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 2is5_1_C DATA FIRST_RESID 0 DATA SEQUENCE NASDKFNQFI NRVLXXXXXX XXXXXXXXXX XXXGITKRTA QANGYXXXXX DATA SEQUENCE XXTREQAISI YRKAFWERYR ADQXPEAVAF QFFDACVNHG YGNAARXLQR DATA SEQUENCE AAGVPDDGVI GAVSLKAINS LPENDLLLRF NAERLVFYTK LGTFXXXGKG DATA SEQUENCE WVRRVAQNLI HAS 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 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.525 175.510 0.026 0.000 1.280 0 N CA 0.000 53.068 53.050 0.029 0.000 0.885 0 N CB 0.000 38.508 38.487 0.035 0.000 1.341 1 A N 0.219 123.048 122.820 0.017 0.000 2.070 1 A HA 0.419 4.739 4.320 0.000 0.000 0.220 1 A C 2.418 179.998 177.584 -0.007 0.000 1.159 1 A CA 2.656 54.697 52.037 0.007 0.000 0.656 1 A CB -0.759 18.243 19.000 0.003 0.000 0.800 1 A HN 1.500 nan 8.150 nan 0.000 0.453 2 S N 0.469 116.168 115.700 -0.001 0.000 2.575 2 S HA 0.267 4.737 4.470 0.000 0.000 0.215 2 S C 0.671 175.270 174.600 -0.003 0.000 0.966 2 S CA 0.322 58.518 58.200 -0.006 0.000 0.911 2 S CB -0.410 62.791 63.200 0.002 0.000 0.780 2 S HN 0.706 nan 8.310 nan 0.000 0.514 3 D N 0.506 120.909 120.400 0.005 0.000 2.369 3 D HA 0.060 4.700 4.640 0.000 0.000 0.241 3 D C 0.959 177.262 176.300 0.006 0.000 1.271 3 D CA -0.357 53.658 54.000 0.026 0.000 0.942 3 D CB 0.551 41.384 40.800 0.055 0.000 1.129 3 D HN 0.070 nan 8.370 nan 0.000 0.476 4 K N -0.655 119.781 120.400 0.060 0.000 2.074 4 K HA -0.209 4.111 4.320 0.000 0.000 0.209 4 K C 1.951 178.456 176.600 -0.159 0.000 1.048 4 K CA 1.288 57.620 56.287 0.075 0.000 0.926 4 K CB -0.407 32.262 32.500 0.281 0.000 0.713 4 K HN 0.429 nan 8.250 nan 0.000 0.444 5 F N 2.009 121.625 119.950 -0.556 0.000 2.113 5 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 5 F C 1.846 177.365 175.800 -0.469 0.000 1.103 5 F CA 1.482 58.837 58.000 -1.076 0.000 1.248 5 F CB -0.496 37.795 39.000 -1.182 0.000 0.999 5 F HN 0.122 nan 8.300 nan 0.000 0.475 6 N N 0.385 118.842 118.700 -0.405 0.000 2.104 6 N HA -0.184 4.556 4.740 0.000 0.000 0.190 6 N C 1.813 177.125 175.510 -0.329 0.000 1.024 6 N CA 1.424 54.245 53.050 -0.381 0.000 0.853 6 N CB -0.424 37.974 38.487 -0.149 0.000 1.008 6 N HN 0.456 nan 8.380 nan 0.000 0.424 7 Q N 0.096 119.770 119.800 -0.211 0.000 2.050 7 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 7 Q C 1.997 177.916 176.000 -0.134 0.000 0.980 7 Q CA 0.924 56.654 55.803 -0.122 0.000 0.840 7 Q CB -0.770 27.950 28.738 -0.029 0.000 0.898 7 Q HN 0.401 nan 8.270 nan 0.000 0.424 8 F N 1.121 120.851 119.950 -0.367 0.000 2.046 8 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 8 F C 2.250 177.769 175.800 -0.468 0.000 1.123 8 F CA 1.237 59.007 58.000 -0.385 0.000 1.199 8 F CB -0.338 38.319 39.000 -0.571 0.000 0.972 8 F HN 0.036 nan 8.300 nan 0.000 0.474 9 I N 1.083 121.266 120.570 -0.644 0.000 2.286 9 I HA -0.308 3.862 4.170 0.000 0.000 0.248 9 I C 1.805 177.621 176.117 -0.502 0.000 1.115 9 I CA 1.876 62.740 61.300 -0.725 0.000 1.392 9 I CB -0.845 36.595 38.000 -0.935 0.000 1.065 9 I HN 0.202 nan 8.210 nan 0.000 0.418 10 N N -0.190 118.278 118.700 -0.387 0.000 2.364 10 N HA -0.148 4.592 4.740 0.000 0.000 0.183 10 N C 1.761 177.125 175.510 -0.242 0.000 1.022 10 N CA 0.759 53.654 53.050 -0.258 0.000 0.883 10 N CB -0.090 38.281 38.487 -0.194 0.000 0.965 10 N HN 0.328 nan 8.380 nan 0.000 0.438 11 R N -0.054 120.278 120.500 -0.281 0.000 2.119 11 R HA 0.009 4.349 4.340 0.000 0.000 0.222 11 R C 1.855 177.943 176.300 -0.354 0.000 1.088 11 R CA 0.927 56.858 56.100 -0.282 0.000 0.984 11 R CB 0.183 30.344 30.300 -0.231 0.000 0.884 11 R HN 0.237 nan 8.270 nan 0.000 0.447 12 V N -2.334 117.316 119.914 -0.439 0.000 3.621 12 V HA 0.236 4.356 4.120 0.000 0.000 0.263 12 V C 0.538 176.464 176.094 -0.279 0.000 1.272 12 V CA -0.083 61.958 62.300 -0.432 0.000 1.080 12 V CB 0.009 31.396 31.823 -0.726 0.000 0.816 12 V HN -0.009 nan 8.190 nan 0.000 0.451 34 I N 2.944 123.559 120.570 0.074 0.000 2.362 34 I HA 0.314 4.484 4.170 0.000 0.000 0.289 34 I C 0.962 177.094 176.117 0.025 0.000 0.994 34 I CA -0.827 60.477 61.300 0.007 0.000 1.158 34 I CB 1.776 39.709 38.000 -0.112 0.000 1.315 34 I HN 0.211 nan 8.210 nan 0.000 0.451 35 T N 1.528 116.108 114.554 0.044 0.000 2.856 35 T HA 0.115 4.465 4.350 0.000 0.000 0.306 35 T C 1.047 175.765 174.700 0.029 0.000 1.062 35 T CA -0.480 