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 3ilb_1_N DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGH SSSLDAREVI PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGAIV 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 0.000 174.640 174.600 0.066 0.000 1.055 2 S CA 0.000 58.243 58.200 0.072 0.000 1.107 2 S CB 0.000 63.265 63.200 0.108 0.000 0.593 3 Q N 2.132 121.959 119.800 0.046 0.000 2.172 3 Q HA 0.020 4.359 4.340 -0.002 0.000 0.200 3 Q C 1.945 177.960 176.000 0.025 0.000 0.964 3 Q CA 1.519 57.341 55.803 0.030 0.000 0.855 3 Q CB -0.399 28.348 28.738 0.016 0.000 0.918 3 Q HN 0.719 nan 8.270 nan 0.000 0.444 4 S N 1.763 117.482 115.700 0.031 0.000 2.359 4 S HA -0.132 4.337 4.470 -0.002 0.000 0.224 4 S C 1.635 176.235 174.600 -0.000 0.000 1.035 4 S CA 1.222 59.426 58.200 0.006 0.000 1.018 4 S CB -0.182 63.034 63.200 0.026 0.000 0.876 4 S HN 0.414 nan 8.310 nan 0.000 0.448 5 N N 1.075 119.820 118.700 0.075 0.000 2.166 5 N HA -0.065 4.674 4.740 -0.002 0.000 0.186 5 N C 1.698 177.280 175.510 0.119 0.000 1.019 5 N CA 0.704 53.835 53.050 0.135 0.000 0.856 5 N CB -0.343 38.274 38.487 0.217 0.000 0.993 5 N HN 0.320 nan 8.380 nan 0.000 0.426 6 R N 1.168 121.716 120.500 0.080 0.000 2.120 6 R HA -0.048 4.291 4.340 -0.002 0.000 0.234 6 R C 1.732 178.041 176.300 0.014 0.000 1.123 6 R CA 1.007 57.140 56.100 0.056 0.000 0.975 6 R CB 0.064 30.385 30.300 0.036 0.000 0.866 6 R HN 0.369 nan 8.270 nan 0.000 0.446 7 E N 0.131 120.326 120.200 -0.010 0.000 2.076 7 E HA -0.092 4.257 4.350 -0.002 0.000 0.190 7 E C 2.137 178.703 176.600 -0.057 0.000 0.979 7 E CA 0.449 56.817 56.400 -0.054 0.000 0.807 7 E CB 0.074 29.736 29.700 -0.064 0.000 0.761 7 E HN 0.255 nan 8.360 nan 0.000 0.454 8 L N 0.366 121.549 121.223 -0.066 0.000 2.013 8 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 8 L C 2.492 179.453 176.870 0.152 0.000 1.073 8 L CA 0.941 55.732 54.840 -0.083 0.000 0.753 8 L CB -0.498 41.412 42.059 -0.248 0.000 0.890 8 L HN 0.112 nan 8.230 nan 0.000 0.432 9 V N -0.666 119.403 119.914 0.258 0.000 2.220 9 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 9 V C 2.402 178.611 176.094 0.193 0.000 1.049 9 V CA 1.849 64.336 62.300 0.312 0.000 1.003 9 V CB -0.307 31.624 31.823 0.180 0.000 0.634 9 V HN 0.180 nan 8.190 nan 0.000 0.444 10 V N 0.430 120.354 119.914 0.016 0.000 2.332 10 V HA -0.334 3.784 4.120 -0.002 0.000 0.248 10 V C 2.271 178.271 176.094 -0.157 0.000 1.055 10 V CA 2.567 64.736 62.300 -0.219 0.000 1.038 10 V CB -0.754 30.831 31.823 -0.395 0.000 0.651 10 V HN 0.735 nan 8.190 nan 0.000 0.450 11 D N -0.857 119.507 120.400 -0.061 0.000 2.117 11 D HA -0.236 4.403 4.640 -0.002 0.000 0.197 11 D C 1.950 178.308 176.300 0.098 0.000 0.987 11 D CA 1.335 55.319 54.000 -0.027 0.000 0.829 11 D CB -0.170 40.601 40.800 -0.049 0.000 0.961 11 D HN 0.388 nan 8.370 nan 0.000 0.460 12 F N 0.525 120.503 119.950 0.046 0.000 2.146 12 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 12 F C 1.833 177.758 175.800 0.209 0.000 1.096 12 F CA 1.165 59.250 58.000 0.141 0.000 1.275 12 F CB -0.066 39.034 39.000 0.167 0.000 1.008 12 F HN -0.006 nan 8.300 nan 0.000 0.480 13 L N -1.061 120.372 121.223 0.350 0.000 2.056 13 L HA -0.203 4.136 4.340 -0.002 0.000 0.207 13 L C 2.542 179.547 176.870 0.226 0.000 1.078 13 L CA 1.254 56.262 54.840 0.279 0.000 0.749 13 L CB -1.253 41.042 42.059 0.393 0.000 0.901 13 L HN 0.002 nan 8.230 nan 0.000 0.433 14 S N -0.726 115.093 115.700 0.197 0.000 2.359 14 S HA -0.274 4.195 4.470 -0.002 0.000 0.223 14 S C 1.944 176.620 174.600 0.127 0.000 1.039 14 S CA 1.772 60.072 58.200 0.167 0.000 1.042 14 S CB -0.531 62.680 63.200 0.019 0.000 0.915 14 S HN 0.419 nan 8.310 nan 0.000 0.439 15 Y N 2.610 122.876 120.300 -0.056 0.000 2.081 15 Y HA -0.210 4.338 4.550 -0.003 0.000 0.280 15 Y C 2.187 178.014 175.900 -0.121 0.000 1.163 15 Y CA 1.689 59.723 58.100 -0.110 0.000 1.135 15 Y CB -0.336 38.012 38.460 -0.187 0.000 0.970 15 Y HN 0.022 nan 8.280 nan 0.000 0.498 16 K N 0.262 120.490 120.400 -0.287 0.000 2.026 16 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 16 K C 2.292 178.799 176.600 -0.155 0.000 1.048 16 K CA 1.645 57.737 56.287 -0.326 0.000 0.929 16 K CB -0.873 31.511 32.500 -0.193 0.000 0.713 16 K HN 0.418 nan 8.250 nan 0.000 0.439 17 L N 0.750 121.966 121.223 -0.012 0.000 2.017 17 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 17 L C 2.718 179.620 176.870 0.055 0.000 1.073 17 L CA 1.462 56.360 54.840 0.098 0.000 0.745 17 L CB -0.535 41.616 42.059 0.153 0.000 0.894 17 L HN 0.189 nan 8.230 nan 0.000 0.432 18 S N -0.883 114.816 115.700 -0.001 0.000 2.382 18 S HA -0.275 4.194 4.470 -0.002 0.000 0.228 18 S C 2.010 176.535 174.600 -0.126 0.000 1.027 18 S CA 1.497 59.678 58.200 -0.032 0.000 0.991 18 S CB -0.188 63.017 63.200 0.007 0.000 0.823 18 S HN 0.441 nan 8.310 nan 0.000 0.469 19 Q N -0.195 119.464 119.800 -0.235 0.000 2.124 19 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 19 Q C 1.181 177.061 176.000 -0.199 0.000 0.977 19 Q CA 1.343 56.978 55.803 -0.278 0.000 0.850 19 Q CB 0.006 28.451 28.738 -0.489 0.000 0.901 19 Q HN 0.349 nan 8.270 nan 0.000 0.429 20 K N -1.314 118.978 120.400 -0.179 0.000 2.404 20 K HA 0.147 4.465 4.320 -0.002 0.000 0.194 20 K C 0.435 176.777 176.600 -0.431 0.000 1.023 20 K