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 2p1l_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIAAWMA TYLNDHLEPW IQENGGWDTF VELYGNN 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 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 3 Q N 2.235 122.032 119.800 -0.005 0.000 2.152 3 Q HA -0.070 4.264 4.340 -0.011 0.000 0.206 3 Q C 1.984 177.975 176.000 -0.015 0.000 0.985 3 Q CA 2.279 58.079 55.803 -0.006 0.000 0.863 3 Q CB -0.584 28.151 28.738 -0.005 0.000 0.904 3 Q HN 0.772 nan 8.270 nan 0.000 0.422 4 S N 1.288 116.978 115.700 -0.017 0.000 2.359 4 S HA -0.162 4.301 4.470 -0.011 0.000 0.223 4 S C 1.603 176.187 174.600 -0.027 0.000 1.039 4 S CA 1.486 59.672 58.200 -0.022 0.000 1.042 4 S CB -0.262 62.926 63.200 -0.021 0.000 0.915 4 S HN 0.449 nan 8.310 nan 0.000 0.439 5 N N 0.872 119.558 118.700 -0.024 0.000 2.188 5 N HA -0.070 4.663 4.740 -0.011 0.000 0.184 5 N C 1.762 177.254 175.510 -0.029 0.000 1.018 5 N CA 0.973 54.006 53.050 -0.028 0.000 0.858 5 N CB -0.430 38.043 38.487 -0.023 0.000 0.989 5 N HN 0.302 nan 8.380 nan 0.000 0.426 6 R N 1.645 122.131 120.500 -0.022 0.000 2.080 6 R HA -0.025 4.308 4.340 -0.011 0.000 0.236 6 R C 1.818 178.085 176.300 -0.054 0.000 1.137 6 R CA 1.492 57.579 56.100 -0.022 0.000 0.943 6 R CB -0.439 29.860 30.300 -0.003 0.000 0.846 6 R HN 0.261 nan 8.270 nan 0.000 0.431 7 E N 0.122 120.291 120.200 -0.051 0.000 2.118 7 E HA -0.217 4.127 4.350 -0.011 0.000 0.195 7 E C 2.016 178.567 176.600 -0.082 0.000 0.992 7 E CA 1.410 57.766 56.400 -0.074 0.000 0.804 7 E CB -0.156 29.513 29.700 -0.053 0.000 0.741 7 E HN 0.382 nan 8.360 nan 0.000 0.458 8 L N 0.332 121.522 121.223 -0.054 0.000 1.976 8 L HA -0.203 4.131 4.340 -0.011 0.000 0.209 8 L C 2.498 179.355 176.870 -0.021 0.000 1.071 8 L CA 0.979 55.799 54.840 -0.033 0.000 0.746 8 L CB -0.309 41.729 42.059 -0.034 0.000 0.890 8 L HN 0.055 nan 8.230 nan 0.000 0.432 9 V N -0.694 119.195 119.914 -0.043 0.000 2.324 9 V HA -0.296 3.818 4.120 -0.011 0.000 0.250 9 V C 2.400 178.432 176.094 -0.104 0.000 1.060 9 V CA 1.703 63.985 62.300 -0.031 0.000 1.042 9 V CB -0.472 31.332 31.823 -0.031 0.000 0.650 9 V HN 0.247 nan 8.190 nan 0.000 0.450 10 V N 0.435 120.199 119.914 -0.250 0.000 2.295 10 V HA -0.305 3.808 4.120 -0.011 0.000 0.246 10 V C 2.298 178.120 176.094 -0.453 0.000 1.049 10 V CA 2.468 64.414 62.300 -0.591 0.000 1.024 10 V CB -0.720 30.718 31.823 -0.641 0.000 0.648 10 V HN 0.662 nan 8.190 nan 0.000 0.447 11 D N -0.585 119.680 120.400 -0.224 0.000 2.104 11 D HA -0.246 4.388 4.640 -0.011 0.000 0.194 11 D C 1.968 178.246 176.300 -0.036 0.000 0.994 11 D CA 1.569 55.490 54.000 -0.132 0.000 0.830 11 D CB -0.200 40.556 40.800 -0.074 0.000 0.959 11 D HN 0.345 nan 8.370 nan 0.000 0.452 12 F N 0.719 120.620 119.950 -0.083 0.000 2.069 12 F HA -0.111 4.409 4.527 -0.011 0.000 0.298 12 F C 1.999 177.822 175.800 0.038 0.000 1.113 12 F CA 1.370 59.378 58.000 0.013 0.000 1.214 12 F CB -0.271 38.731 39.000 0.004 0.000 0.978 12 F HN -0.001 nan 8.300 nan 0.000 0.474 13 L N -0.633 120.676 121.223 0.143 0.000 2.042 13 L HA -0.272 4.061 4.340 -0.011 0.000 0.210 13 L C 2.500 179.390 176.870 0.034 0.000 1.076 13 L CA 1.514 56.412 54.840 0.097 0.000 0.749 13 L CB -1.112 41.025 42.059 0.129 0.000 0.893 13 L HN 0.123 nan 8.230 nan 0.000 0.432 14 S N -0.956 114.718 115.700 -0.042 0.000 2.359 14 S HA -0.243 4.221 4.470 -0.011 0.000 0.224 14 S C 1.878 176.511 174.600 0.056 0.000 1.035 14 S CA 1.388 59.614 58.200 0.043 0.000 1.018 14 S CB -0.497 62.671 63.200 -0.052 0.000 0.876 14 S HN 0.392 nan 8.310 nan 0.000 0.448 15 Y N 2.831 123.034 120.300 -0.162 0.000 2.097 15 Y HA -0.149 4.396 4.550 -0.009 0.000 0.282 15 Y C 2.054 177.832 175.900 -0.204 0.000 1.152 15 Y CA 1.446 59.429 58.100 -0.194 0.000 1.136 15 Y CB -0.375 37.915 38.460 -0.283 0.000 0.975 15 Y HN -0.005 nan 8.280 nan 0.000 0.498 16 K N 0.352 120.527 120.400 -0.374 0.000 2.097 16 K HA -0.130 4.184 4.320 -0.011 0.000 0.206 16 K C 2.261 178.754 176.600 -0.178 0.000 1.049 16 K CA 1.457 57.514 56.287 -0.384 0.000 0.933 16 K CB -0.814 31.511 32.500 -0.293 0.000 0.717 16 K HN 0.423 nan 8.250 nan 0.000 0.442 17 L N 1.218 122.421 121.223 -0.033 0.000 2.027 17 L HA -0.161 4.173 4.340 -0.011 0.000 0.206 17 L C 2.596 179.475 176.870 0.015 0.000 1.074 17 L CA 1.495 56.388 54.840 0.089 0.000 0.745 17 L CB -0.696 41.484 42.059 0.201 0.000 0.898 17 L HN 0.200 nan 8.230 nan 0.000 0.433 18 S N -0.599 115.089 115.700 -0.020 0.000 2.399 18 S HA -0.264 4.200 4.470 -0.011 0.000 0.231 18 S C 1.840 176.357 174.600 -0.139 0.000 1.022 18 S CA 1.061 59.235 58.200 -0.043 0.000 0.983 18 S CB -0.467 62.737 63.200 0.007 0.000 0.803 18 S HN 0.477 nan 8.310 nan 0.000 0.480 19 Q N 0.336 119.992 119.800 -0.241 0.000 2.364 19 Q HA 0.068 4.402 4.340 -0.011 0.000 0.209 19 Q C 1.250 177.116 176.000 -0.223 0.000 0.977 19 Q CA 0.789 56.432 55.803 -0.267 0.000 0.885 