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 2uyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAFNL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE 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 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 Q N 0.459 120.268 119.800 0.015 0.000 2.239 2 Q HA 0.602 4.942 4.340 -0.000 0.000 0.193 2 Q C -0.607 175.458 176.000 0.109 0.000 1.004 2 Q CA -0.246 55.589 55.803 0.054 0.000 1.040 2 Q CB 0.520 29.271 28.738 0.021 0.000 1.149 2 Q HN 0.844 nan 8.270 nan 0.000 0.535 3 N N -0.991 117.740 118.700 0.052 0.000 2.754 3 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 3 N C 0.203 175.660 175.510 -0.089 0.000 1.093 3 N CA 0.906 53.964 53.050 0.012 0.000 0.699 3 N CB -1.641 36.864 38.487 0.031 0.000 1.016 3 N HN 0.767 nan 8.380 nan 0.000 0.552 4 I N -0.318 120.115 120.570 -0.228 0.000 2.335 4 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 4 I C 1.669 177.376 176.117 -0.683 0.000 1.129 4 I CA 1.473 62.303 61.300 -0.783 0.000 1.402 4 I CB -0.010 37.447 38.000 -0.905 0.000 1.069 4 I HN 0.235 nan 8.210 nan 0.000 0.424 5 T N 0.318 114.674 114.554 -0.331 0.000 2.897 5 T HA -0.210 4.140 4.350 -0.000 0.000 0.271 5 T C 1.459 176.008 174.700 -0.252 0.000 1.084 5 T CA 1.246 63.217 62.100 -0.217 0.000 1.123 5 T CB -0.121 68.727 68.868 -0.035 0.000 0.865 5 T HN 0.380 nan 8.240 nan 0.000 0.496 6 Q N 1.025 120.680 119.800 -0.240 0.000 2.282 6 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 6 Q C 0.881 176.748 176.000 -0.221 0.000 0.878 6 Q CA -0.206 55.496 55.803 -0.167 0.000 0.944 6 Q CB 0.305 28.998 28.738 -0.075 0.000 1.100 6 Q HN 0.537 nan 8.270 nan 0.000 0.509 7 S N -0.062 115.362 115.700 -0.460 0.000 2.573 7 S HA -0.053 4.417 4.470 -0.000 0.000 0.277 7 S C 1.127 175.423 174.600 -0.507 0.000 1.346 7 S CA -0.516 57.340 58.200 -0.573 0.000 1.034 7 S CB 0.245 62.638 63.200 -1.344 0.000 0.879 7 S HN 0.596 nan 8.310 nan 0.000 0.528 8 W N 2.876 124.051 121.300 -0.209 0.000 2.325 8 W HA -0.233 4.427 4.660 -0.000 0.000 0.299 8 W C 1.277 177.758 176.519 -0.063 0.000 1.215 8 W CA 1.271 58.573 57.345 -0.072 0.000 1.244 8 W CB -1.230 28.269 29.460 0.064 0.000 1.140 8 W HN 0.839 nan 8.180 nan 0.000 0.523 9 F N 0.124 119.511 119.950 -0.939 0.000 2.317 9 F HA 0.131 4.658 4.527 0.000 0.000 0.293 9 F C 2.258 177.816 175.800 -0.404 0.000 1.085 9 F CA 0.670 58.120 58.000 -0.916 0.000 1.390 9 F CB -1.601 36.527 39.000 -1.452 0.000 1.077 9 F HN -0.262 nan 8.300 nan 0.000 0.517 10 V N 0.941 120.383 119.914 -0.787 0.000 2.343 10 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 10 V C 2.642 178.604 176.094 -0.219 0.000 1.051 10 V CA 1.898 63.961 62.300 -0.395 0.000 1.036 10 V CB -0.765 30.750 31.823 -0.513 0.000 0.654 10 V HN 0.358 nan 8.190 nan 0.000 0.451 11 Q N 0.305 119.966 119.800 -0.231 0.000 2.096 11 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 11 Q C 2.427 178.412 176.000 -0.025 0.000 0.982 11 Q CA 2.029 57.776 55.803 -0.094 0.000 0.850 11 Q CB -0.974 27.728 28.738 -0.060 0.000 0.901 11 Q HN 0.688 nan 8.270 nan 0.000 0.422 12 G N 0.634 109.453 108.800 0.030 0.000 2.418 12 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 12 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 12 G C 1.457 176.380 174.900 0.039 0.000 1.158 12 G CA 0.821 45.974 45.100 0.088 0.000 0.771 12 G HN 0.176 nan 8.290 nan 0.000 0.545 13 M N 0.311 119.920 119.600 0.015 0.000 2.108 13 M HA 0.021 4.501 4.480 -0.000 0.000 0.261 13 M C 2.653 178.918 176.300 -0.059 0.000 1.066 13 M CA 1.056 56.348 55.300 -0.013 0.000 1.107 13 M CB -0.924 31.674 32.600 -0.003 0.000 1.356 13 M HN 0.246 nan 8.290 nan 0.000 0.406 14 I N -0.276 120.262 120.570 -0.052 0.000 2.226 14 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 14 I C 2.593 178.678 176.117 -0.054 0.000 1.100 14 I CA 1.223 62.489 61.300 -0.057 0.000 1.374 14 I CB -0.465 37.510 38.000 -0.042 0.000 1.057 14 I HN 0.323 nan 8.210 nan 0.000 0.413 15 K N 1.214 121.586 120.400 -0.047 0.000 2.032 15 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 15 K C 2.177 178.718 176.600 -0.098 0.000 1.048 15 K CA 1.749 57.996 56.287 -0.067 0.000 0.927 15 K CB -0.123 32.340 32.500 -0.061 0.000 0.712 15 K HN 0.315 nan 8.250 nan 0.000 0.441 16 A N 0.467 123.246 122.820 -0.069 0.000 1.929 16 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 16 A C 2.153 179.765 177.584 0.047 0.000 1.176 16 A CA 1.995 54.018 52.037 -0.023 0.000 0.628 16 A CB -0.924 18.122 19.000 0.077 0.000 0.816 16 A HN 0.620 nan 8.150 nan 0.000 0.444 17 T N -2.873 111.610 114.554 -0.118 0.000 2.737 17 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 17 T C 1.861 176.617 174.700 0.094 0.000 1.038 17 T CA 1.953 63.890 62.100 -0.272 0.000 1.144 17 T CB -1.079 67.382 68.868 -0.677 0.000 0.866 17 T HN 0.294 nan 8.240 nan 0.000 0.434 18 T N 2.176 116.759 114.554 0.048 0.000 2.684 18 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 18 T C 1.746 176.547 174.700 0.168 0.000 1.036 18 T CA 1.639 63.824 62.100 0.142 0.000 1.148 18 T CB -0.720 68.186 68.868 0.062 0.000 0.863 18 T HN 0.389 nan 8.240 nan 0.000 0.436 19 D N 1.235 121.660 120.400 0.041 0.000 2.123 19 D HA -0.054 4.586 4.640 -0.000 0.000 0.196 19 D C 2.306 178.653 176.300 0.079 0.000 0.992 19 D CA 1.340 55.317 54.000 -0.039 0.000 0.833 19 D CB -0.457 40.117 40.800 -0.377 0.000 0.954 19 D HN 0.431 nan 8.370 nan 0.000 0.455 20 A N 0.746 123.750 122.820 0.306 0.000 1.897 20 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 20 A C 2.147 179.817 177.584 0.144 0.000 1.181 20 A CA 1.094 53.297 52.037 0.276 0.000 0.620 20 A CB -1.169 18.242 19.000 0.685 0.000 0.821 20 A HN 0.507 nan 8.150 nan 0.000 0.443 21 W N 0.739 122.132 121.300 0.155 0.000 2.338 21 W HA -0.175 4.485 4.660 -0.000 0.000 0.304 21 W C 1.396 177.902 176.519 -0.021 0.000 1.212 21 W CA 1.632 59.032 57.345 0.092 0.000 1.264 21 W CB -0.333 29.210 29.460 0.137 0.000 1.142 21 W HN 0.291 nan 8.180 nan 0.000 0.512 22 L N 1.112 122.209 121.223 -0.211 0.000 2.141 22 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 22 L C 2.605 179.225 176.870 -0.417 0.000 1.094 22 L CA 1.002 55.627 54.840 -0.359 0.000 0.763 22 L CB -0.707 41.279 42.059 -0.122 0.000 0.908 22 L HN -0.223 nan 8.230 nan 0.000 0.437 23 K N 0.202 120.300 120.400 -0.504 0.000 2.362 23 K HA -0.010 4.310 4.320 -0.000 0.000 0.200 23 K C 1.371 177.637 176.600 -0.558 0.000 1.046 23 K CA 0.967 56.823 56.287 -0.718 0.000 0.952 23 K CB -0.264 31.227 32.500 -1.683 0.000 0.753 23 K HN 0.421 nan 8.250 nan 0.000 0.466 24 G N 0.024 108.545 108.800 -0.466 0.000 2.131 24 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.223 24 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.223 24 G C 0.244 175.163 174.900 0.031 0.000 0.990 24 G CA 0.058 45.001 45.100 -0.263 0.000 0.671 24 G HN 0.189 nan 8.290 nan 0.000 0.521 25 W N 0.721 121.971 121.300 -0.083 0.000 3.211 25 W HA 0.450 5.110 4.660 0.000 0.000 0.292 25 W C 0.171 176.622 176.519 -0.115 0.000 1.268 25 W CA 0.106 57.415 57.345 -0.061 0.000 1.702 25 W CB 0.084 29.508 29.460 -0.061 0.000 1.092 25 W HN 0.331 nan 8.180 nan 0.000 0.643 26 D N 0.816 121.275 120.400 0.098 0.000 2.735 26 D HA -0.027 4.613 4.640 -0.000 0.000 0.291 26 D C 0.066 176.401 176.300 0.059 0.000 1.205 26 D CA -0.148 53.789 54.000 -0.104 0.000 0.777 26 D CB 0.531 41.127 40.800 -0.340 0.000 1.234 26 D HN -0.153 nan 8.370 nan 0.000 0.520 27 E N 1.554 121.784 120.200 0.050 0.000 2.467 27 E HA -0.047 4.303 4.350 -0.000 0.000 0.264 27 E C 0.890 177.384 176.600 -0.176 0.000 1.020 27 E CA 0.033 56.476 56.400 0.072 0.000 0.945 27 E CB 1.188 30.927 29.700 0.064 0.000 0.942 27 E HN 0.407 nan 8.360 nan 0.000 0.449 28 R N 1.754 122.007 120.500 -0.412 0.000 3.835 28 R HA -0.302 4.038 4.340 -0.000 0.000 0.455 28 R C 0.789 176.407 176.300 -1.136 0.000 0.241 28 R CA 2.133 57.598 56.100 -1.059 0.000 1.439 28 R CB -1.386 28.676 30.300 -0.398 0.000 0.987 28 R HN 0.935 nan 8.270 nan 0.000 0.570 29 N N 0.932 119.301 118.700 -0.552 0.000 2.320 29 N HA 0.113 4.853 4.740 -0.000 0.000 0.237 29 N C -0.226 175.198 175.510 -0.143 0.000 1.129 29 N CA 0.654 53.614 53.050 -0.150 0.000 0.854 29 N CB 0.707 39.288 38.487 0.157 0.000 1.083 29 N HN 0.554 nan 8.380 nan 0.000 0.504 30 G N -0.387 108.237 108.800 -0.294 0.000 2.391 30 G HA2 0.540 4.500 3.960 -0.000 0.000 0.305 30 G HA3 0.540 4.500 3.960 -0.000 0.000 0.305 30 G C 0.179 174.615 174.900 -0.773 0.000 1.072 30 G CA 0.064 44.894 45.100 -0.449 0.000 1.016 30 G HN 0.537 nan 8.290 nan 0.000 0.418 31 G N 1.617 110.126 108.800 -0.485 0.000 2.316 31 G HA2 0.275 4.235 3.960 -0.000 0.000 0.468 31 G HA3 0.275 4.235 3.960 -0.000 0.000 0.468 31 G C -1.242 173.623 174.900 -0.058 0.000 1.523 31 G CA -1.079 43.676 45.100 -0.575 0.000 0.972 31 G HN 0.904 nan 8.290 nan 0.000 0.667 32 N N -1.138 117.723 118.700 0.269 0.000 2.484 32 N HA 0.733 5.473 4.740 -0.000 0.000 0.269 32 N C -1.551 174.217 175.510 0.431 0.000 1.237 32 N CA -0.764 52.519 53.050 0.387 0.000 0.838 32 N CB 2.617 41.250 38.487 0.244 0.000 1.593 32 N HN 0.760 nan 8.380 nan 0.000 0.485 33 L N 0.990 122.388 121.223 0.293 0.000 2.464 33 L HA 0.760 5.100 4.340 -0.000 0.000 0.266 33 L C -1.246 175.710 176.870 0.144 0.000 0.965 33 L CA -0.155 54.818 54.840 0.221 0.000 0.833 33 L CB 1.896 44.041 42.059 0.142 0.000 1.296 33 L HN 0.811 nan 8.230 nan 0.000 0.405 34 T N 2.308 117.010 114.554 0.247 0.000 2.900 34 T HA 0.771 5.121 4.350 -0.000 0.000 0.295 34 T C -1.292 173.649 174.700 0.402 0.000 1.044 34 T CA -0.683 61.591 62.100 0.289 0.000 0.995 34 T CB 1.739 70.816 68.868 0.349 0.000 1.072 34 T HN 0.646 nan 8.240 nan 0.000 0.473 35 L N 1.566 123.005 121.223 0.360 0.000 