CA 0.668 56.832 56.287 -0.206 0.000 1.094 20 K CB 0.809 33.266 32.500 -0.073 0.000 0.841 20 K HN 0.374 nan 8.250 nan 0.000 0.523 21 G N -0.497 108.086 108.800 -0.362 0.000 2.138 21 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.193 21 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.193 21 G C -0.445 174.211 174.900 -0.406 0.000 0.998 21 G CA -0.349 44.514 45.100 -0.395 0.000 0.668 21 G HN 0.150 nan 8.290 nan 0.000 0.516 22 Y N 0.627 120.908 120.300 -0.031 0.000 2.772 22 Y HA 0.803 5.353 4.550 -0.001 0.000 0.324 22 Y C 0.813 176.711 175.900 -0.002 0.000 1.169 22 Y CA -0.889 57.197 58.100 -0.023 0.000 1.198 22 Y CB 1.487 39.927 38.460 -0.034 0.000 1.402 22 Y HN 0.522 nan 8.280 nan 0.000 0.577 23 S N -0.630 115.200 115.700 0.217 0.000 2.549 23 S HA 0.148 4.617 4.470 -0.002 0.000 0.280 23 S C -0.014 174.668 174.600 0.136 0.000 1.109 23 S CA -1.038 57.256 58.200 0.156 0.000 0.905 23 S CB 1.161 64.432 63.200 0.118 0.000 1.081 23 S HN 0.952 nan 8.310 nan 0.000 0.477 24 W N 3.153 124.459 121.300 0.010 0.000 2.331 24 W HA -0.087 4.572 4.660 -0.002 0.000 0.291 24 W C -0.091 176.413 176.519 -0.026 0.000 1.214 24 W CA 1.621 58.958 57.345 -0.013 0.000 1.228 24 W CB -0.568 28.888 29.460 -0.007 0.000 1.135 24 W HN 0.806 nan 8.180 nan 0.000 0.537 71 H N -0.175 118.896 119.070 0.002 0.000 2.858 71 H HA 0.815 5.370 4.556 -0.002 0.000 0.318 71 H C -0.288 175.043 175.328 0.005 0.000 1.419 71 H CA 0.417 56.467 56.048 0.003 0.000 1.373 71 H CB 1.791 31.555 29.762 0.004 0.000 1.915 71 H HN 0.767 nan 8.280 nan 0.000 0.704 72 S N -0.506 115.304 115.700 0.184 0.000 2.570 72 S HA 0.369 4.838 4.470 -0.002 0.000 0.270 72 S C -0.891 173.759 174.600 0.083 0.000 1.149 72 S CA -0.969 57.289 58.200 0.097 0.000 0.837 72 S CB 1.474 64.711 63.200 0.061 0.000 1.124 72 S HN 0.484 nan 8.310 nan 0.000 0.465 73 S N 2.372 118.105 115.700 0.054 0.000 2.568 73 S HA 0.395 4.864 4.470 -0.002 0.000 0.282 73 S C 0.806 175.429 174.600 0.039 0.000 1.338 73 S CA -0.285 57.938 58.200 0.039 0.000 1.045 73 S CB 0.221 63.442 63.200 0.035 0.000 0.873 73 S HN 1.078 nan 8.310 nan 0.000 0.516 74 S N 2.130 117.848 115.700 0.030 0.000 2.596 74 S HA 0.245 4.714 4.470 -0.002 0.000 0.260 74 S C 1.274 175.890 174.600 0.025 0.000 1.336 74 S CA -0.763 57.454 58.200 0.027 0.000 0.993 74 S CB 0.057 63.270 63.200 0.020 0.000 0.923 74 S HN 0.556 nan 8.310 nan 0.000 0.567 75 L N 0.211 121.447 121.223 0.023 0.000 2.083 75 L HA -0.106 4.233 4.340 -0.002 0.000 0.209 75 L C 2.460 179.342 176.870 0.019 0.000 1.083 75 L CA 1.407 56.259 54.840 0.021 0.000 0.752 75 L CB -0.873 41.197 42.059 0.018 0.000 0.899 75 L HN 0.698 nan 8.230 nan 0.000 0.433 76 D N 0.792 121.202 120.400 0.017 0.000 2.347 76 D HA -0.221 4.418 4.640 -0.002 0.000 0.189 76 D C 1.102 177.412 176.300 0.018 0.000 1.020 76 D CA 1.440 55.449 54.000 0.015 0.000 0.875 76 D CB -0.151 40.656 40.800 0.013 0.000 0.928 76 D HN 0.330 nan 8.370 nan 0.000 0.454 77 A N 0.160 122.993 122.820 0.021 0.000 2.565 77 A HA -0.031 4.287 4.320 -0.002 0.000 0.237 77 A C 1.538 179.142 177.584 0.033 0.000 1.053 77 A CA 0.378 52.431 52.037 0.027 0.000 0.755 77 A CB 0.170 19.188 19.000 0.030 0.000 0.980 77 A HN 0.295 nan 8.150 nan 0.000 0.506 78 R N 0.447 120.969 120.500 0.037 0.000 2.091 78 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 78 R C -0.493 175.844 176.300 0.061 0.000 1.136 78 R CA 1.829 57.956 56.100 0.044 0.000 0.959 78 R CB 0.025 30.354 30.300 0.048 0.000 0.856 78 R HN 0.858 nan 8.270 nan 0.000 0.437 79 E N -0.671 119.572 120.200 0.072 0.000 2.218 79 E HA 0.086 4.435 4.350 -0.002 0.000 0.263 79 E C 0.026 176.669 176.600 0.070 0.000 0.879 79 E CA -0.279 56.176 56.400 0.091 0.000 0.762 79 E CB 2.320 32.098 29.700 0.131 0.000 1.166 79 E HN 0.078 nan 8.360 nan 0.000 0.415 80 V N 0.301 120.253 119.914 0.065 0.000 3.643 80 V HA 0.349 4.468 4.120 -0.002 0.000 0.280 80 V C 0.669 176.794 176.094 0.052 0.000 1.351 80 V CA -0.051 62.279 62.300 0.051 0.000 1.073 80 V CB 0.207 32.055 31.823 0.042 0.000 0.863 80 V HN 0.575 nan 8.190 nan 0.000 0.436 81 I N 3.741 124.350 120.570 0.065 0.000 2.395 81 I HA 0.439 4.608 4.170 -0.002 0.000 0.289 81 I C -2.030 174.120 176.117 0.056 0.000 1.023 81 I CA -2.097 59.239 61.300 0.061 0.000 1.350 81 I CB 1.699 39.743 38.000 0.073 0.000 1.409 81 I HN 0.216 nan 8.210 nan 0.000 0.507 82 P HA -0.033 nan 4.420 nan 0.000 0.263 82 P C 0.623 177.930 177.300 0.013 0.000 1.195 82 P CA -0.177 62.936 63.100 0.023 0.000 0.762 82 P CB 0.473 32.182 31.700 0.015 0.000 0.799 83 M N 4.780 124.377 119.600 -0.005 0.000 2.146 83 M HA -0.266 4.213 4.480 -0.002 0.000 0.256 83 M C 1.887 178.154 176.300 -0.056 0.000 1.075 83 M CA 2.398 57.671 55.300 -0.044 0.000 1.082 83 M CB -1.290 31.277 32.600 -0.055 0.000 1.355 83 M HN 0.488 nan 8.290 nan 0.000 0.402 84 A N -0.686 122.112 122.820 -0.038 0.000 1.908 84 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 84 A C 2.342 179.905 177.584 -0.035 0.000 1.181 84 A CA 2.307 54.319 52.037 -0.041 0.000 0.627 84 A CB -1.375 17.608 19.000 -0.029 0.000 0.818 84 A HN 0.673 nan 8.150 nan 0.000 0.445 85 A N -0.882 121.931 122.820 -0.012 0.000 1.970 85 A HA 0.157 4.476 4.320 -0.002 0.000 0.216 85 A C 2.183 179.786 177.584 0.031 0.000 1.170 85 A CA 1.408 53.450 52.037 0.007 0.000 0.645 85 A CB -0.657 