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 3k4f_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.281 177.300 -0.032 0.000 1.155 10 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 10 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 11 Q N 0.040 119.824 119.800 -0.027 0.000 2.096 11 Q HA -0.074 4.269 4.340 0.004 0.000 0.204 11 Q C 0.065 176.045 176.000 -0.033 0.000 0.982 11 Q CA 1.667 57.453 55.803 -0.027 0.000 0.850 11 Q CB -0.212 28.513 28.738 -0.022 0.000 0.901 11 Q HN 0.416 nan 8.270 nan 0.000 0.422 12 D N -0.156 120.223 120.400 -0.035 0.000 2.425 12 D HA -0.047 4.595 4.640 0.004 0.000 0.247 12 D C 0.947 177.214 176.300 -0.056 0.000 1.147 12 D CA -0.019 53.956 54.000 -0.042 0.000 0.879 12 D CB 1.102 41.879 40.800 -0.038 0.000 1.179 12 D HN 0.128 nan 8.370 nan 0.000 0.456 13 L N 3.700 124.884 121.223 -0.065 0.000 2.042 13 L HA -0.242 4.101 4.340 0.004 0.000 0.210 13 L C 2.248 179.040 176.870 -0.130 0.000 1.076 13 L CA 1.969 56.756 54.840 -0.089 0.000 0.749 13 L CB -0.755 41.253 42.059 -0.084 0.000 0.893 13 L HN 0.506 nan 8.230 nan 0.000 0.432 14 S N -1.517 114.115 115.700 -0.113 0.000 2.370 14 S HA -0.194 4.279 4.470 0.004 0.000 0.226 14 S C 1.853 176.392 174.600 -0.101 0.000 1.033 14 S CA 1.227 59.353 58.200 -0.122 0.000 1.011 14 S CB -0.655 62.519 63.200 -0.044 0.000 0.852 14 S HN 0.539 nan 8.310 nan 0.000 0.457 15 E N 1.798 121.958 120.200 -0.067 0.000 2.107 15 E HA 0.099 4.451 4.350 0.004 0.000 0.191 15 E C 2.459 179.020 176.600 -0.064 0.000 0.982 15 E CA 1.063 57.433 56.400 -0.050 0.000 0.809 15 E CB -0.665 29.014 29.700 -0.035 0.000 0.756 15 E HN 0.672 nan 8.360 nan 0.000 0.459 16 A N 1.066 123.839 122.820 -0.078 0.000 1.933 16 A HA -0.118 4.204 4.320 0.004 0.000 0.218 16 A C 2.341 179.864 177.584 -0.102 0.000 1.175 16 A CA 0.958 52.949 52.037 -0.078 0.000 0.628 16 A CB -0.601 18.357 19.000 -0.071 0.000 0.814 16 A HN 0.164 nan 8.150 nan 0.000 0.444 17 L N -0.932 120.194 121.223 -0.161 0.000 2.093 17 L HA -0.134 4.208 4.340 0.004 0.000 0.208 17 L C 2.584 179.382 176.870 -0.120 0.000 1.085 17 L CA 1.735 56.448 54.840 -0.213 0.000 0.755 17 L CB -0.338 41.401 42.059 -0.533 0.000 0.904 17 L HN 0.399 nan 8.230 nan 0.000 0.435 18 K N 0.285 120.638 120.400 -0.079 0.000 2.057 18 K HA -0.251 4.072 4.320 0.004 0.000 0.206 18 K C 2.102 178.667 176.600 -0.057 0.000 1.050 18 K CA 1.632 57.913 56.287 -0.011 0.000 0.935 18 K CB 0.101 32.609 32.500 0.014 0.000 0.715 18 K HN 0.110 nan 8.250 nan 0.000 0.439 19 E N 0.412 120.577 120.200 -0.058 0.000 2.072 19 E HA -0.127 4.225 4.350 0.004 0.000 0.191 19 E C 1.569 178.125 176.600 -0.073 0.000 0.985 19 E CA 1.549 57.916 56.400 -0.056 0.000 0.801 19 E CB -0.196 29.478 29.700 -0.045 0.000 0.750 19 E HN 0.357 nan 8.360 nan 0.000 0.452 20 A N -0.247 122.522 122.820 -0.086 0.000 1.968 20 A HA -0.082 4.240 4.320 0.004 0.000 0.217 20 A C 2.247 179.743 177.584 -0.147 0.000 1.169 20 A CA 1.853 53.833 52.037 -0.094 0.000 0.638 20 A CB -0.758 18.193 19.000 -0.081 0.000 0.812 20 A HN 0.428 nan 8.150 nan 0.000 0.446 21 T N -3.643 110.778 114.554 -0.222 0.000 3.145 21 T HA 0.247 4.599 4.350 0.004 0.000 0.255 21 T C 1.323 175.798 174.700 -0.375 0.000 1.039 21 T CA 0.461 62.285 62.100 -0.460 0.000 0.928 21 T CB 0.206 68.540 68.868 -0.890 0.000 1.029 21 T HN 0.390 nan 8.240 nan 0.000 0.554 22 K N 1.531 121.825 120.400 -0.177 0.000 2.032 22 K HA -0.142 4.180 4.320 0.004 0.000 0.209 22 K C 2.323 178.910 176.600 -0.022 0.000 1.048 22 K CA 1.732 57.975 56.287 -0.074 0.000 0.927 22 K CB -0.064 32.410 32.500 -0.044 0.000 0.712 22 K HN 0.543 nan 8.250 nan 0.000 0.441 23 E N 0.024 120.196 120.200 -0.047 0.000 2.047 23 E HA -0.151 4.201 4.350 0.004 0.000 0.191 23 E C 1.806 178.403 176.600 -0.005 0.000 0.987 23 E CA 1.430 57.820 56.400 -0.017 0.000 0.799 23 E CB 0.163 29.849 29.700 -0.023 0.000 0.752 23 E HN 0.255 nan 8.360 nan 0.000 0.449 24 V N -1.080 118.805 119.914 -0.047 0.000 2.626 24 V HA -0.188 3.935 4.120 0.004 0.000 0.252 24 V C 2.413 178.588 176.094 0.134 0.000 1.067 24 V CA 2.040 64.348 62.300 0.013 0.000 1.081 24 V CB -0.867 30.951 31.823 -0.009 0.000 0.686 24 V HN 0.371 nan 8.190 nan 0.000 0.468 25 H N 1.239 120.294 119.070 -0.024 0.000 2.389 25 H HA -0.121 4.436 4.556 0.003 0.000 0.299 25 H C 2.277 177.671 175.328 0.110 0.000 1.081 25 H CA 2.072 58.220 56.048 0.167 0.000 1.345 25 H CB 0.031 29.859 29.762 0.111 0.000 1.393 25 H HN 0.515 nan 8.280 nan 0.000 0.520 26 T N 0.776 115.371 114.554 0.069 0.000 2.788 26 T HA -0.149 4.204 4.350 0.004 0.000 0.268 26 T C 2.017 176.712 174.700 -0.008 0.000 1.044 26 T CA 1.120 63.227 62.100 0.011 0.000 1.139 26 T CB -0.169 68.720 68.868 0.035 0.000 0.867 26 T HN 0.439 nan 8.240 nan 0.000 0.454 27 Q N 0.384 120.196 119.800 0.020 0.000 2.096 27 Q HA -0.096 4.246 4.340 0.004 0.000 0.204 27 Q C 2.723 178.729 176.000 0.010 0.000 0.982 27 Q CA 1.489 57.307 55.803 0.025 0.000 0.850 27 Q CB -0.308 28.459 28.738 0.048 0.000 0.901 27 Q HN 0.588 nan 8.270 nan 0.000 0.422 28 A N 1.068 123.887 122.820 -0.001 0.000 1.902 28 A HA -0.227 4.095 4.320 0.004 0.000 0.217 28 A C 1.762 179.274 177.584 -0.119 0.000 1.181 28 A CA 1.519 53.520 52.037 -0.059 0.000 0.623 28 A CB -0.420 18.543 19.000 -0.062 0.000 0.818 28 A HN 0.370 nan 8.150 nan 0.000 0.443 29 E N -0.630 119.480 120.200 -0.149 0.000 2.110 29 E HA -0.214 4.138 4.350 0.004 0.000 0.193 29 E C 1.705 178.276 176.600 -0.048 0.000 0.988 29 E CA 1.298 57.629 56.400 -0.116 0.000 0.804 29 E CB -0.202 29.430 29.700 -0.114 0.000 0.745 29 E HN 0.677 nan 8.360 nan 0.000 0.458 30 N N 0.433 119.117 118.700 -0.027 0.000 2.463 30 N HA -0.001 4.742 4.740 0.004 0.000 0.181 30 N C -0.207 175.312 175.510 0.015 0.000 1.078 30 N CA 0.318 53.368 53.050 -0.001 0.000 0.902 30 N CB 0.160 38.651 38.487 0.007 0.000 0.970 30 N HN 0.063 nan 8.380 nan 0.000 0.451 31 A N 0.593 123.422 122.820 0.015 0.000 2.540 31 A HA -0.001 4.322 4.320 0.004 0.000 0.239 31 A C 1.151 178.785 177.584 0.082 0.000 1.061 31 A CA -0.023 52.046 52.037 0.053 0.000 0.758 31 A CB 0.075 19.105 19.000 0.050 0.000 0.991 31 A HN 0.480 nan 8.150 nan 0.000 0.502 32 E N 1.204 121.471 120.200 0.112 0.000 2.058 32 E HA -0.218 4.134 4.350 0.004 0.000 0.194 32 E C 1.347 178.037 176.600 0.150 0.000 0.997 32 E CA 1.660 58.127 56.400 0.112 0.000 0.801 32 E CB -0.191 29.576 29.700 0.111 0.000 0.746 32 E HN 0.852 nan 8.360 nan 0.000 0.450 33 F N 0.916 120.926 119.950 0.100 0.000 2.171 33 F HA -0.208 4.321 4.527 0.003 0.000 0.300 33 F C 2.193 178.066 175.800 0.122 0.000 1.090 33 F CA 1.201 59.292 58.000 0.151 0.000 1.293 33 F CB 0.067 39.235 39.000 0.281 0.000 1.013 33 F HN -0.029 nan 8.300 nan 0.000 0.486 34 M N -0.220 119.500 119.600 0.200 0.000 2.175 34 M HA -0.128 4.354 4.480 0.004 0.000 0.264 34 M C 2.231 178.563 176.300 0.054 0.000 1.063 34 M CA 1.447 56.790 55.300 0.071 0.000 1.119 34 M CB -1.198 31.369 32.600 -0.054 0.000 1.377 34 M HN 0.136 nan 8.290 nan 0.000 0.415 35 R N 0.489 121.009 120.500 0.033 0.000 2.083 35 R HA -0.131 4.211 4.340 0.004 0.000 0.237 35 R C 1.955 178.248 176.300 -0.010 0.000 1.137 35 R CA 1.818 57.926 56.100 0.014 0.000 0.951 35 R CB -0.444 29.863 30.300 0.013 0.000 0.851 35 R HN 0.565 nan 8.270 nan 0.000 0.434 36 N N -0.277 118.395 118.700 -0.045 0.000 2.106 36 N HA -0.170 4.572 4.740 0.004 0.000 0.188 36 N C 1.623 177.058 175.510 -0.125 0.000 1.029 36 N CA 1.005 53.991 53.050 -0.106 0.000 0.848 