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 3ihc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIASWMA TYLNDHLEPW IQENGGWDTF VDLYG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.034 0.000 1.055 2 S CA 0.000 58.227 58.200 0.045 0.000 1.107 2 S CB 0.000 63.246 63.200 0.077 0.000 0.593 3 Q N 2.002 121.814 119.800 0.021 0.000 2.123 3 Q HA -0.096 4.241 4.340 -0.004 0.000 0.199 3 Q C 1.989 177.988 176.000 -0.002 0.000 0.966 3 Q CA 1.899 57.708 55.803 0.009 0.000 0.845 3 Q CB -0.052 28.688 28.738 0.003 0.000 0.907 3 Q HN 0.847 nan 8.270 nan 0.000 0.439 4 S N 0.916 116.614 115.700 -0.004 0.000 2.370 4 S HA -0.164 4.303 4.470 -0.004 0.000 0.226 4 S C 1.594 176.168 174.600 -0.045 0.000 1.033 4 S CA 1.400 59.578 58.200 -0.036 0.000 1.011 4 S CB -0.507 62.670 63.200 -0.039 0.000 0.852 4 S HN 0.375 nan 8.310 nan 0.000 0.457 5 N N 1.428 120.138 118.700 0.017 0.000 2.166 5 N HA 0.011 4.749 4.740 -0.004 0.000 0.186 5 N C 1.864 177.417 175.510 0.071 0.000 1.019 5 N CA 0.824 53.913 53.050 0.065 0.000 0.856 5 N CB -0.516 38.065 38.487 0.156 0.000 0.993 5 N HN 0.344 nan 8.380 nan 0.000 0.426 6 R N 1.340 121.869 120.500 0.047 0.000 2.081 6 R HA -0.074 4.264 4.340 -0.004 0.000 0.235 6 R C 1.848 178.142 176.300 -0.010 0.000 1.131 6 R CA 1.070 57.191 56.100 0.034 0.000 0.960 6 R CB -0.262 30.050 30.300 0.020 0.000 0.856 6 R HN 0.421 nan 8.270 nan 0.000 0.436 7 E N 0.312 120.490 120.200 -0.036 0.000 2.077 7 E HA -0.172 4.175 4.350 -0.004 0.000 0.193 7 E C 2.142 178.691 176.600 -0.085 0.000 0.989 7 E CA 0.815 57.170 56.400 -0.075 0.000 0.800 7 E CB -0.040 29.615 29.700 -0.075 0.000 0.746 7 E HN 0.230 nan 8.360 nan 0.000 0.452 8 L N 0.395 121.569 121.223 -0.082 0.000 1.994 8 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 8 L C 2.454 179.362 176.870 0.064 0.000 1.071 8 L CA 1.202 55.977 54.840 -0.108 0.000 0.745 8 L CB -0.395 41.529 42.059 -0.226 0.000 0.892 8 L HN 0.154 nan 8.230 nan 0.000 0.431 9 V N -0.355 119.683 119.914 0.206 0.000 2.252 9 V HA -0.337 3.780 4.120 -0.004 0.000 0.249 9 V C 2.533 178.699 176.094 0.121 0.000 1.056 9 V CA 1.958 64.432 62.300 0.291 0.000 1.022 9 V CB -0.525 31.412 31.823 0.189 0.000 0.641 9 V HN 0.276 nan 8.190 nan 0.000 0.445 10 V N 0.316 120.179 119.914 -0.084 0.000 2.332 10 V HA -0.331 3.786 4.120 -0.004 0.000 0.248 10 V C 2.269 178.198 176.094 -0.274 0.000 1.055 10 V CA 2.514 64.572 62.300 -0.403 0.000 1.038 10 V CB -0.775 30.712 31.823 -0.560 0.000 0.651 10 V HN 0.710 nan 8.190 nan 0.000 0.450 11 D N -0.683 119.638 120.400 -0.131 0.000 2.117 11 D HA -0.249 4.389 4.640 -0.004 0.000 0.197 11 D C 1.944 178.245 176.300 0.000 0.000 0.987 11 D CA 1.474 55.420 54.000 -0.089 0.000 0.829 11 D CB -0.176 40.564 40.800 -0.100 0.000 0.961 11 D HN 0.397 nan 8.370 nan 0.000 0.460 12 F N 0.452 120.371 119.950 -0.052 0.000 2.146 12 F HA -0.006 4.517 4.527 -0.006 0.000 0.298 12 F C 1.812 177.701 175.800 0.148 0.000 1.096 12 F CA 1.077 59.091 58.000 0.023 0.000 1.275 12 F CB -0.058 38.955 39.000 0.022 0.000 1.008 12 F HN -0.007 nan 8.300 nan 0.000 0.480 13 L N -0.832 120.551 121.223 0.266 0.000 2.056 13 L HA -0.192 4.145 4.340 -0.004 0.000 0.207 13 L C 2.506 179.505 176.870 0.215 0.000 1.078 13 L CA 1.304 56.296 54.840 0.253 0.000 0.749 13 L CB -1.004 41.267 42.059 0.353 0.000 0.901 13 L HN 0.039 nan 8.230 nan 0.000 0.433 14 S N -0.931 114.875 115.700 0.178 0.000 2.368 14 S HA -0.231 4.236 4.470 -0.004 0.000 0.225 14 S C 1.876 176.504 174.600 0.047 0.000 1.030 14 S CA 1.220 59.550 58.200 0.217 0.000 0.999 14 S CB -0.462 62.786 63.200 0.079 0.000 0.844 14 S HN 0.383 nan 8.310 nan 0.000 0.459 15 Y N 2.613 122.809 120.300 -0.174 0.000 2.081 15 Y HA -0.256 4.290 4.550 -0.005 0.000 0.280 15 Y C 2.366 178.148 175.900 -0.196 0.000 1.163 15 Y CA 2.120 60.075 58.100 -0.242 0.000 1.135 15 Y CB -0.360 37.907 38.460 -0.320 0.000 0.970 15 Y HN 0.025 nan 8.280 nan 0.000 0.498 16 K N 0.380 120.665 120.400 -0.191 0.000 2.057 16 K HA -0.099 4.219 4.320 -0.004 0.000 0.206 16 K C 2.040 178.620 176.600 -0.034 0.000 1.050 16 K CA 1.725 57.894 56.287 -0.196 0.000 0.935 16 K CB -0.675 31.745 32.500 -0.134 0.000 0.715 16 K HN 0.476 nan 8.250 nan 0.000 0.439 17 L N 0.154 121.431 121.223 0.090 0.000 2.012 17 L HA -0.209 4.128 4.340 -0.004 0.000 0.210 17 L C 2.516 179.557 176.870 0.284 0.000 1.073 17 L CA 1.719 56.710 54.840 0.251 0.000 0.748 17 L CB -0.789 41.444 42.059 0.290 0.000 0.891 17 L HN 0.300 nan 8.230 nan 0.000 0.431 18 S N -0.480 115.338 115.700 0.196 0.000 2.353 18 S HA -0.332 4.135 4.470 -0.004 0.000 0.222 18 S C 2.052 176.642 174.600 -0.017 0.000 1.035 18 S CA 1.979 60.264 58.200 0.142 0.000 1.025 18 S CB -0.299 62.739 63.200 -0.270 0.000 0.902 18 S HN 0.502 nan 8.310 nan 0.000 0.440 19 Q N 0.129 119.810 119.800 -0.198 0.000 2.124 19 Q HA -0.088 4.250 4.340 -0.004 0.000 0.202 19 Q C 1.508 177.445 176.000 -0.105 0.000 0.977 19 Q CA 1.403 57.059 55.803 -0.244 