18.354 19.000 0.019 0.000 0.816 85 A HN 0.346 nan 8.150 nan 0.000 0.447 86 V N 0.313 120.239 119.914 0.020 0.000 2.270 86 V HA -0.278 3.841 4.120 -0.002 0.000 0.245 86 V C 2.406 178.473 176.094 -0.045 0.000 1.043 86 V CA 2.373 64.691 62.300 0.030 0.000 1.014 86 V CB -0.748 31.013 31.823 -0.103 0.000 0.645 86 V HN 0.534 nan 8.190 nan 0.000 0.447 87 K N -0.236 120.097 120.400 -0.113 0.000 2.063 87 K HA -0.279 4.040 4.320 -0.002 0.000 0.208 87 K C 2.303 178.858 176.600 -0.075 0.000 1.048 87 K CA 1.825 58.037 56.287 -0.124 0.000 0.928 87 K CB -0.247 32.180 32.500 -0.123 0.000 0.713 87 K HN 0.320 nan 8.250 nan 0.000 0.442 88 Q N 0.753 120.521 119.800 -0.053 0.000 2.046 88 Q HA -0.051 4.288 4.340 -0.002 0.000 0.200 88 Q C 1.936 177.947 176.000 0.018 0.000 0.975 88 Q CA 1.982 57.754 55.803 -0.052 0.000 0.836 88 Q CB -0.394 28.322 28.738 -0.037 0.000 0.896 88 Q HN 0.298 nan 8.270 nan 0.000 0.428 89 A N -0.014 122.857 122.820 0.085 0.000 1.972 89 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 89 A C 1.985 179.758 177.584 0.315 0.000 1.169 89 A CA 1.536 53.674 52.037 0.168 0.000 0.635 89 A CB -0.708 18.387 19.000 0.158 0.000 0.810 89 A HN 0.448 nan 8.150 nan 0.000 0.446 90 L N -0.444 120.952 121.223 0.289 0.000 2.095 90 L HA 0.004 4.343 4.340 -0.002 0.000 0.204 90 L C 2.385 179.485 176.870 0.383 0.000 1.080 90 L CA 1.572 56.559 54.840 0.246 0.000 0.759 90 L CB -0.624 41.336 42.059 -0.166 0.000 0.914 90 L HN 0.324 nan 8.230 nan 0.000 0.439 91 R N -0.218 120.416 120.500 0.223 0.000 2.096 91 R HA -0.217 4.122 4.340 -0.002 0.000 0.240 91 R C 2.126 178.559 176.300 0.222 0.000 1.139 91 R CA 2.149 58.294 56.100 0.076 0.000 0.952 91 R CB -0.416 29.596 30.300 -0.480 0.000 0.854 91 R HN 0.515 nan 8.270 nan 0.000 0.436 92 E N -0.100 120.208 120.200 0.179 0.000 2.106 92 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 92 E C 1.975 178.757 176.600 0.303 0.000 0.984 92 E CA 1.008 57.532 56.400 0.206 0.000 0.806 92 E CB -0.024 29.761 29.700 0.141 0.000 0.750 92 E HN 0.377 nan 8.360 nan 0.000 0.458 93 A N 1.012 124.063 122.820 0.385 0.000 1.897 93 A HA -0.018 4.301 4.320 -0.002 0.000 0.215 93 A C 2.412 180.311 177.584 0.525 0.000 1.181 93 A CA 1.407 53.736 52.037 0.487 0.000 0.620 93 A CB -0.975 18.376 19.000 0.586 0.000 0.821 93 A HN 0.344 nan 8.150 nan 0.000 0.443 94 G N -0.160 108.986 108.800 0.578 0.000 2.422 94 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 94 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 94 G C 1.151 176.388 174.900 0.563 0.000 1.146 94 G CA 1.247 46.764 45.100 0.695 0.000 0.769 94 G HN 0.429 nan 8.290 nan 0.000 0.547 95 D N 0.665 121.325 120.400 0.433 0.000 2.084 95 D HA -0.066 4.572 4.640 -0.002 0.000 0.194 95 D C 2.528 179.004 176.300 0.292 0.000 0.990 95 D CA 0.812 55.004 54.000 0.319 0.000 0.826 95 D CB -0.203 40.757 40.800 0.267 0.000 0.971 95 D HN 0.326 nan 8.370 nan 0.000 0.453 96 E N -0.100 120.278 120.200 0.297 0.000 2.118 96 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 96 E C 2.092 178.861 176.600 0.281 0.000 0.992 96 E CA 0.513 57.060 56.400 0.244 0.000 0.804 96 E CB -0.336 29.512 29.700 0.245 0.000 0.741 96 E HN 0.329 nan 8.360 nan 0.000 0.458 97 F N 2.145 122.266 119.950 0.285 0.000 2.146 97 F HA -0.109 4.417 4.527 -0.002 0.000 0.298 97 F C 2.280 178.256 175.800 0.294 0.000 1.096 97 F CA 1.512 59.717 58.000 0.343 0.000 1.275 97 F CB -0.142 39.108 39.000 0.418 0.000 1.008 97 F HN -0.087 nan 8.300 nan 0.000 0.480 98 E N 0.274 120.813 120.200 0.565 0.000 2.171 98 E HA -0.224 4.125 4.350 -0.002 0.000 0.197 98 E C 2.162 178.823 176.600 0.102 0.000 0.997 98 E CA 1.548 58.161 56.400 0.355 0.000 0.810 98 E CB -0.258 29.647 29.700 0.342 0.000 0.738 98 E HN 0.531 nan 8.360 nan 0.000 0.467 99 L N -0.359 120.901 121.223 0.062 0.000 2.270 99 L HA -0.041 4.298 4.340 -0.002 0.000 0.210 99 L C 2.558 179.352 176.870 -0.127 0.000 1.104 99 L CA 0.522 55.354 54.840 -0.013 0.000 0.804 99 L CB -0.107 41.959 42.059 0.012 0.000 0.937 99 L HN -0.010 nan 8.230 nan 0.000 0.450 100 R N 0.192 120.544 120.500 -0.247 0.000 2.055 100 R HA -0.079 4.260 4.340 -0.002 0.000 0.226 100 R C 0.085 175.963 176.300 -0.704 0.000 1.135 100 R CA 1.243 57.021 56.100 -0.536 0.000 0.959 100 R CB -0.134 29.721 30.300 -0.742 0.000 0.854 100 R HN 0.175 nan 8.270 nan 0.000 0.431 101 Y N 0.832 120.867 120.300 -0.442 0.000 2.958 101 Y HA 0.389 4.939 4.550 -0.000 0.000 0.336 101 Y C 0.955 176.675 175.900 -0.300 0.000 1.160 101 Y CA -0.745 57.084 58.100 -0.451 0.000 1.292 101 Y CB 0.885 38.882 38.460 -0.771 0.000 1.306 101 Y HN -0.083 nan 8.280 nan 0.000 0.547 102 R N 1.076 121.523 120.500 -0.088 0.000 2.148 102 R HA -0.017 4.322 4.340 -0.002 0.000 0.227 102 R C 1.055 177.347 176.300 -0.013 0.000 1.103 102 R CA 1.058 57.139 56.100 -0.031 0.000 0.983 102 R CB 0.158 30.439 30.300 -0.031 0.000 0.874 102 R HN 0.572 nan 8.270 nan 0.000 0.451 103 R N -0.295 120.188 120.500 -0.028 0.000 2.334 103 R HA 0.262 4.601 4.340 -0.002 0.000 0.220 103 R C 0.417 176.688 176.300 -0.048 0.000 0.917 103 R CA 0.133 56.225 56.100 -0.014 0.000 1.073 103 R CB 0.447 30.743 30.300 -0.006 0.000 1.056 103 R HN 0.016 nan 8.270 nan 0.000 0.506 104 A N 0.703 123.426 122.820 -0.161 0.000 2.483 104 A HA 0.219 4.538 4.320 -0.002 0.000 0.238 104 A C -0.162 177.210 