61.645 62.100 0.041 0.000 1.083 35 T CB 1.574 70.476 68.868 0.056 0.000 0.984 35 T HN 0.676 nan 8.240 nan 0.000 0.542 36 K N 1.003 121.418 120.400 0.024 0.000 2.044 36 K HA -0.185 4.135 4.320 0.000 0.000 0.210 36 K C 2.595 179.206 176.600 0.019 0.000 1.049 36 K CA 1.443 57.740 56.287 0.017 0.000 0.927 36 K CB -0.134 32.376 32.500 0.016 0.000 0.713 36 K HN 0.613 nan 8.250 nan 0.000 0.443 37 R N -0.350 120.167 120.500 0.029 0.000 2.115 37 R HA -0.165 4.175 4.340 0.000 0.000 0.239 37 R C 2.400 178.718 176.300 0.030 0.000 1.133 37 R CA 2.414 58.534 56.100 0.033 0.000 0.935 37 R CB -0.858 29.471 30.300 0.049 0.000 0.853 37 R HN 0.288 nan 8.270 nan 0.000 0.433 38 T N 0.701 115.281 114.554 0.044 0.000 2.684 38 T HA -0.180 4.170 4.350 0.000 0.000 0.267 38 T C 1.937 176.629 174.700 -0.013 0.000 1.036 38 T CA 1.479 63.596 62.100 0.029 0.000 1.148 38 T CB -0.351 68.567 68.868 0.083 0.000 0.863 38 T HN 0.448 nan 8.240 nan 0.000 0.436 39 A N 1.495 124.308 122.820 -0.012 0.000 1.877 39 A HA -0.184 4.136 4.320 0.000 0.000 0.216 39 A C 2.307 179.880 177.584 -0.018 0.000 1.186 39 A CA 1.587 53.609 52.037 -0.024 0.000 0.620 39 A CB -0.668 18.322 19.000 -0.017 0.000 0.822 39 A HN 0.570 nan 8.150 nan 0.000 0.443 40 Q N -0.820 118.975 119.800 -0.007 0.000 2.167 40 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 40 Q C 2.219 178.212 176.000 -0.011 0.000 0.970 40 Q CA 1.096 56.895 55.803 -0.006 0.000 0.855 40 Q CB -0.340 28.399 28.738 0.001 0.000 0.911 40 Q HN 0.673 nan 8.270 nan 0.000 0.438 41 A N 0.860 123.672 122.820 -0.013 0.000 2.172 41 A HA -0.098 4.222 4.320 0.000 0.000 0.216 41 A C 0.838 178.400 177.584 -0.037 0.000 1.154 41 A CA 1.028 53.053 52.037 -0.021 0.000 0.701 41 A CB -0.102 18.887 19.000 -0.019 0.000 0.789 41 A HN 0.309 nan 8.150 nan 0.000 0.465 42 N N -1.481 117.195 118.700 -0.039 0.000 2.299 42 N HA 0.379 5.119 4.740 0.000 0.000 0.246 42 N C 0.457 175.948 175.510 -0.032 0.000 1.254 42 N CA 0.562 53.584 53.050 -0.047 0.000 0.879 42 N CB 0.959 39.408 38.487 -0.064 0.000 1.214 42 N HN 0.399 nan 8.380 nan 0.000 0.510 43 G N -0.564 108.222 108.800 -0.023 0.000 2.225 43 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 43 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 43 G C -0.181 174.712 174.900 -0.011 0.000 1.060 43 G CA 0.535 45.625 45.100 -0.016 0.000 0.833 43 G HN 0.461 nan 8.290 nan 0.000 0.498 53 R N 1.600 122.132 120.500 0.052 0.000 2.127 53 R HA -0.085 4.255 4.340 0.000 0.000 0.238 53 R C 2.131 178.483 176.300 0.086 0.000 1.134 53 R CA 2.744 58.889 56.100 0.075 0.000 0.975 53 R CB -0.391 29.945 30.300 0.060 0.000 0.865 53 R HN 0.837 nan 8.270 nan 0.000 0.447 54 E N -0.173 120.065 120.200 0.063 0.000 2.072 54 E HA -0.203 4.147 4.350 0.000 0.000 0.191 54 E C 1.990 178.638 176.600 0.080 0.000 0.985 54 E CA 1.529 57.969 56.400 0.067 0.000 0.801 54 E CB -1.108 28.619 29.700 0.045 0.000 0.750 54 E HN 0.765 nan 8.360 nan 0.000 0.452 55 Q N -0.196 119.641 119.800 0.062 0.000 2.124 55 Q HA 0.289 4.629 4.340 0.000 0.000 0.202 55 Q C 2.668 178.708 176.000 0.065 0.000 0.977 55 Q CA 2.320 58.156 55.803 0.055 0.000 0.850 55 Q CB -0.870 27.889 28.738 0.035 0.000 0.901 55 Q HN 1.022 nan 8.270 nan 0.000 0.429 56 A N 0.236 123.105 122.820 0.082 0.000 1.969 56 A HA 0.040 4.360 4.320 0.000 0.000 0.218 56 A C 2.325 180.036 177.584 0.212 0.000 1.169 56 A CA 1.358 53.447 52.037 0.087 0.000 0.635 56 A CB -0.268 18.811 19.000 0.132 0.000 0.810 56 A HN 0.631 nan 8.150 nan 0.000 0.445 57 I N -0.755 119.981 120.570 0.277 0.000 2.286 57 I HA -0.180 3.990 4.170 0.000 0.000 0.245 57 I C 2.635 179.004 176.117 0.419 0.000 1.104 57 I CA 1.190 62.742 61.300 0.421 0.000 1.397 57 I CB -0.261 37.893 38.000 0.257 0.000 1.072 57 I HN 0.208 nan 8.210 nan 0.000 0.417 58 S N 0.670 116.510 115.700 0.233 0.000 2.383 58 S HA -0.232 4.238 4.470 0.000 0.000 0.229 58 S C 2.359 177.020 174.600 0.102 0.000 1.030 58 S CA 1.873 60.162 58.200 0.149 0.000 1.002 58 S CB -0.756 62.496 63.200 0.087 0.000 0.829 58 S HN 0.512 nan 8.310 nan 0.000 0.467 59 I N 0.017 120.632 120.570 0.075 0.000 2.163 59 I HA -0.094 4.076 4.170 0.000 0.000 0.240 59 I C 2.215 178.361 176.117 0.048 0.000 1.081 59 I CA 1.738 63.033 61.300 -0.009 0.000 1.353 59 I CB -1.871 36.060 38.000 -0.114 0.000 1.054 59 I HN 0.349 nan 8.210 nan 