0.000 0.850 19 Q CB -0.062 28.400 28.738 -0.461 0.000 0.901 19 Q HN 0.534 nan 8.270 nan 0.000 0.429 20 K N -1.472 118.916 120.400 -0.021 0.000 2.387 20 K HA 0.149 4.467 4.320 -0.004 0.000 0.198 20 K C 0.404 176.871 176.600 -0.221 0.000 1.022 20 K CA 0.446 56.733 56.287 -0.001 0.000 1.128 20 K CB 0.871 33.486 32.500 0.191 0.000 0.853 20 K HN 0.407 nan 8.250 nan 0.000 0.523 21 G N 0.534 109.229 108.800 -0.175 0.000 2.148 21 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.203 21 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.203 21 G C -0.514 174.171 174.900 -0.358 0.000 0.993 21 G CA -0.446 44.482 45.100 -0.286 0.000 0.661 21 G HN 0.168 nan 8.290 nan 0.000 0.518 22 Y N 0.435 120.771 120.300 0.062 0.000 2.567 22 Y HA 0.765 5.311 4.550 -0.006 0.000 0.333 22 Y C 0.900 176.822 175.900 0.037 0.000 1.106 22 Y CA -0.524 57.593 58.100 0.029 0.000 1.157 22 Y CB 1.572 40.046 38.460 0.024 0.000 1.277 22 Y HN 0.124 nan 8.280 nan 0.000 0.490 23 S N 0.982 116.728 115.700 0.076 0.000 2.549 23 S HA 0.055 4.523 4.470 -0.004 0.000 0.279 23 S C -0.032 174.547 174.600 -0.035 0.000 1.321 23 S CA -0.577 57.492 58.200 -0.219 0.000 1.054 23 S CB 0.065 63.096 63.200 -0.281 0.000 0.899 23 S HN 0.709 nan 8.310 nan 0.000 0.497 24 W N 2.646 123.986 121.300 0.067 0.000 3.239 24 W HA 0.460 5.117 4.660 -0.006 0.000 0.368 24 W C 0.159 176.748 176.519 0.116 0.000 1.154 24 W CA -0.670 56.752 57.345 0.129 0.000 1.860 24 W CB -0.698 28.876 29.460 0.189 0.000 1.094 24 W HN 0.465 nan 8.180 nan 0.000 0.643 25 S N 2.547 118.084 115.700 -0.272 0.000 3.983 25 S HA 0.063 4.530 4.470 -0.004 0.000 0.194 25 S C 1.005 175.503 174.600 -0.170 0.000 1.464 25 S CA -0.116 57.991 58.200 -0.155 0.000 1.021 25 S CB -0.342 62.709 63.200 -0.249 0.000 1.424 25 S HN 0.316 nan 8.310 nan 0.000 0.473 26 Q N -0.032 119.594 119.800 -0.289 0.000 2.185 26 Q HA 0.277 4.615 4.340 -0.004 0.000 0.234 26 Q C -0.273 175.386 176.000 -0.568 0.000 0.819 26 Q CA 0.276 55.763 55.803 -0.527 0.000 0.961 26 Q CB 0.447 28.725 28.738 -0.766 0.000 1.140 26 Q HN 0.522 nan 8.270 nan 0.000 0.492 83 M N 2.075 121.648 119.600 -0.044 0.000 2.213 83 M HA 0.042 4.519 4.480 -0.004 0.000 0.263 83 M C 1.693 177.938 176.300 -0.092 0.000 1.062 83 M CA 2.528 57.774 55.300 -0.090 0.000 1.105 83 M CB -0.574 31.971 32.600 -0.093 0.000 1.385 83 M HN 0.549 nan 8.290 nan 0.000 0.417 84 A N -0.218 122.565 122.820 -0.061 0.000 1.908 84 A HA -0.002 4.315 4.320 -0.004 0.000 0.218 84 A C 2.352 179.907 177.584 -0.048 0.000 1.181 84 A CA 2.053 54.056 52.037 -0.057 0.000 0.627 84 A CB -1.380 17.596 19.000 -0.039 0.000 0.818 84 A HN 0.630 nan 8.150 nan 0.000 0.445 85 A N -0.740 122.066 122.820 -0.023 0.000 1.929 85 A HA 0.102 4.419 4.320 -0.004 0.000 0.216 85 A C 2.195 179.793 177.584 0.025 0.000 1.176 85 A CA 1.526 53.565 52.037 0.004 0.000 0.628 85 A CB -0.763 18.252 19.000 0.024 0.000 0.816 85 A HN 0.364 nan 8.150 nan 0.000 0.444 86 V N 0.271 120.184 119.914 -0.001 0.000 2.295 86 V HA -0.284 3.834 4.120 -0.004 0.000 0.246 86 V C 2.427 178.457 176.094 -0.107 0.000 1.049 86 V CA 2.369 64.657 62.300 -0.020 0.000 1.024 86 V CB -0.721 30.974 31.823 -0.214 0.000 0.648 86 V HN 0.536 nan 8.190 nan 0.000 0.447 87 K N -0.270 120.035 120.400 -0.158 0.000 2.032 87 K HA -0.270 4.047 4.320 -0.004 0.000 0.209 87 K C 2.326 178.839 176.600 -0.145 0.000 1.048 87 K CA 1.857 58.037 56.287 -0.179 0.000 0.927 87 K CB -0.236 32.167 32.500 -0.163 0.000 0.712 87 K HN 0.323 nan 8.250 nan 0.000 0.441 88 Q N 0.764 120.506 119.800 -0.098 0.000 2.046 88 Q HA -0.083 4.255 4.340 -0.004 0.000 0.200 88 Q C 1.899 177.874 176.000 -0.041 0.000 0.975 88 Q CA 1.919 57.666 55.803 -0.094 0.000 0.836 88 Q CB -0.337 28.369 28.738 -0.054 0.000 0.896 88 Q HN 0.310 nan 8.270 nan 0.000 0.428 89 A N 0.127 122.974 122.820 0.045 0.000 1.908 89 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 89 A C 2.004 179.690 177.584 0.171 0.000 1.181 89 A CA 1.657 53.766 52.037 0.119 0.000 0.627 89 A CB -0.894 18.224 19.000 0.197 0.000 0.818 89 A HN 0.464 nan 8.150 nan 0.000 0.445 90 L N -0.313 121.032 121.223 0.203 0.000 2.056 90 L HA -0.074 4.263 4.340 -0.004 0.000 0.207 90 L C 2.446 179.380 176.870 0.106 0.000 1.078 90 L CA 1.782 56.690 54.840 0.115 0.000 0.749 90 L CB -0.684 41.229 42.059 -0.243 0.000 0.901 90 L HN 0.355 nan 8.230 nan 0.000 0.433 91 R N -0.355 120.093 120.500 -0.086 0.000 2.094 91 R HA -0.204 4.133 4.340 -0.004 0.000 0.239 91 R C 2.169 178.419 176.300 -0.082 0.000 1.137 91 R CA 2.030 57.897 56.100 -0.389 0.000 0.943 91 R CB -0.446 29.264 30.300 -0.984 0.000 0.850 91 R HN 0.508 nan 8.270 nan 0.000 0.433 92 E N 0.108 120.299 120.200 -0.014 0.000 2.077 92 E HA -0.189 4.158 4.350 -0.004 0.000 0.193 92 E C 2.060 178.777 176.600 0.196 0.000 0.989 92 E CA 1.151 57.612 56.400 0.100 0.000 0.800 92 E CB -0.108 29.641 29.700 0.082 0.000 0.746 92 E HN 0.388 nan 8.360 nan 0.000 0.452 93 A N 1.094 124.031 122.820 