.328 25 W C 0.349 176.762 176.519 -0.177 0.000 1.205 25 W CA -0.292 56.992 57.345 -0.102 0.000 1.773 25 W CB 0.240 29.634 29.460 -0.110 0.000 1.086 25 W HN 0.309 nan 8.180 nan 0.000 0.622 26 D N 1.630 122.050 120.400 0.033 0.000 2.968 26 D HA -0.023 4.617 4.640 0.000 0.000 0.301 26 D C 0.227 176.529 176.300 0.003 0.000 1.226 26 D CA 0.061 53.956 54.000 -0.174 0.000 0.746 26 D CB 1.055 41.598 40.800 -0.429 0.000 1.278 26 D HN 0.063 nan 8.370 nan 0.000 0.544 27 E N 1.106 121.318 120.200 0.019 0.000 2.436 27 E HA 0.040 4.390 4.350 0.000 0.000 0.262 27 E C 0.852 177.331 176.600 -0.201 0.000 1.063 27 E CA -0.021 56.406 56.400 0.045 0.000 0.944 27 E CB 1.820 31.544 29.700 0.038 0.000 0.950 27 E HN 0.276 nan 8.360 nan 0.000 0.444 28 R N 1.400 121.633 120.500 -0.446 0.000 3.793 28 R HA -0.309 4.031 4.340 0.000 0.000 0.464 28 R C 1.035 176.687 176.300 -1.081 0.000 0.241 28 R CA 2.451 57.918 56.100 -1.054 0.000 1.464 28 R CB -1.353 28.683 30.300 -0.439 0.000 0.954 28 R HN 0.956 nan 8.270 nan 0.000 0.583 29 N N 0.933 119.340 118.700 -0.488 0.000 2.214 29 N HA 0.090 4.830 4.740 0.000 0.000 0.214 29 N C 0.166 175.557 175.510 -0.198 0.000 1.132 29 N CA 0.581 53.528 53.050 -0.173 0.000 0.856 29 N CB 0.653 39.187 38.487 0.080 0.000 1.020 29 N HN 0.530 nan 8.380 nan 0.000 0.509 30 G N 0.055 108.664 108.800 -0.319 0.000 2.353 30 G HA2 0.416 4.376 3.960 0.000 0.000 0.239 30 G HA3 0.416 4.376 3.960 0.000 0.000 0.239 30 G C 0.598 174.969 174.900 -0.881 0.000 1.295 30 G CA 0.509 45.266 45.100 -0.572 0.000 0.884 30 G HN 0.585 nan 8.290 nan 0.000 0.537 31 G N 1.524 109.832 108.800 -0.819 0.000 2.707 31 G HA2 0.306 4.266 3.960 0.000 0.000 0.686 31 G HA3 0.306 4.266 3.960 0.000 0.000 0.686 31 G C -0.700 174.128 174.900 -0.120 0.000 1.315 31 G CA -0.209 44.465 45.100 -0.710 0.000 0.832 31 G HN 2.039 nan 8.290 nan 0.000 0.573 32 N N -1.289 117.532 118.700 0.203 0.000 2.815 32 N HA 0.695 5.435 4.740 0.000 0.000 0.253 32 N C -1.268 174.419 175.510 0.295 0.000 1.202 32 N CA -0.907 52.332 53.050 0.314 0.000 0.925 32 N CB 1.732 40.316 38.487 0.162 0.000 1.622 32 N HN 0.933 nan 8.380 nan 0.000 0.497 33 L N 0.568 121.874 121.223 0.138 0.000 2.431 33 L HA 0.828 5.168 4.340 0.000 0.000 0.266 33 L C -1.213 175.684 176.870 0.045 0.000 0.978 33 L CA -0.454 54.479 54.840 0.155 0.000 0.822 33 L CB 2.224 44.324 42.059 0.067 0.000 1.310 33 L HN 1.018 nan 8.230 nan 0.000 0.409 34 T N 1.760 116.444 114.554 0.217 0.000 2.921 34 T HA 0.605 4.955 4.350 0.000 0.000 0.297 34 T C -1.178 173.805 174.700 0.473 0.000 1.013 34 T CA -0.653 61.613 62.100 0.277 0.000 0.990 34 T CB 1.948 70.977 68.868 0.269 0.000 1.023 34 T HN 0.397 nan 8.240 nan 0.000 0.447 35 L N 2.097 123.549 121.223 0.381 0.000 2.381 35 L HA 0.682 5.022 4.340 0.000 0.000 0.274 35 L C -0.025 176.986 176.870 0.236 0.000 0.988 35 L CA -0.861 54.180 54.840 0.335 0.000 0.824 35 L CB 1.901 44.088 42.059 0.214 0.000 1.263 35 L HN 0.884 nan 8.230 nan 0.000 0.410 36 R N 4.412 124.972 120.500 0.101 0.000 2.442 36 R HA 0.578 4.918 4.340 0.000 0.000 0.291 36 R C -1.121 175.003 176.300 -0.293 0.000 1.069 36 R CA -0.112 55.716 56.100 -0.454 0.000 1.022 36 R CB 0.414 30.441 30.300 -0.455 0.000 0.976 36 R HN 0.825 nan 8.270 nan 0.000 0.443 37 L N 2.046 123.018 121.223 -0.418 0.000 2.267 37 L HA 0.509 4.849 4.340 0.000 0.000 0.264 37 L C -0.374 176.367 176.870 -0.216 0.000 1.021 37 L CA -1.194 53.493 54.840 -0.255 0.000 0.861 37 L CB 1.705 43.519 42.059 -0.407 0.000 1.443 37 L HN 0.616 nan 8.230 nan 0.000 0.475 38 D N -1.037 119.299 120.400 -0.107 0.000 2.392 38 D HA 0.159 4.799 4.640 0.000 0.000 0.246 38 D C 0.110 176.382 176.300 -0.047 0.000 1.013 38 D CA -0.463 53.499 54.000 -0.064 0.000 0.993 38 D CB 1.525 42.331 40.800 0.009 0.000 1.219 38 D HN 0.385 nan 8.370 nan 0.000 0.538 39 D N 0.446 120.838 120.400 -0.013 0.000 2.149 39 D HA -0.139 4.501 4.640 0.000 0.000 0.198 39 D C 1.705 178.050 176.300 0.076 0.000 0.990 39 D CA 1.081 55.102 54.000 0.036 0.000 0.839 39 D CB 0.061 40.887 40.800 0.043 0.000 0.948 39 D HN 0.421 nan 8.370 nan 0.000 0.460 40 A N 1.442 124.305 122.820 0.072 0.000 1.908 40 A HA -0.206 4.114 4.320 0.000 0.000 0.218 40 A C 1.845 179.530 177.584 0.167 0.000 1.181 40 A CA 1.672 53.770 52.037 0.101 0.000 0.627 40 A CB -0.352 18.697 19.000 0.082 0.000 0.818 40 A HN 0.060 nan 8.150 nan 0.000 0.445 41 D N 0.172 120.681 120.400 0.182 0.000 2.123 41 D HA -0.167 4.473 4.640 0.000 0.000 0.196 41 D C 1.821 178.303 176.300 0.304 0.000 0.992 41 D CA 1.935 56.111 54.000 0.293 0.000 0.833 41 D CB -0.348 40.500 40.800 0.081 0.000 0.954 41 D HN 0.768 nan 8.370 nan 0.000 0.455 42 I N -2.650 118.018 120.570 0.164 0.000 3.860 42 I HA 0.290 4.460 4.170 0.000 0.000 0.319 42 I C 2.118 178.476 176.117 0.401 0.000 1.279 42 I CA 0.023 61.528 61.300 0.341 0.000 1.220 42 I CB 0.081 38.217 38.000 0.227 0.000 1.027 42 I HN -0.224 nan 8.210 nan 0.000 0.428 43 A N 2.830 125.814 122.820 0.275 0.000 1.892 43 A HA -0.099 4.221 4.320 0.000 0.000 0.218 43 A C 0.264 177.874 177.584 0.042 0.000 1.188 43 A CA 2.030 54.184 52.037 0.194 0.000 0.631 43 A CB -2.094 16.957 19.000 0.086 0.000 0.822 43 A HN 0.428 nan 8.150 nan 0.000 0.447 44 P HA -0.094 nan 4.420 nan 0.000 0.225 44 P C 0.066 177.048 177.300 -0.529 0.000 1.148 44 P CA 0.941 63.796 63.100 -0.409 0.000 0.779 44 P CB -0.145 31.132 31.700 -0.706 0.000 0.780 45 Y N -3.297 116.967 120.300 -0.060 0.000 2.658 45 Y HA 0.144 4.694 4.550 0.000 0.000 0.276 45 Y C 1.712 177.222 175.900 -0.649 0.000 1.167 45 Y CA -0.252 57.707 58.100 -0.234 0.000 1.230 45 Y CB -0.650 37.728 38.460 -0.137 0.000 1.144 45 Y HN 0.018 nan 8.280 nan 0.000 0.529 46 H N -0.067 118.560 119.070 -0.738 0.000 2.457 46 H HA -0.161 4.395 4.556 0.000 0.000 0.297 46 H C 1.366 176.398 175.328 -0.492 0.000 1.092 46 H CA 1.746 57.235 56.048 -0.932 0.000 1.309 46 H CB -0.074 29.452 29.762 -0.393 0.000 1.382 46 H HN 0.310 nan 8.280 nan 0.000 0.535 47 D N -0.245 120.063 120.400 -0.152 0.000 2.265 47 D HA -0.115 4.525 4.640 0.000 0.000 0.208 47 D C 0.919 177.209 176.300 -0.017 0.000 0.977 47 D CA 1.045 55.014 54.000 -0.052 0.000 0.871 47 D CB -0.331 40.454 40.800 -0.024 0.000 0.925 47 D HN 0.537 nan 8.370 nan 0.000 0.485 48 N N -0.906 117.759 118.700 -0.060 0.000 2.280 48 N HA 0.032 4.772 4.740 0.000 0.000 0.192 48 N C -0.436 175.272 175.510 0.330 0.000 1.109 48 N CA -0.310 52.812 53.050 0.119 0.000 0.855 48 N CB 0.335 38.873 38.487 0.086 0.000 0.974 48 N HN -0.057 nan 8.380 nan 0.000 0.482 49 F N 1.679 121.660 119.950 0.051 0.000 2.456 49 F HA 0.152 4.679 4.527 0.000 0.000 0.358 49 F C 1.177 177.002 175.800 0.040 0.000 1.095 49 F CA -1.276 56.736 58.000 0.018 0.000 1.216 49 F CB -0.339 38.627 39.000 -0.058 0.000 1.125 49 F HN 0.056 nan 8.300 nan 0.000 0.549 50 H N 2.702 121.950 119.070 0.297 0.000 2.948 50 H HA -0.026 4.530 4.556 0.000 0.000 0.351 50 H C 1.175 176.593 175.328 0.150 0.000 1.079 50 H CA -0.029 56.122 56.048 0.171 0.000 1.407 50 H CB 0.861 30.685 29.762 0.104 0.000 1.373 50 H HN 0.446 nan 8.280 nan 0.000 0.605 51 Q N 1.672 121.624 119.800 0.252 0.000 2.084 51 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 51 Q C 0.587 176.666 176.000 0.132 0.000 0.978 51 Q CA 1.188 57.090 55.803 0.165 0.000 0.844 51 Q CB 0.022 28.835 28.738 0.124 0.000 0.898 51 Q HN 0.664 nan 8.270 nan 0.000 0.426 52 Q N 0.690 120.565 119.800 0.124 0.000 2.824 52 Q HA 0.341 4.681 4.340 0.000 0.000 0.371 52 Q C -2.506 173.563 176.000 0.115 0.000 1.071 52 Q CA -2.396 53.464 55.803 0.095 0.000 1.064 52 Q CB -0.186 28.588 28.738 0.060 0.000 1.332 52 Q HN -0.067 nan 8.270 nan 0.000 0.445 53 P HA -0.082 nan 4.420 nan 0.000 0.257 53 P C -0.285 177.165 177.300 0.250 0.000 1.162 53 P CA 0.403 63.630 63.100 0.210 0.000 0.762 53 P CB 0.436 32.252 31.700 0.194 0.000 0.753 54 R N 2.340 122.929 120.500 0.148 0.000 2.570 54 R HA 0.124 4.464 4.340 0.000 0.000 0.277 54 R C -0.004 176.351 176.300 0.092 0.000 1.039 54 R CA 0.173 56.329 56.100 0.093 0.000 1.065 54 R CB 0.021 30.327 30.300 0.009 0.000 0.964 54 R HN 0.481 nan 8.270 nan 0.000 0.428 55 Y N 3.688 123.921 120.300 -0.112 0.000 2.341 55 Y HA 0.500 5.050 4.550 0.000 0.000 0.337 55 Y C -0.713 174.973 175.900 -0.357 0.000 1.014 55 Y CA -0.811 57.075 58.100 -0.357 0.000 1.111 55 Y CB 0.880 39.114 38.460 -0.377 0.000 1.194 55 Y HN 0.410 nan 8.280 nan 0.000 0.462 56 I N 8.729 128.503 120.570 -1.328 0.000 2.534 56 I HA 0.351 4.521 4.170 0.000 0.000 0.288 56 I C -2.515 172.811 176.117 -1.318 0.000 1.077 56 I CA -2.338 58.329 61.300 -1.056 0.000 1.051 56 I CB 2.526 40.032 38.000 -0.823 0.000 1.234 56 I HN 0.479 nan 8.210 nan 0.000 0.425 57 P HA 