0.000 0.407 60 Y N 0.358 120.813 120.300 0.258 0.000 2.193 60 Y HA -0.249 4.301 4.550 -0.000 0.000 0.285 60 Y C 2.691 178.693 175.900 0.170 0.000 1.166 60 Y CA 2.265 60.607 58.100 0.403 0.000 1.181 60 Y CB -0.772 38.087 38.460 0.666 0.000 0.976 60 Y HN 0.395 nan 8.280 nan 0.000 0.520 61 R N 0.496 120.987 120.500 -0.015 0.000 2.091 61 R HA -0.187 4.153 4.340 0.000 0.000 0.238 61 R C 1.854 178.064 176.300 -0.150 0.000 1.136 61 R CA 1.641 57.407 56.100 -0.557 0.000 0.959 61 R CB 0.107 30.140 30.300 -0.444 0.000 0.856 61 R HN 0.136 nan 8.270 nan 0.000 0.437 62 K N -0.173 120.201 120.400 -0.044 0.000 2.067 62 K HA 0.067 4.387 4.320 0.000 0.000 0.203 62 K C 1.969 178.530 176.600 -0.064 0.000 1.048 62 K CA 1.320 57.575 56.287 -0.053 0.000 0.954 62 K CB -0.549 31.919 32.500 -0.054 0.000 0.737 62 K HN 0.211 nan 8.250 nan 0.000 0.444 63 A N 0.327 123.125 122.820 -0.035 0.000 1.929 63 A HA -0.047 4.273 4.320 0.000 0.000 0.216 63 A C 1.997 179.552 177.584 -0.048 0.000 1.176 63 A CA 1.023 52.959 52.037 -0.168 0.000 0.628 63 A CB -0.375 18.455 19.000 -0.284 0.000 0.816 63 A HN 0.257 nan 8.150 nan 0.000 0.444 64 F N -1.968 118.095 119.950 0.190 0.000 2.387 64 F HA 0.144 4.671 4.527 -0.000 0.000 0.278 64 F C 2.117 178.138 175.800 0.369 0.000 1.010 64 F CA 0.711 59.006 58.000 0.492 0.000 1.236 64 F CB -0.552 38.908 39.000 0.766 0.000 1.137 64 F HN 0.396 nan 8.300 nan 0.000 0.604 65 W N 1.606 122.877 121.300 -0.049 0.000 2.378 65 W HA -0.133 4.527 4.660 0.000 0.000 0.313 65 W C 1.987 178.341 176.519 -0.275 0.000 1.197 65 W CA 2.147 59.319 57.345 -0.289 0.000 1.304 65 W CB -0.231 28.953 29.460 -0.460 0.000 1.148 65 W HN 0.172 nan 8.180 nan 0.000 0.494 66 E N -0.100 120.059 120.200 -0.069 0.000 2.028 66 E HA -0.230 4.120 4.350 0.000 0.000 0.190 66 E C 2.166 178.629 176.600 -0.228 0.000 0.984 66 E CA 1.156 57.468 56.400 -0.147 0.000 0.800 66 E CB -0.431 29.217 29.700 -0.086 0.000 0.758 66 E HN 0.079 nan 8.360 nan 0.000 0.448 67 R N 0.081 120.421 120.500 -0.267 0.000 2.103 67 R HA -0.184 4.156 4.340 0.000 0.000 0.242 67 R C 1.011 176.949 176.300 -0.603 0.000 1.142 67 R CA 1.594 57.408 56.100 -0.475 0.000 0.960 67 R CB -0.112 29.782 30.300 -0.676 0.000 0.858 67 R HN 0.213 nan 8.270 nan 0.000 0.439 68 Y N 0.130 120.328 120.300 -0.170 0.000 2.607 68 Y HA 0.357 4.907 4.550 0.000 0.000 0.266 68 Y C -0.116 175.617 175.900 -0.279 0.000 1.178 68 Y CA -0.378 57.637 58.100 -0.143 0.000 1.226 68 Y CB 0.357 38.855 38.460 0.065 0.000 1.144 68 Y HN -0.012 nan 8.280 nan 0.000 0.528 69 R N -0.364 119.966 120.500 -0.283 0.000 3.322 69 R HA -0.261 4.079 4.340 0.000 0.000 0.253 69 R C 1.119 177.081 176.300 -0.562 0.000 0.987 69 R CA 0.451 56.317 56.100 -0.391 0.000 0.666 69 R CB -1.741 28.406 30.300 -0.255 0.000 1.072 69 R HN 0.451 nan 8.270 nan 0.000 0.447 70 A N 1.105 123.412 122.820 -0.854 0.000 2.168 70 A HA -0.150 4.170 4.320 0.000 0.000 0.215 70 A C 1.898 178.721 177.584 -1.269 0.000 1.152 70 A CA 1.299 52.764 52.037 -0.952 0.000 0.716 70 A CB -0.177 18.199 19.000 -1.040 0.000 0.794 70 A HN 0.651 nan 8.150 nan 0.000 0.465 71 D N -0.354 119.153 120.400 -1.490 0.000 2.269 71 D HA -0.120 4.520 4.640 0.000 0.000 0.208 71 D C 0.845 176.916 176.300 -0.383 0.000 0.963 71 D CA 0.560 54.053 54.000 -0.845 0.000 0.864 71 D CB -0.102 40.437 40.800 -0.436 0.000 0.936 71 D HN 0.592 nan 8.370 nan 0.000 0.505 75 E N 1.013 121.281 120.200 0.114 0.000 2.070 75 E HA -0.230 4.120 4.350 0.000 0.000 0.197 75 E C 1.522 178.303 176.600 0.301 0.000 1.004 75 E CA 1.733 58.242 56.400 0.181 0.000 0.805 75 E CB -0.060 29.798 29.700 0.263 0.000 0.744 75 E HN 0.541 nan 8.360 nan 0.000 0.451 76 A N 0.326 123.325 122.820 0.298 0.000 1.972 76 A HA -0.128 4.192 4.320 0.000 0.000 0.219 76 A C 2.356 180.100 177.584 0.267 0.000 1.169 76 A CA 1.359 53.593 52.037 0.328 0.000 0.635 76 A CB -0.463 18.658 19.000 0.201 0.000 0.810 76 A HN 0.226 nan 8.150 nan 0.000 0.446 77 V N -0.276 119.731 119.914 0.156 0.000 2.307 77 V HA -0.213 3.907 4.120 0.000 0.000 0.245 77 V C 3.032 179.215 176.094 0.148 0.000 1.045 77 V CA 1.878 64.215 62.300 0.062 0.000 1.024 77 V CB -1.222 30.569 31.823 -0.053 0.000 0.651 77 V HN 0.593 nan 8.190 nan 0.000 0.449 78 A N -0.552 122.388 122.820 0.200 0.000 1.930 78 A HA -0.151 4.169 4.320 0.000 0.000 0.217 78 A C 2.023 179.976 