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 1i7s_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADILLLDNVD SFTYNLVDQL RASGHQVVIY RNQIGAEVII ERLQHMXEQP DATA SEQUENCE VLMLSPGPGT PSEAGCMPEL LQRLRGQLPI IGICLGHQAI VEAYGGQVGQ DATA SEQUENCE AGEILHGKAS AIAHDGEGMF AGMANPLPVA RYHSLVGSNI PAXDLTVNAR DATA SEQUENCE FGEMVMAVRD DRRRVCGFQF HPESILTTHG ARLLEQTLAW ALAK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.625 177.584 0.068 0.000 1.274 2 A CA 0.000 52.079 52.037 0.071 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 3 D N 1.052 121.467 120.400 0.025 0.000 2.381 3 D HA 0.632 5.266 4.640 -0.010 0.000 0.235 3 D C -0.805 175.499 176.300 0.007 0.000 1.068 3 D CA 0.302 54.324 54.000 0.037 0.000 0.832 3 D CB 1.041 41.865 40.800 0.039 0.000 1.101 3 D HN 0.462 nan 8.370 nan 0.000 0.515 4 I N 2.329 122.906 120.570 0.012 0.000 2.441 4 I HA 0.248 4.412 4.170 -0.010 0.000 0.295 4 I C -0.567 175.568 176.117 0.030 0.000 0.994 4 I CA -0.982 60.315 61.300 -0.004 0.000 1.144 4 I CB 2.225 40.206 38.000 -0.032 0.000 1.314 4 I HN 0.061 nan 8.210 nan 0.000 0.445 5 L N 7.509 128.747 121.223 0.024 0.000 2.276 5 L HA 0.437 4.771 4.340 -0.010 0.000 0.286 5 L C -1.153 175.743 176.870 0.043 0.000 1.024 5 L CA -0.639 54.238 54.840 0.061 0.000 0.826 5 L CB 1.267 43.334 42.059 0.013 0.000 1.211 5 L HN 0.448 nan 8.230 nan 0.000 0.422 6 L N 6.378 127.637 121.223 0.060 0.000 2.262 6 L HA 0.343 4.677 4.340 -0.010 0.000 0.288 6 L C -0.529 176.362 176.870 0.035 0.000 1.035 6 L CA -0.053 54.795 54.840 0.013 0.000 0.820 6 L CB 1.116 43.153 42.059 -0.037 0.000 1.204 6 L HN 0.512 nan 8.230 nan 0.000 0.424 7 L N 5.011 126.246 121.223 0.019 0.000 2.363 7 L HA 0.171 4.505 4.340 -0.010 0.000 0.286 7 L C -0.252 176.617 176.870 -0.002 0.000 1.106 7 L CA -0.120 54.737 54.840 0.028 0.000 0.859 7 L CB 0.528 42.590 42.059 0.004 0.000 1.223 7 L HN 0.652 nan 8.230 nan 0.000 0.446 8 D N 4.417 124.815 120.400 -0.002 0.000 2.359 8 D HA -0.027 4.607 4.640 -0.010 0.000 0.250 8 D C 0.513 176.808 176.300 -0.008 0.000 1.264 8 D CA 0.018 53.998 54.000 -0.033 0.000 0.911 8 D CB 0.456 41.226 40.800 -0.050 0.000 1.056 8 D HN 0.387 nan 8.370 nan 0.000 0.499 9 N N 3.480 122.174 118.700 -0.010 0.000 2.683 9 N HA -0.005 4.729 4.740 -0.010 0.000 0.256 9 N C 0.033 175.540 175.510 -0.004 0.000 1.270 9 N CA -0.009 53.040 53.050 -0.002 0.000 0.954 9 N CB 0.184 38.672 38.487 0.001 0.000 1.289 9 N HN 0.322 nan 8.380 nan 0.000 0.508 10 V N -0.232 119.679 119.914 -0.006 0.000 5.961 10 V HA -0.288 3.826 4.120 -0.010 0.000 0.311 10 V C 0.162 176.238 176.094 -0.031 0.000 0.552 10 V CA 0.850 63.146 62.300 -0.008 0.000 0.641 10 V CB -1.966 29.855 31.823 -0.003 0.000 0.286 10 V HN 0.426 nan 8.190 nan 0.000 0.939 11 D N -0.242 120.132 120.400 -0.044 0.000 2.326 11 D HA 0.648 5.282 4.640 -0.010 0.000 0.251 11 D C 0.957 177.179 176.300 -0.131 0.000 1.023 11 D CA 0.122 54.061 54.000 -0.102 0.000 0.966 11 D CB 1.924 42.682 40.800 -0.070 0.000 1.156 11 D HN 0.097 nan 8.370 nan 0.000 0.494 12 S N 0.473 115.974 115.700 -0.332 0.000 2.577 12 S HA 0.202 4.666 4.470 -0.010 0.000 0.219 12 S C 0.444 174.929 174.600 -0.192 0.000 0.962 12 S CA -0.299 57.718 58.200 -0.305 0.000 0.921 12 S CB -0.122 62.809 63.200 -0.449 0.000 0.789 12 S HN 0.435 nan 8.310 nan 0.000 0.497 13 F N 0.205 120.154 119.950 -0.002 0.000 2.724 13 F HA 0.157 4.679 4.527 -0.008 0.000 0.310 13 F C 1.921 177.718 175.800 -0.004 0.000 1.107 13 F CA -0.427 57.569 58.000 -0.006 0.000 1.218 13 F CB 0.242 39.210 39.000 -0.053 0.000 1.042 13 F HN 0.034 nan 8.300 nan 0.000 0.540 14 T N -0.162 114.447 114.554 0.092 0.000 2.652 14 T HA -0.245 4.099 4.350 -0.010 0.000 0.267 14 T C 1.438 176.007 174.700 -0.219 0.000 1.039 14 T CA 1.856 63.880 62.100 -0.126 0.000 1.153 14 T CB -0.407 68.277 68.868 -0.307 0.000 0.863 14 T HN 0.276 nan 8.240 nan 0.000 0.428 15 Y N 1.880 122.227 120.300 0.078 0.000 2.574 15 Y HA 0.010 4.552 4.550 -0.013 0.000 0.294 15 Y C 2.413 178.353 175.900 0.067 0.000 1.142 15 Y CA 0.146 58.283 58.100 0.062 0.000 1.314 15 Y CB -0.505 37.984 38.460 0.048 0.000 0.991 15 Y HN 0.199 nan 8.280 nan 0.000 0.555 16 N N -0.061 118.744 118.700 0.175 0.000 2.270 16 N HA -0.094 4.639 4.740 -0.010 0.000 0.181 16 N C 1.753 177.310 175.510 0.078 0.000 1.016 16 N CA 0.926 54.045 53.050 0.115 0.000 0.870 16 N CB -0.269 38.259 38.487 0.069 0.000 0.979 16 N HN 0.379 nan 8.380 nan 0.000 0.431 17 L N 0.279 121.538 121.223 0.060 0.000 2.023 17 L HA -0.082 4.252 4.340 -0.010 0.000 0.205 17 L C 2.250 179.148 176.870 0.046 0.000 1.073 17 L CA 0.672 55.536 54.840 0.040 0.000 0.745 17 L CB -0.545 41.520 42.059 0.010 0.000 0.900 17 L HN -0.084 nan 8.230 nan 0.000 0.435 18 V N 0.306 120.238 119.914 0.029 0.000 2.252 18 V HA -0.388 3.726 4.120 -0.010 0.000 0.249 18 V C 2.191 178.346 176.094 0.102 0.000 1.056 18 V CA 2.401 64.739 62.300 0.062 0.000 1.022 18 V CB -0.600 31.282 31.823 0.098 0.000 0.641 18 V HN 0.520 nan 8.190 nan 0.000 0.445 19 D N -0.192 120.277 120.400 0.116 0.000 2.144 19 D HA -0.229 4.405 4.640 -0.010 0.000 0.199 19 D C 2.322 178.669 176.300 0.078 0.000 0.984 19 D CA 1.640 55.698 54.000 0.097 0.000 0.834 19 D CB -0.104 40.750 40.800 0.090 0.000 0.955 19 D HN 0.735 nan 8.370 nan 0.000 0.465 20 Q N -0.357 119.489 119.800 0.077 0.000 2.245 20 Q HA -0.054 4.280 4.340 -0.010 0.000 0.201 20 Q C 2.237 178.299 176.000 0.103 0.000 0.955 20 Q CA 0.624 56.471 55.803 0.074 0.000 0.870 20 Q CB -0.258 28.519 28.738 0.066 0.000 0.945 20 Q HN 0.333 nan 8.270 nan 0.000 0.461 21 L N 0.553 121.853 121.223 0.128 0.000 2.005 21 L HA -0.072 4.262 4.340 -0.010 0.000 0.207 21 L C 2.680 179.669 176.870 0.197 0.000 1.072 21 L CA 1.325 56.297 54.840 0.220 0.000 0.744 21 L CB -0.345 41.806 42.059 0.153 0.000 0.895 21 L HN 0.143 nan 8.230 nan 0.000 0.433 22 R N -0.068 120.506 120.500 0.124 0.000 2.189 22 R HA -0.084 4.250 4.340 -0.010 0.000 0.223 22 R C 2.311 178.630 176.300 0.032 0.000 1.092 22 R CA 0.992 57.141 56.100 0.082 0.000 0.989 22 R CB -0.349 29.997 30.300 0.077 0.000 0.876 22 R HN 0.370 nan 8.270 nan 0.000 0.457 23 A N 0.322 123.161 122.820 0.033 0.000 1.929 23 A HA -0.063 4.251 4.320 -0.010 0.000 0.216 23 A C 2.022 179.588 177.584 -0.031 0.000 1.176 23 A CA 1.177 53.220 52.037 0.010 0.000 0.628 23 A CB -0.173 18.841 19.000 0.023 0.000 0.816 23 A HN 0.154 nan 8.150 nan 0.000 0.444 24 S N -1.452 114.218 115.700 -0.051 0.000 2.595 24 S HA 0.256 4.720 4.470 -0.010 0.000 0.235 24 S C 1.470 175.860 174.600 -0.350 0.000 0.974 24 S CA 1.073 59.173 58.200 -0.167 0.000 0.942 24 S CB -0.209 