0.114 nan 4.420 nan 0.000 0.275 57 P C -0.769 176.378 177.300 -0.254 0.000 1.228 57 P CA -0.443 62.432 63.100 -0.374 0.000 0.786 57 P CB 1.152 32.800 31.700 -0.086 0.000 0.927 58 L N 2.807 123.968 121.223 -0.103 0.000 2.417 58 L HA 0.038 4.378 4.340 0.000 0.000 0.268 58 L C 2.080 178.969 176.870 0.030 0.000 1.158 58 L CA 0.695 55.563 54.840 0.048 0.000 0.819 58 L CB 0.110 42.252 42.059 0.138 0.000 1.112 58 L HN 0.535 nan 8.230 nan 0.000 0.458 59 S N 2.079 117.802 115.700 0.039 0.000 2.392 59 S HA -0.188 4.282 4.470 0.000 0.000 0.232 59 S C 0.454 175.071 174.600 0.027 0.000 1.041 59 S CA 1.308 59.521 58.200 0.021 0.000 1.026 59 S CB -0.350 62.861 63.200 0.017 0.000 0.845 59 S HN 0.741 nan 8.310 nan 0.000 0.465 60 Q N -0.115 119.713 119.800 0.047 0.000 2.426 60 Q HA 0.552 4.892 4.340 0.000 0.000 0.278 60 Q C -3.567 172.473 176.000 0.066 0.000 1.007 60 Q CA -2.293 53.538 55.803 0.046 0.000 0.850 60 Q CB 1.128 29.887 28.738 0.036 0.000 1.427 60 Q HN -0.028 nan 8.270 nan 0.000 0.391 61 P HA 0.004 nan 4.420 nan 0.000 0.264 61 P C -0.948 176.395 177.300 0.071 0.000 1.179 61 P CA 0.591 63.731 63.100 0.066 0.000 0.763 61 P CB 0.275 32.006 31.700 0.052 0.000 0.806 62 M N 4.831 124.479 119.600 0.080 0.000 2.400 62 M HA 0.173 4.654 4.480 0.000 0.000 0.241 62 M C -1.748 174.587 176.300 0.058 0.000 1.158 62 M CA -1.344 53.999 55.300 0.072 0.000 0.613 62 M CB 2.196 34.850 32.600 0.090 0.000 1.615 62 M HN 0.232 nan 8.290 nan 0.000 0.371 63 P HA -0.181 nan 4.420 nan 0.000 0.219 63 P C 1.277 178.599 177.300 0.036 0.000 1.146 63 P CA 1.044 64.170 63.100 0.044 0.000 0.808 63 P CB 0.316 32.039 31.700 0.038 0.000 0.779 64 L N -0.956 120.288 121.223 0.035 0.000 2.353 64 L HA -0.033 4.307 4.340 0.000 0.000 0.220 64 L C 1.945 178.828 176.870 0.022 0.000 1.133 64 L CA 1.482 56.340 54.840 0.030 0.000 0.798 64 L CB -0.792 41.289 42.059 0.036 0.000 0.922 64 L HN -0.125 nan 8.230 nan 0.000 0.445 65 L N -0.271 120.964 121.223 0.020 0.000 2.769 65 L HA 0.367 4.707 4.340 0.000 0.000 0.240 65 L C 1.009 177.885 176.870 0.009 0.000 1.163 65 L CA -0.259 54.583 54.840 0.003 0.000 0.962 65 L CB -0.480 41.560 42.059 -0.032 0.000 1.258 65 L HN 0.186 nan 8.230 nan 0.000 0.513 66 A N 0.537 123.371 122.820 0.024 0.000 2.540 66 A HA 0.059 4.379 4.320 0.000 0.000 0.239 66 A C 0.994 178.593 177.584 0.026 0.000 1.061 66 A CA 0.152 52.214 52.037 0.040 0.000 0.758 66 A CB -0.070 18.956 19.000 0.043 0.000 0.991 66 A HN 0.630 nan 8.150 nan 0.000 0.502 67 N N -0.177 118.552 118.700 0.048 0.000 2.753 67 N HA -0.141 4.599 4.740 0.000 0.000 0.251 67 N C -0.246 175.256 175.510 -0.013 0.000 1.097 67 N CA 1.773 54.844 53.050 0.034 0.000 0.786 67 N CB -1.658 36.844 38.487 0.025 0.000 1.137 67 N HN 0.732 nan 8.380 nan 0.000 0.566 68 T N 2.334 116.862 114.554 -0.044 0.000 2.767 68 T HA 0.391 4.741 4.350 0.000 0.000 0.288 68 T C -2.193 172.394 174.700 -0.188 0.000 0.963 68 T CA -0.979 61.013 62.100 -0.180 0.000 1.019 68 T CB 2.471 71.170 68.868 -0.281 0.000 0.923 68 T HN 0.022 nan 8.240 nan 0.000 0.468 69 P HA 0.575 nan 4.420 nan 0.000 0.286 69 P C -1.234 175.853 177.300 -0.354 0.000 1.261 69 P CA -0.582 62.406 63.100 -0.187 0.000 0.821 69 P CB 0.756 32.349 31.700 -0.179 0.000 1.013 70 F N 0.864 120.726 119.950 -0.147 0.000 2.613 70 F HA 0.517 5.044 4.527 0.000 0.000 0.310 70 F C 0.123 175.865 175.800 -0.098 0.000 1.085 70 F CA -0.999 56.925 58.000 -0.127 0.000 0.945 70 F CB 1.971 40.935 39.000 -0.059 0.000 1.298 70 F HN 0.145 nan 8.300 nan 0.000 0.455 71 I N 3.789 124.440 120.570 0.134 0.000 2.404 71 I HA 0.738 4.909 4.170 0.000 0.000 0.293 71 I C -1.263 174.925 176.117 0.118 0.000 0.992 71 I CA -0.732 60.631 61.300 0.106 0.000 1.149 71 I CB 0.985 39.035 38.000 0.083 0.000 1.315 71 I HN 0.472 nan 8.210 nan 0.000 0.446 72 V N 2.934 122.887 119.914 0.065 0.000 3.040 72 V HA 0.701 4.821 4.120 0.000 0.000 0.312 72 V C -0.078 176.000 176.094 -0.026 0.000 1.115 72 V CA -0.368 61.921 62.300 -0.018 0.000 0.998 72 V CB 1.559 33.304 31.823 -0.130 0.000 1.042 72 V HN 0.794 nan 8.190 nan 0.000 0.433 73 T N 0.761 115.284 114.554 -0.052 0.000 2.904 73 T HA 0.695 5.045 4.350 0.000 0.000 0.290 73 T C 0.536 175.227 174.700 -0.015 0.000 1.018 73 T CA 0.163 62.258 62.100 -0.008 0.000 1.075 73 T CB 1.030 69.933 68.868 0.058 0.000 0.986 73 T HN 1.591 nan 8.240 nan 0.000 0.523 74 G N 0.423 109.229 108.800 0.010 0.000 2.504 74 G HA2 0.436 4.396 3.960 0.000 0.000 0.288 74 G HA3 0.436 4.396 3.960 0.000 0.000 0.288 74 G C -0.099 174.823 174.900 0.037 0.000 1.182 74 G CA -0.798 44.302 45.100 0.000 0.000 0.894 74 G HN 0.883 nan 8.290 nan 0.000 0.521 75 S N -0.560 115.154 115.700 0.022 0.000 2.516 75 S HA 0.417 4.887 4.470 0.000 0.000 0.282 75 S C 1.602 176.246 174.600 0.072 0.000 1.286 75 S CA 1.005 59.233 58.200 0.047 0.000 1.066 75 S CB 0.044 63.262 63.200 0.031 0.000 0.884 75 S HN 2.175 nan 8.310 nan 0.000 0.491 76 G N 3.955 112.820 108.800 0.108 0.000 2.184 76 G HA2 -0.207 3.753 3.960 0.000 0.000 0.264 76 G HA3 -0.207 3.753 3.960 0.000 0.000 0.264 76 G C -0.013 175.019 174.900 0.221 0.000 0.975 76 G CA 0.310 45.499 45.100 0.148 0.000 0.642 76 G HN 0.652 nan 8.290 nan 0.000 0.536 77 K N 0.047 120.565 120.400 0.196 0.000 2.144 77 K HA 0.587 4.907 4.320 0.000 0.000 0.270 77 K C -0.036 176.819 176.600 0.424 0.000 1.005 77 K CA -0.817 55.609 56.287 0.231 0.000 0.932 77 K CB 0.475 33.049 32.500 0.124 0.000 1.021 77 K HN 0.023 nan 8.250 nan 0.000 0.462 78 F N 2.061 122.034 119.950 0.038 0.000 2.404 78 F HA 0.160 4.687 4.527 0.000 0.000 0.345 78 F C 1.512 177.401 175.800 0.148 0.000 1.110 78 F CA -1.287 56.736 58.000 0.038 0.000 1.130 78 F CB 0.031 38.982 39.000 -0.081 0.000 1.129 78 F HN 0.376 nan 8.300 nan 0.000 0.500 79 F N 1.548 121.539 119.950 0.068 0.000 2.154 79 F HA -0.198 4.329 4.527 0.000 0.000 0.301 79 F C 2.497 178.267 175.800 -0.050 0.000 1.087 79 F CA 1.269 59.299 58.000 0.051 0.000 1.274 79 F CB -0.530 38.544 39.000 0.123 0.000 1.009 79 F HN 0.470 nan 8.300 nan 0.000 0.485 80 R N 0.737 121.187 120.500 -0.084 0.000 2.139 80 R HA -0.172 4.168 4.340 0.000 0.000 0.243 80 R C 1.269 177.403 176.300 -0.277 0.000 1.145 80 R CA 1.383 57.120 56.100 -0.605 0.000 0.976 80 R CB -0.491 28.997 30.300 -1.353 0.000 0.866 80 R HN 0.274 nan 8.270 nan 0.000 0.449 81 N N -0.167 118.478 118.700 -0.092 0.000 2.353 81 N HA -0.022 4.718 4.740 0.000 0.000 0.185 81 N C 1.599 177.080 175.510 -0.048 0.000 1.098 81 N CA 0.239 53.240 53.050 -0.081 0.000 0.872 81 N CB 0.280 38.714 38.487 -0.089 0.000 0.970 81 N HN -0.014 nan 8.380 nan 0.000 0.467 82 V N 2.321 122.219 119.914 -0.027 0.000 2.332 82 V HA -0.276 3.844 4.120 0.000 0.000 0.248 82 V C 2.609 178.685 176.094 -0.031 0.000 1.055 82 V CA 1.904 64.186 62.300 -0.030 0.000 1.038 82 V CB -0.649 31.134 31.823 -0.066 0.000 0.651 82 V HN 0.487 nan 8.190 nan 0.000 0.450 83 Q N -0.653 119.125 119.800 -0.037 0.000 2.224 83 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 83 Q C 2.036 178.021 176.000 -0.026 0.000 0.970 83 Q CA 1.500 57.286 55.803 -0.028 0.000 0.865 83 Q CB -0.305 28.420 28.738 -0.022 0.000 0.922 83 Q HN 0.459 nan 8.270 nan 0.000 0.445 84 L N 0.720 121.921 121.223 -0.036 0.000 2.209 84 L HA 0.139 4.479 4.340 0.000 0.000 0.207 84 L C 0.216 177.070 176.870 -0.027 0.000 1.094 84 L CA 1.259 56.078 54.840 -0.035 0.000 0.790 84 L CB 0.259 42.285 42.059 -0.054 0.000 0.932 84 L HN 0.259 nan 8.230 nan 0.000 0.447 85 D N -2.139 118.245 120.400 -0.026 0.000 2.752 85 D HA 0.148 4.788 4.640 0.000 0.000 0.242 85 D C -2.105 174.191 176.300 -0.008 0.000 1.295 85 D CA -1.202 52.786 54.000 -0.019 0.000 0.846 85 D CB 1.219 41.993 40.800 -0.043 0.000 1.454 85 D HN -0.125 nan 8.370 nan 0.000 0.535 86 P HA -0.124 nan 4.420 nan 0.000 0.215 86 P C 1.280 178.612 177.300 0.054 0.000 1.157 86 P CA 1.521 64.679 63.100 0.097 0.000 0.874 86 P CB 0.304 32.111 31.700 0.178 0.000 0.790 87 A N -0.315 122.493 122.820 -0.021 0.000 2.019 87 A HA -0.064 4.256 4.320 0.000 0.000 0.219 87 A C 2.266 179.649 177.584 -0.334 0.000 1.164 87 A CA 1.926 53.703 52.037 -0.434 0.000 0.644 87 A CB -1.456 17.341 19.000 -0.339 0.000 0.805 87 A HN 0.222 nan 8.150 nan 0.000 0.449 88 A N -0.649 122.073 122.820 -0.164 0.000 2.067 88 A HA -0.016 4.304 4.320 0.000 0.000 0.217 88 A C 1.721 179.239 177.584 -0.110 0.000 1.156 88 A CA 1.245 53.203 52.037 -0.131 0.000 0.683 88 A CB -0.188 18.754 19.000 -0.096 0.000 0.808 88 A HN 0.538 nan 8.150 nan 0.000 0.455 89 N N -1.196 117.451 118.700 -0.088 0.000 2.227 89 N HA 0.278 5.018 4.740 0.000 0.000 0.196 89 N C -0.097 175.395 175.510 -0.030 0.000 1.142 89 N CA 0.214 53.240 53.050 -0.039 0.000 0.887 89 N CB 0.726 