36 N CB -0.197 38.191 38.487 -0.166 0.000 1.007 36 N HN 0.070 nan 8.380 nan 0.000 0.423 37 F N 2.064 121.837 119.950 -0.294 0.000 2.095 37 F HA -0.196 4.331 4.527 0.001 0.000 0.298 37 F C 2.592 178.335 175.800 -0.095 0.000 1.104 37 F CA 1.442 59.313 58.000 -0.215 0.000 1.232 37 F CB -0.142 38.763 39.000 -0.159 0.000 0.987 37 F HN 0.008 nan 8.300 nan 0.000 0.475 38 Q N -0.081 119.785 119.800 0.110 0.000 2.291 38 Q HA -0.159 4.183 4.340 0.004 0.000 0.206 38 Q C 1.127 177.091 176.000 -0.059 0.000 0.976 38 Q CA 1.076 56.910 55.803 0.051 0.000 0.875 38 Q CB 0.078 28.859 28.738 0.072 0.000 0.927 38 Q HN 0.143 nan 8.270 nan 0.000 0.450 39 K N -1.155 119.190 120.400 -0.091 0.000 2.397 39 K HA 0.166 4.488 4.320 0.004 0.000 0.202 39 K C 0.436 176.943 176.600 -0.154 0.000 1.022 39 K CA 0.609 56.835 56.287 -0.101 0.000 1.141 39 K CB 0.889 33.347 32.500 -0.069 0.000 0.857 39 K HN 0.292 nan 8.250 nan 0.000 0.514 40 G N 2.203 110.850 108.800 -0.254 0.000 2.198 40 G HA2 -0.254 3.708 3.960 0.004 0.000 0.260 40 G HA3 -0.254 3.708 3.960 0.004 0.000 0.260 40 G C 0.463 175.220 174.900 -0.239 0.000 1.025 40 G CA 0.133 45.046 45.100 -0.312 0.000 0.769 40 G HN 0.254 nan 8.290 nan 0.000 0.507 41 Q N -0.825 118.847 119.800 -0.213 0.000 2.280 41 Q HA 0.256 4.599 4.340 0.004 0.000 0.202 41 Q C 1.282 177.195 176.000 -0.145 0.000 0.903 41 Q CA 0.050 55.764 55.803 -0.150 0.000 0.948 41 Q CB 0.679 29.346 28.738 -0.117 0.000 1.058 41 Q HN 0.615 nan 8.270 nan 0.000 0.493 42 V N 2.342 122.149 119.914 -0.178 0.000 2.614 42 V HA 0.165 4.288 4.120 0.004 0.000 0.291 42 V C 0.334 176.421 176.094 -0.012 0.000 1.049 42 V CA 0.119 62.379 62.300 -0.067 0.000 1.038 42 V CB 1.141 33.012 31.823 0.081 0.000 0.980 42 V HN 0.428 nan 8.190 nan 0.000 0.481 43 T N 4.015 118.603 114.554 0.056 0.000 2.912 43 T HA 0.433 4.786 4.350 0.004 0.000 0.280 43 T C 1.131 175.892 174.700 0.100 0.000 0.989 43 T CA -0.589 61.547 62.100 0.060 0.000 0.995 43 T CB 1.114 70.017 68.868 0.057 0.000 1.077 43 T HN 0.649 nan 8.240 nan 0.000 0.531 44 R N 0.263 120.812 120.500 0.081 0.000 2.091 44 R HA -0.101 4.242 4.340 0.004 0.000 0.238 44 R C 1.763 178.084 176.300 0.035 0.000 1.136 44 R CA 1.827 57.973 56.100 0.077 0.000 0.959 44 R CB -0.399 29.998 30.300 0.161 0.000 0.856 44 R HN 0.689 nan 8.270 nan 0.000 0.437 45 D N -0.376 120.056 120.400 0.054 0.000 2.117 45 D HA -0.104 4.538 4.640 0.004 0.000 0.197 45 D C 1.877 178.226 176.300 0.081 0.000 0.987 45 D CA 1.513 55.538 54.000 0.041 0.000 0.829 45 D CB -0.469 40.366 40.800 0.058 0.000 0.961 45 D HN 0.380 nan 8.370 nan 0.000 0.460 46 G N 0.006 108.901 108.800 0.158 0.000 2.418 46 G HA2 -0.265 3.697 3.960 0.004 0.000 0.217 46 G HA3 -0.265 3.697 3.960 0.004 0.000 0.217 46 G C 1.490 176.581 174.900 0.319 0.000 1.158 46 G CA 0.183 45.460 45.100 0.296 0.000 0.771 46 G HN 0.221 nan 8.290 nan 0.000 0.545 47 F N 1.348 121.355 119.950 0.096 0.000 2.146 47 F HA 0.129 4.658 4.527 0.002 0.000 0.298 47 F C 2.679 178.340 175.800 -0.231 0.000 1.096 47 F CA 1.440 59.435 58.000 -0.008 0.000 1.275 47 F CB -0.002 38.913 39.000 -0.142 0.000 1.008 47 F HN 0.017 nan 8.300 nan 0.000 0.480 48 K N 0.161 120.416 120.400 -0.241 0.000 2.057 48 K HA -0.186 4.136 4.320 0.004 0.000 0.207 48 K C 2.191 178.778 176.600 -0.022 0.000 1.049 48 K CA 1.523 57.661 56.287 -0.248 0.000 0.931 48 K CB -0.459 31.872 32.500 -0.283 0.000 0.714 48 K HN 0.338 nan 8.250 nan 0.000 0.440 49 L N 0.716 121.926 121.223 -0.022 0.000 2.046 49 L HA -0.207 4.136 4.340 0.004 0.000 0.208 49 L C 2.164 178.919 176.870 -0.191 0.000 1.077 49 L CA 1.128 55.946 54.840 -0.037 0.000 0.747 49 L CB -0.138 41.891 42.059 -0.050 0.000 0.896 49 L HN 0.048 nan 8.230 nan 0.000 0.432 50 V N -0.635 119.096 119.914 -0.304 0.000 2.307 50 V HA -0.302 3.820 4.120 0.004 0.000 0.245 50 V C 2.556 178.405 176.094 -0.408 0.000 1.045 50 V CA 1.397 63.441 62.300 -0.426 0.000 1.024 50 V CB -0.396 31.201 31.823 -0.377 0.000 0.651 50 V HN 0.365 nan 8.190 nan 0.000 0.449 51 M N 0.114 119.431 119.600 -0.472 0.000 2.108 51 M HA -0.159 4.323 4.480 0.004 0.000 0.261 51 M C 2.399 178.561 176.300 -0.229 0.000 1.066 51 M CA 2.253 57.301 55.300 -0.420 0.000 1.107 51 M CB -1.587 30.772 32.600 -0.402 0.000 1.356 51 M HN 0.415 nan 8.290 nan 0.000 0.406 52 A N -0.118 122.633 122.820 -0.115 0.000 1.902 52 A HA -0.125 4.198 4.320 0.004 0.000 0.217 52 A C 2.501 180.111 177.584 0.043 0.000 1.181 52 A CA 2.185 54.192 52.037 -0.050 0.000 0.623 52 A CB -0.832 18.162 19.000 -0.010 0.000 0.818 52 A HN 0.501 nan 8.150 nan 0.000 0.443 53 S N 0.139 115.810 115.700 -0.049 0.000 2.353 53 S HA -0.140 4.333 4.470 0.004 0.000 0.222 53 S C 1.840 176.355 174.600 -0.141 0.000 1.035 53 S CA 1.609 59.763 58.200 -0.076 0.000 1.025 53 S CB -0.567 62.468 63.200 -0.275 0.000 0.902 53 S HN 0.491 nan 8.310 nan 0.000 0.440 54 L N 0.023 121.101 121.223 -0.242 0.000 2.079 54 L HA -0.159 4.183 4.340 0.004 0.000 0.210 54 L C 2.388 179.180 176.870 -0.129 0.000 1.081 54 L CA 1.608 56.286 54.840 -0.270 0.000 0.752 54 L CB -0.655 41.107 42.059 -0.496 0.000 0.896 54 L HN 0.342 nan 8.230 nan 0.000 0.433 55 Y N 0.523 120.677 120.300 -0.244 0.000 2.097 55 Y HA -0.339 4.213 4.550 0.003 0.000 0.282 55 Y C 2.625 178.426 175.900 -0.165 0.000 1.152 55 Y CA 2.021 59.998 58.100 -0.205 0.000 1.136 55 Y CB -0.556 37.738 38.460 -0.278 0.000 0.975 55 Y HN 0.174 nan 8.280 nan 0.000 0.498 56 H N -0.421 118.531 119.070 -0.197 0.000 2.352 56 H HA -0.164 4.394 4.556 0.004 0.000 0.299 56 H C 2.244 177.379 175.328 -0.322 0.000 1.097 56 H CA 2.220 58.101 56.048 -0.279 0.000 1.311 56 H CB -0.257 29.492 29.762 -0.022 0.000 1.377 56 H HN 0.366 nan 8.280 nan 0.000 0.504 57 I N -0.501 119.913 120.570 -0.260 0.000 2.179 57 I HA -0.304 3.868 4.170 0.004 0.000 0.242 57 I C 1.606 177.435 176.117 -0.481 0.000 1.088 57 I CA 1.282 62.260 61.300 -0.537 0.000 1.357 57 I CB -0.241 37.220 38.000 -0.898 0.000 1.051 57 I HN 0.251 nan 8.210 nan 0.000 0.409 58 Y N -0.000 120.099 120.300 -0.334 0.000 2.314 58 Y HA -0.140 4.412 4.550 0.004 0.000 0.293 58 Y C 2.449 178.217 175.900 -0.221 0.000 1.129 58 Y CA 0.907 58.863 58.100 -0.241 0.000 1.201 58 Y CB -0.556 37.806 38.460 -0.163 0.000 0.999 58 Y HN -0.094 nan 8.280 nan 0.000 0.541 59 V N -0.388 119.404 119.914 -0.204 0.000 2.287 59 V HA -0.365 3.757 4.120 0.004 0.000 0.248 59 V C 2.481 178.498 176.094 -0.128 0.000 1.053 59 V CA 1.896 64.064 62.300 -0.220 0.000 1.027 59 V CB -1.294 30.266 31.823 -0.439 0.000 0.646 59 V HN 0.451 nan 8.190 nan 0.000 0.447 60 A N -0.353 122.344 122.820 -0.205 0.000 1.877 60 A HA -0.186 4.137 4.320 0.004 0.000 0.216 60 A C 2.156 179.546 177.584 -0.325 0.000 1.186 60 A CA 2.110 53.928 52.037 -0.364 0.000 0.620 60 A CB -0.626 18.040 19.000 -0.556 0.000 0.822 60 A HN 0.452 nan 8.150 nan 0.000 0.443 61 L N 0.172 121.242 121.223 -0.256 0.000 1.994 61 L HA -0.151 4.191 4.340 0.004 0.000 0.208 61 L C 2.094 178.953 176.870 -0.019 0.000 1.071 61 L CA 2.571 57.312 54.840 -0.164 0.000 0.745 61 L CB -0.693 41.243 42.059 -0.205 0.000 0.892 61 L HN 0.521 nan 8.230 nan 0.000 0.431 62 E N -0.899 119.349 120.200 0.081 0.000 2.347 62 E HA -0.212 4.140 4.350 0.004 0.000 0.196 62 E C 1.912 178.574 176.600 0.104 0.000 1.008 62 E CA 0.786 57.294 56.400 0.178 0.000 0.852 62 E CB 0.018 29.876 29.700 0.263 0.000 0.783 62 E HN 0.653 nan 8.360 nan 0.000 0.505 63 E N 1.037 121.265 120.200 0.046 0.000 2.046 63 E HA -0.183 4.170 4.350 