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_D 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 Q N 3.026 122.828 119.800 0.004 0.000 2.315 2 Q HA 0.095 4.435 4.340 0.000 0.000 0.289 2 Q C -0.613 175.451 176.000 0.107 0.000 1.044 2 Q CA 0.204 56.036 55.803 0.048 0.000 0.920 2 Q CB 0.555 29.333 28.738 0.067 0.000 1.214 2 Q HN 0.753 nan 8.270 nan 0.000 0.392 3 N N 3.851 122.584 118.700 0.055 0.000 2.518 3 N HA -0.058 4.682 4.740 0.000 0.000 0.266 3 N C 0.968 176.423 175.510 -0.092 0.000 1.196 3 N CA 0.149 53.211 53.050 0.020 0.000 0.947 3 N CB 0.606 39.093 38.487 -0.001 0.000 1.098 3 N HN 0.834 nan 8.380 nan 0.000 0.450 4 I N 2.572 122.989 120.570 -0.256 0.000 2.530 4 I HA -0.305 3.865 4.170 0.000 0.000 0.257 4 I C 2.022 177.640 176.117 -0.832 0.000 1.179 4 I CA 1.426 62.218 61.300 -0.846 0.000 1.440 4 I CB -0.105 37.317 38.000 -0.965 0.000 1.087 4 I HN 0.735 nan 8.210 nan 0.000 0.440 5 T N -1.903 112.370 114.554 -0.468 0.000 2.929 5 T HA -0.176 4.175 4.350 0.000 0.000 0.271 5 T C 1.571 176.082 174.700 -0.315 0.000 1.085 5 T CA 0.874 62.784 62.100 -0.317 0.000 1.125 5 T CB -0.196 68.628 68.868 -0.073 0.000 0.874 5 T HN 0.356 nan 8.240 nan 0.000 0.494 6 Q N 1.787 121.410 119.800 -0.296 0.000 2.319 6 Q HA 0.249 4.589 4.340 0.000 0.000 0.202 6 Q C 1.228 177.062 176.000 -0.277 0.000 0.896 6 Q CA 0.149 55.827 55.803 -0.208 0.000 0.942 6 Q CB 0.244 28.927 28.738 -0.092 0.000 1.083 6 Q HN 0.818 nan 8.270 nan 0.000 0.510 7 S N 0.328 115.686 115.700 -0.571 0.000 2.580 7 S HA 0.016 4.486 4.470 0.000 0.000 0.266 7 S C 1.223 175.478 174.600 -0.576 0.000 1.354 7 S CA -0.576 57.181 58.200 -0.739 0.000 1.008 7 S CB 0.370 62.518 63.200 -1.754 0.000 0.898 7 S HN 0.570 nan 8.310 nan 0.000 0.555 8 W N 2.080 123.145 121.300 -0.393 0.000 2.358 8 W HA -0.160 4.500 4.660 0.000 0.000 0.303 8 W C 1.466 177.879 176.519 -0.175 0.000 1.208 8 W CA 1.089 58.327 57.345 -0.177 0.000 1.274 8 W CB -1.095 28.369 29.460 0.006 0.000 1.138 8 W HN 0.813 nan 8.180 nan 0.000 0.515 9 F N 0.893 120.200 119.950 -1.071 0.000 2.187 9 F HA 0.028 4.555 4.527 0.000 0.000 0.295 9 F C 2.221 177.728 175.800 -0.488 0.000 1.091 9 F CA 1.035 58.385 58.000 -1.083 0.000 1.308 9 F CB -1.633 36.460 39.000 -1.513 0.000 1.030 9 F HN -0.249 nan 8.300 nan 0.000 0.487 10 V N 0.760 120.178 119.914 -0.826 0.000 2.427 10 V HA -0.218 3.902 4.120 0.000 0.000 0.248 10 V C 2.616 178.561 176.094 -0.248 0.000 1.051 10 V CA 1.753 63.807 62.300 -0.409 0.000 1.048 10 V CB -0.755 30.768 31.823 -0.500 0.000 0.666 10 V HN 0.361 nan 8.190 nan 0.000 0.456 11 Q N 0.347 119.992 119.800 -0.258 0.000 2.124 11 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 11 Q C 2.417 178.386 176.000 -0.053 0.000 0.977 11 Q CA 1.917 57.646 55.803 -0.122 0.000 0.850 11 Q CB -0.841 27.844 28.738 -0.088 0.000 0.901 11 Q HN 0.680 nan 8.270 nan 0.000 0.429 12 G N 0.432 109.227 108.800 -0.008 0.000 2.408 12 G HA2 -0.206 3.755 3.960 0.000 0.000 0.217 12 G HA3 -0.206 3.755 3.960 0.000 0.000 0.217 12 G C 1.461 176.371 174.900 0.016 0.000 1.150 12 G CA 0.573 45.713 45.100 0.065 0.000 0.776 12 G HN 0.166 nan 8.290 nan 0.000 0.542 13 M N 0.286 119.875 119.600 -0.018 0.000 2.132 13 M HA 0.089 4.570 4.480 0.000 0.000 0.263 13 M C 2.650 178.903 176.300 -0.079 0.000 1.065 13 M CA 0.901 56.178 55.300 -0.037 0.000 1.122 13 M CB -0.886 31.698 32.600 -0.027 0.000 1.365 13 M HN 0.222 nan 8.290 nan 0.000 0.411 14 I N 0.070 120.597 120.570 -0.071 0.000 2.208 14 I HA -0.348 3.822 4.170 0.000 0.000 0.245 14 I C 2.647 178.722 176.117 -0.069 0.000 1.097 14 I CA 1.377 62.634 61.300 -0.072 0.000 1.363 14 I CB -0.487 37.478 38.000 -0.058 0.000 1.051 14 I HN 0.343 nan 8.210 nan 0.000 0.413 15 K N 1.226 121.588 120.400 -0.063 0.000 2.026 15 K HA -0.209 4.111 4.320 0.000 0.000 0.208 15 K C 2.218 178.747 176.600 -0.118 0.000 1.048 15 K CA 1.677 57.916 56.287 -0.080 0.000 0.929 15 K CB -0.135 32.321 32.500 -0.074 0.000 0.713 15 K HN 0.297 nan 8.250 nan 0.000 0.439 16 A N 0.737 123.502 122.820 -0.093 0.000 1.898 16 A HA -0.144 4.176 4.320 0.000 0.000 0.216 16 A C 2.203 179.795 177.584 0.014 0.000 1.181 16 A CA 2.300 54.306 52.037 -0.051 0.000 0.620 16 A CB -1.127 17.913 19.000 0.068 0.000 0.819 16 A HN 0.649 nan 8.150 nan 0.000 0.442 17 T N -3.073 111.392 114.554 -0.148 0.000 2.821 17 T HA -0.109 4.241 4.350 0.000 0.000 0.267 17 T C 1.789 176.522 174.700 0.055 0.000 1.046 17 T CA 1.950 63.850 62.100 -0.333 0.000 1.139 17 T CB -0.939 67.469 68.868 -0.766 0.000 0.871 17 T HN 0.331 nan 8.240 nan 0.000 0.454 18 T N 1.965 116.542 114.554 0.039 0.000 2.777 18 T HA -0.066 4.284 4.350 0.000 0.000 0.266 18 T C 1.682 176.476 174.700 0.158 0.000 1.040 18 T CA 1.338 63.521 62.100 0.137 0.000 1.141 18 T CB -0.524 68.379 68.868 0.058 0.000 0.868 18 T HN 0.364 nan 8.240 nan 0.000 0.444 19 D N 1.506 121.926 120.400 0.033 0.000 2.117 19 D HA -0.005 4.635 4.640 0.000 0.000 0.197 19 D C 2.358 178.716 176.300 0.096 0.000 0.987 19 D CA 1.255 55.230 54.000 -0.042 0.000 0.829 19 D CB -0.485 40.085 40.800 -0.383 0.000 0.961 19 D HN 0.398 nan 8.370 nan 0.000 0.460 20 A N 0.956 123.978 122.820 0.338 0.000 1.933 20 A HA -0.160 4.160 4.320 0.000 0.000 0.218 20 A C 2.135 179.814 177.584 0.159 0.000 1.175 20 A CA 1.220 53.447 52.037 0.317 0.000 0.628 20 A CB -1.153 18.266 19.000 0.698 0.000 0.814 20 A HN 0.519 nan 8.150 nan 0.000 0.444 21 W N 0.872 122.265 121.300 0.154 0.000 2.354 21 W HA -0.186 4.475 4.660 0.000 0.000 0.315 21 W C 1.463 177.960 176.519 -0.038 0.000 1.206 21 W CA 1.709 59.102 57.345 0.080 0.000 1.290 21 W CB -0.509 29.026 29.460 0.124 0.000 1.152 21 W HN 0.286 nan 8.180 nan 0.000 0.489 22 L N 1.312 122.365 121.223 -0.283 0.000 2.187 22 L HA -0.238 4.102 4.340 0.000 0.000 0.213 22 L C 2.588 179.177 176.870 -0.469 0.000 1.100 22 L CA 1.203 55.790 54.840 -0.421 0.000 0.765 22 L CB -0.806 41.159 42.059 -0.156 0.000 0.904 22 L HN -0.161 nan 8.230 nan 0.000 0.437 23 K N 0.270 120.341 120.400 -0.548 0.000 2.365 23 K HA 0.017 4.337 4.320 0.000 0.000 0.199 23 K C 1.366 177.592 176.600 -0.622 0.000 1.045 23 K CA 0.931 56.743 56.287 -0.791 0.000 0.962 23 K CB -0.223 31.196 32.500 -1.801 0.000 0.759 23 K HN 0.418 nan 8.250 nan 0.000 0.469 24 G N 0.617 109.109 108.800 -0.514 0.000 2.149 24 G HA2 -0.161 3.799 3.960 0.000 0.000 0.235 24 G HA3 -0.161 3.799 3.960 0.000 0.000 0.235 24 G C 0.170 175.075 174.900 0.007 0.000 1.018 24 G CA 0.116 45.030 45.100 -0.310 0.000 0.728 24 G HN 0.218 nan 8.290 nan 0.000 0.508 25 W N 0.455 121.687 121.300 -0.114 0.000 3.278 25 W HA 0.384 5.044 4.660 0.000 0.000 0.308 25 W C 0.377 176.790 176.519 -0.177 0.000 1.253 25 W CA -0.125 57.158 57.345 -0.102 0.000 1.759 25 W CB 0.257 29.653 29.460 -0.107 0.000 1.093 25 W HN 0.300 nan 8.180 nan 0.000 0.648 26 D N 1.540 121.961 120.400 0.034 0.000 2.849 26 D HA -0.020 4.621 4.640 0.000 0.000 0.314 26 D C 0.250 176.550 176.300 0.001 0.000 1.210 26 D CA 0.065 53.960 54.000 -0.176 0.000 0.756 26 D CB 0.958 41.526 40.800 -0.386 0.000 1.222 26 D HN 0.067 nan 8.370 nan 0.000 0.521 27 E N 1.035 121.241 120.200 0.010 0.000 2.436 27 E HA 0.032 4.382 4.350 0.000 0.000 0.262 27 E C 0.868 177.355 176.600 -0.188 0.000 1.063 27 E CA -0.035 56.390 56.400 0.042 0.000 0.944 27 E CB 1.792 31.513 29.700 0.035 0.000 0.950 27 E HN 0.256 nan 8.360 nan 0.000 0.444 28 R N 1.428 121.680 120.500 -0.413 0.000 3.707 28 R HA -0.313 4.027 4.340 0.000 0.000 0.504 28 R C 1.066 176.741 176.300 -1.043 0.000 0.241 28 R CA 2.480 57.975 56.100 -1.007 0.000 1.576 28 R CB -1.327 28.707 30.300 -0.442 0.000 0.924 28 R HN 0.951 nan 8.270 nan 0.000 0.597 29 N N 0.917 119.324 118.700 -0.488 0.000 2.214 29 N HA 0.089 4.829 4.740 0.000 0.000 0.214 29 N C 0.144 175.531 175.510 -0.204 0.000 1.132 29 N CA 0.602 53.547 53.050 -0.174 0.000 0.856 29 N CB 0.643 39.171 38.487 0.068 0.000 1.020 29 N HN 0.522 nan 8.380 nan 0.000 0.509 30 G N 0.038 108.634 108.800 -0.339 0.000 2.340 30 G HA2 0.427 4.387 3.960 0.000 0.000 0.245 30 G HA3 0.427 4.387 3.960 0.000 0.000 0.245 30 G C 0.584 174.932 174.900 -0.921 0.000 1.294 30 G CA 0.483 45.214 45.100 -0.615 0.000 0.896 30 G HN 0.577 nan 8.290 nan 0.000 0.522 31 G N 1.599 109.887 108.800 -0.853 0.000 2.699 31 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 31 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 31 G C -0.707 174.085 174.900 -0.179 0.000 1.301 31 G CA -0.236 44.404 45.100 -0.767 0.000 0.816 31 G HN 2.005 nan 8.290 nan 0.000 0.595 32 N N -1.262 117.524 118.700 0.143 0.000 2.636 32 N HA 0.689 5.429 4.740 0.000 0.000 0.261 32 N C -1.277 174.416 175.510 0.304 0.000 1.195 32 N CA -0.923 52.308 53.050 0.301 0.000 0.902 32 N CB 1.751 40.338 38.487 0.167 0.000 1.627 32 N HN 0.897 nan 8.380 nan 0.000 0.491 33 L N 0.665 121.988 121.223 0.167 0.000 2.431 33 L HA 0.816 5.156 4.340 0.000 0.000 0.266 33 L C -1.140 175.768 176.870 0.064 0.000 0.978 33 L CA -0.458 54.487 54.840 0.176 0.000 0.822 33 L CB 2.145 44.263 42.059 0.098 0.000 1.310 33 L HN 1.015 nan 8.230 nan 0.000 0.409 34 T N 1.831 116.521 114.554 0.227 0.000 2.916 34 T HA 0.615 4.965 4.350 0.000 0.000 0.298 34 T C -1.136 173.857 174.700 0.489 0.000 1.031 34 T CA -0.665 61.614 62.100 0.298 0.000 0.993 34 T CB 1.998 71.051 68.868 0.308 0.000 1.045 34 T HN 0.388 nan 8.240 nan 0.000 0.454 35 L N 2.120 123.578 121.223 0.392 0.000 2.381 35 L HA 0.677 5.018 4.340 0.000 0.000 0.274 35 L C -0.054 176.933 176.870 0.194 0.000 0.988 35 L CA -0.849 54.186 54.840 0.325 