39.208 38.487 -0.009 0.000 1.022 89 N HN 0.333 nan 8.380 nan 0.000 0.500 90 L N -0.524 120.669 121.223 -0.050 0.000 2.279 90 L HA 0.783 5.123 4.340 0.000 0.000 0.262 90 L C 0.127 176.967 176.870 -0.050 0.000 1.019 90 L CA -1.040 53.809 54.840 0.016 0.000 0.823 90 L CB 2.261 44.412 42.059 0.152 0.000 1.358 90 L HN -0.119 nan 8.230 nan 0.000 0.432 91 G N 0.467 109.303 108.800 0.059 0.000 2.718 91 G HA2 0.660 4.620 3.960 0.000 0.000 0.295 91 G HA3 0.660 4.620 3.960 0.000 0.000 0.295 91 G C -1.730 173.296 174.900 0.209 0.000 1.421 91 G CA -0.449 44.688 45.100 0.061 0.000 0.902 91 G HN 0.357 nan 8.290 nan 0.000 0.501 92 I N 1.384 122.134 120.570 0.300 0.000 2.321 92 I HA 0.465 4.636 4.170 0.000 0.000 0.291 92 I C 0.241 176.405 176.117 0.078 0.000 0.998 92 I CA -0.916 60.489 61.300 0.175 0.000 1.227 92 I CB 1.748 39.840 38.000 0.154 0.000 1.368 92 I HN 0.406 nan 8.210 nan 0.000 0.466 93 V N 3.393 123.342 119.914 0.059 0.000 2.769 93 V HA 0.643 4.763 4.120 0.000 0.000 0.312 93 V C -0.708 175.457 176.094 0.118 0.000 1.061 93 V CA -0.809 61.533 62.300 0.070 0.000 0.931 93 V CB 1.911 33.652 31.823 -0.136 0.000 1.010 93 V HN 0.729 nan 8.190 nan 0.000 0.433 94 K N 2.742 123.247 120.400 0.174 0.000 2.426 94 K HA 0.666 4.986 4.320 0.000 0.000 0.254 94 K C -1.270 175.481 176.600 0.252 0.000 0.936 94 K CA -0.681 55.702 56.287 0.159 0.000 0.801 94 K CB 2.249 34.801 32.500 0.086 0.000 1.139 94 K HN 0.758 nan 8.250 nan 0.000 0.424 95 V N 4.230 124.271 119.914 0.211 0.000 2.637 95 V HA -0.044 4.076 4.120 0.000 0.000 0.296 95 V C 0.333 176.548 176.094 0.202 0.000 1.046 95 V CA -0.338 62.094 62.300 0.221 0.000 1.066 95 V CB 0.676 32.580 31.823 0.135 0.000 0.968 95 V HN 0.901 nan 8.190 nan 0.000 0.483 96 D N 3.407 123.954 120.400 0.245 0.000 2.363 96 D HA 0.011 4.651 4.640 0.000 0.000 0.240 96 D C 1.381 177.771 176.300 0.150 0.000 1.236 96 D CA 0.207 54.351 54.000 0.240 0.000 0.927 96 D CB 0.445 41.429 40.800 0.308 0.000 1.150 96 D HN 0.510 nan 8.370 nan 0.000 0.458 97 S N -0.488 115.285 115.700 0.121 0.000 2.440 97 S HA -0.259 4.211 4.470 0.000 0.000 0.240 97 S C 0.652 175.294 174.600 0.070 0.000 1.014 97 S CA 1.277 59.525 58.200 0.080 0.000 0.980 97 S CB -0.699 62.540 63.200 0.064 0.000 0.775 97 S HN 0.732 nan 8.310 nan 0.000 0.499 98 D N -0.950 119.499 120.400 0.081 0.000 2.538 98 D HA 0.428 5.068 4.640 0.000 0.000 0.231 98 D C 1.020 177.366 176.300 0.076 0.000 1.229 98 D CA 0.045 54.085 54.000 0.067 0.000 0.828 98 D CB -0.282 40.551 40.800 0.055 0.000 1.035 98 D HN 0.358 nan 8.370 nan 0.000 0.495 99 G N -0.155 108.701 108.800 0.093 0.000 2.179 99 G HA2 -0.289 3.672 3.960 0.000 0.000 0.257 99 G HA3 -0.289 3.672 3.960 0.000 0.000 0.257 99 G C 1.068 176.034 174.900 0.110 0.000 1.010 99 G CA 0.323 45.480 45.100 0.097 0.000 0.736 99 G HN 0.758 nan 8.290 nan 0.000 0.513 100 A N -1.190 121.706 122.820 0.126 0.000 2.030 100 A HA 0.671 4.991 4.320 0.000 0.000 0.215 100 A C 1.630 179.286 177.584 0.120 0.000 1.164 100 A CA 1.760 53.873 52.037 0.126 0.000 0.697 100 A CB 0.172 19.256 19.000 0.140 0.000 0.827 100 A HN 2.100 nan 8.150 nan 0.000 0.457 101 G N -2.264 106.609 108.800 0.123 0.000 2.561 101 G HA2 0.517 4.477 3.960 0.000 0.000 0.310 101 G HA3 0.517 4.477 3.960 0.000 0.000 0.310 101 G C -1.250 173.600 174.900 -0.083 0.000 1.292 101 G CA -0.037 44.965 45.100 -0.164 0.000 0.811 101 G HN 0.803 nan 8.290 nan 0.000 0.482 102 Y N -1.873 118.183 120.300 -0.406 0.000 2.597 102 Y HA 0.818 5.368 4.550 0.000 0.000 0.340 102 Y C -0.995 174.716 175.900 -0.315 0.000 1.097 102 Y CA -1.401 56.602 58.100 -0.162 0.000 1.037 102 Y CB 1.109 39.569 38.460 -0.001 0.000 1.305 102 Y HN 0.636 nan 8.280 nan 0.000 0.463 103 H N 1.586 120.806 119.070 0.249 0.000 2.472 103 H HA 0.554 5.110 4.556 0.000 0.000 0.338 103 H C -0.778 174.683 175.328 0.222 0.000 1.133 103 H CA -0.725 55.438 56.048 0.192 0.000 1.216 103 H CB 1.808 31.669 29.762 0.165 0.000 1.497 103 H HN 0.671 nan 8.280 nan 0.000 0.500 104 I N 4.559 125.300 120.570 0.285 0.000 2.269 104 I HA -0.018 4.152 4.170 0.000 0.000 0.293 104 I C 0.771 177.007 176.117 0.200 0.000 1.106 104 I CA 0.145 61.578 61.300 0.221 0.000 1.248 104 I CB 0.425 38.533 38.000 0.180 0.000 1.444 104 I HN 0.562 nan 8.210 nan 0.000 0.497 105 L N 5.237 126.498 121.223 0.063 0.000 2.156 105 L HA 0.009 4.349 4.340 0.000 0.000 0.208 105 L C 0.311 177.164 176.870 -0.027 0.000 1.095 105 L CA 0.966 55.712 54.840 -0.156 0.000 0.770 105 L CB -0.085 41.574 42.059 -0.668 0.000 0.914 105 L HN 0.613 nan 8.230 nan 0.000 0.439 106 W N -0.944 120.278 121.300 -0.130 0.000 3.248 106 W HA 0.478 5.138 4.660 0.000 0.000 0.311 106 W C 0.090 176.601 176.519 -0.015 0.000 1.258 106 W CA 0.184 57.419 57.345 -0.182 0.000 1.191 106 W CB 0.744 30.174 29.460 -0.050 0.000 1.389 106 W HN 0.132 nan 8.180 nan 0.000 0.561 107 G N 2.642 110.630 108.800 -1.352 0.000 2.645 107 G HA2 -0.008 3.952 3.960 0.000 0.000 0.239 107 G HA3 -0.008 3.952 3.960 0.000 0.000 0.239 107 G C -0.338 174.344 174.900 -0.365 0.000 1.331 107 G CA -0.202 44.171 45.100 -1.212 0.000 0.890 107 G HN 1.838 nan 8.290 nan 0.000 0.572 108 L N -0.530 120.504 121.223 -0.316 0.000 3.660 108 L HA -0.153 4.187 4.340 0.000 0.000 0.440 108 L C 1.990 178.785 176.870 -0.125 0.000 1.262 108 L CA 2.365 57.115 54.840 -0.151 0.000 0.837 108 L CB -2.847 39.164 42.059 -0.080 0.000 1.689 108 L HN 2.073 nan 8.230 nan 0.000 0.890 109 T N -3.824 110.639 114.554 -0.153 0.000 2.680 109 T HA 0.279 4.629 4.350 0.000 0.000 0.314 109 T C 1.171 175.816 174.700 -0.090 0.000 1.045 109 T CA 0.236 62.272 62.100 -0.105 0.000 1.025 109 T CB 0.601 69.411 68.868 -0.096 0.000 1.000 109 T HN 0.511 nan 8.240 nan 0.000 0.535 110 N N 1.052 119.705 118.700 -0.077 0.000 2.727 110 N HA -0.223 4.517 4.740 0.000 0.000 0.249 110 N C -0.086 175.386 175.510 -0.063 0.000 1.048 110 N CA 1.249 54.260 53.050 -0.065 0.000 0.714 110 N CB -1.539 36.912 38.487 -0.059 0.000 0.959 110 N HN 0.814 nan 8.380 nan 0.000 0.544 111 E N -4.185 115.971 120.200 -0.074 0.000 2.791 111 E HA -0.253 4.097 4.350 0.000 0.000 0.271 111 E C 0.305 176.875 176.600 -0.049 0.000 1.044 111 E CA 1.224 57.587 56.400 -0.062 0.000 0.814 111 E CB -2.022 27.649 29.700 -0.048 0.000 1.400 111 E HN 0.754 nan 8.360 nan 0.000 0.423 112 A N 0.391 123.179 122.820 -0.054 0.000 2.346 112 A HA 0.520 4.840 4.320 0.000 0.000 0.252 112 A C 0.845 178.412 177.584 -0.028 0.000 1.089 112 A CA 0.174 52.187 52.037 -0.041 0.000 0.797 112 A CB 0.760 19.729 19.000 -0.052 0.000 1.047 112 A HN 0.467 nan 8.150 nan 0.000 0.494 113 V N -2.325 117.580 119.914 -0.015 0.000 3.126 113 V HA 0.737 4.857 4.120 0.000 0.000 0.314 113 V C -2.969 173.114 176.094 -0.018 0.000 1.138 113 V CA -2.708 59.592 62.300 0.001 0.000 1.034 113 V CB 1.230 33.058 31.823 0.008 0.000 1.075 113 V HN 0.687 nan 8.190 nan 0.000 0.442 114 P HA 0.141 nan 4.420 nan 0.000 0.271 114 P C 0.179 177.422 177.300 -0.095 0.000 1.233 114 P CA 0.248 63.276 63.100 -0.118 0.000 0.789 114 P CB 0.117 31.663 31.700 -0.257 0.000 0.951 115 T N 0.032 114.515 114.554 -0.118 0.000 2.939 115 T HA -0.037 4.313 4.350 0.000 0.000 0.312 115 T C 1.452 176.129 174.700 -0.039 0.000 1.064 115 T CA 0.761 62.828 62.100 -0.056 0.000 1.136 115 T CB -0.197 68.620 68.868 -0.086 0.000 1.035 115 T HN 0.476 nan 8.240 nan 0.000 0.538 116 S N 2.741 118.456 115.700 0.026 0.000 2.547 116 S HA -0.000 4.470 4.470 0.000 0.000 0.235 116 S C 1.043 175.685 174.600 0.070 0.000 0.980 116 S CA 0.407 58.631 58.200 0.041 0.000 0.941 116 S CB -0.028 63.212 63.200 0.066 0.000 0.763 116 S HN 0.805 nan 8.310 nan 0.000 0.532 117 E N 0.716 120.987 120.200 0.117 0.000 2.394 117 E HA 0.217 4.567 4.350 0.000 0.000 0.191 117 E C 1.126 177.829 176.600 0.171 0.000 1.044 117 E CA -0.231 56.296 56.400 0.211 0.000 0.939 117 E CB 0.047 29.979 29.700 0.386 0.000 1.089 117 E HN 0.383 nan 8.360 nan 0.000 0.456 118 L N 1.905 123.106 121.223 -0.036 0.000 2.043 118 L HA -0.152 4.188 4.340 0.000 0.000 0.212 118 L C -0.902 175.870 176.870 -0.164 0.000 1.075 118 L CA 2.200 56.893 54.840 -0.246 0.000 0.752 118 L CB -1.165 40.633 42.059 -0.435 0.000 0.891 118 L HN 0.075 nan 8.230 nan 0.000 0.432 119 P HA -0.215 nan 4.420 nan 0.000 0.214 119 P C 1.599 178.926 177.300 0.045 0.000 1.163 119 P CA 2.270 65.374 63.100 0.006 0.000 0.889 119 P CB -0.226 31.474 31.700 -0.001 0.000 0.790 120 A N -0.966 121.882 122.820 0.046 0.000 1.908 120 A HA -0.271 4.049 4.320 0.000 0.000 0.218 120 A C 2.239 179.818 177.584 -0.008 0.000 1.181 120 A CA 1.637 53.653 52.037 -0.036 0.000 0.627 120 A CB -1.766 17.170 19.000 -0.106 0.000 0.818 120 A HN 0.250 nan 8.150 nan 0.000 0.445 121 H N -1.507 117.615 119.070 0.087 0.000 2.270 121 H HA -0.099 4.457 4.556 0.000 0.000 0.299 121 H C 2.132 177.664 175.328 0.341 0.000 1.077 121 H CA 2.007 58.157 56.048 0.170 0.000 1.294 121 H CB -0.523 29.296 29.762 0.096 0.000 1.371 121 H HN 0.646 nan 8.280 nan 0.000 0.491 122 F N 0.830 120.878 119.950 0.164 0.000 2.134 122 F HA -0.202 4.325 4.527 0.000 0.000 0.299 122 F C 2.730 178.592 175.800 0.103 0.000 1.097 122 F CA 0.158 58.203 58.000 0.075 0.000 1.264 122 F CB -0.179 38.781 39.000 -0.066 0.000 1.001 122 F HN 0.032 nan 8.300 nan 0.000 0.479 123 L N -0.568 120.796 121.223 0.237 0.000 2.042 123 L HA -0.247 4.094 4.340 0.000 0.000 0.210 123 L C 2.441 179.371 176.870 0.099 0.000 1.076 123 L CA 1.265 56.182 54.840 0.128 0.000 0.749 123 L CB -0.755 41.340 42.059 0.059 0.000 0.893 123 L HN 0.028 nan 8.230 nan 0.000 0.432 124 S N -1.851 113.888 115.700 0.065 0.000 2.387 124 S HA -0.139 4.331 4.470 0.000 0.000 0.226 124 S C 1.892 176.521 174.600 0.048 0.000 1.026 124 S CA 0.556 58.759 58.200 0.004 0.000 0.972 124 S CB -0.395 62.752 63.200 -0.089 0.000 0.814 124 S HN 0.424 nan 8.310 nan 0.000 0.477 125 H N 0.189 119.348 119.070 0.147 0.000 2.319 125 H HA -0.127 4.429 4.556 0.000 0.000 0.299 125 H C 2.649 178.051 175.328 0.123 0.000 1.092 125 H CA 1.457 57.611 56.048 0.177 0.000 1.302 125 H CB -0.714 29.213 29.762 0.274 0.000 1.373 125 H HN 0.447 nan 8.280 nan 0.000 0.497 126 C N 1.448 120.891 119.300 0.237 0.000 2.413 126 C HA -0.104 4.356 4.460 0.000 0.000 0.276 126 C C 2.634 177.682 174.990 0.096 0.000 1.248 126 C CA 0.994 60.097 59.018 0.142 0.000 1.742 126 C CB -0.563 27.250 27.740 0.123 0.000 2.017 126 C HN 0.507 nan 8.230 nan 0.000 0.481 127 E N 0.194 120.439 120.200 0.075 0.000 2.112 127 E HA -0.056 4.294 4.350 0.000 0.000 0.190 127 E C 2.382 179.008 176.600 0.044 0.000 0.979 127 E CA 0.665 57.092 56.400 0.044 0.000 0.814 127 E CB -0.438 29.275 29.700 0.021 0.000 0.762 127 E HN 0.596 nan 8.360 nan 0.000 0.460 128 R N 0.607 121.141 120.500 0.056 0.000 2.115 128 R HA 0.042 4.382 4.340 0.000 0.000 0.230 128 R C 2.432 178.773 176.300 0.070 0.000 1.111 128 R CA 0.378 56.510 56.100 0.054 0.000 0.976 128 R CB -0.629 29.698 30.300 0.045 0.000 0.870 128 R HN 0.268 nan 8.270 nan 0.000 0.445 129 I N 0.993 121.618 120.570 0.091 0.000 2.179 129 I HA -0.298 3.872 4.170 0.000 0.000 0.242 129 I C 2.174 178.323 176.117 0.052 0.000 1.088 129 I CA 1.515 62.862 61.300 0.078 0.000 1.357 129 I CB -0.196 37.854 38.000 0.083 0.000 1.051 129 I HN 0.120 nan 8.210 nan 0.000 0.409 130 K N 0.765 121.193 120.400 0.046 0.000 2.057 130 K HA -0.103 4.217 4.320 0.000 0.000 0.207 130 K C 2.156 178.772 176.600 0.027 0.000 1.049 130 K CA 1.498 57.805 56.287 0.032 0.000 0.931 130 K CB -0.253 32.263 32.500 0.027 0.000 0.714 130 K HN 0.298 nan 8.250 nan 0.000 0.440 131 A N 0.986 123.822 122.820 0.026 0.000 2.119 131 A HA -0.081 4.239 4.320 0.000 0.000 0.217 131 A C 1.868 179.468 177.584 0.026 0.000 1.153 131 A CA 1.680 53.729 52.037 0.020 0.000 0.692 131 A CB -0.343 18.666 19.000 0.014 0.000 0.799 131 A HN 0.440 nan 8.150 nan 0.000 0.458 132 T N -4.669 109.905 114.554 0.034 0.000 3.091 132 T HA 0.160 4.510 4.350 0.000 0.000 0.277 132 T C 0.168 174.889 174.700 0.035 0.000 0.996 132 T CA 0.192 62.314 62.100 0.037 0.000 0.897 132 T CB -0.391 68.505 68.868 0.047 0.000 1.109 132 T HN 0.409 nan 8.240 nan 0.000 0.534 133 N N 1.777 120.496 118.700 0.032 0.000 2.727 133 N HA -0.185 4.555 4.740 0.000 0.000 0.251 133 N C 1.112 176.640 175.510 0.030 0.000 1.040 133 N CA 0.912 53.979 53.050 0.027 0.000 0.712 133 N CB -1.747 36.753 38.487 0.022 0.000 0.912 133 N HN 1.091 nan 8.380 nan 0.000 0.545 134 G N -0.706 108.116 108.800 0.037 0.000 2.168 134 G HA2 -0.420 3.540 3.960 0.000 0.000 0.263 134 G HA3 -0.420 3.540 3.960 0.000 0.000 0.263 134 G C 1.030 175.958 174.900 0.046 0.000 0.977 134 G CA 1.187 46.311 45.100 0.040 0.000 0.659 134 G HN 0.562 nan 8.290 nan 0.000 0.533 135 K N -0.133 120.296 120.400 0.048 0.000 2.103 135 K HA 0.042 4.362 4.320 0.000 0.000 0.204 135 K C 0.627 177.270 176.600 0.071 0.000 1.052 135 K CA 0.900 57.218 56.287 0.051 0.000 0.945 135 K CB -0.005 32.522 32.500 0.046 0.000 0.722 135 K HN 0.390 nan 8.250 nan 0.000 0.443 136 D N 0.287 120.738 120.400 0.085 0.000 2.350 136 D HA 0.087 4.727 4.640 0.000 0.000 0.249 136 D C 0.582 176.977 176.300 0.159 0.000 1.119 136 D CA 0.313 54.380 54.000 0.111 0.000 0.886 136 D CB 1.001 41.860 40.800 0.099 0.000 1.195 136 D HN 0.039 nan 8.370 nan 0.000 0.437 137 R N 0.463 121.079 120.500 0.194 0.000 2.541 137 R HA 0.226 4.566 4.340 0.000 0.000 0.332 137 R C -0.607 175.936 176.300 0.406 0.000 0.951 137 R CA -0.168 56.088 56.100 0.261 0.000 1.136 137 R CB 1.017 31.423 30.300 0.177 0.000 1.449 137 R HN 0.124 nan 8.270 nan 0.000 0.531 138 V N 2.298 122.404 119.914 0.319 0.000 2.735 138 V HA 0.457 4.577 4.120 0.000 0.000 0.310 138 V C -0.716 175.453 176.094 0.125 0.000 1.061 138 V CA -0.833 61.658 62.300 0.319 0.000 0.913 138 V CB 2.836 34.802 31.823 0.238 0.000 1.005 138 V HN 0.035 nan 8.190 nan 0.000 0.428 139 I N 4.732 125.383 120.570 0.135 0.000 2.439 139 I HA 0.513 4.683 4.170 0.000 0.000 0.285 139 I C -0.405 175.803 176.117 0.151 0.000 1.021 139 I CA -0.308 60.994 61.300 0.003 0.000 1.091 139 I CB 1.618 39.505 38.000 -0.188 0.000 1.242 139 I HN 0.673 nan 8.210 nan 0.000 0.439 140 M N 6.701 126.313 119.600 0.021 0.000 2.393 140 M HA 0.434 4.914 4.480 0.000 0.000 0.316 140 M C -1.625 174.508 176.300 -0.279 0.000 1.087 140 M CA -0.498 54.813 55.300 0.020 0.000 0.937 140 M CB 2.084 34.722 32.600 0.064 0.000 1.668 140 M HN 0.642 nan 8.290 nan 0.000 0.438 141 H N 4.672 123.470 119.070 -0.453 0.000 2.529 141 H HA 0.736 5.292 4.556 0.000 0.000 0.348 141 H C -1.498 173.577 175.328 -0.421 0.000 1.079 141 H CA -0.618 54.891 56.048 -0.899 0.000 1.198 141 H CB 1.353 30.219 29.762 -1.493 0.000 1.521 141 H HN 0.964 nan 8.280 nan 0.000 0.514 142 C N 2.859 121.642 119.300 -0.861 0.000 3.318 142 C HA 0.432 4.892 4.460 0.000 0.000 0.322 142 C C -0.528 174.182 174.990 -0.465 0.000 1.398 142 C CA -0.955 57.642 59.018 -0.701 0.000 1.339 142 C CB 1.067 28.665 27.740 -0.237 0.000 1.668 142 C HN 1.032 nan 8.230 nan 0.000 0.462 143 H N 1.151 120.010 119.070 -0.351 0.000 2.588 143 H HA 0.482 5.038 4.556 0.000 0.000 0.223 143 H C 0.854 176.074 175.328 -0.179 0.000 1.804 143 H CA 0.064 56.008 56.048 -0.173 0.000 1.269 143 H CB 0.308 30.028 29.762 -0.070 0.000 1.670 143 H HN 0.921 nan 8.280 nan 0.000 0.539 144 A N 1.927 124.565 122.820 -0.303 0.000 2.505 144 A HA -0.022 4.298 4.320 0.000 0.000 0.271 144 A C 1.550 179.007 177.584 -0.212 0.000 1.112 144 A CA -0.130 51.533 52.037 -0.624 0.000 0.781 144 A CB -0.037 18.457 19.000 -0.843 0.000 1.059 144 A HN 0.644 nan 8.150 nan 0.000 0.508 145 T N 2.761 117.296 114.554 -0.032 0.000 2.607 145 T HA -0.202 4.148 4.350 0.000 0.000 0.267 145 T C 1.810 176.549 174.700 0.065 0.000 1.049 145 T CA 2.014 64.159 62.100 0.074 0.000 1.162 145 T CB -0.335 68.617 68.868 0.140 0.000 0.863 145 T HN 0.787 nan 8.240 nan 0.000 0.424 146 N N 0.989 119.723 118.700 0.056 0.000 2.142 146 N HA -0.031 4.709 4.740 0.000 0.000 0.186 146 N C 1.813 177.380 175.510 0.096 0.000 1.023 146 N CA 0.745 53.842 53.050 0.078 0.000 0.852 146 N CB -0.398 38.132 38.487 0.072 0.000 0.998 146 N HN 0.137 nan 8.380 nan 0.000 0.424 147 L N 1.839 123.082 121.223 0.033 0.000 2.042 147 L HA -0.068 4.272 4.340 0.000 0.000 0.210 147 L C 2.251 179.195 176.870 0.123 0.000 1.076 147 L CA 1.105 55.983 54.840 0.063 0.000 0.749 147 L CB -1.017 40.989 42.059 -0.088 0.000 0.893 147 L HN 0.130 nan 8.230 nan 0.000 0.432 148 I N -0.967 119.667 120.570 0.107 0.000 2.179 148 I HA -0.315 3.855 4.170 0.000 0.000 0.242 148 I C 2.585 178.933 176.117 0.385 0.000 1.088 148 I CA 1.220 62.647 61.300 0.211 0.000 1.357 148 I CB -0.524 37.598 38.000 0.204 0.000 1.051 148 I HN 0.218 nan 8.210 nan 0.000 0.409 149 A N 1.031 124.033 122.820 0.303 0.000 1.883 149 A HA -0.196 4.124 4.320 0.000 0.000 0.217 149 A C 2.302 180.116 177.584 0.382 0.000 1.186 149 A CA 1.583 53.805 52.037 0.309 0.000 0.624 149 A CB -0.996 18.096 19.000 0.153 0.000 0.822 149 A HN 0.413 nan 8.150 nan 0.000 0.444 150 L N 0.108 121.517 121.223 0.310 0.000 2.131 150 L HA -0.156 4.184 4.340 0.000 0.000 0.210 150 L C 2.802 179.887 176.870 0.359 0.000 1.092 150 L CA 1.674 56.679 54.840 0.275 0.000 0.759 150 L CB -0.978 41.213 42.059 0.220 0.000 0.903 150 L HN 0.679 nan 8.230 nan 0.000 0.435 151 T N -3.895 110.908 114.554 0.415 0.000 3.077 151 T HA -0.192 4.158 4.350 0.000 0.000 0.269 151 T C 1.190 176.009 174.700 0.198 0.000 1.146 151 T CA 0.913 