177.584 -0.353 0.000 1.070 104 A CA 0.056 51.824 52.037 -0.448 0.000 0.770 104 A CB -0.309 18.158 19.000 -0.889 0.000 1.008 104 A HN 0.450 nan 8.150 nan 0.000 0.497 105 F N 0.677 120.702 119.950 0.125 0.000 2.926 105 F HA -0.219 4.307 4.527 -0.002 0.000 0.288 105 F C 1.722 177.604 175.800 0.136 0.000 0.756 105 F CA 0.730 58.809 58.000 0.131 0.000 1.292 105 F CB -2.307 36.905 39.000 0.354 0.000 1.482 105 F HN 0.517 nan 8.300 nan 0.000 0.400 106 S N 0.262 116.075 115.700 0.188 0.000 2.361 106 S HA -0.154 4.315 4.470 -0.002 0.000 0.214 106 S C 1.820 176.499 174.600 0.130 0.000 1.034 106 S CA 1.651 59.936 58.200 0.141 0.000 1.025 106 S CB -0.082 63.163 63.200 0.075 0.000 0.996 106 S HN 0.511 nan 8.310 nan 0.000 0.422 107 D N 0.845 121.296 120.400 0.086 0.000 2.263 107 D HA -0.072 4.567 4.640 -0.002 0.000 0.208 107 D C 1.808 178.152 176.300 0.073 0.000 0.971 107 D CA 0.561 54.601 54.000 0.066 0.000 0.867 107 D CB -0.194 40.626 40.800 0.034 0.000 0.929 107 D HN 0.230 nan 8.370 nan 0.000 0.492 108 L N 0.955 122.233 121.223 0.091 0.000 2.023 108 L HA -0.116 4.223 4.340 -0.002 0.000 0.205 108 L C 2.848 179.841 176.870 0.204 0.000 1.073 108 L CA 1.639 56.513 54.840 0.056 0.000 0.745 108 L CB -1.483 40.518 42.059 -0.096 0.000 0.900 108 L HN 0.113 nan 8.230 nan 0.000 0.435 109 T N -4.647 110.123 114.554 0.360 0.000 2.803 109 T HA -0.160 4.189 4.350 -0.002 0.000 0.269 109 T C 1.977 176.795 174.700 0.197 0.000 1.052 109 T CA 1.651 63.951 62.100 0.333 0.000 1.136 109 T CB -0.563 68.471 68.868 0.276 0.000 0.864 109 T HN 0.169 nan 8.240 nan 0.000 0.467 110 S N 0.593 116.387 115.700 0.158 0.000 2.436 110 S HA 0.034 4.503 4.470 -0.002 0.000 0.228 110 S C 2.207 176.889 174.600 0.137 0.000 1.014 110 S CA 0.314 58.587 58.200 0.122 0.000 0.950 110 S CB -0.221 63.035 63.200 0.094 0.000 0.784 110 S HN 0.374 nan 8.310 nan 0.000 0.504 111 Q N 0.928 120.797 119.800 0.115 0.000 2.137 111 Q HA 0.160 4.499 4.340 -0.002 0.000 0.198 111 Q C 2.121 178.191 176.000 0.116 0.000 0.960 111 Q CA 0.599 56.455 55.803 0.090 0.000 0.847 111 Q CB -0.508 28.251 28.738 0.035 0.000 0.915 111 Q HN 0.444 nan 8.270 nan 0.000 0.448 112 L N 0.153 121.465 121.223 0.148 0.000 2.012 112 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 112 L C 0.598 177.608 176.870 0.233 0.000 1.073 112 L CA 1.415 56.360 54.840 0.175 0.000 0.748 112 L CB -0.301 41.905 42.059 0.245 0.000 0.891 112 L HN 0.563 nan 8.230 nan 0.000 0.431 113 H N 0.590 119.713 119.070 0.088 0.000 2.680 113 H HA -0.207 4.348 4.556 -0.002 0.000 0.328 113 H C -0.112 175.262 175.328 0.077 0.000 1.139 113 H CA 0.424 56.513 56.048 0.069 0.000 1.124 113 H CB -1.538 28.254 29.762 0.050 0.000 1.584 113 H HN 0.354 nan 8.280 nan 0.000 0.410 114 I N 3.121 123.794 120.570 0.171 0.000 2.533 114 I HA 0.147 4.316 4.170 -0.002 0.000 0.284 114 I C 0.900 177.100 176.117 0.138 0.000 1.109 114 I CA 0.999 62.410 61.300 0.183 0.000 1.412 114 I CB 0.463 38.568 38.000 0.175 0.000 1.396 114 I HN 0.602 nan 8.210 nan 0.000 0.543 115 T N 3.475 118.130 114.554 0.167 0.000 2.716 115 T HA 0.525 4.874 4.350 -0.002 0.000 0.286 115 T C -2.322 172.445 174.700 0.111 0.000 1.052 115 T CA -1.354 60.815 62.100 0.116 0.000 1.024 115 T CB 1.481 70.427 68.868 0.130 0.000 1.349 115 T HN 0.246 nan 8.240 nan 0.000 0.525 116 P HA 0.206 nan 4.420 nan 0.000 0.242 116 P C 1.173 178.527 177.300 0.091 0.000 1.197 116 P CA 0.446 63.584 63.100 0.064 0.000 0.765 116 P CB -0.324 31.391 31.700 0.025 0.000 0.936 117 G N -1.551 107.308 108.800 0.100 0.000 2.921 117 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.213 117 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.213 117 G C 0.416 175.380 174.900 0.107 0.000 1.143 117 G CA 0.111 45.266 45.100 0.091 0.000 0.764 117 G HN 0.151 nan 8.290 nan 0.000 0.542 118 T N 1.855 116.498 114.554 0.148 0.000 2.934 118 T HA 0.457 4.806 4.350 -0.002 0.000 0.306 118 T C 0.515 175.277 174.700 0.103 0.000 1.042 118 T CA 0.358 62.536 62.100 0.129 0.000 1.145 118 T CB 1.446 70.433 68.868 0.200 0.000 0.982 118 T HN 0.346 nan 8.240 nan 0.000 0.544 119 A N 2.237 125.026 122.820 -0.051 0.000 2.281 119 A HA 0.552 4.871 4.320 -0.002 0.000 0.329 119 A C 0.813 178.130 177.584 -0.446 0.000 1.122 119 A CA -0.827 51.142 52.037 -0.112 0.000 0.850 119 A CB 0.291 19.263 19.000 -0.047 0.000 1.207 119 A HN 0.925 nan 8.150 nan 0.000 0.495 120 Y N 0.279 120.238 120.300 -0.569 0.000 2.097 120 Y HA -0.274 4.275 4.550 -0.002 0.000 0.282 120 Y C 2.248 177.930 175.900 -0.362 0.000 1.152 120 Y CA 2.841 60.448 58.100 -0.822 0.000 1.136 120 Y CB -0.415 37.796 38.460 -0.416 0.000 0.975 120 Y HN 0.733 nan 8.280 nan 0.000 0.498 121 Q N 0.329 119.955 119.800 -0.290 0.000 2.182 121 Q HA -0.234 4.105 4.340 -0.002 0.000 0.213 121 Q C 2.494 178.335 176.000 -0.264 0.000 1.000 121 Q CA 2.434 58.087 55.803 -0.250 0.000 0.889 121 Q CB -0.834 27.858 28.738 -0.077 0.000 0.932 121 Q HN 0.485 nan 8.270 nan 0.000 0.415 122 S N -0.505 115.053 115.700 -0.236 0.000 2.371 122 S HA -0.067 4.402 4.470 -0.002 0.000 0.224 122 S C 1.468 175.970 174.600 -0.164 0.000 1.029 122 S CA 0.819 58.920 58.200 -0.165 0.000 0.978 122 S CB -0.386 62.749 63.200 -0.109 0.000 0.833 122 S HN 0.467 nan 8.310 nan 0.000 0.466 123 F N 2.588 122.283 119.950 -0.425 0.000 2.095 123 F HA -0.151 4.374 