2.409 35 L HA 0.642 4.982 4.340 -0.000 0.000 0.272 35 L C -0.156 176.806 176.870 0.152 0.000 0.980 35 L CA -0.882 54.130 54.840 0.285 0.000 0.826 35 L CB 1.992 44.160 42.059 0.182 0.000 1.268 35 L HN 0.899 nan 8.230 nan 0.000 0.407 36 R N 5.032 125.521 120.500 -0.017 0.000 2.267 36 R HA 0.583 4.923 4.340 -0.000 0.000 0.319 36 R C -1.211 174.875 176.300 -0.357 0.000 1.067 36 R CA -0.238 55.487 56.100 -0.624 0.000 0.936 36 R CB 0.316 30.250 30.300 -0.610 0.000 1.006 36 R HN 0.803 nan 8.270 nan 0.000 0.452 37 L N 2.426 123.377 121.223 -0.454 0.000 2.335 37 L HA 0.474 4.814 4.340 -0.000 0.000 0.268 37 L C -0.203 176.520 176.870 -0.245 0.000 1.016 37 L CA -1.153 53.516 54.840 -0.285 0.000 0.805 37 L CB 1.433 43.235 42.059 -0.429 0.000 1.311 37 L HN 0.595 nan 8.230 nan 0.000 0.456 38 D N -0.722 119.600 120.400 -0.131 0.000 2.228 38 D HA 0.140 4.780 4.640 -0.000 0.000 0.247 38 D C 0.193 176.451 176.300 -0.069 0.000 0.995 38 D CA -0.444 53.507 54.000 -0.082 0.000 0.903 38 D CB 1.720 42.513 40.800 -0.013 0.000 1.205 38 D HN 0.383 nan 8.370 nan 0.000 0.459 39 D N 1.039 121.413 120.400 -0.044 0.000 2.172 39 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 39 D C 1.689 178.007 176.300 0.029 0.000 0.999 39 D CA 1.306 55.300 54.000 -0.009 0.000 0.856 39 D CB -0.016 40.785 40.800 0.002 0.000 0.934 39 D HN 0.467 nan 8.370 nan 0.000 0.453 40 A N 1.013 123.855 122.820 0.037 0.000 2.015 40 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 40 A C 1.750 179.408 177.584 0.124 0.000 1.163 40 A CA 1.427 53.505 52.037 0.068 0.000 0.646 40 A CB -0.196 18.840 19.000 0.060 0.000 0.806 40 A HN 0.057 nan 8.150 nan 0.000 0.448 41 D N 0.423 120.894 120.400 0.120 0.000 2.097 41 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 41 D C 1.852 178.275 176.300 0.204 0.000 0.989 41 D CA 1.906 56.010 54.000 0.173 0.000 0.827 41 D CB -0.364 40.405 40.800 -0.052 0.000 0.966 41 D HN 0.761 nan 8.370 nan 0.000 0.456 42 I N -2.305 118.329 120.570 0.106 0.000 3.603 42 I HA 0.269 4.439 4.170 -0.000 0.000 0.297 42 I C 2.143 178.506 176.117 0.410 0.000 1.269 42 I CA 0.116 61.614 61.300 0.330 0.000 1.361 42 I CB 0.007 38.120 38.000 0.187 0.000 1.063 42 I HN -0.216 nan 8.210 nan 0.000 0.448 43 A N 2.642 125.601 122.820 0.232 0.000 1.940 43 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 43 A C 0.181 177.848 177.584 0.138 0.000 1.176 43 A CA 1.650 53.789 52.037 0.170 0.000 0.631 43 A CB -1.964 17.080 19.000 0.074 0.000 0.814 43 A HN 0.416 nan 8.150 nan 0.000 0.446 44 P HA -0.090 nan 4.420 nan 0.000 0.228 44 P C 0.155 177.228 177.300 -0.378 0.000 1.151 44 P CA 0.967 63.933 63.100 -0.222 0.000 0.770 44 P CB -0.163 31.223 31.700 -0.523 0.000 0.786 45 Y N -2.606 117.679 120.300 -0.025 0.000 2.507 45 Y HA 0.079 4.629 4.550 -0.000 0.000 0.254 45 Y C 2.206 177.624 175.900 -0.804 0.000 1.171 45 Y CA -0.335 57.565 58.100 -0.332 0.000 1.238 45 Y CB -1.012 37.303 38.460 -0.242 0.000 1.148 45 Y HN 0.202 nan 8.280 nan 0.000 0.525 46 H N -1.670 117.138 119.070 -0.437 0.000 2.394 46 H HA -0.238 4.318 4.556 0.000 0.000 0.297 46 H C 1.653 176.730 175.328 -0.419 0.000 1.113 46 H CA 1.735 57.517 56.048 -0.444 0.000 1.277 46 H CB -0.342 29.379 29.762 -0.069 0.000 1.370 46 H HN 0.111 nan 8.280 nan 0.000 0.506 47 D N 0.918 120.729 120.400 -0.981 0.000 2.248 47 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 47 D C 1.192 177.308 176.300 -0.307 0.000 1.013 47 D CA 1.818 55.449 54.000 -0.614 0.000 0.883 47 D CB -0.429 40.003 40.800 -0.613 0.000 0.915 47 D HN 0.633 nan 8.370 nan 0.000 0.448 48 N N -1.601 116.857 118.700 -0.404 0.000 2.353 48 N HA 0.058 4.798 4.740 -0.000 0.000 0.185 48 N C -0.425 175.228 175.510 0.239 0.000 1.098 48 N CA -0.075 52.918 53.050 -0.096 0.000 0.872 48 N CB 0.234 38.664 38.487 -0.094 0.000 0.970 48 N HN 0.040 nan 8.380 nan 0.000 0.467 49 F N 0.939 121.044 119.950 0.257 0.000 2.385 49 F HA 0.272 4.799 4.527 0.000 0.000 0.336 49 F C 1.120 177.118 175.800 0.331 0.000 1.100 49 F CA -1.645 56.564 58.000 0.349 0.000 1.116 49 F CB 0.069 39.221 39.000 0.254 0.000 1.166 49 F HN 0.006 nan 8.300 nan 0.000 0.511 50 H N 2.494 121.766 119.070 0.336 0.000 3.001 50 H HA -0.031 4.525 4.556 0.000 0.000 0.334 50 H C 0.968 176.395 175.328 0.164 0.000 1.034 50 H CA 0.157 56.323 56.048 0.197 0.000 1.420 50 H CB 0.911 30.766 29.762 0.155 0.000 1.405 50 H HN 0.681 nan 8.280 nan 0.000 0.593 51 Q N 2.461 122.389 119.800 0.213 0.000 2.230 51 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 51 Q C 0.128 176.205 176.000 0.128 0.000 0.963 51 Q CA 1.149 57.039 55.803 0.146 0.000 0.866 51 Q CB 0.249 29.043 28.738 0.094 0.000 0.931 51 Q HN 0.648 nan 8.270 nan 0.000 0.452 52 Q N 2.068 121.961 119.800 0.154 0.000 2.907 52 Q HA 0.358 4.698 4.340 -0.000 0.000 0.262 52 Q C -2.416 173.695 176.000 0.185 0.000 0.997 52 Q CA -1.858 54.026 55.803 0.134 0.000 0.797 52 Q CB 1.674 30.471 28.738 0.098 0.000 1.228 52 Q HN 0.274 nan 8.270 nan 0.000 0.466 53 P HA 0.108 nan 4.420 nan 0.000 0.274 53 P C -0.515 176.907 177.300 0.204 0.000 1.231 53 P CA -0.343 62.858 63.100 0.168 0.000 0.790 53 P CB 0.957 32.733 31.700 0.125 0.000 0.951 54 R N 0.915 121.481 120.500 0.110 0.000 2.570 54 R HA 0.135 4.475 4.340 -0.000 0.000 0.277 54 R C -0.229 176.114 176.300 0.072 0.000 1.039 54 R CA 0.151 56.297 56.100 0.077 0.000 1.065 54 R CB -0.142 30.158 30.300 -0.000 0.000 0.964 54 R HN 0.508 nan 8.270 nan 0.000 0.428 55 Y N 3.856 124.074 120.300 -0.136 0.000 2.377 55 Y HA 0.375 4.925 4.550 -0.000 0.000 0.339 55 Y C -0.792 174.886 175.900 -0.369 0.000 1.011 55 Y CA -1.157 56.726 58.100 -0.361 0.000 1.093 55 Y CB 1.061 39.316 38.460 -0.341 0.000 1.201 55 Y HN 0.357 nan 8.280 nan 0.000 0.455 56 I N 8.538 128.368 120.570 -1.234 0.000 2.439 56 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 56 I C -2.680 172.692 176.117 -1.242 0.000 1.021 56 I CA -2.472 58.203 61.300 -1.042 0.000 1.091 56 I CB 1.510 38.885 38.000 -1.041 0.000 1.242 56 I HN 0.460 nan 8.210 nan 0.000 0.439 57 P HA 0.331 nan 4.420 nan 0.000 0.274 57 P C -0.628 176.538 177.300 -0.224 0.000 1.231 57 P CA -0.354 62.486 63.100 -0.434 0.000 0.790 57 P CB 1.416 33.053 31.700 -0.106 0.000 0.951 58 L N 1.148 122.328 121.223 -0.072 0.000 2.360 58 L HA 0.236 4.576 4.340 -0.000 0.000 0.271 58 L C 1.829 178.717 176.870 0.030 0.000 1.057 58 L CA -0.356 54.508 54.840 0.039 0.000 0.803 58 L CB 0.909 43.045 42.059 0.128 0.000 1.207 58 L HN 0.342 nan 8.230 nan 0.000 0.445 59 S N -0.015 115.707 115.700 0.035 0.000 2.377 59 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 59 S C 0.416 175.035 174.600 0.032 0.000 1.030 59 S CA 0.719 58.934 58.200 0.024 0.000 0.970 59 S CB -0.054 63.156 63.200 0.017 0.000 0.830 59 S HN 0.706 nan 8.310 nan 0.000 0.473 60 Q N 1.405 121.232 119.800 0.045 0.000 2.357 60 Q HA 0.487 4.827 4.340 -0.000 0.000 0.266 60 Q C -3.203 172.832 176.000 0.058 0.000 1.021 60 Q CA -2.275 53.554 55.803 0.045 0.000 0.784 60 Q CB 1.150 29.911 28.738 0.038 0.000 1.243 60 Q HN -0.042 nan 8.270 nan 0.000 0.465 61 P HA -0.036 nan 4.420 nan 0.000 0.266 61 P C -0.956 176.369 177.300 0.042 0.000 1.193 61 P CA 0.369 63.500 63.100 0.051 0.000 0.770 61 P CB 0.451 32.178 31.700 0.044 0.000 0.836 62 M N 4.230 123.846 119.600 0.027 0.000 1.986 62 M HA 0.206 4.686 4.480 -0.000 0.000 0.247 62 M C -1.724 174.569 176.300 -0.012 0.000 0.851 62 M CA -1.508 53.795 55.300 0.005 0.000 0.785 62 M CB 2.233 34.826 32.600 -0.012 0.000 1.554 62 M HN 0.238 nan 8.290 nan 0.000 0.361 63 P HA -0.149 nan 4.420 nan 0.000 0.222 63 P C 1.304 178.604 177.300 0.000 0.000 1.147 63 P CA 0.877 63.981 63.100 0.006 0.000 0.790 63 P CB 0.318 32.026 31.700 0.014 0.000 0.780 64 L N -0.593 120.631 121.223 0.002 0.000 2.191 64 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 64 L C 2.038 178.903 176.870 -0.009 0.000 1.103 64 L CA 1.631 56.474 54.840 0.005 0.000 0.769 64 L CB -0.918 41.153 42.059 0.020 0.000 0.908 64 L HN -0.134 nan 8.230 nan 0.000 0.438 65 L N -0.252 120.948 121.223 -0.038 0.000 2.628 65 L HA 0.308 4.648 4.340 -0.000 0.000 0.229 65 L C 1.134 177.970 176.870 -0.056 0.000 1.137 65 L CA -0.159 54.639 54.840 -0.071 0.000 0.909 65 L CB -0.736 41.193 42.059 -0.217 0.000 1.137 65 L HN 0.206 nan 8.230 nan 0.000 0.470 66 A N 0.935 123.739 122.820 -0.026 0.000 2.587 66 A HA -0.044 4.276 4.320 -0.000 0.000 0.235 66 A C 0.986 178.574 177.584 0.007 0.000 1.044 66 A CA 0.247 52.284 52.037 0.001 0.000 0.754 66 A CB -0.172 18.835 19.000 0.012 0.000 0.968 66 A HN 0.673 nan 8.150 nan 0.000 0.509 67 N N 0.115 118.834 118.700 0.032 0.000 2.714 67 N HA -0.145 4.595 4.740 -0.000 0.000 0.250 67 N C -0.316 175.197 175.510 0.006 0.000 1.117 67 N CA 1.688 54.757 53.050 0.032 0.000 0.719 67 N CB -1.709 36.790 38.487 0.019 0.000 1.081 67 N HN 0.720 nan 8.380 nan 0.000 0.557 68 T N 1.973 116.530 114.554 0.005 0.000 2.795 68 T HA 0.437 4.787 4.350 -0.000 0.000 0.282 68 T C -2.214 172.476 174.700 -0.017 0.000 0.980 68 T CA -1.055 61.009 62.100 -0.060 0.000 1.012 68 T CB 2.724 71.534 68.868 -0.098 0.000 0.936 68 T HN 0.013 nan 8.240 nan 0.000 0.457 69 P HA 0.638 nan 4.420 nan 0.000 0.287 69 P C -1.315 175.842 177.300 -0.239 0.000 1.270 69 P CA -0.656 62.395 63.100 -0.081 0.000 0.844 69 P CB 0.927 32.539 31.700 -0.148 0.000 1.068 70 F N 0.473 120.361 119.950 -0.102 0.000 2.613 70 F HA 0.513 5.040 4.527 -0.000 0.000 0.310 70 F C 0.186 175.931 175.800 -0.092 0.000 1.085 70 F CA -0.989 56.956 58.000 -0.091 0.000 0.945 70 F CB 1.835 40.822 39.000 -0.021 0.000 1.298 70 F HN 0.146 nan 8.300 nan 0.000 0.455 71 I N 3.264 123.903 120.570 0.115 0.000 2.460 71 I HA 0.800 4.970 4.170 -0.000 0.000 0.298 71 I C -1.316 174.876 176.117 0.126 0.000 0.989 