0.000 0.824 35 L CB 1.899 44.079 42.059 0.201 0.000 1.263 35 L HN 0.888 nan 8.230 nan 0.000 0.410 36 R N 4.379 124.907 120.500 0.047 0.000 2.438 36 R HA 0.610 4.950 4.340 0.000 0.000 0.287 36 R C -1.123 174.986 176.300 -0.318 0.000 1.077 36 R CA -0.147 55.641 56.100 -0.519 0.000 1.034 36 R CB 0.477 30.467 30.300 -0.517 0.000 0.993 36 R HN 0.831 nan 8.270 nan 0.000 0.459 37 L N 1.889 122.852 121.223 -0.433 0.000 2.267 37 L HA 0.516 4.856 4.340 0.000 0.000 0.264 37 L C -0.411 176.326 176.870 -0.221 0.000 1.021 37 L CA -1.205 53.477 54.840 -0.262 0.000 0.861 37 L CB 1.712 43.528 42.059 -0.406 0.000 1.443 37 L HN 0.626 nan 8.230 nan 0.000 0.475 38 D N -1.096 119.236 120.400 -0.113 0.000 2.392 38 D HA 0.166 4.807 4.640 0.000 0.000 0.246 38 D C 0.084 176.355 176.300 -0.047 0.000 1.013 38 D CA -0.468 53.493 54.000 -0.065 0.000 0.993 38 D CB 1.487 42.292 40.800 0.008 0.000 1.219 38 D HN 0.377 nan 8.370 nan 0.000 0.538 39 D N 0.360 120.754 120.400 -0.011 0.000 2.144 39 D HA -0.126 4.514 4.640 0.000 0.000 0.199 39 D C 1.723 178.069 176.300 0.076 0.000 0.984 39 D CA 1.073 55.095 54.000 0.037 0.000 0.834 39 D CB 0.041 40.868 40.800 0.045 0.000 0.955 39 D HN 0.416 nan 8.370 nan 0.000 0.465 40 A N 1.554 124.417 122.820 0.073 0.000 1.908 40 A HA -0.211 4.109 4.320 0.000 0.000 0.218 40 A C 1.837 179.520 177.584 0.166 0.000 1.181 40 A CA 1.748 53.845 52.037 0.100 0.000 0.627 40 A CB -0.413 18.636 19.000 0.082 0.000 0.818 40 A HN 0.074 nan 8.150 nan 0.000 0.445 41 D N 0.143 120.652 120.400 0.181 0.000 2.123 41 D HA -0.173 4.467 4.640 0.000 0.000 0.196 41 D C 1.794 178.267 176.300 0.289 0.000 0.992 41 D CA 1.960 56.131 54.000 0.285 0.000 0.833 41 D CB -0.351 40.497 40.800 0.079 0.000 0.954 41 D HN 0.777 nan 8.370 nan 0.000 0.455 42 I N -2.794 117.875 120.570 0.165 0.000 3.968 42 I HA 0.311 4.481 4.170 0.000 0.000 0.328 42 I C 2.134 178.485 176.117 0.390 0.000 1.290 42 I CA -0.043 61.459 61.300 0.337 0.000 1.163 42 I CB 0.124 38.255 38.000 0.217 0.000 1.024 42 I HN -0.227 nan 8.210 nan 0.000 0.413 43 A N 2.886 125.871 122.820 0.275 0.000 1.903 43 A HA -0.104 4.217 4.320 0.000 0.000 0.219 43 A C 0.280 177.906 177.584 0.070 0.000 1.191 43 A CA 2.093 54.255 52.037 0.208 0.000 0.638 43 A CB -2.131 16.928 19.000 0.099 0.000 0.823 43 A HN 0.431 nan 8.150 nan 0.000 0.451 44 P HA -0.105 nan 4.420 nan 0.000 0.225 44 P C 0.066 177.054 177.300 -0.521 0.000 1.148 44 P CA 0.963 63.831 63.100 -0.387 0.000 0.779 44 P CB -0.157 31.146 31.700 -0.663 0.000 0.780 45 Y N -3.358 116.897 120.300 -0.075 0.000 2.658 45 Y HA 0.151 4.701 4.550 0.000 0.000 0.276 45 Y C 1.716 177.194 175.900 -0.703 0.000 1.167 45 Y CA -0.251 57.690 58.100 -0.266 0.000 1.230 45 Y CB -0.701 37.653 38.460 -0.176 0.000 1.144 45 Y HN 0.015 nan 8.280 nan 0.000 0.529 46 H N -0.010 118.623 119.070 -0.728 0.000 2.460 46 H HA -0.168 4.388 4.556 0.000 0.000 0.297 46 H C 1.368 176.413 175.328 -0.471 0.000 1.103 46 H CA 1.845 57.370 56.048 -0.871 0.000 1.292 46 H CB -0.045 29.505 29.762 -0.353 0.000 1.376 46 H HN 0.313 nan 8.280 nan 0.000 0.531 47 D N -0.280 120.027 120.400 -0.155 0.000 2.221 47 D HA -0.111 4.529 4.640 0.000 0.000 0.204 47 D C 0.949 177.237 176.300 -0.019 0.000 0.982 47 D CA 1.053 55.022 54.000 -0.050 0.000 0.857 47 D CB -0.328 40.458 40.800 -0.024 0.000 0.934 47 D HN 0.532 nan 8.370 nan 0.000 0.475 48 N N -0.843 117.814 118.700 -0.072 0.000 2.270 48 N HA 0.029 4.769 4.740 0.000 0.000 0.198 48 N C -0.467 175.241 175.510 0.330 0.000 1.117 48 N CA -0.290 52.826 53.050 0.110 0.000 0.845 48 N CB 0.314 38.847 38.487 0.076 0.000 0.980 48 N HN -0.055 nan 8.380 nan 0.000 0.486 49 F N 1.700 121.676 119.950 0.044 0.000 2.467 49 F HA 0.158 4.685 4.527 0.000 0.000 0.362 49 F C 1.105 176.932 175.800 0.044 0.000 1.090 49 F CA -1.311 56.696 58.000 0.011 0.000 1.202 49 F CB -0.458 38.501 39.000 -0.068 0.000 1.113 49 F HN 0.057 nan 8.300 nan 0.000 0.541 50 H N 2.819 122.066 119.070 0.295 0.000 2.972 50 H HA -0.023 4.533 4.556 0.000 0.000 0.343 50 H C 1.203 176.620 175.328 0.147 0.000 1.054 50 H CA -0.030 56.119 56.048 0.169 0.000 1.412 50 H CB 0.865 30.688 29.762 0.102 0.000 1.385 50 H HN 0.449 nan 8.280 nan 0.000 0.600 51 Q N 1.753 121.707 119.800 0.257 0.000 2.084 51 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 51 Q C 0.569 176.648 176.000 0.133 0.000 0.978 51 Q CA 1.241 57.143 55.803 0.166 0.000 0.844 51 Q CB 0.008 28.819 28.738 0.123 0.000 0.898 51 Q HN 0.673 nan 8.270 nan 0.000 0.426 52 Q N 0.547 120.422 119.800 0.126 0.000 2.769 52 Q HA 0.350 4.690 4.340 0.000 0.000 0.375 52 Q C -2.509 173.559 176.000 0.113 0.000 0.996 52 Q CA -2.384 53.475 55.803 0.093 0.000 1.042 52 Q CB -0.186 28.586 28.738 0.056 0.000 1.329 52 Q HN -0.068 nan 8.270 nan 0.000 0.427 53 P HA -0.077 nan 4.420 nan 0.000 0.257 53 P C -0.293 177.160 177.300 0.255 0.000 1.162 53 P CA 0.391 63.619 63.100 0.214 0.000 0.762 53 P CB 0.425 32.237 31.700 0.187 0.000 0.753 54 R N 2.421 123.016 120.500 0.158 0.000 2.570 54 R HA 0.123 4.463 4.340 0.000 0.000 0.277 54 R C -0.034 176.329 176.300 0.105 0.000 1.039 54 R CA 0.156 56.317 56.100 0.101 0.000 1.065 54 R CB 0.019 30.331 30.300 0.020 0.000 0.964 54 R HN 0.478 nan 8.270 nan 0.000 0.428 55 Y N 3.957 124.199 120.300 -0.097 0.000 2.341 55 Y HA 0.486 5.036 4.550 0.000 0.000 0.337 55 Y C -0.746 174.947 175.900 -0.345 0.000 1.014 55 Y CA -0.823 57.077 58.100 -0.334 0.000 1.111 55 Y CB 0.851 39.090 38.460 -0.367 0.000 1.194 55 Y HN 0.414 nan 8.280 nan 0.000 0.462 56 I N 8.959 128.766 120.570 -1.273 0.000 2.499 56 I HA 0.350 4.520 4.170 0.000 0.000 0.288 56 I C -2.508 172.838 176.117 -1.284 0.000 1.048 56 I CA -2.339 58.338 61.300 -1.039 0.000 1.062 56 I CB 2.429 39.935 38.000 -0.824 0.000 1.238 56 I HN 0.480 nan 8.210 nan 0.000 0.426 57 P HA 0.111 nan 4.420 nan 0.000 0.271 57 P C -0.709 176.439 177.300 -0.254 0.000 1.216 57 P CA -0.439 62.428 63.100 -0.389 0.000 0.776 57 P CB 1.127 32.760 31.700 -0.112 0.000 0.881 58 L N 2.835 123.993 121.223 -0.107 0.000 2.417 58 L HA 0.038 4.379 4.340 0.000 0.000 0.268 58 L C 2.044 178.930 176.870 0.027 0.000 1.158 58 L CA 0.718 55.584 54.840 0.043 0.000 0.819 58 L CB 0.126 42.263 42.059 0.130 0.000 1.112 58 L HN 0.529 nan 8.230 nan 0.000 0.458 59 S N 2.062 117.785 115.700 0.038 0.000 2.392 59 S HA -0.184 4.286 4.470 0.000 0.000 0.232 59 S C 0.459 175.074 174.600 0.026 0.000 1.041 59 S CA 1.281 59.494 58.200 0.020 0.000 1.026 59 S CB -0.350 62.860 63.200 0.018 0.000 0.845 59 S HN 0.740 nan 8.310 nan 0.000 0.465 60 Q N -0.058 119.769 119.800 0.045 0.000 2.426 60 Q HA 0.554 4.895 4.340 0.000 0.000 0.278 60 Q C -3.550 172.487 176.000 0.062 0.000 1.007 60 Q CA -2.304 53.526 55.803 0.044 0.000 0.850 60 Q CB 1.173 29.932 28.738 0.035 0.000 1.427 60 Q HN -0.030 nan 8.270 nan 0.000 0.391 61 P HA 0.006 nan 4.420 nan 0.000 0.264 61 P C -0.935 176.405 177.300 0.067 0.000 1.179 61 P CA 0.596 63.733 63.100 0.062 0.000 0.763 61 P CB 0.272 32.001 31.700 0.049 0.000 0.806 62 M N 4.769 124.413 119.600 0.073 0.000 2.850 62 M HA 0.168 4.648 4.480 0.000 0.000 0.288 62 M C -1.732 174.599 176.300 0.052 0.000 1.450 62 M CA -1.327 54.012 55.300 0.065 0.000 0.555 62 M CB 2.138 34.786 32.600 0.080 0.000 1.507 62 M HN 0.232 nan 8.290 nan 0.000 0.415 63 P HA -0.189 nan 4.420 nan 0.000 0.217 63 P C 1.289 178.609 177.300 0.034 0.000 1.148 63 P CA 1.092 64.217 63.100 0.041 0.000 0.828 63 P CB 0.307 32.029 31.700 0.037 0.000 0.783 64 L N -0.962 120.281 121.223 0.033 0.000 2.353 64 L HA -0.038 4.302 4.340 0.000 0.000 0.220 64 L C 1.996 178.880 176.870 0.022 0.000 1.133 64 L CA 1.491 56.348 54.840 0.029 0.000 0.798 64 L CB -0.805 41.275 42.059 0.035 0.000 0.922 64 L HN -0.130 nan 8.230 nan 0.000 0.445 65 L N -0.229 121.005 121.223 0.018 0.000 2.667 65 L HA 0.357 4.697 4.340 0.000 0.000 0.232 65 L C 1.069 177.947 176.870 0.012 0.000 1.138 65 L CA -0.228 54.614 54.840 0.003 0.000 0.921 65 L CB -0.536 41.496 42.059 -0.044 0.000 1.180 65 L HN 0.196 nan 8.230 nan 0.000 0.487 66 A N 0.601 123.437 122.820 0.026 0.000 2.565 66 A HA 0.028 4.349 4.320 0.000 0.000 0.237 66 A C 0.990 178.593 177.584 0.032 0.000 1.053 66 A CA 0.190 52.253 52.037 0.043 0.000 0.755 66 A CB -0.091 18.935 19.000 0.044 0.000 0.980 66 A HN 0.632 nan 8.150 nan 0.000 0.506 67 N N -0.193 118.539 118.700 0.053 0.000 2.753 67 N HA -0.140 4.600 4.740 0.000 0.000 0.251 67 N C -0.237 175.273 175.510 0.000 0.000 1.097 67 N CA 1.768 54.843 53.050 0.042 0.000 0.786 67 N CB -1.673 36.833 38.487 0.031 0.000 1.137 67 N HN 0.742 nan 8.380 nan 0.000 0.566 68 T N 2.158 116.698 114.554 -0.023 0.000 2.767 68 T HA 0.427 4.778 4.350 0.000 0.000 0.288 68 T C -2.244 172.375 174.700 -0.136 0.000 0.963 68 T CA -0.986 61.028 62.100 -0.144 0.000 1.019 68 T CB 2.527 71.255 68.868 -0.234 0.000 0.923 68 T HN 0.012 nan 8.240 nan 0.000 0.468 69 P HA 0.631 nan 4.420 nan 0.000 0.290 69 P C -1.272 175.834 177.300 -0.323 0.000 1.275 69 P CA -0.660 62.346 63.100 -0.157 0.000 0.841 69 P CB 0.850 32.451 31.700 -0.166 0.000 1.042 70 F N 0.659 120.528 119.950 -0.135 0.000 2.613 70 F HA 0.520 5.047 4.527 0.000 0.000 0.310 70 F C 0.057 175.804 175.800 -0.088 0.000 1.085 70 F CA -0.965 56.966 58.000 -0.115 0.000 0.945 70 F CB 1.952 40.929 39.000 -0.039 0.000 1.298 70 F HN 0.137 nan 8.300 nan 0.000 0.455 71 I N 3.799 124.449 120.570 0.134 0.000 2.404 71 I HA 0.740 4.910 4.170 0.000 0.000 0.293 71 I C -1.254 174.939 176.117 0.126 0.000 0.992 71 I CA -0.737 60.632 61.300 0.115 0.000 1.149 