0.004 0.000 0.190 63 E C 1.690 178.306 176.600 0.025 0.000 0.982 63 E CA 0.782 57.212 56.400 0.051 0.000 0.800 63 E CB 0.281 30.035 29.700 0.090 0.000 0.756 63 E HN 0.085 nan 8.360 nan 0.000 0.449 64 E N 0.550 120.739 120.200 -0.019 0.000 2.152 64 E HA -0.129 4.224 4.350 0.004 0.000 0.192 64 E C 2.194 178.711 176.600 -0.139 0.000 0.983 64 E CA 0.568 56.930 56.400 -0.063 0.000 0.818 64 E CB -0.117 29.522 29.700 -0.103 0.000 0.758 64 E HN 0.444 nan 8.360 nan 0.000 0.467 65 I N 1.404 121.894 120.570 -0.134 0.000 2.179 65 I HA -0.238 3.934 4.170 0.004 0.000 0.242 65 I C 2.219 178.282 176.117 -0.090 0.000 1.088 65 I CA 1.074 62.250 61.300 -0.207 0.000 1.357 65 I CB -0.142 37.906 38.000 0.080 0.000 1.051 65 I HN -0.017 nan 8.210 nan 0.000 0.409 66 E N 0.441 120.650 120.200 0.015 0.000 2.153 66 E HA -0.225 4.128 4.350 0.004 0.000 0.194 66 E C 2.147 178.710 176.600 -0.062 0.000 0.988 66 E CA 0.851 57.251 56.400 0.000 0.000 0.811 66 E CB -0.334 29.401 29.700 0.057 0.000 0.746 66 E HN 0.429 nan 8.360 nan 0.000 0.466 67 R N 0.653 121.119 120.500 -0.057 0.000 2.115 67 R HA -0.041 4.301 4.340 0.004 0.000 0.226 67 R C 0.575 176.828 176.300 -0.079 0.000 1.100 67 R CA 1.212 57.279 56.100 -0.055 0.000 0.980 67 R CB 0.067 30.347 30.300 -0.033 0.000 0.875 67 R HN 0.088 nan 8.270 nan 0.000 0.445 68 N N -0.021 118.607 118.700 -0.120 0.000 2.234 68 N HA 0.008 4.750 4.740 0.004 0.000 0.227 68 N C 0.567 176.021 175.510 -0.093 0.000 1.151 68 N CA -0.213 52.776 53.050 -0.102 0.000 0.865 68 N CB 0.813 39.230 38.487 -0.116 0.000 1.066 68 N HN 0.237 nan 8.380 nan 0.000 0.515 69 K N 0.698 120.978 120.400 -0.201 0.000 2.211 69 K HA -0.038 4.285 4.320 0.004 0.000 0.203 69 K C 0.843 177.286 176.600 -0.262 0.000 1.050 69 K CA 1.070 57.118 56.287 -0.399 0.000 0.945 69 K CB 0.154 32.058 32.500 -0.992 0.000 0.732 69 K HN 0.151 nan 8.250 nan 0.000 0.451 70 E N 1.330 121.440 120.200 -0.150 0.000 2.190 70 E HA -0.008 4.344 4.350 0.004 0.000 0.191 70 E C 0.536 177.119 176.600 -0.029 0.000 0.978 70 E CA 0.195 56.545 56.400 -0.083 0.000 0.839 70 E CB 0.061 29.722 29.700 -0.064 0.000 0.787 70 E HN 0.225 nan 8.360 nan 0.000 0.473 71 S N 2.061 117.758 115.700 -0.004 0.000 2.552 71 S HA 0.020 4.492 4.470 0.004 0.000 0.289 71 S C -1.758 172.869 174.600 0.046 0.000 1.304 71 S CA -1.228 56.987 58.200 0.025 0.000 1.063 71 S CB 0.886 64.111 63.200 0.040 0.000 0.848 71 S HN -0.199 nan 8.310 nan 0.000 0.499 72 P HA -0.076 nan 4.420 nan 0.000 0.223 72 P C 1.244 178.567 177.300 0.039 0.000 1.144 72 P CA 0.750 63.864 63.100 0.022 0.000 0.783 72 P CB -0.196 31.511 31.700 0.012 0.000 0.771 73 V N -6.002 113.957 119.914 0.074 0.000 3.041 73 V HA 0.035 4.157 4.120 0.004 0.000 0.260 73 V C 1.578 177.782 176.094 0.184 0.000 1.105 73 V CA 1.324 63.687 62.300 0.105 0.000 1.125 73 V CB -1.136 30.753 31.823 0.110 0.000 0.730 73 V HN -0.002 nan 8.190 nan 0.000 0.479 74 F N 0.059 120.022 119.950 0.022 0.000 2.815 74 F HA 0.631 5.160 4.527 0.004 0.000 0.328 74 F C 2.286 178.108 175.800 0.037 0.000 0.982 74 F CA 0.418 58.448 58.000 0.050 0.000 1.154 74 F CB 0.137 39.182 39.000 0.076 0.000 0.980 74 F HN 0.084 nan 8.300 nan 0.000 0.603 75 A N 1.552 124.437 122.820 0.108 0.000 1.940 75 A HA -0.212 4.111 4.320 0.004 0.000 0.221 75 A C -0.480 177.059 177.584 -0.075 0.000 1.190 75 A CA 2.473 54.528 52.037 0.029 0.000 0.647 75 A CB -2.137 16.862 19.000 -0.000 0.000 0.821 75 A HN 0.364 nan 8.150 nan 0.000 0.457 76 P HA -0.063 nan 4.420 nan 0.000 0.220 76 P C 1.093 178.212 177.300 -0.302 0.000 1.148 76 P CA 1.562 64.547 63.100 -0.193 0.000 0.803 76 P CB -0.144 31.466 31.700 -0.150 0.000 0.782 77 V N -5.720 113.940 119.914 -0.423 0.000 3.342 77 V HA 0.200 4.322 4.120 0.004 0.000 0.322 77 V C 0.205 176.156 176.094 -0.240 0.000 1.370 77 V CA -0.634 61.379 62.300 -0.478 0.000 1.170 77 V CB -1.738 29.619 31.823 -0.777 0.000 1.101 77 V HN -0.067 nan 8.190 nan 0.000 0.442 78 Y N 2.000 122.072 120.300 -0.380 0.000 2.585 78 Y HA 0.589 5.143 4.550 0.006 0.000 0.354 78 Y C -0.620 175.115 175.900 -0.274 0.000 1.024 78 Y CA -1.853 56.206 58.100 -0.070 0.000 1.321 78 Y CB 0.154 38.639 38.460 0.042 0.000 1.151 78 Y HN 0.290 nan 8.280 nan 0.000 0.525 79 F N 8.838 128.731 119.950 -0.094 0.000 2.531 79 F HA 0.333 4.865 4.527 0.009 0.000 0.333 79 F C -1.689 173.973 175.800 -0.230 0.000 1.292 79 F CA -2.022 55.920 58.000 -0.096 0.000 1.184 79 F CB 0.875 40.043 39.000 0.280 0.000 1.426 79 F HN 0.384 nan 8.300 nan 0.000 0.559 80 P HA -0.155 nan 4.420 nan 0.000 0.216 80 P C 1.190 178.497 177.300 0.012 0.000 1.153 80 P CA 1.547 64.517 63.100 -0.217 0.000 0.844 80 P CB 0.535 32.008 31.700 -0.377 0.000 0.787 81 E N 0.467 120.668 120.200 0.002 0.000 2.106 81 E HA -0.152 4.201 4.350 0.004 0.000 0.192 81 E C 1.964 178.639 176.600 0.125 0.000 0.984 81 E CA 1.154 57.610 56.400 0.093 0.000 0.806 81 E CB -0.526 29.203 29.700 0.048 0.000 0.750 81 E HN 0.382 nan 8.360 nan 0.000 0.458 82 E N 0.093 120.323 120.200 0.050 0.000 2.152 82 E HA 0.014 4.367 4.350 0.004 0.000 0.192 82 E C 1.946 178.439 176.600 -0.177 0.000 0.983 82 E CA 0.599 56.915 56.400 -0.141 0.000 0.818 82 E CB 0.123 29.613 29.700 -0.350 0.000 0.758 82 E HN 0.162 nan 8.360 nan 0.000 0.467 83 L N -0.038 121.124 121.223 -0.101 0.000 2.685 83 L HA 0.119 4.461 4.340 0.004 0.000 0.235 83 L C 0.674 177.575 176.870 0.051 0.000 1.070 83 L CA -0.294 54.475 54.840 -0.117 0.000 0.888 83 L CB -0.059 41.609 42.059 -0.651 0.000 1.203 83 L HN 0.283 nan 8.230 nan 0.000 0.499 84 H N 1.040 120.106 119.070 -0.005 0.000 3.115 84 H HA 0.002 4.561 4.556 0.005 0.000 0.324 84 H C 0.043 175.334 175.328 -0.061 0.000 1.007 84 H CA 0.318 56.413 56.048 0.077 0.000 1.385 84 H CB 0.774 30.571 29.762 0.057 0.000 1.351 84 H HN 0.103 nan 8.280 nan 0.000 0.592 85 R N 2.937 123.306 120.500 -0.219 0.000 2.469 85 R HA 0.041 4.384 4.340 0.004 0.000 0.250 85 R C 2.086 178.226 176.300 -0.266 0.000 0.909 85 R CA -0.020 55.794 56.100 -0.476 0.000 1.050 85 R CB -0.033 29.712 30.300 -0.925 0.000 1.256 85 R HN 0.689 nan 8.270 nan 0.000 0.550 86 K N 1.403 121.761 120.400 -0.070 0.000 2.020 86 K HA -0.114 4.209 4.320 0.004 0.000 0.212 86 K C 1.858 178.502 176.600 0.073 0.000 1.050 86 K CA 1.845 58.161 56.287 0.049 0.000 0.929 86 K CB -0.012 32.559 32.500 0.118 0.000 0.714 86 K HN 0.070 nan 8.250 nan 0.000 0.443 87 A N 0.948 123.828 122.820 0.099 0.000 1.908 87 A HA -0.153 4.169 4.320 0.004 0.000 0.218 87 A C 2.326 179.897 177.584 -0.022 0.000 1.181 87 A CA 2.124 54.208 52.037 0.079 0.000 0.627 87 A CB -0.859 18.239 19.000 0.164 0.000 0.818 87 A HN 0.531 nan 8.150 nan 0.000 0.445 88 A N -0.583 122.174 122.820 -0.105 0.000 1.933 88 A HA -0.011 4.312 4.320 0.004 0.000 0.218 88 A C 2.168 179.704 177.584 -0.080 0.000 1.175 88 A CA 1.487 53.450 52.037 -0.122 0.000 0.628 88 A CB -0.536 18.334 19.000 -0.217 0.000 0.814 88 A HN 0.471 nan 8.150 nan 0.000 0.444 89 L N -0.838 120.340 121.223 -0.075 0.000 2.109 89 L HA -0.164 4.178 4.340 0.004 0.000 0.207 89 L C 2.551 179.285 176.870 -0.227 0.000 1.086 89 L CA 1.342 56.121 54.840 -0.101 0.000 0.760 89 L CB -0.441 41.579 42.059 -0.064 0.000 0.910 89 L HN 0.464 nan 8.230 nan 0.000 0.437 90 E N -0.527 119.540 120.200 -0.223 0.000 2.051 90 E HA -0.245 4.107 4.350 0.004 0.000 0.192 90 E C 2.262 178.519 176.600 -0.571 0.000 0.991 90 E CA 0.976 57.046 56.400 -0.549 0.000 0.799 90 E CB -0.029 29.595 29.700 -0.126 0.000 0.748 90 E HN 0.439 nan 8.360 