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 2g2s_1_B DATA FIRST_RESID 67 DATA SEQUENCE GVQCFSRYPD HMKQHDFFKS AMPEGYVQER TISFKDDGNY KTRAEVKFEG DATA SEQUENCE DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYITADK QKNGIKANFK DATA SEQUENCE IRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQSA LSKDPNEKRD DATA SEQUENCE HMVLLEFVTA AGIT 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 67 G C 0.000 174.976 174.900 0.127 0.000 0.946 67 G CA 0.000 45.173 45.100 0.122 0.000 0.502 68 V N -0.903 119.074 119.914 0.105 0.000 2.405 68 V HA 0.497 4.617 4.120 -0.000 0.000 0.253 68 V C 0.760 176.908 176.094 0.091 0.000 0.963 68 V CA -0.313 62.077 62.300 0.150 0.000 1.003 68 V CB 0.346 32.319 31.823 0.250 0.000 1.251 68 V HN 0.206 nan 8.190 nan 0.000 0.520 69 Q N 0.611 120.343 119.800 -0.114 0.000 2.488 69 Q HA -0.066 4.274 4.340 -0.000 0.000 0.211 69 Q C 2.051 177.751 176.000 -0.499 0.000 0.967 69 Q CA 1.470 56.974 55.803 -0.499 0.000 0.926 69 Q CB -0.022 28.050 28.738 -1.110 0.000 0.992 69 Q HN 1.102 nan 8.270 nan 0.000 0.506 70 C N -1.366 117.828 119.300 -0.176 0.000 2.422 70 C HA -0.034 4.426 4.460 -0.000 0.000 0.286 70 C C 1.623 176.435 174.990 -0.296 0.000 1.412 70 C CA -0.177 58.769 59.018 -0.120 0.000 1.786 70 C CB -1.364 26.287 27.740 -0.149 0.000 1.835 70 C HN 0.265 nan 8.230 nan 0.000 0.533 71 F N 1.999 121.949 119.950 -0.001 0.000 2.765 71 F HA 0.223 4.749 4.527 -0.002 0.000 0.302 71 F C 1.544 177.353 175.800 0.015 0.000 1.111 71 F CA -0.055 57.949 58.000 0.006 0.000 1.359 71 F CB -0.467 38.513 39.000 -0.034 0.000 1.097 71 F HN 0.022 nan 8.300 nan 0.000 0.577 72 S N 1.033 116.812 115.700 0.131 0.000 2.560 72 S HA 0.057 4.527 4.470 -0.000 0.000 0.284 72 S C 0.549 175.254 174.600 0.175 0.000 1.327 72 S CA -0.522 57.745 58.200 0.110 0.000 1.055 72 S CB 0.487 63.748 63.200 0.102 0.000 0.868 72 S HN 0.266 nan 8.310 nan 0.000 0.506 73 R N 2.188 122.740 120.500 0.087 0.000 2.242 73 R HA 0.152 4.492 4.340 -0.000 0.000 0.334 73 R C -1.480 174.825 176.300 0.008 0.000 1.071 73 R CA -0.178 55.974 56.100 0.088 0.000 0.922 73 R CB 0.094 30.427 30.300 0.055 0.000 1.023 73 R HN 0.563 nan 8.270 nan 0.000 0.458 74 Y N 6.435 126.734 120.300 -0.002 0.000 2.383 74 Y HA 0.263 4.813 4.550 -0.000 0.000 0.344 74 Y C -1.705 174.151 175.900 -0.072 0.000 0.986 74 Y CA -2.275 55.797 58.100 -0.046 0.000 1.175 74 Y CB 1.115 39.552 38.460 -0.038 0.000 1.152 74 Y HN 0.586 nan 8.280 nan 0.000 0.511 75 P HA -0.089 nan 4.420 nan 0.000 0.266 75 P C 0.535 177.806 177.300 -0.049 0.000 1.193 75 P CA 0.330 63.397 63.100 -0.057 0.000 0.770 75 P CB 0.837 32.444 31.700 -0.154 0.000 0.836 76 D N 1.499 121.919 120.400 0.033 0.000 2.149 76 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 76 D C 1.513 177.837 