71 I CB 0.983 39.039 38.000 0.093 0.000 1.315 71 I HN 0.476 nan 8.210 nan 0.000 0.446 72 V N 2.901 122.859 119.914 0.073 0.000 3.102 72 V HA 0.711 4.831 4.120 0.000 0.000 0.312 72 V C -0.078 176.005 176.094 -0.018 0.000 1.135 72 V CA -0.373 61.922 62.300 -0.008 0.000 1.022 72 V CB 1.555 33.306 31.823 -0.120 0.000 1.056 72 V HN 0.789 nan 8.190 nan 0.000 0.436 73 T N 0.469 114.997 114.554 -0.043 0.000 2.913 73 T HA 0.718 5.068 4.350 0.000 0.000 0.287 73 T C 0.489 175.182 174.700 -0.010 0.000 1.008 73 T CA 0.130 62.229 62.100 -0.001 0.000 1.067 73 T CB 1.079 69.989 68.868 0.069 0.000 0.996 73 T HN 1.586 nan 8.240 nan 0.000 0.513 74 G N 0.338 109.146 108.800 0.014 0.000 2.476 74 G HA2 0.443 4.403 3.960 0.000 0.000 0.286 74 G HA3 0.443 4.403 3.960 0.000 0.000 0.286 74 G C -0.126 174.797 174.900 0.039 0.000 1.177 74 G CA -0.797 44.305 45.100 0.003 0.000 0.870 74 G HN 0.883 nan 8.290 nan 0.000 0.528 75 S N -0.413 115.302 115.700 0.025 0.000 2.516 75 S HA 0.417 4.887 4.470 0.000 0.000 0.282 75 S C 1.604 176.248 174.600 0.073 0.000 1.286 75 S CA 0.981 59.209 58.200 0.048 0.000 1.066 75 S CB 0.017 63.236 63.200 0.032 0.000 0.884 75 S HN 2.180 nan 8.310 nan 0.000 0.491 76 G N 3.963 112.827 108.800 0.107 0.000 2.184 76 G HA2 -0.208 3.752 3.960 0.000 0.000 0.264 76 G HA3 -0.208 3.752 3.960 0.000 0.000 0.264 76 G C -0.008 175.025 174.900 0.222 0.000 0.975 76 G CA 0.305 45.494 45.100 0.148 0.000 0.642 76 G HN 0.653 nan 8.290 nan 0.000 0.536 77 K N 0.048 120.567 120.400 0.199 0.000 2.185 77 K HA 0.580 4.900 4.320 0.000 0.000 0.271 77 K C 0.015 176.873 176.600 0.431 0.000 1.013 77 K CA -0.841 55.587 56.287 0.234 0.000 0.943 77 K CB 0.400 32.975 32.500 0.126 0.000 0.998 77 K HN 0.026 nan 8.250 nan 0.000 0.468 78 F N 2.180 122.155 119.950 0.043 0.000 2.411 78 F HA 0.158 4.685 4.527 0.000 0.000 0.350 78 F C 1.509 177.399 175.800 0.150 0.000 1.114 78 F CA -1.306 56.724 58.000 0.050 0.000 1.135 78 F CB -0.006 38.953 39.000 -0.068 0.000 1.120 78 F HN 0.379 nan 8.300 nan 0.000 0.495 79 F N 1.624 121.623 119.950 0.082 0.000 2.154 79 F HA -0.203 4.324 4.527 0.000 0.000 0.301 79 F C 2.490 178.268 175.800 -0.037 0.000 1.087 79 F CA 1.304 59.340 58.000 0.061 0.000 1.274 79 F CB -0.472 38.606 39.000 0.130 0.000 1.009 79 F HN 0.460 nan 8.300 nan 0.000 0.485 80 R N 0.696 121.164 120.500 -0.053 0.000 2.152 80 R HA -0.145 4.195 4.340 0.000 0.000 0.232 80 R C 1.192 177.326 176.300 -0.278 0.000 1.117 80 R CA 1.209 56.962 56.100 -0.579 0.000 0.981 80 R CB -0.468 29.016 30.300 -1.359 0.000 0.870 80 R HN 0.257 nan 8.270 nan 0.000 0.451 81 N N -0.150 118.491 118.700 -0.098 0.000 2.299 81 N HA -0.017 4.723 4.740 0.000 0.000 0.187 81 N C 1.570 177.046 175.510 -0.057 0.000 1.099 81 N CA 0.207 53.204 53.050 -0.089 0.000 0.867 81 N CB 0.310 38.739 38.487 -0.096 0.000 0.974 81 N HN -0.031 nan 8.380 nan 0.000 0.477 82 V N 2.259 122.151 119.914 -0.037 0.000 2.332 82 V HA -0.283 3.838 4.120 0.000 0.000 0.248 82 V C 2.590 178.661 176.094 -0.040 0.000 1.055 82 V CA 1.943 64.218 62.300 -0.042 0.000 1.038 82 V CB -0.638 31.136 31.823 -0.082 0.000 0.651 82 V HN 0.497 nan 8.190 nan 0.000 0.450 83 Q N -0.677 119.096 119.800 -0.046 0.000 2.224 83 Q HA -0.176 4.165 4.340 0.000 0.000 0.203 83 Q C 2.055 178.035 176.000 -0.033 0.000 0.970 83 Q CA 1.476 57.257 55.803 -0.036 0.000 0.865 83 Q CB -0.323 28.398 28.738 -0.029 0.000 0.922 83 Q HN 0.458 nan 8.270 nan 0.000 0.445 84 L N 0.817 122.014 121.223 -0.044 0.000 2.209 84 L HA 0.110 4.450 4.340 0.000 0.000 0.207 84 L C 0.257 177.107 176.870 -0.033 0.000 1.094 84 L CA 1.323 56.138 54.840 -0.042 0.000 0.790 84 L CB 0.202 42.225 42.059 -0.061 0.000 0.932 84 L HN 0.274 nan 8.230 nan 0.000 0.447 85 D N -2.219 118.162 120.400 -0.032 0.000 2.752 85 D HA 0.145 4.785 4.640 0.000 0.000 0.242 85 D C -2.064 174.227 176.300 -0.015 0.000 1.295 85 D CA -1.239 52.746 54.000 -0.025 0.000 0.846 85 D CB 1.102 41.873 40.800 -0.048 0.000 1.454 85 D HN -0.123 nan 8.370 nan 0.000 0.535 86 P HA -0.160 nan 4.420 nan 0.000 0.215 86 P C 1.303 178.624 177.300 0.035 0.000 1.163 86 P CA 1.741 64.894 63.100 0.087 0.000 0.894 86 P CB 0.273 32.078 31.700 0.176 0.000 0.791 87 A N -0.411 122.382 122.820 -0.045 0.000 2.019 87 A HA -0.089 4.231 4.320 0.000 0.000 0.219 87 A C 2.276 179.653 177.584 -0.345 0.000 1.164 87 A CA 2.021 53.784 52.037 -0.456 0.000 0.644 87 A CB -1.476 17.308 19.000 -0.361 0.000 0.805 87 A HN 0.235 nan 8.150 nan 0.000 0.449 88 A N -0.717 121.999 122.820 -0.174 0.000 2.072 88 A HA -0.009 4.311 4.320 0.000 0.000 0.216 88 A C 1.724 179.240 177.584 -0.113 0.000 1.156 88 A CA 1.216 53.171 52.037 -0.136 0.000 0.701 88 A CB -0.181 18.759 19.000 -0.100 0.000 0.816 88 A HN 0.549 nan 8.150 nan 0.000 0.458 89 N N -1.209 117.435 118.700 -0.093 0.000 2.273 89 N HA 0.278 5.018 4.740 0.000 0.000 0.192 89 N C -0.061 175.429 175.510 -0.033 0.000 1.132 89 N CA 0.207 53.231 53.050 -0.043 0.000 0.887 89 N CB 0.737 39.215 38.487 -0.015 0.000 1.048 89 N HN 0.328 nan 8.380 nan 0.000 0.490 90 L N -0.517 120.674 121.223 -0.054 0.000 2.279 90 L HA 0.781 5.122 4.340 0.000 0.000 0.262 90 L C 0.081 176.924 176.870 -0.045 0.000 1.019 90 L CA -1.039 53.809 54.840 0.013 0.000 0.823 90 L CB 2.249 44.400 42.059 0.153 0.000 1.358 90 L HN -0.112 nan 8.230 nan 0.000 0.432 91 G N 0.497 109.343 108.800 0.076 0.000 2.742 91 G HA2 0.640 4.600 3.960 0.000 0.000 0.296 91 G HA3 0.640 4.600 3.960 0.000 0.000 0.296 91 G C -1.748 173.285 174.900 0.221 0.000 1.436 91 G CA -0.421 44.722 45.100 0.071 0.000 0.928 91 G HN 0.349 nan 8.290 nan 0.000 0.520 92 I N 1.543 122.300 120.570 0.312 0.000 2.321 92 I HA 0.470 4.640 4.170 0.000 0.000 0.291 92 I C 0.303 176.472 176.117 0.087 0.000 0.998 92 I CA -0.927 60.485 61.300 0.186 0.000 1.227 92 I CB 1.755 39.852 38.000 0.161 0.000 1.368 92 I HN 0.418 nan 8.210 nan 0.000 0.466 93 V N 3.368 123.322 119.914 0.068 0.000 2.815 93 V HA 0.649 4.769 4.120 0.000 0.000 0.314 93 V C -0.690 175.481 176.094 0.128 0.000 1.064 93 V CA -0.805 61.542 62.300 0.078 0.000 0.952 93 V CB 1.921 33.669 31.823 -0.125 0.000 1.020 93 V HN 0.729 nan 8.190 nan 0.000 0.439 94 K N 2.601 123.112 120.400 0.185 0.000 2.507 94 K HA 0.657 4.977 4.320 0.000 0.000 0.252 94 K C -1.294 175.462 176.600 0.260 0.000 0.943 94 K CA -0.687 55.703 56.287 0.173 0.000 0.808 94 K CB 2.257 34.817 32.500 0.100 0.000 1.142 94 K HN 0.759 nan 8.250 nan 0.000 0.426 95 V N 4.296 124.342 119.914 0.221 0.000 2.572 95 V HA -0.049 4.072 4.120 0.000 0.000 0.291 95 V C 0.390 176.605 176.094 0.202 0.000 1.039 95 V CA -0.337 62.095 62.300 0.219 0.000 1.055 95 V CB 0.561 32.460 31.823 0.127 0.000 0.969 95 V HN 0.896 nan 8.190 nan 0.000 0.482 96 D N 3.612 124.156 120.400 0.240 0.000 2.354 96 D HA -0.003 4.638 4.640 0.000 0.000 0.238 96 D C 1.404 177.793 176.300 0.149 0.000 1.250 96 D CA 0.244 54.384 54.000 0.235 0.000 0.911 96 D CB 0.454 41.431 40.800 0.295 0.000 1.163 96 D HN 0.511 nan 8.370 nan 0.000 0.456 97 S N -0.440 115.334 115.700 0.122 0.000 2.419 97 S HA -0.261 4.209 4.470 0.000 0.000 0.235 97 S C 0.726 175.368 174.600 0.070 0.000 1.019 97 S CA 1.297 59.545 58.200 0.081 0.000 0.982 97 S CB -0.678 62.561 63.200 0.065 0.000 0.789 97 S HN 0.736 nan 8.310 nan 0.000 0.490 98 D N -0.845 119.602 120.400 0.079 0.000 2.538 98 D HA 0.423 5.063 4.640 0.000 0.000 0.231 98 D C 1.044 177.388 176.300 0.073 0.000 1.229 98 D CA 0.070 54.109 54.000 0.065 0.000 0.828 98 D CB -0.285 40.547 40.800 0.053 0.000 1.035 98 D HN 0.384 nan 8.370 nan 0.000 0.495 99 G N -0.230 108.623 108.800 0.089 0.000 2.168 99 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 99 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 99 G C 1.081 176.043 174.900 0.104 0.000 0.997 99 G CA 0.327 45.481 45.100 0.090 0.000 0.708 99 G HN 0.764 nan 8.290 nan 0.000 0.520 100 A N -1.127 121.765 122.820 0.119 0.000 2.030 100 A HA 0.666 4.986 4.320 0.000 0.000 0.215 100 A C 1.629 179.278 177.584 0.107 0.000 1.164 100 A CA 1.778 53.886 52.037 0.119 0.000 0.697 100 A CB 0.159 19.241 19.000 0.136 0.000 0.827 100 A HN 2.114 nan 8.150 nan 0.000 0.457 101 G N -2.324 106.539 108.800 0.106 0.000 2.561 101 G HA2 0.515 4.475 3.960 0.000 0.000 0.310 101 G HA3 0.515 4.475 3.960 0.000 0.000 0.310 101 G C -1.236 173.619 174.900 -0.075 0.000 1.292 101 G CA -0.053 44.938 45.100 -0.181 0.000 0.811 101 G HN 0.797 nan 8.290 nan 0.000 0.482 102 Y N -1.844 118.235 120.300 -0.368 0.000 2.588 102 Y HA 0.823 5.374 4.550 0.000 0.000 0.343 102 Y C -0.960 174.772 175.900 -0.280 0.000 1.065 102 Y CA -1.401 56.612 58.100 -0.144 0.000 1.038 102 Y CB 1.180 39.646 38.460 0.011 0.000 1.297 102 Y HN 0.629 nan 8.280 nan 0.000 0.467 103 H N 1.626 120.857 119.070 0.267 0.000 2.472 103 H HA 0.535 5.091 4.556 0.000 0.000 0.338 103 H C -0.761 174.703 175.328 0.227 0.000 1.133 103 H CA -0.710 55.461 56.048 0.205 0.000 1.216 103 H CB 1.753 31.619 29.762 0.173 0.000 1.497 103 H HN 0.658 nan 8.280 nan 0.000 0.500 104 I N 4.884 125.634 120.570 0.300 0.000 2.278 104 I HA -0.029 4.141 4.170 0.000 0.000 0.296 104 I C 0.802 177.043 176.117 0.206 0.000 1.121 104 I CA 0.159 61.599 61.300 0.233 0.000 1.267 104 I CB 0.374 38.492 38.000 0.197 0.000 1.447 104 I HN 0.577 nan 8.210 nan 0.000 0.509 105 L N 5.042 126.300 121.223 0.059 0.000 2.156 105 L HA 0.009 4.349 4.340 0.000 0.000 0.208 105 L C 0.352 177.189 176.870 -0.054 0.000 1.095 105 L CA 0.971 55.708 54.840 -0.172 0.000 0.770 105 L CB -0.095 41.550 42.059 -0.690 0.000 0.914 105 