nan 0.000 0.449 91 Q N 0.783 120.429 119.800 -0.257 0.000 2.096 91 Q HA -0.192 4.151 4.340 0.004 0.000 0.204 91 Q C 1.742 177.651 176.000 -0.151 0.000 0.982 91 Q CA 1.288 56.989 55.803 -0.171 0.000 0.850 91 Q CB -0.250 28.434 28.738 -0.090 0.000 0.901 91 Q HN 0.338 nan 8.270 nan 0.000 0.422 92 D N 0.372 120.717 120.400 -0.092 0.000 2.123 92 D HA -0.057 4.586 4.640 0.004 0.000 0.200 92 D C 2.147 178.562 176.300 0.191 0.000 0.976 92 D CA 0.591 54.656 54.000 0.109 0.000 0.831 92 D CB -0.142 40.810 40.800 0.253 0.000 0.974 92 D HN 0.183 nan 8.370 nan 0.000 0.469 93 L N 0.688 121.828 121.223 -0.139 0.000 2.141 93 L HA -0.077 4.266 4.340 0.004 0.000 0.209 93 L C 2.469 179.199 176.870 -0.233 0.000 1.094 93 L CA 0.783 55.528 54.840 -0.157 0.000 0.763 93 L CB -0.358 41.326 42.059 -0.625 0.000 0.908 93 L HN -0.028 nan 8.230 nan 0.000 0.437 94 A N -0.079 122.364 122.820 -0.628 0.000 1.978 94 A HA -0.274 4.048 4.320 0.004 0.000 0.220 94 A C 2.132 179.716 177.584 0.001 0.000 1.170 94 A CA 1.590 53.444 52.037 -0.305 0.000 0.636 94 A CB -0.689 18.159 19.000 -0.253 0.000 0.810 94 A HN 0.447 nan 8.150 nan 0.000 0.448 95 F N -1.362 118.499 119.950 -0.149 0.000 2.149 95 F HA -0.044 4.487 4.527 0.007 0.000 0.294 95 F C 1.934 177.622 175.800 -0.186 0.000 1.095 95 F CA 1.361 59.234 58.000 -0.212 0.000 1.276 95 F CB -0.368 38.410 39.000 -0.370 0.000 1.023 95 F HN 0.347 nan 8.300 nan 0.000 0.480 96 W N -1.331 119.989 121.300 0.034 0.000 2.409 96 W HA -0.123 4.537 4.660 0.001 0.000 0.299 96 W C 1.646 178.029 176.519 -0.226 0.000 1.203 96 W CA 1.042 58.329 57.345 -0.097 0.000 1.298 96 W CB -0.456 29.076 29.460 0.120 0.000 1.127 96 W HN 0.000 nan 8.180 nan 0.000 0.528 97 Y N -0.500 119.915 120.300 0.192 0.000 2.444 97 Y HA 0.386 4.938 4.550 0.003 0.000 0.249 97 Y C 1.415 177.389 175.900 0.123 0.000 1.134 97 Y CA 0.443 58.642 58.100 0.165 0.000 1.261 97 Y CB 0.151 38.744 38.460 0.222 0.000 1.143 97 Y HN -0.052 nan 8.280 nan 0.000 0.523 98 G N 0.646 109.566 108.800 0.199 0.000 2.660 98 G HA2 -0.232 3.730 3.960 0.004 0.000 0.215 98 G HA3 -0.232 3.730 3.960 0.004 0.000 0.215 98 G C -2.077 172.975 174.900 0.254 0.000 1.345 98 G CA -0.493 44.690 45.100 0.138 0.000 0.877 98 G HN 0.032 nan 8.290 nan 0.000 0.549 99 P HA -0.001 nan 4.420 nan 0.000 0.218 99 P C 1.526 178.913 177.300 0.145 0.000 1.149 99 P CA 1.330 64.541 63.100 0.187 0.000 0.817 99 P CB -0.025 31.731 31.700 0.093 0.000 0.785 100 R N -0.490 120.070 120.500 0.099 0.000 2.449 100 R HA 0.054 4.397 4.340 0.004 0.000 0.262 100 R C 1.806 178.081 176.300 -0.042 0.000 1.006 100 R CA -0.162 55.931 56.100 -0.012 0.000 1.104 100 R CB -0.599 29.706 30.300 0.008 0.000 1.206 100 R HN 0.430 nan 8.270 nan 0.000 0.538 101 W N 0.852 122.149 121.300 -0.005 0.000 2.304 101 W HA -0.290 4.374 4.660 0.007 0.000 0.315 101 W C 1.103 177.507 176.519 -0.191 0.000 1.233 101 W CA 1.056 58.369 57.345 -0.053 0.000 1.261 101 W CB -0.807 28.629 29.460 -0.041 0.000 1.150 101 W HN 0.204 nan 8.180 nan 0.000 0.494 102 Q N 0.905 120.064 119.800 -1.069 0.000 2.291 102 Q HA -0.161 4.182 4.340 0.004 0.000 0.205 102 Q C 2.111 177.845 176.000 -0.443 0.000 0.970 102 Q CA 1.838 57.038 55.803 -1.005 0.000 0.876 102 Q CB -0.023 27.889 28.738 -1.378 0.000 0.935 102 Q HN 0.489 nan 8.270 nan 0.000 0.455 103 E N -0.835 119.171 120.200 -0.323 0.000 2.122 103 E HA -0.107 4.245 4.350 0.004 0.000 0.190 103 E C 1.863 178.410 176.600 -0.089 0.000 0.977 103 E CA 1.230 57.530 56.400 -0.167 0.000 0.820 103 E CB 0.370 29.994 29.700 -0.127 0.000 0.770 103 E HN 0.333 nan 8.360 nan 0.000 0.462 104 V N 0.093 119.967 119.914 -0.065 0.000 3.471 104 V HA 0.158 4.280 4.120 0.004 0.000 0.258 104 V C 1.136 177.221 176.094 -0.015 0.000 1.192 104 V CA -0.300 62.010 62.300 0.016 0.000 1.116 104 V CB -0.816 31.076 31.823 0.116 0.000 0.792 104 V HN 0.139 nan 8.190 nan 0.000 0.459 105 I N 1.096 121.553 120.570 -0.189 0.000 2.710 105 I HA 0.347 4.520 4.170 0.004 0.000 0.286 105 I C -1.694 174.414 176.117 -0.015 0.000 1.181 105 I CA -1.552 59.542 61.300 -0.342 0.000 1.430 105 I CB -0.391 37.330 38.000 -0.465 0.000 1.367 105 I HN 0.068 nan 8.210 nan 0.000 0.577 106 P HA 0.075 nan 4.420 nan 0.000 0.275 106 P C -1.387 176.028 177.300 0.192 0.000 1.228 106 P CA 0.139 63.308 63.100 0.114 0.000 0.786 106 P CB 0.586 32.344 31.700 0.096 0.000 0.927 107 Y N 1.819 122.071 120.300 -0.079 0.000 2.535 107 Y HA 0.271 4.823 4.550 0.003 0.000 0.341 107 Y C -0.131 175.666 175.900 -0.173 0.000 1.041 107 Y CA -0.673 57.273 58.100 -0.255 0.000 1.307 107 Y CB 0.362 38.622 38.460 -0.333 0.000 1.095 107 Y HN 0.377 nan 8.280 nan 0.000 0.534 108 T N 2.492 116.870 114.554 -0.294 0.000 2.902 108 T HA 0.384 4.736 4.350 0.004 0.000 0.280 108 T C -1.967 172.512 174.700 -0.369 0.000 0.992 108 T CA -2.135 59.807 62.100 -0.262 0.000 1.015 108 T CB 1.836 70.612 68.868 -0.154 0.000 1.044 108 T HN 0.230 nan 8.240 nan 0.000 0.520 109 P HA -0.169 nan 4.420 nan 0.000 0.217 109 P C 1.610 178.792 177.300 -0.198 0.000 1.158 109 P CA 1.962 64.931 63.100 -0.218 0.000 0.887 109 P CB -0.327 31.293 31.700 -0.133 0.000 0.792 110 A N -1.586 121.138 122.820 -0.160 0.000 1.969 110 A HA -0.149 4.174 4.320 0.004 0.000 0.218 110 A C 2.144 179.669 177.584 -0.097 0.000 1.169 110 A CA 1.634 53.604 52.037 -0.111 0.000 0.635 110 A CB -1.271 17.669 19.000 -0.099 0.000 0.810 110 A HN 0.130 nan 8.150 nan 0.000 0.445 111 M N -0.965 118.528 119.600 -0.178 0.000 2.132 111 M HA -0.196 4.286 4.480 0.004 0.000 0.263 111 M C 2.382 178.578 176.300 -0.172 0.000 1.065 111 M CA 1.590 56.799 55.300 -0.151 0.000 1.122 111 M CB -0.507 31.984 32.600 -0.182 0.000 1.365 111 M HN 0.454 nan 8.290 nan 0.000 0.411 112 Q N 0.112 119.645 119.800 -0.444 0.000 2.096 112 Q HA -0.155 4.188 4.340 0.004 0.000 0.204 112 Q C 2.170 178.116 176.000 -0.090 0.000 0.982 112 Q CA 1.414 56.993 55.803 -0.374 0.000 0.850 112 Q CB -0.216 28.227 28.738 -0.492 0.000 0.901 112 Q HN 0.485 nan 8.270 nan 0.000 0.422 113 R N -0.586 119.868 120.500 -0.076 0.000 2.081 113 R HA -0.165 4.178 4.340 0.004 0.000 0.235 113 R C 2.165 178.494 176.300 0.048 0.000 1.131 113 R CA 1.259 57.349 56.100 -0.018 0.000 0.960 113 R CB -0.302 29.975 30.300 -0.038 0.000 0.856 113 R HN 0.275 nan 8.270 nan 0.000 0.436 114 Y N 1.195 121.451 120.300 -0.073 0.000 2.133 114 Y HA -0.190 4.362 4.550 0.003 0.000 0.287 114 Y C 2.219 178.061 175.900 -0.097 0.000 1.134 114 Y CA 0.874 58.932 58.100 -0.070 0.000 1.133 114 Y CB -0.555 37.854 38.460 -0.084 0.000 0.987 114 Y HN -0.252 nan 8.280 nan 0.000 0.502 115 V N 0.706 120.708 119.914 0.147 0.000 2.332 115 V HA -0.341 3.781 4.120 0.004 0.000 0.248 115 V C 2.466 178.604 176.094 0.074 0.000 1.055 115 V CA 2.335 64.662 62.300 0.045 0.000 1.038 115 V CB -0.708 31.212 31.823 0.163 0.000 0.651 115 V HN 0.321 nan 8.190 nan 0.000 0.450 116 K N 0.097 120.565 120.400 0.113 0.000 2.009 116 K HA -0.286 4.036 4.320 0.004 0.000 0.210 116 K C 2.367 179.004 176.600 0.062 0.000 1.049 116 K CA 2.030 58.381 56.287 0.106 0.000 0.929 116 K CB -0.168 32.367 32.500 0.058 0.000 0.714 116 K HN 0.210 nan 8.250 nan 0.000 0.440 117 R N 1.018 121.533 120.500 0.025 0.000 2.081 117 R HA -0.031 4.311 4.340 0.004 0.000 0.235 117 R C 2.176 178.407 176.300 -0.115 0.000 1.131 117 R CA 1.355 57.447 56.100 -0.013 0.000 0.960 117 R CB -0.644 29.657 30.300 0.002 0.000 0.856 117 R HN 0.288 nan 8.270 nan 0.000 0.436 118 L N -0.479 120.623 121.223 -0.202 