63.157 62.100 0.240 0.000 1.091 151 T CB -0.420 68.367 68.868 -0.136 0.000 0.892 151 T HN 0.319 nan 8.240 nan 0.000 0.533 152 Y N -0.603 119.883 120.300 0.311 0.000 2.457 152 Y HA 0.555 5.105 4.550 0.000 0.000 0.263 152 Y C 1.907 177.891 175.900 0.140 0.000 1.164 152 Y CA -0.562 57.714 58.100 0.294 0.000 1.274 152 Y CB 0.674 39.243 38.460 0.182 0.000 1.097 152 Y HN 0.180 nan 8.280 nan 0.000 0.523 153 V N -1.168 118.877 119.914 0.218 0.000 3.332 153 V HA 0.182 4.302 4.120 0.000 0.000 0.263 153 V C 0.101 176.155 176.094 -0.066 0.000 1.562 153 V CA 0.026 62.360 62.300 0.056 0.000 1.040 153 V CB 0.718 32.567 31.823 0.043 0.000 0.857 153 V HN -0.030 nan 8.190 nan 0.000 0.428 154 L N 0.603 121.779 121.223 -0.078 0.000 2.352 154 L HA 0.489 4.829 4.340 0.000 0.000 0.269 154 L C 0.399 177.242 176.870 -0.045 0.000 1.034 154 L CA -0.357 54.369 54.840 -0.191 0.000 0.806 154 L CB 1.427 43.190 42.059 -0.493 0.000 1.244 154 L HN 0.130 nan 8.230 nan 0.000 0.447 155 E N 1.414 121.581 120.200 -0.055 0.000 2.415 155 E HA -0.044 4.306 4.350 0.000 0.000 0.260 155 E C -0.350 176.318 176.600 0.113 0.000 1.016 155 E CA 0.023 56.434 56.400 0.019 0.000 0.924 155 E CB 0.256 29.953 29.700 -0.006 0.000 0.961 155 E HN 0.467 nan 8.360 nan 0.000 0.459 156 N N 4.687 123.454 118.700 0.113 0.000 2.971 156 N HA -0.009 4.731 4.740 0.000 0.000 0.294 156 N C -1.160 174.377 175.510 0.045 0.000 1.210 156 N CA -0.016 53.098 53.050 0.107 0.000 1.157 156 N CB 0.203 38.682 38.487 -0.014 0.000 1.450 156 N HN 0.372 nan 8.380 nan 0.000 0.527 157 D N -0.750 119.703 120.400 0.087 0.000 2.757 157 D HA 0.187 4.827 4.640 0.000 0.000 0.249 157 D C 0.883 177.190 176.300 0.012 0.000 1.168 157 D CA -0.613 53.401 54.000 0.023 0.000 0.870 157 D CB 1.367 42.180 40.800 0.021 0.000 1.411 157 D HN -0.088 nan 8.370 nan 0.000 0.525 158 T N 2.053 116.573 114.554 -0.057 0.000 2.653 158 T HA -0.227 4.123 4.350 0.000 0.000 0.268 158 T C 1.806 176.451 174.700 -0.092 0.000 1.035 158 T CA 1.990 64.019 62.100 -0.119 0.000 1.154 158 T CB -0.291 68.491 68.868 -0.144 0.000 0.862 158 T HN 0.581 nan 8.240 nan 0.000 0.441 159 A N 0.827 123.612 122.820 -0.058 0.000 1.898 159 A HA -0.005 4.315 4.320 0.000 0.000 0.216 159 A C 2.661 180.197 177.584 -0.080 0.000 1.181 159 A CA 1.713 53.705 52.037 -0.075 0.000 0.620 159 A CB -0.948 18.032 19.000 -0.033 0.000 0.819 159 A HN 0.471 nan 8.150 nan 0.000 0.442 160 V N -2.621 117.276 119.914 -0.029 0.000 2.488 160 V HA -0.092 4.028 4.120 0.000 0.000 0.246 160 V C 2.102 178.170 176.094 -0.044 0.000 1.046 160 V CA 1.990 64.266 62.300 -0.040 0.000 1.053 160 V CB -0.762 31.039 31.823 -0.037 0.000 0.679 160 V HN 0.359 nan 8.190 nan 0.000 0.458 161 F N 2.060 121.936 119.950 -0.123 0.000 2.102 161 F HA -0.084 4.443 4.527 0.000 0.000 0.298 161 F C 2.604 178.296 175.800 -0.180 0.000 1.105 161 F CA 2.513 60.440 58.000 -0.123 0.000 1.239 161 F CB -0.771 38.149 39.000 -0.133 0.000 0.991 161 F HN 0.170 nan 8.300 nan 0.000 0.474 162 T N -0.357 114.153 114.554 -0.073 0.000 2.684 162 T HA -0.278 4.072 4.350 0.000 0.000 0.267 162 T C 1.973 176.319 174.700 -0.589 0.000 1.036 162 T CA 1.839 63.707 62.100 -0.387 0.000 1.148 162 T CB -0.326 68.178 68.868 -0.606 0.000 0.863 162 T HN 0.125 nan 8.240 nan 0.000 0.436 163 R N 0.909 121.162 120.500 -0.412 0.000 2.096 163 R HA -0.057 4.283 4.340 0.000 0.000 0.235 163 R C 2.404 178.695 176.300 -0.014 0.000 1.127 163 R CA 1.318 57.299 56.100 -0.199 0.000 0.968 163 R CB -0.420 29.858 30.300 -0.037 0.000 0.861 163 R HN 0.170 nan 8.270 nan 0.000 0.440 164 Q N 0.563 120.341 119.800 -0.036 0.000 2.050 164 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 164 Q C 2.201 178.244 176.000 0.071 0.000 0.980 164 Q CA 1.711 57.522 55.803 0.012 0.000 0.840 164 Q CB -0.327 28.371 28.738 -0.067 0.000 0.898 164 Q HN 0.432 nan 8.270 nan 0.000 0.424 165 L N -1.304 119.978 121.223 0.099 0.000 2.083 165 L HA -0.189 4.152 4.340 0.000 0.000 0.209 165 L C 2.198 179.258 176.870 0.317 0.000 1.083 165 L CA 0.817 55.800 54.840 0.239 0.000 0.752 165 L CB -0.499 41.775 42.059 0.359 0.000 0.899 165 L HN 0.293 nan 8.230 nan 0.000 0.433 166 W N 0.907 122.277 121.300 0.117 0.000 2.363 166 W HA -0.142 4.518 4.660 0.000 0.000 0.296 166 W C 2.497 179.000 176.519 -0.027 0.000 1.212 166 W CA 0.848 58.177 57.345 -0.026 0.000 1.260 166 W CB -0.647 28.795 29.460 -0.031 0.000 1.131 166 W HN 0.273 nan 8.180 nan 0.000 0.530 167 E N -1.196 119.145 120.200 0.235 0.000 2.208 167 E HA -0.055 4.295 4.350 0.000 0.000 0.193 167 E C 2.339 178.980 176.600 0.069 0.000 0.988 167 E CA 0.971 57.446 56.400 0.125 0.000 0.828 167 E CB -0.581 29.178 29.700 0.099 0.000 0.763 167 E HN 0.190 nan 8.360 nan 0.000 0.478 168 G N 0.113 108.958 108.800 0.074 0.000 2.776 168 G HA2 -0.061 3.899 3.960 0.000 0.000 0.209 168 G HA3 -0.061 3.899 3.960 0.000 0.000 0.209 168 G C 0.248 175.170 174.900 0.037 0.000 1.145 168 G CA 0.136 45.257 45.100 0.035 0.000 0.791 168 G HN 0.023 nan 8.290 nan 0.000 0.530 169 S N -1.957 113.767 115.700 0.041 0.000 2.582 169 S HA 0.225 4.695 4.470 0.000 0.000 0.296 169 S C 0.838 175.424 174.600 -0.024 0.000 1.118 169 S CA -0.510 57.700 58.200 0.016 0.000 0.947 169 S CB 0.965 64.187 63.200 0.036 0.000 1.131 169 S HN 0.086 nan 8.310 nan 0.000 0.453 170 T N 2.451 116.980 114.554 -0.041 0.000 2.680 170 T HA -0.232 4.118 4.350 0.000 0.000 0.268 170 T C 1.864 176.467 174.700 -0.162 0.000 1.033 170 T CA 2.143 64.193 62.100 -0.084 0.000 1.152 170 T CB -0.290 68.539 68.868 -0.065 0.000 0.859 170 T HN 0.856 nan 8.240 nan 0.000 0.452 171 E N 0.422 120.525 120.200 -0.163 0.000 2.409 171 E HA -0.095 4.255 4.350 0.000 0.000 0.198 171 E C 2.103 178.516 176.600 -0.312 0.000 1.024 171 E CA 0.881 57.136 56.400 -0.243 0.000 0.861 171 E CB -0.816 28.791 29.700 -0.155 0.000 0.788 171 E HN 0.502 nan 8.360 nan 0.000 0.521 172 C N 1.306 120.426 119.300 -0.300 0.000 2.413 172 C HA -0.131 4.329 4.460 0.000 0.000 0.276 172 C C 2.484 176.969 174.990 -0.842 0.000 1.248 172 C CA 0.489 59.157 59.018 -0.584 0.000 1.742 172 C CB -1.104 26.425 27.740 -0.350 0.000 2.017 172 C HN 0.549 nan 8.230 nan 0.000 0.481 173 L N 1.213 121.989 121.223 -0.745 0.000 2.042 173 L HA -0.115 4.225 4.340 0.000 0.000 0.210 173 L C 2.453 178.967 176.870 -0.594 0.000 1.076 173 L CA 2.124 56.338 54.840 -1.043 0.000 0.749 173 L CB -1.150 40.312 42.059 -0.995 0.000 0.893 173 L HN 0.252 nan 8.230 nan 0.000 0.432 174 V N -0.888 118.735 119.914 -0.486 0.000 2.358 174 V HA -0.212 3.908 4.120 0.000 0.000 0.246 174 V C 2.680 178.639 176.094 -0.226 0.000 1.047 174 V CA 1.386 63.466 62.300 -0.367 0.000 1.035 174 V CB -0.474 31.012 31.823 -0.561 0.000 0.658 174 V HN 0.275 nan 8.190 nan 0.000 0.452 175 V N -0.028 119.746 119.914 -0.232 0.000 2.379 175 V HA -0.064 4.056 4.120 0.000 0.000 0.245 175 V C 1.122 177.294 176.094 0.129 0.000 1.044 175 V CA 1.597 63.874 62.300 -0.037 0.000 1.036 175 V CB -0.527 31.319 31.823 0.037 0.000 0.664 175 V HN 0.718 nan 8.190 nan 0.000 0.453 176 F N -1.078 118.934 119.950 0.103 0.000 2.584 176 F HA 0.540 5.067 4.527 0.000 0.000 0.328 176 F C -1.881 174.107 175.800 0.313 0.000 1.407 176 F CA -2.736 55.376 58.000 0.187 0.000 1.145 176 F CB 0.001 39.114 39.000 0.189 0.000 1.440 176 F HN -0.041 nan 8.300 nan 0.000 0.580 177 P HA -0.148 nan 4.420 nan 0.000 0.220 177 P C 0.440 177.995 177.300 0.425 0.000 1.148 177 P CA 1.340 64.558 63.100 0.196 0.000 0.803 177 P CB 0.373 32.094 31.700 0.034 0.000 0.782 178 D N -0.441 120.185 120.400 0.375 0.000 2.349 178 D HA 0.163 4.803 4.640 0.000 0.000 0.224 178 D C 1.440 178.036 176.300 0.493 0.000 1.029 178 D CA 0.919 55.128 54.000 0.349 0.000 0.879 178 D CB -0.104 40.817 40.800 0.202 0.000 0.906 178 D HN 0.183 nan 8.370 nan 0.000 0.528 179 G N 0.453 109.593 108.800 0.566 0.000 2.741 179 G HA2 -0.209 3.751 3.960 0.000 0.000 0.222 179 G HA3 -0.209 3.751 3.960 0.000 0.000 0.222 179 G C -0.422 174.550 174.900 0.119 0.000 1.364 179 G CA -0.250 45.061 45.100 0.351 0.000 0.866 179 G HN 0.547 nan 8.290 nan 0.000 0.555 180 V N 0.327 120.127 119.914 -0.190 0.000 2.487 180 V HA 0.866 4.986 4.120 0.000 0.000 0.298 180 V C 0.757 176.496 176.094 -0.591 0.000 1.028 180 V CA 0.710 62.791 62.300 -0.365 0.000 0.860 180 V CB 1.335 32.929 31.823 -0.382 0.000 0.991 180 V HN 2.300 nan 8.190 nan 0.000 0.427 181 G N 6.685 115.047 108.800 -0.730 0.000 2.395 181 G HA2 0.593 4.553 3.960 0.000 0.000 0.283 181 G HA3 0.593 4.553 3.960 0.000 0.000 0.283 181 G C -0.559 174.127 174.900 -0.355 0.000 1.178 181 G CA -0.641 44.080 45.100 -0.631 0.000 0.837 181 G HN 0.779 nan 8.290 nan 0.000 0.518 182 I N 1.857 122.254 120.570 -0.288 0.000 2.404 182 I