62.899 63.200 -0.153 0.000 0.766 24 S HN 1.582 nan 8.310 nan 0.000 0.536 25 G N 0.752 109.413 108.800 -0.232 0.000 2.176 25 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.232 25 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.232 25 G C -0.033 174.766 174.900 -0.168 0.000 0.986 25 G CA -0.224 44.760 45.100 -0.193 0.000 0.643 25 G HN 0.546 nan 8.290 nan 0.000 0.522 26 H N 0.499 119.587 119.070 0.031 0.000 2.603 26 H HA 0.467 5.016 4.556 -0.011 0.000 0.370 26 H C 0.768 176.117 175.328 0.034 0.000 1.225 26 H CA 0.758 56.826 56.048 0.032 0.000 1.410 26 H CB 0.763 30.544 29.762 0.033 0.000 1.495 26 H HN 0.637 nan 8.280 nan 0.000 0.602 27 Q N 0.798 120.705 119.800 0.178 0.000 2.256 27 Q HA 0.555 4.889 4.340 -0.010 0.000 0.257 27 Q C -1.668 174.393 176.000 0.103 0.000 0.936 27 Q CA -0.746 55.123 55.803 0.111 0.000 0.903 27 Q CB 1.238 30.028 28.738 0.086 0.000 1.263 27 Q HN 0.320 nan 8.270 nan 0.000 0.440 28 V N 3.597 123.564 119.914 0.088 0.000 2.841 28 V HA 0.626 4.740 4.120 -0.010 0.000 0.310 28 V C -0.717 175.418 176.094 0.069 0.000 1.090 28 V CA -0.742 61.601 62.300 0.072 0.000 0.930 28 V CB 1.994 33.855 31.823 0.065 0.000 1.014 28 V HN 0.746 nan 8.190 nan 0.000 0.425 29 V N 1.911 121.870 119.914 0.074 0.000 2.760 29 V HA 0.793 4.907 4.120 -0.010 0.000 0.309 29 V C -1.116 175.014 176.094 0.059 0.000 1.077 29 V CA -0.730 61.610 62.300 0.066 0.000 0.910 29 V CB 1.776 33.695 31.823 0.159 0.000 1.008 29 V HN 0.633 nan 8.190 nan 0.000 0.424 30 I N 4.887 125.414 120.570 -0.072 0.000 2.433 30 I HA 0.685 4.849 4.170 -0.010 0.000 0.292 30 I C -1.011 174.975 176.117 -0.218 0.000 1.001 30 I CA -0.476 60.781 61.300 -0.071 0.000 1.119 30 I CB 1.787 39.725 38.000 -0.103 0.000 1.289 30 I HN 0.621 nan 8.210 nan 0.000 0.438 31 Y N 4.565 124.856 120.300 -0.015 0.000 2.406 31 Y HA 0.557 5.101 4.550 -0.010 0.000 0.340 31 Y C 0.352 176.244 175.900 -0.013 0.000 0.975 31 Y CA -1.012 57.085 58.100 -0.006 0.000 1.056 31 Y CB 1.410 39.863 38.460 -0.011 0.000 1.210 31 Y HN 0.356 nan 8.280 nan 0.000 0.448 32 R N 1.117 121.691 120.500 0.123 0.000 2.827 32 R HA 0.004 4.338 4.340 -0.010 0.000 0.269 32 R C 1.037 177.384 176.300 0.078 0.000 1.048 32 R CA 0.191 56.335 56.100 0.074 0.000 1.173 32 R CB 0.368 30.700 30.300 0.052 0.000 1.070 32 R HN 0.933 nan 8.270 nan 0.000 0.498 33 N N 0.727 119.453 118.700 0.043 0.000 2.036 33 N HA -0.244 4.490 4.740 -0.010 0.000 0.195 33 N C 1.115 176.641 175.510 0.027 0.000 1.037 33 N CA 1.454 54.520 53.050 0.028 0.000 0.855 33 N CB 0.096 38.593 38.487 0.015 0.000 1.033 33 N HN 0.374 nan 8.380 nan 0.000 0.423 34 Q N 0.336 120.154 119.800 0.030 0.000 2.508 34 Q HA 0.005 4.339 4.340 -0.010 0.000 0.214 34 Q C 0.194 176.213 176.000 0.031 0.000 0.979 34 Q CA 0.477 56.295 55.803 0.025 0.000 0.911 34 Q CB 0.102 28.854 28.738 0.024 0.000 0.969 34 Q HN 0.387 nan 8.270 nan 0.000 0.504 35 I N 0.552 121.152 120.570 0.050 0.000 2.938 35 I HA 0.042 4.206 4.170 -0.010 0.000 0.285 35 I C 1.099 177.221 176.117 0.009 0.000 1.182 35 I CA 0.142 61.474 61.300 0.053 0.000 1.388 35 I CB -0.028 38.035 38.000 0.106 0.000 1.390 35 I HN 0.103 nan 8.210 nan 0.000 0.600 36 G N 2.780 111.576 108.800 -0.006 0.000 2.406 36 G HA2 0.334 4.288 3.960 -0.010 0.000 0.251 36 G HA3 0.334 4.288 3.960 -0.010 0.000 0.251 36 G C 0.924 175.792 174.900 -0.054 0.000 1.271 36 G CA 0.182 45.267 45.100 -0.025 0.000 0.859 36 G HN 0.868 nan 8.290 nan 0.000 0.540 37 A N 1.998 124.786 122.820 -0.053 0.000 1.903 37 A HA -0.135 4.179 4.320 -0.010 0.000 0.219 37 A C 2.229 179.757 177.584 -0.094 0.000 1.191 37 A CA 2.010 54.003 52.037 -0.073 0.000 0.638 37 A CB -0.403 18.561 19.000 -0.059 0.000 0.823 37 A HN 0.631 nan 8.150 nan 0.000 0.451 38 E N -0.296 119.858 120.200 -0.076 0.000 2.086 38 E HA -0.190 4.154 4.350 -0.010 0.000 0.200 38 E C 2.135 178.668 176.600 -0.112 0.000 1.012 38 E CA 1.740 58.091 56.400 -0.081 0.000 0.812 38 E CB -0.703 28.963 29.700 -0.056 0.000 0.743 38 E HN 0.465 nan 8.360 nan 0.000 0.453 39 V N 1.409 121.255 119.914 -0.113 0.000 2.759 39 V HA -0.200 3.913 4.120 -0.010 0.000 0.256 39 V C 2.277 178.205 176.094 -0.277 0.000 1.080 39 V CA 0.886 63.097 62.300 -0.149 0.000 1.101 39 V CB -0.380 31.387 31.823 -0.093 0.000 0.698 39 V HN 0.164 nan 8.190 nan 0.000 0.477 40 I N -0.168 120.236 120.570 -0.277 0.000 2.286 40 I HA -0.112 4.052 4.170 -0.010 0.000 0.245 40 I C 2.413 178.360 176.117 -0.283 0.000 1.104 40 I CA 1.293 62.374 61.300 -0.365 0.000 1.397 40 I CB -0.872 36.975 38.000 -0.255 0.000 1.072 40 I HN 0.202 nan 8.210 nan 0.000 0.417 41 I N 1.403 121.852 120.570 -0.202 0.000 2.099 41 I HA -0.278 3.886 4.170 -0.010 0.000 0.239 41 I C 2.523 178.512 176.117 -0.214 0.000 1.066 41 I CA 1.486 62.684 61.300 -0.170 0.000 1.324 41 I CB -1.604 36.321 38.000 -0.124 0.000 1.037 41 I HN 0.351 nan 8.210 nan 0.000 0.401 42 E N 0.623 120.686 120.200 -0.227 0.000 2.086 42 E HA -0.307 4.037 4.350 -0.010 0.000 0.200 42 E C 2.300 178.548 176.600 -0.587 0.000 1.012 42 E CA 1.655 57.865 56.400 -0.316 0.000 0.812 42 E CB -0.416 29.151 29.700 -0.222 0.000 0.743 42 E HN 0.278 nan 8.360 nan 0.000 0.453 43 R N 1.226 121.443 120.500 -0.471 0.000 2.092 43 R HA -0.039 4.295 4.340 -0.010 0.000 0.231 43 R C 2.252 178.380 176.300 -0.286 0.000 1.119 43 R CA 0.980 56.818 56.100 -0.436 0.000 0.970 43 R CB -0.486 29.616 30.300 -0.331 0.000 0.864 43 R HN 0.197 nan 8.270 nan 0.000 0.440 44 L N 0.285 121.368 121.223 -0.234 0.000 2.042 44 L HA -0.265 4.069 4.340 -0.010 0.000 0.210 44 L C 2.385 179.196 176.870 -0.098 0.000 1.076 44 L CA 1.811 56.572 54.840 -0.132 0.000 0.749 44 L CB -0.479 41.509 42.059 -0.118 0.000 0.893 44 L HN 0.306 nan 8.230 nan 0.000 0.432 45 Q N -1.048 118.666 119.800 -0.143 0.000 2.181 45 Q HA -0.195 4.139 4.340 -0.010 0.000 0.205 45 Q C 1.577 177.608 176.000 0.053 0.000 0.980 45 Q CA 1.150 56.913 55.803 -0.066 0.000 0.862 45 Q CB -0.226 28.462 28.738 -0.082 0.000 0.905 45 Q HN 0.528 nan 8.270 nan 0.000 0.429 46 H N -0.886 118.179 119.070 -0.009 0.000 2.556 46 H HA 0.198 4.747 4.556 -0.010 0.000 0.273 46 H C 0.264 175.598 175.328 0.009 0.000 1.030 46 H CA 0.544 56.594 56.048 0.003 0.000 1.156 46 H CB -0.373 29.398 29.762 0.014 0.000 1.326 46 H HN 0.276 nan 8.280 nan 0.000 0.609 50 Q N -0.336 119.470 119.800 0.011 0.000 2.404 50 Q HA -0.073 4.261 4.340 -0.010 0.000 0.299 50 Q C -2.558 173.442 176.000 0.001 0.000 1.407 50 Q CA 0.369 56.175 55.803 0.004 0.000 0.722 50 Q CB -1.566 27.180 28.738 0.013 0.000 1.079 50 Q HN 0.387 nan 8.270 nan 0.000 0.366 51 P HA 0.491 nan 4.420 nan 0.000 0.282 51 