71 I CA -0.845 60.519 61.300 0.106 0.000 1.173 71 I CB 1.353 39.412 38.000 0.098 0.000 1.338 71 I HN 0.505 nan 8.210 nan 0.000 0.456 72 V N 2.480 122.447 119.914 0.088 0.000 3.087 72 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 72 V C -0.324 175.784 176.094 0.022 0.000 1.187 72 V CA -0.445 61.872 62.300 0.029 0.000 0.999 72 V CB 1.443 33.223 31.823 -0.071 0.000 1.049 72 V HN 0.819 nan 8.190 nan 0.000 0.431 73 T N 1.173 115.734 114.554 0.011 0.000 2.884 73 T HA 0.629 4.979 4.350 -0.000 0.000 0.298 73 T C 0.695 175.409 174.700 0.023 0.000 0.998 73 T CA 0.282 62.406 62.100 0.040 0.000 1.124 73 T CB 0.776 69.712 68.868 0.113 0.000 0.931 73 T HN 1.779 nan 8.240 nan 0.000 0.531 74 G N 2.071 110.889 108.800 0.030 0.000 2.594 74 G HA2 0.429 4.389 3.960 -0.000 0.000 0.243 74 G HA3 0.429 4.389 3.960 -0.000 0.000 0.243 74 G C 0.239 175.165 174.900 0.044 0.000 1.229 74 G CA -0.701 44.400 45.100 0.002 0.000 0.843 74 G HN 1.116 nan 8.290 nan 0.000 0.578 75 S N -0.193 115.518 115.700 0.017 0.000 2.564 75 S HA 0.478 4.948 4.470 -0.000 0.000 0.278 75 S C 1.385 176.034 174.600 0.082 0.000 1.333 75 S CA 0.271 58.501 58.200 0.050 0.000 1.048 75 S CB 1.300 64.513 63.200 0.022 0.000 0.900 75 S HN 2.290 nan 8.310 nan 0.000 0.505 76 G N 1.128 110.006 108.800 0.130 0.000 2.179 76 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 76 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 76 G C -0.014 175.042 174.900 0.260 0.000 0.977 76 G CA 0.184 45.389 45.100 0.175 0.000 0.641 76 G HN 0.693 nan 8.290 nan 0.000 0.533 77 K N -0.103 120.451 120.400 0.256 0.000 2.118 77 K HA 0.616 4.936 4.320 -0.000 0.000 0.264 77 K C -0.388 176.515 176.600 0.506 0.000 1.000 77 K CA -0.725 55.758 56.287 0.326 0.000 0.929 77 K CB 0.739 33.381 32.500 0.235 0.000 1.021 77 K HN 0.010 nan 8.250 nan 0.000 0.463 78 F N 1.801 121.833 119.950 0.136 0.000 2.410 78 F HA 0.185 4.712 4.527 0.000 0.000 0.349 78 F C 1.376 177.293 175.800 0.196 0.000 1.117 78 F CA -1.455 56.608 58.000 0.105 0.000 1.104 78 F CB 0.180 39.157 39.000 -0.038 0.000 1.122 78 F HN 0.392 nan 8.300 nan 0.000 0.483 79 F N 1.658 121.661 119.950 0.089 0.000 2.184 79 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 79 F C 2.506 178.275 175.800 -0.052 0.000 1.076 79 F CA 1.291 59.335 58.000 0.073 0.000 1.295 79 F CB -0.462 38.633 39.000 0.159 0.000 1.026 79 F HN 0.466 nan 8.300 nan 0.000 0.494 80 R N 0.613 121.037 120.500 -0.128 0.000 2.120 80 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 80 R C 1.443 177.548 176.300 -0.325 0.000 1.123 80 R CA 1.255 56.925 56.100 -0.716 0.000 0.975 80 R CB -0.452 28.877 30.300 -1.618 0.000 0.866 80 R HN 0.227 nan 8.270 nan 0.000 0.446 81 N N -0.056 118.574 118.700 -0.117 0.000 2.424 81 N HA -0.032 4.708 4.740 -0.000 0.000 0.178 81 N C 1.679 177.162 175.510 -0.046 0.000 1.060 81 N CA 0.360 53.355 53.050 -0.091 0.000 0.901 81 N CB 0.120 38.567 38.487 -0.067 0.000 0.979 81 N HN -0.038 nan 8.380 nan 0.000 0.451 82 V N 2.408 122.315 119.914 -0.011 0.000 2.324 82 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 82 V C 2.474 178.557 176.094 -0.019 0.000 1.060 82 V CA 2.016 64.311 62.300 -0.007 0.000 1.042 82 V CB -0.722 31.070 31.823 -0.052 0.000 0.650 82 V HN 0.526 nan 8.190 nan 0.000 0.450 83 Q N -0.160 119.619 119.800 -0.035 0.000 2.291 83 Q HA -0.128 4.212 4.340 -0.000 0.000 0.205 83 Q C 2.041 178.023 176.000 -0.030 0.000 0.970 83 Q CA 1.665 57.451 55.803 -0.028 0.000 0.876 83 Q CB -0.370 28.355 28.738 -0.022 0.000 0.935 83 Q HN 0.575 nan 8.270 nan 0.000 0.455 84 L N -0.044 121.150 121.223 -0.048 0.000 2.270 84 L HA 0.122 4.462 4.340 -0.000 0.000 0.210 84 L C 0.666 177.501 176.870 -0.058 0.000 1.104 84 L CA 0.447 55.250 54.840 -0.061 0.000 0.804 84 L CB 0.354 42.356 42.059 -0.095 0.000 0.937 84 L HN 0.171 nan 8.230 nan 0.000 0.450 85 D N -1.495 118.881 120.400 -0.040 0.000 2.823 85 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 85 D C -2.064 174.269 176.300 0.055 0.000 1.257 85 D CA -1.262 52.730 54.000 -0.012 0.000 0.803 85 D CB 1.099 41.852 40.800 -0.079 0.000 1.384 85 D HN -0.202 nan 8.370 nan 0.000 0.541 86 P HA -0.132 nan 4.420 nan 0.000 0.216 86 P C 1.215 178.605 177.300 0.150 0.000 1.153 86 P CA 1.446 64.613 63.100 0.112 0.000 0.858 86 P CB 0.396 32.173 31.700 0.130 0.000 0.789 87 A N -1.805 121.076 122.820 0.101 0.000 1.968 87 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 87 A C 2.067 179.529 177.584 -0.202 0.000 1.169 87 A CA 1.007 52.909 52.037 -0.225 0.000 0.638 87 A CB -1.721 17.098 19.000 -0.302 0.000 0.812 87 A HN 0.177 nan 8.150 nan 0.000 0.446 88 F N 0.717 120.566 119.950 -0.170 0.000 2.259 88 F HA -0.069 4.458 4.527 0.000 0.000 0.298 88 F C 1.852 177.594 175.800 -0.096 0.000 1.088 88 F CA 1.659 59.576 58.000 -0.138 0.000 1.358 88 F CB 0.133 39.072 39.000 -0.102 0.000 1.040 88 F HN 0.216 nan 8.300 nan 0.000 0.505 89 N N 0.049 118.857 118.700 0.180 0.000 2.282 89 N HA 0.181 4.921 4.740 -0.000 0.000 0.185 89 N C -0.197 175.352 175.510 0.065 0.000 1.099 89 N CA 0.267 53.400 53.050 0.140 0.000 0.878 89 N CB 0.912 39.502 38.487 0.172 0.000 0.993 89 N HN 0.224 nan 8.380 nan 0.000 0.481 90 L N -0.358 120.905 121.223 0.066 0.000 2.319 90 L HA 0.708 5.048 4.340 -0.000 0.000 0.267 90 L C 0.359 177.297 176.870 0.114 0.000 1.011 90 L CA -1.050 53.856 54.840 0.110 0.000 0.818 90 L CB 2.145 44.324 42.059 0.201 0.000 1.316 90 L HN -0.170 nan 8.230 nan 0.000 0.432 91 G N 1.021 109.907 108.800 0.144 0.000 2.571 91 G HA2 0.738 4.698 3.960 -0.000 0.000 0.304 91 G HA3 0.738 4.698 3.960 -0.000 0.000 0.304 91 G C -1.270 173.769 174.900 0.230 0.000 1.314 91 G CA -0.497 44.705 45.100 0.169 0.000 0.975 91 G HN 0.389 nan 8.290 nan 0.000 0.485 92 I N 1.413 122.159 120.570 0.293 0.000 2.359 92 I HA 0.505 4.675 4.170 -0.000 0.000 0.294 92 I C 0.261 176.402 176.117 0.040 0.000 0.987 92 I CA -0.913 60.458 61.300 0.118 0.000 1.225 92 I CB 1.772 39.784 38.000 0.019 0.000 1.366 92 I HN 0.392 nan 8.210 nan 0.000 0.466 93 V N 2.917 122.866 119.914 0.059 0.000 3.074 93 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 93 V C -0.847 175.336 176.094 0.149 0.000 1.117 93 V CA -0.846 61.524 62.300 0.116 0.000 1.014 93 V CB 2.113 34.008 31.823 0.118 0.000 1.057 93 V HN 0.784 nan 8.190 nan 0.000 0.438 94 K N 1.577 122.104 120.400 0.212 0.000 2.553 94 K HA 0.656 4.976 4.320 -0.000 0.000 0.250 94 K C -1.562 175.203 176.600 0.276 0.000 0.953 94 K CA -0.617 55.791 56.287 0.201 0.000 0.800 94 K CB 2.418 34.984 32.500 0.109 0.000 1.243 94 K HN 0.757 nan 8.250 nan 0.000 0.435 95 V N 4.167 124.206 119.914 0.209 0.000 2.637 95 V HA -0.017 4.103 4.120 -0.000 0.000 0.296 95 V C 0.476 176.679 176.094 0.181 0.000 1.046 95 V CA -0.230 62.166 62.300 0.161 0.000 1.066 95 V CB 0.739 32.538 31.823 -0.040 0.000 0.968 95 V HN 0.922 nan 8.190 nan 0.000 0.483 96 D N 3.537 124.078 120.400 0.234 0.000 2.380 96 D HA 0.035 4.675 4.640 -0.000 0.000 0.254 96 D C 1.435 177.816 176.300 0.134 0.000 1.288 96 D CA 0.194 54.338 54.000 0.240 0.000 1.008 96 D CB 0.282 41.273 40.800 0.318 0.000 1.099 96 D HN 0.484 nan 8.370 nan 0.000 0.537 97 S N -1.143 114.621 115.700 0.108 0.000 2.423 97 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 97 S C 0.600 175.230 174.600 0.050 0.000 1.014 97 S CA 1.169 59.407 58.200 0.063 0.000 0.965 97 S CB -0.660 62.569 63.200 0.049 0.000 0.785 97 S HN 0.645 nan 8.310 nan 0.000 0.495 98 D N -0.513 119.922 120.400 0.060 0.000 2.440 98 D HA 0.424 5.064 4.640 -0.000 0.000 0.216 98 D C 1.075 177.404 176.300 0.049 0.000 1.150 98 D CA 0.160 54.188 54.000 0.046 0.000 0.832 98 D CB -0.245 40.579 40.800 0.040 0.000 0.992 98 D HN 0.424 nan 8.370 nan 0.000 0.502 99 G N 0.327 109.163 108.800 0.060 0.000 2.198 99 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 99 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 99 G C 1.002 175.941 174.900 0.064 0.000 1.025 99 G CA 0.242 45.367 45.100 0.042 0.000 0.769 99 G HN 0.683 nan 8.290 nan 0.000 0.507 100 A N -1.140 121.741 122.820 0.103 0.000 2.178 100 A HA 0.675 4.995 4.320 -0.000 0.000 0.211 100 A C 1.581 179.234 177.584 0.114 0.000 1.157 100 A CA 1.558 53.663 52.037 0.113 0.000 0.780 100 A CB 0.211 19.288 19.000 0.128 0.000 0.828 100 A HN 2.203 nan 8.150 nan 0.000 0.476 101 G N -1.979 106.890 108.800 0.116 0.000 2.428 101 G HA2 0.485 4.445 3.960 -0.000 0.000 0.304 101 G HA3 0.485 4.445 3.960 -0.000 0.000 0.304 101 G C -1.284 173.609 174.900 -0.012 0.000 1.303 101 G CA -0.080 44.941 45.100 -0.132 0.000 0.825 101 G HN 0.828 nan 8.290 nan 0.000 0.484 102 Y N -1.401 118.690 120.300 -0.348 0.000 2.553 102 Y HA 0.856 5.406 4.550 -0.000 0.000 0.347 102 Y C -0.922 174.836 175.900 -0.237 0.000 1.019 102 Y CA -1.434 56.597 58.100 -0.116 0.000 1.032 102 Y CB 1.325 39.820 38.460 0.058 0.000 1.284 102 Y HN 0.653 nan 8.280 nan 0.000 0.466 103 H N 1.961 121.156 119.070 0.208 0.000 2.492 103 H HA 0.571 5.127 4.556 -0.000 0.000 0.345 103 H C -0.934 174.468 175.328 0.122 0.000 1.136 103 H CA -0.811 55.318 56.048 0.134 0.000 1.202 103 H CB 1.985 31.834 29.762 0.146 0.000 1.524 103 H HN 0.711 nan 8.280 nan 0.000 0.506 104 I N 4.337 124.995 120.570 0.147 0.000 2.291 104 I HA 0.016 4.186 4.170 -0.000 0.000 0.292 104 I C 0.681 176.737 176.117 -0.101 0.000 1.064 104 I CA 0.082 61.404 61.300 0.038 0.000 1.269 104 I CB 0.634 38.624 38.000 -0.016 0.000 1.418 104 I HN 0.548 nan 8.210 nan 0.000 0.485 105 L N 5.446 126.617 121.223 -0.087 0.000 2.270 105 L HA 0.104 4.444 4.340 -0.000 0.000 0.210 105 L C 0.215 177.107 176.870 0.038 0.000 1.104 105 L CA 0.570 55.325 54.840 -0.142 0.000 0.804 105 L CB -0.077 41.692 42.059 -0.483 0.000 0.937 105 L HN 0.592 nan 8.230 nan 0.000 0.450 106 W N -0.629 120.583 121.300 -0.147 0.000 3.363 106 W HA 0.489 5.149 4.660 -0.000 0.000 0.306 106 W C -0.058 176.492 176.519 0.053 0.000 1.253 106 W CA 0.252 57.660 57.345 0.104 0.000 1.195 106 W CB 1.039 30.654 29.460 0.257 0.000 1.366 106 W HN 0.120 nan 8.180 nan 0.000 0.551 107 G N 2.966 111.375 108.800 -0.651 0.000 2.760 107 G HA2 0.241 4.201 3.960 -0.000 0.000 0.246 107 G HA3 0.241 4.201 3.960 -0.000 0.000 0.246 107 G C -0.813 173.875 174.900 -0.353 0.000 1.359 107 G CA -0.421 44.203 45.100 -0.793 0.000 0.861 107 G HN 1.820 nan 8.290 nan 0.000 0.541 108 L N -2.435 118.588 121.223 -0.334 0.000 1.535 108 L HA -0.017 4.323 4.340 -0.000 0.000 0.352 108 L C 1.378 178.031 176.870 -0.362 0.000 1.047 108 L CA 2.092 56.748 54.840 -0.306 0.000 1.223 108 L CB -1.734 40.212 42.059 -0.188 0.000 0.517 108 L HN 2.491 nan 8.230 nan 0.000 0.233 109 T N -1.906 112.423 114.554 -0.375 0.000 2.905 109 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 109 T C 0.646 175.233 174.700 -0.187 0.000 1.031 109 T CA -0.063 61.822 62.100 -0.358 0.000 1.002 109 T CB 1.258 69.802 68.868 -0.540 0.000 1.200 109 T HN 0.736 nan 8.240 nan 0.000 0.560 110 N N -0.157 118.464 118.700 -0.131 0.000 2.370 110 N HA 0.011 4.751 4.740 -0.000 0.000 0.198 110 N C 0.437 175.914 175.510 -0.056 0.000 1.156 110 N CA -0.470 52.539 53.050 -0.069 0.000 0.839 110 N CB -0.295 38.167 38.487 -0.040 0.000 0.989 110 N HN 0.830 nan 8.380 nan 0.000 0.468 111 E N 0.296 120.454 120.200 -0.070 0.000 2.391 111 E HA 0.235 4.585 4.350 -0.000 0.000 0.255 111 E C -0.544 176.032 176.600 -0.041 0.000 1.187 111 E CA -0.645 55.725 56.400 -0.049 0.000 0.941 111 E CB 0.623 30.294 29.700 -0.049 0.000 1.010 111 E HN 0.128 nan 8.360 nan 0.000 0.458 112 A N 0.974 123.775 122.820 -0.031 0.000 2.404 112 A HA 0.369 4.689 4.320 -0.000 0.000 0.273 112 A C 0.193 177.759 177.584 -0.030 0.000 1.144 112 A CA -0.230 51.789 52.037 -0.030 0.000 0.806 112 A CB -0.227 18.759 19.000 -0.022 0.000 1.080 112 A HN 0.880 nan 8.150 nan 0.000 0.509 113 V N 3.189 123.083 119.914 -0.035 0.000 6.244 113 V HA -0.145 3.975 4.120 -0.000 0.000 0.295 113 V C -1.487 174.592 176.094 -0.025 0.000 0.550 113 V CA 0.635 62.919 62.300 -0.026 0.000 0.756 113 V CB -1.627 30.185 31.823 -0.018 0.000 0.665 113 V HN 0.950 nan 8.190 nan 0.000 0.592 114 P HA 0.026 nan 4.420 nan 0.000 0.231 114 P C 0.725 178.003 177.300 -0.037 0.000 1.168 114 P CA 1.654 64.726 63.100 -0.046 0.000 0.779 114 P CB 0.192 31.853 31.700 -0.065 0.000 0.844 115 T N -3.218 111.323 114.554 -0.023 0.000 3.585 115 T HA 0.259 4.609 4.350 -0.000 0.000 0.252 115 T C 1.012 175.669 174.700 -0.071 0.000 1.382 115 T CA -0.146 61.914 62.100 -0.066 0.000 1.584 115 T CB -0.297 68.510 68.868 -0.102 0.000 0.892 115 T HN -0.001 nan 8.240 nan 0.000 0.671 116 S N 0.919 116.593 115.700 -0.043 0.000 2.419 116 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 116 S C 1.332 175.903 174.600 -0.048 0.000 1.016 116 S CA 0.604 58.787 58.200 -0.028 0.000 0.974 116 S CB -0.248 62.950 63.200 -0.004 0.000 0.786 116 S HN 0.504 nan 8.310 nan 0.000 0.492 117 E N 0.275 120.426 120.200 -0.083 0.000 2.476 117 E HA 0.280 4.630 4.350 -0.000 0.000 0.196 117 E C 1.285 177.792 176.600 -0.156 0.000 1.029 117 E CA -0.132 56.236 56.400 -0.055 0.000 0.896 117 E CB 0.261 29.964 29.700 0.005 0.000 1.012 117 E HN 0.453 nan 8.360 nan 0.000 0.475 118 L N 1.515 122.540 121.223 -0.329 0.000 2.095 118 L HA 0.053 4.393 4.340 -0.000 0.000 0.204 118 L C -1.034 175.415 176.870 -0.702 0.000 1.080 118 L CA 1.587 56.024 54.840 -0.672 0.000 0.759 118 L CB -0.953 40.530 42.059 -0.960 0.000 0.914 118 L HN -0.034 nan 8.230 nan 0.000 0.439 119 P HA -0.230 nan 4.420 nan 0.000 0.216 119 P C 1.590 178.901 177.300 0.018 0.000 1.157 119 P CA 2.266 65.314 63.100 -0.086 0.000 0.880 119 P CB -0.190 31.512 31.700 0.004 0.000 0.791 120 A N -0.995 121.847 122.820 0.037 0.000 1.908 120 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 120 A C 2.177 179.878 177.584 0.194 0.000 1.181 120 A CA 1.636 53.734 52.037 0.102 0.000 0.627 120 A CB -1.812 17.255 19.000 0.113 0.000 0.818 120 A HN 0.292 nan 8.150 nan 0.000 0.445 121 H N -2.015 117.089 119.070 0.057 0.000 2.353 121 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 121 H C 2.036 177.558 175.328 0.323 0.000 1.090 121 H CA 1.700 57.843 56.048 0.159 0.000 1.327 121 H CB -0.261 29.515 29.762 0.024 0.000 1.383 121 H HN 0.649 nan 8.280 nan 0.000 0.508 122 F N 0.825 120.885 119.950 0.184 0.000 2.102 122 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 122 F C 2.685 178.567 175.800 0.136 0.000 1.105 122 F CA 0.204 58.259 58.000 0.091 0.000 1.239 122 F CB -0.171 38.791 39.000 -0.063 0.000 0.991 122 F HN 0.057 nan 8.300 nan 0.000 0.474 123 L N -0.646 120.755 121.223 0.297 0.000 2.013 123 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 123 L C 2.535 179.498 176.870 0.154 0.000 1.073 123 L CA 1.381 56.326 54.840 0.174 0.000 0.753 123 L CB -0.645 41.478 42.059 0.107 0.000 0.890 123 L HN 0.059 nan 8.230 nan 0.000 0.432 124 S N -1.864 113.929 115.700 0.154 0.000 2.402 124 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 124 S C 1.826 176.491 174.600 0.109 0.000 1.021 124 S CA 0.574 58.843 58.200 0.115 0.000 0.974 124 S CB -0.331 62.963 63.200 0.156 0.000 0.800 124 S HN 0.441 nan 8.310 nan 0.000 0.484 125 H N 0.145 119.326 119.070 0.185 0.000 2.353 125 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 125 H C 2.473 177.890 175.328 0.149 0.000 1.090 125 H CA 1.464 57.633 56.048 0.203 0.000 1.327 125 H CB -0.560 29.401 29.762 0.332 0.000 1.383 125 H HN 0.409 nan 8.280 nan 0.000 0.508 126 C N 1.252 120.708 119.300 0.259 0.000 2.388 126 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 126 C C 2.723 177.779 174.990 0.110 0.000 1.210 126 C CA 0.836 59.946 59.018 0.153 0.000 1.743 126 C CB -0.485 27.326 27.740 0.119 0.000 2.047 126 C HN 0.588 nan 8.230 nan 0.000 0.458 127 E N 0.610 120.867 120.200 0.095 0.000 2.118 127 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 127 E C 2.302 178.940 176.600 0.063 0.000 0.992 127 E CA 1.052 57.492 56.400 0.066 0.000 0.804 127 E CB -0.464 29.268 29.700 0.053 0.000 0.741 127 E HN 0.550 nan 8.360 nan 0.000 0.458 128 R N 0.353 120.897 120.500 0.074 0.000 2.115 128 R HA 0.050 4.390 4.340 -0.000 0.000 0.226 128 R C 2.518 178.861 176.300 0.073 0.000 1.100 128 R CA 0.406 56.544 56.100 0.062 0.000 0.980 128 R CB -0.694 29.632 30.300 0.043 0.000 0.875 128 R HN 0.280 nan 8.270 nan 0.000 0.445 129 I N 0.926 121.554 120.570 0.097 0.000 2.179 129 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 129 I C 2.152 178.303 176.117 0.057 0.000 1.088 129 I CA 1.480 62.830 61.300 0.084 0.000 1.357 129 I CB -0.190 37.868 38.000 0.096 0.000 1.051 129 I HN 0.094 nan 8.210 nan 0.000 0.409 130 K N 0.848 121.280 120.400 0.053 0.000 2.057 130 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 130 K C 2.209 178.827 176.600 0.031 0.000 1.049 130 K CA 1.540 57.849 56.287 0.038 0.000 0.931 130 K CB -0.331 32.191 32.500 0.036 0.000 0.714 130 K HN 0.303 nan 8.250 nan 0.000 0.440 131 A N 0.974 123.814 122.820 0.033 0.000 2.070 131 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 131 A C 1.854 179.453 177.584 0.025 0.000 1.159 131 A CA 1.901 53.952 52.037 0.024 0.000 0.656 131 A CB -0.467 18.546 19.000 0.021 0.000 0.800 131 A HN 0.464 nan 8.150 nan 0.000 0.453 132 T N -5.162 109.411 114.554 0.032 0.000 3.170 132 T HA 0.231 4.581 4.350 -0.000 0.000 0.288 132 T C 0.276 174.994 174.700 0.029 0.000 0.992 132 T CA 0.405 62.524 62.100 0.031 0.000 0.909 132 T CB -0.847 68.044 68.868 0.038 0.000 1.133 132 T HN 0.579 nan 8.240 nan 0.000 0.530 133 N N 0.993 119.709 118.700 0.027 0.000 2.735 133 N HA -0.245 4.495 4.740 -0.000 0.000 0.248 133 N C 1.004 176.529 175.510 0.024 0.000 1.083 133 N CA 0.536 53.600 53.050 0.023 0.000 0.703 133 N CB -1.358 37.140 38.487 0.018 0.000 1.005 133 N HN 1.086 nan 8.380 nan 0.000 0.550 134 G N -0.787 108.032 108.800 0.033 0.000 2.157 134 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 134 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 134 G C 0.738 175.659 174.900 0.035 0.000 0.979 134 G CA 0.707 45.828 45.100 0.034 0.000 0.650 134 G HN 0.543 nan 8.290 nan 0.000 0.529 135 K N -0.116 120.306 120.400 0.037 0.000 2.062 135 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 135 K C 0.420 177.052 176.600 0.053 0.000 1.051 135 K CA 0.828 57.138 56.287 0.038 0.000 0.941 135 K CB -0.067 32.453 32.500 0.034 0.000 0.719 135 K HN 0.338 nan 8.250 nan 0.000 0.440 136 D N 0.783 121.222 120.400 0.064 0.000 2.425 136 D HA 0.043 4.683 4.640 -0.000 0.000 0.247 136 D C 0.613 176.989 176.300 0.128 0.000 1.147 136 D CA 0.499 54.549 54.000 0.082 0.000 0.879 136 D CB 0.897 41.737 40.800 0.067 0.000 1.179 136 D HN 0.047 nan 8.370 nan 0.000 0.456 137 R N 0.603 121.193 120.500 0.150 0.000 2.541 137 R HA 0.221 4.561 4.340 -0.000 0.000 0.332 137 R C -0.582 175.915 176.300 0.330 0.000 0.951 137 R CA -0.138 56.088 56.100 0.210 0.000 1.136 137 R CB 1.107 31.483 30.300 0.128 0.000 1.449 137 R HN 0.145 nan 8.270 nan 0.000 0.531 138 V N 2.018 122.067 119.914 0.225 0.000 2.735 138 V HA 0.468 4.588 4.120 -0.000 0.000 0.310 138 V C -0.700 175.389 176.094 -0.008 0.000 1.061 138 V CA -0.801 61.621 62.300 0.203 0.000 0.913 138 V CB 2.847 34.755 31.823 0.141 0.000 1.005 138 V HN 0.027 nan 8.190 nan 0.000 0.428 139 I N 4.640 125.175 120.570 -0.057 0.000 2.466 139 I HA 0.548 4.718 4.170 -0.000 0.000 0.289 139 I C -0.502 175.484 176.117 -0.217 0.000 1.026 139 I CA -0.363 60.739 61.300 -0.330 0.000 1.078 139 I CB 1.774 39.425 38.000 -0.583 0.000 1.249 139 I HN 0.679 nan 8.210 nan 0.000 0.429 140 M N 6.750 