HA 0.382 4.552 4.170 0.000 0.000 0.293 182 I C 0.108 176.122 176.117 -0.172 0.000 0.992 182 I CA -0.734 60.407 61.300 -0.264 0.000 1.149 182 I CB 1.308 39.137 38.000 -0.285 0.000 1.315 182 I HN 0.221 nan 8.210 nan 0.000 0.446 183 L N 6.490 127.620 121.223 -0.155 0.000 2.416 183 L HA 0.489 4.829 4.340 0.000 0.000 0.262 183 L C -1.976 174.791 176.870 -0.171 0.000 1.093 183 L CA -1.673 53.072 54.840 -0.159 0.000 0.801 183 L CB 1.235 43.170 42.059 -0.207 0.000 1.191 183 L HN 0.361 nan 8.230 nan 0.000 0.459 184 P HA -0.077 nan 4.420 nan 0.000 0.272 184 P C -0.909 176.330 177.300 -0.101 0.000 1.230 184 P CA -0.458 62.592 63.100 -0.084 0.000 0.788 184 P CB 0.380 32.055 31.700 -0.042 0.000 0.949 185 W N 3.190 124.375 121.300 -0.192 0.000 2.231 185 W HA 0.179 4.839 4.660 0.000 0.000 0.341 185 W C -0.555 175.853 176.519 -0.185 0.000 1.298 185 W CA 0.587 57.827 57.345 -0.175 0.000 1.266 185 W CB 0.094 29.565 29.460 0.018 0.000 1.172 185 W HN 0.230 nan 8.180 nan 0.000 0.568 186 M N 5.074 123.991 119.600 -1.139 0.000 2.618 186 M HA 0.254 4.734 4.480 0.000 0.000 0.281 186 M C -0.820 174.509 176.300 -1.618 0.000 1.267 186 M CA -1.378 53.307 55.300 -1.026 0.000 0.845 186 M CB 1.609 33.786 32.600 -0.705 0.000 1.732 186 M HN -0.055 nan 8.290 nan 0.000 0.461 187 V N 3.836 123.203 119.914 -0.912 0.000 2.529 187 V HA 0.141 4.261 4.120 0.000 0.000 0.292 187 V C -1.870 173.911 176.094 -0.522 0.000 1.028 187 V CA -0.719 61.222 62.300 -0.598 0.000 1.074 187 V CB -0.050 31.674 31.823 -0.164 0.000 0.958 187 V HN 0.588 nan 8.190 nan 0.000 0.481 188 P HA 0.281 nan 4.420 nan 0.000 0.274 188 P C 0.657 177.901 177.300 -0.093 0.000 1.246 188 P CA 0.545 63.492 63.100 -0.255 0.000 0.795 188 P CB 1.017 32.781 31.700 0.107 0.000 1.006 189 G N -0.345 108.439 108.800 -0.028 0.000 2.136 189 G HA2 -0.169 3.791 3.960 0.000 0.000 0.242 189 G HA3 -0.169 3.791 3.960 0.000 0.000 0.242 189 G C 0.222 175.107 174.900 -0.026 0.000 0.989 189 G CA 0.443 45.560 45.100 0.028 0.000 0.682 189 G HN 0.936 nan 8.290 nan 0.000 0.522 190 T N -3.581 110.919 114.554 -0.089 0.000 2.949 190 T HA 0.644 4.994 4.350 0.000 0.000 0.287 190 T C 0.676 175.322 174.700 -0.090 0.000 1.034 190 T CA 0.284 62.329 62.100 -0.090 0.000 1.018 190 T CB 1.945 70.736 68.868 -0.130 0.000 1.135 190 T HN -0.124 nan 8.240 nan 0.000 0.532 191 D N 0.033 120.392 120.400 -0.070 0.000 2.183 191 D HA 0.012 4.652 4.640 0.000 0.000 0.203 191 D C 1.718 177.963 176.300 -0.091 0.000 0.969 191 D CA 0.856 54.821 54.000 -0.059 0.000 0.842 191 D CB 0.079 40.856 40.800 -0.037 0.000 0.957 191 D HN 0.666 nan 8.370 nan 0.000 0.484 192 E N 0.421 120.551 120.200 -0.117 0.000 2.072 192 E HA -0.084 4.266 4.350 0.000 0.000 0.191 192 E C 1.983 178.461 176.600 -0.203 0.000 0.985 192 E CA 0.392 56.708 56.400 -0.139 0.000 0.801 192 E CB -0.145 29.474 29.700 -0.136 0.000 0.750 192 E HN 0.316 nan 8.360 nan 0.000 0.452 193 I N 0.299 120.698 120.570 -0.284 0.000 2.439 193 I HA -0.129 4.041 4.170 0.000 0.000 0.251 193 I C 2.004 177.945 176.117 -0.293 0.000 1.139 193 I CA 1.129 62.166 61.300 -0.438 0.000 1.438 193 I CB -0.259 37.294 38.000 -0.745 0.000 1.085 193 I HN 0.200 nan 8.210 nan 0.000 0.427 194 G N -0.095 108.596 108.800 -0.181 0.000 2.459 194 G HA2 -0.346 3.614 3.960 0.000 0.000 0.217 194 G HA3 -0.346 3.614 3.960 0.000 0.000 0.217 194 G C 1.465 176.302 174.900 -0.104 0.000 1.183 194 G CA 0.818 45.852 45.100 -0.110 0.000 0.776 194 G HN 0.352 nan 8.290 nan 0.000 0.552 195 Q N 0.144 119.888 119.800 -0.093 0.000 2.061 195 Q HA 0.025 4.365 4.340 0.000 0.000 0.204 195 Q C 2.893 178.840 176.000 -0.089 0.000 0.984 195 Q CA 1.972 57.731 55.803 -0.073 0.000 0.846 195 Q CB -0.432 28.267 28.738 -0.065 0.000 0.902 195 Q HN 0.453 nan 8.270 nan 0.000 0.421 196 A N -0.742 122.002 122.820 -0.126 0.000 1.902 196 A HA -0.196 4.124 4.320 0.000 0.000 0.217 196 A C 2.237 179.756 177.584 -0.107 0.000 1.181 196 A CA 1.947 53.909 52.037 -0.125 0.000 0.623 196 A CB -0.939 17.953 19.000 -0.180 0.000 0.818 196 A HN 0.425 nan 8.150 nan 0.000 0.443 197 T N 0.262 114.741 114.554 -0.125 0.000 2.708 197 T HA -0.005 4.345 4.350 0.000 0.000 0.266 197 T C 2.253 176.882 174.700 -0.118 0.000 1.037 197 T CA 1.579 63.605 62.100 -0.123 0.000 1.146 197 T CB -0.475 68.253 68.868 -0.234 0.000 0.865 197 T HN 0.596 nan 8.240 nan 0.000 0.435 198 A N 1.249 124.008 122.820 -0.102 0.000 1.940 198 A HA -0.168 4.152 4.320 0.000 0.000 0.219 198 A C 2.338 179.900 177.584 -0.037 0.000 1.176 198 A CA 1.384 53.386 52.037 -0.059 0.000 0.631 198 A CB -0.629 18.351 19.000 -0.032 0.000 0.814 198 A HN 0.397 nan 8.150 nan 0.000 0.446 199 Q N -0.712 119.065 119.800 -0.039 0.000 2.050 199 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 199 Q C 1.932 177.925 176.000 -0.012 0.000 0.980 199 Q CA 1.547 57.335 55.803 -0.026 0.000 0.840 199 Q CB -0.200 28.517 28.738 -0.035 0.000 0.898 199 Q HN 0.655 nan 8.270 nan 0.000 0.424 200 E N -0.103 120.096 120.200 -0.001 0.000 2.153 200 E HA -0.125 4.225 4.350 0.000 0.000 0.194 200 E C 1.808 178.456 176.600 0.079 0.000 0.988 200 E CA 0.614 57.055 56.400 0.069 0.000 0.811 200 E CB -0.042 29.687 29.700 0.048 0.000 0.746 200 E HN 0.333 nan 8.360 nan 0.000 0.466 201 M N 0.576 120.183 119.600 0.012 0.000 2.549 201 M HA -0.110 4.370 4.480 0.000 0.000 0.260 201 M C 1.707 177.998 176.300 -0.014 0.000 1.076 201 M CA 1.118 56.419 55.300 0.002 0.000 1.090 201 M CB -0.571 32.015 32.600 -0.023 0.000 1.418 201 M HN 0.114 nan 8.290 nan 0.000 0.486 202 Q N -0.420 119.361 119.800 -0.032 0.000 2.311 202 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 202 Q C 1.394 177.334 176.000 -0.100 0.000 0.954 202 Q CA 0.943 56.719 55.803 -0.046 0.000 0.885 202 Q CB 0.153 28.868 28.738 -0.038 0.000 0.963 202 Q HN 0.474 nan 8.270 nan 0.000 0.471 203 K N -0.911 119.369 120.400 -0.200 0.000 2.412 203 K HA 0.162 4.482 4.320 0.000 0.000 0.202 203 K C -0.492 175.745 176.600 -0.604 0.000 1.102 203 K CA 0.121 56.156 56.287 -0.421 0.000 1.027 203 K CB 0.832 32.975 32.500 -0.595 0.000 0.931 203 K HN 0.161 nan 8.250 nan 0.000 0.557 204 H N -1.800 117.278 119.070 0.013 0.000 2.928 204 H HA 0.133 4.689 4.556 0.000 0.000 0.371 204 H C 0.296 175.628 175.328 0.006 0.000 1.186 204 H CA -0.700 55.359 56.048 0.019 0.000 1.134 204 H CB 1.931 31.685 29.762 -0.013 0.000 1.824 204 H HN -0.082 nan 8.280 nan 0.000 0.554 205 S N 0.772 116.559 115.700 0.145 0.000 2.535 205 S HA 0.192 4.662 4.470 0.000 0.000 0.214 205 S C -0.030 174.576 174.600 0.010 0.000 0.980 205 S CA 0.005 58.247 58.200 0.071 0.000 0.907 205 S CB 0.340 63.592 63.200 0.087 0.000 0.790 205 S HN 0.193 nan 8.310 nan 0.000 0.510 206 L N 2.197 123.405 121.223 -0.025 0.000 2.385 206 L HA 0.679 5.019 4.340 0.000 0.000 0.273 206 L C -1.072 175.704 176.870 -0.157 0.000 0.990 206 L CA -0.943 53.810 54.840 -0.145 0.000 0.821 206 L CB 1.891 43.768 42.059 -0.303 0.000 1.279 206 L HN 0.079 nan 8.230 nan 0.000 0.412 207 V N 5.082 124.898 119.914 -0.164 0.000 2.577 207 V HA 0.492 4.612 4.120 0.000 0.000 0.303 207 V C -0.174 175.795 176.094 -0.208 0.000 1.042 207 V CA -0.661 61.535 62.300 -0.174 0.000 0.872 207 V CB 2.256 34.004 31.823 -0.124 0.000 0.998 207 V HN 0.504 nan 8.190 nan 0.000 0.423 208 L N 3.650 124.730 121.223 -0.240 0.000 2.325 208 L HA 0.497 4.837 4.340 0.000 0.000 0.279 208 L C -1.110 175.759 176.870 -0.001 0.000 1.054 208 L CA -0.343 54.355 54.840 -0.237 0.000 0.804 208 L CB 1.550 43.325 42.059 -0.473 0.000 1.200 208 L HN 0.597 nan 8.230 nan 0.000 0.436 209 W N 3.958 125.104 121.300 -0.256 0.000 2.299 209 W HA 0.383 5.043 4.660 0.000 0.000 0.319 209 W C -2.139 174.225 176.519 -0.257 0.000 1.008 209 W CA -3.178 54.002 57.345 -0.276 0.000 1.384 209 W CB 0.274 29.556 29.460 -0.297 0.000 1.220 209 W HN 0.173 nan 8.180 nan 0.000 0.402 210 P HA -0.109 nan 4.420 nan 0.000 0.263 210 P C 0.056 177.047 177.300 -0.514 0.000 1.175 210 P CA 0.835 63.546 63.100 -0.649 0.000 0.761 210 P CB 0.074 31.108 31.700 -1.110 0.000 0.794 211 F N -1.635 118.285 119.950 -0.050 0.000 3.048 211 F HA -0.315 4.212 4.527 0.000 0.000 0.287 211 F C 1.084 177.024 175.800 0.233 0.000 0.796 211 F CA 1.017 59.025 58.000 0.012 0.000 1.111 211 F CB -2.212 36.772 39.000 -0.026 0.000 1.320 211 F HN 0.605 nan 8.300 nan 0.000 0.430 212 H N -1.522 117.654 119.070 0.177 0.000 1.985 212 H HA 0.570 5.126 4.556 0.000 0.000 0.159 212 H C 1.265 176.608 175.328 0.024 0.000 1.010 212 H CA 0.426 56.553 56.048 0.131 0.000 1.075 212 H CB 1.326 31.256 29.762 0.280 0.000 0.963 212 H HN 0.227 nan 8.280 nan 0.000 0.330 213 G N 0.678 109.675 108.800 0.329 0.000 2.392 213 G HA2 0.337 4.297 3.960 0.000 0.000 0.260 213 G HA3 