4.527 -0.002 0.000 0.298 123 F C 2.365 178.001 175.800 -0.273 0.000 1.104 123 F CA 1.975 59.799 58.000 -0.293 0.000 1.232 123 F CB -0.416 38.340 39.000 -0.406 0.000 0.987 123 F HN 0.227 nan 8.300 nan 0.000 0.475 124 E N -0.131 119.860 120.200 -0.349 0.000 2.058 124 E HA -0.322 4.027 4.350 -0.002 0.000 0.194 124 E C 2.217 178.700 176.600 -0.195 0.000 0.997 124 E CA 1.755 57.988 56.400 -0.279 0.000 0.801 124 E CB -0.284 29.179 29.700 -0.394 0.000 0.746 124 E HN 0.617 nan 8.360 nan 0.000 0.450 125 Q N -0.230 119.456 119.800 -0.189 0.000 2.096 125 Q HA -0.146 4.192 4.340 -0.002 0.000 0.204 125 Q C 2.253 178.147 176.000 -0.176 0.000 0.982 125 Q CA 1.814 57.535 55.803 -0.136 0.000 0.850 125 Q CB 0.125 28.798 28.738 -0.109 0.000 0.901 125 Q HN 0.204 nan 8.270 nan 0.000 0.422 126 V N -0.545 119.226 119.914 -0.237 0.000 2.548 126 V HA -0.174 3.944 4.120 -0.002 0.000 0.249 126 V C 2.006 177.823 176.094 -0.462 0.000 1.055 126 V CA 1.102 63.227 62.300 -0.292 0.000 1.065 126 V CB -0.115 31.572 31.823 -0.228 0.000 0.681 126 V HN 0.194 nan 8.190 nan 0.000 0.462 127 V N 0.622 120.190 119.914 -0.576 0.000 2.379 127 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 127 V C 2.059 177.972 176.094 -0.302 0.000 1.044 127 V CA 2.181 64.085 62.300 -0.659 0.000 1.036 127 V CB -0.999 30.192 31.823 -1.053 0.000 0.664 127 V HN 0.649 nan 8.190 nan 0.000 0.453 128 N N 0.040 118.677 118.700 -0.105 0.000 2.182 128 N HA -0.312 4.427 4.740 -0.002 0.000 0.192 128 N C 1.773 177.275 175.510 -0.013 0.000 1.007 128 N CA 1.663 54.744 53.050 0.051 0.000 0.873 128 N CB -0.151 38.340 38.487 0.006 0.000 0.998 128 N HN 0.542 nan 8.380 nan 0.000 0.436 129 E N 0.176 120.296 120.200 -0.133 0.000 2.208 129 E HA -0.030 4.318 4.350 -0.002 0.000 0.193 129 E C 1.586 178.064 176.600 -0.203 0.000 0.988 129 E CA 0.197 56.510 56.400 -0.145 0.000 0.828 129 E CB 0.094 29.702 29.700 -0.152 0.000 0.763 129 E HN 0.161 nan 8.360 nan 0.000 0.478 130 L N -0.452 120.567 121.223 -0.339 0.000 2.191 130 L HA -0.090 4.249 4.340 -0.002 0.000 0.212 130 L C 0.850 177.379 176.870 -0.568 0.000 1.103 130 L CA 1.585 56.117 54.840 -0.513 0.000 0.769 130 L CB -0.205 41.377 42.059 -0.794 0.000 0.908 130 L HN 0.185 nan 8.230 nan 0.000 0.438 131 F N -1.175 118.676 119.950 -0.164 0.000 2.641 131 F HA 0.204 4.730 4.527 -0.002 0.000 0.302 131 F C 2.026 177.751 175.800 -0.124 0.000 1.098 131 F CA -0.236 57.671 58.000 -0.155 0.000 1.318 131 F CB -0.449 38.454 39.000 -0.161 0.000 1.035 131 F HN 0.007 nan 8.300 nan 0.000 0.551 132 R N 0.873 121.368 120.500 -0.008 0.000 2.154 132 R HA -0.216 4.123 4.340 -0.002 0.000 0.248 132 R C 0.476 176.769 176.300 -0.011 0.000 1.155 132 R CA 2.199 58.289 56.100 -0.017 0.000 0.979 132 R CB -0.485 29.784 30.300 -0.051 0.000 0.869 132 R HN 0.187 nan 8.270 nan 0.000 0.452 133 D N -0.189 120.201 120.400 -0.016 0.000 2.349 133 D HA 0.218 4.857 4.640 -0.002 0.000 0.214 133 D C 0.548 176.841 176.300 -0.012 0.000 1.063 133 D CA 1.108 55.099 54.000 -0.014 0.000 0.847 133 D CB 0.906 41.694 40.800 -0.020 0.000 0.933 133 D HN 0.541 nan 8.370 nan 0.000 0.513 134 G N -0.378 108.417 108.800 -0.010 0.000 2.462 134 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.685 134 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.685 134 G C -0.952 173.884 174.900 -0.106 0.000 1.295 134 G CA -0.714 44.352 45.100 -0.057 0.000 0.941 134 G HN 0.010 nan 8.290 nan 0.000 0.554 135 V N 2.287 121.989 119.914 -0.354 0.000 2.472 135 V HA 0.740 4.859 4.120 -0.002 0.000 0.290 135 V C 0.495 176.069 176.094 -0.867 0.000 1.037 135 V CA -0.006 61.854 62.300 -0.734 0.000 0.908 135 V CB 1.208 32.164 31.823 -1.444 0.000 0.985 135 V HN 1.133 nan 8.190 nan 0.000 0.454 136 N N 1.615 119.911 118.700 -0.673 0.000 2.825 136 N HA 0.242 4.981 4.740 -0.002 0.000 0.253 136 N C -0.152 175.217 175.510 -0.235 0.000 1.426 136 N CA -0.917 51.891 53.050 -0.403 0.000 0.851 136 N CB 1.380 39.875 38.487 0.013 0.000 1.470 136 N HN 0.445 nan 8.380 nan 0.000 0.517 137 W N 0.162 121.588 121.300 0.211 0.000 2.402 137 W HA 0.111 4.770 4.660 -0.001 0.000 0.286 137 W C 2.325 178.987 176.519 0.237 0.000 1.221 137 W CA 0.959 58.461 57.345 0.262 0.000 1.257 137 W CB -0.249 29.468 29.460 0.427 0.000 1.120 137 W HN 0.851 nan 8.180 nan 0.000 0.551 138 G N 0.281 109.386 108.800 0.509 0.000 2.422 138 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 138 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 138 G C 1.618 176.662 174.900 0.240 0.000 1.146 138 G CA 1.239 46.597 45.100 0.429 0.000 0.769 138 G HN 0.303 nan 8.290 nan 0.000 0.547 139 A N 0.254 123.138 122.820 0.107 0.000 2.016 139 A HA 0.257 4.576 4.320 -0.002 0.000 0.217 139 A C 2.327 179.906 177.584 -0.009 0.000 1.162 139 A CA 0.658 52.635 52.037 -0.098 0.000 0.662 139 A CB -0.185 18.665 19.000 -0.250 0.000 0.812 139 A HN 0.366 nan 8.150 nan 0.000 0.450 140 I N -0.313 120.392 120.570 0.225 0.000 2.179 140 I HA -0.218 3.951 4.170 -0.002 0.000 0.242 140 I C 2.336 178.704 176.117 0.419 0.000 1.088 140 I CA 1.182 62.725 61.300 0.405 0.000 1.357 140 I CB -0.381 37.810 38.000 0.319 0.000 1.051 140 I HN 0.148 nan 8.210 nan 0.000 0.409 141 V N 1.247 121.317 119.914 0.260 0.000 2.282 141 V HA -0.361 3.758 4.120 -0.002 0.000 0.249 141 V C 2.758 178.786 176.094 -0.110 0.000 1.057 141 V CA 