176.300 0.040 0.000 1.001 76 D CA 1.475 55.503 54.000 0.046 0.000 0.849 76 D CB -0.221 40.622 40.800 0.072 0.000 0.939 76 D HN 0.585 nan 8.370 nan 0.000 0.449 77 H N -0.766 118.329 119.070 0.042 0.000 2.559 77 H HA 0.024 4.580 4.556 0.000 0.000 0.273 77 H C 1.218 176.597 175.328 0.085 0.000 1.000 77 H CA 0.615 56.691 56.048 0.046 0.000 1.195 77 H CB -0.276 29.506 29.762 0.034 0.000 1.368 77 H HN 0.333 nan 8.280 nan 0.000 0.592 78 M N 0.251 119.669 119.600 -0.305 0.000 2.346 78 M HA 0.145 4.625 4.480 -0.000 0.000 0.280 78 M C 1.464 177.808 176.300 0.073 0.000 1.075 78 M CA -0.079 55.181 55.300 -0.067 0.000 0.989 78 M CB 0.668 33.138 32.600 -0.218 0.000 1.447 78 M HN 0.020 nan 8.290 nan 0.000 0.511 79 K N 1.132 121.525 120.400 -0.011 0.000 2.280 79 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 79 K C 1.930 178.422 176.600 -0.180 0.000 1.047 79 K CA 0.928 57.178 56.287 -0.062 0.000 0.942 79 K CB 0.046 32.520 32.500 -0.043 0.000 0.739 79 K HN 0.440 nan 8.250 nan 0.000 0.457 80 Q N 0.147 119.805 119.800 -0.237 0.000 2.515 80 Q HA -0.138 4.202 4.340 -0.000 0.000 0.212 80 Q C 0.337 176.006 176.000 -0.551 0.000 0.970 80 Q CA 1.264 56.843 55.803 -0.373 0.000 0.941 80 Q CB 0.011 28.516 28.738 -0.389 0.000 0.998 80 Q HN 0.494 nan 8.270 nan 0.000 0.518 81 H N 0.162 119.137 119.070 -0.159 0.000 2.542 81 H HA 0.191 4.747 4.556 -0.000 0.000 0.283 81 H C -0.494 174.648 175.328 -0.310 0.000 1.059 81 H CA -0.228 55.714 56.048 -0.177 0.000 1.162 81 H CB 0.641 30.259 29.762 -0.239 0.000 1.539 81 H HN 0.222 nan 8.280 nan 0.000 0.543 82 D N 0.985 121.093 120.400 -0.488 0.000 2.494 82 D HA -0.048 4.592 4.640 -0.000 0.000 0.217 82 D C 1.078 177.163 176.300 -0.359 0.000 1.153 82 D CA -0.524 52.995 54.000 -0.800 0.000 0.954 82 D CB -0.373 39.797 40.800 -1.051 0.000 1.034 82 D HN 0.059 nan 8.370 nan 0.000 0.518 83 F N 3.359 123.057 119.950 -0.421 0.000 2.095 83 F HA -0.208 4.320 4.527 0.001 0.000 0.298 83 F C 1.209 176.806 175.800 -0.338 0.000 1.104 83 F CA 1.571 59.319 58.000 -0.418 0.000 1.232 83 F CB -0.261 38.388 39.000 -0.587 0.000 0.987 83 F HN 0.233 nan 8.300 nan 0.000 0.475 84 F N 1.028 120.845 119.950 -0.222 0.000 2.069 84 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 84 F C 2.402 178.112 175.800 -0.150 0.000 1.113 84 F CA 1.879 59.755 58.000 -0.207 0.000 1.214 84 F CB -1.101 37.907 39.000 0.012 0.000 0.978 84 F HN -0.129 nan 8.300 nan 0.000 0.474 85 K N 0.192 120.600 120.400 0.013 0.000 2.148 85 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 85 K C 2.273 178.805 176.600 -0.114 0.000 1.050 85 K CA 1.443 57.705 56.287 -0.042 0.000 0.942 85 K CB -0.435 32.025 32.500 -0.068 0.000 0.724 85 K HN 0.330 nan 8.250 nan 0.000 0.446 86 S N 0.905 116.473 115.700 -0.221 0.000 2.423 86 