19 Q CB 0.006 28.506 28.738 -0.398 0.000 0.941 19 Q HN 0.390 nan 8.270 nan 0.000 0.464 20 K N -1.235 119.014 120.400 -0.252 0.000 2.358 20 K HA 0.165 4.479 4.320 -0.011 0.000 0.200 20 K C 0.784 177.019 176.600 -0.608 0.000 1.030 20 K CA 0.589 56.648 56.287 -0.379 0.000 1.097 20 K CB 1.382 33.665 32.500 -0.362 0.000 0.862 20 K HN 0.264 nan 8.250 nan 0.000 0.534 21 G N 1.054 109.617 108.800 -0.396 0.000 2.157 21 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.239 21 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.239 21 G C -0.154 174.602 174.900 -0.239 0.000 0.982 21 G CA 0.072 44.980 45.100 -0.319 0.000 0.650 21 G HN 0.153 nan 8.290 nan 0.000 0.527 22 Y N 0.249 120.544 120.300 -0.008 0.000 2.593 22 Y HA 0.843 5.387 4.550 -0.011 0.000 0.330 22 Y C 0.777 176.694 175.900 0.028 0.000 1.223 22 Y CA -1.375 56.730 58.100 0.008 0.000 1.350 22 Y CB 1.433 39.898 38.460 0.009 0.000 1.499 22 Y HN 0.311 nan 8.280 nan 0.000 0.554 23 S N -0.140 115.707 115.700 0.245 0.000 2.546 23 S HA 0.164 4.628 4.470 -0.011 0.000 0.272 23 S C -0.091 174.625 174.600 0.194 0.000 1.140 23 S CA -0.841 57.470 58.200 0.184 0.000 0.920 23 S CB 0.547 63.828 63.200 0.134 0.000 1.083 23 S HN 0.848 nan 8.310 nan 0.000 0.476 24 W N 5.090 126.421 121.300 0.051 0.000 2.381 24 W HA 0.126 4.780 4.660 -0.010 0.000 0.301 24 W C 0.339 176.877 176.519 0.032 0.000 1.205 24 W CA 1.434 58.803 57.345 0.040 0.000 1.285 24 W CB -0.436 29.047 29.460 0.040 0.000 1.133 24 W HN 0.854 nan 8.180 nan 0.000 0.521 25 S N -0.350 115.436 115.700 0.144 0.000 2.643 25 S HA 0.312 4.775 4.470 -0.011 0.000 0.270 25 S C -0.662 173.992 174.600 0.090 0.000 1.166 25 S CA -0.861 57.347 58.200 0.014 0.000 0.815 25 S CB 2.029 65.281 63.200 0.087 0.000 1.139 25 S HN 0.076 nan 8.310 nan 0.000 0.472 84 A N 0.585 123.483 122.820 0.130 0.000 1.902 84 A HA 0.146 4.459 4.320 -0.011 0.000 0.217 84 A C 2.030 179.669 177.584 0.092 0.000 1.181 84 A CA 2.655 54.768 52.037 0.128 0.000 0.623 84 A CB -0.834 18.309 19.000 0.238 0.000 0.818 84 A HN 0.550 nan 8.150 nan 0.000 0.443 85 A N -0.619 122.262 122.820 0.102 0.000 1.933 85 A HA 0.023 4.337 4.320 -0.011 0.000 0.218 85 A C 2.214 179.849 177.584 0.085 0.000 1.175 85 A CA 1.715 53.806 52.037 0.089 0.000 0.628 85 A CB -0.866 18.188 19.000 0.091 0.000 0.814 85 A HN 0.381 nan 8.150 nan 0.000 0.444 86 V N 0.175 120.135 119.914 0.078 0.000 2.343 86 V HA -0.293 3.821 4.120 -0.011 0.000 0.247 86 V C 2.452 178.538 176.094 -0.013 0.000 1.051 86 V CA 2.396 64.743 62.300 0.077 0.000 1.036 86 V CB -0.697 31.090 31.823 -0.060 0.000 0.654 86 V HN 0.558 nan 8.190 nan 0.000 0.451 87 K N -0.324 120.038 120.400 -0.063 0.000 2.009 87 K HA -0.270 4.044 4.320 -0.011 0.000 0.210 87 K C 2.325 178.909 176.600 -0.028 0.000 1.049 87 K CA 1.803 58.034 56.287 -0.092 0.000 0.929 87 K CB -0.301 32.160 32.500 -0.065 0.000 0.714 87 K HN 0.274 nan 8.250 nan 0.000 0.440 88 Q N 0.881 120.693 119.800 0.020 0.000 2.135 88 Q HA -0.115 4.219 4.340 -0.011 0.000 0.204 88 Q C 1.831 177.866 176.000 0.058 0.000 0.981 88 Q CA 1.984 57.812 55.803 0.042 0.000 0.856 88 Q CB -0.341 28.430 28.738 0.055 0.000 0.902 88 Q HN 0.338 nan 8.270 nan 0.000 0.425 89 A N -0.133 122.739 122.820 0.087 0.000 1.873 89 A HA -0.126 4.188 4.320 -0.011 0.000 0.215 89 A C 1.994 179.700 177.584 0.204 0.000 1.186 89 A CA 1.427 53.532 52.037 0.113 0.000 0.616 89 A CB -0.850 18.214 19.000 0.107 0.000 0.823 89 A HN 0.442 nan 8.150 nan 0.000 0.442 90 L N 0.057 121.421 121.223 0.236 0.000 2.017 90 L HA -0.142 4.192 4.340 -0.011 0.000 0.208 90 L C 2.474 179.353 176.870 0.015 0.000 1.073 90 L CA 1.927 56.825 54.840 0.096 0.000 0.745 90 L CB -0.681 41.194 42.059 -0.307 0.000 0.894 90 L HN 0.362 nan 8.230 nan 0.000 0.432 91 R N -0.407 120.090 120.500 -0.005 0.000 2.080 91 R HA -0.200 4.134 4.340 -0.011 0.000 0.236 91 R C 2.149 178.485 176.300 0.060 0.000 1.137 91 R CA 1.980 58.086 56.100 0.010 0.000 0.943 91 R CB -0.488 29.817 30.300 0.007 0.000 0.846 91 R HN 0.510 nan 8.270 nan 0.000 0.431 92 E N 0.358 120.604 120.200 0.077 0.000 2.077 92 E HA -0.177 4.166 4.350 -0.011 0.000 0.193 92 E C 2.039 178.722 176.600 0.138 0.000 0.989 92 E CA 1.210 57.666 56.400 0.095 0.000 0.800 92 E CB -0.126 29.622 29.700 0.079 0.000 0.746 92 E HN 0.385 nan 8.360 nan 0.000 0.452 93 A N 1.025 123.947 122.820 0.170 0.000 1.933 93 A HA -0.092 4.222 4.320 -0.011 0.000 0.218 93 A C 2.375 180.105 177.584 0.244 0.000 1.175 93 A CA 1.643 53.824 52.037 0.240 0.000 0.628 93 A CB -1.028 18.132 19.000 0.267 0.000 0.814 93 A HN 0.364 nan 8.150 nan 0.000 0.444 94 G N -0.193 108.707 108.800 0.168 0.000 2.404 94 G HA2 -0.222 3.732 3.960 -0.011 0.000 0.215 94 G HA3 -0.222 3.732 3.960 -0.011 0.000 0.215 94 G C 1.187 176.214 174.900 0.211 0.000 1.174 94 G CA 1.120 46.315 45.100 0.159 0.000 0.780 94 G HN 0.437 nan 8.290 nan 0.000 0.537 95 D N 0.449 120.945 120.400 0.159 0.000 2.104 95 D HA -0.116 4.518 4.640 -0.011 0.000 0.194 95 D C 2.333 178.743 176.300 0.183 0.000 0.994 95 D CA 1.502 55.590 54.000 0.148 0.000 0.830 95 D CB -0.216 40.648 40.800 0.107 0.000 0.959 95 D HN 0.384 nan 8.370 nan 0.000 0.452 96 E N 0.198 120.515 120.200 0.196 0.000 2.051 96 E HA -0.177 4.167 4.350 -0.011 0.000 0.192 96 E C 1.974 178.722 176.600 0.247 0.000 0.991 96 E CA 0.767 57.284 56.400 0.194 0.000 0.799 96 E CB -0.621 29.194 29.700 0.192 0.000 0.748 96 E HN 0.258 nan 8.360 nan 0.000 0.449 97 F N 1.341 121.390 119.950 0.164 0.000 2.126 97 F HA -0.116 4.405 4.527 -0.010 0.000 0.299 97 F C 1.905 177.826 175.800 0.202 0.000 1.096 97 F CA 2.031 60.145 58.000 0.189 0.000 1.255 97 F CB -0.186 38.928 39.000 0.191 0.000 0.997 97 F HN 0.079 nan 8.300 nan 0.000 0.479 98 E N 0.010 120.497 120.200 0.478 0.000 2.150 98 E HA -0.181 4.163 4.350 -0.011 0.000 0.193 98 E C 2.045 178.783 176.600 0.230 0.000 0.985 98 E CA 1.109 57.718 56.400 0.349 0.000 0.814 98 E CB -0.301 29.555 29.700 0.260 0.000 0.752 98 E HN 0.443 nan 8.360 nan 0.000 0.466 99 L N 0.956 122.284 121.223 0.176 0.000 2.027 99 L HA -0.128 4.206 4.340 -0.011 0.000 0.206 99 L C 1.986 178.912 176.870 0.094 0.000 1.074 99 L CA 1.704 56.617 54.840 0.123 0.000 0.745 99 L CB 0.006 42.125 42.059 0.100 0.000 0.898 99 L HN -0.144 nan 8.230 nan 0.000 0.433 100 R N -2.125 118.413 120.500 0.064 0.000 2.235 100 R HA -0.146 4.188 4.340 -0.011 0.000 0.213 100 R C 1.972 178.273 176.300 0.000 0.000 1.059 100 R CA 1.381 57.484 56.100 0.005 0.000 0.997 100 R CB -0.393 29.889 30.300 -0.029 0.000 0.884 100 R HN 0.499 nan 8.270 nan 0.000 0.462 101 Y N 1.544 121.793 120.300 -0.085 0.000 2.269 101 Y HA -0.113 4.432 4.550 -0.009 0.000 0.294 101 Y C 2.359 178.347 175.900 0.147 0.000 1.120 101 Y CA 1.262 59.366 58.100 0.007 0.000 1.159 101 Y CB 0.175 38.597 38.460 -0.063 0.000 1.024 101 Y HN -0.098 nan 8.280 nan 0.000 0.532 102 R N 0.094 120.780 120.500 0.310 0.000 2.115 102 R HA -0.059 4.275 4.340 -0.011 0.000 0.230 102 R C 1.863 178.203 176.300 0.067 0.000 1.111 102 R CA 1.453 57.687 56.100 0.223 0.000 0.976 102 R CB -0.601 29.814 30.300 0.192 0.000 0.870 102 R HN 0.207 nan 8.270 nan 0.000 0.445 103 R N 0.268 120.780 120.500 0.020 0.000 2.316 103 R HA 0.061 4.395 4.340 -0.011 0.000 0.202 103 R C 1.531 177.745 176.300 -0.144 0.000 1.029 103 R CA 0.974 57.047 56.100 -0.044 0.000 1.018 103 R CB 0.167 30.447 30.300 -0.033 0.000 0.888 103 R HN 0.423 nan 8.270 nan 0.000 0.471 104 A N -0.602 122.075 122.820 -0.240 0.000 2.138 104 A HA 0.312 4.626 4.320 -0.011 0.000 0.203 104 A C 0.301 177.336 177.584 -0.915 0.000 1.286 104 A CA 0.104 51.790 52.037 -0.585 0.000 0.929 104 A CB 0.606 19.189 19.000 -0.695 0.000 0.975 104 A HN 0.073 nan 8.150 nan 0.000 0.480 105 F N -0.680 119.105 119.950 -0.276 0.000 2.849 105 F HA 0.506 5.027 4.527 -0.010 0.000 0.341 105 F C 0.289 176.050 175.800 -0.064 0.000 1.185 105 F CA -0.737 57.119 58.000 -0.240 0.000 1.007 105 F CB 1.076 39.780 39.000 -0.494 0.000 1.454 105 F HN -0.085 nan 8.300 nan 0.000 0.518 106 S N 0.672 116.533 115.700 0.268 0.000 2.457 106 S HA 0.294 4.757 4.470 -0.011 0.000 0.289 106 S C -1.079 173.709 174.600 0.313 0.000 1.163 106 S CA -0.990 57.343 58.200 0.221 0.000 1.078 106 S CB 0.736 64.029 63.200 0.154 0.000 0.987 106 S HN 0.673 nan 8.310 nan 0.000 0.482 107 D N 2.576 123.132 120.400 0.261 0.000 4.662 107 D HA -0.227 4.406 4.640 -0.011 0.000 0.116 107 D C 1.034 177.455 176.300 0.202 0.000 0.953 107 D CA 0.408 54.540 54.000 0.219 0.000 0.570 107 D CB 0.210 41.087 40.800 0.128 0.000 1.127 107 D HN 0.738 nan 8.370 nan 0.000 0.595 108 L N 0.439 121.701 121.223 0.064 0.000 2.465 108 L HA -0.038 4.296 4.340 -0.011 0.000 0.224 108 L C 2.186 179.064 176.870 0.013 0.000 1.145 108 L CA 0.773 55.565 54.840 -0.081 0.000 0.834 108 L CB -0.802 40.966 42.059 -0.486 0.000 0.944 108 L HN 0.502 nan 8.230 nan 0.000 0.451 109 T N 1.113 115.681 114.554 0.023 0.000 2.536 109 T HA -0.090 4.254 4.350 -0.011 0.000 0.236 109 T C 1.004 175.725 174.700 0.035 0.000 1.227 109 T CA 1.311 63.421 62.100 0.017 0.000 1.505 109 T CB -0.401 68.476 68.868 0.015 0.000 0.969 109 T HN 0.655 nan 8.240 nan 0.000 0.390 110 S N 0.888 116.615 115.700 0.045 0.000 2.465 110 S HA 0.382 4.846 4.470 -0.011 0.000 0.280 110 S C 0.147 174.780 174.600 0.055 0.000 1.232 110 S CA -0.413 57.819 58.200 0.054 0.000 1.066 110 S CB 0.907 64.144 63.200 0.062 0.000 0.929 110 S HN 0.761 nan 8.310 nan 0.000 0.494 111 Q N 1.702 121.519 119.800 0.028 0.000 2.172 111 Q HA 0.218 4.552 4.340 -0.011 0.000 0.159 111 Q C -0.356 175.557 176.000 -0.144 0.000 0.653 111 Q CA -0.245 55.548 55.803 -0.016 0.000 0.896 111 Q CB 0.019 28.768 28.738 0.018 0.000 1.149 111 Q HN 0.611 nan 8.270 nan 0.000 0.333 112 L N 3.025 124.193 121.223 -0.092 0.000 2.436 112 L HA 0.209 4.543 4.340 -0.011 0.000 0.265 112 L C -0.240 176.562 176.870 -0.113 0.000 1.168 112 L CA -0.377 54.375 54.840 -0.147 0.000 0.815 112 L CB 0.379 42.442 42.059 0.006 0.000 1.109 112 L HN 0.224 nan 8.230 nan 0.000 0.462 113 H N 3.620 122.720 119.070 0.049 0.000 2.787 113 H HA 0.298 4.847 4.556 -0.011 0.000 0.275 113 H C -0.114 175.242 175.328 0.047 0.000 1.183 113 H CA -0.697 55.375 56.048 0.041 0.000 1.290 113 H CB 0.303 30.086 29.762 0.035 0.000 1.438 113 H HN 0.206 nan 8.280 nan 0.000 0.487 114 I N 3.499 124.159 120.570 0.150 0.000 2.474 114 I HA 0.097 4.261 4.170 -0.011 0.000 0.287 114 I C 1.174 177.351 176.117 0.100 0.000 1.048 114 I CA 0.001 61.368 61.300 0.111 0.000 1.383 114 I CB 0.740 38.785 38.000 0.075 0.000 1.412 114 I HN 0.508 nan 8.210 nan 0.000 0.531 115 T N 3.100 117.715 114.554 0.102 0.000 2.868 115 T HA 0.444 4.788 4.350 -0.011 0.000 0.306 115 T C -2.367 172.395 174.700 0.104 0.000 1.224 115 T CA -1.581 60.570 62.100 0.084 0.000 1.012 115 T CB 2.109 71.022 68.868 0.075 0.000 1.221 115 T HN 0.165 nan 8.240 nan 0.000 0.499 116 P HA 0.013 nan 4.420 nan 0.000 0.216 116 P C 1.733 179.119 177.300 0.144 0.000 1.150 116 P CA 1.444 64.613 63.100 0.115 0.000 0.843 116 P CB -0.267 31.477 31.700 0.074 0.000 0.787 117 G N -1.246 107.618 108.800 0.106 0.000 2.448 117 G HA2 -0.156 3.798 3.960 -0.011 0.000 0.218 117 G HA3 -0.156 3.798 3.960 -0.011 0.000 0.218 117 G C 1.305 176.270 174.900 0.108 0.000 1.135 117 G CA 1.440 46.599 45.100 0.098 0.000 0.784 117 G HN 0.401 nan 8.290 nan 0.000 0.543 118 T N -2.994 111.628 114.554 0.114 0.000 3.010 118 T HA 0.558 4.901 4.350 -0.011 0.000 0.257 118 T C 2.326 177.102 174.700 0.127 0.000 1.020 118 T CA 1.086 63.250 62.100 0.107 0.000 0.938 118 T CB 0.515 69.437 68.868 0.091 0.000 1.049 118 T HN 0.213 nan 8.240 nan 0.000 0.522 119 A N 1.474 124.402 122.820 0.180 0.000 1.859 119 A HA -0.112 4.202 4.320 -0.011 0.000 0.217 119 A C 1.992 179.688 177.584 0.188 0.000 1.198 119 A CA 1.906 54.089 52.037 0.244 0.000 0.629 119 A CB -1.461 17.760 19.000 0.368 0.000 0.830 119 A HN 0.591 nan 8.150 nan 0.000 0.446 120 Y N 0.288 120.517 120.300 -0.119 0.000 2.081 120 Y HA -0.309 4.235 4.550 -0.011 0.000 0.280 120 Y C 2.682 178.469 175.900 -0.188 0.000 1.163 120 Y CA 2.606 60.303 58.100 -0.671 0.000 1.135 120 Y CB -0.539 37.379 38.460 -0.903 0.000 0.970 120 Y HN 0.512 nan 8.280 nan 0.000 0.498 121 Q N -0.479 119.264 119.800 -0.096 0.000 2.152 121 Q HA -0.207 4.127 4.340 -0.011 0.000 0.206 121 Q C 2.236 178.182 176.000 -0.090 0.000 0.985 121 Q CA 2.148 57.901 55.803 -0.084 0.000 0.863 121 Q CB -0.232 28.523 28.738 0.029 0.000 0.904 121 Q HN 0.528 nan 8.270 nan 0.000 0.422 122 S N 0.128 115.827 115.700 -0.001 0.000 2.387 122 S HA -0.097 4.366 4.470 -0.011 0.000 0.226 122 S C 1.346 176.014 174.600 0.112 0.000 1.026 122 S CA 0.947 59.182 58.200 0.059 0.000 0.972 122 S CB -0.372 62.901 63.200 0.122 0.000 0.814 122 S HN 0.506 nan 8.310 nan 0.000 0.477 123 F N 2.422 122.348 119.950 -0.040 0.000 2.113 123 F HA -0.065 4.459 4.527 -0.005 0.000 0.297 123 F C 2.323 178.059 175.800 -0.107 0.000 1.103 123 F CA 1.775 59.814 58.000 0.065 0.000 1.248 123 F CB -0.367 38.609 39.000 -0.040 0.000 0.999 123 F HN 0.193 nan 8.300 nan 0.000 0.475 124 E N -0.268 119.719 120.200 -0.355 0.000 2.072 124 E HA -0.249 4.095 4.350 -0.011 0.000 0.191 124 E C 2.204 178.629 176.600 -0.292 0.000 0.985 124 E CA 1.381 57.537 56.400 -0.406 0.000 0.801 124 E CB -0.189 29.256 29.700 -0.426 0.000 0.750 124 E HN 0.608 nan 8.360 nan 0.000 0.452 125 Q N -0.062 119.608 119.800 -0.215 0.000 2.050 125 Q HA -0.150 4.183 4.340 -0.011 0.000 0.202 125 Q C 2.373 178.223 176.000 -0.251 0.000 0.980 125 Q CA 1.756 57.452 55.803 -0.179 0.000 0.840 125 Q CB 0.058 28.724 28.738 -0.120 0.000 0.898 125 Q HN 0.221 nan 8.270 nan 0.000 0.424 126 V N 0.220 119.943 119.914 -0.319 0.000 2.295 126 V HA -0.236 3.878 4.120 -0.011 0.000 0.246 126 V C 2.249 178.004 176.094 -0.564 0.000 1.049 126 V CA 1.548 63.547 62.300 -0.502 0.000 1.024 126 V CB -0.543 30.767 31.823 -0.855 0.000 0.648 126 V HN 0.189 nan 8.190 nan 0.000 0.447 127 V N 0.608 120.158 119.914 -0.606 0.000 2.407 127 V HA -0.263 3.851 4.120 -0.011 0.000 0.248 127 V C 2.054 177.945 176.094 -0.337 0.000 1.055 127 V CA 2.364 64.326 62.300 -0.564 0.000 1.049 127 V CB -1.056 30.243 31.823 -0.874 0.000 0.662 127 V HN 0.636 nan 8.190 nan 0.000 0.455 128 N N -0.121 118.428 118.700 -0.253 0.000 2.216 128 N HA -0.182 4.552 4.740 -0.011 0.000 0.183 128 N C 1.904 177.338 175.510 -0.127 0.000 1.017 128 N CA 0.934 53.922 53.050 -0.103 0.000 0.861 128 N CB -0.080 38.359 38.487 -0.079 0.000 0.986 128 N HN 0.397 nan 8.380 nan 0.000 0.428 129 E N 1.449 121.534 120.200 -0.192 0.000 2.150 129 E HA -0.130 4.213 4.350 -0.011 0.000 0.193 129 E C 1.765 178.217 176.600 -0.246 0.000 0.985 129 E CA 0.575 56.861 56.400 -0.189 0.000 0.814 129 E CB -0.247 29.335 29.700 -0.196 0.000 0.752 129 E HN 0.225 nan 8.360 nan 0.000 0.466 130 L N -0.560 