2.158 64.534 62.300 0.127 0.000 1.032 141 V CB -1.290 30.678 31.823 0.242 0.000 0.645 141 V HN 0.527 nan 8.190 nan 0.000 0.447 142 A N -0.160 122.500 122.820 -0.266 0.000 1.883 142 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 142 A C 2.118 179.555 177.584 -0.245 0.000 1.186 142 A CA 2.200 53.925 52.037 -0.519 0.000 0.624 142 A CB -0.798 18.060 19.000 -0.237 0.000 0.822 142 A HN 0.564 nan 8.150 nan 0.000 0.444 143 F N -0.308 119.469 119.950 -0.289 0.000 2.065 143 F HA -0.236 4.290 4.527 -0.002 0.000 0.298 143 F C 1.929 177.636 175.800 -0.155 0.000 1.112 143 F CA 2.079 59.948 58.000 -0.219 0.000 1.212 143 F CB -0.641 38.343 39.000 -0.027 0.000 0.975 143 F HN 0.205 nan 8.300 nan 0.000 0.476 144 F N 0.407 120.078 119.950 -0.466 0.000 2.171 144 F HA -0.172 4.354 4.527 -0.002 0.000 0.300 144 F C 2.733 178.266 175.800 -0.443 0.000 1.090 144 F CA 1.755 59.291 58.000 -0.773 0.000 1.293 144 F CB -0.949 37.369 39.000 -1.136 0.000 1.013 144 F HN -0.064 nan 8.300 nan 0.000 0.486 145 S N -0.192 115.489 115.700 -0.032 0.000 2.382 145 S HA -0.218 4.250 4.470 -0.002 0.000 0.228 145 S C 1.850 176.508 174.600 0.096 0.000 1.027 145 S CA 1.237 59.610 58.200 0.289 0.000 0.991 145 S CB -0.666 62.669 63.200 0.224 0.000 0.823 145 S HN 0.429 nan 8.310 nan 0.000 0.469 146 F N 2.528 122.130 119.950 -0.580 0.000 2.186 146 F HA 0.038 4.564 4.527 -0.002 0.000 0.299 146 F C 2.200 177.772 175.800 -0.381 0.000 1.090 146 F CA 1.218 58.628 58.000 -0.982 0.000 1.307 146 F CB -0.995 37.157 39.000 -1.414 0.000 1.019 146 F HN 0.190 nan 8.300 nan 0.000 0.489 147 G N -0.126 108.413 108.800 -0.436 0.000 2.440 147 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 147 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 147 G C 1.929 176.737 174.900 -0.154 0.000 1.154 147 G CA 0.732 45.638 45.100 -0.324 0.000 0.767 147 G HN 0.622 nan 8.290 nan 0.000 0.552 148 G N 1.054 109.880 108.800 0.044 0.000 2.421 148 G HA2 0.056 4.015 3.960 -0.002 0.000 0.216 148 G HA3 0.056 4.015 3.960 -0.002 0.000 0.216 148 G C 2.074 176.999 174.900 0.042 0.000 1.171 148 G CA 1.532 46.711 45.100 0.131 0.000 0.775 148 G HN 0.654 nan 8.290 nan 0.000 0.543 149 A N 0.176 123.026 122.820 0.049 0.000 1.972 149 A HA 0.072 4.391 4.320 -0.002 0.000 0.219 149 A C 2.340 179.879 177.584 -0.075 0.000 1.169 149 A CA 1.407 53.480 52.037 0.060 0.000 0.635 149 A CB -0.384 18.750 19.000 0.224 0.000 0.810 149 A HN 0.317 nan 8.150 nan 0.000 0.446 150 L N -0.447 120.620 121.223 -0.260 0.000 2.042 150 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 150 L C 2.613 179.384 176.870 -0.165 0.000 1.076 150 L CA 1.691 56.366 54.840 -0.275 0.000 0.749 150 L CB -0.945 40.863 42.059 -0.419 0.000 0.893 150 L HN 0.530 nan 8.230 nan 0.000 0.432 151 C N -2.403 116.810 119.300 -0.145 0.000 2.476 151 C HA -0.082 4.377 4.460 -0.002 0.000 0.278 151 C C 2.737 177.648 174.990 -0.132 0.000 1.274 151 C CA 0.548 59.479 59.018 -0.145 0.000 1.713 151 C CB -0.628 27.052 27.740 -0.101 0.000 2.039 151 C HN 0.378 nan 8.230 nan 0.000 0.484 152 V N 0.849 120.728 119.914 -0.058 0.000 2.343 152 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 152 V C 2.494 178.549 176.094 -0.065 0.000 1.051 152 V CA 2.217 64.510 62.300 -0.011 0.000 1.036 152 V CB -0.720 31.162 31.823 0.099 0.000 0.654 152 V HN 0.621 nan 8.190 nan 0.000 0.451 153 E N 0.066 120.236 120.200 -0.050 0.000 2.110 153 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 153 E C 2.275 178.815 176.600 -0.100 0.000 0.988 153 E CA 1.520 57.891 56.400 -0.050 0.000 0.804 153 E CB 0.000 29.684 29.700 -0.028 0.000 0.745 153 E HN 0.659 nan 8.360 nan 0.000 0.458 154 S N -0.049 115.569 115.700 -0.136 0.000 2.387 154 S HA -0.094 4.375 4.470 -0.002 0.000 0.226 154 S C 2.061 176.533 174.600 -0.213 0.000 1.026 154 S CA 0.890 58.997 58.200 -0.154 0.000 0.972 154 S CB -0.022 63.078 63.200 -0.167 0.000 0.814 154 S HN 0.116 nan 8.310 nan 0.000 0.477 155 V N 2.775 122.500 119.914 -0.314 0.000 2.358 155 V HA -0.173 3.946 4.120 -0.002 0.000 0.246 155 V C 2.106 177.939 176.094 -0.436 0.000 1.047 155 V CA 1.725 63.741 62.300 -0.474 0.000 1.035 155 V CB -0.798 30.539 31.823 -0.809 0.000 0.658 155 V HN 0.333 nan 8.190 nan 0.000 0.452 156 D N 0.507 120.704 120.400 -0.339 0.000 2.149 156 D HA -0.186 4.453 4.640 -0.002 0.000 0.194 156 D C 1.901 178.150 176.300 -0.085 0.000 1.001 156 D CA 1.435 55.367 54.000 -0.115 0.000 0.849 156 D CB -0.195 40.597 40.800 -0.013 0.000 0.939 156 D HN 0.448 nan 8.370 nan 0.000 0.449 157 K N 0.721 121.060 120.400 -0.101 0.000 2.446 157 K HA 0.053 4.372 4.320 -0.002 0.000 0.203 157 K C -0.301 176.250 176.600 -0.082 0.000 1.027 157 K CA -0.020 56.223 56.287 -0.074 0.000 1.166 157 K CB 0.558 33.019 32.500 -0.066 0.000 0.869 157 K HN 0.091 nan 8.250 nan 0.000 0.504 158 E N 0.066 120.201 120.200 -0.109 0.000 2.416 158 E HA -0.219 4.130 4.350 -0.002 0.000 0.249 158 E C -0.356 176.181 176.600 -0.105 0.000 1.124 158 E CA 0.768 57.106 56.400 -0.104 0.000 0.732 158 E CB -1.977 27.683 29.700 -0.066 0.000 1.286 158 E HN 0.431 nan 8.360 nan 0.000 0.394 159 M N 0.765 120.287 119.600 -0.129 0.000 3.080 159 M HA 0.063 4.542 4.480 -0.002 0.000 0.288 159 M C 1.543 177.740 176.300 -0.172 0.000 1.224 159 M CA -0.306 54.920 55.300 -0.124 0.000 0.787 159 M CB 0.651 33.193 32.600 -0.097 0.000 1.368 159 M HN 0.015 nan 8.290 nan 0.000 0.511 160 Q N 0.168 119.855 119.800 -0.188 0.000 2.268 160 Q HA -0.144 4.195 4.340 -0.002 0.000 0.210 160 Q C 1.893 177.740 176.000 -0.254 0.000 0.988 160 Q CA 2.002 57.664 55.803 -0.235 0.000 0.883 160 Q CB -1.155 27.455 28.738 -0.214 0.000 0.911 160 Q HN 0.690 nan 8.270 nan 0.000 0.430 161 V N -1.433 118.361 119.914 -0.200 0.000 2.568 161 V HA -0.199 3.920 4.120 -0.002 0.000 0.253 161 V C 2.201 178.147 176.094 -0.247 0.000 1.072 161 V CA 1.366 63.549 62.300 -0.196 0.000 1.084 161 V CB -0.869 30.876 31.823 -0.130 0.000 0.676 161 V HN 0.235 nan 8.190 nan 0.000 0.469 162 L N -0.455 120.616 121.223 -0.253 0.000 2.291 162 L HA -0.045 4.294 4.340 -0.002 0.000 0.214 162 L C 2.667 179.281 176.870 -0.427 0.000 1.120 162 L CA 0.908 55.559 54.840 -0.315 0.000 0.799 162 L CB -0.502 41.418 42.059 -0.232 0.000 0.925 162 L HN 0.249 nan 8.230 nan 0.000 0.446 163 V N 0.308 119.966 119.914 -0.426 0.000 2.231 163 V HA -0.368 3.751 4.120 -0.002 0.000 0.250 163 V C 2.654 178.396 176.094 -0.586 0.000 1.058 163 V CA 2.479 64.464 62.300 -0.525 0.000 1.022 163 V CB -0.725 30.689 31.823 -0.682 0.000 0.640 163 V HN 0.683 nan 8.190 nan 0.000 0.445 164 S N -0.707 114.641 115.700 -0.586 0.000 2.453 164 S HA -0.143 4.326 4.470 -0.002 0.000 0.231 164 S C 1.986 176.367 174.600 -0.365 0.000 1.005 164 S CA 1.069 59.035 58.200 -0.390 0.000 0.949 164 S CB -0.377 62.681 63.200 -0.237 0.000 0.774 164 S HN 0.525 nan 8.310 nan 0.000 0.510 165 R N 0.993 121.177 120.500 -0.527 0.000 2.070 165 R HA 0.098 4.436 4.340 -0.002 0.000 0.232 165 R C 2.232 177.711 176.300 -1.369 0.000 1.138 165 R CA 1.887 57.479 56.100 -0.847 0.000 0.936 165 R CB -0.560 29.232 30.300 -0.848 0.000 0.839 165 R HN 0.457 nan 8.270 nan 0.000 0.429 166 I N 0.451 120.314 120.570 -1.180 0.000 2.194 166 I HA -0.332 3.837 4.170 -0.002 0.000 0.246 166 I C 2.530 178.347 176.117 -0.501 0.000 1.093 166 I CA 1.504 62.268 61.300 -0.893 0.000 1.355 166 I CB -0.417 37.289 38.000 -0.490 0.000 1.046 166 I HN 0.308 nan 8.210 nan 0.000 0.413 167 A N -0.362 122.281 122.820 -0.295 0.000 1.877 167 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 167 A C 2.492 180.047 177.584 -0.049 0.000 1.186 167 A CA 2.154 54.167 52.037 -0.040 0.000 0.620 167 A CB -0.878 18.255 19.000 0.221 0.000 0.822 167 A HN 0.393 nan 8.150 nan 0.000 0.443 168 S N -1.358 114.256 115.700 -0.144 0.000 2.370 168 S HA -0.187 4.282 4.470 -0.002 0.000 0.226 168 S C 1.796 176.420 174.600 0.041 0.000 1.033 168 S CA 1.680 59.836 58.200 -0.074 0.000 1.011 168 S CB -0.460 62.660 63.200 -0.135 0.000 0.852 168 S HN 0.706 nan 8.310 nan 0.000 0.457 169 W N 1.151 122.372 121.300 -0.131 0.000 2.418 169 W HA 0.135 4.794 4.660 -0.002 0.000 0.292 169 W C 2.351 178.916 176.519 0.077 0.000 1.213 169 W CA 0.142 57.437 57.345 -0.084 0.000 1.283 169 W CB -1.350 27.835 29.460 -0.460 0.000 1.119 169 W HN 0.404 nan 8.180 nan 0.000 0.542 170 M N 0.296 119.997 119.600 0.168 0.000 2.117 170 M HA -0.140 4.339 4.480 -0.002 0.000 0.262 170 M C 2.406 178.950 176.300 0.408 0.000 1.065 170 M CA 2.105 57.636 55.300 0.386 0.000 1.114 170 M CB -0.847 31.792 32.600 0.065 0.000 1.361 170 M HN -0.077 nan 8.290 nan 0.000 0.408 171 A N 0.012 122.976 122.820 0.240 0.000 1.883 171 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 171 A C 2.215 179.930 177.584 0.217 0.000 1.186 171 A CA 2.339 54.498 52.037 0.203 0.000 0.624 171 A CB -1.198 17.876 19.000 0.124 0.000 0.822 171 A HN 0.456 nan 8.150 nan 0.000 0.444 172 T N -1.830 112.849 114.554 0.209 0.000 2.708 172 T HA -0.153 4.195 4.350 -0.002 0.000 0.266 172 T C 1.820 176.690 174.700 0.282 0.000 1.037 172 T CA 1.682 63.861 62.100 0.132 0.000 1.146 172 T CB -0.413 68.372 68.868 -0.138 0.000 0.865 172 T HN 0.534 nan 8.240 nan 0.000 0.435 173 Y N 1.139 121.675 120.300 0.393 0.000 2.181 173 Y HA -0.072 4.477 4.550 -0.002 0.000 0.288 173 Y C 2.131 178.121 175.900 0.150 0.000 1.146 173 Y CA 0.755 59.097 58.100 0.404 0.000 1.164 173 Y CB -0.405 38.319 38.460 0.439 0.000 0.982 173 Y HN 0.020 nan 8.280 nan 0.000 0.515 174 L N 0.835 122.257 121.223 0.331 0.000 1.989 174 L HA -0.295 4.044 4.340 -0.002 0.000 0.211 174 L C 1.767 178.710 176.870 0.122 0.000 1.071 174 L CA 2.215 57.165 54.840 0.183 0.000 0.749 174 L CB -1.562 40.668 42.059 0.284 0.000 0.890 174 L HN 0.370 nan 8.230 nan 0.000 0.431 175 N N -0.893 117.886 118.700 0.131 0.000 2.084 175 N HA -0.185 4.554 4.740 -0.002 0.000 0.190 175 N C 1.347 176.850 175.510 -0.012 0.000 1.030 175 N CA 1.347 54.437 53.050 0.066 0.000 0.849 175 N CB -0.062 38.464 38.487 0.066 0.000 1.012 175 N HN 0.341 nan 8.380 nan 0.000 0.423 176 D N -0.301 120.078 120.400 -0.035 0.000 2.097 176 D HA -0.082 4.557 4.640 -0.002 0.000 0.197 176 D C 1.616 177.700 176.300 -0.359 0.000 0.984 176 D CA 1.209 55.089 54.000 -0.200 0.000 0.826 176 D CB -0.112 40.537 40.800 -0.252 0.000 0.973 176 D HN 0.470 nan 8.370 nan 0.000 0.460 177 H N -1.262 117.590 119.070 -0.364 0.000 2.615 177 H HA 0.271 4.826 4.556 -0.002 0.000 0.275 177 H C 1.867 176.966 175.328 -0.380 0.000 0.981 177 H CA 0.224 55.970 56.048 -0.503 0.000 1.252 177 H CB 1.202 30.334 29.762 -1.050 0.000 1.447 177 H HN 0.064 nan 8.280 nan 0.000 0.498 178 L N 0.056 121.183 121.223 -0.160 0.000 2.467 178 L HA 0.045 