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 86 S C 2.066 176.526 174.600 -0.233 0.000 1.014 86 S CA 0.910 58.975 58.200 -0.225 0.000 0.965 86 S CB -0.098 62.950 63.200 -0.253 0.000 0.785 86 S HN 0.265 nan 8.310 nan 0.000 0.495 87 A N 1.054 123.679 122.820 -0.324 0.000 2.208 87 A HA 0.401 4.721 4.320 -0.000 0.000 0.209 87 A C 0.980 178.530 177.584 -0.058 0.000 1.161 87 A CA 0.115 52.021 52.037 -0.218 0.000 0.782 87 A CB -0.343 18.498 19.000 -0.265 0.000 0.816 87 A HN 0.500 nan 8.150 nan 0.000 0.477 88 M N 0.124 119.711 119.600 -0.021 0.000 2.288 88 M HA 0.231 4.711 4.480 -0.000 0.000 0.334 88 M C -1.613 174.692 176.300 0.009 0.000 1.150 88 M CA -2.193 53.146 55.300 0.065 0.000 1.118 88 M CB 0.188 32.901 32.600 0.188 0.000 1.501 88 M HN -0.006 nan 8.290 nan 0.000 0.462 89 P HA 0.074 nan 4.420 nan 0.000 0.251 89 P C 0.408 177.781 177.300 0.122 0.000 1.223 89 P CA 0.709 63.892 63.100 0.140 0.000 0.796 89 P CB 0.359 32.052 31.700 -0.012 0.000 1.068 90 E N 0.546 120.774 120.200 0.046 0.000 2.153 90 E HA 0.166 4.516 4.350 -0.000 0.000 0.194 90 E C 1.380 177.988 176.600 0.013 0.000 0.988 90 E CA 1.274 57.691 56.400 0.029 0.000 0.811 90 E CB -0.663 29.047 29.700 0.017 0.000 0.746 90 E HN 0.363 nan 8.360 nan 0.000 0.466 91 G N -0.680 108.119 108.800 -0.001 0.000 2.582 91 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.222 91 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.222 91 G C -1.162 173.748 174.900 0.018 0.000 1.311 91 G CA -0.536 44.514 45.100 -0.084 0.000 0.915 91 G HN 0.262 nan 8.290 nan 0.000 0.528 92 Y N -2.976 117.362 120.300 0.062 0.000 2.588 92 Y HA 0.756 5.307 4.550 0.001 0.000 0.343 92 Y C -0.118 175.855 175.900 0.122 0.000 1.065 92 Y CA -1.618 56.559 58.100 0.129 0.000 1.038 92 Y CB 1.121 39.732 38.460 0.251 0.000 1.297 92 Y HN 0.733 nan 8.280 nan 0.000 0.467 93 V N 2.751 122.870 119.914 0.342 0.000 2.432 93 V HA 0.335 4.454 4.120 -0.000 0.000 0.275 93 V C -0.388 175.908 176.094 0.336 0.000 1.043 93 V CA -0.442 62.007 62.300 0.249 0.000 0.925 93 V CB 1.110 33.025 31.823 0.152 0.000 0.985 93 V HN 0.843 nan 8.190 nan 0.000 0.466 94 Q N 3.834 123.819 119.800 0.308 0.000 2.333 94 Q HA 0.498 4.838 4.340 -0.000 0.000 0.268 94 Q C -0.917 175.177 176.000 0.156 0.000 1.007 94 Q CA -0.483 55.479 55.803 0.266 0.000 0.810 94 Q CB 1.570 30.526 28.738 0.362 0.000 1.264 94 Q HN 0.818 nan 8.270 nan 0.000 0.452 95 E N 3.251 123.508 120.200 0.095 0.000 2.238 95 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 95 E C -1.018 175.599 176.600 0.029 0.000 0.887 95 E CA -0.845 55.590 56.400 0.060 0.000 0.769 95 E CB 2.158 31.877 29.700 0.032 0.000 1.187 95 E HN 0.426 nan 8.360 nan 0.000 0.416 96 R N 0.858 121.385 120.500 0.044 0.000 2.771 96 R HA 0.505 4.845 4.340 -0.000 0.000 0.274 96 R C -1.072 175.245 176.300 0.028 0.000 0.987 96 R CA -0.857 55.255 56.100 0.020 0.000 0.908 96 R CB 2.428 32.755 30.300 0.046 0.000 1.213 96 R HN 0.397 nan 8.270 nan 0.000 0.468 97 T N 2.629 117.192 114.554 0.016 0.000 2.770 97 T HA 0.488 4.837 4.350 -0.000 0.000 0.283 97 T C -0.002 174.617 174.700 -0.135 0.000 0.988 97 T CA -0.463 61.641 62.100 0.007 0.000 0.957 97 T CB 0.712 69.617 68.868 0.061 0.000 0.930 97 T HN 0.307 nan 8.240 nan 0.000 0.443 98 I N 2.846 123.291 120.570 -0.209 0.000 2.354 98 I HA 0.296 4.465 4.170 -0.000 0.000 0.286 98 I C 0.110 175.937 176.117 -0.484 0.000 1.007 98 I CA -0.535 60.445 61.300 -0.534 0.000 1.167 98 I CB 1.337 38.948 38.000 -0.647 0.000 1.320 98 I HN 0.485 nan 8.210 nan 0.000 0.458 99 S N 6.442 121.856 115.700 -0.476 0.000 2.423 99 S HA 0.479 4.949 4.470 -0.000 0.000 0.317 99 S C -0.385 173.983 174.600 -0.388 0.000 1.065 99 S CA -0.487 57.523 58.200 -0.316 0.000 1.111 99 S CB 0.145 63.226 63.200 -0.198 0.000 0.968 99 S HN 0.252 nan 8.310 nan 0.000 0.474 100 F N 2.954 122.807 119.950 -0.160 0.000 2.444 100 F HA 0.270 4.797 4.527 -0.001 0.000 0.360 100 F C 0.940 176.684 175.800 -0.094 0.000 1.106 100 F CA -0.675 57.269 58.000 -0.093 0.000 1.170 100 F CB 0.510 39.489 39.000 -0.035 0.000 1.113 100 F HN 0.381 nan 8.300 nan 0.000 0.521 101 K N 3.958 124.392 120.400 0.058 0.000 2.484 101 K HA -0.086 4.234 4.320 -0.000 0.000 0.280 101 K C 0.177 176.795 176.600 0.030 0.000 1.013 101 K CA 0.325 56.621 56.287 0.016 0.000 1.029 101 K CB 0.193 32.697 32.500 0.005 0.000 0.902 101 K HN 0.729 nan 8.250 nan 0.000 0.481 102 D N 1.658 122.055 120.400 -0.005 0.000 2.983 102 D HA -0.215 4.425 4.640 -0.000 0.000 0.225 102 D C -0.382 175.908 176.300 -0.017 0.000 1.174 102 D CA 1.402 55.395 54.000 -0.011 0.000 0.831 102 D CB -0.504 40.296 40.800 0.000 0.000 1.104 102 D HN 0.711 nan 8.370 nan 0.000 0.421 103 D N -2.004 118.373 120.400 -0.038 0.000 3.236 103 D HA 0.552 5.192 4.640 -0.000 0.000 0.325 103 D C 0.647 176.770 176.300 -0.296 0.000 1.352 103 D CA 0.282 54.221 54.000 -0.103 0.000 0.979 103 D CB 0.569 41.370 40.800 0.002 0.000 1.410 103 D HN 0.006 nan 8.370 nan 0.000 0.588 104 G N -0.398 107.926 108.800 -0.793 0.000 2.508 104 G HA2 0.456 4.416 3.960 -0.000 0.000 0.278 104 G HA3 0.456 4.416 3.960 -0.000 0.000 0.278 104 G C -0.346 174.057 174.900 -0.829 0.000 1.389 104 G CA -0.350 43.969 45.100 -1.302 0.000 1.050 104 G HN 0.608 nan 8.290 nan 0.000 0.522 105 N N -1.922 116.452 118.700 -0.543 0.000 2.242 105 N HA 0.298 5.038 4.740 -0.000 0.000 0.292 105 N C -1.927 173.811 175.510 0.380 0.000 1.125 105 N CA -0.637 52.413 53.050 -0.000 0.000 0.783 105 N CB 1.902 40.364 38.487 -0.042 0.000 1.558 105 N HN 0.279 nan 8.380 nan 0.000 0.472 106 Y N 0.328 120.838 120.300 0.350 0.000 2.342 