177.584 0.616 0.000 1.175 78 A CA 1.570 53.815 52.037 0.346 0.000 0.627 78 A CB -0.662 18.374 19.000 0.060 0.000 0.815 78 A HN 0.437 nan 8.150 nan 0.000 0.443 79 F N 0.300 120.619 119.950 0.615 0.000 2.102 79 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 79 F C 2.776 178.770 175.800 0.324 0.000 1.105 79 F CA 1.851 60.103 58.000 0.420 0.000 1.239 79 F CB -0.607 38.485 39.000 0.152 0.000 0.991 79 F HN 0.300 nan 8.300 nan 0.000 0.474 80 Q N -1.329 118.745 119.800 0.456 0.000 2.172 80 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 80 Q C 2.202 178.489 176.000 0.477 0.000 0.964 80 Q CA 1.227 57.266 55.803 0.393 0.000 0.855 80 Q CB -0.503 28.448 28.738 0.355 0.000 0.918 80 Q HN 0.396 nan 8.270 nan 0.000 0.444 81 F N 0.966 121.009 119.950 0.155 0.000 2.102 81 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 81 F C 1.893 177.905 175.800 0.353 0.000 1.105 81 F CA 1.045 59.146 58.000 0.167 0.000 1.239 81 F CB -0.625 38.400 39.000 0.042 0.000 0.991 81 F HN 0.023 nan 8.300 nan 0.000 0.474 82 F N 1.275 121.272 119.950 0.079 0.000 2.095 82 F HA -0.231 4.296 4.527 0.000 0.000 0.298 82 F C 2.346 177.995 175.800 -0.251 0.000 1.104 82 F CA 2.326 60.061 58.000 -0.441 0.000 1.232 82 F CB -0.932 37.816 39.000 -0.419 0.000 0.987 82 F HN 0.117 nan 8.300 nan 0.000 0.475 83 D N 0.070 120.522 120.400 0.087 0.000 2.116 83 D HA -0.236 4.404 4.640 0.000 0.000 0.193 83 D C 2.215 178.422 176.300 -0.154 0.000 0.998 83 D CA 1.709 55.688 54.000 -0.037 0.000 0.836 83 D CB -0.369 40.488 40.800 0.095 0.000 0.951 83 D HN 0.349 nan 8.370 nan 0.000 0.449 84 A N -0.555 122.284 122.820 0.032 0.000 1.930 84 A HA -0.154 4.166 4.320 0.000 0.000 0.217 84 A C 2.574 180.071 177.584 -0.145 0.000 1.175 84 A CA 1.412 53.499 52.037 0.083 0.000 0.627 84 A CB -0.962 18.333 19.000 0.492 0.000 0.815 84 A HN 0.506 nan 8.150 nan 0.000 0.443 85 C N -1.297 117.800 119.300 -0.337 0.000 2.432 85 C HA -0.079 4.381 4.460 0.000 0.000 0.277 85 C C 2.740 177.306 174.990 -0.706 0.000 1.249 85 C CA 1.167 59.806 59.018 -0.631 0.000 1.725 85 C CB -1.219 25.967 27.740 -0.924 0.000 2.028 85 C HN 0.463 nan 8.230 nan 0.000 0.477 86 V N 1.574 121.066 119.914 -0.704 0.000 2.427 86 V HA -0.169 3.951 4.120 0.000 0.000 0.248 86 V C 2.417 178.310 176.094 -0.335 0.000 1.051 86 V CA 2.129 64.120 62.300 -0.515 0.000 1.048 86 V CB -0.717 30.778 31.823 -0.547 0.000 0.666 86 V HN 0.556 nan 8.190 nan 0.000 0.456 87 N N -0.530 117.938 118.700 -0.387 0.000 2.171 87 N HA -0.126 4.614 4.740 0.000 0.000 0.184 87 N C 1.727 177.018 175.510 -0.365 0.000 1.021 87 N CA 1.493 54.279 53.050 -0.440 0.000 0.854 87 N CB -0.078 37.963 38.487 -0.744 0.000 0.994 87 N HN 0.564 nan 8.380 nan 0.000 0.426 88 H N -1.474 117.554 119.070 -0.069 0.000 2.885 88 H HA 0.391 4.947 4.556 0.000 0.000 0.260 88 H C 0.674 175.988 175.328 -0.024 0.000 0.985 88 H CA 0.698 56.741 56.048 -0.008 0.000 1.210 88 H CB 0.619 30.294 29.762 -0.145 0.000 1.466 88 H HN 0.257 nan 8.280 nan 0.000 0.493 89 G N 0.134 108.915 108.800 -0.031 0.000 2.674 89 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 89 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 89 G C -0.144 174.725 174.900 -0.052 0.000 1.195 89 G CA -0.431 44.657 45.100 -0.019 0.000 0.776 89 G HN 0.138 nan 8.290 nan 0.000 0.654 90 Y N 1.355 121.696 120.300 0.069 0.000 2.145 90 Y HA -0.008 4.542 4.550 0.000 0.000 0.286 90 Y C 3.025 178.967 175.900 0.070 0.000 1.145 90 Y CA 2.776 60.913 58.100 0.062 0.000 1.148 90 Y CB -0.260 38.342 38.460 0.236 0.000 0.981 90 Y HN 0.776 nan 8.280 nan 0.000 0.507 91 G N -0.612 108.367 108.800 0.299 0.000 2.422 91 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 91 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 91 G C 1.314 176.293 174.900 0.131 0.000 1.140 91 G CA 1.083 46.322 45.100 0.231 0.000 0.775 91 G HN 0.455 nan 8.290 nan 0.000 0.545 92 N N 0.839 119.580 118.700 0.068 0.000 2.106 92 N HA -0.005 4.735 4.740 0.000 0.000 0.188 92 N C 2.555 177.993 175.510 -0.121 0.000 1.029 92 N CA 0.958 53.949 53.050 -0.099 0.000 0.848 92 N CB -0.164 38.166 38.487 -0.263 0.000 1.007 92 N HN 0.325 nan 8.380 nan 0.000 0.423 93 A N 1.145 123.966 122.820 0.002 0.000 1.902 93 A HA -0.006 4.314 4.320 0.000 0.000 0.217 93 A C 2.315 180.128 177.584 0.382 0.000 1.181 93 A CA 1.679 53.841 52.037 