126.122 119.600 -0.380 0.000 2.263 140 M HA 0.405 4.885 4.480 -0.000 0.000 0.295 140 M C -1.833 174.238 176.300 -0.381 0.000 1.028 140 M CA -0.507 54.682 55.300 -0.185 0.000 0.921 140 M CB 2.084 34.664 32.600 -0.033 0.000 1.601 140 M HN 0.656 nan 8.290 nan 0.000 0.440 141 H N 4.986 123.878 119.070 -0.297 0.000 2.489 141 H HA 0.750 5.306 4.556 -0.000 0.000 0.343 141 H C -1.368 173.885 175.328 -0.125 0.000 1.086 141 H CA -0.508 55.356 56.048 -0.306 0.000 1.198 141 H CB 1.190 30.873 29.762 -0.131 0.000 1.490 141 H HN 0.947 nan 8.280 nan 0.000 0.504 142 C N 2.926 121.864 119.300 -0.604 0.000 3.323 142 C HA 0.479 4.939 4.460 -0.000 0.000 0.324 142 C C -0.515 174.246 174.990 -0.382 0.000 1.428 142 C CA -0.975 57.726 59.018 -0.528 0.000 1.368 142 C CB 1.208 28.854 27.740 -0.156 0.000 1.731 142 C HN 1.015 nan 8.230 nan 0.000 0.455 143 H N 0.951 119.843 119.070 -0.296 0.000 2.565 143 H HA 0.518 5.074 4.556 0.000 0.000 0.231 143 H C 0.617 175.842 175.328 -0.171 0.000 1.692 143 H CA -0.074 55.883 56.048 -0.152 0.000 1.269 143 H CB 0.438 30.190 29.762 -0.017 0.000 1.615 143 H HN 0.934 nan 8.280 nan 0.000 0.554 144 A N 1.955 124.588 122.820 -0.311 0.000 2.476 144 A HA 0.012 4.332 4.320 -0.000 0.000 0.275 144 A C 1.498 178.942 177.584 -0.234 0.000 1.133 144 A CA -0.244 51.391 52.037 -0.671 0.000 0.797 144 A CB 0.038 18.487 19.000 -0.918 0.000 1.081 144 A HN 0.656 nan 8.150 nan 0.000 0.510 145 T N 2.456 116.989 114.554 -0.034 0.000 2.684 145 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 145 T C 1.710 176.450 174.700 0.067 0.000 1.036 145 T CA 1.895 64.041 62.100 0.078 0.000 1.148 145 T CB -0.242 68.714 68.868 0.147 0.000 0.863 145 T HN 0.756 nan 8.240 nan 0.000 0.436 146 N N 0.794 119.524 118.700 0.049 0.000 2.300 146 N HA 0.031 4.771 4.740 -0.000 0.000 0.179 146 N C 1.714 177.270 175.510 0.078 0.000 1.016 146 N CA 0.485 53.573 53.050 0.064 0.000 0.876 146 N CB -0.225 38.291 38.487 0.050 0.000 0.979 146 N HN 0.148 nan 8.380 nan 0.000 0.432 147 L N 1.967 123.203 121.223 0.022 0.000 2.017 147 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 147 L C 2.248 179.183 176.870 0.107 0.000 1.073 147 L CA 1.087 55.959 54.840 0.054 0.000 0.745 147 L CB -1.116 40.880 42.059 -0.104 0.000 0.894 147 L HN 0.090 nan 8.230 nan 0.000 0.432 148 I N -0.537 120.077 120.570 0.073 0.000 2.113 148 I HA -0.383 3.787 4.170 -0.000 0.000 0.242 148 I C 2.592 178.910 176.117 0.334 0.000 1.064 148 I CA 1.559 62.960 61.300 0.168 0.000 1.320 148 I CB -0.658 37.451 38.000 0.183 0.000 1.028 148 I HN 0.247 nan 8.210 nan 0.000 0.406 149 A N 0.805 123.802 122.820 0.296 0.000 1.940 149 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 149 A C 2.315 180.137 177.584 0.396 0.000 1.176 149 A CA 1.438 53.684 52.037 0.350 0.000 0.631 149 A CB -0.877 18.231 19.000 0.180 0.000 0.814 149 A HN 0.429 nan 8.150 nan 0.000 0.446 150 L N 0.178 121.583 121.223 0.304 0.000 2.191 150 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 150 L C 2.831 179.904 176.870 0.338 0.000 1.103 150 L CA 1.651 56.657 54.840 0.277 0.000 0.769 150 L CB -0.863 41.321 42.059 0.209 0.000 0.908 150 L HN 0.680 nan 8.230 nan 0.000 0.438 151 T N -3.957 110.807 114.554 0.350 0.000 3.007 151 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 151 T C 1.421 176.210 174.700 0.149 0.000 1.107 151 T CA 0.901 63.107 62.100 0.177 0.000 1.118 151 T CB -0.436 68.309 68.868 -0.205 0.000 0.889 151 T HN 0.303 nan 8.240 nan 0.000 0.506 152 Y N 1.223 121.728 120.300 0.342 0.000 2.517 152 Y HA 0.295 4.845 4.550 -0.000 0.000 0.281 152 Y C 2.513 178.512 175.900 0.165 0.000 1.125 152 Y CA 0.193 58.473 58.100 0.300 0.000 1.283 152 Y CB 0.152 38.727 38.460 0.193 0.000 1.042 152 Y HN 0.341 nan 8.280 nan 0.000 0.547 153 V N -4.025 116.041 119.914 0.253 0.000 3.473 153 V HA 0.291 4.411 4.120 -0.000 0.000 0.253 153 V C 0.392 176.494 176.094 0.013 0.000 1.340 153 V CA -0.182 62.186 62.300 0.113 0.000 1.103 153 V CB -0.151 31.720 31.823 0.080 0.000 0.881 153 V HN -0.001 nan 8.190 nan 0.000 0.451 154 L N 1.648 122.876 121.223 0.009 0.000 2.379 154 L HA 0.475 4.815 4.340 -0.000 0.000 0.269 154 L C 0.477 177.362 176.870 0.026 0.000 1.084 154 L CA -0.299 54.488 54.840 -0.089 0.000 0.802 154 L CB 1.273 43.119 42.059 -0.355 0.000 1.175 154 L HN 0.263 nan 8.230 nan 0.000 0.448 155 E N 1.560 121.761 120.200 0.002 0.000 2.465 155 E HA -0.064 4.286 4.350 -0.000 0.000 0.260 155 E C -0.386 176.286 176.600 0.120 0.000 0.980 155 E CA 0.068 56.496 56.400 0.047 0.000 0.927 155 E CB 0.312 30.021 29.700 0.015 0.000 0.934 155 E HN 0.478 nan 8.360 nan 0.000 0.459 156 N N 4.357 123.115 118.700 0.097 0.000 2.895 156 N HA 0.049 4.789 4.740 -0.000 0.000 0.277 156 N C -1.330 174.199 175.510 0.032 0.000 1.185 156 N CA -0.055 53.042 53.050 0.078 0.000 1.106 156 N CB 0.309 38.796 38.487 0.001 0.000 1.422 156 N HN 0.354 nan 8.380 nan 0.000 0.521 157 D N -0.545 119.894 120.400 0.065 0.000 2.855 157 D HA 0.161 4.801 4.640 -0.000 0.000 0.241 157 D C 0.813 177.128 176.300 0.024 0.000 1.277 157 D CA -0.558 53.457 54.000 0.024 0.000 0.918 157 D CB 1.216 42.031 40.800 0.024 0.000 1.462 157 D HN -0.019 nan 8.370 nan 0.000 0.559 158 T N 1.901 116.434 114.554 -0.034 0.000 2.649 158 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 158 T C 1.838 176.513 174.700 -0.041 0.000 1.036 158 T CA 1.899 63.959 62.100 -0.067 0.000 1.157 158 T CB -0.251 68.571 68.868 -0.076 0.000 0.861 158 T HN 0.558 nan 8.240 nan 0.000 0.445 159 A N 0.692 123.494 122.820 -0.031 0.000 1.873 159 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 159 A C 2.646 180.184 177.584 -0.078 0.000 1.186 159 A CA 1.331 53.331 52.037 -0.061 0.000 0.616 159 A CB -0.983 18.002 19.000 -0.025 0.000 0.823 159 A HN 0.345 nan 8.150 nan 0.000 0.442 160 V N -1.405 118.493 119.914 -0.027 0.000 2.287 160 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 160 V C 2.294 178.367 176.094 -0.036 0.000 1.053 160 V CA 2.220 64.502 62.300 -0.030 0.000 1.027 160 V CB -0.852 30.963 31.823 -0.013 0.000 0.646 160 V HN 0.566 nan 8.190 nan 0.000 0.447 161 F N 0.922 120.808 119.950 -0.107 0.000 2.146 161 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 161 F C 2.541 178.249 175.800 -0.152 0.000 1.096 161 F CA 2.039 59.979 58.000 -0.099 0.000 1.275 161 F CB -0.578 38.356 39.000 -0.110 0.000 1.008 161 F HN 0.088 nan 8.300 nan 0.000 0.480 162 T N -0.169 114.379 114.554 -0.010 0.000 2.684 162 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 162 T C 2.007 176.349 174.700 -0.596 0.000 1.036 162 T CA 1.664 63.563 62.100 -0.335 0.000 1.148 162 T CB -0.275 68.269 68.868 -0.540 0.000 0.863 162 T HN 0.016 nan 8.240 nan 0.000 0.436 163 R N 1.295 121.536 120.500 -0.431 0.000 2.081 163 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 163 R C 2.438 178.709 176.300 -0.048 0.000 1.131 163 R CA 1.484 57.440 56.100 -0.241 0.000 0.960 163 R CB -0.726 29.511 30.300 -0.105 0.000 0.856 163 R HN 0.279 nan 8.270 nan 0.000 0.436 164 Q N 0.318 120.085 119.800 -0.055 0.000 2.084 164 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 164 Q C 2.278 178.305 176.000 0.045 0.000 0.978 164 Q CA 1.621 57.425 55.803 0.002 0.000 0.844 164 Q CB -0.344 28.368 28.738 -0.044 0.000 0.898 164 Q HN 0.403 nan 8.270 nan 0.000 0.426 165 L N -1.084 120.177 121.223 0.064 0.000 2.017 165 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 165 L C 2.368 179.410 176.870 0.287 0.000 1.073 165 L CA 1.017 55.980 54.840 0.205 0.000 0.745 165 L CB -0.599 41.675 42.059 0.359 0.000 0.894 165 L HN 0.290 nan 8.230 nan 0.000 0.432 166 W N 0.872 122.210 121.300 0.063 0.000 2.321 166 W HA -0.190 4.470 4.660 -0.000 0.000 0.306 166 W C 2.535 179.028 176.519 -0.043 0.000 1.217 166 W CA 0.915 58.218 57.345 -0.070 0.000 1.257 166 W CB -0.898 28.512 29.460 -0.084 0.000 1.145 166 W HN 0.286 nan 8.180 nan 0.000 0.509 167 E N -1.094 119.245 120.200 0.232 0.000 2.150 167 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 167 E C 2.395 179.042 176.600 0.078 0.000 0.985 167 E CA 1.107 57.584 56.400 0.129 0.000 0.814 167 E CB -0.606 29.159 29.700 0.108 0.000 0.752 167 E HN 0.248 nan 8.360 nan 0.000 0.466 168 G N 0.043 108.888 108.800 0.076 0.000 2.534 168 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 168 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 168 G C 0.389 175.310 174.900 0.036 0.000 1.128 168 G CA 0.172 45.292 45.100 0.032 0.000 0.784 168 G HN 0.035 nan 8.290 nan 0.000 0.542 169 S N -1.763 113.969 115.700 0.053 0.000 2.562 169 S HA 0.313 4.783 4.470 -0.000 0.000 0.274 169 S C 0.729 175.323 174.600 -0.009 0.000 1.160 169 S CA -0.544 57.672 58.200 0.026 0.000 0.933 169 S CB 1.608 64.832 63.200 0.040 0.000 1.100 169 S HN 0.044 nan 8.310 nan 0.000 0.468 170 T N 2.195 116.728 114.554 -0.034 0.000 2.685 170 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 170 T C 1.329 175.928 174.700 -0.168 0.000 1.034 170 T CA 1.755 63.806 62.100 -0.083 0.000 1.149 170 T CB -0.196 68.632 68.868 -0.066 0.000 0.860 170 T HN 0.659 nan 8.240 nan 0.000 0.449 171 E N -0.250 119.853 120.200 -0.162 0.000 2.427 171 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 171 E C 2.259 178.689 176.600 -0.285 0.000 1.028 171 E CA 0.015 56.266 56.400 -0.249 0.000 0.864 171 E CB -0.227 29.358 29.700 -0.193 0.000 0.813 171 E HN 0.468 nan 8.360 nan 0.000 0.514 172 C N 0.725 119.881 119.300 -0.241 0.000 2.398 172 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 172 C C 2.583 177.059 174.990 -0.857 0.000 1.222 172 C CA 0.696 59.453 59.018 -0.435 0.000 1.746 172 C CB -0.881 26.738 27.740 -0.202 0.000 2.039 172 C HN 0.517 nan 8.230 nan 0.000 0.470 173 L N 0.598 121.321 121.223 -0.833 0.000 2.043 173 