0.000 2.042 118 L HA -0.241 4.101 4.340 0.004 0.000 0.210 118 L C 2.427 179.143 176.870 -0.257 0.000 1.076 118 L CA 1.538 56.160 54.840 -0.363 0.000 0.749 118 L CB -0.607 41.219 42.059 -0.389 0.000 0.893 118 L HN 0.372 nan 8.230 nan 0.000 0.432 119 H N -0.204 118.821 119.070 -0.075 0.000 2.389 119 H HA -0.110 4.448 4.556 0.004 0.000 0.299 119 H C 2.187 177.492 175.328 -0.038 0.000 1.081 119 H CA 1.259 57.276 56.048 -0.050 0.000 1.345 119 H CB 0.022 29.766 29.762 -0.031 0.000 1.393 119 H HN 0.458 nan 8.280 nan 0.000 0.520 120 E N 0.184 120.433 120.200 0.082 0.000 2.085 120 E HA -0.114 4.239 4.350 0.004 0.000 0.194 120 E C 2.422 179.041 176.600 0.031 0.000 0.994 120 E CA 1.135 57.563 56.400 0.048 0.000 0.801 120 E CB 0.097 29.820 29.700 0.038 0.000 0.743 120 E HN 0.106 nan 8.360 nan 0.000 0.453 121 V N 0.711 120.630 119.914 0.008 0.000 2.261 121 V HA -0.196 3.926 4.120 0.004 0.000 0.246 121 V C 2.373 178.476 176.094 0.015 0.000 1.047 121 V CA 2.069 64.384 62.300 0.025 0.000 1.015 121 V CB -0.996 30.848 31.823 0.035 0.000 0.642 121 V HN 0.439 nan 8.190 nan 0.000 0.446 122 G N -0.641 108.148 108.800 -0.017 0.000 2.450 122 G HA2 -0.234 3.729 3.960 0.004 0.000 0.220 122 G HA3 -0.234 3.729 3.960 0.004 0.000 0.220 122 G C 1.780 176.681 174.900 0.002 0.000 1.130 122 G CA 0.749 45.834 45.100 -0.024 0.000 0.760 122 G HN 0.462 nan 8.290 nan 0.000 0.557 123 R N -0.707 119.808 120.500 0.024 0.000 2.156 123 R HA 0.100 4.442 4.340 0.004 0.000 0.207 123 R C 2.654 178.964 176.300 0.017 0.000 1.040 123 R CA 1.510 57.623 56.100 0.021 0.000 1.013 123 R CB 0.065 30.382 30.300 0.027 0.000 0.931 123 R HN 0.482 nan 8.270 nan 0.000 0.465 124 T N -2.959 111.608 114.554 0.023 0.000 2.964 124 T HA 0.173 4.525 4.350 0.004 0.000 0.249 124 T C 0.629 175.347 174.700 0.030 0.000 1.000 124 T CA -0.186 61.928 62.100 0.023 0.000 0.992 124 T CB 0.493 69.375 68.868 0.023 0.000 1.087 124 T HN 0.030 nan 8.240 nan 0.000 0.489 125 E N 2.300 122.523 120.200 0.038 0.000 4.052 125 E HA 0.225 4.577 4.350 0.004 0.000 0.219 125 E C -2.181 174.457 176.600 0.063 0.000 1.166 125 E CA -1.844 54.586 56.400 0.051 0.000 1.338 125 E CB 1.490 31.227 29.700 0.061 0.000 1.212 125 E HN 0.318 nan 8.360 nan 0.000 0.432 126 P HA -0.226 nan 4.420 nan 0.000 0.225 126 P C 1.163 178.531 177.300 0.113 0.000 1.148 126 P CA 1.117 64.251 63.100 0.057 0.000 0.779 126 P CB 0.292 32.013 31.700 0.035 0.000 0.780 127 E N 0.727 120.991 120.200 0.106 0.000 2.338 127 E HA -0.109 4.243 4.350 0.004 0.000 0.197 127 E C 1.646 178.336 176.600 0.149 0.000 1.007 127 E CA 0.815 57.289 56.400 0.122 0.000 0.849 127 E CB -0.973 28.776 29.700 0.081 0.000 0.774 127 E HN 0.352 nan 8.360 nan 0.000 0.506 128 L N 0.234 121.549 121.223 0.154 0.000 2.607 128 L HA 0.128 4.470 4.340 0.004 0.000 0.228 128 L C 2.154 179.184 176.870 0.267 0.000 1.123 128 L CA -0.236 54.711 54.840 0.179 0.000 0.890 128 L CB -0.154 41.998 42.059 0.154 0.000 1.103 128 L HN 0.041 nan 8.230 nan 0.000 0.468 129 L N 0.038 121.428 121.223 0.278 0.000 2.131 129 L HA -0.159 4.183 4.340 0.004 0.000 0.210 129 L C 2.391 179.588 176.870 0.546 0.000 1.092 129 L CA 1.383 56.412 54.840 0.314 0.000 0.759 129 L CB -0.336 41.764 42.059 0.067 0.000 0.903 129 L HN 0.074 nan 8.230 nan 0.000 0.435 130 V N -0.479 119.786 119.914 0.586 0.000 2.469 130 V HA -0.294 3.828 4.120 0.004 0.000 0.251 130 V C 2.533 178.890 176.094 0.438 0.000 1.064 130 V CA 1.806 64.416 62.300 0.517 0.000 1.066 130 V CB -0.468 31.502 31.823 0.246 0.000 0.667 130 V HN 0.563 nan 8.190 nan 0.000 0.461 131 A N -1.298 121.715 122.820 0.321 0.000 1.930 131 A HA -0.233 4.089 4.320 0.004 0.000 0.217 131 A C 1.907 179.639 177.584 0.246 0.000 1.175 131 A CA 2.066 54.249 52.037 0.244 0.000 0.627 131 A CB -0.843 18.215 19.000 0.097 0.000 0.815 131 A HN 0.772 nan 8.150 nan 0.000 0.443 132 H N -0.848 118.392 119.070 0.282 0.000 2.403 132 H HA 0.195 4.753 4.556 0.003 0.000 0.298 132 H C 2.425 177.878 175.328 0.208 0.000 1.059 132 H CA 1.247 57.421 56.048 0.209 0.000 1.363 132 H CB -0.004 29.846 29.762 0.147 0.000 1.410 132 H HN 0.513 nan 8.280 nan 0.000 0.528 133 A N 0.339 123.453 122.820 0.490 0.000 1.930 133 A HA -0.223 4.099 4.320 0.004 0.000 0.217 133 A C 2.089 179.995 177.584 0.536 0.000 1.175 133 A CA 1.546 53.931 52.037 0.581 0.000 0.627 133 A CB -0.935 18.666 19.000 1.001 0.000 0.815 133 A HN 0.593 nan 8.150 nan 0.000 0.443 134 Y N 1.394 121.942 120.300 0.413 0.000 2.145 134 Y HA -0.200 4.352 4.550 0.004 0.000 0.286 134 Y C 2.532 178.541 175.900 0.181 0.000 1.145 134 Y CA 2.438 60.726 58.100 0.313 0.000 1.148 134 Y CB -0.855 37.787 38.460 0.303 0.000 0.981 134 Y HN 0.284 nan 8.280 nan 0.000 0.507 135 T N 1.472 116.029 114.554 0.004 0.000 2.746 135 T HA -0.133 4.220 4.350 0.004 0.000 0.267 135 T C 1.966 176.527 174.700 -0.231 0.000 1.039 135 T CA 1.498 63.471 62.100 -0.213 0.000 1.142 135 T CB -0.148 68.671 68.868 -0.083 0.000 0.866 135 T HN 0.253 nan 8.240 nan 0.000 0.444 136 R N -0.085 120.336 120.500 -0.132 0.000 2.056 136 R HA 0.032 4.374 4.340 0.004 0.000 0.227 136 R C 2.381 178.655 176.300 -0.045 0.000 1.149 136 R CA 1.305 57.295 56.100 -0.183 0.000 0.937 136 R CB -0.903 29.115 30.300 -0.469 0.000 0.835 136 R HN 0.414 nan 8.270 nan 0.000 0.430 137 Y N 1.020 121.379 120.300 0.099 0.000 2.114 137 Y HA -0.185 4.367 4.550 0.003 0.000 0.284 137 Y C 2.358 178.164 175.900 -0.156 0.000 1.143 137 Y CA 1.053 59.183 58.100 0.050 0.000 1.135 137 Y CB -0.753 37.702 38.460 -0.009 0.000 0.980 137 Y HN -0.046 nan 8.280 nan 0.000 0.499 138 L N -0.457 120.713 121.223 -0.088 0.000 2.141 138 L HA -0.082 4.260 4.340 0.004 0.000 0.209 138 L C 2.546 179.326 176.870 -0.150 0.000 1.094 138 L CA 1.852 56.584 54.840 -0.180 0.000 0.763 138 L CB -1.406 40.528 42.059 -0.208 0.000 0.908 138 L HN 0.287 nan 8.230 nan 0.000 0.437 139 G N -0.981 107.726 108.800 -0.155 0.000 2.433 139 G HA2 -0.251 3.711 3.960 0.004 0.000 0.216 139 G HA3 -0.251 3.711 3.960 0.004 0.000 0.216 139 G C 1.240 176.149 174.900 0.015 0.000 1.186 139 G CA 0.799 45.855 45.100 -0.073 0.000 0.779 139 G HN 0.330 nan 8.290 nan 0.000 0.543 140 D N 0.037 120.480 120.400 0.071 0.000 2.178 140 D HA -0.072 4.571 4.640 0.004 0.000 0.201 140 D C 2.308 178.668 176.300 0.100 0.000 0.980 140 D CA 0.357 54.450 54.000 0.155 0.000 0.842 140 D CB -0.257 40.721 40.800 0.298 0.000 0.948 140 D HN 0.241 nan 8.370 nan 0.000 0.472 141 L N 0.551 121.702 121.223 -0.119 0.000 2.056 141 L HA -0.078 4.265 4.340 0.004 0.000 0.207 141 L C 2.046 178.828 176.870 -0.145 0.000 1.078 141 L CA 1.501 56.096 54.840 -0.408 0.000 0.749 141 L CB -0.517 41.120 42.059 -0.702 0.000 0.901 141 L HN -0.155 nan 8.230 nan 0.000 0.433 142 S N -0.441 115.218 115.700 -0.069 0.000 2.368 142 S HA -0.051 4.422 4.470 0.004 0.000 0.224 142 S C 1.681 176.313 174.600 0.052 0.000 1.029 142 S CA 1.167 59.363 58.200 -0.007 0.000 0.988 142 S CB -0.665 62.540 63.200 0.009 0.000 0.838 142 S HN 0.657 nan 8.310 nan 0.000 0.462 143 G N 0.267 109.123 108.800 0.093 0.000 2.986 143 G HA2 0.329 4.291 3.960 0.004 0.000 0.213 143 G HA3 0.329 4.291 3.960 0.004 0.000 0.213 143 G C 1.243 176.274 174.900 0.219 0.000 1.156 143 G CA 0.453 45.642 45.100 0.148 0.000 0.763 143 G HN 0.506 nan 8.290 nan 0.000 0.547 144 G N 1.106 110.039 108.800 0.223 0.000 2.529 144 G HA2 -0.282 3.680 3.960 0.004 0.000 0.219 144 G HA3 -0.282 3.680 3.960 0.004 0.000 0.219 144 G C 1.716 176.819 174.900 0.339 0.000 