L HN 0.609 nan 8.230 nan 0.000 0.439 106 W N -0.788 120.413 121.300 -0.165 0.000 3.296 106 W HA 0.486 5.146 4.660 0.000 0.000 0.314 106 W C 0.119 176.613 176.519 -0.041 0.000 1.238 106 W CA 0.227 57.447 57.345 -0.209 0.000 1.193 106 W CB 0.890 30.317 29.460 -0.056 0.000 1.383 106 W HN 0.140 nan 8.180 nan 0.000 0.545 107 G N 2.721 110.762 108.800 -1.265 0.000 2.642 107 G HA2 -0.021 3.939 3.960 0.000 0.000 0.231 107 G HA3 -0.021 3.939 3.960 0.000 0.000 0.231 107 G C -0.358 174.323 174.900 -0.365 0.000 1.338 107 G CA -0.241 44.138 45.100 -1.203 0.000 0.883 107 G HN 1.792 nan 8.290 nan 0.000 0.570 108 L N -0.509 120.524 121.223 -0.318 0.000 3.660 108 L HA -0.149 4.191 4.340 0.000 0.000 0.440 108 L C 1.967 178.765 176.870 -0.119 0.000 1.262 108 L CA 2.352 57.103 54.840 -0.147 0.000 0.837 108 L CB -2.860 39.156 42.059 -0.073 0.000 1.689 108 L HN 2.089 nan 8.230 nan 0.000 0.890 109 T N -3.775 110.690 114.554 -0.149 0.000 2.680 109 T HA 0.289 4.640 4.350 0.000 0.000 0.314 109 T C 1.180 175.828 174.700 -0.087 0.000 1.045 109 T CA 0.253 62.292 62.100 -0.102 0.000 1.025 109 T CB 0.676 69.487 68.868 -0.095 0.000 1.000 109 T HN 0.519 nan 8.240 nan 0.000 0.535 110 N N 1.023 119.678 118.700 -0.075 0.000 2.727 110 N HA -0.221 4.520 4.740 0.000 0.000 0.249 110 N C -0.112 175.361 175.510 -0.062 0.000 1.048 110 N CA 1.268 54.280 53.050 -0.064 0.000 0.714 110 N CB -1.535 36.917 38.487 -0.059 0.000 0.959 110 N HN 0.818 nan 8.380 nan 0.000 0.544 111 E N -4.155 116.002 120.200 -0.072 0.000 2.791 111 E HA -0.245 4.105 4.350 0.000 0.000 0.271 111 E C 0.272 176.845 176.600 -0.045 0.000 1.044 111 E CA 1.224 57.589 56.400 -0.059 0.000 0.814 111 E CB -2.018 27.654 29.700 -0.047 0.000 1.400 111 E HN 0.748 nan 8.360 nan 0.000 0.423 112 A N 0.333 123.124 122.820 -0.050 0.000 2.366 112 A HA 0.559 4.880 4.320 0.000 0.000 0.249 112 A C 0.818 178.388 177.584 -0.024 0.000 1.084 112 A CA 0.136 52.151 52.037 -0.037 0.000 0.794 112 A CB 0.827 19.798 19.000 -0.048 0.000 1.034 112 A HN 0.456 nan 8.150 nan 0.000 0.491 113 V N -2.331 117.576 119.914 -0.011 0.000 3.126 113 V HA 0.731 4.851 4.120 0.000 0.000 0.314 113 V C -2.967 173.118 176.094 -0.015 0.000 1.138 113 V CA -2.747 59.556 62.300 0.005 0.000 1.034 113 V CB 1.219 33.050 31.823 0.012 0.000 1.075 113 V HN 0.690 nan 8.190 nan 0.000 0.442 114 P HA 0.121 nan 4.420 nan 0.000 0.270 114 P C 0.226 177.472 177.300 -0.090 0.000 1.227 114 P CA 0.289 63.319 63.100 -0.116 0.000 0.788 114 P CB 0.088 31.635 31.700 -0.255 0.000 0.926 115 T N 0.259 114.747 114.554 -0.110 0.000 2.923 115 T HA -0.047 4.303 4.350 0.000 0.000 0.309 115 T C 1.467 176.147 174.700 -0.034 0.000 1.059 115 T CA 0.796 62.865 62.100 -0.051 0.000 1.133 115 T CB -0.193 68.626 68.868 -0.082 0.000 1.053 115 T HN 0.489 nan 8.240 nan 0.000 0.530 116 S N 2.814 118.531 115.700 0.029 0.000 2.547 116 S HA -0.005 4.465 4.470 0.000 0.000 0.235 116 S C 1.103 175.746 174.600 0.072 0.000 0.980 116 S CA 0.435 58.661 58.200 0.043 0.000 0.941 116 S CB -0.017 63.224 63.200 0.067 0.000 0.763 116 S HN 0.804 nan 8.310 nan 0.000 0.532 117 E N 0.682 120.954 120.200 0.120 0.000 2.403 117 E HA 0.218 4.568 4.350 0.000 0.000 0.188 117 E C 1.204 177.914 176.600 0.183 0.000 1.056 117 E CA -0.211 56.319 56.400 0.217 0.000 0.892 117 E CB 0.013 29.949 29.700 0.393 0.000 1.049 117 E HN 0.397 nan 8.360 nan 0.000 0.465 118 L N 1.900 123.107 121.223 -0.026 0.000 2.043 118 L HA -0.149 4.191 4.340 0.000 0.000 0.212 118 L C -0.903 175.872 176.870 -0.158 0.000 1.075 118 L CA 2.198 56.895 54.840 -0.238 0.000 0.752 118 L CB -1.170 40.633 42.059 -0.428 0.000 0.891 118 L HN 0.064 nan 8.230 nan 0.000 0.432 119 P HA -0.216 nan 4.420 nan 0.000 0.214 119 P C 1.587 178.916 177.300 0.049 0.000 1.163 119 P CA 2.254 65.360 63.100 0.011 0.000 0.889 119 P CB -0.218 31.484 31.700 0.003 0.000 0.790 120 A N -1.029 121.822 122.820 0.052 0.000 1.908 120 A HA -0.264 4.056 4.320 0.000 0.000 0.218 120 A C 2.226 179.812 177.584 0.004 0.000 1.181 120 A CA 1.586 53.609 52.037 -0.024 0.000 0.627 120 A CB -1.733 17.212 19.000 -0.091 0.000 0.818 120 A HN 0.249 nan 8.150 nan 0.000 0.445 121 H N -1.532 117.595 119.070 0.095 0.000 2.270 121 H HA -0.091 4.465 4.556 0.000 0.000 0.299 121 H C 2.113 177.640 175.328 0.331 0.000 1.077 121 H CA 1.978 58.131 56.048 0.174 0.000 1.294 121 H CB -0.471 29.351 29.762 0.100 0.000 1.371 121 H HN 0.647 nan 8.280 nan 0.000 0.491 122 F N 0.769 120.816 119.950 0.163 0.000 2.146 122 F HA -0.184 4.343 4.527 0.000 0.000 0.298 122 F C 2.699 178.561 175.800 0.104 0.000 1.096 122 F CA 0.126 58.173 58.000 0.078 0.000 1.275 122 F CB -0.145 38.813 39.000 -0.069 0.000 1.008 122 F HN 0.026 nan 8.300 nan 0.000 0.480 123 L N -0.520 120.846 121.223 0.238 0.000 2.042 123 L HA -0.248 4.092 4.340 0.000 0.000 0.210 123 L C 2.441 179.369 176.870 0.096 0.000 1.076 123 L CA 1.263 56.179 54.840 0.126 0.000 0.749 123 L CB -0.753 41.340 42.059 0.057 0.000 0.893 123 L HN 0.024 nan 8.230 nan 0.000 0.432 124 S N -1.835 113.904 115.700 0.065 0.000 2.383 124 S HA -0.145 4.325 4.470 0.000 0.000 0.227 124 S C 1.897 176.527 174.600 0.050 0.000 1.026 124 S CA 0.597 58.802 58.200 0.008 0.000 0.981 124 S CB -0.405 62.746 63.200 -0.082 0.000 0.818 124 S HN 0.426 nan 8.310 nan 0.000 0.472 125 H N 0.189 119.352 119.070 0.154 0.000 2.319 125 H HA -0.119 4.437 4.556 0.000 0.000 0.299 125 H C 2.658 178.061 175.328 0.126 0.000 1.092 125 H CA 1.433 57.591 56.048 0.183 0.000 1.302 125 H CB -0.720 29.215 29.762 0.290 0.000 1.373 125 H HN 0.451 nan 8.280 nan 0.000 0.497 126 C N 1.442 120.884 119.300 0.237 0.000 2.413 126 C HA -0.108 4.352 4.460 0.000 0.000 0.276 126 C C 2.651 177.698 174.990 0.095 0.000 1.248 126 C CA 1.040 60.142 59.018 0.141 0.000 1.742 126 C CB -0.550 27.262 27.740 0.120 0.000 2.017 126 C HN 0.509 nan 8.230 nan 0.000 0.481 127 E N 0.241 120.486 120.200 0.075 0.000 2.112 127 E HA -0.061 4.290 4.350 0.000 0.000 0.190 127 E C 2.382 179.009 176.600 0.045 0.000 0.979 127 E CA 0.700 57.127 56.400 0.045 0.000 0.814 127 E CB -0.466 29.246 29.700 0.021 0.000 0.762 127 E HN 0.598 nan 8.360 nan 0.000 0.460 128 R N 0.629 121.162 120.500 0.055 0.000 2.148 128 R HA 0.019 4.359 4.340 0.000 0.000 0.227 128 R C 2.435 178.777 176.300 0.071 0.000 1.103 128 R CA 0.415 56.547 56.100 0.054 0.000 0.983 128 R CB -0.676 29.652 30.300 0.047 0.000 0.874 128 R HN 0.274 nan 8.270 nan 0.000 0.451 129 I N 0.985 121.610 120.570 0.091 0.000 2.179 129 I HA -0.297 3.874 4.170 0.000 0.000 0.242 129 I C 2.210 178.359 176.117 0.053 0.000 1.088 129 I CA 1.522 62.869 61.300 0.079 0.000 1.357 129 I CB -0.207 37.842 38.000 0.083 0.000 1.051 129 I HN 0.113 nan 8.210 nan 0.000 0.409 130 K N 0.780 121.208 120.400 0.046 0.000 2.057 130 K HA -0.109 4.212 4.320 0.000 0.000 0.207 130 K C 2.186 178.802 176.600 0.027 0.000 1.049 130 K CA 1.508 57.814 56.287 0.032 0.000 0.931 130 K CB -0.278 32.239 32.500 0.027 0.000 0.714 130 K HN 0.301 nan 8.250 nan 0.000 0.440 131 A N 0.984 123.820 122.820 0.027 0.000 2.067 131 A HA -0.096 4.225 4.320 0.000 0.000 0.219 131 A C 1.902 179.502 177.584 0.026 0.000 1.158 131 A CA 1.803 53.852 52.037 0.020 0.000 0.661 131 A CB -0.393 18.615 19.000 0.014 0.000 0.801 131 A HN 0.456 nan 8.150 nan 0.000 0.452 132 T N -4.861 109.714 114.554 0.035 0.000 3.091 132 T HA 0.163 4.513 4.350 0.000 0.000 0.277 132 T C 0.179 174.900 174.700 0.036 0.000 0.996 132 T CA 0.222 62.345 62.100 0.038 0.000 0.897 132 T CB -0.360 68.537 68.868 0.048 0.000 1.109 132 T HN 0.409 nan 8.240 nan 0.000 0.534 133 N N 1.746 120.465 118.700 0.032 0.000 2.727 133 N HA -0.181 4.559 4.740 0.000 0.000 0.251 133 N C 1.114 176.642 175.510 0.030 0.000 1.040 133 N CA 0.917 53.984 53.050 0.028 0.000 0.712 133 N CB -1.749 36.751 38.487 0.022 0.000 0.912 133 N HN 1.091 nan 8.380 nan 0.000 0.545 134 G N -0.669 108.153 108.800 0.038 0.000 2.175 134 G HA2 -0.424 3.536 3.960 0.000 0.000 0.265 134 G HA3 -0.424 3.536 3.960 0.000 0.000 0.265 134 G C 1.041 175.969 174.900 0.047 0.000 0.979 134 G CA 1.213 46.337 45.100 0.041 0.000 0.663 134 G HN 0.562 nan 8.290 nan 0.000 0.533 135 K N -0.137 120.292 120.400 0.049 0.000 2.148 135 K HA 0.033 4.354 4.320 0.000 0.000 0.204 135 K C 0.651 177.294 176.600 0.072 0.000 1.050 135 K CA 0.926 57.245 56.287 0.052 0.000 0.942 135 K CB -0.009 32.519 32.500 0.046 0.000 0.724 135 K HN 0.399 nan 8.250 nan 0.000 0.446 136 D N 0.141 120.592 120.400 0.086 0.000 2.345 136 D HA 0.097 4.738 4.640 0.000 0.000 0.247 136 D C 0.616 177.012 176.300 0.160 0.000 1.108 136 D CA 0.299 54.366 54.000 0.112 0.000 0.894 136 D CB 1.016 41.877 40.800 0.101 0.000 1.203 136 D HN 0.032 nan 8.370 nan 0.000 0.430 137 R N 0.427 121.043 120.500 0.194 0.000 2.539 137 R HA 0.219 4.559 4.340 0.000 0.000 0.342 137 R C -0.592 175.948 176.300 0.400 0.000 0.941 137 R CA -0.151 56.103 56.100 0.257 0.000 1.146 137 R CB 1.008 31.411 30.300 0.171 0.000 1.541 137 R HN 0.131 nan 8.270 nan 0.000 0.525 138 V N 2.305 122.409 119.914 0.317 0.000 2.735 138 V HA 0.469 4.589 4.120 0.000 0.000 0.310 138 V C -0.680 175.491 176.094 0.127 0.000 1.061 138 V CA -0.821 61.671 62.300 0.320 0.000 0.913 138 V CB 2.858 34.824 31.823 0.238 0.000 1.005 138 V HN 0.034 nan 8.190 nan 0.000 0.428 139 I N 4.576 125.224 120.570 0.130 0.000 2.439 139 I HA 0.498 4.668 4.170 0.000 0.000 0.285 139 I C -0.437 175.769 176.117 0.149 0.000 1.021 139 I CA -0.253 61.049 61.300 0.003 0.000 1.091 139 I CB 1.613 39.500 38.000 -0.188 0.000 1.242 139 I HN 0.666 