P C -0.424 176.860 177.300 -0.026 0.000 1.249 51 P CA -0.426 62.666 63.100 -0.013 0.000 0.806 51 P CB 1.656 33.346 31.700 -0.017 0.000 0.984 52 V N 3.379 123.275 119.914 -0.031 0.000 2.686 52 V HA 0.242 4.356 4.120 -0.010 0.000 0.306 52 V C 0.019 176.092 176.094 -0.035 0.000 1.065 52 V CA -0.834 61.444 62.300 -0.036 0.000 0.894 52 V CB 1.924 33.717 31.823 -0.051 0.000 1.004 52 V HN 0.461 nan 8.190 nan 0.000 0.424 53 L N 5.017 126.220 121.223 -0.034 0.000 2.334 53 L HA 0.742 5.076 4.340 -0.010 0.000 0.277 53 L C -0.399 176.450 176.870 -0.036 0.000 1.075 53 L CA 0.176 54.995 54.840 -0.035 0.000 0.804 53 L CB 1.234 43.270 42.059 -0.039 0.000 1.174 53 L HN 0.809 nan 8.230 nan 0.000 0.438 54 M N 5.615 125.194 119.600 -0.035 0.000 2.267 54 M HA 0.465 4.939 4.480 -0.010 0.000 0.289 54 M C -1.889 174.389 176.300 -0.037 0.000 1.043 54 M CA -0.513 54.761 55.300 -0.043 0.000 0.928 54 M CB 1.449 34.022 32.600 -0.045 0.000 1.613 54 M HN 0.528 nan 8.290 nan 0.000 0.450 55 L N 3.765 124.963 121.223 -0.043 0.000 2.275 55 L HA 0.505 4.839 4.340 -0.010 0.000 0.288 55 L C 0.396 177.245 176.870 -0.035 0.000 1.046 55 L CA -0.613 54.207 54.840 -0.034 0.000 0.805 55 L CB 1.473 43.513 42.059 -0.031 0.000 1.193 55 L HN 0.767 nan 8.230 nan 0.000 0.426 56 S N 3.511 119.194 115.700 -0.028 0.000 2.652 56 S HA 0.612 5.076 4.470 -0.010 0.000 0.270 56 S C -2.495 172.103 174.600 -0.004 0.000 1.243 56 S CA -1.243 56.943 58.200 -0.023 0.000 0.999 56 S CB 1.596 64.778 63.200 -0.031 0.000 0.973 56 S HN 0.264 nan 8.310 nan 0.000 0.544 57 P HA 0.618 nan 4.420 nan 0.000 0.275 57 P C 0.041 177.373 177.300 0.053 0.000 1.266 57 P CA 0.119 63.260 63.100 0.069 0.000 0.793 57 P CB 0.403 32.216 31.700 0.189 0.000 1.074 58 G N -1.007 107.835 108.800 0.071 0.000 2.339 58 G HA2 0.312 4.266 3.960 -0.010 0.000 0.302 58 G HA3 0.312 4.266 3.960 -0.010 0.000 0.302 58 G C -3.265 171.669 174.900 0.056 0.000 1.425 58 G CA -0.736 44.383 45.100 0.031 0.000 0.899 58 G HN 0.346 nan 8.290 nan 0.000 0.619 59 P HA 0.553 nan 4.420 nan 0.000 0.274 59 P C 0.854 178.175 177.300 0.034 0.000 1.256 59 P CA 1.229 64.359 63.100 0.049 0.000 0.795 59 P CB 0.991 32.709 31.700 0.030 0.000 1.038 60 G N 0.375 109.196 108.800 0.036 0.000 2.855 60 G HA2 -0.092 3.862 3.960 -0.010 0.000 0.352 60 G HA3 -0.092 3.862 3.960 -0.010 0.000 0.352 60 G C -0.237 174.669 174.900 0.010 0.000 1.415 60 G CA -0.161 44.952 45.100 0.021 0.000 0.871 60 G HN 0.854 nan 8.290 nan 0.000 0.543 61 T N -0.411 114.146 114.554 0.006 0.000 2.913 61 T HA 0.665 5.009 4.350 -0.010 0.000 0.287 61 T C -0.496 174.204 174.700 -0.001 0.000 1.008 61 T CA -0.611 61.488 62.100 -0.001 0.000 1.067 61 T CB 1.988 70.856 68.868 0.000 0.000 0.996 61 T HN 0.606 nan 8.240 nan 0.000 0.513 62 P HA -0.159 nan 4.420 nan 0.000 0.217 62 P C 1.431 178.728 177.300 -0.006 0.000 1.148 62 P CA 1.115 64.212 63.100 -0.005 0.000 0.834 62 P CB -0.050 31.646 31.700 -0.007 0.000 0.783 63 S N 0.043 115.740 115.700 -0.005 0.000 2.414 63 S HA -0.069 4.395 4.470 -0.010 0.000 0.227 63 S C 1.493 176.090 174.600 -0.006 0.000 1.022 63 S CA 0.966 59.162 58.200 -0.007 0.000 0.958 63 S CB -0.511 62.686 63.200 -0.005 0.000 0.797 63 S HN 0.369 nan 8.310 nan 0.000 0.493 64 E N 1.223 121.421 120.200 -0.002 0.000 2.445 64 E HA 0.249 4.593 4.350 -0.010 0.000 0.189 64 E C 0.300 176.900 176.600 -0.000 0.000 1.069 64 E CA -0.129 56.271 56.400 -0.001 0.000 0.871 64 E CB 0.168 29.869 29.700 0.002 0.000 0.991 64 E HN 0.347 nan 8.360 nan 0.000 0.481 65 A N 1.300 124.119 122.820 -0.002 0.000 3.078 65 A HA 0.531 4.845 4.320 -0.010 0.000 0.279 65 A C 1.147 178.729 177.584 -0.003 0.000 1.594 65 A CA 0.206 52.242 52.037 -0.001 0.000 1.301 65 A CB -0.997 18.003 19.000 -0.001 0.000 1.162 65 A HN 0.273 nan 8.150 nan 0.000 0.585 66 G N 0.431 109.231 108.800 -0.001 0.000 2.627 66 G HA2 -0.445 3.509 3.960 -0.010 0.000 0.312 66 G HA3 -0.445 3.509 3.960 -0.010 0.000 0.312 66 G C 1.394 176.289 174.900 -0.009 0.000 1.299 66 G CA 1.204 46.303 45.100 -0.002 0.000 0.989 66 G HN 2.006 nan 8.290 nan 0.000 0.547 67 C N -0.186 119.107 119.300 -0.012 0.000 2.573 67 C HA 0.620 5.074 4.460 -0.010 0.000 0.273 67 C C 2.553 177.527 174.990 -0.028 0.000 1.346 67 C CA 1.191 60.196 59.018 -0.022 0.000 1.702 67 C CB -1.591 26.132 27.740 -0.028 0.000 1.751 67 C HN 0.704 nan 8.230 nan 0.000 0.583 68 M N 2.430 122.017 119.600 -0.022 0.000 2.065 68 M HA 0.001 4.475 4.480 -0.010 0.000 0.259 68 M C -0.727 175.554 176.300 -0.031 0.000 1.069 68 M CA 2.350 57.634 55.300 -0.026 0.000 1.110 68 M CB -1.004 31.585 32.600 -0.019 0.000 1.328 68 M HN 0.147 nan 8.290 nan 0.000 0.405 69 P HA -0.218 nan 4.420 nan 0.000 0.213 69 P C 1.104 178.378 177.300 -0.043 0.000 1.170 69 P CA 1.571 64.651 63.100 -0.033 0.000 0.902 69 P CB -0.276 31.408 31.700 -0.027 0.000 0.789 70 E N -0.746 119.430 120.200 -0.040 0.000 2.070 70 E HA -0.229 4.115 4.350 -0.010 0.000 0.197 70 E C 1.915 178.483 176.600 -0.053 0.000 1.004 70 E CA 1.137 57.510 56.400 -0.045 0.000 0.805 70 E CB -0.581 29.095 29.700 -0.040 0.000 0.744 70 E HN -0.001 nan 8.360 nan 0.000 0.451 71 L N 0.796 121.987 121.223 -0.052 0.000 2.079 71 L HA -0.197 4.137 4.340 -0.010 0.000 0.210 71 L C 2.252 179.085 176.870 -0.062 0.000 1.081 71 L CA 1.341 56.145 54.840 -0.059 0.000 0.752 71 L CB -0.379 41.646 42.059 -0.057 0.000 0.896 71 L HN 0.196 nan 8.230 nan 0.000 0.433 72 L N -2.111 119.076 121.223 -0.060 0.000 2.007 72 L HA -0.210 4.124 4.340 -0.010 0.000 0.205 72 L C 2.548 179.359 176.870 -0.098 0.000 1.073 72 L CA 0.834 55.632 54.840 -0.070 0.000 0.744 72 L CB -0.515 41.507 42.059 -0.063 0.000 0.898 72 L HN 0.172 nan 8.230 nan 0.000 0.435 73 Q N 0.134 119.877 119.800 -0.095 0.000 2.156 73 Q HA -0.264 4.070 4.340 -0.010 0.000 0.211 73 Q C 2.242 178.184 176.000 -0.096 0.000 0.995 73 Q CA 1.963 57.703 55.803 -0.104 0.000 0.877 73 Q CB -0.131 28.559 28.738 -0.079 0.000 0.920 73 Q HN 0.251 nan 8.270 nan 0.000 0.416 74 R N -1.515 118.938 120.500 -0.080 0.000 2.223 74 R HA 0.186 4.520 4.340 -0.010 0.000 0.198 74 R C 1.349 177.606 176.300 -0.071 0.000 0.984 74 R CA 0.447 56.504 56.100 -0.071 0.000 1.018 74 R CB 0.351 30.613 30.300 -0.064 0.000 0.945 74 R HN 0.211 nan 8.270 nan 0.000 0.479 75 L N -0.454 120.725 121.223 -0.073 0.000 2.664 75 L HA 0.260 4.594 4.340 -0.010 0.000 0.233 75 L C 0.224 177.058 176.870 -0.060 0.000 1.113 75 L CA -0.232 54.569 54.840 -0.064 0.000 0.896 75 L CB 0.254 42.277 42.059 -0.060 0.000 1.163 75 L HN -0.113 nan 8.230 nan 0.000 0.497 76 R N 0.966 121.417 120.500 -0.080 0.000 2.480 76 R HA 0.219 4.553 