1.177 144 G CA 1.015 46.314 45.100 0.332 0.000 0.773 144 G HN 0.407 nan 8.290 nan 0.000 0.573 145 Q N -0.116 119.802 119.800 0.197 0.000 2.245 145 Q HA 0.075 4.417 4.340 0.004 0.000 0.201 145 Q C 2.946 179.004 176.000 0.097 0.000 0.955 145 Q CA 0.604 56.486 55.803 0.131 0.000 0.870 145 Q CB -0.295 28.495 28.738 0.087 0.000 0.945 145 Q HN 0.451 nan 8.270 nan 0.000 0.461 146 V N 1.275 121.260 119.914 0.118 0.000 2.358 146 V HA -0.214 3.908 4.120 0.004 0.000 0.246 146 V C 2.354 178.530 176.094 0.136 0.000 1.047 146 V CA 1.305 63.668 62.300 0.106 0.000 1.035 146 V CB -0.540 31.350 31.823 0.112 0.000 0.658 146 V HN 0.227 nan 8.190 nan 0.000 0.452 147 L N -0.127 121.227 121.223 0.219 0.000 2.093 147 L HA -0.178 4.164 4.340 0.004 0.000 0.208 147 L C 2.541 179.413 176.870 0.003 0.000 1.085 147 L CA 1.750 56.782 54.840 0.320 0.000 0.755 147 L CB -0.620 41.711 42.059 0.452 0.000 0.904 147 L HN 0.298 nan 8.230 nan 0.000 0.435 148 K N 0.845 121.109 120.400 -0.227 0.000 2.026 148 K HA -0.255 4.067 4.320 0.004 0.000 0.208 148 K C 2.247 178.737 176.600 -0.183 0.000 1.048 148 K CA 1.638 57.695 56.287 -0.385 0.000 0.929 148 K CB 0.003 32.414 32.500 -0.148 0.000 0.713 148 K HN 0.055 nan 8.250 nan 0.000 0.439 149 K N 0.489 120.838 120.400 -0.084 0.000 2.097 149 K HA -0.090 4.232 4.320 0.004 0.000 0.206 149 K C 1.987 178.519 176.600 -0.114 0.000 1.049 149 K CA 1.365 57.607 56.287 -0.075 0.000 0.933 149 K CB -0.037 32.442 32.500 -0.035 0.000 0.717 149 K HN 0.169 nan 8.250 nan 0.000 0.442 150 I N 0.498 120.994 120.570 -0.123 0.000 2.202 150 I HA -0.245 3.927 4.170 0.004 0.000 0.242 150 I C 2.384 178.293 176.117 -0.347 0.000 1.091 150 I CA 1.167 62.316 61.300 -0.251 0.000 1.368 150 I CB -0.314 37.479 38.000 -0.346 0.000 1.058 150 I HN 0.202 nan 8.210 nan 0.000 0.410 151 A N 0.107 122.747 122.820 -0.300 0.000 1.933 151 A HA -0.251 4.071 4.320 0.004 0.000 0.218 151 A C 2.267 179.672 177.584 -0.299 0.000 1.175 151 A CA 1.542 53.346 52.037 -0.389 0.000 0.628 151 A CB -0.599 18.103 19.000 -0.497 0.000 0.814 151 A HN 0.463 nan 8.150 nan 0.000 0.444 152 Q N -0.695 118.979 119.800 -0.210 0.000 2.050 152 Q HA -0.199 4.143 4.340 0.004 0.000 0.202 152 Q C 2.238 178.164 176.000 -0.122 0.000 0.980 152 Q CA 1.825 57.545 55.803 -0.138 0.000 0.840 152 Q CB -0.188 28.487 28.738 -0.106 0.000 0.898 152 Q HN 0.729 nan 8.270 nan 0.000 0.424 153 K N 0.107 120.424 120.400 -0.138 0.000 2.057 153 K HA -0.101 4.221 4.320 0.004 0.000 0.206 153 K C 1.891 178.415 176.600 -0.126 0.000 1.050 153 K CA 1.169 57.385 56.287 -0.120 0.000 0.935 153 K CB -0.037 32.390 32.500 -0.123 0.000 0.715 153 K HN 0.155 nan 8.250 nan 0.000 0.439 154 A N 0.646 123.361 122.820 -0.175 0.000 1.935 154 A HA 0.074 4.396 4.320 0.004 0.000 0.214 154 A C 1.919 179.434 177.584 -0.115 0.000 1.178 154 A CA 0.558 52.495 52.037 -0.167 0.000 0.640 154 A CB -0.161 18.689 19.000 -0.250 0.000 0.825 154 A HN 0.270 nan 8.150 nan 0.000 0.447 155 L N -1.240 119.914 121.223 -0.115 0.000 2.375 155 L HA 0.071 4.413 4.340 0.004 0.000 0.215 155 L C 0.345 177.234 176.870 0.031 0.000 1.108 155 L CA 0.509 55.333 54.840 -0.026 0.000 0.830 155 L CB -0.346 41.706 42.059 -0.010 0.000 0.959 155 L HN 0.429 nan 8.230 nan 0.000 0.457 156 D N 1.161 121.557 120.400 -0.007 0.000 2.927 156 D HA -0.176 4.466 4.640 0.004 0.000 0.236 156 D C -0.173 176.144 176.300 0.029 0.000 1.163 156 D CA 0.281 54.281 54.000 0.001 0.000 0.801 156 D CB -0.657 40.142 40.800 -0.002 0.000 0.975 156 D HN 0.100 nan 8.370 nan 0.000 0.413 157 L N 0.984 122.221 121.223 0.024 0.000 2.464 157 L HA 0.459 4.801 4.340 0.004 0.000 0.264 157 L C -0.708 176.172 176.870 0.017 0.000 1.199 157 L CA -1.536 53.326 54.840 0.036 0.000 0.818 157 L CB -0.262 41.779 42.059 -0.031 0.000 1.102 157 L HN 0.237 nan 8.230 nan 0.000 0.473 158 P HA 0.062 nan 4.420 nan 0.000 0.275 158 P C -0.357 176.934 177.300 -0.016 0.000 1.266 158 P CA -0.539 62.575 63.100 0.023 0.000 0.793 158 P CB 0.543 32.277 31.700 0.057 0.000 1.074 159 S N -1.918 113.770 115.700 -0.020 0.000 3.456 159 S HA 0.082 4.555 4.470 0.004 0.000 0.229 159 S C 1.090 175.663 174.600 -0.044 0.000 1.416 159 S CA -0.194 57.982 58.200 -0.040 0.000 1.197 159 S CB -0.882 62.300 63.200 -0.029 0.000 1.201 159 S HN 0.467 nan 8.310 nan 0.000 0.479 160 S N 1.404 117.066 115.700 -0.063 0.000 2.535 160 S HA 0.365 4.837 4.470 0.004 0.000 0.214 160 S C 1.539 176.064 174.600 -0.125 0.000 0.980 160 S CA 0.500 58.667 58.200 -0.055 0.000 0.907 160 S CB -0.725 62.505 63.200 0.049 0.000 0.790 160 S HN 1.463 nan 8.310 nan 0.000 0.510 161 G N 1.259 109.955 108.800 -0.173 0.000 2.249 161 G HA2 -0.208 3.754 3.960 0.004 0.000 0.273 161 G HA3 -0.208 3.754 3.960 0.004 0.000 0.273 161 G C -0.299 174.458 174.900 -0.238 0.000 1.036 161 G CA 0.625 45.622 45.100 -0.171 0.000 0.824 161 G HN 0.597 nan 8.290 nan 0.000 0.504 162 E N -2.211 117.719 120.200 -0.450 0.000 2.413 162 E HA 0.578 4.930 4.350 0.004 0.000 0.277 162 E C 0.764 176.730 176.600 -1.056 0.000 0.958 162 E CA -0.496 55.556 56.400 -0.579 0.000 0.779 162 E CB 1.675 31.103 29.700 -0.453 0.000 1.278 162 E HN 1.149 nan 8.360 nan 0.000 0.456 163 G N 0.700 109.127 108.800 -0.622 0.000 2.253 163 G HA2 -0.209 3.753 3.960 0.004 0.000 0.209 163 G HA3 -0.209 3.753 3.960 0.004 0.000 0.209 163 G C 0.364 175.444 174.900 0.299 0.000 0.997 163 G CA -0.085 44.768 45.100 -0.411 0.000 0.640 163 G HN 0.370 nan 8.290 nan 0.000 0.496 164 L N 0.654 121.984 121.223 0.178 0.000 3.289 164 L HA 0.535 4.878 4.340 0.004 0.000 0.291 164 L C 2.243 179.308 176.870 0.325 0.000 1.279 164 L CA 0.431 55.532 54.840 0.435 0.000 1.025 164 L CB 0.585 42.824 42.059 0.300 0.000 1.413 164 L HN 0.250 nan 8.230 nan 0.000 0.593 165 A N 0.448 123.360 122.820 0.154 0.000 1.972 165 A HA -0.239 4.083 4.320 0.004 0.000 0.219 165 A C 1.963 179.520 177.584 -0.046 0.000 1.169 165 A CA 1.336 53.387 52.037 0.025 0.000 0.635 165 A CB -0.465 18.513 19.000 -0.038 0.000 0.810 165 A HN 0.501 nan 8.150 nan 0.000 0.446 166 F N -0.170 119.679 119.950 -0.168 0.000 2.202 166 F HA -0.146 4.387 4.527 0.010 0.000 0.301 166 F C 1.416 176.896 175.800 -0.533 0.000 1.082 166 F CA 1.379 59.110 58.000 -0.448 0.000 1.313 166 F CB -0.319 38.353 39.000 -0.546 0.000 1.024 166 F HN 0.204 nan 8.300 nan 0.000 0.495 167 F N -0.124 119.695 119.950 -0.217 0.000 2.780 167 F HA 0.129 4.657 4.527 0.000 0.000 0.299 167 F C 0.814 176.508 175.800 -0.178 0.000 1.146 167 F CA 0.377 58.250 58.000 -0.211 0.000 1.428 167 F CB -0.541 38.509 39.000 0.084 0.000 1.115 167 F HN -0.303 nan 8.300 nan 0.000 0.583 168 T N 0.637 115.121 114.554 -0.116 0.000 2.779 168 T HA 0.340 4.692 4.350 0.004 0.000 0.280 168 T C -0.763 173.765 174.700 -0.287 0.000 0.987 168 T CA -0.310 61.739 62.100 -0.085 0.000 0.966 168 T CB 0.596 69.443 68.868 -0.035 0.000 0.933 168 T HN -0.231 nan 8.240 nan 0.000 0.442 169 F N 5.467 125.305 119.950 -0.187 0.000 2.334 169 F HA 0.294 4.821 4.527 -0.000 0.000 0.365 169 F C -1.123 174.574 175.800 -0.171 0.000 1.124 169 F CA -2.371 55.492 58.000 -0.228 0.000 1.166 169 F CB 1.154 39.987 39.000 -0.279 0.000 1.355 169 F HN 0.417 nan 8.300 nan 0.000 0.532 170 P HA -0.113 nan 4.420 nan 0.000 0.221 170 P C 0.194 177.483 177.300 -0.017 0.000 1.150 170 P CA 1.296 64.377 63.100 -0.032 0.000 0.800 170 P CB 0.245 31.914 31.700 -0.052 0.000 0.787 171 N N -0.597 118.090 118.700 -0.021 0.000 2.270 171 N HA 0.185 4.927 4.740 0.004 0.000 0.198 171 N C 0.133 