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 173 L C 2.379 178.811 176.870 -0.730 0.000 1.075 173 L CA 1.844 55.940 54.840 -1.239 0.000 0.752 173 L CB -0.222 41.087 42.059 -1.250 0.000 0.891 173 L HN 0.236 nan 8.230 nan 0.000 0.432 174 V N -1.433 118.152 119.914 -0.547 0.000 2.548 174 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 174 V C 2.296 178.251 176.094 -0.232 0.000 1.055 174 V CA 1.378 63.447 62.300 -0.385 0.000 1.065 174 V CB 0.021 31.517 31.823 -0.546 0.000 0.681 174 V HN 0.321 nan 8.190 nan 0.000 0.462 175 V N -0.038 119.744 119.914 -0.221 0.000 2.407 175 V HA -0.040 4.080 4.120 -0.000 0.000 0.245 175 V C 1.101 177.305 176.094 0.183 0.000 1.041 175 V CA 1.420 63.726 62.300 0.009 0.000 1.040 175 V CB -0.498 31.404 31.823 0.132 0.000 0.671 175 V HN 0.694 nan 8.190 nan 0.000 0.455 176 F N -0.510 119.491 119.950 0.086 0.000 2.531 176 F HA 0.564 5.091 4.527 -0.000 0.000 0.333 176 F C -1.890 174.081 175.800 0.285 0.000 1.292 176 F CA -3.173 54.929 58.000 0.171 0.000 1.184 176 F CB -0.022 39.090 39.000 0.187 0.000 1.426 176 F HN -0.039 nan 8.300 nan 0.000 0.559 177 P HA -0.142 nan 4.420 nan 0.000 0.221 177 P C 0.521 178.045 177.300 0.372 0.000 1.150 177 P CA 1.289 64.459 63.100 0.116 0.000 0.800 177 P CB 0.400 32.090 31.700 -0.018 0.000 0.787 178 D N -0.196 120.391 120.400 0.311 0.000 2.363 178 D HA 0.123 4.763 4.640 -0.000 0.000 0.226 178 D C 1.379 177.903 176.300 0.375 0.000 1.020 178 D CA 0.992 55.140 54.000 0.245 0.000 0.892 178 D CB -0.048 40.806 40.800 0.091 0.000 0.900 178 D HN 0.195 nan 8.370 nan 0.000 0.531 179 G N 0.612 109.746 108.800 0.557 0.000 2.796 179 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.571 179 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.571 179 G C -0.101 175.034 174.900 0.392 0.000 1.370 179 G CA -0.335 45.048 45.100 0.471 0.000 0.856 179 G HN 0.421 nan 8.290 nan 0.000 0.538 180 V N -1.044 118.901 119.914 0.051 0.000 2.427 180 V HA 0.868 4.988 4.120 -0.000 0.000 0.286 180 V C 1.061 176.801 176.094 -0.590 0.000 1.034 180 V CA 0.333 62.485 62.300 -0.246 0.000 0.893 180 V CB 1.091 32.724 31.823 -0.317 0.000 0.982 180 V HN 2.206 nan 8.190 nan 0.000 0.452 181 G N 4.352 112.570 108.800 -0.971 0.000 2.539 181 G HA2 0.647 4.607 3.960 -0.000 0.000 0.258 181 G HA3 0.647 4.607 3.960 -0.000 0.000 0.258 181 G C -0.577 174.036 174.900 -0.478 0.000 1.202 181 G CA -0.681 43.853 45.100 -0.943 0.000 0.851 181 G HN 0.874 nan 8.290 nan 0.000 0.556 182 I N -0.052 120.315 120.570 -0.338 0.000 2.865 182 I HA 0.456 4.626 4.170 -0.000 0.000 0.302 182 I C -0.621 175.393 176.117 -0.172 0.000 1.140 182 I CA -0.703 60.433 61.300 -0.273 0.000 1.021 182 I CB 2.361 40.186 38.000 -0.291 0.000 1.233 182 I HN 0.181 nan 8.210 nan 0.000 0.427 183 L N 4.002 125.140 121.223 -0.141 0.000 2.309 183 L HA 0.617 4.957 4.340 -0.000 0.000 0.261 183 L C -2.437 174.359 176.870 -0.123 0.000 1.021 183 L CA -1.761 53.008 54.840 -0.118 0.000 0.823 183 L CB 2.577 44.566 42.059 -0.117 0.000 1.366 183 L HN 0.317 nan 8.230 nan 0.000 0.423 184 P HA -0.032 nan 4.420 nan 0.000 0.274 184 P C -0.966 176.315 177.300 -0.032 0.000 1.246 184 P CA -0.469 62.613 63.100 -0.030 0.000 0.795 184 P CB 0.536 32.245 31.700 0.016 0.000 1.006 185 W N 2.465 123.689 121.300 -0.126 0.000 2.231 185 W HA 0.157 4.817 4.660 -0.000 0.000 0.341 185 W C -0.522 175.922 176.519 -0.125 0.000 1.298 185 W CA 0.635 57.918 57.345 -0.103 0.000 1.266 185 W CB 0.094 29.626 29.460 0.120 0.000 1.172 185 W HN 0.217 nan 8.180 nan 0.000 0.568 186 M N 5.152 124.189 119.600 -0.940 0.000 2.575 186 M HA 0.245 4.725 4.480 -0.000 0.000 0.284 186 M C -0.896 174.440 176.300 -1.607 0.000 1.253 186 M CA -1.368 53.367 55.300 -0.941 0.000 0.861 186 M CB 1.586 33.803 32.600 -0.637 0.000 1.733 186 M HN -0.056 nan 8.290 nan 0.000 0.462 187 V N 2.782 122.108 119.914 -0.980 0.000 2.529 187 V HA 0.151 4.271 4.120 -0.000 0.000 0.292 187 V C -2.126 173.626 176.094 -0.570 0.000 1.028 187 V CA -0.925 60.961 62.300 -0.690 0.000 1.074 187 V CB 0.002 31.704 31.823 -0.201 0.000 0.958 187 V HN 0.579 nan 8.190 nan 0.000 0.481 188 P HA 0.292 nan 4.420 nan 0.000 0.272 188 P C 0.848 178.016 177.300 -0.219 0.000 1.223 188 P CA 0.798 63.677 63.100 -0.368 0.000 0.784 188 P CB 0.726 32.355 31.700 -0.118 0.000 0.923 189 G N 0.430 109.112 108.800 -0.198 0.000 2.148 189 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 189 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 189 G C 0.245 175.078 174.900 -0.112 0.000 0.981 189 G CA 0.387 45.427 45.100 -0.100 0.000 0.670 189 G HN 0.847 nan 8.290 nan 0.000 0.528 190 T N -2.824 111.627 114.554 -0.172 0.000 2.943 190 T HA 0.601 4.951 4.350 -0.000 0.000 0.284 190 T C 0.937 175.554 174.700 -0.138 0.000 1.015 190 T CA 0.205 62.218 62.100 -0.144 0.000 1.042 190 T CB 1.852 70.618 68.868 -0.169 0.000 1.055 190 T HN -0.135 nan 8.240 nan 0.000 0.500 191 D N 1.255 121.596 120.400 -0.097 0.000 2.133 191 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 191 D C 2.304 178.538 176.300 -0.110 0.000 0.997 191 D CA 1.886 55.837 54.000 -0.082 0.000 0.840 191 D CB -0.706 40.061 40.800 -0.056 0.000 0.947 191 D HN 0.762 nan 8.370 nan 0.000 0.452 192 A N 0.739 123.481 122.820 -0.130 0.000 1.877 192 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 192 A C 2.334 179.797 177.584 -0.202 0.000 1.186 192 A CA 1.021 52.972 52.037 -0.144 0.000 0.620 192 A CB -0.801 18.115 19.000 -0.140 0.000 0.822 192 A HN 0.302 nan 8.150 nan 0.000 0.443 193 I N -0.601 119.796 120.570 -0.289 0.000 2.315 193 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 193 I C 2.342 178.261 176.117 -0.330 0.000 1.117 193 I CA 1.265 62.310 61.300 -0.424 0.000 1.404 193 I CB -0.406 37.177 38.000 -0.694 0.000 1.071 193 I HN 0.361 nan 8.210 nan 0.000 0.419 194 G N 0.064 108.725 108.800 -0.232 0.000 2.433 194 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 194 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 194 G C 1.458 176.284 174.900 -0.124 0.000 1.186 194 G CA 0.400 45.408 45.100 -0.153 0.000 0.779 194 G HN 0.362 nan 8.290 nan 0.000 0.543 195 Q N 0.523 120.261 119.800 -0.103 0.000 2.046 195 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 195 Q C 3.006 178.957 176.000 -0.083 0.000 0.975 195 Q CA 1.442 57.202 55.803 -0.072 0.000 0.836 195 Q CB -0.747 27.956 28.738 -0.059 0.000 0.896 195 Q HN 0.444 nan 8.270 nan 0.000 0.428 196 A N 0.786 123.537 122.820 -0.115 0.000 1.902 196 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 196 A C 2.350 179.872 177.584 -0.104 0.000 1.181 196 A CA 2.011 53.981 52.037 -0.111 0.000 0.623 196 A CB -0.809 18.101 19.000 -0.150 0.000 0.818 196 A HN 0.387 nan 8.150 nan 0.000 0.443 197 T N 0.180 114.650 114.554 -0.139 0.000 2.777 197 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 197 T C 2.226 176.853 174.700 -0.121 0.000 1.040 197 T CA 1.397 63.407 62.100 -0.151 0.000 1.141 197 T CB -0.412 68.272 68.868 -0.307 0.000 0.868 197 T HN 0.590 nan 8.240 nan 0.000 0.444 198 A N 1.335 124.097 122.820 -0.096 0.000 1.933 198 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 198 A C 2.301 179.881 177.584 -0.006 0.000 1.175 198 A CA 1.418 53.438 52.037 -0.029 0.000 0.628 198 A CB -0.614 18.383 19.000 -0.005 0.000 0.814 198 A HN 0.490 nan 8.150 nan 0.000 0.444 199 Q N -0.912 118.878 119.800 -0.017 0.000 2.084 199 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 199 Q C 1.918 177.930 176.000 0.021 0.000 0.978 199 Q CA 1.282 57.085 55.803 -0.001 0.000 0.844 199 Q CB -0.128 28.604 28.738 -0.012 0.000 0.898 199 Q HN 0.585 nan 8.270 nan 0.000 0.426 200 E N 0.214 120.425 120.200 0.018 0.000 2.153 200 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 200 E C 1.773 178.447 176.600 0.123 0.000 0.988 200 E CA 0.883 57.331 56.400 0.080 0.000 0.811 200 E CB -0.051 29.655 29.700 0.010 0.000 0.746 200 E HN 0.419 nan 8.360 nan 0.000 0.466 201 M N 0.393 120.029 119.600 0.060 0.000 2.557 201 M HA -0.087 4.393 4.480 -0.000 0.000 0.259 201 M C 1.834 178.161 176.300 0.046 0.000 1.086 201 M CA 0.796 56.135 55.300 0.065 0.000 1.096 201 M CB -0.311 32.322 32.600 0.055 0.000 1.424 201 M HN 0.108 nan 8.290 nan 0.000 0.488 202 Q N 0.430 120.250 119.800 0.035 0.000 2.170 202 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 202 Q C 1.234 177.220 176.000 -0.023 0.000 0.976 202 Q CA 1.000 56.810 55.803 0.013 0.000 0.858 202 Q CB 0.147 28.892 28.738 0.012 0.000 0.907 202 Q HN 0.418 nan 8.270 nan 0.000 0.433 203 K N -0.790 119.570 120.400 -0.066 0.000 2.477 203 K HA 0.196 4.516 4.320 -0.000 0.000 0.208 203 K C -0.367 175.940 176.600 -0.489 0.000 1.117 203 K CA 0.108 56.253 56.287 -0.238 0.000 1.039 203 K CB 1.267 33.597 32.500 -0.284 0.000 0.937 203 K HN 0.156 nan 8.250 nan 0.000 0.570 204 H N -0.165 118.917 119.070 0.020 0.000 2.865 204 H HA 0.119 4.675 4.556 -0.000 0.000 0.362 204 H C 0.553 175.884 175.328 0.005 0.000 1.114 204 H CA -0.335 55.723 56.048 0.017 0.000 1.208 204 H CB 2.226 31.978 29.762 -0.016 0.000 1.727 204 H HN -0.048 nan 8.280 nan 0.000 0.534 205 S N 1.908 117.680 115.700 0.120 0.000 2.558 205 S HA 0.107 4.577 4.470 -0.000 0.000 0.217 205 S C 0.490 175.084 174.600 -0.009 0.000 0.975 205 S CA -0.034 58.196 58.200 0.051 0.000 0.912 205 S CB 0.191 63.424 63.200 0.054 0.000 0.776 205 S HN 0.277 nan 8.310 nan 0.000 0.526 206 L N 1.189 122.401 121.223 -0.018 0.000 2.505 206 L HA 0.656 4.996 4.340 -0.000 0.000 0.266 206 L C -1.608 175.143 176.870 -0.198 0.000 0.954 206 L CA -0.509 54.235 54.840 -0.161 0.000 0.852 206 L CB 2.275 44.154 42.059 -0.301 0.000 1.282 206 L HN 0.012 nan 8.230 nan 0.000 0.403 207 V N 5.631 125.402 119.914 -0.238 0.000 2.577 207 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 