0.209 0.000 0.623 93 A CB -0.899 18.224 19.000 0.204 0.000 0.818 93 A HN 0.348 nan 8.150 nan 0.000 0.443 94 A N -0.110 122.883 122.820 0.288 0.000 1.902 94 A HA -0.051 4.269 4.320 0.000 0.000 0.217 94 A C 1.705 179.336 177.584 0.078 0.000 1.181 94 A CA 0.959 53.087 52.037 0.152 0.000 0.623 94 A CB -0.324 18.712 19.000 0.060 0.000 0.818 94 A HN 0.584 nan 8.150 nan 0.000 0.443 98 Q N 0.078 119.865 119.800 -0.022 0.000 2.084 98 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 98 Q C 1.891 177.903 176.000 0.020 0.000 0.978 98 Q CA 2.238 58.031 55.803 -0.017 0.000 0.844 98 Q CB -0.073 28.663 28.738 -0.003 0.000 0.898 98 Q HN 0.435 nan 8.270 nan 0.000 0.426 99 R N 0.092 120.621 120.500 0.049 0.000 2.081 99 R HA -0.090 4.250 4.340 0.000 0.000 0.235 99 R C 2.270 178.606 176.300 0.060 0.000 1.131 99 R CA 1.138 57.269 56.100 0.053 0.000 0.960 99 R CB -0.322 30.015 30.300 0.062 0.000 0.856 99 R HN 0.205 nan 8.270 nan 0.000 0.436 100 A N 1.067 123.942 122.820 0.093 0.000 1.930 100 A HA -0.047 4.273 4.320 0.000 0.000 0.217 100 A C 2.199 179.816 177.584 0.056 0.000 1.175 100 A CA 1.561 53.662 52.037 0.106 0.000 0.627 100 A CB -0.366 18.760 19.000 0.211 0.000 0.815 100 A HN 0.379 nan 8.150 nan 0.000 0.443 101 A N -1.693 121.141 122.820 0.023 0.000 2.206 101 A HA 0.398 4.718 4.320 0.000 0.000 0.211 101 A C 1.754 179.337 177.584 -0.002 0.000 1.158 101 A CA 1.202 53.234 52.037 -0.008 0.000 0.761 101 A CB -0.962 18.008 19.000 -0.049 0.000 0.801 101 A HN 1.901 nan 8.150 nan 0.000 0.473 102 G N -1.001 107.806 108.800 0.011 0.000 2.160 102 G HA2 -0.085 3.875 3.960 0.000 0.000 0.244 102 G HA3 -0.085 3.875 3.960 0.000 0.000 0.244 102 G C 0.254 175.157 174.900 0.005 0.000 1.022 102 G CA 0.663 45.770 45.100 0.011 0.000 0.741 102 G HN 1.790 nan 8.290 nan 0.000 0.508 103 V N -3.578 116.337 119.914 0.001 0.000 2.919 103 V HA 0.933 5.053 4.120 0.000 0.000 0.316 103 V C -2.159 173.939 176.094 0.007 0.000 1.077 103 V CA -3.023 59.276 62.300 -0.001 0.000 0.977 103 V CB 1.835 33.650 31.823 -0.013 0.000 1.039 103 V HN 0.017 nan 8.190 nan 0.000 0.441 104 P HA 0.131 nan 4.420 nan 0.000 0.262 104 P C -0.793 176.521 177.300 0.023 0.000 1.182 104 P CA 0.356 63.466 63.100 0.017 0.000 0.761 104 P CB 0.099 31.808 31.700 0.014 0.000 0.795 105 D N 2.163 122.583 120.400 0.033 0.000 2.713 105 D HA -0.018 4.622 4.640 0.000 0.000 0.229 105 D C 0.073 176.405 176.300 0.053 0.000 1.136 105 D CA -0.327 53.699 54.000 0.044 0.000 1.010 105 D CB -0.357 40.474 40.800 0.051 0.000 1.084 105 D HN 0.296 nan 8.370 nan 0.000 0.495 106 D N -0.275 120.155 120.400 0.050 0.000 2.339 106 D HA 0.106 4.746 4.640 0.000 0.000 0.217 106 D C 1.609 177.955 176.300 0.077 0.000 1.050 106 D CA 0.141 54.174 54.000 0.055 0.000 0.856 106 D CB -0.106 40.718 40.800 0.039 0.000 0.922 106 D HN 0.423 nan 8.370 nan 0.000 0.518 107 G N -0.477 108.383 108.800 0.100 0.000 2.179 107 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 107 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 107 G C 0.041 175.063 174.900 0.203 0.000 0.977 107 G CA 0.306 45.504 45.100 0.163 0.000 0.641 107 G HN 0.401 nan 8.290 nan 0.000 0.533 108 V N 1.874 121.860 119.914 0.120 0.000 2.357 108 V HA 0.519 4.639 4.120 0.000 0.000 0.284 108 V C 0.584 176.718 176.094 0.067 0.000 1.018 108 V CA -0.641 61.709 62.300 0.083 0.000 0.841 108 V CB 1.593 33.432 31.823 0.026 0.000 0.991 108 V HN 0.288 nan 8.190 nan 0.000 0.437 109 I N 5.281 125.909 120.570 0.096 0.000 2.256 109 I HA 0.474 4.644 4.170 0.000 0.000 0.294 109 I C 1.025 177.124 176.117 -0.029 0.000 1.127 109 I CA 0.360 61.682 61.300 0.036 0.000 1.247 109 I CB 0.585 38.635 38.000 0.083 0.000 1.460 109 I HN 0.744 nan 8.210 nan 0.000 0.511 110 G N 2.982 111.758 108.800 -0.040 0.000 3.119 110 G HA2 0.548 4.508 3.960 0.000 0.000 0.206 110 G HA3 0.548 4.508 3.960 0.000 0.000 0.206 110 G C 0.864 175.728 174.900 -0.060 0.000 1.313 110 G CA 0.159 45.226 45.100 -0.054 0.000 1.010 110 G HN 0.498 nan 8.290 nan 0.000 0.578 111 A N -1.162 121.625 122.820 -0.055 0.000 1.883 111 A HA 0.015 4.335 4.320 0.000 0.000 0.217 111 A C 2.540 180.095 177.584 -0.049 0.000 1.186 111 A CA 2.258 54.263 52.037 -0.054 0.000 0.624 111 A CB -0.891 18.082 19.000 -0.045 0.000 0.822 111 A HN 0.565 nan 8.150 nan 0.000 0.444 112 V N -0.062 119.828 119.914 -0.040 