0.195 0.000 1.902 93 A HA -0.108 4.209 4.320 -0.004 0.000 0.217 93 A C 2.438 180.236 177.584 0.357 0.000 1.181 93 A CA 1.726 53.909 52.037 0.244 0.000 0.623 93 A CB -1.147 17.777 19.000 -0.127 0.000 0.818 93 A HN 0.371 nan 8.150 nan 0.000 0.443 94 G N -0.207 108.833 108.800 0.401 0.000 2.418 94 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.217 94 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.217 94 G C 1.145 176.351 174.900 0.510 0.000 1.158 94 G CA 1.234 46.671 45.100 0.561 0.000 0.771 94 G HN 0.466 nan 8.290 nan 0.000 0.545 95 D N 0.503 121.141 120.400 0.396 0.000 2.097 95 D HA -0.067 4.570 4.640 -0.004 0.000 0.195 95 D C 2.437 178.906 176.300 0.280 0.000 0.989 95 D CA 0.767 54.956 54.000 0.316 0.000 0.827 95 D CB -0.157 40.799 40.800 0.261 0.000 0.966 95 D HN 0.127 nan 8.370 nan 0.000 0.456 96 E N 0.202 120.570 120.200 0.279 0.000 2.085 96 E HA -0.152 4.195 4.350 -0.004 0.000 0.194 96 E C 1.964 178.725 176.600 0.268 0.000 0.994 96 E CA 0.329 56.872 56.400 0.237 0.000 0.801 96 E CB -0.563 29.284 29.700 0.245 0.000 0.743 96 E HN 0.325 nan 8.360 nan 0.000 0.453 97 F N 1.778 121.889 119.950 0.268 0.000 2.134 97 F HA -0.164 4.364 4.527 0.001 0.000 0.299 97 F C 2.054 178.038 175.800 0.307 0.000 1.097 97 F CA 1.636 59.837 58.000 0.335 0.000 1.264 97 F CB 0.093 39.331 39.000 0.397 0.000 1.001 97 F HN 0.022 nan 8.300 nan 0.000 0.479 98 E N 0.120 120.611 120.200 0.486 0.000 2.208 98 E HA -0.136 4.211 4.350 -0.004 0.000 0.193 98 E C 2.227 178.918 176.600 0.151 0.000 0.988 98 E CA 0.971 57.583 56.400 0.354 0.000 0.828 98 E CB -0.158 29.772 29.700 0.384 0.000 0.763 98 E HN 0.464 nan 8.360 nan 0.000 0.478 99 L N 0.368 121.651 121.223 0.101 0.000 2.156 99 L HA -0.102 4.236 4.340 -0.004 0.000 0.208 99 L C 2.557 179.373 176.870 -0.090 0.000 1.095 99 L CA 0.694 55.545 54.840 0.019 0.000 0.770 99 L CB -0.137 41.939 42.059 0.027 0.000 0.914 99 L HN 0.016 nan 8.230 nan 0.000 0.439 100 R N 0.205 120.585 120.500 -0.201 0.000 2.062 100 R HA -0.114 4.224 4.340 -0.004 0.000 0.229 100 R C -0.235 175.688 176.300 -0.629 0.000 1.128 100 R CA 1.332 57.138 56.100 -0.491 0.000 0.960 100 R CB -0.169 29.693 30.300 -0.730 0.000 0.855 100 R HN 0.172 nan 8.270 nan 0.000 0.432 101 Y N -0.032 120.109 120.300 -0.265 0.000 2.464 101 Y HA 0.412 4.963 4.550 0.002 0.000 0.326 101 Y C 0.656 176.476 175.900 -0.133 0.000 0.969 101 Y CA -0.768 57.172 58.100 -0.266 0.000 1.270 101 Y CB 1.491 39.658 38.460 -0.487 0.000 1.103 101 Y HN -0.088 nan 8.280 nan 0.000 0.491 102 R N 0.919 121.436 120.500 0.028 0.000 2.246 102 R HA -0.027 4.310 4.340 -0.004 0.000 0.199 102 R C 1.655 177.986 176.300 0.051 0.000 0.984 102 R CA 0.282 56.409 56.100 0.044 0.000 1.015 102 R CB 0.208 30.521 30.300 0.022 0.000 0.930 102 R HN 0.573 nan 8.270 nan 0.000 0.475 103 R N 0.581 121.093 120.500 0.020 0.000 2.357 103 R HA 0.121 4.458 4.340 -0.004 0.000 0.202 103 R C 0.728 177.061 176.300 0.054 0.000 1.047 103 R CA 0.907 57.019 56.100 0.021 0.000 1.034 103 R CB -0.652 29.645 30.300 -0.005 0.000 0.875 103 R HN 0.023 nan 8.270 nan 0.000 0.473 104 A N -0.081 122.787 122.820 0.081 0.000 2.783 104 A HA -0.204 4.113 4.320 -0.004 0.000 0.292 104 A C 0.346 178.150 177.584 0.366 0.000 1.495 104 A CA 0.823 53.001 52.037 0.235 0.000 0.787 104 A CB -2.580 16.545 19.000 0.208 0.000 1.017 104 A HN 0.583 nan 8.150 nan 0.000 0.516 105 F N -2.210 117.865 119.950 0.208 0.000 3.100 105 F HA -0.304 4.223 4.527 0.001 0.000 0.284 105 F C 1.699 177.611 175.800 0.187 0.000 0.875 105 F CA 1.100 59.232 58.000 0.220 0.000 1.039 105 F CB -2.390 36.862 39.000 0.420 0.000 1.111 105 F HN 0.387 nan 8.300 nan 0.000 0.575 106 S N -0.310 115.529 115.700 0.231 0.000 2.380 106 S HA -0.262 4.206 4.470 -0.004 0.000 0.229 106 S C 1.816 176.514 174.600 0.164 0.000 1.043 106 S CA 1.836 60.141 58.200 0.176 0.000 1.038 106 S CB -0.118 63.148 63.200 0.111 0.000 0.872 106 S HN 0.541 nan 8.310 nan 0.000 0.456 107 D N 0.392 120.874 120.400 0.137 0.000 2.183 107 D HA 0.003 4.640 4.640 -0.004 0.000 0.203 107 D C 1.836 178.211 176.300 0.125 0.000 0.969 107 D CA 0.545 54.609 54.000 0.105 0.000 0.842 107 D CB -0.219 40.617 40.800 0.060 0.000 0.957 107 D HN 0.218 nan 8.370 nan 0.000 0.484 108 L N 0.957 122.285 121.223 0.175 0.000 2.072 108 L HA -0.105 4.233 4.340 -0.004 0.000 0.205 108 L C 2.655 179.709 176.870 0.307 0.000 1.079 108 L CA 1.516 56.450 54.840 0.156 0.000 0.752 108 L CB -1.008 41.078 42.059 0.045 0.000 0.906 108 L HN 0.109 nan 8.230 nan 0.000 0.436 109 T N -5.188 109.615 114.554 0.415 0.000 2.867 109 T HA -0.141 4.206 4.350 -0.004 0.000 0.268 109 T C 2.087 176.911 174.700 0.207 0.000 1.057 109 T CA 1.497 63.783 62.100 0.311 0.000 1.136 109 T CB -0.554 68.433 68.868 0.197 0.000 0.874 109 T HN 0.173 nan 8.240 nan 0.000 0.466 110 S N 1.129 116.939 115.700 0.183 0.000 2.383 110 S HA -0.101 4.367 4.470 -0.004 0.000 0.227 110 S C 2.178 176.886 174.600 0.179 0.000 