207 V C -0.339 175.525 176.094 -0.383 0.000 1.042 207 V CA -0.611 61.517 62.300 -0.288 0.000 0.872 207 V CB 1.954 33.654 31.823 -0.204 0.000 0.998 207 V HN 0.583 nan 8.190 nan 0.000 0.423 208 L N 4.045 125.030 121.223 -0.396 0.000 2.312 208 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 208 L C -0.945 175.815 176.870 -0.183 0.000 1.070 208 L CA -0.131 54.470 54.840 -0.398 0.000 0.805 208 L CB 0.995 42.708 42.059 -0.575 0.000 1.174 208 L HN 0.561 nan 8.230 nan 0.000 0.434 209 W N 4.206 125.304 121.300 -0.337 0.000 2.294 209 W HA 0.392 5.052 4.660 -0.000 0.000 0.314 209 W C -2.216 174.098 176.519 -0.342 0.000 1.044 209 W CA -3.299 53.837 57.345 -0.347 0.000 1.284 209 W CB 0.324 29.553 29.460 -0.385 0.000 1.231 209 W HN 0.185 nan 8.180 nan 0.000 0.419 210 P HA 0.033 nan 4.420 nan 0.000 0.268 210 P C -0.141 176.743 177.300 -0.694 0.000 1.204 210 P CA 0.325 62.949 63.100 -0.792 0.000 0.768 210 P CB 0.158 31.087 31.700 -1.285 0.000 0.842 211 F N -1.204 118.714 119.950 -0.054 0.000 3.006 211 F HA -0.296 4.231 4.527 -0.000 0.000 0.289 211 F C 0.990 176.937 175.800 0.246 0.000 0.772 211 F CA 1.114 59.129 58.000 0.026 0.000 1.162 211 F CB -2.401 36.593 39.000 -0.010 0.000 1.382 211 F HN 0.598 nan 8.300 nan 0.000 0.406 212 H N -1.535 117.617 119.070 0.137 0.000 1.775 212 H HA 0.551 5.107 4.556 -0.000 0.000 0.164 212 H C 1.246 176.556 175.328 -0.030 0.000 0.968 212 H CA 0.431 56.528 56.048 0.082 0.000 1.007 212 H CB 1.329 31.208 29.762 0.195 0.000 0.967 212 H HN 0.311 nan 8.280 nan 0.000 0.327 213 G N 0.810 109.745 108.800 0.225 0.000 2.367 213 G HA2 0.315 4.275 3.960 -0.000 0.000 0.272 213 G HA3 0.315 4.275 3.960 -0.000 0.000 0.272 213 G C -2.008 172.785 174.900 -0.178 0.000 1.271 213 G CA -0.010 45.120 45.100 0.049 0.000 0.893 213 G HN 0.397 nan 8.290 nan 0.000 0.485 214 V N -0.519 119.221 119.914 -0.290 0.000 3.040 214 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 214 V C -1.792 174.080 176.094 -0.370 0.000 1.115 214 V CA -1.000 61.058 62.300 -0.402 0.000 0.998 214 V CB 2.059 33.643 31.823 -0.398 0.000 1.042 214 V HN 1.111 nan 8.190 nan 0.000 0.433 215 F N 3.267 122.842 119.950 -0.625 0.000 2.579 215 F HA 0.847 5.374 4.527 0.000 0.000 0.325 215 F C 0.182 175.753 175.800 -0.383 0.000 1.162 215 F CA 0.154 57.821 58.000 -0.555 0.000 0.946 215 F CB 1.828 40.334 39.000 -0.823 0.000 1.211 215 F HN 0.724 nan 8.300 nan 0.000 0.447 216 G N 1.980 110.551 108.800 -0.380 0.000 2.658 216 G HA2 0.601 4.561 3.960 -0.000 0.000 0.292 216 G HA3 0.601 4.561 3.960 -0.000 0.000 0.292 216 G C -1.773 172.991 174.900 -0.227 0.000 1.320 216 G CA -0.866 44.087 45.100 -0.245 0.000 0.933 216 G HN 0.677 nan 8.290 nan 0.000 0.476 217 S N -1.617 114.011 115.700 -0.120 0.000 2.588 217 S HA 0.919 5.389 4.470 -0.000 0.000 0.275 217 S C -0.269 174.321 174.600 -0.016 0.000 1.130 217 S CA 0.248 58.398 58.200 -0.082 0.000 0.855 217 S CB 1.766 64.930 63.200 -0.060 0.000 1.116 217 S HN 2.015 nan 8.310 nan 0.000 0.472 218 G N 1.755 110.565 108.800 0.017 0.000 2.466 218 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 218 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 218 G C -2.936 172.007 174.900 0.071 0.000 1.460 218 G CA -0.801 44.329 45.100 0.051 0.000 0.791 218 G HN 0.421 nan 8.290 nan 0.000 0.505 219 P HA 0.095 nan 4.420 nan 0.000 0.227 219 P C 0.827 178.177 177.300 0.083 0.000 1.161 219 P CA 1.301 64.442 63.100 0.070 0.000 0.788 219 P CB 0.350 32.081 31.700 0.051 0.000 0.822 220 T N -4.655 109.954 114.554 0.092 0.000 2.864 220 T HA 0.431 4.781 4.350 -0.000 0.000 0.299 220 T C 1.005 175.787 174.700 0.136 0.000 1.166 220 T CA -0.829 61.337 62.100 0.110 0.000 1.007 220 T CB 0.991 69.905 68.868 0.077 0.000 1.219 220 T HN -0.223 nan 8.240 nan 0.000 0.506 221 L N 0.458 121.779 121.223 0.163 0.000 1.976 221 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 221 L C 2.430 179.409 176.870 0.180 0.000 1.071 221 L CA 1.724 56.669 54.840 0.175 0.000 0.746 221 L CB -0.667 41.496 42.059 0.175 0.000 0.890 221 L HN 0.723 nan 8.230 nan 0.000 0.432 222 D N -0.030 120.452 120.400 0.138 0.000 2.154 222 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 222 D C 2.163 178.570 176.300 0.179 0.000 1.003 222 D CA 1.436 55.517 54.000 0.134 0.000 0.849 222 D CB -0.156 40.692 40.800 0.080 0.000 0.942 222 D HN 0.368 nan 8.370 nan 0.000 0.446 223 E N -0.254 120.029 120.200 0.139 0.000 2.106 223 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 223 E C 2.137 178.817 176.600 0.134 0.000 0.984 223 E CA 0.999 57.475 56.400 0.126 0.000 0.806 223 E CB -0.259 29.498 29.700 0.094 0.000 0.750 223 E HN 0.321 nan 8.360 nan 0.000 0.458 224 T N 1.271 115.909 114.554 0.140 0.000 2.732 224 T HA -0.113 4.237 4.350 -0.000 0.000 0.261 224 T C 1.613 176.395 174.700 0.138 0.000 1.040 224 T CA 0.908 63.071 62.100 0.106 0.000 1.145 224 T CB -0.507 68.418 68.868 0.093 0.000 0.866 224 T HN 0.160 nan 8.240 nan 0.000 0.427 225 F N 1.985 121.990 119.950 0.093 0.000 2.126 225 F HA -0.066 4.461 4.527 0.000 0.000 0.299 225 F C 2.379 178.271 175.800 0.154 0.000 1.096 225 F CA 1.508 59.598 58.000 0.150 0.000 1.255 225 F CB -0.577 38.517 39.000 0.157 0.000 0.997 225 F HN 0.201 nan 8.300 nan 0.000 0.479 226 G N 0.209 109.233 108.800 0.374 0.000 2.422 226 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 226 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 226 G C 1.486 176.469 174.900 0.138 0.000 1.140 226 G CA 0.851 46.117 45.100 0.277 0.000 0.775 226 G HN 0.437 nan 8.290 nan 0.000 0.545 227 L N 0.817 122.093 121.223 0.087 0.000 1.976 227 L HA 0.074 4.414 4.340 -0.000 0.000 0.209 227 L C 2.675 179.492 176.870 -0.088 0.000 1.071 227 L CA 1.495 56.357 54.840 0.037 0.000 0.746 227 L CB -0.578 41.489 42.059 0.015 0.000 0.890 227 L HN 0.228 nan 8.230 nan 0.000 0.432 228 I N -0.016 120.444 120.570 -0.184 0.000 2.194 228 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 228 I C 2.225 178.151 176.117 -0.319 0.000 1.093 228 I CA 1.797 62.887 61.300 -0.349 0.000 1.355 228 I CB -0.538 37.182 38.000 -0.468 0.000 1.046 228 I HN 0.420 nan 8.210 nan 0.000 0.413 229 D N 0.285 120.589 120.400 -0.159 0.000 2.144 229 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 229 D C 2.128 178.482 176.300 0.091 0.000 0.978 229 D CA 1.432 55.482 54.000 0.084 0.000 0.833 229 D CB 0.030 40.961 40.800 0.219 0.000 0.961 229 D HN 0.183 nan 8.370 nan 0.000 0.470 230 T N -0.309 114.300 114.554 0.092 0.000 2.708 230 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 230 T C 1.928 176.728 174.700 0.168 0.000 1.037 230 T CA 1.674 63.863 62.100 0.149 0.000 1.146 230 T CB -0.484 68.514 68.868 0.217 0.000 0.865 230 T HN 0.235 nan 8.240 nan 0.000 0.435 231 A N 1.272 124.140 122.820 0.080 0.000 1.930 231 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 231 A C 2.186 179.761 177.584 -0.015 0.000 1.175 231 A CA 1.949 53.997 52.037 0.018 0.000 0.627 231 A CB -0.515 18.260 19.000 -0.376 0.000 0.815 231 A HN 0.496 nan 8.150 nan 0.000 0.443 232 E N 0.280 120.423 120.200 -0.095 0.000 2.107 232 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 232 E C 1.897 178.520 176.600 0.039 0.000 0.982 232 E CA 1.627 57.974 56.400 -0.088 0.000 0.809 232 E CB -0.166 29.391 29.700 -0.239 0.000 0.756 232 E HN 0.404 nan 8.360 nan 0.000 0.459 233 K N 0.346 120.797 120.400 0.086 0.000 2.020 233 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 233 K C 2.252 178.891 176.600 0.065 0.000 1.050 233 K CA 1.881 58.224 56.287 0.093 0.000 0.929 233 K CB -1.145 31.419 32.500 0.107 0.000 0.714 233 K HN 0.113 nan 8.250 nan 0.000 0.443 234 S N -0.495 115.255 115.700 0.083 0.000 2.378 234 S HA -0.268 4.202 4.470 -0.000 0.000 0.229 234 S C 1.936 176.547 174.600 0.019 0.000 1.052 234 S CA 1.934 60.177 58.200 0.072 0.000 1.084 234 S CB -0.799 62.491 63.200 0.150 0.000 0.950 234 S HN 0.524 nan 8.310 nan 0.000 0.440 235 A N 0.574 123.411 122.820 0.029 0.000 1.902 235 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 235 A C 2.147 179.714 177.584 -0.029 0.000 1.181 235 A CA 1.977 54.015 52.037 0.002 0.000 0.623 235 A CB -0.938 18.084 19.000 0.037 0.000 0.818 235 A HN 0.752 nan 8.150 nan 0.000 0.443 236 Q N -0.256 119.545 119.800 0.003 0.000 2.061 236 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 236 Q C 2.008 177.986 176.000 -0.037 0.000 0.984 236 Q CA 2.154 57.960 55.803 0.005 0.000 0.846 236 Q CB -0.251 28.512 28.738 0.042 0.000 0.902 236 Q HN 0.401 nan 8.270 nan 0.000 0.421 237 V N 1.234 121.122 119.914 -0.043 0.000 2.255 237 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 237 V C 2.414 178.409 176.094 -0.165 0.000 1.051 237 V CA 1.797 64.055 62.300 -0.070 0.000 1.018 237 V CB -0.606 31.191 31.823 -0.042 0.000 0.641 237 V HN 0.405 nan 8.190 nan 0.000 0.445 238 L N -0.507 120.561 121.223 -0.258 0.000 2.042 238 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 238 L C 2.493 178.955 176.870 -0.679 0.000 1.076 238 L CA 1.221 55.692 54.840 -0.616 0.000 0.749 238 L CB -0.862 40.795 42.059 -0.671 0.000 0.893 238 L HN 0.194 nan 8.230 nan 0.000 0.432 239 V N -0.001 119.726 119.914 -0.311 0.000 2.332 239 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 239 V C 2.557 178.599 176.094 -0.087 0.000 1.055 239 V CA 1.890 64.114 62.300 -0.127 0.000 1.038 239 V CB -0.514 31.298 31.823 -0.019 0.000 0.651 239 V HN 0.432 nan 8.190 nan 0.000 0.450 240 K N -0.559 119.784 120.400 -0.095 0.000 2.026 240 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 240 K C 2.067 178.640 176.600 -0.045 0.000 1.048 240 K CA 1.472 57.730 56.287 -0.048 0.000 0.929 240 K CB -0.415 32.061 32.500 -0.040 0.000 0.713 240 K HN 0.320 nan 8.250 nan 0.000 0.439 241 V N 0.812 120.658 119.914 -0.113 