4.340 -0.010 0.000 0.303 76 R C 1.220 177.485 176.300 -0.059 0.000 0.985 76 R CA 1.068 57.121 56.100 -0.079 0.000 1.051 76 R CB 0.145 30.334 30.300 -0.186 0.000 0.935 76 R HN 0.315 nan 8.270 nan 0.000 0.410 77 G N 1.946 110.730 108.800 -0.026 0.000 2.217 77 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.246 77 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.246 77 G C 0.867 175.746 174.900 -0.035 0.000 0.990 77 G CA 0.038 45.123 45.100 -0.026 0.000 0.627 77 G HN 0.569 nan 8.290 nan 0.000 0.522 78 Q N -0.282 119.494 119.800 -0.040 0.000 2.204 78 Q HA 0.356 4.690 4.340 -0.010 0.000 0.198 78 Q C 1.562 177.538 176.000 -0.041 0.000 0.946 78 Q CA 1.595 57.373 55.803 -0.042 0.000 0.859 78 Q CB 0.280 28.991 28.738 -0.046 0.000 0.946 78 Q HN 1.133 nan 8.270 nan 0.000 0.474 79 L N -3.071 118.129 121.223 -0.039 0.000 2.671 79 L HA 0.643 4.977 4.340 -0.010 0.000 0.259 79 L C -2.977 173.873 176.870 -0.033 0.000 1.021 79 L CA -2.335 52.481 54.840 -0.040 0.000 0.871 79 L CB 2.268 44.304 42.059 -0.039 0.000 1.472 79 L HN -0.284 nan 8.230 nan 0.000 0.410 80 P HA 0.350 nan 4.420 nan 0.000 0.276 80 P C -0.960 176.341 177.300 0.002 0.000 1.243 80 P CA 0.313 63.404 63.100 -0.014 0.000 0.768 80 P CB 0.905 32.588 31.700 -0.029 0.000 0.856 81 I N 4.536 125.118 120.570 0.021 0.000 2.362 81 I HA 0.383 4.546 4.170 -0.010 0.000 0.289 81 I C 0.398 176.509 176.117 -0.010 0.000 0.994 81 I CA -0.817 60.484 61.300 0.002 0.000 1.158 81 I CB 1.381 39.384 38.000 0.004 0.000 1.315 81 I HN 0.148 nan 8.210 nan 0.000 0.451 82 I N 5.339 125.878 120.570 -0.052 0.000 2.339 82 I HA 0.451 4.615 4.170 -0.010 0.000 0.290 82 I C 0.537 176.579 176.117 -0.125 0.000 0.994 82 I CA -0.141 61.082 61.300 -0.129 0.000 1.191 82 I CB 1.601 39.512 38.000 -0.147 0.000 1.343 82 I HN 0.640 nan 8.210 nan 0.000 0.458 83 G N 7.544 116.255 108.800 -0.148 0.000 2.416 83 G HA2 0.656 4.610 3.960 -0.010 0.000 0.324 83 G HA3 0.656 4.610 3.960 -0.010 0.000 0.324 83 G C -0.682 174.166 174.900 -0.086 0.000 1.194 83 G CA -0.381 44.663 45.100 -0.093 0.000 0.922 83 G HN 0.336 nan 8.290 nan 0.000 0.467 84 I N 1.931 122.459 120.570 -0.070 0.000 2.378 84 I HA 0.290 4.454 4.170 -0.010 0.000 0.291 84 I C 1.345 177.405 176.117 -0.094 0.000 0.992 84 I CA -0.426 60.812 61.300 -0.104 0.000 1.154 84 I CB 0.241 38.164 38.000 -0.129 0.000 1.315 84 I HN 0.766 nan 8.210 nan 0.000 0.448 85 C N 4.670 123.902 119.300 -0.113 0.000 5.873 85 C HA -0.348 4.106 4.460 -0.010 0.000 0.327 85 C C 2.439 177.469 174.990 0.067 0.000 2.428 85 C CA 1.996 61.001 59.018 -0.021 0.000 2.193 85 C CB -1.570 26.157 27.740 -0.021 0.000 3.236 85 C HN 0.912 nan 8.230 nan 0.000 0.269 86 L N 2.017 123.271 121.223 0.053 0.000 2.127 86 L HA 0.173 4.507 4.340 -0.010 0.000 0.211 86 L C 2.272 179.157 176.870 0.026 0.000 1.089 86 L CA 3.186 58.047 54.840 0.035 0.000 0.757 86 L CB -1.032 41.045 42.059 0.031 0.000 0.899 86 L HN 0.773 nan 8.230 nan 0.000 0.434 87 G N -1.384 107.425 108.800 0.015 0.000 2.480 87 G HA2 -0.368 3.586 3.960 -0.010 0.000 0.216 87 G HA3 -0.368 3.586 3.960 -0.010 0.000 0.216 87 G C 1.656 176.556 174.900 -0.001 0.000 1.200 87 G CA 0.891 45.988 45.100 -0.005 0.000 0.782 87 G HN 0.635 nan 8.290 nan 0.000 0.554 88 H N 0.893 119.917 119.070 -0.075 0.000 2.390 88 H HA -0.077 4.474 4.556 -0.009 0.000 0.298 88 H C 2.401 177.710 175.328 -0.032 0.000 1.106 88 H CA 2.073 58.077 56.048 -0.073 0.000 1.297 88 H CB -0.153 29.558 29.762 -0.085 0.000 1.375 88 H HN 0.460 nan 8.280 nan 0.000 0.509 89 Q N 0.138 119.950 119.800 0.021 0.000 2.083 89 Q HA -0.004 4.330 4.340 -0.010 0.000 0.198 89 Q C 2.731 178.691 176.000 -0.067 0.000 0.969 89 Q CA 1.304 57.096 55.803 -0.018 0.000 0.838 89 Q CB -0.096 28.674 28.738 0.052 0.000 0.900 89 Q HN 0.541 nan 8.270 nan 0.000 0.436 90 A N 1.083 123.879 122.820 -0.040 0.000 1.883 90 A HA -0.228 4.086 4.320 -0.010 0.000 0.217 90 A C 2.070 179.635 177.584 -0.031 0.000 1.186 90 A CA 1.396 53.416 52.037 -0.029 0.000 0.624 90 A CB -0.853 18.134 19.000 -0.022 0.000 0.822 90 A HN 0.338 nan 8.150 nan 0.000 0.444 91 I N -0.534 120.002 120.570 -0.058 0.000 2.091 91 I HA -0.300 3.864 4.170 -0.010 0.000 0.239 91 I C 2.425 178.566 176.117 0.039 0.000 1.061 91 I CA 1.704 63.005 61.300 0.001 0.000 1.317 91 I CB -0.589 37.360 38.000 -0.085 0.000 1.031 91 I HN 0.194 nan 8.210 nan 0.000 0.401 92 V N 0.630 120.466 119.914 -0.131 0.000 2.231 92 V HA -0.358 3.756 4.120 -0.010 0.000 0.250 92 V C 2.428 178.538 176.094 0.027 0.000 1.058 92 V CA 2.224 64.472 62.300 -0.087 0.000 1.022 92 V CB -0.718 31.014 31.823 -0.152 0.000 0.640 92 V HN 0.449 nan 8.190 nan 0.000 0.445 93 E N -0.285 119.919 120.200 0.006 0.000 2.130 93 E HA -0.263 4.081 4.350 -0.010 0.000 0.196 93 E C 2.232 178.852 176.600 0.033 0.000 0.998 93 E CA 1.350 57.761 56.400 0.019 0.000 0.806 93 E CB -0.305 29.396 29.700 0.002 0.000 0.738 93 E HN 0.624 nan 8.360 nan 0.000 0.459 94 A N -0.084 122.762 122.820 0.044 0.000 2.070 94 A HA -0.147 4.167 4.320 -0.010 0.000 0.220 94 A C 1.051 178.610 177.584 -0.042 0.000 1.159 94 A CA 1.069 53.099 52.037 -0.012 0.000 0.656 94 A CB -0.246 18.736 19.000 -0.030 0.000 0.800 94 A HN 0.287 nan 8.150 nan 0.000 0.453 95 Y N -1.416 118.860 120.300 -0.040 0.000 2.636 95 Y HA 0.416 4.959 4.550 -0.010 0.000 0.260 95 Y C 1.584 177.471 175.900 -0.022 0.000 1.177 95 Y CA 0.082 58.165 58.100 -0.029 0.000 1.209 95 Y CB 0.480 38.922 38.460 -0.029 0.000 1.166 95 Y HN 0.380 nan 8.280 nan 0.000 0.531 96 G N -0.736 108.129 108.800 0.108 0.000 2.194 96 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.236 96 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.236 96 G C 1.027 175.955 174.900 0.048 0.000 0.987 96 G CA -0.125 45.013 45.100 0.063 0.000 0.635 96 G HN 0.718 nan 8.290 nan 0.000 0.520 97 G N -1.214 107.616 108.800 0.049 0.000 2.393 97 G HA2 0.419 4.373 3.960 -0.010 0.000 0.268 97 G HA3 0.419 4.373 3.960 -0.010 0.000 0.268 97 G C 0.561 175.476 174.900 0.024 0.000 1.472 97 G CA 1.624 46.741 45.100 0.030 0.000 1.059 97 G HN 0.566 nan 8.290 nan 0.000 0.555 98 Q N -3.091 116.724 119.800 0.024 0.000 1.633 98 Q HA 0.328 4.662 4.340 -0.010 0.000 0.145 98 Q C 0.250 176.267 176.000 0.029 0.000 0.419 98 Q CA 0.601 56.419 55.803 0.024 0.000 0.716 98 Q CB 0.357 29.111 28.738 0.027 0.000 0.787 98 Q HN 0.909 nan 8.270 nan 0.000 0.206 99 V N -1.084 118.854 119.914 0.041 0.000 3.708 99 V HA -0.097 4.017 4.120 -0.010 0.000 0.529 99 V C 1.039 177.155 176.094 0.037 0.000 0.682 99 V CA 1.614 63.947 62.300 0.054 0.000 2.088 99 V CB -1.952 29.922 31.823 0.084 0.000 2.494 