120.441 121.223 -0.369 0.000 2.042 130 L HA -0.059 4.274 4.340 -0.011 0.000 0.210 130 L C 1.186 177.655 176.870 -0.670 0.000 1.076 130 L CA 1.747 56.238 54.840 -0.582 0.000 0.749 130 L CB -0.302 41.256 42.059 -0.835 0.000 0.893 130 L HN 0.145 nan 8.230 nan 0.000 0.432 131 F N -1.368 118.472 119.950 -0.184 0.000 2.668 131 F HA 0.326 4.846 4.527 -0.012 0.000 0.301 131 F C 2.011 177.729 175.800 -0.138 0.000 1.106 131 F CA -0.183 57.716 58.000 -0.168 0.000 1.289 131 F CB -0.429 38.482 39.000 -0.149 0.000 1.006 131 F HN -0.030 nan 8.300 nan 0.000 0.535 132 R N 1.469 121.957 120.500 -0.019 0.000 2.070 132 R HA -0.148 4.186 4.340 -0.011 0.000 0.233 132 R C 0.959 177.242 176.300 -0.028 0.000 1.137 132 R CA 2.224 58.306 56.100 -0.032 0.000 0.945 132 R CB -0.288 29.975 30.300 -0.061 0.000 0.845 132 R HN 0.288 nan 8.270 nan 0.000 0.430 133 D N -0.790 119.586 120.400 -0.040 0.000 2.587 133 D HA 0.214 4.848 4.640 -0.011 0.000 0.233 133 D C -0.089 176.195 176.300 -0.027 0.000 1.213 133 D CA 0.335 54.317 54.000 -0.031 0.000 0.827 133 D CB 0.575 41.353 40.800 -0.037 0.000 1.006 133 D HN 0.430 nan 8.370 nan 0.000 0.490 134 G N -1.018 107.770 108.800 -0.020 0.000 2.316 134 G HA2 0.225 4.178 3.960 -0.011 0.000 0.468 134 G HA3 0.225 4.178 3.960 -0.011 0.000 0.468 134 G C -1.819 173.049 174.900 -0.053 0.000 1.523 134 G CA -0.762 44.315 45.100 -0.038 0.000 0.972 134 G HN 0.152 nan 8.290 nan 0.000 0.667 135 V N 1.625 121.392 119.914 -0.245 0.000 2.656 135 V HA 0.877 4.991 4.120 -0.011 0.000 0.307 135 V C -0.187 175.303 176.094 -1.007 0.000 1.051 135 V CA -0.304 61.658 62.300 -0.564 0.000 0.893 135 V CB 1.941 33.152 31.823 -1.021 0.000 0.999 135 V HN 1.517 nan 8.190 nan 0.000 0.426 136 N N 1.367 119.566 118.700 -0.835 0.000 2.710 136 N HA 0.294 5.027 4.740 -0.011 0.000 0.257 136 N C -0.059 175.227 175.510 -0.373 0.000 1.327 136 N CA -0.953 51.695 53.050 -0.669 0.000 0.861 136 N CB 0.716 39.156 38.487 -0.079 0.000 1.532 136 N HN 0.421 nan 8.380 nan 0.000 0.499 137 W N 0.409 121.743 121.300 0.056 0.000 2.290 137 W HA -0.095 4.558 4.660 -0.011 0.000 0.311 137 W C 2.257 178.849 176.519 0.120 0.000 1.238 137 W CA 1.295 58.739 57.345 0.164 0.000 1.255 137 W CB -0.371 29.354 29.460 0.442 0.000 1.145 137 W HN 0.825 nan 8.180 nan 0.000 0.506 138 G N 0.105 109.171 108.800 0.442 0.000 2.422 138 G HA2 -0.236 3.718 3.960 -0.011 0.000 0.218 138 G HA3 -0.236 3.718 3.960 -0.011 0.000 0.218 138 G C 1.481 176.532 174.900 0.252 0.000 1.146 138 G CA 0.924 46.247 45.100 0.373 0.000 0.769 138 G HN 0.222 nan 8.290 nan 0.000 0.547 139 R N -0.290 120.292 120.500 0.137 0.000 2.090 139 R HA 0.131 4.465 4.340 -0.011 0.000 0.228 139 R C 2.543 178.920 176.300 0.128 0.000 1.110 139 R CA 0.741 56.843 56.100 0.004 0.000 0.973 139 R CB -0.320 29.865 30.300 -0.192 0.000 0.869 139 R HN 0.373 nan 8.270 nan 0.000 0.440 140 I N 0.278 121.008 120.570 0.266 0.000 2.179 140 I HA -0.268 3.896 4.170 -0.011 0.000 0.242 140 I C 2.209 178.632 176.117 0.510 0.000 1.088 140 I CA 1.167 62.705 61.300 0.398 0.000 1.357 140 I CB -0.222 37.946 38.000 0.281 0.000 1.051 140 I HN -0.035 nan 8.210 nan 0.000 0.409 141 V N 1.046 121.148 119.914 0.313 0.000 2.332 141 V HA -0.323 3.790 4.120 -0.011 0.000 0.248 141 V C 2.716 178.684 176.094 -0.211 0.000 1.055 141 V CA 1.981 64.376 62.300 0.158 0.000 1.038 141 V CB -1.057 30.832 31.823 0.110 0.000 0.651 141 V HN 0.510 nan 8.190 nan 0.000 0.450 142 A N -0.131 122.454 122.820 -0.391 0.000 1.883 142 A HA -0.275 4.039 4.320 -0.011 0.000 0.217 142 A C 2.112 179.582 177.584 -0.190 0.000 1.186 142 A CA 2.199 53.802 52.037 -0.723 0.000 0.624 142 A CB -0.781 18.122 19.000 -0.163 0.000 0.822 142 A HN 0.559 nan 8.150 nan 0.000 0.444 143 F N -0.289 119.597 119.950 -0.108 0.000 2.043 143 F HA -0.227 4.295 4.527 -0.009 0.000 0.297 143 F C 1.952 177.790 175.800 0.064 0.000 1.121 143 F CA 2.089 60.098 58.000 0.014 0.000 1.199 143 F CB -0.619 38.465 39.000 0.140 0.000 0.968 143 F HN 0.203 nan 8.300 nan 0.000 0.478 144 F N 0.563 120.571 119.950 0.097 0.000 2.095 144 F HA -0.222 4.299 4.527 -0.011 0.000 0.298 144 F C 2.820 178.535 175.800 -0.143 0.000 1.104 144 F CA 1.986 59.938 58.000 -0.080 0.000 1.232 144 F CB -1.170 37.867 39.000 0.062 0.000 0.987 144 F HN -0.056 nan 8.300 nan 0.000 0.475 145 S N -0.445 115.268 115.700 0.022 0.000 2.399 145 S HA -0.180 4.283 4.470 -0.011 0.000 0.231 145 S C 1.813 176.401 174.600 -0.019 0.000 1.022 145 S CA 0.940 59.112 58.200 -0.047 0.000 0.983 145 S CB -0.594 62.500 63.200 -0.177 0.000 0.803 145 S HN 0.373 nan 8.310 nan 0.000 0.480 146 F N 2.577 122.417 119.950 -0.183 0.000 2.075 146 F HA 0.019 4.542 4.527 -0.008 0.000 0.297 146 F C 2.299 178.027 175.800 -0.120 0.000 1.113 146 F CA 1.428 59.334 58.000 -0.156 0.000 1.218 146 F CB -1.202 37.695 39.000 -0.171 0.000 0.984 146 F HN 0.191 nan 8.300 nan 0.000 0.472 147 G N -0.247 108.352 108.800 -0.335 0.000 2.469 147 