0.000 2.255 112 V HA -0.272 3.848 4.120 0.000 0.000 0.247 112 V C 2.838 178.907 176.094 -0.043 0.000 1.051 112 V CA 2.487 64.766 62.300 -0.035 0.000 1.018 112 V CB -0.940 30.868 31.823 -0.025 0.000 0.641 112 V HN 0.581 nan 8.190 nan 0.000 0.445 113 S N -0.087 115.583 115.700 -0.049 0.000 2.359 113 S HA -0.152 4.318 4.470 0.000 0.000 0.224 113 S C 1.889 176.436 174.600 -0.088 0.000 1.035 113 S CA 1.679 59.839 58.200 -0.066 0.000 1.018 113 S CB -0.402 62.756 63.200 -0.070 0.000 0.876 113 S HN 0.462 nan 8.310 nan 0.000 0.448 114 L N 1.165 122.333 121.223 -0.092 0.000 2.093 114 L HA -0.099 4.241 4.340 0.000 0.000 0.208 114 L C 2.543 179.363 176.870 -0.084 0.000 1.085 114 L CA 1.190 55.965 54.840 -0.107 0.000 0.755 114 L CB -0.427 41.566 42.059 -0.110 0.000 0.904 114 L HN 0.270 nan 8.230 nan 0.000 0.435 115 K N 0.452 120.813 120.400 -0.065 0.000 2.032 115 K HA -0.222 4.098 4.320 0.000 0.000 0.209 115 K C 2.156 178.728 176.600 -0.047 0.000 1.048 115 K CA 1.547 57.804 56.287 -0.050 0.000 0.927 115 K CB -0.120 32.356 32.500 -0.040 0.000 0.712 115 K HN 0.271 nan 8.250 nan 0.000 0.441 116 A N 1.216 124.008 122.820 -0.048 0.000 1.877 116 A HA -0.140 4.180 4.320 0.000 0.000 0.216 116 A C 2.106 179.659 177.584 -0.051 0.000 1.186 116 A CA 1.539 53.551 52.037 -0.042 0.000 0.620 116 A CB -0.606 18.371 19.000 -0.038 0.000 0.822 116 A HN 0.361 nan 8.150 nan 0.000 0.443 117 I N -0.060 120.464 120.570 -0.075 0.000 2.194 117 I HA -0.317 3.853 4.170 0.000 0.000 0.246 117 I C 1.891 177.966 176.117 -0.069 0.000 1.093 117 I CA 1.873 63.117 61.300 -0.093 0.000 1.355 117 I CB -0.400 37.514 38.000 -0.145 0.000 1.046 117 I HN 0.416 nan 8.210 nan 0.000 0.413 118 N N -0.535 118.127 118.700 -0.063 0.000 2.412 118 N HA -0.073 4.667 4.740 0.000 0.000 0.184 118 N C 1.639 177.131 175.510 -0.031 0.000 1.101 118 N CA 0.778 53.800 53.050 -0.047 0.000 0.881 118 N CB 0.178 38.634 38.487 -0.051 0.000 0.969 118 N HN 0.307 nan 8.380 nan 0.000 0.459 119 S N -0.482 115.201 115.700 -0.029 0.000 2.524 119 S HA 0.150 4.620 4.470 0.000 0.000 0.216 119 S C 0.390 174.983 174.600 -0.011 0.000 0.987 119 S CA -0.078 58.111 58.200 -0.019 0.000 0.909 119 S CB 0.160 63.349 63.200 -0.018 0.000 0.781 119 S HN -0.041 nan 8.310 nan 0.000 0.521 120 L N 2.622 123.838 121.223 -0.012 0.000 2.357 120 L HA 0.590 4.930 4.340 0.000 0.000 0.273 120 L C -2.433 174.438 176.870 0.003 0.000 1.080 120 L CA -2.307 52.531 54.840 -0.003 0.000 0.803 120 L CB 0.005 42.062 42.059 -0.004 0.000 1.174 120 L HN -0.020 nan 8.230 nan 0.000 0.443 121 P HA 0.044 nan 4.420 nan 0.000 0.265 121 P C 0.502 177.815 177.300 0.022 0.000 1.193 121 P CA 0.003 63.113 63.100 0.015 0.000 0.765 121 P CB 0.597 32.307 31.700 0.017 0.000 0.823 122 E N 2.422 122.638 120.200 0.027 0.000 2.051 122 E HA -0.263 4.087 4.350 0.000 0.000 0.192 122 E C 1.292 177.925 176.600 0.054 0.000 0.991 122 E CA 1.277 57.699 56.400 0.037 0.000 0.799 122 E CB -0.062 29.665 29.700 0.046 0.000 0.748 122 E HN 0.342 nan 8.360 nan 0.000 0.449 123 N N 0.918 119.653 118.700 0.058 0.000 2.223 123 N HA -0.130 4.610 4.740 0.000 0.000 0.185 123 N C 1.167 176.717 175.510 0.066 0.000 1.016 123 N CA 1.198 54.291 53.050 0.071 0.000 0.863 123 N CB -0.217 38.305 38.487 0.059 0.000 0.983 123 N HN 0.211 nan 8.380 nan 0.000 0.429 124 D N 0.086 120.516 120.400 0.049 0.000 2.117 124 D HA -0.104 4.536 4.640 0.000 0.000 0.198 124 D C 1.956 178.292 176.300 0.060 0.000 0.982 124 D CA 0.402 54.430 54.000 0.047 0.000 0.828 124 D CB -0.303 40.517 40.800 0.033 0.000 0.967 124 D HN 0.145 nan 8.370 nan 0.000 0.464 125 L N 0.534 121.790 121.223 0.054 0.000 2.056 125 L HA -0.067 4.273 4.340 0.000 0.000 0.207 125 L C 2.091 179.029 176.870 0.114 0.000 1.078 125 L CA 1.364 56.240 54.840 0.060 0.000 0.749 125 L CB -0.574 41.495 42.059 0.017 0.000 0.901 125 L HN 0.014 nan 8.230 nan 0.000 0.433 126 L N -1.410 119.882 121.223 0.115 0.000 2.046 126 L HA -0.218 4.122 4.340 0.000 0.000 0.208 126 L C 2.495 179.476 176.870 0.185 0.000 1.077 126 L CA 0.888 55.832 54.840 0.173 0.000 0.747 126 L CB -0.642 41.503 42.059 0.143 0.000 0.896 126 L HN 0.331 nan 8.230 nan 0.000 0.432 127 L N 0.082 121.381 121.223 0.127 0.000 2.012 127 L HA -0.226 4.114 4.340 0.000 0.000 0.210 127 L C 2.715 179.647 176.870 0.102 0.000 1.073 127 L CA 1.833 56.732 54.840 