99 V HN 1.107 nan 8.190 nan 0.000 0.516 100 G N -0.841 107.982 108.800 0.037 0.000 2.640 100 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.226 100 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.226 100 G C 0.065 174.981 174.900 0.026 0.000 1.222 100 G CA 1.155 46.263 45.100 0.013 0.000 0.729 100 G HN 1.714 nan 8.290 nan 0.000 0.516 101 Q N 0.540 120.359 119.800 0.031 0.000 2.549 101 Q HA 0.365 4.699 4.340 -0.010 0.000 0.347 101 Q C 0.996 177.024 176.000 0.046 0.000 1.081 101 Q CA 2.060 57.884 55.803 0.035 0.000 1.093 101 Q CB -0.015 28.742 28.738 0.031 0.000 1.067 101 Q HN 2.182 nan 8.270 nan 0.000 0.398 102 A N 2.521 125.370 122.820 0.047 0.000 2.734 102 A HA -0.143 4.171 4.320 -0.010 0.000 0.296 102 A C 0.709 178.342 177.584 0.081 0.000 1.474 102 A CA 0.507 52.577 52.037 0.056 0.000 0.735 102 A CB -1.995 17.033 19.000 0.046 0.000 1.062 102 A HN 0.997 nan 8.150 nan 0.000 0.463 103 G N -0.023 108.839 108.800 0.103 0.000 2.924 103 G HA2 0.386 4.340 3.960 -0.010 0.000 0.273 103 G HA3 0.386 4.340 3.960 -0.010 0.000 0.273 103 G C 0.747 175.764 174.900 0.196 0.000 0.734 103 G CA 0.476 45.688 45.100 0.186 0.000 2.065 103 G HN 0.647 nan 8.290 nan 0.000 0.580 104 E N 1.342 121.617 120.200 0.125 0.000 1.987 104 E HA 0.056 4.399 4.350 -0.010 0.000 0.198 104 E C 1.331 177.960 176.600 0.049 0.000 0.968 104 E CA 0.624 57.069 56.400 0.074 0.000 0.867 104 E CB -0.272 29.455 29.700 0.045 0.000 0.819 104 E HN 0.558 nan 8.360 nan 0.000 0.516 105 I N -1.511 119.073 120.570 0.024 0.000 9.105 105 I HA -0.327 3.837 4.170 -0.010 0.000 0.309 105 I C 0.464 176.551 176.117 -0.050 0.000 1.903 105 I CA 0.276 61.562 61.300 -0.024 0.000 2.022 105 I CB -0.906 37.047 38.000 -0.078 0.000 3.953 105 I HN 0.341 nan 8.210 nan 0.000 0.194 106 L N -1.675 119.506 121.223 -0.069 0.000 1.798 106 L HA 0.178 4.512 4.340 -0.010 0.000 0.151 106 L C 0.258 177.124 176.870 -0.006 0.000 1.705 106 L CA -0.501 54.305 54.840 -0.058 0.000 1.031 106 L CB -0.260 41.725 42.059 -0.123 0.000 1.661 106 L HN 0.823 nan 8.230 nan 0.000 0.400 107 H N 0.191 119.221 119.070 -0.066 0.000 3.189 107 H HA -0.191 4.360 4.556 -0.008 0.000 0.337 107 H C 0.923 176.190 175.328 -0.102 0.000 1.134 107 H CA 0.384 56.389 56.048 -0.071 0.000 1.295 107 H CB 0.344 30.075 29.762 -0.053 0.000 1.169 107 H HN 0.706 nan 8.280 nan 0.000 0.606 108 G N 1.766 110.547 108.800 -0.032 0.000 2.663 108 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.212 108 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.212 108 G C 0.144 174.974 174.900 -0.117 0.000 1.142 108 G CA 1.092 46.131 45.100 -0.101 0.000 0.762 108 G HN 0.659 nan 8.290 nan 0.000 0.551 109 K N -2.643 117.690 120.400 -0.112 0.000 1.421 109 K HA -0.006 4.308 4.320 -0.010 0.000 0.718 109 K C 0.318 176.826 176.600 -0.153 0.000 1.762 109 K CA 1.064 57.252 56.287 -0.165 0.000 1.298 109 K CB -0.986 31.352 32.500 -0.271 0.000 2.292 109 K HN 1.719 nan 8.250 nan 0.000 0.525 110 A N -0.684 122.027 122.820 -0.181 0.000 2.887 110 A HA 0.160 4.474 4.320 -0.010 0.000 0.558 110 A C -0.502 176.960 177.584 -0.204 0.000 0.649 110 A CA 0.123 52.056 52.037 -0.173 0.000 0.469 110 A CB -1.240 17.682 19.000 -0.130 0.000 3.149 110 A HN 0.631 nan 8.150 nan 0.000 0.476 111 S N 0.962 116.478 115.700 -0.307 0.000 2.442 111 S HA 0.700 5.164 4.470 -0.010 0.000 0.297 111 S C 0.581 174.959 174.600 -0.369 0.000 1.131 111 S CA 0.195 58.111 58.200 -0.474 0.000 1.092 111 S CB 1.567 64.227 63.200 -0.901 0.000 0.998 111 S HN 2.078 nan 8.310 nan 0.000 0.478 112 A N 4.265 126.975 122.820 -0.184 0.000 2.343 112 A HA 0.534 4.848 4.320 -0.010 0.000 0.305 112 A C 0.326 177.916 177.584 0.009 0.000 1.308 112 A CA -0.689 51.300 52.037 -0.079 0.000 0.949 112 A CB -0.593 18.408 19.000 0.002 0.000 1.148 112 A HN 0.876 nan 8.150 nan 0.000 0.545 113 I N 0.201 120.717 120.570 -0.090 0.000 2.577 113 I HA 0.755 4.919 4.170 -0.010 0.000 0.300 113 I C 0.298 176.420 176.117 0.009 0.000 0.990 113 I CA -0.782 60.517 61.300 -0.002 0.000 1.283 113 I CB 1.853 39.769 38.000 -0.141 0.000 1.411 113 I HN 0.485 nan 8.210 nan 0.000 0.515 114 A N 5.031 127.866 122.820 0.025 0.000 2.276 114 A HA 0.580 4.894 4.320 -0.010 0.000 0.316 114 A C -0.175 177.353 177.584 -0.093 0.000 1.229 114 A CA -0.601 51.412 52.037 -0.039 0.000 0.851 114 A CB 0.196 19.165 19.000 -0.053 0.000 1.165 114 A HN 0.968 nan 8.150 nan 0.000 0.513 115 H N 0.782 119.633 119.070 -0.363 0.000 2.994 115 H HA 0.535 5.085 4.556 -0.010 0.000 0.276 115 H C -0.796 174.360 175.328 -0.287 0.000 1.575 115 H CA -0.113 55.600 56.048 -0.558 0.000 1.583 115 H CB 0.579 29.506 29.762 -1.392 0.000 1.735 115 H HN 0.534 nan 8.280 nan 0.000 0.901 116 D N -2.639 117.696 120.400 -0.109 0.000 2.402 116 D HA 0.159 4.793 4.640 -0.010 0.000 0.216 116 D C 1.269 177.561 176.300 -0.013 0.000 1.128 116 D CA 0.110 54.075 54.000 -0.058 0.000 0.833 116 D CB -0.122 40.699 40.800 0.036 0.000 0.971 116 D HN 0.976 nan 8.370 nan 0.000 0.503 117 G N 0.009 108.827 108.800 0.029 0.000 2.233 117 G HA2 -0.330 3.624 3.960 -0.010 0.000 0.270 117 G HA3 -0.330 3.624 3.960 -0.010 0.000 0.270 117 G C -0.117 174.916 174.900 0.222 0.000 1.011 117 G CA 0.602 45.794 45.100 0.155 0.000 0.762 117 G HN 0.497 nan 8.290 nan 0.000 0.511 118 E N -1.453 118.914 120.200 0.278 0.000 2.320 118 E HA 0.610 4.954 4.350 -0.010 0.000 0.264 118 E C 1.215 177.950 176.600 0.224 0.000 0.923 118 E CA -0.516 56.016 56.400 0.220 0.000 0.796 118 E CB 1.355 31.159 29.700 0.173 0.000 1.262 118 E HN 1.037 nan 8.360 nan 0.000 0.428 119 G N 1.207 110.119 108.800 0.185 0.000 2.660 119 G HA2 -0.447 3.507 3.960 -0.010 0.000 0.321 119 G HA3 -0.447 3.507 3.960 -0.010 0.000 0.321 119 G C 0.941 175.866 174.900 0.041 0.000 1.246 119 G CA 1.304 46.497 45.100 0.155 0.000 1.000 119 G HN 0.557 nan 8.290 nan 0.000 0.550 120 M N -0.560 118.897 119.600 -0.237 0.000 2.108 120 M HA 0.210 4.684 4.480 -0.010 0.000 0.261 120 M C 2.218 178.435 176.300 -0.139 0.000 1.066 120 M CA 2.119 57.273 55.300 -0.243 0.000 1.107 120 M CB -0.736 31.576 32.600 -0.480 0.000 1.356 120 M HN 0.248 nan 8.290 nan 0.000 0.406 121 F N 1.192 121.139 119.950 -0.006 0.000 2.722 121 F HA 0.249 4.769 4.527 -0.012 0.000 0.298 121 F C 1.309 177.165 175.800 0.094 0.000 1.175 121 F CA -0.331 57.657 58.000 -0.020 0.000 1.462 121 F CB -1.309 37.715 39.000 0.038 0.000 1.111 121 F HN 0.057 nan 8.300 nan 0.000 0.592 122 A N -0.068 122.895 122.820 0.239 0.000 2.492 122 A HA 0.452 4.765 4.320 -0.010 0.000 0.254 122 A C 1.515 179.187 177.584 0.147 0.000 1.091 122 A CA 0.535 52.686 52.037 0.190 0.000 