0.000 2.295 241 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 241 V C 2.008 178.147 176.094 0.075 0.000 1.049 241 V CA 1.681 63.946 62.300 -0.059 0.000 1.024 241 V CB -0.627 31.123 31.823 -0.121 0.000 0.648 241 V HN 0.330 nan 8.190 nan 0.000 0.447 242 Y N 0.084 120.382 120.300 -0.003 0.000 2.224 242 Y HA -0.221 4.329 4.550 0.000 0.000 0.289 242 Y C 2.827 178.726 175.900 -0.001 0.000 1.146 242 Y CA 0.910 59.007 58.100 -0.006 0.000 1.182 242 Y CB -0.320 38.133 38.460 -0.011 0.000 0.983 242 Y HN 0.212 nan 8.280 nan 0.000 0.524 243 S N -0.016 115.776 115.700 0.154 0.000 2.447 243 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 243 S C 1.578 176.214 174.600 0.060 0.000 1.006 243 S CA 0.989 59.241 58.200 0.087 0.000 0.957 243 S CB -0.206 63.026 63.200 0.052 0.000 0.773 243 S HN 0.427 nan 8.310 nan 0.000 0.507 244 M N -0.019 119.616 119.600 0.060 0.000 2.428 244 M HA 0.202 4.682 4.480 -0.000 0.000 0.239 244 M C 1.386 177.714 176.300 0.048 0.000 1.121 244 M CA 0.365 55.691 55.300 0.042 0.000 1.019 244 M CB 0.620 33.239 32.600 0.031 0.000 1.485 244 M HN 0.467 nan 8.290 nan 0.000 0.484 245 G N 0.238 109.078 108.800 0.066 0.000 2.192 245 G HA2 0.006 3.966 3.960 -0.000 0.000 0.193 245 G HA3 0.006 3.966 3.960 -0.000 0.000 0.193 245 G C 0.339 175.278 174.900 0.064 0.000 0.999 245 G CA -0.349 44.783 45.100 0.053 0.000 0.659 245 G HN 0.856 nan 8.290 nan 0.000 0.503 246 G N -0.842 108.025 108.800 0.112 0.000 2.541 246 G HA2 0.282 4.242 3.960 -0.000 0.000 0.686 246 G HA3 0.282 4.242 3.960 -0.000 0.000 0.686 246 G C -0.110 174.857 174.900 0.112 0.000 1.286 246 G CA -0.156 45.033 45.100 0.148 0.000 0.894 246 G HN 0.988 nan 8.290 nan 0.000 0.575 247 M N 0.479 120.153 119.600 0.123 0.000 2.246 247 M HA 0.259 4.739 4.480 -0.000 0.000 0.350 247 M C 1.300 177.631 176.300 0.052 0.000 1.406 247 M CA -0.010 55.338 55.300 0.081 0.000 1.089 247 M CB 1.021 33.673 32.600 0.086 0.000 1.782 247 M HN 0.500 nan 8.290 nan 0.000 0.457 248 K N 1.357 121.780 120.400 0.039 0.000 2.166 248 K HA 0.043 4.363 4.320 -0.000 0.000 0.201 248 K C 0.384 177.000 176.600 0.027 0.000 1.052 248 K CA 0.945 57.249 56.287 0.029 0.000 0.969 248 K CB 0.411 32.926 32.500 0.024 0.000 0.761 248 K HN 0.681 nan 8.250 nan 0.000 0.459 249 Q N -1.633 118.184 119.800 0.029 0.000 2.565 249 Q HA 0.504 4.844 4.340 -0.000 0.000 0.294 249 Q C -0.694 175.325 176.000 0.032 0.000 1.005 249 Q CA -0.750 55.069 55.803 0.028 0.000 0.771 249 Q CB 1.935 30.686 28.738 0.022 0.000 1.486 249 Q HN -0.045 nan 8.270 nan 0.000 0.422 250 T N -0.869 113.705 114.554 0.033 0.000 2.653 250 T HA 0.529 4.879 4.350 -0.000 0.000 0.306 250 T C -1.057 173.664 174.700 0.036 0.000 1.426 250 T CA -0.713 61.410 62.100 0.037 0.000 1.008 250 T CB 0.963 69.861 68.868 0.050 0.000 1.692 250 T HN 0.539 nan 8.240 nan 0.000 0.483 251 I N 3.204 123.799 120.570 0.041 0.000 2.556 251 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 251 I C 1.043 177.188 176.117 0.047 0.000 1.114 251 I CA -0.334 60.989 61.300 0.039 0.000 1.418 251 I CB 1.143 39.165 38.000 0.037 0.000 1.394 251 I HN 0.642 nan 8.210 nan 0.000 0.552 252 S N 6.080 121.803 115.700 0.037 0.000 2.672 252 S HA 0.324 4.794 4.470 -0.000 0.000 0.276 252 S C 1.073 175.701 174.600 0.047 0.000 1.207 252 S CA -0.732 57.492 58.200 0.040 0.000 1.002 252 S CB 1.823 65.041 63.200 0.030 0.000 0.998 252 S HN 0.763 nan 8.310 nan 0.000 0.542 253 R N 1.153 121.684 120.500 0.053 0.000 2.094 253 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 253 R C 2.258 178.583 176.300 0.042 0.000 1.137 253 R CA 2.247 58.384 56.100 0.062 0.000 0.943 253 R CB -0.657 29.679 30.300 0.060 0.000 0.850 253 R HN 0.965 nan 8.270 nan 0.000 0.433 254 E N -0.431 119.788 120.200 0.031 0.000 2.204 254 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 254 E C 1.293 177.900 176.600 0.012 0.000 0.989 254 E CA 0.989 57.401 56.400 0.020 0.000 0.824 254 E CB -0.014 29.697 29.700 0.017 0.000 0.756 254 E HN 0.342 nan 8.360 nan 0.000 0.477 255 E N 1.138 121.346 120.200 0.014 0.000 2.107 255 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 255 E C 2.252 178.846 176.600 -0.011 0.000 0.982 255 E CA 0.580 56.984 56.400 0.006 0.000 0.809 255 E CB -0.223 29.483 29.700 0.010 0.000 0.756 255 E HN 0.383 nan 8.360 nan 0.000 0.459 256 L N 0.321 121.539 121.223 -0.009 0.000 2.093 256 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 256 L C 2.400 179.221 176.870 -0.082 0.000 1.085 256 L CA 0.748 55.553 54.840 -0.058 0.000 0.755 256 L CB -0.380 41.678 42.059 -0.001 0.000 0.904 256 L HN 0.089 nan 8.230 nan 0.000 0.435 257 I N 0.020 120.572 120.570 -0.030 0.000 2.163 257 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 257 I C 2.805 178.905 176.117 -0.027 0.000 1.085 257 I CA 1.379 62.663 61.300 -0.026 0.000 1.347 257 I CB -0.517 37.484 38.000 0.001 0.000 1.044 257 I HN 0.205 nan 8.210 nan 0.000 0.408 258 A N 0.516 123.327 122.820 -0.014 0.000 1.933 258 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 258 A C 2.250 179.840 177.584 0.010 0.000 1.175 258 A CA 1.367 53.402 52.037 -0.004 0.000 0.628 258 A CB -0.757 18.243 19.000 0.001 0.000 0.814 258 A HN 0.371 nan 8.150 nan 0.000 0.444 259 L N 0.163 121.386 121.223 0.001 0.000 1.989 259 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 259 L C 2.465 179.370 176.870 0.059 0.000 1.071 259 L CA 2.429 57.293 54.840 0.039 0.000 0.749 259 L CB -1.054 40.961 42.059 -0.072 0.000 0.890 259 L HN 0.319 nan 8.230 nan 0.000 0.431 260 G N -1.143 107.624 108.800 -0.056 0.000 2.418 260 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 260 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 260 G C 1.694 176.598 174.900 0.007 0.000 1.158 260 G CA 0.917 45.981 45.100 -0.060 0.000 0.771 260 G HN 0.407 nan 8.290 nan 0.000 0.545 261 K N -0.086 120.313 120.400 -0.002 0.000 2.002 261 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 261 K C 2.577 179.164 176.600 -0.022 0.000 1.048 261 K CA 1.308 57.590 56.287 -0.009 0.000 0.930 261 K CB -0.143 32.348 32.500 -0.016 0.000 0.714 261 K HN 0.147 nan 8.250 nan 0.000 0.438 262 R N 0.730 121.216 120.500 -0.023 0.000 2.091 262 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 262 R C 1.558 177.691 176.300 -0.278 0.000 1.136 262 R CA 1.647 57.660 56.100 -0.146 0.000 0.959 262 R CB -0.464 29.739 30.300 -0.162 0.000 0.856 262 R HN 0.109 nan 8.270 nan 0.000 0.437 263 F N -0.258 119.654 119.950 -0.065 0.000 2.797 263 F HA 0.306 4.833 4.527 -0.000 0.000 0.302 263 F C 1.415 177.182 175.800 -0.054 0.000 1.130 263 F CA 0.716 58.679 58.000 -0.061 0.000 1.387 263 F CB 0.392 39.344 39.000 -0.080 0.000 1.107 263 F HN 0.340 nan 8.300 nan 0.000 0.577 264 G N 1.303 110.133 108.800 0.050 0.000 2.198 264 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.257 264 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.257 264 G C -0.127 174.789 174.900 0.028 0.000 1.042 264 G CA 0.207 45.319 45.100 0.020 0.000 0.791 264 G HN 0.518 nan 8.290 nan 0.000 0.502 265 V N -2.579 117.349 119.914 0.024 0.000 2.864 265 V HA 0.965 5.085 4.120 -0.000 0.000 0.314 265 V C 0.298 176.382 176.094 -0.017 0.000 1.073 265 V CA -0.146 62.154 62.300 0.001 0.000 0.956 265 V CB 2.089 33.898 31.823 -0.023 0.000 1.023 265 V HN 1.259 nan 8.190 nan 0.000 0.435 266 T N 1.493 116.044 114.554 -0.005 0.000 2.781 266 T HA 0.670 5.020 4.350 -0.000 0.000 0.305 266 T C -2.410 172.301 174.700 0.018 0.000 1.001 266 T CA -1.644 60.458 62.100 0.003 0.000 0.950 266 T CB 0.787 69.665 68.868 0.018 0.000 0.955 266 T HN 0.742 nan 8.240 nan 0.000 0.471 267 P HA 0.263 nan 4.420 nan 0.000 0.275 267 P C -0.012 177.437 177.300 0.249 0.000 1.228 267 P CA -0.979 62.153 63.100 0.053 0.000 0.786 267 P CB 0.409 31.993 31.700 -0.193 0.000 0.927 268 L N 2.384 123.867 121.223 0.433 0.000 2.700 268 L HA -0.035 4.305 4.340 -0.000 0.000 0.276 268 L C 1.449 178.477 176.870 0.263 0.000 1.200 268 L CA 0.572 55.596 54.840 0.307 0.000 0.951 268 L CB -0.558 41.666 42.059 0.275 0.000 1.226 268 L HN 0.576 nan 8.230 nan 0.000 0.489 269 A N 3.369 126.284 122.820 0.158 0.000 1.877 269 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 269 A C 2.206 179.856 177.584 0.110 0.000 1.186 269 A CA 1.929 54.042 52.037 0.126 0.000 0.620 269 A CB -0.973 18.077 19.000 0.083 0.000 0.822 269 A HN 1.005 nan 8.150 nan 0.000 0.443 270 S N 0.320 116.070 115.700 0.083 0.000 2.387 270 S HA -0.097 4.373 4.470 -0.000 0.000 0.230 270 S C 1.976 176.602 174.600 0.043 0.000 1.035 270 S CA 1.588 59.820 58.200 0.054 0.000 1.014 270 S CB -0.694 62.529 63.200 0.039 0.000 0.836 270 S HN 0.977 nan 8.310 nan 0.000 0.466 271 A N 1.286 124.129 122.820 0.038 0.000 1.970 271 A HA 0.361 4.681 4.320 -0.000 0.000 0.216 271 A C 2.240 179.888 177.584 0.105 0.000 1.170 271 A CA 0.699 52.708 52.037 -0.048 0.000 0.645 271 A CB -0.585 18.164 19.000 -0.418 0.000 0.816 271 A HN 0.509 nan 8.150 nan 0.000 0.447 272 L N -0.803 120.558 121.223 0.230 0.000 2.156 272 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 272 L C 2.841 179.791 176.870 0.132 0.000 1.095 272 L CA 0.911 55.895 54.840 0.239 0.000 0.770 272 L CB -0.307 41.877 42.059 0.208 0.000 0.914 272 L HN 0.438 nan 8.230 nan 0.000 0.439 273 A N -0.565 122.312 122.820 0.095 0.000 2.168 273 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 273 A C 1.013 178.627 177.584 0.050 0.000 1.152 273 A CA 0.435 52.510 52.037 0.064 0.000 0.716 273 A CB -0.284 18.747 19.000 0.051 0.000 0.794 273 A HN 0.179 nan 8.150 nan 0.000 0.465 274 L N 0.000 121.254 121.223 0.052 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.861 54.840 0.036 0.000 0.813 274 L CB 0.000 42.073 42.059 0.023 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502