nan 8.210 nan 0.000 0.439 140 M N 6.676 126.290 119.600 0.024 0.000 2.383 140 M HA 0.441 4.921 4.480 0.000 0.000 0.325 140 M C -1.609 174.522 176.300 -0.282 0.000 1.092 140 M CA -0.480 54.834 55.300 0.023 0.000 0.961 140 M CB 2.100 34.743 32.600 0.072 0.000 1.672 140 M HN 0.643 nan 8.290 nan 0.000 0.438 141 H N 4.616 123.403 119.070 -0.471 0.000 2.538 141 H HA 0.738 5.294 4.556 0.000 0.000 0.353 141 H C -1.525 173.545 175.328 -0.431 0.000 1.109 141 H CA -0.638 54.864 56.048 -0.909 0.000 1.192 141 H CB 1.406 30.246 29.762 -1.536 0.000 1.555 141 H HN 0.967 nan 8.280 nan 0.000 0.518 142 C N 2.938 121.690 119.300 -0.914 0.000 3.318 142 C HA 0.421 4.881 4.460 0.000 0.000 0.322 142 C C -0.545 174.183 174.990 -0.438 0.000 1.398 142 C CA -0.937 57.662 59.018 -0.698 0.000 1.339 142 C CB 1.019 28.605 27.740 -0.257 0.000 1.668 142 C HN 1.038 nan 8.230 nan 0.000 0.462 143 H N 1.223 120.080 119.070 -0.354 0.000 2.588 143 H HA 0.474 5.030 4.556 0.000 0.000 0.223 143 H C 0.916 176.134 175.328 -0.183 0.000 1.804 143 H CA 0.072 56.018 56.048 -0.169 0.000 1.269 143 H CB 0.280 30.005 29.762 -0.062 0.000 1.670 143 H HN 0.923 nan 8.280 nan 0.000 0.539 144 A N 1.763 124.398 122.820 -0.308 0.000 2.526 144 A HA -0.031 4.289 4.320 0.000 0.000 0.267 144 A C 1.560 179.012 177.584 -0.219 0.000 1.095 144 A CA -0.092 51.559 52.037 -0.644 0.000 0.775 144 A CB -0.065 18.415 19.000 -0.866 0.000 1.036 144 A HN 0.630 nan 8.150 nan 0.000 0.510 145 T N 2.703 117.232 114.554 -0.042 0.000 2.607 145 T HA -0.196 4.154 4.350 0.000 0.000 0.267 145 T C 1.781 176.519 174.700 0.064 0.000 1.049 145 T CA 2.010 64.151 62.100 0.069 0.000 1.162 145 T CB -0.314 68.638 68.868 0.140 0.000 0.863 145 T HN 0.786 nan 8.240 nan 0.000 0.424 146 N N 0.917 119.648 118.700 0.052 0.000 2.216 146 N HA -0.008 4.732 4.740 0.000 0.000 0.183 146 N C 1.789 177.355 175.510 0.094 0.000 1.017 146 N CA 0.661 53.757 53.050 0.076 0.000 0.861 146 N CB -0.345 38.184 38.487 0.070 0.000 0.986 146 N HN 0.141 nan 8.380 nan 0.000 0.428 147 L N 1.871 123.112 121.223 0.031 0.000 2.042 147 L HA -0.058 4.282 4.340 0.000 0.000 0.210 147 L C 2.232 179.176 176.870 0.123 0.000 1.076 147 L CA 1.094 55.971 54.840 0.061 0.000 0.749 147 L CB -0.989 41.014 42.059 -0.092 0.000 0.893 147 L HN 0.118 nan 8.230 nan 0.000 0.432 148 I N -0.940 119.693 120.570 0.106 0.000 2.142 148 I HA -0.323 3.847 4.170 0.000 0.000 0.240 148 I C 2.591 178.940 176.117 0.385 0.000 1.078 148 I CA 1.268 62.694 61.300 0.212 0.000 1.343 148 I CB -0.558 37.568 38.000 0.211 0.000 1.046 148 I HN 0.221 nan 8.210 nan 0.000 0.405 149 A N 1.016 124.024 122.820 0.315 0.000 1.892 149 A HA -0.198 4.122 4.320 0.000 0.000 0.218 149 A C 2.307 180.127 177.584 0.393 0.000 1.188 149 A CA 1.610 53.843 52.037 0.326 0.000 0.631 149 A CB -1.005 18.094 19.000 0.165 0.000 0.822 149 A HN 0.419 nan 8.150 nan 0.000 0.447 150 L N 0.068 121.478 121.223 0.312 0.000 2.131 150 L HA -0.151 4.189 4.340 0.000 0.000 0.210 150 L C 2.798 179.882 176.870 0.358 0.000 1.092 150 L CA 1.675 56.681 54.840 0.278 0.000 0.759 150 L CB -0.960 41.233 42.059 0.222 0.000 0.903 150 L HN 0.679 nan 8.230 nan 0.000 0.435 151 T N -3.985 110.806 114.554 0.395 0.000 3.098 151 T HA -0.183 4.168 4.350 0.000 0.000 0.266 151 T C 1.212 176.005 174.700 0.154 0.000 1.145 151 T CA 0.855 63.082 62.100 0.210 0.000 1.092 151 T CB -0.412 68.365 68.868 -0.152 0.000 0.908 151 T HN 0.309 nan 8.240 nan 0.000 0.526 152 Y N -0.535 119.952 120.300 0.312 0.000 2.457 152 Y HA 0.543 5.093 4.550 0.000 0.000 0.263 152 Y C 1.953 177.939 175.900 0.143 0.000 1.164 152 Y CA -0.534 57.743 58.100 0.296 0.000 1.274 152 Y CB 0.610 39.181 38.460 0.184 0.000 1.097 152 Y HN 0.179 nan 8.280 nan 0.000 0.523 153 V N -1.230 118.815 119.914 0.219 0.000 3.332 153 V HA 0.181 4.301 4.120 0.000 0.000 0.263 153 V C 0.166 176.224 176.094 -0.060 0.000 1.562 153 V CA 0.048 62.386 62.300 0.064 0.000 1.040 153 V CB 0.693 32.549 31.823 0.054 0.000 0.857 153 V HN -0.028 nan 8.190 nan 0.000 0.428 154 L N 0.485 121.666 121.223 -0.070 0.000 2.358 154 L HA 0.487 4.828 4.340 0.000 0.000 0.268 154 L C 0.385 177.231 176.870 -0.039 0.000 1.032 154 L CA -0.369 54.366 54.840 -0.176 0.000 0.805 154 L CB 1.320 43.097 42.059 -0.470 0.000 1.253 154 L HN 0.120 nan 8.230 nan 0.000 0.452 155 E N 1.137 121.308 120.200 -0.048 0.000 2.366 155 E HA -0.029 4.322 4.350 0.000 0.000 0.266 155 E C -0.389 176.280 176.600 0.114 0.000 1.015 155 E CA 0.001 56.413 56.400 0.020 0.000 0.906 155 E CB 0.296 29.993 29.700 -0.004 0.000 0.979 155 E HN 0.460 nan 8.360 nan 0.000 0.443 156 N N 4.534 123.296 118.700 0.103 0.000 2.971 156 N HA -0.001 4.739 4.740 0.000 0.000 0.294 156 N C -1.192 174.339 175.510 0.035 0.000 1.210 156 N CA -0.036 53.069 53.050 0.091 0.000 1.157 156 N CB 0.218 38.685 38.487 -0.033 0.000 1.450 156 N HN 0.372 nan 8.380 nan 0.000 0.527 157 D N -0.875 119.573 120.400 0.081 0.000 2.787 157 D HA 0.198 4.839 4.640 0.000 0.000 0.246 157 D C 0.898 177.202 176.300 0.008 0.000 1.150 157 D CA -0.624 53.388 54.000 0.019 0.000 0.864 157 D CB 1.368 42.178 40.800 0.018 0.000 1.481 157 D HN -0.086 nan 8.370 nan 0.000 0.509 158 T N 2.053 116.570 114.554 -0.061 0.000 2.653 158 T HA -0.218 4.132 4.350 0.000 0.000 0.268 158 T C 1.809 176.452 174.700 -0.095 0.000 1.035 158 T CA 1.928 63.955 62.100 -0.122 0.000 1.154 158 T CB -0.302 68.475 68.868 -0.151 0.000 0.862 158 T HN 0.578 nan 8.240 nan 0.000 0.441 159 A N 0.859 123.643 122.820 -0.059 0.000 1.898 159 A HA -0.005 4.315 4.320 0.000 0.000 0.216 159 A C 2.660 180.196 177.584 -0.080 0.000 1.181 159 A CA 1.700 53.691 52.037 -0.075 0.000 0.620 159 A CB -0.953 18.027 19.000 -0.033 0.000 0.819 159 A HN 0.463 nan 8.150 nan 0.000 0.442 160 V N -2.540 117.356 119.914 -0.030 0.000 2.453 160 V HA -0.099 4.021 4.120 0.000 0.000 0.247 160 V C 2.103 178.170 176.094 -0.045 0.000 1.048 160 V CA 2.046 64.322 62.300 -0.039 0.000 1.049 160 V CB -0.744 31.057 31.823 -0.037 0.000 0.672 160 V HN 0.364 nan 8.190 nan 0.000 0.457 161 F N 2.028 121.904 119.950 -0.124 0.000 2.102 161 F HA -0.072 4.455 4.527 0.000 0.000 0.298 161 F C 2.601 178.292 175.800 -0.181 0.000 1.105 161 F CA 2.478 60.403 58.000 -0.124 0.000 1.239 161 F CB -0.774 38.145 39.000 -0.135 0.000 0.991 161 F HN 0.171 nan 8.300 nan 0.000 0.474 162 T N -0.303 114.206 114.554 -0.075 0.000 2.684 162 T HA -0.283 4.067 4.350 0.000 0.000 0.267 162 T C 1.981 176.337 174.700 -0.573 0.000 1.036 162 T CA 1.847 63.718 62.100 -0.380 0.000 1.148 162 T CB -0.331 68.174 68.868 -0.606 0.000 0.863 162 T HN 0.091 nan 8.240 nan 0.000 0.436 163 R N 1.000 121.259 120.500 -0.402 0.000 2.073 163 R HA -0.083 4.257 4.340 0.000 0.000 0.234 163 R C 2.449 178.744 176.300 -0.008 0.000 1.134 163 R CA 1.439 57.432 56.100 -0.179 0.000 0.952 163 R CB -0.521 29.763 30.300 -0.027 0.000 0.850 163 R HN 0.185 nan 8.270 nan 0.000 0.433 164 Q N 0.460 120.239 119.800 -0.035 0.000 2.050 164 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 164 Q C 2.234 178.274 176.000 0.066 0.000 0.980 164 Q CA 1.782 57.591 55.803 0.010 0.000 0.840 164 Q CB -0.370 28.327 28.738 -0.069 0.000 0.898 164 Q HN 0.433 nan 8.270 nan 0.000 0.424 165 L N -1.339 119.942 121.223 0.096 0.000 2.083 165 L HA -0.191 4.150 4.340 0.000 0.000 0.209 165 L C 2.222 179.277 176.870 0.309 0.000 1.083 165 L CA 0.878 55.856 54.840 0.230 0.000 0.752 165 L CB -0.524 41.746 42.059 0.351 0.000 0.899 165 L HN 0.292 nan 8.230 nan 0.000 0.433 166 W N 0.872 122.238 121.300 0.111 0.000 2.374 166 W HA -0.130 4.530 4.660 0.000 0.000 0.288 166 W C 2.482 178.984 176.519 -0.028 0.000 1.218 166 W CA 0.817 58.143 57.345 -0.032 0.000 1.245 166 W CB -0.618 28.819 29.460 -0.038 0.000 1.126 166 W HN 0.281 nan 8.180 nan 0.000 0.545 167 E N -1.172 119.166 120.200 0.230 0.000 2.216 167 E HA -0.043 4.307 4.350 0.000 0.000 0.192 167 E C 2.349 178.990 176.600 0.069 0.000 0.988 167 E CA 0.927 57.401 56.400 0.124 0.000 0.834 167 E CB -0.570 29.189 29.700 0.099 0.000 0.772 167 E HN 0.176 nan 8.360 nan 0.000 0.479 168 G N 0.150 108.994 108.800 0.073 0.000 2.776 168 G HA2 -0.069 3.892 3.960 0.000 0.000 0.209 168 G HA3 -0.069 3.892 3.960 0.000 0.000 0.209 168 G C 0.239 175.161 174.900 0.036 0.000 1.145 168 G CA 0.175 45.296 45.100 0.034 0.000 0.791 168 G HN 0.028 nan 8.290 nan 0.000 0.530 169 S N -2.060 113.664 115.700 0.040 0.000 2.582 169 S HA 0.218 4.688 4.470 0.000 0.000 0.296 169 S C 0.839 175.426 174.600 -0.023 0.000 1.118 169 S CA -0.484 57.725 58.200 0.016 0.000 0.947 169 S CB 0.888 64.110 63.200 0.036 0.000 1.131 169 S HN 0.086 nan 8.310 nan 0.000 0.453 170 T N 2.465 116.994 114.554 -0.041 0.000 2.680 170 T HA -0.235 4.116 4.350 0.000 0.000 0.268 170 T C 1.851 176.454 174.700 -0.161 0.000 1.033 170 T CA 2.163 64.213 62.100 -0.083 0.000 1.152 170 T CB -0.289 68.540 68.868 -0.066 0.000 0.859 170 T HN 0.855 nan 8.240 nan 0.000 0.452 171 E N 0.406 120.509 120.200 -0.162 0.000 2.418 171 E HA -0.084 4.266 4.350 0.000 0.000 0.197 171 E C 2.103 178.520 176.600 -0.305 0.000 1.026 171 E CA 0.842 57.097 56.400 -0.242 0.000 0.862 171 E CB -0.803 28.805 29.700 -0.153 0.000 0.799 171 E HN 0.505 nan 8.360 nan 0.000 0.518 172 C N 1.323 120.447 119.300 -0.294 0.000 2.413 172 C HA -0.131 4.329 4.460 0.000 0.000 0.276 172 C C 2.475 176.974 174.990 -0.817 0.000 1.248 172 C CA 0.486 59.165 59.018 -0.565 0.000 1.742 172 C CB -1.096 26.431 27.740 -0.355 0.000 2.017 172 C HN 0.547 nan 8.230 nan 0.000 0.481 173 L N 1.255 122.040 121.223 -0.730 