0.768 122 A CB -0.619 18.467 19.000 0.143 0.000 1.028 122 A HN 0.835 nan 8.150 nan 0.000 0.498 123 G N 1.555 110.439 108.800 0.141 0.000 2.176 123 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.253 123 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.253 123 G C 0.179 175.134 174.900 0.091 0.000 0.979 123 G CA 0.405 45.560 45.100 0.091 0.000 0.641 123 G HN 0.622 nan 8.290 nan 0.000 0.530 124 M N 1.218 120.921 119.600 0.171 0.000 2.277 124 M HA 0.684 5.158 4.480 -0.010 0.000 0.350 124 M C 1.018 177.450 176.300 0.220 0.000 1.180 124 M CA -0.754 54.636 55.300 0.149 0.000 1.103 124 M CB 0.674 33.336 32.600 0.103 0.000 1.577 124 M HN 0.707 nan 8.290 nan 0.000 0.459 125 A N 3.368 126.261 122.820 0.122 0.000 2.586 125 A HA 0.135 4.449 4.320 -0.010 0.000 0.231 125 A C 0.186 177.909 177.584 0.233 0.000 1.055 125 A CA 0.312 52.418 52.037 0.116 0.000 0.756 125 A CB -0.309 18.737 19.000 0.077 0.000 0.988 125 A HN 0.846 nan 8.150 nan 0.000 0.509 126 N N 1.130 119.889 118.700 0.098 0.000 2.519 126 N HA 0.489 5.223 4.740 -0.010 0.000 0.291 126 N C -2.560 172.929 175.510 -0.036 0.000 1.107 126 N CA -1.165 51.888 53.050 0.004 0.000 0.904 126 N CB 1.439 39.727 38.487 -0.331 0.000 1.500 126 N HN 0.564 nan 8.380 nan 0.000 0.510 127 P HA 0.172 nan 4.420 nan 0.000 0.271 127 P C -1.072 176.255 177.300 0.044 0.000 1.244 127 P CA -0.492 62.618 63.100 0.017 0.000 0.793 127 P CB 0.792 32.502 31.700 0.016 0.000 0.984 128 L N 2.156 123.386 121.223 0.012 0.000 2.319 128 L HA 0.469 4.803 4.340 -0.010 0.000 0.281 128 L C -2.611 174.168 176.870 -0.151 0.000 1.005 128 L CA -2.413 52.393 54.840 -0.056 0.000 0.828 128 L CB 1.771 43.749 42.059 -0.135 0.000 1.227 128 L HN 0.202 nan 8.230 nan 0.000 0.415 129 P HA 0.215 nan 4.420 nan 0.000 0.276 129 P C -1.181 175.977 177.300 -0.237 0.000 1.253 129 P CA -0.026 62.978 63.100 -0.161 0.000 0.766 129 P CB 1.209 32.849 31.700 -0.101 0.000 0.845 130 V N 0.477 120.201 119.914 -0.318 0.000 2.925 130 V HA 0.840 4.954 4.120 -0.010 0.000 0.311 130 V C -0.405 175.561 176.094 -0.214 0.000 1.104 130 V CA -1.571 60.517 62.300 -0.353 0.000 0.954 130 V CB 1.681 32.997 31.823 -0.845 0.000 1.022 130 V HN 0.581 nan 8.190 nan 0.000 0.427 131 A N 3.842 126.627 122.820 -0.059 0.000 2.454 131 A HA 0.742 5.056 4.320 -0.010 0.000 0.260 131 A C 0.292 177.956 177.584 0.133 0.000 1.106 131 A CA -0.291 51.747 52.037 0.002 0.000 0.780 131 A CB 0.059 19.128 19.000 0.115 0.000 1.044 131 A HN 0.904 nan 8.150 nan 0.000 0.498 132 R N 1.274 121.749 120.500 -0.043 0.000 2.599 132 R HA 0.453 4.787 4.340 -0.010 0.000 0.295 132 R C -1.228 174.964 176.300 -0.181 0.000 0.963 132 R CA -0.370 55.767 56.100 0.062 0.000 0.883 132 R CB 1.325 31.594 30.300 -0.051 0.000 1.171 132 R HN 0.809 nan 8.270 nan 0.000 0.450 133 Y N 0.665 120.987 120.300 0.036 0.000 2.557 133 Y HA 0.308 4.846 4.550 -0.020 0.000 0.247 133 Y C -0.115 175.547 175.900 -0.396 0.000 1.164 133 Y CA -0.073 57.929 58.100 -0.164 0.000 1.218 133 Y CB 0.638 38.974 38.460 -0.207 0.000 1.210 133 Y HN 0.390 nan 8.280 nan 0.000 0.529 134 H N -1.649 117.516 119.070 0.158 0.000 2.974 134 H HA 0.411 4.963 4.556 -0.007 0.000 0.366 134 H C -0.861 174.522 175.328 0.093 0.000 1.155 134 H CA -0.683 55.443 56.048 0.129 0.000 1.186 134 H CB 2.427 32.290 29.762 0.168 0.000 1.799 134 H HN -0.055 nan 8.280 nan 0.000 0.541 135 S N 0.972 116.817 115.700 0.243 0.000 2.786 135 S HA 0.599 5.063 4.470 -0.010 0.000 0.307 135 S C 0.766 175.454 174.600 0.147 0.000 1.121 135 S CA -0.198 58.100 58.200 0.163 0.000 0.975 135 S CB 0.550 63.817 63.200 0.111 0.000 1.220 135 S HN 0.594 nan 8.310 nan 0.000 0.550 136 L N -0.145 121.149 121.223 0.118 0.000 5.747 136 L HA -0.322 4.012 4.340 -0.010 0.000 0.053 136 L C -0.199 176.723 176.870 0.086 0.000 2.145 136 L CA 1.469 56.364 54.840 0.092 0.000 1.809 136 L CB -1.879 40.223 42.059 0.072 0.000 2.595 136 L HN 0.763 nan 8.230 nan 0.000 0.922 137 V N -2.196 117.759 119.914 0.068 0.000 3.281 137 V HA -0.073 4.041 4.120 -0.010 0.000 0.473 137 V C 0.935 177.059 176.094 0.050 0.000 0.682 137 V CA 0.556 62.890 62.300 0.058 0.000 2.014 137 V CB -1.034 30.828 31.823 0.065 0.000 2.472 137 V HN 1.113 nan 8.190 nan 0.000 0.499 138 G N 1.753 110.578 108.800 0.040 0.000 2.505 138 G HA2 0.275 4.229 3.960 -0.010 0.000 0.214 138 G HA3 0.275 4.229 3.960 -0.010 0.000 0.214 138 G C 0.653 175.577 174.900 0.040 0.000 1.237 138 G CA 1.568 46.688 45.100 0.035 0.000 0.802 138 G HN 2.545 nan 8.290 nan 0.000 0.549 139 S N -1.718 114.006 115.700 0.040 0.000 3.339 139 S HA -0.211 4.253 4.470 -0.010 0.000 0.856 139 S C -0.547 174.077 174.600 0.041 0.000 1.139 139 S CA 0.824 59.052 58.200 0.046 0.000 1.044 139 S CB -0.963 62.274 63.200 0.063 0.000 0.721 139 S HN 1.017 nan 8.310 nan 0.000 0.267 140 N N 2.565 121.289 118.700 0.038 0.000 2.249 140 N HA 0.696 5.430 4.740 -0.010 0.000 0.296 140 N C -1.119 174.411 175.510 0.034 0.000 1.051 140 N CA -0.902 52.168 53.050 0.033 0.000 0.815 140 N CB 0.633 39.137 38.487 0.027 0.000 1.487 140 N HN 0.488 nan 8.380 nan 0.000 0.475 141 I N 2.985 123.574 120.570 0.032 0.000 2.493 141 I HA 0.490 4.654 4.170 -0.010 0.000 0.298 141 I C -2.126 174.002 176.117 0.018 0.000 0.998 141 I CA -2.542 58.774 61.300 0.026 0.000 1.137 141 I CB 0.855 38.876 38.000 0.034 0.000 1.310 141 I HN 0.527 nan 8.210 nan 0.000 0.445 142 P HA 0.452 nan 4.420 nan 0.000 0.294 142 P C -0.275 177.025 177.300 0.000 0.000 1.294 142 P CA -0.460 62.649 63.100 0.015 0.000 0.827 142 P CB 1.032 32.756 31.700 0.040 0.000 0.992 146 L N 2.048 123.230 121.223 -0.069 0.000 2.417 146 L HA 0.369 4.703 4.340 -0.010 0.000 0.259 146 L C -0.378 176.460 176.870 -0.054 0.000 1.023 146 L CA -0.007 54.741 54.840 -0.154 0.000 0.901 146 L CB 1.091 43.016 42.059 -0.223 0.000 1.227 146 L HN -0.180 nan 8.230 nan 0.000 0.454 147 T N 3.648 118.191 114.554 -0.017 0.000 2.751 147 T HA 0.184 4.528 4.350 -0.010 0.000 0.290 147 T C 0.398 175.127 174.700 0.048 0.000 0.919 147 T CA -0.072 62.045 62.100 0.029 0.000 1.136 147 T CB 0.300 69.204 68.868 0.059 0.000 0.875 147 T HN 0.266 nan 8.240 nan 0.000 0.532 148 V N 6.441 126.390 119.914 0.058 0.000 2.364 148 V HA 0.042 4.156 4.120 -0.010 0.000 0.252 148 V C 1.417 177.575 176.094 0.108 0.000 1.075 148 V CA -0.421 61.933 62.300 0.090 0.000 1.033 148 V CB -0.411 31.459 31.823 0.079 0.000 1.116 148 V HN 0.858 nan 8.190 nan 0.000 0.488 149 N N 3.461 122.258 118.700 0.162 0.000 2.322 149 N HA 0.288 5.022 4.740 -0.010 0.000 0.194 149 N C 0.050 175.639 175.510 0.133 0.000 1.126 149 N CA 0.469 53.633 53.050 0.189 0.000 