0.337 4.297 3.960 0.000 0.000 0.260 213 G C -1.958 172.920 174.900 -0.036 0.000 1.226 213 G CA 0.068 45.256 45.100 0.147 0.000 0.913 213 G HN 0.383 nan 8.290 nan 0.000 0.483 214 V N -0.635 119.189 119.914 -0.150 0.000 3.040 214 V HA 0.910 5.030 4.120 0.000 0.000 0.312 214 V C -1.649 174.279 176.094 -0.277 0.000 1.115 214 V CA -0.983 61.172 62.300 -0.241 0.000 0.998 214 V CB 1.962 33.597 31.823 -0.314 0.000 1.042 214 V HN 0.691 nan 8.190 nan 0.000 0.433 215 F N 2.427 122.119 119.950 -0.430 0.000 2.529 215 F HA 0.877 5.404 4.527 0.000 0.000 0.320 215 F C 0.567 176.195 175.800 -0.287 0.000 1.118 215 F CA -0.106 57.655 58.000 -0.399 0.000 0.915 215 F CB 2.395 41.070 39.000 -0.542 0.000 1.161 215 F HN 0.696 nan 8.300 nan 0.000 0.445 216 G N 0.668 109.400 108.800 -0.113 0.000 2.619 216 G HA2 0.564 4.524 3.960 0.000 0.000 0.296 216 G HA3 0.564 4.524 3.960 0.000 0.000 0.296 216 G C -1.757 173.125 174.900 -0.030 0.000 1.334 216 G CA -0.803 44.252 45.100 -0.076 0.000 0.934 216 G HN 0.597 nan 8.290 nan 0.000 0.476 217 S N -1.235 114.463 115.700 -0.004 0.000 2.542 217 S HA 0.924 5.394 4.470 0.000 0.000 0.293 217 S C 0.019 174.652 174.600 0.054 0.000 1.089 217 S CA 0.176 58.385 58.200 0.015 0.000 0.961 217 S CB 1.677 64.879 63.200 0.003 0.000 1.062 217 S HN 1.764 nan 8.310 nan 0.000 0.483 218 G N 2.310 111.159 108.800 0.082 0.000 2.559 218 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 218 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 218 G C -2.842 172.126 174.900 0.114 0.000 1.424 218 G CA -0.867 44.291 45.100 0.097 0.000 0.786 218 G HN 0.407 nan 8.290 nan 0.000 0.485 219 P HA 0.068 nan 4.420 nan 0.000 0.219 219 P C 0.961 178.331 177.300 0.116 0.000 1.150 219 P CA 1.623 64.783 63.100 0.100 0.000 0.814 219 P CB 0.151 31.896 31.700 0.075 0.000 0.787 220 T N -4.951 109.677 114.554 0.124 0.000 2.865 220 T HA 0.368 4.718 4.350 0.000 0.000 0.294 220 T C 0.780 175.584 174.700 0.173 0.000 1.119 220 T CA -0.839 61.347 62.100 0.143 0.000 1.007 220 T CB 0.769 69.696 68.868 0.099 0.000 1.225 220 T HN -0.309 nan 8.240 nan 0.000 0.515 221 L N 0.994 122.337 121.223 0.199 0.000 2.012 221 L HA -0.026 4.314 4.340 0.000 0.000 0.210 221 L C 2.207 179.195 176.870 0.196 0.000 1.073 221 L CA 1.926 56.888 54.840 0.204 0.000 0.748 221 L CB -1.402 40.777 42.059 0.201 0.000 0.891 221 L HN 0.769 nan 8.230 nan 0.000 0.431 222 D N -0.659 119.831 120.400 0.150 0.000 2.117 222 D HA -0.159 4.481 4.640 0.000 0.000 0.197 222 D C 2.113 178.528 176.300 0.191 0.000 0.987 222 D CA 1.056 55.139 54.000 0.140 0.000 0.829 222 D CB 0.072 40.921 40.800 0.081 0.000 0.961 222 D HN 0.434 nan 8.370 nan 0.000 0.460 223 E N 0.061 120.356 120.200 0.159 0.000 2.152 223 E HA -0.068 4.282 4.350 0.000 0.000 0.192 223 E C 2.036 178.737 176.600 0.168 0.000 0.983 223 E CA 0.821 57.312 56.400 0.151 0.000 0.818 223 E CB -0.328 29.443 29.700 0.118 0.000 0.758 223 E HN 0.274 nan 8.360 nan 0.000 0.467 224 T N 1.403 116.063 114.554 0.178 0.000 2.737 224 T HA -0.108 4.242 4.350 0.000 0.000 0.265 224 T C 1.622 176.434 174.700 0.188 0.000 1.038 224 T CA 0.849 63.042 62.100 0.155 0.000 1.144 224 T CB -0.467 68.492 68.868 0.151 0.000 0.866 224 T HN 0.147 nan 8.240 nan 0.000 0.434 225 F N 2.069 122.090 119.950 0.118 0.000 2.126 225 F HA -0.014 4.513 4.527 0.000 0.000 0.299 225 F C 2.418 178.318 175.800 0.166 0.000 1.096 225 F CA 1.351 59.448 58.000 0.161 0.000 1.255 225 F CB -0.592 38.506 39.000 0.163 0.000 0.997 225 F HN 0.197 nan 8.300 nan 0.000 0.479 226 G N 0.362 109.407 108.800 0.409 0.000 2.432 226 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 226 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 226 G C 1.511 176.514 174.900 0.170 0.000 1.135 226 G CA 0.988 46.265 45.100 0.295 0.000 0.767 226 G HN 0.438 nan 8.290 nan 0.000 0.550 227 L N 0.554 121.854 121.223 0.128 0.000 2.027 227 L HA 0.156 4.496 4.340 0.000 0.000 0.206 227 L C 2.636 179.503 176.870 -0.005 0.000 1.074 227 L CA 1.347 56.246 54.840 0.099 0.000 0.745 227 L CB -0.421 41.685 42.059 0.079 0.000 0.898 227 L HN 0.232 nan 8.230 nan 0.000 0.433 228 I N -0.213 120.292 120.570 -0.109 0.000 2.179 228 I HA -0.264 3.906 4.170 0.000 0.000 0.242 228 I C 2.188 178.149 176.117 -0.260 0.000 1.088 228 I CA 1.576 62.711 61.300 -0.276 0.000 1.357 228 I CB -0.498 37.262 38.000 -0.400 0.000 1.051 228 I HN 0.348 nan 8.210 nan 0.000 0.409 229 D N 0.569 120.894 120.400 -0.124 0.000 2.149 229 D HA -0.165 4.475 4.640 0.000 0.000 0.198 229 D C 2.096 178.455 176.300 0.100 0.000 0.990 229 D CA 1.562 55.614 54.000 0.086 0.000 0.839 229 D CB 0.027 40.973 40.800 0.243 0.000 0.948 229 D HN 0.202 nan 8.370 nan 0.000 0.460 230 T N -0.248 114.378 114.554 0.120 0.000 2.674 230 T HA -0.115 4.235 4.350 0.000 0.000 0.265 230 T C 1.962 176.786 174.700 0.206 0.000 1.039 230 T CA 1.768 63.979 62.100 0.185 0.000 1.150 230 T CB -0.582 68.440 68.868 0.256 0.000 0.864 230 T HN 0.242 nan 8.240 nan 0.000 0.427 231 A N 1.470 124.376 122.820 0.143 0.000 1.908 231 A HA -0.164 4.156 4.320 0.000 0.000 0.218 231 A C 2.209 179.791 177.584 -0.002 0.000 1.181 231 A CA 2.119 54.173 52.037 0.029 0.000 0.627 231 A CB -0.628 18.174 19.000 -0.330 0.000 0.818 231 A HN 0.494 nan 8.150 nan 0.000 0.445 232 E N -0.021 120.125 120.200 -0.090 0.000 2.208 232 E HA -0.159 4.191 4.350 0.000 0.000 0.193 232 E C 1.886 178.513 176.600 0.045 0.000 0.988 232 E CA 1.584 57.930 56.400 -0.090 0.000 0.828 232 E CB -0.123 29.406 29.700 -0.284 0.000 0.763 232 E HN 0.451 nan 8.360 nan 0.000 0.478 233 K N -0.072 120.384 120.400 0.093 0.000 2.097 233 K HA 0.023 4.343 4.320 0.000 0.000 0.205 233 K C 2.174 178.825 176.600 0.085 0.000 1.050 233 K CA 1.573 57.924 56.287 0.106 0.000 0.938 233 K CB -0.866 31.703 32.500 0.115 0.000 0.718 233 K HN 0.080 nan 8.250 nan 0.000 0.442 234 S N -0.411 115.352 115.700 0.105 0.000 2.368 234 S HA -0.060 4.410 4.470 0.000 0.000 0.225 234 S C 1.950 176.591 174.600 0.068 0.000 1.030 234 S CA 1.283 59.544 58.200 0.102 0.000 0.999 234 S CB -0.576 62.731 63.200 0.179 0.000 0.844 234 S HN 0.460 nan 8.310 nan 0.000 0.459 235 A N 0.952 123.818 122.820 0.077 0.000 1.908 235 A HA -0.191 4.129 4.320 0.000 0.000 0.218 235 A C 2.162 179.773 177.584 0.046 0.000 1.181 235 A CA 1.933 54.012 52.037 0.070 0.000 0.627 235 A CB -1.013 18.035 19.000 0.080 0.000 0.818 235 A HN 0.731 nan 8.150 nan 0.000 0.445 236 Q N -0.283 119.547 119.800 0.050 0.000 2.135 236 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 236 Q C 1.958 177.964 176.000 0.011 0.000 0.981 236 Q CA 1.983 57.813 55.803 0.045 0.000 0.856 236 Q CB -0.218 28.560 28.738 0.067 0.000 0.902 236 Q HN 0.431 nan 8.270 nan 0.000 0.425 237 V N 1.019 120.932 119.914 -0.002 0.000 2.295 237 V HA -0.285 3.835 4.120 0.000 0.000 0.246 237 V C 2.353 178.375 176.094 -0.119 0.000 1.049 237 V CA 1.586 63.862 62.300 -0.040 0.000 1.024 237 V CB -0.543 31.263 31.823 -0.028 0.000 0.648 237 V HN 0.392 nan 8.190 nan 0.000 0.447 238 L N -0.376 120.756 121.223 -0.151 0.000 2.012 238 L HA -0.173 4.167 4.340 0.000 0.000 0.210 238 L C 2.499 179.151 176.870 -0.364 0.000 1.073 238 L CA 1.233 55.847 54.840 -0.378 0.000 0.748 238 L CB -0.804 41.095 42.059 -0.267 0.000 0.891 238 L HN 0.193 nan 8.230 nan 0.000 0.431 239 V N -0.036 119.831 119.914 -0.079 0.000 2.392 239 V HA -0.319 3.801 4.120 0.000 0.000 0.249 239 V C 2.490 178.578 176.094 -0.010 0.000 1.059 239 V CA 1.869 64.186 62.300 0.028 0.000 1.051 239 V CB -0.564 31.300 31.823 0.068 0.000 0.658 239 V HN 0.429 nan 8.190 nan 0.000 0.455 240 K N -0.477 119.895 120.400 -0.048 0.000 2.062 240 K HA -0.087 4.233 4.320 0.000 0.000 0.205 240 K C 2.063 178.626 176.600 -0.062 0.000 1.051 240 K CA 1.222 57.488 56.287 -0.035 0.000 0.941 240 K CB -0.355 32.127 32.500 -0.029 0.000 0.719 240 K HN 0.312 nan 8.250 nan 0.000 0.440 241 V N 0.744 120.567 119.914 -0.152 0.000 2.295 241 V HA -0.275 3.845 4.120 0.000 0.000 0.246 241 V C 1.915 177.947 176.094 -0.103 0.000 1.049 241 V CA 1.721 63.917 62.300 -0.173 0.000 1.024 241 V CB -0.631 31.020 31.823 -0.288 0.000 0.648 241 V HN 0.309 nan 8.190 nan 0.000 0.447 242 Y N 0.275 120.574 120.300 -0.001 0.000 2.242 242 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 242 Y C 2.762 178.662 175.900 -0.001 0.000 1.137 242 Y CA 0.975 59.073 58.100 -0.004 0.000 1.181 242 Y CB -0.299 38.156 38.460 -0.008 0.000 0.989 242 Y HN 0.195 nan 8.280 nan 0.000 0.527 243 S N -0.081 115.695 115.700 0.126 0.000 2.474 243 S HA -0.121 4.349 4.470 0.000 0.000 0.235 243 S C 1.513 176.143 174.600 0.049 0.000 0.997 243 S CA 0.985 59.228 58.200 0.073 0.000 0.949 243 S CB -0.219 63.010 63.200 0.048 0.000 0.766 243 S HN 