175.604 175.510 -0.065 0.000 1.117 171 N CA -0.100 52.937 53.050 -0.023 0.000 0.845 171 N CB 0.072 38.556 38.487 -0.004 0.000 0.980 171 N HN 0.174 nan 8.380 nan 0.000 0.486 172 I N 0.624 121.145 120.570 -0.082 0.000 2.420 172 I HA 0.288 4.460 4.170 0.004 0.000 0.282 172 I C 0.741 176.826 176.117 -0.054 0.000 1.019 172 I CA -0.470 60.752 61.300 -0.130 0.000 1.130 172 I CB 1.631 39.438 38.000 -0.323 0.000 1.262 172 I HN 0.004 nan 8.210 nan 0.000 0.454 173 A N 3.959 126.765 122.820 -0.024 0.000 1.897 173 A HA -0.019 4.304 4.320 0.004 0.000 0.215 173 A C 1.235 178.814 177.584 -0.008 0.000 1.181 173 A CA 1.021 53.053 52.037 -0.008 0.000 0.620 173 A CB 0.072 19.073 19.000 0.003 0.000 0.821 173 A HN 0.554 nan 8.150 nan 0.000 0.443 174 S N -1.650 114.047 115.700 -0.005 0.000 2.596 174 S HA 0.571 5.043 4.470 0.004 0.000 0.318 174 S C 0.754 175.353 174.600 -0.002 0.000 1.097 174 S CA -0.028 58.171 58.200 -0.001 0.000 1.080 174 S CB 1.355 64.561 63.200 0.009 0.000 0.991 174 S HN 0.735 nan 8.310 nan 0.000 0.471 175 A N 4.356 127.161 122.820 -0.025 0.000 1.902 175 A HA -0.006 4.316 4.320 0.004 0.000 0.217 175 A C 2.087 179.673 177.584 0.003 0.000 1.181 175 A CA 2.348 54.359 52.037 -0.044 0.000 0.623 175 A CB -1.459 17.498 19.000 -0.071 0.000 0.818 175 A HN 0.793 nan 8.150 nan 0.000 0.443 176 T N -0.350 114.205 114.554 0.002 0.000 2.708 176 T HA -0.166 4.186 4.350 0.004 0.000 0.266 176 T C 1.982 176.685 174.700 0.005 0.000 1.037 176 T CA 1.755 63.858 62.100 0.005 0.000 1.146 176 T CB -0.196 68.674 68.868 0.003 0.000 0.865 176 T HN 0.608 nan 8.240 nan 0.000 0.435 177 K N 0.063 120.471 120.400 0.014 0.000 2.032 177 K HA -0.121 4.202 4.320 0.004 0.000 0.209 177 K C 2.057 178.656 176.600 -0.000 0.000 1.048 177 K CA 1.487 57.780 56.287 0.009 0.000 0.927 177 K CB -0.342 32.172 32.500 0.023 0.000 0.712 177 K HN 0.308 nan 8.250 nan 0.000 0.441 178 F N 1.626 121.504 119.950 -0.120 0.000 2.146 178 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 178 F C 1.881 177.589 175.800 -0.153 0.000 1.096 178 F CA 1.468 59.358 58.000 -0.183 0.000 1.275 178 F CB 0.071 38.924 39.000 -0.245 0.000 1.008 178 F HN -0.059 nan 8.300 nan 0.000 0.480 179 K N -0.294 120.096 120.400 -0.017 0.000 2.097 179 K HA -0.196 4.126 4.320 0.004 0.000 0.206 179 K C 2.103 178.660 176.600 -0.072 0.000 1.049 179 K CA 1.335 57.599 56.287 -0.038 0.000 0.933 179 K CB -0.249 32.259 32.500 0.014 0.000 0.717 179 K HN 0.322 nan 8.250 nan 0.000 0.442 180 Q N 0.640 120.393 119.800 -0.079 0.000 2.084 180 Q HA -0.155 4.187 4.340 0.004 0.000 0.202 180 Q C 2.209 178.135 176.000 -0.124 0.000 0.978 180 Q CA 1.016 56.776 55.803 -0.071 0.000 0.844 180 Q CB -0.312 28.396 28.738 -0.051 0.000 0.898 180 Q HN 0.232 nan 8.270 nan 0.000 0.426 181 L N -0.435 120.652 121.223 -0.226 0.000 2.056 181 L HA -0.165 4.177 4.340 0.004 0.000 0.207 181 L C 2.198 178.865 176.870 -0.337 0.000 1.078 181 L CA 1.724 56.388 54.840 -0.292 0.000 0.749 181 L CB -0.920 40.892 42.059 -0.413 0.000 0.901 181 L HN 0.127 nan 8.230 nan 0.000 0.433 182 Y N 0.238 120.153 120.300 -0.641 0.000 2.181 182 Y HA -0.221 4.331 4.550 0.004 0.000 0.288 182 Y C 2.714 178.517 175.900 -0.162 0.000 1.146 182 Y CA 1.782 59.600 58.100 -0.470 0.000 1.164 182 Y CB -0.047 38.098 38.460 -0.526 0.000 0.982 182 Y HN 0.152 nan 8.280 nan 0.000 0.515 183 R N -1.034 119.480 120.500 0.025 0.000 2.081 183 R HA -0.182 4.161 4.340 0.004 0.000 0.235 183 R C 2.698 178.960 176.300 -0.063 0.000 1.131 183 R CA 1.479 57.589 56.100 0.017 0.000 0.960 183 R CB -0.681 29.636 30.300 0.028 0.000 0.856 183 R HN 0.218 nan 8.270 nan 0.000 0.436 184 S N 0.251 115.903 115.700 -0.081 0.000 2.368 184 S HA -0.115 4.357 4.470 0.004 0.000 0.225 184 S C 1.936 176.478 174.600 -0.096 0.000 1.030 184 S CA 1.076 59.229 58.200 -0.077 0.000 0.999 184 S CB -0.009 63.151 63.200 -0.068 0.000 0.844 184 S HN 0.176 nan 8.310 nan 0.000 0.459 185 R N 0.595 121.013 120.500 -0.137 0.000 2.092 185 R HA 0.117 4.459 4.340 0.004 0.000 0.231 185 R C 2.345 178.520 176.300 -0.208 0.000 1.119 185 R CA 1.120 57.123 56.100 -0.161 0.000 0.970 185 R CB -0.894 29.316 30.300 -0.150 0.000 0.864 185 R HN 0.528 nan 8.270 nan 0.000 0.440 186 M N 0.764 120.222 119.600 -0.238 0.000 2.117 186 M HA -0.150 4.332 4.480 0.004 0.000 0.262 186 M C 1.359 177.592 176.300 -0.111 0.000 1.065 186 M CA 1.459 56.654 55.300 -0.175 0.000 1.114 186 M CB -0.335 32.195 32.600 -0.118 0.000 1.361 186 M HN 0.043 nan 8.290 nan 0.000 0.408 187 N N 0.174 118.818 118.700 -0.094 0.000 2.396 187 N HA -0.076 4.666 4.740 0.004 0.000 0.180 187 N C 1.761 177.234 175.510 -0.062 0.000 1.028 187 N CA 1.588 54.596 53.050 -0.069 0.000 0.893 187 N CB -0.396 38.057 38.487 -0.058 0.000 0.967 187 N HN 0.395 nan 8.380 nan 0.000 0.440 188 S N -0.095 115.562 115.700 -0.072 0.000 2.489 188 S HA 0.031 4.503 4.470 0.004 0.000 0.228 188 S C 0.748 175.314 174.600 -0.056 0.000 0.995 188 S CA -0.139 58.025 58.200 -0.060 0.000 0.934 188 S CB -0.199 62.962 63.200 -0.064 0.000 0.771 188 S HN -0.012 nan 8.310 nan 0.000 0.522 189 L N 2.948 124.132 121.223 -0.064 0.000 2.534 189 L HA 0.349 4.691 4.340 0.004 0.000 0.271 189 L C 0.329 177.181 176.870 -0.029 0.000 1.178 189 L CA 0.327 55.138 54.840 -0.048 0.000 0.907 189 L CB -0.150 41.880 42.059 -0.049 0.000 1.164 189 L HN 0.327 nan 8.230 nan 0.000 0.482 190 E N 5.629 125.818 120.200 -0.019 0.000 2.180 190 E HA 0.489 4.841 4.350 0.004 0.000 0.283 190 E C -0.704 175.894 176.600 -0.003 0.000 1.061 190 E CA -0.094 56.299 56.400 -0.011 0.000 0.861 190 E CB 0.394 30.089 29.700 -0.009 0.000 1.056 190 E HN 0.460 nan 8.360 nan 0.000 0.407 191 M N 1.733 121.331 119.600 -0.003 0.000 2.520 191 M HA 0.464 4.946 4.480 0.004 0.000 0.280 191 M C -0.467 175.833 176.300 0.000 0.000 1.232 191 M CA -1.008 54.293 55.300 0.003 0.000 0.892 191 M CB 1.653 34.258 32.600 0.008 0.000 1.728 191 M HN 0.321 nan 8.290 nan 0.000 0.475 192 T N -1.579 112.977 114.554 0.004 0.000 2.813 192 T HA 0.377 4.729 4.350 0.004 0.000 0.297 192 T C -2.111 172.589 174.700 0.001 0.000 1.036 192 T CA -1.006 61.096 62.100 0.002 0.000 1.044 192 T CB 0.174 69.045 68.868 0.004 0.000 0.993 192 T HN 0.566 nan 8.240 nan 0.000 0.535 193 P HA -0.089 nan 4.420 nan 0.000 0.216 193 P C 1.653 178.953 177.300 -0.000 0.000 1.150 193 P CA 1.631 64.729 63.100 -0.003 0.000 0.843 193 P CB -0.337 31.361 31.700 -0.003 0.000 0.787 194 A N -0.774 122.048 122.820 0.003 0.000 1.873 194 A HA -0.144 4.179 4.320 0.004 0.000 0.215 194 A C 2.356 179.946 177.584 0.009 0.000 1.186 194 A CA 1.793 53.833 52.037 0.006 0.000 0.616 194 A CB -1.612 17.392 19.000 0.007 0.000 0.823 194 A HN 0.029 nan 8.150 nan 0.000 0.442 195 V N 0.168 120.090 119.914 0.012 0.000 2.343 195 V HA -0.262 3.860 4.120 0.004 0.000 0.247 195 V C 2.646 178.750 176.094 0.016 0.000 1.051 195 V CA 2.287 64.598 62.300 0.019 0.000 1.036 195 V CB -0.852 30.984 31.823 0.022 0.000 0.654 195 V HN 0.683 nan 8.190 nan 0.000 0.451 196 R N 0.016 120.520 120.500 0.007 0.000 2.096 196 R HA -0.293 4.050 4.340 0.004 0.000 0.240 196 R C 2.407 178.705 176.300 -0.004 0.000 1.139 196 R CA 2.344 58.443 56.100 -0.002 0.000 0.952 196 R CB -0.310 29.984 30.300 -0.010 0.000 0.854 196 R HN 0.498 nan 8.270 nan 0.000 0.436 197 Q N 0.577 120.376 119.800 -0.002 0.000 2.124 197 Q HA -0.113 4.229 4.340 0.004 0.000 0.202 197 Q C 1.919 177.921 176.000 0.003 0.000 0.977 197 Q CA 1.748 57.549 55.803 -0.004 0.000 0.850 197 Q