0.845 149 N CB 0.901 39.562 38.487 0.291 0.000 0.976 149 N HN 0.615 nan 8.380 nan 0.000 0.475 150 A N 0.076 122.976 122.820 0.133 0.000 2.594 150 A HA 0.784 5.098 4.320 -0.010 0.000 0.296 150 A C -0.971 176.680 177.584 0.112 0.000 1.061 150 A CA -0.895 51.172 52.037 0.051 0.000 0.689 150 A CB 1.471 20.496 19.000 0.041 0.000 1.280 150 A HN 0.202 nan 8.150 nan 0.000 0.406 151 R N -0.409 120.140 120.500 0.081 0.000 2.795 151 R HA 0.806 5.140 4.340 -0.010 0.000 0.268 151 R C -1.849 174.560 176.300 0.182 0.000 1.041 151 R CA -0.674 55.499 56.100 0.121 0.000 0.927 151 R CB 1.698 32.039 30.300 0.069 0.000 1.235 151 R HN 0.862 nan 8.270 nan 0.000 0.463 152 F N 0.412 120.367 119.950 0.007 0.000 2.839 152 F HA 0.443 4.966 4.527 -0.006 0.000 0.344 152 F C 0.301 176.104 175.800 0.005 0.000 1.242 152 F CA 0.673 58.669 58.000 -0.006 0.000 1.091 152 F CB 1.207 40.204 39.000 -0.005 0.000 1.374 152 F HN 0.797 nan 8.300 nan 0.000 0.553 153 G N 4.893 113.400 108.800 -0.488 0.000 2.591 153 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.298 153 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.298 153 G C -0.035 174.780 174.900 -0.142 0.000 1.195 153 G CA 0.529 45.395 45.100 -0.389 0.000 0.989 153 G HN 0.644 nan 8.290 nan 0.000 0.551 154 E N 1.438 121.587 120.200 -0.085 0.000 2.462 154 E HA 0.523 4.867 4.350 -0.010 0.000 0.255 154 E C 0.417 177.038 176.600 0.034 0.000 1.311 154 E CA 0.242 56.631 56.400 -0.018 0.000 1.629 154 E CB -0.061 29.630 29.700 -0.015 0.000 1.510 154 E HN 0.432 nan 8.360 nan 0.000 0.438 155 M N 0.139 119.779 119.600 0.067 0.000 2.378 155 M HA 0.312 4.786 4.480 -0.010 0.000 0.289 155 M C -0.643 175.742 176.300 0.141 0.000 1.136 155 M CA -0.926 54.450 55.300 0.127 0.000 0.917 155 M CB 2.858 35.578 32.600 0.201 0.000 1.669 155 M HN -0.265 nan 8.290 nan 0.000 0.461 156 V N 4.253 124.250 119.914 0.138 0.000 2.461 156 V HA 0.212 4.326 4.120 -0.010 0.000 0.275 156 V C 0.617 176.804 176.094 0.155 0.000 1.047 156 V CA -0.024 62.366 62.300 0.150 0.000 0.955 156 V CB 1.410 33.329 31.823 0.161 0.000 0.988 156 V HN 0.891 nan 8.190 nan 0.000 0.471 157 M N 3.387 123.099 119.600 0.187 0.000 2.571 157 M HA 0.412 4.886 4.480 -0.010 0.000 0.259 157 M C 0.531 177.004 176.300 0.287 0.000 1.205 157 M CA 0.491 55.934 55.300 0.239 0.000 1.138 157 M CB 0.339 33.122 32.600 0.305 0.000 1.329 157 M HN 0.665 nan 8.290 nan 0.000 0.503 158 A N 0.015 123.037 122.820 0.337 0.000 2.532 158 A HA 0.835 5.149 4.320 -0.010 0.000 0.290 158 A C -1.078 176.687 177.584 0.302 0.000 1.143 158 A CA -0.629 51.665 52.037 0.427 0.000 0.728 158 A CB 2.214 21.654 19.000 0.734 0.000 1.317 158 A HN -0.008 nan 8.150 nan 0.000 0.414 159 V N 0.588 120.625 119.914 0.206 0.000 3.023 159 V HA 0.677 4.791 4.120 -0.010 0.000 0.294 159 V C -1.327 174.740 176.094 -0.045 0.000 1.324 159 V CA -0.590 61.758 62.300 0.080 0.000 0.979 159 V CB 2.425 34.277 31.823 0.048 0.000 1.093 159 V HN 1.269 nan 8.190 nan 0.000 0.434 160 R N 2.013 122.485 120.500 -0.046 0.000 2.626 160 R HA 0.642 4.976 4.340 -0.010 0.000 0.274 160 R C -1.774 174.544 176.300 0.029 0.000 1.031 160 R CA -0.846 55.232 56.100 -0.037 0.000 0.898 160 R CB 2.426 32.683 30.300 -0.072 0.000 1.222 160 R HN 0.553 nan 8.270 nan 0.000 0.455 161 D N 2.533 122.988 120.400 0.092 0.000 2.438 161 D HA 0.100 4.734 4.640 -0.010 0.000 0.257 161 D C -0.173 176.234 176.300 0.179 0.000 1.148 161 D CA -0.318 53.721 54.000 0.066 0.000 0.902 161 D CB 1.068 41.847 40.800 -0.035 0.000 1.062 161 D HN 0.578 nan 8.370 nan 0.000 0.518 162 D N 2.270 122.790 120.400 0.199 0.000 2.149 162 D HA -0.214 4.420 4.640 -0.010 0.000 0.194 162 D C 1.579 177.843 176.300 -0.060 0.000 1.001 162 D CA 1.183 55.255 54.000 0.120 0.000 0.849 162 D CB 0.429 41.306 40.800 0.129 0.000 0.939 162 D HN 0.321 nan 8.370 nan 0.000 0.449 163 R N 0.586 121.081 120.500 -0.008 0.000 2.062 163 R HA 0.068 4.402 4.340 -0.010 0.000 0.229 163 R C 2.378 178.658 176.300 -0.033 0.000 1.128 163 R CA 0.826 56.907 56.100 -0.032 0.000 0.960 163 R CB -0.256 30.046 30.300 0.003 0.000 0.855 163 R HN 0.134 nan 8.270 nan 0.000 0.432 164 R N -0.013 120.505 120.500 0.030 0.000 2.316 164 R HA 0.078 4.412 4.340 -0.010 0.000 0.202 164 R C 0.119 176.426 176.300 0.012 0.000 1.029 164 R CA 0.104 56.235 56.100 0.052 0.000 1.018 164 R CB -0.032 30.371 30.300 0.172 0.000 0.888 164 R HN -0.058 nan 8.270 nan 0.000 0.471 165 R N 0.100 120.566 120.500 -0.057 0.000 3.336 165 R HA -0.124 4.209 4.340 -0.010 0.000 0.260 165 R C -1.579 174.788 176.300 0.113 0.000 1.032 165 R CA 0.384 56.373 56.100 -0.185 0.000 0.693 165 R CB -1.849 28.290 30.300 -0.267 0.000 1.134 165 R HN 0.026 nan 8.270 nan 0.000 0.433 166 V N 0.231 120.294 119.914 0.250 0.000 2.656 166 V HA 0.750 4.864 4.120 -0.010 0.000 0.307 166 V C -0.078 176.099 176.094 0.138 0.000 1.051 166 V CA 0.052 62.468 62.300 0.193 0.000 0.893 166 V CB 2.081 34.008 31.823 0.172 0.000 0.999 166 V HN 0.608 nan 8.190 nan 0.000 0.426 167 C N 2.220 121.488 119.300 -0.054 0.000 3.090 167 C HA 0.931 5.385 4.460 -0.010 0.000 0.347 167 C C 0.002 174.777 174.990 -0.357 0.000 1.147 167 C CA -0.572 58.281 59.018 -0.274 0.000 1.305 167 C CB 0.859 28.245 27.740 -0.591 0.000 1.692 167 C HN 1.138 nan 8.230 nan 0.000 0.506 168 G N 0.768 109.419 108.800 -0.247 0.000 2.448 168 G HA2 0.769 4.723 3.960 -0.010 0.000 0.324 168 G HA3 0.769 4.723 3.960 -0.010 0.000 0.324 168 G C -1.430 173.474 174.900 0.007 0.000 1.203 168 G CA -0.637 44.427 45.100 -0.061 0.000 0.954 168 G HN 0.772 nan 8.290 nan 0.000 0.480 169 F N 0.612 120.440 119.950 -0.203 0.000 2.434 169 F HA 0.209 4.731 4.527 -0.008 0.000 0.355 169 F C 0.734 176.074 175.800 -0.766 0.000 1.115 169 F CA -0.888 56.676 58.000 -0.727 0.000 1.010 169 F CB 2.695 41.063 39.000 -1.054 0.000 1.234 169 F HN 0.461 nan 8.300 nan 0.000 0.439 170 Q N 5.184 124.590 119.800 -0.657 0.000 2.292 170 Q HA 0.174 4.508 4.340 -0.010 0.000 0.247 170 Q C -1.423 174.557 176.000 -0.033 0.000 0.911 170 Q CA 0.222 55.731 55.803 -0.490 0.000 0.948 170 Q CB -0.487 27.892 28.738 -0.597 0.000 1.093 170 Q HN 0.499 nan 8.270 nan 0.000 0.428 171 F N -3.600 116.333 119.950 -0.028 0.000 2.741 171 F HA 0.454 4.974 4.527 -0.012 0.000 0.313 171 F C -1.129 174.653 175.800 -0.031 0.000 1.153 171 F CA -1.341 56.698 58.000 0.064 0.000 0.931 171 F CB 0.816 39.817 39.000 0.001 0.000 1.335 171 F HN -0.073 nan 8.300 nan 0.000 0.460 172 H N 2.304 121.616 119.070 0.403 0.000 2.818 172 H HA 0.240 4.792 4.556 -0.006 0.000 0.269 172 H C -2.025 173.425 175.328 0.203 0.000 1.277 172 H CA -1.457 54.725 56.048 