0.448 nan 8.310 nan 0.000 0.517 244 M N 0.190 119.814 119.600 0.041 0.000 2.431 244 M HA 0.214 4.694 4.480 0.000 0.000 0.237 244 M C 1.420 177.743 176.300 0.038 0.000 1.130 244 M CA 0.290 55.606 55.300 0.027 0.000 1.002 244 M CB 0.590 33.195 32.600 0.008 0.000 1.524 244 M HN 0.478 nan 8.290 nan 0.000 0.482 245 G N 0.171 109.008 108.800 0.062 0.000 2.211 245 G HA2 -0.040 3.920 3.960 0.000 0.000 0.201 245 G HA3 -0.040 3.920 3.960 0.000 0.000 0.201 245 G C 0.372 175.325 174.900 0.090 0.000 0.997 245 G CA -0.332 44.805 45.100 0.062 0.000 0.652 245 G HN 0.881 nan 8.290 nan 0.000 0.500 246 G N -0.811 108.064 108.800 0.125 0.000 2.555 246 G HA2 0.274 4.234 3.960 0.000 0.000 0.686 246 G HA3 0.274 4.234 3.960 0.000 0.000 0.686 246 G C -0.107 174.846 174.900 0.089 0.000 1.275 246 G CA -0.118 45.089 45.100 0.178 0.000 0.871 246 G HN 1.013 nan 8.290 nan 0.000 0.603 247 M N 1.000 120.657 119.600 0.095 0.000 2.246 247 M HA 0.203 4.683 4.480 0.000 0.000 0.350 247 M C 1.623 177.946 176.300 0.039 0.000 1.406 247 M CA 0.584 55.910 55.300 0.043 0.000 1.089 247 M CB 0.894 33.525 32.600 0.051 0.000 1.782 247 M HN 0.709 nan 8.290 nan 0.000 0.457 248 K N 2.963 123.377 120.400 0.023 0.000 2.354 248 K HA 0.080 4.400 4.320 0.000 0.000 0.194 248 K C 0.007 176.618 176.600 0.018 0.000 1.045 248 K CA 0.467 56.767 56.287 0.021 0.000 1.026 248 K CB 0.714 33.224 32.500 0.017 0.000 0.866 248 K HN 0.734 nan 8.250 nan 0.000 0.530 249 Q N -0.069 119.740 119.800 0.016 0.000 2.482 249 Q HA 0.351 4.691 4.340 0.000 0.000 0.286 249 Q C -1.301 174.708 176.000 0.015 0.000 1.007 249 Q CA -0.752 55.060 55.803 0.016 0.000 0.801 249 Q CB 1.906 30.652 28.738 0.013 0.000 1.455 249 Q HN 0.015 nan 8.270 nan 0.000 0.398 250 T N -0.531 114.034 114.554 0.019 0.000 2.693 250 T HA 0.513 4.863 4.350 0.000 0.000 0.304 250 T C -1.070 173.645 174.700 0.026 0.000 1.471 250 T CA -0.707 61.406 62.100 0.021 0.000 0.993 250 T CB 1.026 69.913 68.868 0.031 0.000 1.554 250 T HN 0.558 nan 8.240 nan 0.000 0.496 251 I N 3.570 124.159 120.570 0.031 0.000 2.587 251 I HA 0.238 4.408 4.170 0.000 0.000 0.284 251 I C 1.205 177.349 176.117 0.045 0.000 1.134 251 I CA -0.143 61.176 61.300 0.032 0.000 1.410 251 I CB 0.843 38.862 38.000 0.032 0.000 1.392 251 I HN 0.659 nan 8.210 nan 0.000 0.545 252 S N 6.610 122.332 115.700 0.036 0.000 2.669 252 S HA 0.307 4.777 4.470 0.000 0.000 0.270 252 S C 1.168 175.798 174.600 0.049 0.000 1.225 252 S CA -0.697 57.528 58.200 0.042 0.000 0.991 252 S CB 1.694 64.913 63.200 0.030 0.000 0.987 252 S HN 0.717 nan 8.310 nan 0.000 0.552 253 R N 0.465 120.999 120.500 0.056 0.000 2.091 253 R HA -0.165 4.175 4.340 0.000 0.000 0.238 253 R C 2.225 178.548 176.300 0.038 0.000 1.136 253 R CA 2.023 58.160 56.100 0.062 0.000 0.959 253 R CB -0.609 29.729 30.300 0.063 0.000 0.856 253 R HN 0.951 nan 8.270 nan 0.000 0.437 254 E N 0.302 120.519 120.200 0.028 0.000 2.077 254 E HA -0.214 4.136 4.350 0.000 0.000 0.193 254 E C 1.662 178.266 176.600 0.008 0.000 0.989 254 E CA 1.530 57.940 56.400 0.017 0.000 0.800 254 E CB 0.080 29.789 29.700 0.016 0.000 0.746 254 E HN 0.457 nan 8.360 nan 0.000 0.452 255 E N 0.385 120.590 120.200 0.008 0.000 2.077 255 E HA -0.184 4.166 4.350 0.000 0.000 0.193 255 E C 2.302 178.889 176.600 -0.021 0.000 0.989 255 E CA 1.022 57.421 56.400 -0.001 0.000 0.800 255 E CB -0.081 29.622 29.700 0.004 0.000 0.746 255 E HN 0.304 nan 8.360 nan 0.000 0.452 256 L N 0.613 121.820 121.223 -0.026 0.000 2.042 256 L HA -0.227 4.114 4.340 0.000 0.000 0.210 256 L C 2.426 179.235 176.870 -0.102 0.000 1.076 256 L CA 1.047 55.833 54.840 -0.089 0.000 0.749 256 L CB -0.388 41.635 42.059 -0.060 0.000 0.893 256 L HN 0.169 nan 8.230 nan 0.000 0.432 257 I N -0.282 120.260 120.570 -0.046 0.000 2.202 257 I HA -0.270 3.900 4.170 0.000 0.000 0.242 257 I C 2.780 178.880 176.117 -0.029 0.000 1.091 257 I CA 1.211 62.490 61.300 -0.036 0.000 1.368 257 I CB -0.452 37.544 38.000 -0.007 0.000 1.058 257 I HN 0.183 nan 8.210 nan 0.000 0.410 258 A N 0.469 123.279 122.820 -0.017 0.000 1.933 258 A HA -0.215 4.105 4.320 0.000 0.000 0.218 258 A C 2.254 179.842 177.584 0.007 0.000 1.175 258 A CA 1.540 53.572 52.037 -0.007 0.000 0.628 258 A CB -0.786 18.213 19.000 -0.002 0.000 0.814 258 A HN 0.387 nan 8.150 nan 0.000 0.444 259 L N 0.017 121.243 121.223 0.005 0.000 2.017 259 L HA -0.031 4.309 4.340 0.000 0.000 0.208 259 L C 2.452 179.370 176.870 0.081 0.000 1.073 259 L CA 2.333 57.206 54.840 0.055 0.000 0.745 259 L CB -1.008 41.023 42.059 -0.046 0.000 0.894 259 L HN 0.305 nan 8.230 nan 0.000 0.432 260 G N -0.997 107.782 108.800 -0.035 0.000 2.418 260 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 260 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 260 G C 1.725 176.634 174.900 0.015 0.000 1.158 260 G CA 0.828 45.902 45.100 -0.042 0.000 0.771 260 G HN 0.361 nan 8.290 nan 0.000 0.545 261 K N -0.087 120.313 120.400 -0.001 0.000 2.001 261 K HA -0.080 4.240 4.320 0.000 0.000 0.208 261 K C 2.619 179.196 176.600 -0.037 0.000 1.048 261 K CA 1.256 57.534 56.287 -0.015 0.000 0.932 261 K CB -0.125 32.362 32.500 -0.022 0.000 0.715 261 K HN 0.154 nan 8.250 nan 0.000 0.437 262 R N 0.452 120.923 120.500 -0.048 0.000 2.120 262 R HA -0.095 4.245 4.340 0.000 0.000 0.234 262 R C 1.277 177.362 176.300 -0.357 0.000 1.123 262 R CA 1.489 57.462 56.100 -0.212 0.000 0.975 262 R CB -0.255 29.887 30.300 -0.264 0.000 0.866 262 R HN 0.077 nan 8.270 nan 0.000 0.446 263 F N -0.090 119.824 119.950 -0.059 0.000 2.660 263 F HA 0.369 4.896 4.527 0.000 0.000 0.302 263 F C 1.181 176.953 175.800 -0.046 0.000 1.103 263 F CA 0.281 58.248 58.000 -0.054 0.000 1.340 263 F CB 0.537 39.496 39.000 -0.069 0.000 1.048 263 F HN 0.237 nan 8.300 nan 0.000 0.551 264 G N 1.661 110.490 108.800 0.047 0.000 2.350 264 G HA2 -0.198 3.762 3.960 0.000 0.000 0.298 264 G HA3 -0.198 3.762 3.960 0.000 0.000 0.298 264 G C -0.504 174.420 174.900 0.039 0.000 1.037 264 G CA 0.227 45.342 45.100 0.025 0.000 1.074 264 G HN 0.246 nan 8.290 nan 0.000 0.511 265 V N 0.009 119.944 119.914 0.035 0.000 2.789 265 V HA 0.849 4.969 4.120 0.000 0.000 0.311 265 V C 0.377 176.468 176.094 -0.005 0.000 1.073 265 V CA 0.066 62.375 62.300 0.016 0.000 0.921 265 V CB 2.434 34.263 31.823 0.009 0.000 1.009 265 V HN 0.893 nan 8.190 nan 0.000 0.426 266 T N 5.804 120.364 114.554 0.010 0.000 2.821 266 T HA 0.570 4.920 4.350 0.000 0.000 0.307 266 T C -2.612 172.111 174.700 0.039 0.000 1.034 266 T CA -1.746 60.364 62.100 0.017 0.000 0.953 266 T CB 1.259 70.144 68.868 0.028 0.000 0.968 266 T HN 0.442 nan 8.240 nan 0.000 0.462 267 P HA 0.176 nan 4.420 nan 0.000 0.268 267 P C -0.001 177.464 177.300 0.274 0.000 1.204 267 P CA -0.761 62.372 63.100 0.055 0.000 0.768 267 P CB 0.314 31.917 31.700 -0.162 0.000 0.842 268 L N 2.943 124.456 121.223 0.484 0.000 2.700 268 L HA -0.026 4.314 4.340 0.000 0.000 0.276 268 L C 1.491 178.542 176.870 0.300 0.000 1.200 268 L CA 0.550 55.605 54.840 0.358 0.000 0.951 268 L CB -0.437 41.824 42.059 0.337 0.000 1.226 268 L HN 0.574 nan 8.230 nan 0.000 0.489 269 A N 3.346 126.276 122.820 0.184 0.000 1.883 269 A HA -0.199 4.121 4.320 0.000 0.000 0.217 269 A C 2.158 179.817 177.584 0.126 0.000 1.186 269 A CA 1.993 54.116 52.037 0.144 0.000 0.624 269 A CB -0.929 18.128 19.000 0.096 0.000 0.822 269 A HN 0.981 nan 8.150 nan 0.000 0.444 270 S N 0.446 116.204 115.700 0.097 0.000 2.370 270 S HA -0.056 4.414 4.470 0.000 0.000 0.226 270 S C 2.065 176.695 174.600 0.050 0.000 1.033 270 S CA 1.416 59.653 58.200 0.062 0.000 1.011 270 S CB -0.750 62.475 63.200 0.043 0.000 0.852 270 S HN 0.934 nan 8.310 nan 0.000 0.457 271 A N 1.333 124.171 122.820 0.031 0.000 1.968 271 A HA 0.280 4.600 4.320 0.000 0.000 0.217 271 A C 2.222 179.889 177.584 0.138 0.000 1.169 271 A CA 0.805 52.813 52.037 -0.048 0.000 0.638 271 A CB -0.609 18.128 19.000 -0.437 0.000 0.812 271 A HN 0.502 nan 8.150 nan 0.000 0.446 272 L N -0.969 120.421 121.223 0.277 0.000 2.179 272 L HA -0.103 4.237 4.340 0.000 0.000 0.208 272 L C 2.946 179.909 176.870 0.153 0.000 1.096 272 L CA 1.044 56.054 54.840 0.284 0.000 0.779 272 L CB -0.445 41.761 42.059 0.246 0.000 0.922 272 L HN 0.462 nan 8.230 nan 0.000 0.443 273 A N -0.114 122.775 122.820 0.114 0.000 1.972 273 A HA -0.106 4.214 4.320 0.000 0.000 0.219 273 A C 1.228 178.850 177.584 0.063 0.000 1.169 273 A CA 0.604 52.687 52.037 0.076 0.000 0.635 273 A CB -0.363 18.673 19.000 0.060 0.000 0.810 273 A HN 0.211 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 0.000 0.000 0.249 274 L CA 0.000 54.868 54.840 0.046 0.000 0.813 274 L CB 0.000 42.079 42.059 0.034 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502