G HA2 -0.268 3.686 3.960 -0.011 0.000 0.219 147 G HA3 -0.268 3.686 3.960 -0.011 0.000 0.219 147 G C 1.942 176.664 174.900 -0.298 0.000 1.150 147 G CA 0.844 45.708 45.100 -0.394 0.000 0.763 147 G HN 0.685 nan 8.290 nan 0.000 0.561 148 G N 0.960 109.652 108.800 -0.180 0.000 2.418 148 G HA2 0.041 3.995 3.960 -0.011 0.000 0.217 148 G HA3 0.041 3.995 3.960 -0.011 0.000 0.217 148 G C 2.012 176.835 174.900 -0.128 0.000 1.158 148 G CA 1.505 46.535 45.100 -0.116 0.000 0.771 148 G HN 0.689 nan 8.290 nan 0.000 0.545 149 A N -0.022 122.710 122.820 -0.146 0.000 1.968 149 A HA 0.200 4.514 4.320 -0.011 0.000 0.217 149 A C 2.301 179.784 177.584 -0.167 0.000 1.169 149 A CA 1.075 53.040 52.037 -0.120 0.000 0.638 149 A CB -0.279 18.671 19.000 -0.083 0.000 0.812 149 A HN 0.296 nan 8.150 nan 0.000 0.446 150 L N -0.302 120.743 121.223 -0.296 0.000 2.017 150 L HA -0.170 4.163 4.340 -0.011 0.000 0.208 150 L C 2.650 179.411 176.870 -0.181 0.000 1.073 150 L CA 1.621 56.291 54.840 -0.283 0.000 0.745 150 L CB -1.135 40.668 42.059 -0.427 0.000 0.894 150 L HN 0.517 nan 8.230 nan 0.000 0.432 151 C N -2.050 117.139 119.300 -0.186 0.000 2.429 151 C HA -0.125 4.329 4.460 -0.011 0.000 0.277 151 C C 2.781 177.710 174.990 -0.102 0.000 1.262 151 C CA 0.631 59.561 59.018 -0.147 0.000 1.733 151 C CB -0.757 26.894 27.740 -0.149 0.000 2.010 151 C HN 0.385 nan 8.230 nan 0.000 0.483 152 V N 1.060 120.922 119.914 -0.087 0.000 2.332 152 V HA -0.223 3.891 4.120 -0.011 0.000 0.248 152 V C 2.543 178.611 176.094 -0.043 0.000 1.055 152 V CA 2.477 64.744 62.300 -0.056 0.000 1.038 152 V CB -0.705 31.093 31.823 -0.041 0.000 0.651 152 V HN 0.571 nan 8.190 nan 0.000 0.450 153 E N 0.405 120.577 120.200 -0.047 0.000 2.072 153 E HA -0.167 4.177 4.350 -0.011 0.000 0.191 153 E C 2.278 178.863 176.600 -0.025 0.000 0.985 153 E CA 1.808 58.193 56.400 -0.025 0.000 0.801 153 E CB -0.382 29.305 29.700 -0.021 0.000 0.750 153 E HN 0.530 nan 8.360 nan 0.000 0.452 154 S N -0.612 115.060 115.700 -0.046 0.000 2.359 154 S HA -0.140 4.324 4.470 -0.011 0.000 0.224 154 S C 1.986 176.563 174.600 -0.039 0.000 1.035 154 S CA 1.254 59.428 58.200 -0.043 0.000 1.018 154 S CB -0.334 62.823 63.200 -0.072 0.000 0.876 154 S HN 0.186 nan 8.310 nan 0.000 0.448 155 V N 2.450 122.337 119.914 -0.046 0.000 2.358 155 V HA -0.161 3.953 4.120 -0.011 0.000 0.246 155 V C 2.049 178.128 176.094 -0.024 0.000 1.047 155 V CA 1.703 63.980 62.300 -0.038 0.000 1.035 155 V CB -0.747 31.051 31.823 -0.042 0.000 0.658 155 V HN 0.372 nan 8.190 nan 0.000 0.452 156 D N 0.195 120.584 120.400 -0.018 0.000 2.133 156 D HA -0.149 4.484 4.640 -0.011 0.000 0.195 156 D C 1.926 178.223 176.300 -0.004 0.000 0.997 156 D CA 1.126 55.121 54.000 -0.008 0.000 0.840 156 D CB -0.205 40.595 40.800 -0.000 0.000 0.947 156 D HN 0.305 nan 8.370 nan 0.000 0.452 157 K N 0.645 121.043 120.400 -0.003 0.000 2.458 157 K HA 0.062 4.376 4.320 -0.011 0.000 0.194 157 K C -0.093 176.505 176.600 -0.004 0.000 1.024 157 K CA -0.076 56.212 56.287 0.001 0.000 1.108 157 K CB 0.171 32.678 32.500 0.011 0.000 0.846 157 K HN 0.269 nan 8.250 nan 0.000 0.518 158 E N 0.265 120.458 120.200 -0.011 0.000 2.340 158 E HA -0.188 4.155 4.350 -0.011 0.000 0.240 158 E C -0.455 176.136 176.600 -0.016 0.000 1.154 158 E CA 0.392 56.783 56.400 -0.014 0.000 0.717 158 E CB -1.419 28.274 29.700 -0.010 0.000 1.250 158 E HN 0.275 nan 8.360 nan 0.000 0.386 159 M N 0.067 119.654 119.600 -0.021 0.000 3.114 159 M HA 0.087 4.560 4.480 -0.011 0.000 0.386 159 M C 1.302 177.576 176.300 -0.043 0.000 1.417 159 M CA -0.378 54.908 55.300 -0.023 0.000 0.785 159 M CB 0.817 33.410 32.600 -0.011 0.000 1.413 159 M HN 0.012 nan 8.290 nan 0.000 0.498 160 Q N 1.610 121.382 119.800 -0.046 0.000 2.197 160 Q HA -0.162 4.172 4.340 -0.011 0.000 0.211 160 Q C 1.850 177.803 176.000 -0.079 0.000 0.993 160 Q CA 2.395 58.163 55.803 -0.060 0.000 0.883 160 Q CB -0.092 28.617 28.738 -0.049 0.000 0.916 160 Q HN 0.690 nan 8.270 nan 0.000 0.418 161 V N -2.040 117.831 119.914 -0.071 0.000 2.867 161 V HA -0.165 3.948 4.120 -0.011 0.000 0.260 161 V C 2.218 178.235 176.094 -0.129 0.000 1.099 161 V CA 1.204 63.453 62.300 -0.086 0.000 1.122 161 V CB -0.775 31.012 31.823 -0.060 0.000 0.708 161 V HN 0.233 nan 8.190 nan 0.000 0.490 162 L N -0.332 120.810 121.223 -0.134 0.000 2.291 162 L HA -0.028 4.306 4.340 -0.011 0.000 0.214 162 L C 2.628 179.312 176.870 -0.310 0.000 1.120 162 L CA 0.862 55.575 54.840 -0.211 0.000 0.799 162 L CB -0.451 41.527 42.059 -0.136 0.000 0.925 162 L HN 0.278 nan 8.230 nan 0.000 0.446 163 V N 0.155 119.932 119.914 -0.229 0.000 2.287 163 V HA -0.308 3.806 4.120 -0.011 0.000 0.248 163 V C 2.670 178.592 176.094 -0.286 0.000 1.053 163 V CA 2.236 64.394 62.300 -0.236 0.000 1.027 163 V CB -0.790 30.937 31.823 -0.160 0.000 0.646 163 V HN 0.632 nan 8.190 nan 0.000 0.447 164 S N 0.350 115.894 115.700 -0.260 0.000 2.423 164 S HA -0.157 4.307 