0.222 0.000 1.290 172 H CB 1.130 30.974 29.762 0.137 0.000 1.479 172 H HN 0.407 nan 8.280 nan 0.000 0.507 173 P HA -0.102 nan 4.420 nan 0.000 0.242 173 P C 1.059 178.406 177.300 0.079 0.000 1.197 173 P CA 0.707 63.893 63.100 0.143 0.000 0.765 173 P CB 0.439 32.182 31.700 0.070 0.000 0.936 174 E N -0.429 119.818 120.200 0.078 0.000 2.472 174 E HA 0.047 4.391 4.350 -0.010 0.000 0.196 174 E C 0.486 177.071 176.600 -0.024 0.000 1.033 174 E CA -0.019 56.402 56.400 0.035 0.000 0.886 174 E CB -0.419 29.308 29.700 0.045 0.000 0.944 174 E HN -0.028 nan 8.360 nan 0.000 0.492 175 S N 0.637 116.322 115.700 -0.024 0.000 2.592 175 S HA 0.205 4.669 4.470 -0.010 0.000 0.271 175 S C 1.162 175.719 174.600 -0.071 0.000 1.326 175 S CA -0.577 57.557 58.200 -0.109 0.000 1.024 175 S CB 0.527 63.703 63.200 -0.038 0.000 0.921 175 S HN 0.364 nan 8.310 nan 0.000 0.527 176 I N 4.102 124.619 120.570 -0.089 0.000 2.567 176 I HA -0.121 4.043 4.170 -0.010 0.000 0.257 176 I C 1.535 177.607 176.117 -0.075 0.000 1.184 176 I CA 1.193 62.450 61.300 -0.070 0.000 1.451 176 I CB -0.017 37.947 38.000 -0.061 0.000 1.089 176 I HN 0.712 nan 8.210 nan 0.000 0.441 177 L N 0.108 121.289 121.223 -0.069 0.000 2.291 177 L HA -0.062 4.272 4.340 -0.010 0.000 0.214 177 L C 0.651 177.466 176.870 -0.093 0.000 1.120 177 L CA 0.574 55.365 54.840 -0.082 0.000 0.799 177 L CB -0.362 41.646 42.059 -0.085 0.000 0.925 177 L HN 0.141 nan 8.230 nan 0.000 0.446 178 T N -0.328 114.183 114.554 -0.072 0.000 2.997 178 T HA 0.077 4.421 4.350 -0.010 0.000 0.311 178 T C 1.280 175.904 174.700 -0.126 0.000 1.079 178 T CA -0.187 61.859 62.100 -0.091 0.000 0.982 178 T CB 1.027 69.873 68.868 -0.036 0.000 1.032 178 T HN 0.155 nan 8.240 nan 0.000 0.581 179 T N 1.759 116.198 114.554 -0.190 0.000 2.653 179 T HA -0.183 4.161 4.350 -0.010 0.000 0.268 179 T C 1.181 175.575 174.700 -0.511 0.000 1.035 179 T CA 1.365 63.251 62.100 -0.355 0.000 1.154 179 T CB -0.187 68.427 68.868 -0.424 0.000 0.862 179 T HN 0.631 nan 8.240 nan 0.000 0.441 180 H N -0.065 118.984 119.070 -0.036 0.000 2.488 180 H HA 0.412 4.966 4.556 -0.003 0.000 0.294 180 H C 1.980 177.292 175.328 -0.025 0.000 1.088 180 H CA -0.085 55.949 56.048 -0.024 0.000 1.086 180 H CB -0.264 29.486 29.762 -0.019 0.000 1.569 180 H HN 0.413 nan 8.280 nan 0.000 0.548 181 G N 0.760 109.569 108.800 0.015 0.000 2.450 181 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.220 181 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.220 181 G C 1.822 176.747 174.900 0.042 0.000 1.130 181 G CA 0.904 46.017 45.100 0.022 0.000 0.760 181 G HN 0.455 nan 8.290 nan 0.000 0.557 182 A N 0.909 123.759 122.820 0.050 0.000 1.845 182 A HA -0.051 4.263 4.320 -0.010 0.000 0.215 182 A C 2.323 179.952 177.584 0.075 0.000 1.195 182 A CA 1.977 54.052 52.037 0.064 0.000 0.616 182 A CB -0.601 18.434 19.000 0.059 0.000 0.832 182 A HN 0.364 nan 8.150 nan 0.000 0.443 183 R N -0.472 120.078 120.500 0.083 0.000 2.096 183 R HA -0.122 4.212 4.340 -0.010 0.000 0.240 183 R C 2.156 178.488 176.300 0.053 0.000 1.139 183 R CA 1.667 57.811 56.100 0.074 0.000 0.952 183 R CB -0.463 29.882 30.300 0.076 0.000 0.854 183 R HN 0.523 nan 8.270 nan 0.000 0.436 184 L N 0.873 122.117 121.223 0.034 0.000 2.013 184 L HA -0.223 4.111 4.340 -0.010 0.000 0.212 184 L C 2.377 179.264 176.870 0.027 0.000 1.073 184 L CA 1.637 56.462 54.840 -0.024 0.000 0.753 184 L CB -0.424 41.572 42.059 -0.106 0.000 0.890 184 L HN 0.451 nan 8.230 nan 0.000 0.432 185 L N -0.415 120.852 121.223 0.075 0.000 2.141 185 L HA -0.232 4.102 4.340 -0.010 0.000 0.209 185 L C 2.453 179.380 176.870 0.095 0.000 1.094 185 L CA 1.244 56.159 54.840 0.124 0.000 0.763 185 L CB -0.185 41.940 42.059 0.110 0.000 0.908 185 L HN 0.359 nan 8.230 nan 0.000 0.437 186 E N 0.345 120.606 120.200 0.102 0.000 2.017 186 E HA -0.266 4.078 4.350 -0.010 0.000 0.193 186 E C 2.107 178.774 176.600 0.113 0.000 0.997 186 E CA 1.688 58.168 56.400 0.134 0.000 0.804 186 E CB -0.159 29.615 29.700 0.123 0.000 0.757 186 E HN 0.413 nan 8.360 nan 0.000 0.448 187 Q N -0.623 119.228 119.800 0.085 0.000 2.197 187 Q HA -0.151 4.183 4.340 -0.010 0.000 0.207 187 Q C 2.138 178.190 176.000 0.088 0.000 0.984 187 Q CA 1.916 57.768 55.803 0.082 0.000 0.869 187 Q CB -0.240 28.527 28.738 0.049 0.000 0.906 187 Q HN 0.338 nan 8.270 nan 0.000 0.426 188 T N 1.260 115.841 114.554 0.046 0.000 2.867 188 T HA -0.082 4.262 4.350 -0.010 0.000 0.268 188 T C 1.823 176.589 174.700 0.110 0.000 1.057 188 T CA 0.696 62.795 62.100 -0.002 0.000 1.136 188 T CB -0.060 68.774 68.868 -0.057 0.000 0.874 188 T HN 0.169 nan 8.240 nan 0.000 0.466 189 L N 0.800 122.072 121.223 0.082 0.000 1.950 189 L HA -0.029 4.305 4.340 -0.010 0.000 0.210 189 L C 3.143 180.082 176.870 0.115 0.000 1.079 189 L CA 1.266 56.136 54.840 0.051 0.000 0.754 189 L CB -0.966 41.064 42.059 -0.048 0.000 0.889 189 L HN 0.225 nan 8.230 nan 0.000 0.433 190 A N -0.355 122.540 122.820 0.125 0.000 1.954 190 A HA -0.334 3.980 4.320 -0.010 0.000 0.222 190 A C 1.981 179.666 177.584 0.168 0.000 1.199 190 A CA 2.507 54.621 52.037 0.129 0.000 0.657 190 A CB -1.450 17.626 19.000 0.127 0.000 0.823 190 A HN 0.720 nan 8.150 nan 0.000 0.463 191 W N 0.277 121.572 121.300 -0.008 0.000 2.353 191 W HA -0.113 4.542 4.660 -0.008 0.000 0.319 191 W C 2.469 178.972 176.519 -0.028 0.000 1.207 191 W CA 2.523 59.859 57.345 -0.015 0.000 1.291 191 W CB -0.456 28.988 29.460 -0.026 0.000 1.159 191 W HN 0.351 nan 8.180 nan 0.000 0.478 192 A N 0.122 123.176 122.820 0.390 0.000 2.024 192 A HA -0.146 4.168 4.320 -0.010 0.000 0.220 192 A C 1.903 179.423 177.584 -0.106 0.000 1.164 192 A CA 1.642 53.720 52.037 0.068 0.000 0.643 192 A CB -0.862 18.292 19.000 0.256 0.000 0.806 192 A HN 0.451 nan 8.150 nan 0.000 0.451 193 L N -1.429 119.769 121.223 -0.042 0.000 2.741 193 L HA 0.218 4.552 4.340 -0.010 0.000 0.237 193 L C 2.041 178.869 176.870 -0.070 0.000 1.178 193 L CA 0.368 55.177 54.840 -0.051 0.000 0.973 193 L CB 0.188 42.243 42.059 -0.006 0.000 1.255 193 L HN 0.401 nan 8.230 nan 0.000 0.498 194 A N -0.687 122.056 122.820 -0.128 0.000 2.140 194 A HA 0.106 4.420 4.320 -0.010 0.000 0.209 194 A C 0.964 178.450 177.584 -0.163 0.000 1.181 194 A CA 0.066 52.032 52.037 -0.119 0.000 0.824 194 A CB 0.236 19.171 19.000 -0.107 0.000 0.879 194 A HN 0.273 nan 8.150 nan 0.000 0.480 195 K N 0.000 120.255 120.400 -0.242 0.000 2.780 195 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 195 K CA 0.000 56.149 56.287 -0.230 0.000 0.838 195 K CB 0.000 32.415 32.500 -0.141 0.000 1.064 195 K HN 0.000 nan 8.250 nan 0.000 0.543