0.000 2.042 173 L HA -0.100 4.240 4.340 0.000 0.000 0.210 173 L C 2.456 178.973 176.870 -0.589 0.000 1.076 173 L CA 2.096 56.320 54.840 -1.027 0.000 0.749 173 L CB -1.153 40.288 42.059 -1.030 0.000 0.893 173 L HN 0.253 nan 8.230 nan 0.000 0.432 174 V N -0.805 118.818 119.914 -0.486 0.000 2.358 174 V HA -0.218 3.902 4.120 0.000 0.000 0.246 174 V C 2.689 178.649 176.094 -0.224 0.000 1.047 174 V CA 1.452 63.530 62.300 -0.369 0.000 1.035 174 V CB -0.536 30.945 31.823 -0.570 0.000 0.658 174 V HN 0.277 nan 8.190 nan 0.000 0.452 175 V N -0.061 119.716 119.914 -0.228 0.000 2.407 175 V HA -0.054 4.066 4.120 0.000 0.000 0.245 175 V C 1.104 177.271 176.094 0.122 0.000 1.041 175 V CA 1.573 63.852 62.300 -0.035 0.000 1.040 175 V CB -0.506 31.342 31.823 0.041 0.000 0.671 175 V HN 0.718 nan 8.190 nan 0.000 0.455 176 F N -1.003 119.011 119.950 0.106 0.000 2.584 176 F HA 0.542 5.069 4.527 0.000 0.000 0.328 176 F C -1.882 174.109 175.800 0.318 0.000 1.407 176 F CA -2.791 55.321 58.000 0.187 0.000 1.145 176 F CB -0.008 39.105 39.000 0.187 0.000 1.440 176 F HN -0.045 nan 8.300 nan 0.000 0.580 177 P HA -0.145 nan 4.420 nan 0.000 0.222 177 P C 0.424 177.974 177.300 0.416 0.000 1.147 177 P CA 1.318 64.538 63.100 0.199 0.000 0.790 177 P CB 0.391 32.111 31.700 0.033 0.000 0.780 178 D N -0.454 120.170 120.400 0.374 0.000 2.349 178 D HA 0.144 4.784 4.640 0.000 0.000 0.224 178 D C 1.480 178.070 176.300 0.483 0.000 1.029 178 D CA 0.960 55.167 54.000 0.345 0.000 0.879 178 D CB -0.072 40.850 40.800 0.204 0.000 0.906 178 D HN 0.182 nan 8.370 nan 0.000 0.528 179 G N 0.527 109.655 108.800 0.547 0.000 2.698 179 G HA2 -0.225 3.736 3.960 0.000 0.000 0.233 179 G HA3 -0.225 3.736 3.960 0.000 0.000 0.233 179 G C -0.401 174.565 174.900 0.109 0.000 1.352 179 G CA -0.186 45.118 45.100 0.340 0.000 0.879 179 G HN 0.575 nan 8.290 nan 0.000 0.567 180 V N 0.300 120.097 119.914 -0.195 0.000 2.487 180 V HA 0.845 4.965 4.120 0.000 0.000 0.298 180 V C 0.704 176.447 176.094 -0.585 0.000 1.028 180 V CA 0.705 62.789 62.300 -0.361 0.000 0.860 180 V CB 1.300 32.898 31.823 -0.375 0.000 0.991 180 V HN 2.302 nan 8.190 nan 0.000 0.427 181 G N 6.899 115.267 108.800 -0.720 0.000 2.390 181 G HA2 0.584 4.545 3.960 0.000 0.000 0.270 181 G HA3 0.584 4.545 3.960 0.000 0.000 0.270 181 G C -0.510 174.181 174.900 -0.348 0.000 1.211 181 G CA -0.608 44.123 45.100 -0.615 0.000 0.842 181 G HN 0.790 nan 8.290 nan 0.000 0.519 182 I N 2.096 122.494 120.570 -0.286 0.000 2.404 182 I HA 0.385 4.555 4.170 0.000 0.000 0.293 182 I C 0.128 176.139 176.117 -0.177 0.000 0.992 182 I CA -0.673 60.467 61.300 -0.267 0.000 1.149 182 I CB 1.335 39.157 38.000 -0.297 0.000 1.315 182 I HN 0.219 nan 8.210 nan 0.000 0.446 183 L N 6.422 127.548 121.223 -0.162 0.000 2.416 183 L HA 0.507 4.847 4.340 0.000 0.000 0.262 183 L C -1.979 174.785 176.870 -0.177 0.000 1.093 183 L CA -1.666 53.075 54.840 -0.165 0.000 0.801 183 L CB 1.314 43.245 42.059 -0.214 0.000 1.191 183 L HN 0.367 nan 8.230 nan 0.000 0.459 184 P HA -0.064 nan 4.420 nan 0.000 0.274 184 P C -0.986 176.250 177.300 -0.108 0.000 1.246 184 P CA -0.492 62.554 63.100 -0.091 0.000 0.795 184 P CB 0.388 32.060 31.700 -0.048 0.000 1.006 185 W N 3.007 124.185 121.300 -0.204 0.000 2.257 185 W HA 0.172 4.832 4.660 0.000 0.000 0.337 185 W C -0.576 175.833 176.519 -0.183 0.000 1.321 185 W CA 0.575 57.812 57.345 -0.179 0.000 1.267 185 W CB 0.053 29.517 29.460 0.008 0.000 1.187 185 W HN 0.218 nan 8.180 nan 0.000 0.565 186 M N 5.423 124.340 119.600 -1.139 0.000 2.593 186 M HA 0.258 4.738 4.480 0.000 0.000 0.290 186 M C -0.740 174.581 176.300 -1.631 0.000 1.244 186 M CA -1.395 53.272 55.300 -1.055 0.000 0.857 186 M CB 1.629 33.796 32.600 -0.721 0.000 1.738 186 M HN -0.063 nan 8.290 nan 0.000 0.461 187 V N 4.023 123.371 119.914 -0.943 0.000 2.493 187 V HA 0.108 4.229 4.120 0.000 0.000 0.292 187 V C -1.817 173.958 176.094 -0.531 0.000 1.016 187 V CA -0.683 61.253 62.300 -0.607 0.000 1.097 187 V CB -0.247 31.474 31.823 -0.170 0.000 0.947 187 V HN 0.597 nan 8.190 nan 0.000 0.479 188 P HA 0.248 nan 4.420 nan 0.000 0.274 188 P C 0.687 177.932 177.300 -0.091 0.000 1.246 188 P CA 0.629 63.579 63.100 -0.251 0.000 0.795 188 P CB 0.942 32.704 31.700 0.104 0.000 1.006 189 G N -0.304 108.482 108.800 -0.023 0.000 2.143 189 G HA2 -0.175 3.785 3.960 0.000 0.000 0.248 189 G HA3 -0.175 3.785 3.960 0.000 0.000 0.248 189 G C 0.244 175.129 174.900 -0.024 0.000 0.991 189 G CA 0.465 45.583 45.100 0.031 0.000 0.689 189 G HN 0.942 nan 8.290 nan 0.000 0.522 190 T N -3.615 110.886 114.554 -0.089 0.000 2.938 190 T HA 0.641 4.991 4.350 0.000 0.000 0.285 190 T C 0.731 175.378 174.700 -0.089 0.000 1.028 190 T CA 0.310 62.356 62.100 -0.090 0.000 1.005 190 T CB 1.877 70.668 68.868 -0.128 0.000 1.157 190 T HN -0.118 nan 8.240 nan 0.000 0.550 191 D N 0.047 120.405 120.400 -0.070 0.000 2.183 191 D HA 0.014 4.654 4.640 0.000 0.000 0.203 191 D C 1.773 178.019 176.300 -0.090 0.000 0.969 191 D CA 0.874 54.838 54.000 -0.059 0.000 0.842 191 D CB 0.055 40.832 40.800 -0.037 0.000 0.957 191 D HN 0.670 nan 8.370 nan 0.000 0.484 192 E N 0.546 120.676 120.200 -0.116 0.000 2.051 192 E HA -0.115 4.235 4.350 0.000 0.000 0.192 192 E C 2.015 178.492 176.600 -0.205 0.000 0.991 192 E CA 0.458 56.774 56.400 -0.141 0.000 0.799 192 E CB -0.220 29.397 29.700 -0.139 0.000 0.748 192 E HN 0.310 nan 8.360 nan 0.000 0.449 193 I N 0.371 120.767 120.570 -0.291 0.000 2.394 193 I HA -0.144 4.026 4.170 0.000 0.000 0.251 193 I C 2.004 177.941 176.117 -0.300 0.000 1.136 193 I CA 1.185 62.218 61.300 -0.445 0.000 1.425 193 I CB -0.261 37.287 38.000 -0.753 0.000 1.079 193 I HN 0.199 nan 8.210 nan 0.000 0.425 194 G N -0.152 108.539 108.800 -0.183 0.000 2.459 194 G HA2 -0.342 3.619 3.960 0.000 0.000 0.217 194 G HA3 -0.342 3.619 3.960 0.000 0.000 0.217 194 G C 1.464 176.300 174.900 -0.106 0.000 1.183 194 G CA 0.798 45.831 45.100 -0.111 0.000 0.776 194 G HN 0.349 nan 8.290 nan 0.000 0.552 195 Q N 0.178 119.920 119.800 -0.096 0.000 2.061 195 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 195 Q C 2.897 178.842 176.000 -0.092 0.000 0.984 195 Q CA 2.022 57.780 55.803 -0.076 0.000 0.846 195 Q CB -0.462 28.235 28.738 -0.068 0.000 0.902 195 Q HN 0.444 nan 8.270 nan 0.000 0.421 196 A N -0.740 122.003 122.820 -0.128 0.000 1.933 196 A HA -0.203 4.117 4.320 0.000 0.000 0.218 196 A C 2.226 179.743 177.584 -0.113 0.000 1.175 196 A CA 1.970 53.929 52.037 -0.130 0.000 0.628 196 A CB -0.922 17.968 19.000 -0.183 0.000 0.814 196 A HN 0.438 nan 8.150 nan 0.000 0.444 197 T N 0.210 114.686 114.554 -0.131 0.000 2.737 197 T HA 0.014 4.364 4.350 0.000 0.000 0.265 197 T C 2.261 176.890 174.700 -0.119 0.000 1.038 197 T CA 1.531 63.553 62.100 -0.131 0.000 1.144 197 T CB -0.465 68.257 68.868 -0.242 0.000 0.866 197 T HN 0.595 nan 8.240 nan 0.000 0.434 198 A N 1.245 124.003 122.820 -0.103 0.000 1.940 198 A HA -0.164 4.156 4.320 0.000 0.000 0.219 198 A C 2.334 179.895 177.584 -0.039 0.000 1.176 198 A CA 1.385 53.386 52.037 -0.060 0.000 0.631 198 A CB -0.632 18.349 19.000 -0.032 0.000 0.814 198 A HN 0.413 nan 8.150 nan 0.000 0.446 199 Q N -0.736 119.039 119.800 -0.042 0.000 2.050 199 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 199 Q C 1.942 177.932 176.000 -0.015 0.000 0.980 199 Q CA 1.549 57.334 55.803 -0.029 0.000 0.840 199 Q CB -0.191 28.525 28.738 -0.037 0.000 0.898 199 Q HN 0.647 nan 8.270 nan 0.000 0.424 200 E N -0.038 120.159 120.200 -0.005 0.000 2.153 200 E HA -0.142 4.208 4.350 0.000 0.000 0.194 200 E C 1.836 178.478 176.600 0.070 0.000 0.988 200 E CA 0.680 57.118 56.400 0.063 0.000 0.811 200 E CB -0.068 29.659 29.700 0.044 0.000 0.746 200 E HN 0.345 nan 8.360 nan 0.000 0.466 201 M N 0.570 120.173 119.600 0.006 0.000 2.539 201 M HA -0.119 4.361 4.480 0.000 0.000 0.261 201 M C 1.768 178.058 176.300 -0.017 0.000 1.069 201 M CA 1.150 56.449 55.300 -0.001 0.000 1.081 201 M CB -0.604 31.981 32.600 -0.024 0.000 1.412 201 M HN 0.119 nan 8.290 nan 0.000 0.482 202 Q N -0.384 119.395 119.800 -0.034 0.000 2.297 202 Q HA -0.117 4.224 4.340 0.000 0.000 0.204 202 Q C 1.418 177.357 176.000 -0.102 0.000 0.962 202 Q CA 0.990 56.765 55.803 -0.048 0.000 0.879 202 Q CB 0.106 28.820 28.738 -0.040 0.000 0.947 202 Q HN 0.488 nan 8.270 nan 0.000 0.462 203 K N -1.065 119.212 120.400 -0.204 0.000 2.425 203 K HA 0.160 4.480 4.320 0.000 0.000 0.201 203 K C -0.384 175.845 176.600 -0.617 0.000 1.128 203 K CA 0.168 56.193 56.287 -0.438 0.000 1.000 203 K CB 0.835 32.960 32.500 -0.624 0.000 0.961 203 K HN 0.156 nan 8.250 nan 0.000 0.555 204 H N -1.681 117.396 119.070 0.012 0.000 2.928 204 H HA 0.146 4.703 4.556 0.000 0.000 0.371 204 H C 0.298 175.630 175.328 0.007 0.000 1.186 204 H CA -0.687 55.372 56.048 0.018 0.000 1.134 204 H CB 1.956 31.710 29.762 -0.012 0.000 1.824 204 H HN -0.079 nan 8.280 nan 0.000 0.554 205 S N 0.805 116.592 115.700 0.145 0.000 2.535 205 S HA 0.180 4.651 4.470 0.000 0.000 0.214 205 S C -0.004 174.604 174.600 0.014 0.000 0.980 205 S CA 0.029 58.273 58.200 0.074 0.000 0.907 205 S CB 0.298 63.552 63.200 0.089 0.000 0.790 205 S HN 0.198 nan 8.310 nan 0.000 0.510 206 L N 2.131 123.343 121.223 -0.018 0.000 2.385 206 L HA 0.687 5.027 4.340 0.000 0.000 0.273 206 L C -1.052 175.730 176.870 -0.148 0.000 0.990 206 L CA -0.944 53.813 54.840 -0.139 0.000 0.821 206 L CB 1.940 43.821 42.059 -0.297 0.000 1.279 206 L HN 0.083 nan 8.230 nan 0.000 0.412 207 V N 4.962 124.781 119.914 -0.158 0.000 2.638 207 V