CB -0.038 28.698 28.738 -0.003 0.000 0.901 197 Q HN 0.333 nan 8.270 nan 0.000 0.429 198 R N -0.818 119.690 120.500 0.012 0.000 2.092 198 R HA -0.039 4.303 4.340 0.004 0.000 0.231 198 R C 2.243 178.560 176.300 0.028 0.000 1.119 198 R CA 1.242 57.354 56.100 0.021 0.000 0.970 198 R CB -0.322 29.995 30.300 0.029 0.000 0.864 198 R HN 0.174 nan 8.270 nan 0.000 0.440 199 V N 1.681 121.611 119.914 0.028 0.000 2.295 199 V HA -0.259 3.863 4.120 0.004 0.000 0.246 199 V C 2.387 178.489 176.094 0.013 0.000 1.049 199 V CA 1.509 63.829 62.300 0.034 0.000 1.024 199 V CB -0.402 31.439 31.823 0.029 0.000 0.648 199 V HN 0.211 nan 8.190 nan 0.000 0.447 200 I N -0.033 120.534 120.570 -0.006 0.000 2.151 200 I HA -0.196 3.976 4.170 0.004 0.000 0.243 200 I C 2.639 178.749 176.117 -0.011 0.000 1.080 200 I CA 1.642 62.929 61.300 -0.021 0.000 1.339 200 I CB -1.310 36.672 38.000 -0.030 0.000 1.039 200 I HN 0.379 nan 8.210 nan 0.000 0.409 201 E N 0.346 120.545 120.200 -0.002 0.000 2.110 201 E HA -0.242 4.111 4.350 0.004 0.000 0.193 201 E C 2.068 178.673 176.600 0.007 0.000 0.988 201 E CA 0.976 57.377 56.400 0.002 0.000 0.804 201 E CB -0.154 29.550 29.700 0.007 0.000 0.745 201 E HN 0.433 nan 8.360 nan 0.000 0.458 202 E N 0.765 120.972 120.200 0.011 0.000 2.150 202 E HA -0.068 4.284 4.350 0.004 0.000 0.193 202 E C 1.830 178.388 176.600 -0.070 0.000 0.985 202 E CA 1.134 57.529 56.400 -0.009 0.000 0.814 202 E CB -0.206 29.511 29.700 0.029 0.000 0.752 202 E HN 0.203 nan 8.360 nan 0.000 0.466 203 A N 0.733 123.555 122.820 0.003 0.000 1.902 203 A HA -0.217 4.105 4.320 0.004 0.000 0.217 203 A C 2.152 179.845 177.584 0.182 0.000 1.181 203 A CA 1.852 53.956 52.037 0.112 0.000 0.623 203 A CB -0.504 18.589 19.000 0.156 0.000 0.818 203 A HN 0.222 nan 8.150 nan 0.000 0.443 204 K N -0.886 119.553 120.400 0.065 0.000 2.057 204 K HA -0.113 4.210 4.320 0.004 0.000 0.206 204 K C 2.005 178.653 176.600 0.081 0.000 1.050 204 K CA 1.736 58.053 56.287 0.048 0.000 0.935 204 K CB -0.297 32.196 32.500 -0.012 0.000 0.715 204 K HN 0.450 nan 8.250 nan 0.000 0.439 205 T N 0.838 115.409 114.554 0.028 0.000 2.720 205 T HA -0.171 4.181 4.350 0.004 0.000 0.268 205 T C 1.863 176.540 174.700 -0.039 0.000 1.037 205 T CA 1.402 63.503 62.100 0.001 0.000 1.144 205 T CB -0.347 68.523 68.868 0.003 0.000 0.864 205 T HN 0.405 nan 8.240 nan 0.000 0.444 206 A N 0.771 123.538 122.820 -0.089 0.000 1.877 206 A HA -0.014 4.308 4.320 0.004 0.000 0.216 206 A C 2.032 179.555 177.584 -0.101 0.000 1.186 206 A CA 1.341 53.268 52.037 -0.184 0.000 0.620 206 A CB -1.079 17.738 19.000 -0.305 0.000 0.822 206 A HN 0.484 nan 8.150 nan 0.000 0.443 207 F N -0.075 119.833 119.950 -0.071 0.000 2.171 207 F HA -0.130 4.399 4.527 0.003 0.000 0.300 207 F C 2.128 177.913 175.800 -0.025 0.000 1.090 207 F CA 1.382 59.377 58.000 -0.009 0.000 1.293 207 F CB -0.209 38.812 39.000 0.036 0.000 1.013 207 F HN 0.109 nan 8.300 nan 0.000 0.486 208 L N -0.665 120.636 121.223 0.131 0.000 2.141 208 L HA -0.202 4.140 4.340 0.004 0.000 0.209 208 L C 2.232 179.087 176.870 -0.025 0.000 1.094 208 L CA 0.844 55.716 54.840 0.053 0.000 0.763 208 L CB -0.591 41.488 42.059 0.033 0.000 0.908 208 L HN 0.186 nan 8.230 nan 0.000 0.437 209 L N -0.438 120.701 121.223 -0.139 0.000 2.093 209 L HA -0.194 4.148 4.340 0.004 0.000 0.208 209 L C 2.357 179.122 176.870 -0.176 0.000 1.085 209 L CA 1.015 55.687 54.840 -0.280 0.000 0.755 209 L CB -0.552 41.090 42.059 -0.696 0.000 0.904 209 L HN 0.378 nan 8.230 nan 0.000 0.435 210 N N 0.225 118.867 118.700 -0.096 0.000 2.142 210 N HA -0.110 4.632 4.740 0.004 0.000 0.186 210 N C 1.961 177.603 175.510 0.221 0.000 1.023 210 N CA 1.331 54.465 53.050 0.140 0.000 0.852 210 N CB -0.014 38.533 38.487 0.100 0.000 0.998 210 N HN 0.313 nan 8.380 nan 0.000 0.424 211 I N 1.839 122.487 120.570 0.131 0.000 2.179 211 I HA -0.275 3.897 4.170 0.004 0.000 0.242 211 I C 2.427 178.614 176.117 0.116 0.000 1.088 211 I CA 1.191 62.572 61.300 0.134 0.000 1.357 211 I CB -0.254 37.805 38.000 0.098 0.000 1.051 211 I HN 0.109 nan 8.210 nan 0.000 0.409 212 Q N 0.053 119.888 119.800 0.059 0.000 2.135 212 Q HA -0.245 4.098 4.340 0.004 0.000 0.204 212 Q C 2.256 178.261 176.000 0.008 0.000 0.981 212 Q CA 1.463 57.281 55.803 0.025 0.000 0.856 212 Q CB -0.229 28.504 28.738 -0.007 0.000 0.902 212 Q HN 0.411 nan 8.270 nan 0.000 0.425 213 L N -0.416 120.811 121.223 0.006 0.000 2.005 213 L HA -0.131 4.212 4.340 0.004 0.000 0.207 213 L C 1.802 178.555 176.870 -0.195 0.000 1.072 213 L CA 1.752 56.531 54.840 -0.102 0.000 0.744 213 L CB -0.463 41.524 42.059 -0.119 0.000 0.895 213 L HN 0.077 nan 8.230 nan 0.000 0.433 214 F N 0.133 120.027 119.950 -0.093 0.000 2.365 214 F HA -0.101 4.429 4.527 0.004 0.000 0.300 214 F C 2.397 178.167 175.800 -0.050 0.000 1.090 214 F CA 1.219 59.136 58.000 -0.138 0.000 1.408 214 F CB -0.310 38.635 39.000 -0.093 0.000 1.060 214 F HN 0.225 nan 8.300 nan 0.000 0.534 215 E N -0.106 120.173 120.200 0.132 0.000 2.072 215 E HA -0.220 4.132 4.350 0.004 0.000 0.191 215 E C 2.173 178.796 176.600 0.039 0.000 0.985 215 E CA 1.058 57.513 56.400 0.091 0.000 0.801 215 E CB -0.202 29.539 29.700 0.069 0.000 0.750 215 E HN 0.438 nan 8.360 nan 0.000 0.452 216 E N 0.943 121.136 120.200 -0.012 0.000 2.051 216 E HA -0.192 4.161 4.350 0.004 0.000 0.192 216 E C 2.198 178.764 176.600 -0.056 0.000 0.991 216 E CA 0.729 57.105 56.400 -0.041 0.000 0.799 216 E CB 0.020 29.676 29.700 -0.073 0.000 0.748 216 E HN 0.220 nan 8.360 nan 0.000 0.449 217 L N 0.589 121.737 121.223 -0.124 0.000 2.046 217 L HA -0.219 4.123 4.340 0.004 0.000 0.208 217 L C 2.861 179.728 176.870 -0.005 0.000 1.077 217 L CA 1.377 56.123 54.840 -0.158 0.000 0.747 217 L CB -0.565 41.234 42.059 -0.433 0.000 0.896 217 L HN 0.215 nan 8.230 nan 0.000 0.432 218 Q N 0.759 120.610 119.800 0.086 0.000 2.084 218 Q HA -0.268 4.074 4.340 0.004 0.000 0.202 218 Q C 2.026 178.088 176.000 0.103 0.000 0.978 218 Q CA 1.984 57.901 55.803 0.190 0.000 0.844 218 Q CB -0.140 28.732 28.738 0.224 0.000 0.898 218 Q HN 0.450 nan 8.270 nan 0.000 0.426 219 E N -0.688 119.549 120.200 0.062 0.000 2.110 219 E HA -0.160 4.193 4.350 0.004 0.000 0.193 219 E C 1.861 178.483 176.600 0.036 0.000 0.988 219 E CA 1.107 57.532 56.400 0.042 0.000 0.804 219 E CB -0.111 29.606 29.700 0.027 0.000 0.745 219 E HN 0.461 nan 8.360 nan 0.000 0.458 220 L N 0.397 121.636 121.223 0.027 0.000 2.141 220 L HA -0.137 4.205 4.340 0.004 0.000 0.209 220 L C 2.333 179.229 176.870 0.044 0.000 1.094 220 L CA 0.611 55.467 54.840 0.028 0.000 0.763 220 L CB -0.134 41.929 42.059 0.006 0.000 0.908 220 L HN 0.219 nan 8.230 nan 0.000 0.437 221 L N -0.655 120.600 121.223 0.052 0.000 2.376 221 L HA -0.036 4.306 4.340 0.004 0.000 0.219 221 L C 0.771 177.620 176.870 -0.035 0.000 1.133 221 L CA 0.584 55.452 54.840 0.046 0.000 0.816 221 L CB -0.390 41.735 42.059 0.110 0.000 0.933 221 L HN 0.342 nan 8.230 nan 0.000 0.449 222 T N -3.467 111.074 114.554 -0.023 0.000 3.154 222 T HA 0.320 4.673 4.350 0.004 0.000 0.381 222 T C -0.117 174.616 174.700 0.055 0.000 1.368 222 T CA -0.682 61.369 62.100 -0.082 0.000 1.155 222 T CB 0.471 69.310 68.868 -0.049 0.000 1.120 222 T HN 0.018 nan 8.240 nan 0.000 0.570 223 H N 0.000 119.092 119.070 0.037 0.000 2.539 223 H HA 0.000 4.559 4.556 0.004 0.000 0.296 223 H CA 0.000 56.072 56.048 0.039 0.000 1.023 223 H CB 0.000 29.781 29.762 0.032 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496