1.026 110 S CA 1.212 59.515 58.200 0.171 0.000 0.981 110 S CB -0.451 62.831 63.200 0.136 0.000 0.818 110 S HN 0.686 nan 8.310 nan 0.000 0.472 111 Q N 0.353 120.237 119.800 0.140 0.000 2.119 111 Q HA -0.017 4.320 4.340 -0.004 0.000 0.201 111 Q C 2.130 178.205 176.000 0.125 0.000 0.972 111 Q CA 0.923 56.785 55.803 0.098 0.000 0.847 111 Q CB -0.134 28.634 28.738 0.050 0.000 0.903 111 Q HN 0.462 nan 8.270 nan 0.000 0.433 112 L N -0.413 120.915 121.223 0.174 0.000 2.056 112 L HA -0.164 4.173 4.340 -0.004 0.000 0.207 112 L C 0.566 177.579 176.870 0.239 0.000 1.078 112 L CA 1.215 56.172 54.840 0.194 0.000 0.749 112 L CB -0.250 41.966 42.059 0.261 0.000 0.901 112 L HN 0.575 nan 8.230 nan 0.000 0.433 113 H N 0.645 119.776 119.070 0.102 0.000 2.677 113 H HA -0.196 4.358 4.556 -0.005 0.000 0.321 113 H C 0.307 175.692 175.328 0.094 0.000 1.171 113 H CA 0.338 56.435 56.048 0.082 0.000 1.139 113 H CB -1.220 28.580 29.762 0.062 0.000 1.515 113 H HN 0.319 nan 8.280 nan 0.000 0.423 114 I N 2.024 122.640 120.570 0.075 0.000 2.692 114 I HA 0.062 4.229 4.170 -0.004 0.000 0.284 114 I C 0.857 176.991 176.117 0.029 0.000 1.159 114 I CA 1.263 62.631 61.300 0.113 0.000 1.423 114 I CB 0.616 38.707 38.000 0.151 0.000 1.380 114 I HN 0.510 nan 8.210 nan 0.000 0.580 115 T N 2.959 117.561 114.554 0.080 0.000 2.816 115 T HA 0.428 4.776 4.350 -0.004 0.000 0.299 115 T C -2.305 172.436 174.700 0.069 0.000 1.230 115 T CA -1.281 60.844 62.100 0.041 0.000 1.007 115 T CB 1.561 70.455 68.868 0.045 0.000 1.289 115 T HN 0.273 nan 8.240 nan 0.000 0.508 116 P HA 0.083 nan 4.420 nan 0.000 0.226 116 P C 1.481 178.827 177.300 0.077 0.000 1.146 116 P CA 1.039 64.158 63.100 0.033 0.000 0.773 116 P CB -0.311 31.391 31.700 0.003 0.000 0.772 117 G N -1.509 107.345 108.800 0.091 0.000 2.623 117 G HA2 -0.063 3.894 3.960 -0.004 0.000 0.214 117 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.214 117 G C 0.448 175.437 174.900 0.147 0.000 1.138 117 G CA 0.151 45.314 45.100 0.104 0.000 0.794 117 G HN 0.196 nan 8.290 nan 0.000 0.535 118 T N 1.693 116.365 114.554 0.197 0.000 2.902 118 T HA 0.476 4.823 4.350 -0.004 0.000 0.301 118 T C 0.451 175.331 174.700 0.300 0.000 1.012 118 T CA 0.268 62.513 62.100 0.241 0.000 1.151 118 T CB 1.447 70.508 68.868 0.322 0.000 0.946 118 T HN 0.345 nan 8.240 nan 0.000 0.542 119 A N 2.350 125.240 122.820 0.117 0.000 2.281 119 A HA 0.543 4.860 4.320 -0.004 0.000 0.329 119 A C 0.861 178.229 177.584 -0.361 0.000 1.122 119 A CA -0.846 51.224 52.037 0.055 0.000 0.850 119 A CB 0.269 19.308 19.000 0.065 0.000 1.207 119 A HN 0.914 nan 8.150 nan 0.000 0.495 120 Y N 0.302 120.229 120.300 -0.622 0.000 2.151 120 Y HA -0.313 4.234 4.550 -0.004 0.000 0.284 120 Y C 2.184 177.836 175.900 -0.412 0.000 1.166 120 Y CA 2.891 60.380 58.100 -1.017 0.000 1.163 120 Y CB -0.268 37.835 38.460 -0.595 0.000 0.974 120 Y HN 0.762 nan 8.280 nan 0.000 0.511 121 Q N -0.105 119.525 119.800 -0.283 0.000 2.152 121 Q HA -0.182 4.155 4.340 -0.004 0.000 0.206 121 Q C 2.550 178.404 176.000 -0.244 0.000 0.985 121 Q CA 2.113 57.784 55.803 -0.220 0.000 0.863 121 Q CB -0.651 28.058 28.738 -0.048 0.000 0.904 121 Q HN 0.402 nan 8.270 nan 0.000 0.422 122 S N -0.261 115.313 115.700 -0.209 0.000 2.368 122 S HA -0.085 4.382 4.470 -0.004 0.000 0.224 122 S C 1.456 175.973 174.600 -0.138 0.000 1.029 122 S CA 0.848 58.970 58.200 -0.129 0.000 0.988 122 S CB -0.350 62.819 63.200 -0.052 0.000 0.838 122 S HN 0.451 nan 8.310 nan 0.000 0.462 123 F N 2.478 122.170 119.950 -0.430 0.000 2.075 123 F HA -0.118 4.406 4.527 -0.005 0.000 0.297 123 F C 2.362 177.986 175.800 -0.293 0.000 1.113 123 F CA 1.983 59.782 58.000 -0.334 0.000 1.218 123 F CB -0.524 38.158 39.000 -0.530 0.000 0.984 123 F HN 0.218 nan 8.300 nan 0.000 0.472 124 E N -0.321 119.613 120.200 -0.444 0.000 2.070 124 E HA -0.291 4.057 4.350 -0.004 0.000 0.197 124 E C 2.160 178.658 176.600 -0.170 0.000 1.004 124 E CA 1.625 57.868 56.400 -0.262 0.000 0.805 124 E CB -0.183 29.308 29.700 -0.349 0.000 0.744 124 E HN 0.469 nan 8.360 nan 0.000 0.451 125 Q N 0.033 119.720 119.800 -0.188 0.000 2.084 125 Q HA -0.129 4.208 4.340 -0.004 0.000 0.202 125 Q C 2.403 178.303 176.000 -0.167 0.000 0.978 125 Q CA 1.287 57.006 55.803 -0.139 0.000 0.844 125 Q CB -0.251 28.424 28.738 -0.105 0.000 0.898 125 Q HN 0.301 nan 8.270 nan 0.000 0.426 126 V N 0.155 119.941 119.914 -0.215 0.000 2.323 126 V HA -0.176 3.941 4.120 -0.004 0.000 0.244 126 V C 2.513 178.356 176.094 -0.418 0.000 1.041 126 V CA 1.245 63.393 62.300 -0.253 0.000 1.025 126 V CB -0.693 31.030 31.823 -0.167 0.000 0.656 126 V HN 0.072 nan 8.190 nan 0.000 0.451 127 V N 0.754 120.325 119.914 -0.572 0.000 2.392 127 V HA -0.334 3.784 4.120 -0.004 0.000 0.249 127 V C 2.118 178.030 176.094 -0.302 0.000 1.059 127 V CA 2.420 64.319 62.300 -0.668 0.000 1.051 127 V CB -1.213 29.975 31.823 -1.058 0.000 0.658 127 V HN 0.639 nan 8.190 nan 0.000 0.455 128 N N -0.252 