4.470 -0.011 0.000 0.231 164 S C 1.988 176.350 174.600 -0.397 0.000 1.014 164 S CA 1.039 59.084 58.200 -0.259 0.000 0.965 164 S CB -0.395 62.694 63.200 -0.185 0.000 0.785 164 S HN 0.613 nan 8.310 nan 0.000 0.495 165 R N 0.985 121.148 120.500 -0.561 0.000 2.057 165 R HA 0.209 4.543 4.340 -0.011 0.000 0.229 165 R C 2.344 177.728 176.300 -1.527 0.000 1.136 165 R CA 1.473 56.967 56.100 -1.010 0.000 0.952 165 R CB -0.675 28.986 30.300 -1.064 0.000 0.848 165 R HN 0.396 nan 8.270 nan 0.000 0.430 166 I N 1.290 121.137 120.570 -1.205 0.000 2.194 166 I HA -0.321 3.842 4.170 -0.011 0.000 0.246 166 I C 2.717 178.482 176.117 -0.587 0.000 1.093 166 I CA 1.412 62.179 61.300 -0.888 0.000 1.355 166 I CB -0.556 37.128 38.000 -0.526 0.000 1.046 166 I HN 0.224 nan 8.210 nan 0.000 0.413 167 A N 0.881 123.435 122.820 -0.444 0.000 1.873 167 A HA -0.251 4.063 4.320 -0.011 0.000 0.218 167 A C 2.572 180.032 177.584 -0.206 0.000 1.193 167 A CA 2.306 54.185 52.037 -0.263 0.000 0.629 167 A CB -1.023 17.856 19.000 -0.201 0.000 0.826 167 A HN 0.457 nan 8.150 nan 0.000 0.447 168 A N -1.269 121.386 122.820 -0.274 0.000 1.877 168 A HA -0.159 4.155 4.320 -0.011 0.000 0.216 168 A C 1.984 179.603 177.584 0.057 0.000 1.186 168 A CA 1.597 53.562 52.037 -0.121 0.000 0.620 168 A CB -0.929 17.984 19.000 -0.146 0.000 0.822 168 A HN 0.762 nan 8.150 nan 0.000 0.443 169 W N -0.472 120.769 121.300 -0.098 0.000 2.350 169 W HA -0.098 4.555 4.660 -0.010 0.000 0.289 169 W C 2.301 178.878 176.519 0.096 0.000 1.215 169 W CA 0.960 58.271 57.345 -0.057 0.000 1.236 169 W CB -1.162 28.037 29.460 -0.435 0.000 1.130 169 W HN 0.326 nan 8.180 nan 0.000 0.541 170 M N -0.098 119.606 119.600 0.172 0.000 2.123 170 M HA -0.093 4.381 4.480 -0.011 0.000 0.263 170 M C 2.472 178.998 176.300 0.378 0.000 1.069 170 M CA 2.055 57.540 55.300 0.308 0.000 1.133 170 M CB -0.757 31.803 32.600 -0.068 0.000 1.356 170 M HN -0.085 nan 8.290 nan 0.000 0.415 171 A N -0.091 122.853 122.820 0.206 0.000 1.877 171 A HA -0.160 4.154 4.320 -0.011 0.000 0.216 171 A C 2.170 179.874 177.584 0.200 0.000 1.186 171 A CA 2.303 54.450 52.037 0.183 0.000 0.620 171 A CB -1.272 17.793 19.000 0.108 0.000 0.822 171 A HN 0.463 nan 8.150 nan 0.000 0.443 172 T N -1.531 113.153 114.554 0.216 0.000 2.665 172 T HA -0.225 4.119 4.350 -0.011 0.000 0.268 172 T C 1.813 176.615 174.700 0.170 0.000 1.035 172 T CA 1.879 64.089 62.100 0.184 0.000 1.151 172 T CB -0.484 68.528 68.868 0.239 0.000 0.862 172 T HN 0.542 nan 8.240 nan 0.000 0.438 173 Y N 1.041 121.495 120.300 0.257 0.000 2.274 173 Y HA 0.002 4.545 4.550 -0.012 0.000 0.290 173 Y C 2.027 177.950 175.900 0.040 0.000 1.145 173 Y CA 0.795 59.033 58.100 0.231 0.000 1.203 173 Y CB -0.341 38.400 38.460 0.468 0.000 0.984 173 Y HN 0.134 nan 8.280 nan 0.000 0.533 174 L N -0.302 121.054 121.223 0.222 0.000 2.023 174 L HA -0.245 4.089 4.340 -0.011 0.000 0.205 174 L C 2.163 179.038 176.870 0.008 0.000 1.073 174 L CA 1.372 56.266 54.840 0.090 0.000 0.745 174 L CB -0.551 41.644 42.059 0.227 0.000 0.900 174 L HN 0.174 nan 8.230 nan 0.000 0.435 175 N N -0.076 118.644 118.700 0.034 0.000 2.104 175 N HA -0.187 4.546 4.740 -0.011 0.000 0.190 175 N C 1.342 176.786 175.510 -0.110 0.000 1.024 175 N CA 1.572 54.620 53.050 -0.003 0.000 0.853 175 N CB -0.320 38.178 38.487 0.018 0.000 1.008 175 N HN 0.364 nan 8.380 nan 0.000 0.424 176 D N -0.859 119.395 120.400 -0.244 0.000 2.197 176 D HA -0.002 4.632 4.640 -0.011 0.000 0.212 176 D C 1.486 177.445 176.300 -0.568 0.000 0.963 176 D CA 0.968 54.700 54.000 -0.447 0.000 0.864 176 D CB -0.256 40.151 40.800 -0.655 0.000 1.009 176 D HN 0.388 nan 8.370 nan 0.000 0.479 177 H N -0.663 118.141 119.070 -0.443 0.000 2.639 177 H HA 0.189 4.739 4.556 -0.011 0.000 0.267 177 H C 1.497 176.562 175.328 -0.439 0.000 0.958 177 H CA 0.135 55.865 56.048 -0.531 0.000 1.221 177 H CB 0.946 30.120 29.762 -0.979 0.000 1.446 177 H HN 0.020 nan 8.280 nan 0.000 0.512 178 L N 0.506 121.553 121.223 -0.293 0.000 2.425 178 L HA 0.066 4.400 4.340 -0.011 0.000 0.215 178 L C 2.394 179.211 176.870 -0.088 0.000 1.065 178 L CA 0.727 55.408 54.840 -0.266 0.000 0.842 178 L CB -0.597 41.250 42.059 -0.353 0.000 1.033 178 L HN 0.078 nan 8.230 nan 0.000 0.474 179 E N 0.849 121.023 120.200 -0.044 0.000 2.065 179 E HA -0.199 4.145 4.350 -0.011 0.000 0.201 179 E C -0.672 175.924 176.600 -0.006 0.000 1.016 179 E CA 1.971 58.381 56.400 0.015 0.000 0.818 179 E CB -1.122 28.595 29.700 0.028 0.000 0.749 179 E HN 0.222 nan 8.360 nan 0.000 0.453 180 P HA -0.168 nan 4.420 nan 0.000 0.214 180 P C 0.943 178.227 177.300 -0.027 0.000 1.169 180 P CA 1.892 64.980 63.100 -0.021 0.000 0.908 180 P CB -0.418 31.274 31.700 -0.014 0.000 0.791 181 W N 0.275 121.463 121.300 -0.187 0.000 2.335 181 W HA -0.196 4.457 4.660 -0.010 0.000 0.311 181 W C 2.070 178.416 176.519 -0.289 0.000 1.213 181 W CA 1.470 58.676 57.345 -0.232 0.000 1.274 181 W CB -0.864 28.423 29.460 -0.288 0.000 1.148 181 W HN -0.195 nan 8.180 nan 0.000 0.498 182 I N 0.279 120.829 120.570 -0.033 0.000 2.163 182 I HA -0.381 3.782 4.170 -0.011 0.000 0.243 182 I C 2.497 178.454 176.117 -0.266 0.000 1.085 182 I CA 1.859 63.005 61.300 -0.256 0.000 1.347 182 I CB -0.782 37.111 38.000 -0.178 0.000 1.044 182 I HN 0.072 nan 8.210 nan 0.000 0.408 183 Q N 0.731 120.441 119.800 -0.148 0.000 2.084 183 Q HA -0.251 4.082 4.340 -0.011 0.000 0.202 183 Q C 2.053 177.954 176.000 -0.165 0.000 0.978 183 Q CA 1.708 57.454 55.803 -0.096 0.000 0.844 183 Q CB -0.215 28.495 28.738 -0.045 0.000 0.898 183 Q HN 0.434 nan 8.270 nan 0.000 0.426 184 E N -0.550 119.497 120.200 -0.255 0.000 2.204 184 E HA -0.139 4.205 4.350 -0.011 0.000 0.195 184 E C 0.333 176.690 176.600 -0.405 0.000 0.990 184 E CA 0.735 56.957 56.400 -0.296 0.000 0.821 184 E CB 0.076 29.586 29.700 -0.318 0.000 0.750 184 E HN 0.338 nan 8.360 nan 0.000 0.477 185 N N -0.705 117.632 118.700 -0.605 0.000 2.321 185 N HA 0.088 4.821 4.740 -0.011 0.000 0.242 185 N C 0.180 175.573 175.510 -0.194 0.000 1.141 185 N CA 0.632 53.324 53.050 -0.598 0.000 0.864 185 N CB 1.452 39.115 38.487 -1.373 0.000 1.100 185 N HN 0.290 nan 8.380 nan 0.000 0.510 186 G N 0.256 109.000 108.800 -0.093 0.000 2.179 186 G HA2 -0.177 3.777 3.960 -0.011 0.000 0.220 186 G HA3 -0.177 3.777 3.960 -0.011 0.000 0.220 186 G C 0.503 175.475 174.900 0.120 0.000 0.990 186 G CA 0.092 45.220 45.100 0.046 0.000 0.646 186 G HN 0.695 nan 8.290 nan 0.000 0.517 187 G N -1.619 107.245 108.800 0.106 0.000 2.894 187 G HA2 -0.147 3.807 3.960 -0.011 0.000 0.247 187 G HA3 -0.147 3.807 3.960 -0.011 0.000 0.247 187 G C 0.687 175.744 174.900 0.261 0.000 1.442 187 G CA 0.520 45.715 45.100 0.159 0.000 0.897 187 G HN 1.018 nan 8.290 nan 0.000 0.550 188 W N -0.309 121.167 121.300 0.294 0.000 2.421 188 W HA 0.058 4.712 4.660 -0.010 0.000 0.270 188 W C 2.303 178.908 176.519 0.144 0.000 1.233 188 W CA 1.055 58.531 57.345 0.217 0.000 1.226 188 W CB 0.023 29.579 29.460 0.160 0.000 1.121 188 W HN 0.583 nan 8.180 nan 0.000 0.579 189 D N -0.802 119.784 120.400 0.310 0.000 2.178 189 D HA -0.138 4.496 4.640 -0.011 0.000 0.201 189 D C 1.980 178.355 176.300 0.125 0.000 0.980 189 D CA 1.706 55.823 54.000 0.195 0.000 0.842 189 D CB -0.743 40.144 40.800 0.145 0.000 0.948 189 D HN 0.114 nan 8.370 nan 0.000 0.472 190 T N 0.538 115.167 114.554 0.125 0.000 2.812 190 T HA -0.115 4.229 4.350 -0.011 0.000 0.264 190 T C 1.659 176.313 174.700 -0.077 0.000 1.042 190 T CA 0.400 62.546 62.100 0.077 0.000 1.140 190 T CB -0.411 68.576 68.868 0.199 0.000 0.870 190 T HN 0.104 nan 8.240 nan 0.000 0.445 191 F N 2.226 121.895 119.950 -0.468 0.000 2.091 191 F HA -0.178 4.343 4.527 -0.010 0.000 0.299 191 F C 2.183 177.891 175.800 -0.153 0.000 1.103 191 F CA 0.946 58.485 58.000 -0.769 0.000 1.228 191 F CB -0.691 37.668 39.000 -1.069 0.000 0.984 191 F HN -0.081 nan 8.300 nan 0.000 0.477 192 V N 0.664 120.553 119.914 -0.043 0.000 2.343 192 V HA -0.304 3.810 4.120 -0.011 0.000 0.247 192 V C 2.246 178.274 176.094 -0.110 0.000 1.051 192 V CA 2.323 64.587 62.300 -0.059 0.000 1.036 192 V CB -0.801 31.069 31.823 0.078 0.000 0.654 192 V HN 0.385 nan 8.190 nan 0.000 0.451 193 E N 0.230 120.384 120.200 -0.076 0.000 2.051 193 E HA -0.200 4.143 4.350 -0.011 0.000 0.192 193 E C 2.205 178.721 176.600 -0.139 0.000 0.991 193 E CA 1.393 57.749 56.400 -0.073 0.000 0.799 193 E CB -0.251 29.428 29.700 -0.035 0.000 0.748 193 E HN 0.508 nan 8.360 nan 0.000 0.449 194 L N -0.611 120.493 121.223 -0.198 0.000 2.156 194 L HA -0.124 4.210 4.340 -0.011 0.000 0.208 194 L C 1.421 177.941 176.870 -0.584 0.000 1.095 194 L CA 0.970 55.607 54.840 -0.338 0.000 0.770 194 L CB -0.049 41.829 42.059 -0.302 0.000 0.914 194 L HN 0.173 nan 8.230 nan 0.000 0.439 195 Y N -0.884 119.127 120.300 -0.480 0.000 2.527 195 Y HA 0.341 4.885 4.550 -0.010 0.000 0.247 195 Y C 1.465 177.177 175.900 -0.314 0.000 1.138 195 Y CA -0.802 57.035 58.100 -0.438 0.000 1.228 195 Y CB -0.126 37.893 38.460 -0.735 0.000 1.252 195 Y HN -0.058 nan 8.280 nan 0.000 0.531 196 G N 0.168 108.876 108.800 -0.154 0.000 2.554 196 G HA2 0.118 4.071 3.960 -0.011 0.000 0.238 196 G HA3 0.118 4.071 3.960 -0.011 0.000 0.238 196 G C 0.115 174.983 174.900 -0.054 0.000 1.259 196 G CA -0.141 44.911 45.100 -0.080 0.000 0.843 196 G HN 0.528 nan 8.290 nan 0.000 0.582 197 N N -0.180 118.502 118.700 -0.030 0.000 2.705 197 N HA -0.192 4.542 4.740 -0.011 0.000 0.255 197 N C -0.215 175.279 175.510 -0.026 0.000 1.008 197 N CA 1.178 54.210 53.050 -0.030 0.000 0.742 197 N CB -0.766 37.696 38.487 -0.042 0.000 0.906 197 N HN 0.604 nan 8.380 nan 0.000 0.541 198 N N 0.000 118.696 118.700 -0.007 0.000 1.763 198 N HA 0.000 4.734 4.740 -0.011 0.000 0.220 198 N CA 0.000 53.054 53.050 0.007 0.000 0.885 198 N CB 0.000 38.499 38.487 0.021 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667