HA 0.510 4.630 4.120 0.000 0.000 0.306 207 V C -0.237 175.732 176.094 -0.207 0.000 1.052 207 V CA -0.677 61.521 62.300 -0.170 0.000 0.885 207 V CB 2.269 34.018 31.823 -0.123 0.000 0.999 207 V HN 0.507 nan 8.190 nan 0.000 0.424 208 L N 3.386 124.466 121.223 -0.238 0.000 2.322 208 L HA 0.526 4.866 4.340 0.000 0.000 0.279 208 L C -1.198 175.663 176.870 -0.014 0.000 1.036 208 L CA -0.372 54.324 54.840 -0.241 0.000 0.807 208 L CB 1.748 43.527 42.059 -0.467 0.000 1.226 208 L HN 0.598 nan 8.230 nan 0.000 0.433 209 W N 3.812 124.952 121.300 -0.267 0.000 2.299 209 W HA 0.388 5.048 4.660 0.000 0.000 0.319 209 W C -2.147 174.212 176.519 -0.266 0.000 1.008 209 W CA -3.099 54.074 57.345 -0.287 0.000 1.384 209 W CB 0.384 29.654 29.460 -0.317 0.000 1.220 209 W HN 0.161 nan 8.180 nan 0.000 0.402 210 P HA -0.089 nan 4.420 nan 0.000 0.263 210 P C 0.041 177.069 177.300 -0.454 0.000 1.175 210 P CA 0.742 63.464 63.100 -0.630 0.000 0.761 210 P CB 0.094 31.146 31.700 -1.079 0.000 0.794 211 F N -1.738 118.186 119.950 -0.044 0.000 3.048 211 F HA -0.316 4.211 4.527 0.000 0.000 0.287 211 F C 1.091 177.039 175.800 0.247 0.000 0.796 211 F CA 1.010 59.027 58.000 0.028 0.000 1.111 211 F CB -2.193 36.806 39.000 -0.001 0.000 1.320 211 F HN 0.607 nan 8.300 nan 0.000 0.430 212 H N -1.539 117.641 119.070 0.183 0.000 2.460 212 H HA 0.575 5.131 4.556 0.000 0.000 0.140 212 H C 1.270 176.600 175.328 0.004 0.000 1.101 212 H CA 0.390 56.513 56.048 0.125 0.000 1.101 212 H CB 1.285 31.206 29.762 0.265 0.000 0.893 212 H HN 0.210 nan 8.280 nan 0.000 0.286 213 G N 0.757 109.725 108.800 0.280 0.000 2.392 213 G HA2 0.343 4.304 3.960 0.000 0.000 0.260 213 G HA3 0.343 4.304 3.960 0.000 0.000 0.260 213 G C -1.936 172.931 174.900 -0.056 0.000 1.226 213 G CA 0.093 45.263 45.100 0.116 0.000 0.913 213 G HN 0.426 nan 8.290 nan 0.000 0.483 214 V N -0.717 119.102 119.914 -0.158 0.000 3.130 214 V HA 0.918 5.038 4.120 0.000 0.000 0.310 214 V C -1.729 174.199 176.094 -0.276 0.000 1.158 214 V CA -0.993 61.160 62.300 -0.245 0.000 1.029 214 V CB 2.031 33.665 31.823 -0.315 0.000 1.057 214 V HN 0.729 nan 8.190 nan 0.000 0.436 215 F N 2.197 121.897 119.950 -0.417 0.000 2.547 215 F HA 0.875 5.403 4.527 0.000 0.000 0.316 215 F C 0.529 176.160 175.800 -0.282 0.000 1.121 215 F CA -0.020 57.746 58.000 -0.389 0.000 0.911 215 F CB 2.450 41.132 39.000 -0.530 0.000 1.179 215 F HN 0.715 nan 8.300 nan 0.000 0.443 216 G N 0.687 109.425 108.800 -0.103 0.000 2.619 216 G HA2 0.566 4.526 3.960 0.000 0.000 0.296 216 G HA3 0.566 4.526 3.960 0.000 0.000 0.296 216 G C -1.771 173.115 174.900 -0.024 0.000 1.334 216 G CA -0.817 44.240 45.100 -0.071 0.000 0.934 216 G HN 0.598 nan 8.290 nan 0.000 0.476 217 S N -1.129 114.572 115.700 0.001 0.000 2.548 217 S HA 0.920 5.390 4.470 0.000 0.000 0.286 217 S C -0.019 174.615 174.600 0.057 0.000 1.098 217 S CA 0.175 58.386 58.200 0.019 0.000 0.930 217 S CB 1.657 64.861 63.200 0.006 0.000 1.070 217 S HN 1.793 nan 8.310 nan 0.000 0.480 218 G N 2.533 111.383 108.800 0.084 0.000 2.559 218 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 218 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 218 G C -2.851 172.118 174.900 0.116 0.000 1.424 218 G CA -0.879 44.280 45.100 0.099 0.000 0.786 218 G HN 0.407 nan 8.290 nan 0.000 0.485 219 P HA 0.056 nan 4.420 nan 0.000 0.217 219 P C 0.990 178.361 177.300 0.119 0.000 1.151 219 P CA 1.680 64.840 63.100 0.101 0.000 0.828 219 P CB 0.131 31.877 31.700 0.077 0.000 0.788 220 T N -4.942 109.688 114.554 0.127 0.000 2.865 220 T HA 0.369 4.719 4.350 0.000 0.000 0.294 220 T C 0.793 175.599 174.700 0.177 0.000 1.119 220 T CA -0.847 61.342 62.100 0.148 0.000 1.007 220 T CB 0.807 69.740 68.868 0.107 0.000 1.225 220 T HN -0.306 nan 8.240 nan 0.000 0.515 221 L N 1.033 122.378 121.223 0.204 0.000 2.013 221 L HA -0.032 4.308 4.340 0.000 0.000 0.212 221 L C 2.219 179.212 176.870 0.206 0.000 1.073 221 L CA 1.938 56.903 54.840 0.209 0.000 0.753 221 L CB -1.399 40.783 42.059 0.206 0.000 0.890 221 L HN 0.774 nan 8.230 nan 0.000 0.432 222 D N -0.647 119.849 120.400 0.160 0.000 2.117 222 D HA -0.165 4.475 4.640 0.000 0.000 0.197 222 D C 2.110 178.530 176.300 0.200 0.000 0.987 222 D CA 1.092 55.183 54.000 0.152 0.000 0.829 222 D CB 0.059 40.913 40.800 0.091 0.000 0.961 222 D HN 0.443 nan 8.370 nan 0.000 0.460 223 E N 0.103 120.401 120.200 0.163 0.000 2.107 223 E HA -0.078 4.273 4.350 0.000 0.000 0.191 223 E C 2.063 178.766 176.600 0.171 0.000 0.982 223 E CA 0.866 57.359 56.400 0.154 0.000 0.809 223 E CB -0.374 29.399 29.700 0.121 0.000 0.756 223 E HN 0.276 nan 8.360 nan 0.000 0.459 224 T N 1.443 116.105 114.554 0.179 0.000 2.737 224 T HA -0.121 4.229 4.350 0.000 0.000 0.265 224 T C 1.620 176.428 174.700 0.179 0.000 1.038 224 T CA 0.939 63.131 62.100 0.154 0.000 1.144 224 T CB -0.472 68.486 68.868 0.151 0.000 0.866 224 T HN 0.151 nan 8.240 nan 0.000 0.434 225 F N 2.041 122.064 119.950 0.122 0.000 2.134 225 F HA -0.001 4.526 4.527 0.000 0.000 0.299 225 F C 2.414 178.316 175.800 0.170 0.000 1.097 225 F CA 1.339 59.438 58.000 0.165 0.000 1.264 225 F CB -0.603 38.495 39.000 0.164 0.000 1.001 225 F HN 0.193 nan 8.300 nan 0.000 0.479 226 G N 0.397 109.430 108.800 0.388 0.000 2.422 226 G HA2 -0.283 3.678 3.960 0.000 0.000 0.218 226 G HA3 -0.283 3.678 3.960 0.000 0.000 0.218 226 G C 1.523 176.520 174.900 0.162 0.000 1.146 226 G CA 0.978 46.248 45.100 0.284 0.000 0.769 226 G HN 0.443 nan 8.290 nan 0.000 0.547 227 L N 0.569 121.865 121.223 0.122 0.000 2.027 227 L HA 0.136 4.476 4.340 0.000 0.000 0.206 227 L C 2.631 179.496 176.870 -0.010 0.000 1.074 227 L CA 1.398 56.294 54.840 0.094 0.000 0.745 227 L CB -0.408 41.699 42.059 0.079 0.000 0.898 227 L HN 0.236 nan 8.230 nan 0.000 0.433 228 I N -0.231 120.274 120.570 -0.108 0.000 2.226 228 I HA -0.253 3.917 4.170 0.000 0.000 0.245 228 I C 2.166 178.126 176.117 -0.262 0.000 1.100 228 I CA 1.511 62.645 61.300 -0.276 0.000 1.374 228 I CB -0.515 37.242 38.000 -0.406 0.000 1.057 228 I HN 0.342 nan 8.210 nan 0.000 0.413 229 D N 0.583 120.909 120.400 -0.122 0.000 2.149 229 D HA -0.161 4.480 4.640 0.000 0.000 0.198 229 D C 2.106 178.469 176.300 0.104 0.000 0.990 229 D CA 1.513 55.569 54.000 0.093 0.000 0.839 229 D CB 0.038 40.983 40.800 0.242 0.000 0.948 229 D HN 0.199 nan 8.370 nan 0.000 0.460 230 T N -0.254 114.371 114.554 0.119 0.000 2.674 230 T HA -0.116 4.235 4.350 0.000 0.000 0.265 230 T C 1.963 176.787 174.700 0.207 0.000 1.039 230 T CA 1.758 63.968 62.100 0.183 0.000 1.150 230 T CB -0.586 68.433 68.868 0.251 0.000 0.864 230 T HN 0.235 nan 8.240 nan 0.000 0.427 231 A N 1.484 124.392 122.820 0.147 0.000 1.908 231 A HA -0.172 4.148 4.320 0.000 0.000 0.218 231 A C 2.200 179.779 177.584 -0.008 0.000 1.181 231 A CA 2.155 54.205 52.037 0.022 0.000 0.627 231 A CB -0.646 18.149 19.000 -0.342 0.000 0.818 231 A HN 0.508 nan 8.150 nan 0.000 0.445 232 E N -0.105 120.039 120.200 -0.093 0.000 2.208 232 E HA -0.156 4.195 4.350 0.000 0.000 0.193 232 E C 1.875 178.502 176.600 0.046 0.000 0.988 232 E CA 1.548 57.894 56.400 -0.091 0.000 0.828 232 E CB -0.108 29.420 29.700 -0.287 0.000 0.763 232 E HN 0.447 nan 8.360 nan 0.000 0.478 233 K N -0.032 120.425 120.400 0.093 0.000 2.062 233 K HA 0.019 4.339 4.320 0.000 0.000 0.205 233 K C 2.168 178.818 176.600 0.083 0.000 1.051 233 K CA 1.573 57.924 56.287 0.106 0.000 0.941 233 K CB -0.893 31.676 32.500 0.116 0.000 0.719 233 K HN 0.083 nan 8.250 nan 0.000 0.440 234 S N -0.344 115.417 115.700 0.102 0.000 2.356 234 S HA -0.101 4.369 4.470 0.000 0.000 0.223 234 S C 1.957 176.595 174.600 0.063 0.000 1.032 234 S CA 1.414 59.673 58.200 0.099 0.000 1.005 234 S CB -0.616 62.691 63.200 0.178 0.000 0.867 234 S HN 0.462 nan 8.310 nan 0.000 0.449 235 A N 0.955 123.818 122.820 0.072 0.000 1.883 235 A HA -0.198 4.122 4.320 0.000 0.000 0.217 235 A C 2.170 179.778 177.584 0.040 0.000 1.186 235 A CA 1.978 54.053 52.037 0.063 0.000 0.624 235 A CB -1.078 17.967 19.000 0.075 0.000 0.822 235 A HN 0.738 nan 8.150 nan 0.000 0.444 236 Q N -0.270 119.558 119.800 0.047 0.000 2.112 236 Q HA -0.166 4.175 4.340 0.000 0.000 0.206 236 Q C 1.993 177.997 176.000 0.006 0.000 0.987 236 Q CA 2.209 58.037 55.803 0.042 0.000 0.858 236 Q CB -0.264 28.513 28.738 0.065 0.000 0.905 236 Q HN 0.430 nan 8.270 nan 0.000 0.420 237 V N 1.070 120.980 119.914 -0.006 0.000 2.261 237 V HA -0.298 3.823 4.120 0.000 0.000 0.246 237 V C 2.388 178.407 176.094 -0.125 0.000 1.047 237 V CA 1.740 64.014 62.300 -0.044 0.000 1.015 237 V CB -0.601 31.204 31.823 -0.030 0.000 0.642 237 V HN 0.401 nan 8.190 nan 0.000 0.446 238 L N -0.340 120.785 121.223 -0.164 0.000 2.042 238 L HA -0.188 4.152 4.340 0.000 0.000 0.210 238 L C 2.483 179.123 176.870 -0.383 0.000 1.076 238 L CA 1.267 55.865 54.840 -0.403 0.000 0.749 238 L CB -0.851 41.030 42.059 -0.297 0.000 0.893 238 L HN 0.202 nan 8.230 nan 0.000 0.432 239 V N -0.115 119.741 119.914 -0.098 0.000 2.407 239 V HA -0.290 3.830 4.120 0.000 0.000 0.248 239 V C 2.483 178.568 176.094 -0.016 0.000 1.055 239 V CA 1.816 64.125 62.300 0.015 0.000 1.049 239 V CB -0.525 31.335 31.823 0.063 0.000 0.662 239 V HN 0.423 nan 8.190 nan 0.000 0.455 240 K N -0.402 119.966 120.400 -0.052 0.000 2.062 240 K HA -0.087 4.234 4.320 0.000 0.000 0.205 240 K C 2.057 178.619 176.600 -0.063 0.000 1.051 240 K CA 1.184 57.449 56.287 -0.037 0.000 0.941 240 K CB -0.362 32.120 32.500 -0.030 0.000 0.719 240 K HN 0.305 nan 8.250 nan 0.000 0.440 241 V N 0.799 120.621 119.914 -0.154 0.000 2.287 241 V HA -0.284 3.836 4.120 0.000 0.000 0.248 241 V C 1.922 177.963 176.094 -0.089 0.000 1.053 241 V CA 1.749 63.946 62.300 -0.173 0.000 1.027 241 V CB -0.653 31.000 31.823 -0.283 0.000 0.646 241 V HN 0.313 nan 8.190 nan 0.000 0.447 242 Y N 0.188 120.488 120.300 0.000 0.000 2.242 242 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 242 Y C 2.761 178.661 175.900 0.001 0.000 1.137 242 Y CA 0.940 59.039 58.100 -0.003 0.000 1.181 242 Y CB -0.281 38.175 38.460 -0.007 0.000 0.989 242 Y HN 0.194 nan 8.280 nan 0.000 0.527 243 S N -0.116 115.661 115.700 0.128 0.000 2.474 243 S HA -0.100 4.370 4.470 0.000 0.000 0.235 243 S C 1.523 176.153 174.600 0.051 0.000 0.997 243 S CA 0.942 59.187 58.200 0.075 0.000 0.949 243 S CB -0.193 63.036 63.200 0.048 0.000 0.766 243 S HN 0.441 nan 8.310 nan 0.000 0.517 244 M N 0.222 119.847 119.600 0.043 0.000 2.431 244 M HA 0.213 4.693 4.480 0.000 0.000 0.237 244 M C 1.405 177.728 176.300 0.039 0.000 1.130 244 M CA 0.275 55.592 55.300 0.029 0.000 1.002 244 M CB 0.606 33.212 32.600 0.010 0.000 1.524 244 M HN 0.479 nan 8.290 nan 0.000 0.482 245 G N 0.133 108.971 108.800 0.064 0.000 2.211 245 G HA2 -0.037 3.923 3.960 0.000 0.000 0.201 245 G HA3 -0.037 3.923 3.960 0.000 0.000 0.201 245 G C 0.359 175.312 174.900 0.088 0.000 0.997 245 G CA -0.356 44.782 45.100 0.062 0.000 0.652 245 G HN 0.877 nan 8.290 nan 0.000 0.500 246 G N -0.855 108.019 108.800 0.123 0.000 2.479 246 G HA2 0.315 4.275 3.960 0.000 0.000 0.686 246 G HA3 0.315 4.275 3.960 0.000 0.000 0.686 246 G C -0.163 174.794 174.900 0.095 0.000 1.295 246 G CA -0.134 45.073 45.100 0.178 0.000 0.922 246 G HN 0.982 nan 8.290 nan 0.000 0.582 247 M N 0.986 120.649 119.600 0.105 0.000 2.246 247 M HA 0.232 4.712 4.480 0.000 0.000 0.350 247 M C 1.597 177.922 176.300 0.042 0.000 1.406 247 M CA 0.469 55.799 55.300 0.050 0.000 1.089 247 M CB 0.989 33.622 32.600 0.056 0.000 1.782 247 M HN 0.711 nan 8.290 nan 0.000 0.457 248 K N 2.755 123.170 120.400 0.025 0.000 2.354 248 K HA 0.082 4.402 4.320 0.000 0.000 0.194 248 K C 0.006 176.618 176.600 0.019 0.000 1.045 248 K CA 0.462 56.763 56.287 0.023 0.000 1.026 248 K CB 0.716 33.227 32.500 0.018 0.000 0.866 248 K HN 0.725 nan 8.250 nan 0.000 0.530 249 Q N -0.048 119.762 119.800 0.017 0.000 2.534 249 Q HA 0.370 4.710 4.340 0.000 0.000 0.290 249 Q C -1.241 174.769 176.000 0.016 0.000 0.991 249 Q CA -0.742 55.071 55.803 0.017 0.000 0.783 249 Q CB 1.869 30.615 28.738 0.013 0.000 1.470 249 Q HN 0.019 nan 8.270 nan 0.000 0.406 250 T N -0.663 113.903 114.554 0.020 0.000 2.693 250 T HA 0.512 4.862 4.350 0.000 0.000 0.304 250 T C -1.122 173.594 174.700 0.026 0.000 1.471 250 T CA -0.704 61.409 62.100 0.022 0.000 0.993 250 T CB 0.982 69.870 68.868 0.032 0.000 1.554 250 T HN 0.554 nan 8.240 nan 0.000 0.496 251 I N 3.553 124.142 120.570 0.031 0.000 2.517 251 I HA 0.261 4.431 4.170 0.000 0.000 0.285 251 I C 1.168 177.311 176.117 0.043 0.000 1.106 251 I CA -0.187 61.132 61.300 0.031 0.000 1.402 251 I CB 0.927 38.944 38.000 0.029 0.000 1.399 251 I HN 0.654 nan 8.210 nan 0.000 0.535 252 S N 6.591 122.311 115.700 0.035 0.000 2.652 252 S HA 0.301 4.771 4.470 0.000 0.000 0.270 252 S C 1.189 175.816 174.600 0.046 0.000 1.243 252 S CA -0.702 57.523 58.200 0.040 0.000 0.999 252 S CB 1.742 64.959 63.200 0.029 0.000 0.973 252 S HN 0.719 nan 8.310 nan 0.000 0.544 253 R N 0.582 121.114 120.500 0.054 0.000 2.103 253 R HA -0.185 4.156 4.340 0.000 0.000 0.242 253 R C 2.183 178.504 176.300 0.036 0.000 1.142 253 R CA 2.126 58.262 56.100 0.060 0.000 0.960 253 R CB -0.655 29.682 30.300 0.062 0.000 0.858 253 R HN 0.963 nan 8.270 nan 0.000 0.439 254 E N 0.281 120.497 120.200 0.026 0.000 2.058 254 E HA -0.219 4.131 4.350 0.000 0.000 0.194 254 E C 1.702 178.306 176.600 0.006 0.000 0.997 254 E CA 1.586 57.995 56.400 0.016 0.000 0.801 254 E CB 0.061 29.770 29.700 0.015 0.000 0.746 254 E HN 0.460 nan 8.360 nan 0.000 0.450 255 E N 0.362 120.566 120.200 0.007 0.000 2.051 255 E HA -0.193 4.157 4.350 0.000 0.000 0.192 255 E C 2.324 178.910 176.600 -0.023 0.000 0.991 255 E CA 1.109 57.508 56.400 -0.002 0.000 0.799 255 E CB -0.104 29.598 29.700 0.003 0.000 0.748 255 E HN 0.304 nan 8.360 nan 0.000 0.449 256 L N 0.639 121.843 121.223 -0.031 0.000 2.042 256 L HA -0.228 4.112 4.340 0.000 0.000 0.210 256 L C 2.447 179.255 176.870 -0.104 0.000 1.076 256 L CA 1.040 55.822 54.840 -0.095 0.000 0.749 256 L CB -0.399 41.621 42.059 -0.065 0.000 0.893 256 L HN 0.170 nan 8.230 nan 0.000 0.432 257 I N -0.267 120.274 120.570 -0.048 0.000 2.226 257 I HA -0.273 3.897 4.170 0.000 0.000 0.245 257 I C 2.769 178.869 176.117 -0.029 0.000 1.100 257 I CA 1.186 62.464 61.300 -0.037 0.000 1.374 257 I CB -0.451 37.544 38.000 -0.008 0.000 1.057 257 I HN 0.189 nan 8.210 nan 0.000 0.413 258 A N 0.474 123.283 122.820 -0.017 0.000 1.933 258 A HA -0.203 4.117 4.320 0.000 0.000 0.218 258 A C 2.247 179.836 177.584 0.008 0.000 1.175 258 A CA 1.481 53.514 52.037 -0.007 0.000 0.628 258 A CB -0.734 18.265 19.000 -0.002 0.000 0.814 258 A HN 0.383 nan 8.150 nan 0.000 0.444 259 L N 0.004 121.230 121.223 0.006 0.000 2.017 259 L HA -0.003 4.337 4.340 0.000 0.000 0.208 259 L C 2.436 179.353 176.870 0.079 0.000 1.073 259 L CA 2.311 57.184 54.840 0.056 0.000 0.745 259 L CB -1.019 41.011 42.059 -0.049 0.000 0.894 259 L HN 0.297 nan 8.230 nan 0.000 0.432 260 G N -0.957 107.821 108.800 -0.036 0.000 2.418 260 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 260 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 260 G C 1.723 176.632 174.900 0.015 0.000 1.158 260 G CA 0.778 45.855 45.100 -0.039 0.000 0.771 260 G HN 0.354 nan 8.290 nan 0.000 0.545 261 K N -0.039 120.361 120.400 0.000 0.000 2.026 261 K HA -0.090 4.230 4.320 0.000 0.000 0.208 261 K C 2.612 179.193 176.600 -0.033 0.000 1.048 261 K CA 1.286 57.566 56.287 -0.012 0.000 0.929 261 K CB -0.116 32.373 32.500 -0.020 0.000 0.713 261 K HN 0.183 nan 8.250 nan 0.000 0.439 262 R N 0.319 120.795 120.500 -0.041 0.000 2.120 262 R HA -0.091 4.249 4.340 0.000 0.000 0.234 262 R C 1.247 177.326 176.300 -0.368 0.000 1.123 262 R CA 1.438 57.414 56.100 -0.208 0.000 0.975 262 R CB -0.177 29.972 30.300 -0.251 0.000 0.866 262 R HN 0.061 nan 8.270 nan 0.000 0.446 263 F N -0.024 119.891 119.950 -0.058 0.000 2.660 263 F HA 0.376 4.903 4.527 0.000 0.000 0.302 263 F C 1.174 176.946 175.800 -0.046 0.000 1.103 263 F CA 0.246 58.214 58.000 -0.053 0.000 1.340 263 F CB 0.626 39.585 39.000 -0.068 0.000 1.048 263 F HN 0.229 nan 8.300 nan 0.000 0.551 264 G N 1.605 110.436 108.800 0.052 0.000 2.338 264 G HA2 -0.198 3.762 3.960 0.000 0.000 0.296 264 G HA3 -0.198 3.762 3.960 0.000 0.000 0.296 264 G C -0.491 174.434 174.900 0.042 0.000 1.040 264 G CA 0.230 45.346 45.100 0.027 0.000 1.004 264 G HN 0.250 nan 8.290 nan 0.000 0.509 265 V N -0.113 119.824 119.914 0.037 0.000 2.789 265 V HA 0.849 4.969 4.120 0.000 0.000 0.311 265 V C 0.354 176.446 176.094 -0.002 0.000 1.073 265 V CA 0.065 62.376 62.300 0.018 0.000 0.921 265 V CB 2.444 34.273 31.823 0.010 0.000 1.009 265 V HN 0.878 nan 8.190 nan 0.000 0.426 266 T N 5.603 120.165 114.554 0.012 0.000 2.874 266 T HA 0.556 4.907 4.350 0.000 0.000 0.321 266 T C -2.603 172.122 174.700 0.042 0.000 1.075 266 T CA -1.756 60.356 62.100 0.019 0.000 0.966 266 T CB 1.200 70.085 68.868 0.029 0.000 1.001 266 T HN 0.440 nan 8.240 nan 0.000 0.476 267 P HA 0.147 nan 4.420 nan 0.000 0.268 267 P C 0.041 177.510 177.300 0.281 0.000 1.204 267 P CA -0.709 62.430 63.100 0.065 0.000 0.768 267 P CB 0.291 31.901 31.700 -0.150 0.000 0.842 268 L N 2.995 124.509 121.223 0.486 0.000 2.700 268 L HA -0.023 4.317 4.340 0.000 0.000 0.276 268 L C 1.509 178.555 176.870 0.293 0.000 1.200 268 L CA 0.530 55.579 54.840 0.349 0.000 0.951 268 L CB -0.440 41.815 42.059 0.326 0.000 1.226 268 L HN 0.573 nan 8.230 nan 0.000 0.489 269 A N 3.418 126.347 122.820 0.182 0.000 1.892 269 A HA -0.233 4.088 4.320 0.000 0.000 0.218 269 A C 2.195 179.852 177.584 0.122 0.000 1.188 269 A CA 2.182 54.302 52.037 0.140 0.000 0.631 269 A CB -1.040 18.016 19.000 0.093 0.000 0.822 269 A HN 0.998 nan 8.150 nan 0.000 0.447 270 S N 0.398 116.154 115.700 0.092 0.000 2.387 270 S HA -0.088 4.382 4.470 0.000 0.000 0.230 270 S C 2.051 176.679 174.600 0.048 0.000 1.035 270 S CA 1.555 59.791 58.200 0.059 0.000 1.014 270 S CB -0.788 62.436 63.200 0.040 0.000 0.836 270 S HN 0.992 nan 8.310 nan 0.000 0.466 271 A N 1.306 124.146 122.820 0.032 0.000 1.968 271 A HA 0.289 4.610 4.320 0.000 0.000 0.217 271 A C 2.239 179.905 177.584 0.137 0.000 1.169 271 A CA 0.843 52.855 52.037 -0.041 0.000 0.638 271 A CB -0.592 18.155 19.000 -0.422 0.000 0.812 271 A HN 0.505 nan 8.150 nan 0.000 0.446 272 L N -1.015 120.370 121.223 0.271 0.000 2.179 272 L HA -0.091 4.249 4.340 0.000 0.000 0.208 272 L C 2.971 179.931 176.870 0.150 0.000 1.096 272 L CA 1.009 56.016 54.840 0.279 0.000 0.779 272 L CB -0.467 41.740 42.059 0.247 0.000 0.922 272 L HN 0.469 nan 8.230 nan 0.000 0.443 273 A N 0.046 122.933 122.820 0.111 0.000 1.902 273 A HA -0.116 4.204 4.320 0.000 0.000 0.217 273 A C 1.257 178.879 177.584 0.064 0.000 1.181 273 A CA 0.620 52.701 52.037 0.074 0.000 0.623 273 A CB -0.432 18.602 19.000 0.057 0.000 0.818 273 A HN 0.202 nan 8.150 nan 0.000 0.443 274 L N 0.000 121.258 121.223 0.059 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.867 54.840 0.045 0.000 0.813 274 L CB 0.000 42.080 42.059 0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502