118.381 118.700 -0.111 0.000 2.247 128 N HA -0.275 4.462 4.740 -0.004 0.000 0.189 128 N C 1.811 177.287 175.510 -0.055 0.000 1.009 128 N CA 1.222 54.288 53.050 0.026 0.000 0.872 128 N CB -0.129 38.324 38.487 -0.056 0.000 0.980 128 N HN 0.495 nan 8.380 nan 0.000 0.436 129 E N 0.417 120.510 120.200 -0.178 0.000 2.204 129 E HA -0.083 4.265 4.350 -0.004 0.000 0.195 129 E C 1.336 177.771 176.600 -0.275 0.000 0.990 129 E CA 0.548 56.828 56.400 -0.201 0.000 0.821 129 E CB 0.067 29.637 29.700 -0.218 0.000 0.750 129 E HN 0.183 nan 8.360 nan 0.000 0.477 130 L N -0.716 120.238 121.223 -0.447 0.000 2.395 130 L HA -0.004 4.333 4.340 -0.004 0.000 0.218 130 L C 0.552 176.900 176.870 -0.870 0.000 1.130 130 L CA 1.184 55.594 54.840 -0.716 0.000 0.826 130 L CB -0.354 41.045 42.059 -1.100 0.000 0.941 130 L HN 0.145 nan 8.230 nan 0.000 0.451 131 F N -1.874 117.982 119.950 -0.158 0.000 2.855 131 F HA 0.300 4.826 4.527 -0.002 0.000 0.317 131 F C 1.881 177.599 175.800 -0.137 0.000 1.169 131 F CA -0.407 57.498 58.000 -0.158 0.000 1.299 131 F CB -0.389 38.508 39.000 -0.170 0.000 0.962 131 F HN -0.131 nan 8.300 nan 0.000 0.506 132 R N 0.486 120.957 120.500 -0.048 0.000 2.103 132 R HA -0.155 4.182 4.340 -0.004 0.000 0.242 132 R C 0.420 176.704 176.300 -0.027 0.000 1.142 132 R CA 1.713 57.787 56.100 -0.042 0.000 0.960 132 R CB -0.078 30.183 30.300 -0.066 0.000 0.858 132 R HN 0.217 nan 8.270 nan 0.000 0.439 133 D N -0.590 119.791 120.400 -0.032 0.000 2.427 133 D HA 0.200 4.837 4.640 -0.004 0.000 0.224 133 D C 0.565 176.852 176.300 -0.022 0.000 1.157 133 D CA 0.591 54.576 54.000 -0.024 0.000 0.828 133 D CB 0.581 41.364 40.800 -0.027 0.000 0.974 133 D HN 0.396 nan 8.370 nan 0.000 0.498 134 G N -0.012 108.784 108.800 -0.006 0.000 2.760 134 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.246 134 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.246 134 G C -0.252 174.611 174.900 -0.062 0.000 1.359 134 G CA -0.679 44.399 45.100 -0.038 0.000 0.861 134 G HN 0.125 nan 8.290 nan 0.000 0.541 135 V N 2.165 121.878 119.914 -0.334 0.000 2.649 135 V HA 0.557 4.675 4.120 -0.004 0.000 0.292 135 V C 0.842 176.294 176.094 -1.069 0.000 1.055 135 V CA 0.449 62.345 62.300 -0.673 0.000 1.023 135 V CB 1.002 32.134 31.823 -1.153 0.000 0.992 135 V HN 1.154 nan 8.190 nan 0.000 0.480 136 N N 1.478 119.688 118.700 -0.818 0.000 2.732 136 N HA 0.258 4.995 4.740 -0.004 0.000 0.259 136 N C 0.069 175.317 175.510 -0.436 0.000 1.402 136 N CA -0.961 51.628 53.050 -0.769 0.000 0.829 136 N CB 1.264 39.647 38.487 -0.173 0.000 1.495 136 N HN 0.412 nan 8.380 nan 0.000 0.511 137 W N 0.180 121.513 121.300 0.055 0.000 2.335 137 W HA 0.024 4.681 4.660 -0.006 0.000 0.311 137 W C 2.445 179.181 176.519 0.362 0.000 1.213 137 W CA 1.160 58.707 57.345 0.336 0.000 1.274 137 W CB -0.515 29.283 29.460 0.563 0.000 1.148 137 W HN 0.837 nan 8.180 nan 0.000 0.498 138 G N 0.216 109.358 108.800 0.569 0.000 2.450 138 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.220 138 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.220 138 G C 1.473 176.557 174.900 0.307 0.000 1.130 138 G CA 0.803 46.207 45.100 0.506 0.000 0.760 138 G HN 0.224 nan 8.290 nan 0.000 0.557 139 R N -0.441 120.164 120.500 0.174 0.000 2.153 139 R HA 0.211 4.548 4.340 -0.004 0.000 0.218 139 R C 2.449 178.836 176.300 0.145 0.000 1.072 139 R CA 0.400 56.503 56.100 0.006 0.000 0.990 139 R CB -0.210 30.005 30.300 -0.141 0.000 0.889 139 R HN 0.373 nan 8.270 nan 0.000 0.452 140 I N 0.110 120.854 120.570 0.290 0.000 2.252 140 I HA -0.254 3.914 4.170 -0.004 0.000 0.245 140 I C 2.080 178.476 176.117 0.465 0.000 1.102 140 I CA 1.116 62.660 61.300 0.406 0.000 1.385 140 I CB -0.167 38.064 38.000 0.385 0.000 1.064 140 I HN -0.044 nan 8.210 nan 0.000 0.414 141 V N 1.056 121.163 119.914 0.323 0.000 2.343 141 V HA -0.308 3.809 4.120 -0.004 0.000 0.247 141 V C 2.753 178.723 176.094 -0.207 0.000 1.051 141 V CA 1.945 64.317 62.300 0.121 0.000 1.036 141 V CB -1.134 30.766 31.823 0.129 0.000 0.654 141 V HN 0.498 nan 8.190 nan 0.000 0.451 142 A N 0.098 122.659 122.820 -0.431 0.000 1.892 142 A HA -0.309 4.008 4.320 -0.004 0.000 0.218 142 A C 2.130 179.566 177.584 -0.246 0.000 1.188 142 A CA 2.360 54.076 52.037 -0.535 0.000 0.631 142 A CB -0.872 17.996 19.000 -0.221 0.000 0.822 142 A HN 0.576 nan 8.150 nan 0.000 0.447 143 F N -0.263 119.540 119.950 -0.245 0.000 2.091 143 F HA -0.240 4.284 4.527 -0.004 0.000 0.299 143 F C 1.904 177.569 175.800 -0.225 0.000 1.103 143 F CA 2.098 59.967 58.000 -0.218 0.000 1.228 143 F CB -0.546 38.426 39.000 -0.046 0.000 0.984 143 F HN 0.202 nan 8.300 nan 0.000 0.477 144 F N -0.013 119.667 119.950 -0.450 0.000 2.134 144 F HA -0.161 4.362 4.527 -0.005 0.000 0.299 144 F C 3.028 178.520 175.800 -0.515 0.000 1.097 144 F CA 1.700 59.241 58.000 -0.766 0.000 1.264 144 F CB -1.209 37.090 39.000 -1.168 0.000 1.001 144 F HN 0.099 nan 8.300 nan 0.000 0.479 145 S N -0.415 115.213 