0.099 0.000 0.748 127 L CB -0.536 41.566 42.059 0.072 0.000 0.891 127 L HN 0.100 nan 8.230 nan 0.000 0.431 128 R N -2.097 118.471 120.500 0.113 0.000 2.092 128 R HA -0.179 4.161 4.340 0.000 0.000 0.231 128 R C 2.217 178.606 176.300 0.147 0.000 1.119 128 R CA 1.578 57.742 56.100 0.108 0.000 0.970 128 R CB -0.555 29.802 30.300 0.096 0.000 0.864 128 R HN 0.332 nan 8.270 nan 0.000 0.440 129 F N 2.222 122.197 119.950 0.041 0.000 2.134 129 F HA -0.167 4.361 4.527 0.000 0.000 0.299 129 F C 1.812 177.655 175.800 0.072 0.000 1.097 129 F CA 1.420 59.451 58.000 0.052 0.000 1.264 129 F CB -0.230 38.803 39.000 0.055 0.000 1.001 129 F HN -0.023 nan 8.300 nan 0.000 0.479 130 N N 0.680 119.397 118.700 0.029 0.000 2.166 130 N HA -0.167 4.573 4.740 0.000 0.000 0.186 130 N C 2.053 177.538 175.510 -0.042 0.000 1.019 130 N CA 1.332 54.343 53.050 -0.064 0.000 0.856 130 N CB -0.585 37.907 38.487 0.009 0.000 0.993 130 N HN 0.417 nan 8.380 nan 0.000 0.426 131 A N 2.023 124.847 122.820 0.006 0.000 1.883 131 A HA -0.156 4.164 4.320 0.000 0.000 0.217 131 A C 2.092 179.687 177.584 0.018 0.000 1.186 131 A CA 1.254 53.305 52.037 0.024 0.000 0.624 131 A CB -0.333 18.689 19.000 0.037 0.000 0.822 131 A HN 0.164 nan 8.150 nan 0.000 0.444 132 E N -0.493 119.697 120.200 -0.016 0.000 2.085 132 E HA -0.221 4.129 4.350 0.000 0.000 0.194 132 E C 2.162 178.740 176.600 -0.036 0.000 0.994 132 E CA 1.403 57.790 56.400 -0.021 0.000 0.801 132 E CB -0.366 29.312 29.700 -0.037 0.000 0.743 132 E HN 0.686 nan 8.360 nan 0.000 0.453 133 R N 0.565 120.970 120.500 -0.158 0.000 2.081 133 R HA -0.068 4.272 4.340 0.000 0.000 0.235 133 R C 2.604 179.061 176.300 0.263 0.000 1.131 133 R CA 0.847 56.907 56.100 -0.067 0.000 0.960 133 R CB -0.275 29.925 30.300 -0.165 0.000 0.856 133 R HN 0.109 nan 8.270 nan 0.000 0.436 134 L N -0.187 121.188 121.223 0.253 0.000 2.017 134 L HA -0.185 4.155 4.340 0.000 0.000 0.208 134 L C 2.368 179.356 176.870 0.197 0.000 1.073 134 L CA 1.072 56.106 54.840 0.324 0.000 0.745 134 L CB -0.293 41.882 42.059 0.193 0.000 0.894 134 L HN 0.109 nan 8.230 nan 0.000 0.432 135 V N -0.607 119.384 119.914 0.129 0.000 2.343 135 V HA -0.336 3.784 4.120 0.000 0.000 0.247 135 V C 2.139 178.287 176.094 0.090 0.000 1.051 135 V CA 2.093 64.443 62.300 0.083 0.000 1.036 135 V CB -0.482 31.383 31.823 0.070 0.000 0.654 135 V HN 0.411 nan 8.190 nan 0.000 0.451 136 F N -0.492 119.447 119.950 -0.019 0.000 2.128 136 F HA -0.177 4.350 4.527 0.000 0.000 0.295 136 F C 2.231 178.007 175.800 -0.041 0.000 1.100 136 F CA 1.842 59.811 58.000 -0.051 0.000 1.260 136 F CB -0.448 38.482 39.000 -0.117 0.000 1.009 136 F HN 0.216 nan 8.300 nan 0.000 0.476 137 Y N 1.276 121.594 120.300 0.030 0.000 2.263 137 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 137 Y C 2.773 178.623 175.900 -0.084 0.000 1.130 137 Y CA 1.897 59.915 58.100 -0.137 0.000 1.179 137 Y CB -0.892 37.307 38.460 -0.436 0.000 0.998 137 Y HN 0.215 nan 8.280 nan 0.000 0.532 138 T N -1.838 112.708 114.554 -0.014 0.000 3.035 138 T HA -0.134 4.216 4.350 0.000 0.000 0.268 138 T C 1.460 176.127 174.700 -0.055 0.000 1.109 138 T CA 1.152 63.207 62.100 -0.075 0.000 1.119 138 T CB -0.422 68.315 68.868 -0.218 0.000 0.900 138 T HN 0.531 nan 8.240 nan 0.000 0.503 139 K N 0.675 120.990 120.400 -0.141 0.000 2.487 139 K HA 0.285 4.605 4.320 0.000 0.000 0.192 139 K C 1.930 178.404 176.600 -0.210 0.000 1.027 139 K CA 0.160 56.353 56.287 -0.157 0.000 1.054 139 K CB -0.266 32.135 32.500 -0.166 0.000 0.824 139 K HN 0.297 nan 8.250 nan 0.000 0.510 140 L N 0.612 121.660 121.223 -0.291 0.000 2.102 140 L HA 0.097 4.437 4.340 0.000 0.000 0.202 140 L C 1.334 178.040 176.870 -0.273 0.000 1.076 140 L CA 1.021 55.660 54.840 -0.336 0.000 0.761 140 L CB 0.004 41.798 42.059 -0.441 0.000 0.921 140 L HN 0.464 nan 8.230 nan 0.000 0.444 141 G N -2.047 106.570 108.800 -0.304 0.000 2.976 141 G HA2 0.335 4.295 3.960 0.000 0.000 0.276 141 G HA3 0.335 4.295 3.960 0.000 0.000 0.276 141 G C -1.296 173.486 174.900 -0.197 0.000 1.207 141 G CA -0.108 44.829 45.100 -0.271 0.000 0.803 141 G HN -0.178 nan 8.290 nan 0.000 0.572 142 T N -0.628 113.785 114.554 -0.235 0.000 2.925 142 T HA 0.715 5.065 4.350 0.000 0.000 0.285 142 T C -1.183 173.363 174.700 -0.257 0.000 1.021 142 T CA -0.394 61.651 62.100 -0.091 0.000 1.042 142 T CB 