4.384 4.340 -0.002 0.000 0.213 178 L C 2.377 179.240 176.870 -0.012 0.000 1.053 178 L CA 0.160 54.900 54.840 -0.168 0.000 0.847 178 L CB 0.222 42.140 42.059 -0.234 0.000 1.075 178 L HN 0.003 nan 8.230 nan 0.000 0.479 179 E N 0.969 121.192 120.200 0.038 0.000 2.097 179 E HA -0.208 4.141 4.350 -0.002 0.000 0.196 179 E C -0.534 176.080 176.600 0.023 0.000 1.000 179 E CA 1.641 58.087 56.400 0.076 0.000 0.804 179 E CB -1.144 28.627 29.700 0.119 0.000 0.740 179 E HN 0.340 nan 8.360 nan 0.000 0.454 180 P HA -0.149 nan 4.420 nan 0.000 0.221 180 P C 0.972 178.266 177.300 -0.011 0.000 1.145 180 P CA 1.066 64.153 63.100 -0.021 0.000 0.795 180 P CB -0.222 31.453 31.700 -0.042 0.000 0.775 181 W N -0.358 120.827 121.300 -0.192 0.000 2.481 181 W HA 0.045 4.704 4.660 -0.002 0.000 0.293 181 W C 1.929 178.277 176.519 -0.286 0.000 1.201 181 W CA 0.674 57.877 57.345 -0.237 0.000 1.328 181 W CB -0.586 28.696 29.460 -0.297 0.000 1.112 181 W HN -0.257 nan 8.180 nan 0.000 0.546 182 I N 0.915 121.441 120.570 -0.073 0.000 2.163 182 I HA -0.374 3.795 4.170 -0.002 0.000 0.243 182 I C 2.392 178.328 176.117 -0.300 0.000 1.085 182 I CA 1.367 62.480 61.300 -0.312 0.000 1.347 182 I CB -0.538 37.322 38.000 -0.232 0.000 1.044 182 I HN 0.036 nan 8.210 nan 0.000 0.408 183 Q N 0.238 119.939 119.800 -0.164 0.000 2.369 183 Q HA -0.124 4.215 4.340 -0.002 0.000 0.206 183 Q C 1.464 177.367 176.000 -0.161 0.000 0.963 183 Q CA 0.959 56.698 55.803 -0.107 0.000 0.894 183 Q CB -0.111 28.604 28.738 -0.039 0.000 0.965 183 Q HN 0.495 nan 8.270 nan 0.000 0.475 184 E N -0.228 119.808 120.200 -0.272 0.000 2.481 184 E HA 0.106 4.454 4.350 -0.002 0.000 0.198 184 E C 0.266 176.609 176.600 -0.428 0.000 1.027 184 E CA 0.033 56.261 56.400 -0.288 0.000 0.900 184 E CB 0.328 29.875 29.700 -0.256 0.000 0.993 184 E HN 0.324 nan 8.360 nan 0.000 0.482 185 N N -0.060 118.293 118.700 -0.578 0.000 2.351 185 N HA 0.142 4.881 4.740 -0.002 0.000 0.254 185 N C 0.545 175.922 175.510 -0.222 0.000 1.241 185 N CA 0.444 53.111 53.050 -0.639 0.000 0.883 185 N CB 1.888 39.427 38.487 -1.580 0.000 1.202 185 N HN 0.173 nan 8.380 nan 0.000 0.512 186 G N 0.573 109.309 108.800 -0.106 0.000 2.176 186 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.232 186 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.232 186 G C 0.533 175.483 174.900 0.084 0.000 0.986 186 G CA 0.179 45.292 45.100 0.022 0.000 0.643 186 G HN 0.718 nan 8.290 nan 0.000 0.522 187 G N -1.478 107.369 108.800 0.079 0.000 2.804 187 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.230 187 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.230 187 G C 0.753 175.734 174.900 0.135 0.000 1.386 187 G CA 0.556 45.711 45.100 0.092 0.000 0.875 187 G HN 1.033 nan 8.290 nan 0.000 0.557 188 W N -0.172 121.276 121.300 0.246 0.000 2.364 188 W HA -0.020 4.638 4.660 -0.002 0.000 0.281 188 W C 2.428 178.980 176.519 0.055 0.000 1.219 188 W CA 1.117 58.541 57.345 0.132 0.000 1.220 188 W CB -0.166 29.355 29.460 0.101 0.000 1.127 188 W HN 0.615 nan 8.180 nan 0.000 0.556 189 D N -0.286 120.249 120.400 0.224 0.000 2.126 189 D HA -0.207 4.432 4.640 -0.002 0.000 0.190 189 D C 1.993 178.319 176.300 0.043 0.000 1.001 189 D CA 2.523 56.594 54.000 0.119 0.000 0.841 189 D CB -1.098 39.756 40.800 0.090 0.000 0.949 189 D HN 0.098 nan 8.370 nan 0.000 0.446 190 T N 0.509 115.074 114.554 0.019 0.000 2.720 190 T HA -0.180 4.169 4.350 -0.002 0.000 0.268 190 T C 1.757 176.292 174.700 -0.274 0.000 1.037 190 T CA 0.951 63.023 62.100 -0.047 0.000 1.144 190 T CB -0.548 68.374 68.868 0.089 0.000 0.864 190 T HN 0.166 nan 8.240 nan 0.000 0.444 191 F N 1.952 121.443 119.950 -0.765 0.000 2.134 191 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 191 F C 2.175 177.789 175.800 -0.309 0.000 1.097 191 F CA 0.757 58.144 58.000 -1.020 0.000 1.264 191 F CB -0.507 37.674 39.000 -1.365 0.000 1.001 191 F HN -0.085 nan 8.300 nan 0.000 0.479 192 V N 0.643 120.500 119.914 -0.095 0.000 2.295 192 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 192 V C 2.124 178.138 176.094 -0.133 0.000 1.049 192 V CA 2.191 64.436 62.300 -0.092 0.000 1.024 192 V CB -0.820 31.032 31.823 0.048 0.000 0.648 192 V HN 0.274 nan 8.190 nan 0.000 0.447 193 D N 0.081 120.422 120.400 -0.098 0.000 2.149 193 D HA -0.187 4.452 4.640 -0.002 0.000 0.194 193 D C 1.965 178.206 176.300 -0.098 0.000 1.001 193 D CA 1.565 55.520 54.000 -0.075 0.000 0.849 193 D CB -0.169 40.604 40.800 -0.045 0.000 0.939 193 D HN 0.376 nan 8.370 nan 0.000 0.449 194 L N -1.595 119.545 121.223 -0.139 0.000 2.354 194 L HA -0.023 4.316 4.340 -0.002 0.000 0.212 194 L C 1.353 178.109 176.870 -0.190 0.000 1.091 194 L CA 0.465 55.239 54.840 -0.111 0.000 0.828 194 L CB 0.173 42.222 42.059 -0.016 0.000 0.973 194 L HN 0.015 nan 8.230 nan 0.000 0.461 195 Y N -1.080 118.938 120.300 -0.470 0.000 2.423 195 Y HA 0.352 4.901 4.550 -0.002 0.000 0.257 195 Y C 1.599 177.340 175.900 -0.265 0.000 1.087 195 Y CA -0.566 57.297 58.100 -0.396 0.000 1.258 195 Y CB -0.282 37.773 38.460 -0.675 0.000 1.237 195 Y HN -0.047 nan 8.280 nan 0.000 0.517 196 G N 0.000 108.736 108.800 -0.107 0.000 5.446 196 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 196 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 196 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925