115.700 -0.120 0.000 2.402 145 S HA -0.222 4.245 4.470 -0.004 0.000 0.229 145 S C 2.034 176.698 174.600 0.107 0.000 1.021 145 S CA 0.987 59.329 58.200 0.235 0.000 0.974 145 S CB -0.652 62.746 63.200 0.331 0.000 0.800 145 S HN 0.348 nan 8.310 nan 0.000 0.484 146 F N 2.145 121.757 119.950 -0.564 0.000 2.146 146 F HA 0.175 4.698 4.527 -0.006 0.000 0.298 146 F C 2.220 177.821 175.800 -0.331 0.000 1.096 146 F CA 1.437 58.919 58.000 -0.863 0.000 1.275 146 F CB -1.071 37.205 39.000 -1.207 0.000 1.008 146 F HN 0.238 nan 8.300 nan 0.000 0.480 147 G N -0.288 108.274 108.800 -0.395 0.000 2.418 147 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.217 147 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.217 147 G C 1.946 176.763 174.900 -0.138 0.000 1.158 147 G CA 0.648 45.561 45.100 -0.312 0.000 0.771 147 G HN 0.623 nan 8.290 nan 0.000 0.545 148 G N 1.189 110.032 108.800 0.072 0.000 2.440 148 G HA2 0.010 3.967 3.960 -0.004 0.000 0.218 148 G HA3 0.010 3.967 3.960 -0.004 0.000 0.218 148 G C 2.065 177.000 174.900 0.057 0.000 1.154 148 G CA 1.585 46.793 45.100 0.180 0.000 0.767 148 G HN 0.643 nan 8.290 nan 0.000 0.552 149 A N 0.314 123.158 122.820 0.040 0.000 1.908 149 A HA 0.012 4.330 4.320 -0.004 0.000 0.218 149 A C 2.358 179.877 177.584 -0.108 0.000 1.181 149 A CA 1.683 53.737 52.037 0.027 0.000 0.627 149 A CB -0.475 18.626 19.000 0.167 0.000 0.818 149 A HN 0.367 nan 8.150 nan 0.000 0.445 150 L N -0.521 120.533 121.223 -0.282 0.000 2.083 150 L HA -0.150 4.187 4.340 -0.004 0.000 0.209 150 L C 2.529 179.291 176.870 -0.181 0.000 1.083 150 L CA 1.726 56.398 54.840 -0.280 0.000 0.752 150 L CB -0.815 40.999 42.059 -0.409 0.000 0.899 150 L HN 0.511 nan 8.230 nan 0.000 0.433 151 C N -2.390 116.816 119.300 -0.157 0.000 2.466 151 C HA -0.073 4.385 4.460 -0.004 0.000 0.278 151 C C 2.724 177.587 174.990 -0.212 0.000 1.288 151 C CA 0.645 59.573 59.018 -0.150 0.000 1.722 151 C CB -0.564 27.135 27.740 -0.069 0.000 2.017 151 C HN 0.403 nan 8.230 nan 0.000 0.488 152 V N 0.911 120.703 119.914 -0.203 0.000 2.295 152 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 152 V C 2.387 178.300 176.094 -0.303 0.000 1.049 152 V CA 1.983 64.075 62.300 -0.347 0.000 1.024 152 V CB -0.718 31.014 31.823 -0.151 0.000 0.648 152 V HN 0.597 nan 8.190 nan 0.000 0.447 153 E N 0.114 120.218 120.200 -0.159 0.000 2.058 153 E HA -0.199 4.148 4.350 -0.004 0.000 0.194 153 E C 2.401 178.918 176.600 -0.137 0.000 0.997 153 E CA 1.745 58.078 56.400 -0.111 0.000 0.801 153 E CB -0.222 29.438 29.700 -0.067 0.000 0.746 153 E HN 0.567 nan 8.360 nan 0.000 0.450 154 S N 0.478 116.082 115.700 -0.161 0.000 2.368 154 S HA -0.116 4.351 4.470 -0.004 0.000 0.225 154 S C 2.238 176.733 174.600 -0.174 0.000 1.030 154 S CA 0.881 58.988 58.200 -0.155 0.000 0.999 154 S CB -0.142 62.961 63.200 -0.161 0.000 0.844 154 S HN 0.056 nan 8.310 nan 0.000 0.459 155 V N 2.516 122.280 119.914 -0.250 0.000 2.358 155 V HA -0.168 3.949 4.120 -0.004 0.000 0.246 155 V C 2.062 178.057 176.094 -0.164 0.000 1.047 155 V CA 1.697 63.846 62.300 -0.250 0.000 1.035 155 V CB -0.759 30.831 31.823 -0.389 0.000 0.658 155 V HN 0.342 nan 8.190 nan 0.000 0.452 156 D N 0.329 120.623 120.400 -0.177 0.000 2.158 156 D HA -0.163 4.474 4.640 -0.004 0.000 0.197 156 D C 2.069 178.354 176.300 -0.025 0.000 0.995 156 D CA 1.277 55.258 54.000 -0.031 0.000 0.846 156 D CB -0.184 40.609 40.800 -0.012 0.000 0.941 156 D HN 0.425 nan 8.370 nan 0.000 0.456 157 K N 0.425 120.790 120.400 -0.058 0.000 2.444 157 K HA 0.001 4.319 4.320 -0.004 0.000 0.193 157 K C -0.096 176.475 176.600 -0.049 0.000 1.024 157 K CA 0.027 56.286 56.287 -0.048 0.000 1.077 157 K CB 0.602 33.066 32.500 -0.061 0.000 0.833 157 K HN -0.095 nan 8.250 nan 0.000 0.517 158 E N -0.183 119.985 120.200 -0.054 0.000 2.637 158 E HA -0.211 4.137 4.350 -0.004 0.000 0.265 158 E C -0.206 176.353 176.600 -0.069 0.000 1.073 158 E CA 0.805 57.172 56.400 -0.055 0.000 0.778 158 E CB -0.944 28.733 29.700 -0.038 0.000 1.362 158 E HN 0.286 nan 8.360 nan 0.000 0.413 159 M N 0.137 119.684 119.600 -0.089 0.000 2.869 159 M HA 0.047 4.524 4.480 -0.004 0.000 0.353 159 M C 1.645 177.867 176.300 -0.129 0.000 1.224 159 M CA 0.119 55.361 55.300 -0.097 0.000 0.917 159 M CB 0.470 33.015 32.600 -0.091 0.000 1.322 159 M HN 0.057 nan 8.290 nan 0.000 0.516 160 Q N 0.540 120.259 119.800 -0.136 0.000 2.364 160 Q HA -0.058 4.279 4.340 -0.004 0.000 0.209 160 Q C 1.476 177.359 176.000 -0.194 0.000 0.977 160 Q CA 1.507 57.205 55.803 -0.175 0.000 0.885 160 Q CB -1.431 27.204 28.738 -0.172 0.000 0.941 160 Q HN 0.532 nan 8.270 nan 0.000 0.464 161 V N -1.287 118.531 119.914 -0.160 0.000 2.568 161 V HA -0.229 3.888 4.120 -0.004 0.000 0.253 161 V C 2.337 178.311 176.094 -0.200 0.000 1.072 161 V CA 1.348 63.551 62.300 -0.161 0.000 1.084 161 V CB -1.073 30.679 31.823 -0.119 0.000 0.676 161 V HN 0.229 nan 8.190 nan 0.000 0.469 162 L N -0.305 120.793 121.223 -0.208 0.000 2.201 162 L HA -0.064 4.274 4.340 -0.004 0.000 0.212 162 L C 2.647 179.326 176.870 -0.319 0.000 1.105 162 L CA 0.955 55.636 54.840 -0.264 0.000 0.775 162 L CB -0.572 41.361 42.059 -0.210 0.000 0.913 162 L HN 0.270 nan 8.230 nan 0.000 0.440 163 V N 0.095 119.833 119.914 -0.293 0.000 2.295 163 V HA -0.288 3.830 4.120 -0.004 0.000 0.246 163 V C 2.721 178.647 176.094 -0.279 0.000 1.049 163 V CA 2.182 64.300 62.300 -0.304 0.000 1.024 163 V CB -0.589 31.001 31.823 -0.388 0.000 0.648 163 V HN 0.641 nan 8.190 nan 0.000 0.447 164 S N 0.028 115.548 115.700 -0.299 0.000 2.428 164 S HA -0.213 4.255 4.470 -0.004 0.000 0.230 164 S C 2.070 176.545 174.600 -0.208 0.000 1.014 164 S CA 1.379 59.496 58.200 -0.140 0.000 0.957 164 S CB -0.420 62.712 63.200 -0.114 0.000 0.784 164 S HN 0.551 nan 8.310 nan 0.000 0.499 165 R N 0.820 121.084 120.500 -0.393 0.000 2.066 165 R HA 0.130 4.467 4.340 -0.004 0.000 0.232 165 R C 2.258 177.965 176.300 -0.988 0.000 1.131 165 R CA 1.627 57.303 56.100 -0.707 0.000 0.955 165 R CB -0.478 29.321 30.300 -0.834 0.000 0.851 165 R HN 0.486 nan 8.270 nan 0.000 0.432 166 I N 0.672 120.788 120.570 -0.758 0.000 2.208 166 I HA -0.295 3.873 4.170 -0.004 0.000 0.245 166 I C 2.516 178.470 176.117 -0.271 0.000 1.097 166 I CA 1.397 62.362 61.300 -0.558 0.000 1.363 166 I CB -0.358 37.452 38.000 -0.316 0.000 1.051 166 I HN 0.310 nan 8.210 nan 0.000 0.413 167 A N -0.152 122.602 122.820 -0.110 0.000 1.908 167 A HA -0.240 4.077 4.320 -0.004 0.000 0.218 167 A C 2.484 180.082 177.584 0.024 0.000 1.181 167 A CA 2.413 54.475 52.037 0.041 0.000 0.627 167 A CB -0.828 18.303 19.000 0.218 0.000 0.818 167 A HN 0.397 nan 8.150 nan 0.000 0.445 168 S N -1.427 114.242 115.700 -0.052 0.000 2.356 168 S HA -0.163 4.304 4.470 -0.004 0.000 0.223 168 S C 1.641 176.336 174.600 0.158 0.000 1.032 168 S CA 1.249 59.459 58.200 0.017 0.000 1.005 168 S CB -0.444 62.733 63.200 -0.039 0.000 0.867 168 S HN 0.767 nan 8.310 nan 0.000 0.449 169 W N 1.809 123.074 121.300 -0.059 0.000 2.338 169 W HA -0.001 4.655 4.660 -0.005 0.000 0.304 169 W C 2.292 178.944 176.519 0.221 0.000 1.212 169 W CA 0.507 57.853 57.345 0.002 0.000 1.264 169 W CB -1.272 27.903 29.460 -0.475 0.000 1.142 169 W HN 0.352 nan 8.180 nan 0.000 0.512 170 M N -0.334 119.474 119.600 0.346 0.000 2.175 170 M HA -0.110 4.368 4.480 -0.004 0.000 0.264 170 M C 2.338 178.951 176.300 0.520 0.000 1.063 170 M CA 1.900 57.525 55.300 0.541 0.000 1.119 170 M CB -0.793 31.906 32.600 0.165 0.000 1.377 170 M HN -0.059 nan 8.290 nan 0.000 0.415 171 A N 0.105 123.110 122.820 0.307 0.000 1.898 171 A HA -0.138 4.179 4.320 -0.004 0.000 0.216 171 A C 2.192 179.905 177.584 0.214 0.000 1.181 171 A CA 2.176 54.352 52.037 0.231 0.000 0.620 171 A CB -1.167 17.916 19.000 0.140 0.000 0.819 171 A HN 0.434 nan 8.150 nan 0.000 0.442 172 T N -1.430 113.243 114.554 0.198 0.000 2.635 172 T HA -0.232 4.116 4.350 -0.004 0.000 0.267 172 T C 1.828 176.650 174.700 0.204 0.000 1.040 172 T CA 1.936 64.091 62.100 0.093 0.000 1.156 172 T CB -0.498 68.270 68.868 -0.166 0.000 0.863 172 T HN 0.541 nan 8.240 nan 0.000 0.430 173 Y N 1.349 121.862 120.300 0.355 0.000 2.181 173 Y HA -0.053 4.495 4.550 -0.003 0.000 0.288 173 Y C 2.161 178.080 175.900 0.031 0.000 1.146 173 Y CA 0.865 59.175 58.100 0.349 0.000 1.164 173 Y CB -0.443 38.341 38.460 0.540 0.000 0.982 173 Y HN 0.123 nan 8.280 nan 0.000 0.515 174 L N 0.484 121.845 121.223 0.230 0.000 2.056 174 L HA -0.190 4.147 4.340 -0.004 0.000 0.207 174 L C 1.671 178.556 176.870 0.025 0.000 1.078 174 L CA 2.217 57.074 54.840 0.028 0.000 0.749 174 L CB -1.038 41.124 42.059 0.170 0.000 0.901 174 L HN 0.232 nan 8.230 nan 0.000 0.433 175 N N -0.762 117.970 118.700 0.055 0.000 2.142 175 N HA -0.202 4.535 4.740 -0.004 0.000 0.186 175 N C 1.425 176.883 175.510 -0.088 0.000 1.023 175 N CA 1.162 54.218 53.050 0.010 0.000 0.852 175 N CB -0.133 38.366 38.487 0.020 0.000 0.998 175 N HN 0.469 nan 8.380 nan 0.000 0.424 176 D N 0.071 120.365 120.400 -0.177 0.000 2.091 176 D HA -0.114 4.524 4.640 -0.004 0.000 0.199 176 D C 1.510 177.541 176.300 -0.449 0.000 0.980 176 D CA 1.425 55.209 54.000 -0.359 0.000 0.831 176 D CB 0.034 40.523 40.800 -0.518 0.000 0.987 176 D HN 0.308 nan 8.370 nan 0.000 0.460 177 H N -1.021 117.825 119.070 -0.374 0.000 2.639 177 H HA 0.255 4.808 4.556 -0.004 0.000 0.267 177 H C 1.832 176.901 175.328 -0.432 0.000 0.958 177 H CA 0.246 56.000 56.048 -0.490 0.000 1.221 177 H CB 0.993 30.209 29.762 -0.910 0.000 1.446 177 H HN 0.191 nan 8.280 nan 0.000 0.512 178 L N -0.061 121.013 121.223 -0.250 0.000 2.467 178 L HA 0.052 4.390 4.340 -0.004 0.000 0.213 178 L C 2.246 179.049 176.870 -0.112 0.000 1.053 178 L CA 0.206 54.890 54.840 -0.260 0.000 0.847 178 L CB 0.140 42.002 42.059 -0.328 0.000 1.075 178 L HN -0.025 nan 8.230 nan 0.000 0.479 179 E N 0.857 121.020 120.200 -0.062 0.000 2.130 179 E HA -0.199 4.148 4.350 -0.004 0.000 0.196 179 