0.643 69.478 68.868 -0.055 0.000 1.037 142 T HN 0.170 nan 8.240 nan 0.000 0.481 148 K N 0.896 121.533 120.400 0.395 0.000 2.057 148 K HA 0.316 4.636 4.320 0.000 0.000 0.206 148 K C 2.652 179.416 176.600 0.273 0.000 1.050 148 K CA 2.033 58.515 56.287 0.325 0.000 0.935 148 K CB -1.248 31.375 32.500 0.205 0.000 0.715 148 K HN 0.789 nan 8.250 nan 0.000 0.439 149 G N -0.662 108.281 108.800 0.238 0.000 2.421 149 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 149 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 149 G C 1.607 176.635 174.900 0.213 0.000 1.171 149 G CA 0.962 46.169 45.100 0.179 0.000 0.775 149 G HN 0.740 nan 8.290 nan 0.000 0.543 150 W N 0.917 122.295 121.300 0.130 0.000 2.302 150 W HA -0.210 4.450 4.660 -0.000 0.000 0.320 150 W C 2.659 179.254 176.519 0.126 0.000 1.241 150 W CA 2.331 59.751 57.345 0.125 0.000 1.264 150 W CB -0.414 29.177 29.460 0.219 0.000 1.154 150 W HN 0.053 nan 8.180 nan 0.000 0.483 151 V N 0.787 121.053 119.914 0.587 0.000 2.343 151 V HA -0.311 3.809 4.120 0.000 0.000 0.247 151 V C 2.362 178.511 176.094 0.091 0.000 1.051 151 V CA 2.303 64.819 62.300 0.360 0.000 1.036 151 V CB -0.861 31.125 31.823 0.271 0.000 0.654 151 V HN 0.182 nan 8.190 nan 0.000 0.451 152 R N -0.447 120.107 120.500 0.091 0.000 2.081 152 R HA -0.170 4.170 4.340 0.000 0.000 0.235 152 R C 2.546 178.825 176.300 -0.034 0.000 1.131 152 R CA 1.799 57.917 56.100 0.031 0.000 0.960 152 R CB -0.345 29.983 30.300 0.048 0.000 0.856 152 R HN 0.410 nan 8.270 nan 0.000 0.436 153 R N 0.332 120.780 120.500 -0.086 0.000 2.073 153 R HA -0.063 4.277 4.340 0.000 0.000 0.229 153 R C 1.948 178.115 176.300 -0.221 0.000 1.120 153 R CA 1.092 57.100 56.100 -0.154 0.000 0.967 153 R CB 0.038 30.217 30.300 -0.201 0.000 0.862 153 R HN 0.044 nan 8.270 nan 0.000 0.436 154 V N 1.046 120.748 119.914 -0.353 0.000 2.667 154 V HA -0.122 3.998 4.120 0.000 0.000 0.252 154 V C 2.361 178.357 176.094 -0.164 0.000 1.065 154 V CA 1.535 63.614 62.300 -0.368 0.000 1.083 154 V CB -0.329 31.074 31.823 -0.700 0.000 0.692 154 V HN 0.497 nan 8.190 nan 0.000 0.468 155 A N -0.545 122.215 122.820 -0.100 0.000 1.908 155 A HA -0.305 4.015 4.320 0.000 0.000 0.218 155 A C 2.200 179.768 177.584 -0.027 0.000 1.181 155 A CA 2.020 54.034 52.037 -0.038 0.000 0.627 155 A CB -0.453 18.538 19.000 -0.014 0.000 0.818 155 A HN 0.594 nan 8.150 nan 0.000 0.445 156 Q N -0.588 119.189 119.800 -0.038 0.000 2.084 156 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 156 Q C 1.880 177.888 176.000 0.012 0.000 0.978 156 Q CA 1.375 57.172 55.803 -0.010 0.000 0.844 156 Q CB -0.273 28.450 28.738 -0.025 0.000 0.898 156 Q HN 0.651 nan 8.270 nan 0.000 0.426 157 N N 0.805 119.485 118.700 -0.033 0.000 2.091 157 N HA -0.178 4.562 4.740 0.000 0.000 0.193 157 N C 1.791 177.331 175.510 0.051 0.000 1.021 157 N CA 1.140 54.185 53.050 -0.009 0.000 0.862 157 N CB -0.367 38.089 38.487 -0.052 0.000 1.018 157 N HN 0.225 nan 8.380 nan 0.000 0.429 158 L N 0.361 121.600 121.223 0.026 0.000 2.027 158 L HA -0.061 4.279 4.340 0.000 0.000 0.206 158 L C 2.196 179.098 176.870 0.053 0.000 1.074 158 L CA 0.823 55.687 54.840 0.040 0.000 0.745 158 L CB -0.413 41.658 42.059 0.020 0.000 0.898 158 L HN 0.094 nan 8.230 nan 0.000 0.433 159 I N -0.971 119.627 120.570 0.047 0.000 2.163 159 I HA -0.375 3.795 4.170 0.000 0.000 0.243 159 I C 2.744 178.895 176.117 0.058 0.000 1.085 159 I CA 1.364 62.689 61.300 0.042 0.000 1.347 159 I CB -0.598 37.422 38.000 0.033 0.000 1.044 159 I HN 0.378 nan 8.210 nan 0.000 0.408 160 H N 1.298 120.368 119.070 -0.001 0.000 2.290 160 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 160 H C 2.217 177.553 175.328 0.013 0.000 1.087 160 H CA 2.076 58.125 56.048 0.003 0.000 1.291 160 H CB 0.117 29.878 29.762 -0.000 0.000 1.369 160 H HN 0.354 nan 8.280 nan 0.000 0.492 161 A N 0.774 123.701 122.820 0.178 0.000 2.019 161 A HA -0.067 4.253 4.320 0.000 0.000 0.219 161 A C 1.761 179.374 177.584 0.049 0.000 1.164 161 A CA 0.964 53.073 52.037 0.120 0.000 0.644 161 A CB -0.430 18.644 19.000 0.123 0.000 0.805 161 A HN 0.574 nan 8.150 nan 0.000 0.449 162 S N 0.000 115.718 115.700 0.030 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.207 58.200 0.012 0.000 1.107 162 S CB 0.000 63.209 63.200 0.016 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517