E C -0.453 176.121 176.600 -0.044 0.000 0.998 179 E CA 1.462 57.847 56.400 -0.024 0.000 0.806 179 E CB -1.258 28.461 29.700 0.031 0.000 0.738 179 E HN 0.396 nan 8.360 nan 0.000 0.459 180 P HA -0.187 nan 4.420 nan 0.000 0.215 180 P C 1.230 178.510 177.300 -0.034 0.000 1.157 180 P CA 1.261 64.334 63.100 -0.046 0.000 0.874 180 P CB -0.334 31.338 31.700 -0.047 0.000 0.790 181 W N 0.078 121.250 121.300 -0.213 0.000 2.381 181 W HA -0.099 4.559 4.660 -0.003 0.000 0.301 181 W C 2.045 178.378 176.519 -0.308 0.000 1.205 181 W CA 1.111 58.304 57.345 -0.252 0.000 1.285 181 W CB -0.678 28.603 29.460 -0.300 0.000 1.133 181 W HN -0.219 nan 8.180 nan 0.000 0.521 182 I N 0.596 121.134 120.570 -0.053 0.000 2.163 182 I HA -0.389 3.779 4.170 -0.004 0.000 0.243 182 I C 2.575 178.526 176.117 -0.276 0.000 1.085 182 I CA 1.350 62.494 61.300 -0.259 0.000 1.347 182 I CB -0.717 37.104 38.000 -0.298 0.000 1.044 182 I HN 0.043 nan 8.210 nan 0.000 0.408 183 Q N 0.201 119.889 119.800 -0.186 0.000 2.167 183 Q HA -0.246 4.091 4.340 -0.004 0.000 0.202 183 Q C 2.018 177.916 176.000 -0.171 0.000 0.970 183 Q CA 1.437 57.164 55.803 -0.127 0.000 0.855 183 Q CB -0.362 28.334 28.738 -0.070 0.000 0.911 183 Q HN 0.501 nan 8.270 nan 0.000 0.438 184 E N 1.072 121.116 120.200 -0.261 0.000 2.150 184 E HA -0.078 4.270 4.350 -0.004 0.000 0.193 184 E C 0.784 177.154 176.600 -0.383 0.000 0.985 184 E CA 0.851 57.074 56.400 -0.294 0.000 0.814 184 E CB 0.078 29.586 29.700 -0.320 0.000 0.752 184 E HN 0.254 nan 8.360 nan 0.000 0.466 185 N N -0.690 117.654 118.700 -0.594 0.000 2.279 185 N HA 0.139 4.877 4.740 -0.004 0.000 0.226 185 N C 0.159 175.592 175.510 -0.129 0.000 1.126 185 N CA 0.658 53.380 53.050 -0.546 0.000 0.846 185 N CB 1.330 39.063 38.487 -1.257 0.000 1.050 185 N HN 0.299 nan 8.380 nan 0.000 0.502 186 G N 0.145 108.902 108.800 -0.073 0.000 2.168 186 G HA2 -0.127 3.830 3.960 -0.004 0.000 0.197 186 G HA3 -0.127 3.830 3.960 -0.004 0.000 0.197 186 G C 0.509 175.464 174.900 0.092 0.000 0.997 186 G CA 0.052 45.175 45.100 0.039 0.000 0.658 186 G HN 0.674 nan 8.290 nan 0.000 0.513 187 G N -1.305 107.537 108.800 0.071 0.000 2.752 187 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.234 187 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.234 187 G C 0.734 175.730 174.900 0.159 0.000 1.367 187 G CA 0.548 45.688 45.100 0.065 0.000 0.879 187 G HN 0.984 nan 8.290 nan 0.000 0.563 188 W N -0.407 121.031 121.300 0.231 0.000 2.465 188 W HA 0.086 4.742 4.660 -0.006 0.000 0.268 188 W C 2.331 178.950 176.519 0.165 0.000 1.242 188 W CA 0.867 58.336 57.345 0.207 0.000 1.248 188 W CB -0.013 29.515 29.460 0.112 0.000 1.118 188 W HN 0.576 nan 8.180 nan 0.000 0.587 189 D N -0.523 120.060 120.400 0.304 0.000 2.104 189 D HA -0.168 4.469 4.640 -0.004 0.000 0.194 189 D C 2.095 178.464 176.300 0.115 0.000 0.994 189 D CA 1.991 56.100 54.000 0.182 0.000 0.830 189 D CB -0.836 40.039 40.800 0.125 0.000 0.959 189 D HN 0.004 nan 8.370 nan 0.000 0.452 190 T N 0.289 114.897 114.554 0.090 0.000 2.788 190 T HA -0.142 4.205 4.350 -0.004 0.000 0.268 190 T C 1.685 176.233 174.700 -0.254 0.000 1.044 190 T CA 0.572 62.660 62.100 -0.020 0.000 1.139 190 T CB -0.456 68.468 68.868 0.094 0.000 0.867 190 T HN 0.131 nan 8.240 nan 0.000 0.454 191 F N 1.878 121.528 119.950 -0.501 0.000 2.091 191 F HA -0.195 4.329 4.527 -0.005 0.000 0.299 191 F C 2.209 177.958 175.800 -0.085 0.000 1.103 191 F CA 1.113 58.792 58.000 -0.534 0.000 1.228 191 F CB -0.551 38.347 39.000 -0.169 0.000 0.984 191 F HN -0.079 nan 8.300 nan 0.000 0.477 192 V N 0.556 120.558 119.914 0.147 0.000 2.295 192 V HA -0.325 3.792 4.120 -0.004 0.000 0.246 192 V C 2.117 178.181 176.094 -0.050 0.000 1.049 192 V CA 2.202 64.549 62.300 0.077 0.000 1.024 192 V CB -0.827 31.082 31.823 0.144 0.000 0.648 192 V HN 0.285 nan 8.190 nan 0.000 0.447 193 D N 0.090 120.453 120.400 -0.062 0.000 2.133 193 D HA -0.197 4.440 4.640 -0.004 0.000 0.192 193 D C 2.090 178.292 176.300 -0.164 0.000 1.001 193 D CA 1.451 55.397 54.000 -0.089 0.000 0.844 193 D CB -0.306 40.448 40.800 -0.077 0.000 0.944 193 D HN 0.342 nan 8.370 nan 0.000 0.447 194 L N -1.298 119.760 121.223 -0.275 0.000 2.072 194 L HA -0.137 4.201 4.340 -0.004 0.000 0.205 194 L C 1.742 178.321 176.870 -0.485 0.000 1.079 194 L CA 1.029 55.621 54.840 -0.414 0.000 0.752 194 L CB -0.043 41.650 42.059 -0.609 0.000 0.906 194 L HN 0.095 nan 8.230 nan 0.000 0.436 195 Y N -1.352 118.678 120.300 -0.450 0.000 2.430 195 Y HA 0.266 4.812 4.550 -0.006 0.000 0.248 195 Y C 1.509 177.279 175.900 -0.217 0.000 1.108 195 Y CA -0.197 57.675 58.100 -0.380 0.000 1.264 195 Y CB 0.211 38.265 38.460 -0.677 0.000 1.172 195 Y HN -0.006 nan 8.280 nan 0.000 0.520 196 G N 0.000 108.779 108.800 -0.034 0.000 5.446 196 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 196 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 196 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925