106 Y HA 0.423 4.973 4.550 0.000 0.000 0.334 106 Y C 0.389 176.353 175.900 0.107 0.000 1.067 106 Y CA -0.810 57.444 58.100 0.257 0.000 1.128 106 Y CB 1.265 39.883 38.460 0.265 0.000 1.200 106 Y HN 0.263 nan 8.280 nan 0.000 0.464 107 K N 2.118 122.672 120.400 0.256 0.000 2.323 107 K HA 0.555 4.875 4.320 -0.000 0.000 0.259 107 K C -0.614 176.056 176.600 0.117 0.000 0.947 107 K CA -0.683 55.691 56.287 0.144 0.000 0.819 107 K CB 1.816 34.379 32.500 0.106 0.000 1.109 107 K HN 0.767 nan 8.250 nan 0.000 0.429 108 T N 0.004 114.617 114.554 0.099 0.000 2.876 108 T HA 0.520 4.869 4.350 -0.000 0.000 0.289 108 T C -0.580 174.164 174.700 0.074 0.000 1.014 108 T CA -1.024 61.125 62.100 0.081 0.000 0.986 108 T CB 2.027 70.953 68.868 0.096 0.000 1.021 108 T HN 0.579 nan 8.240 nan 0.000 0.458 109 R N 1.215 121.754 120.500 0.065 0.000 2.532 109 R HA 0.718 5.058 4.340 -0.000 0.000 0.297 109 R C -1.547 174.793 176.300 0.066 0.000 0.984 109 R CA -0.624 55.516 56.100 0.067 0.000 0.884 109 R CB 1.555 31.888 30.300 0.055 0.000 1.182 109 R HN 1.010 nan 8.270 nan 0.000 0.442 110 A N 3.628 126.499 122.820 0.085 0.000 2.435 110 A HA 0.512 4.832 4.320 -0.000 0.000 0.304 110 A C -1.262 176.365 177.584 0.071 0.000 1.064 110 A CA -0.753 51.328 52.037 0.075 0.000 0.727 110 A CB 1.741 20.797 19.000 0.095 0.000 1.284 110 A HN 0.777 nan 8.150 nan 0.000 0.415 111 E N 0.841 121.056 120.200 0.025 0.000 2.165 111 E HA 0.505 4.855 4.350 -0.000 0.000 0.266 111 E C -1.376 175.167 176.600 -0.096 0.000 0.889 111 E CA -0.648 55.742 56.400 -0.016 0.000 0.756 111 E CB 2.219 31.914 29.700 -0.009 0.000 1.131 111 E HN 0.344 nan 8.360 nan 0.000 0.411 112 V N 4.618 124.389 119.914 -0.239 0.000 2.378 112 V HA 0.427 4.547 4.120 -0.000 0.000 0.288 112 V C -0.192 175.653 176.094 -0.415 0.000 1.016 112 V CA -0.536 61.532 62.300 -0.387 0.000 0.840 112 V CB 0.842 32.273 31.823 -0.652 0.000 0.994 112 V HN 0.679 nan 8.190 nan 0.000 0.431 113 K N 3.310 123.539 120.400 -0.285 0.000 2.615 113 K HA 0.596 4.915 4.320 -0.000 0.000 0.291 113 K C -1.539 174.941 176.600 -0.200 0.000 1.017 113 K CA -0.941 55.230 56.287 -0.193 0.000 0.882 113 K CB 1.446 33.897 32.500 -0.082 0.000 1.522 113 K HN 0.190 nan 8.250 nan 0.000 0.412 114 F N 1.488 121.397 119.950 -0.068 0.000 2.443 114 F HA 0.213 4.739 4.527 -0.002 0.000 0.353 114 F C 0.405 176.190 175.800 -0.026 0.000 1.101 114 F CA 0.151 58.130 58.000 -0.036 0.000 1.226 114 F CB 1.015 39.995 39.000 -0.033 0.000 1.140 114 F HN 0.308 nan 8.300 nan 0.000 0.557 115 E N 2.918 123.211 120.200 0.156 0.000 2.149 115 E HA 0.376 4.726 4.350 -0.000 0.000 0.255 115 E C 0.683 177.360 176.600 0.128 0.000 0.888 115 E CA 0.005 56.465 56.400 0.100 0.000 0.742 115 E CB 1.122 30.848 29.700 0.045 0.000 1.164 115 E HN 0.821 nan 8.360 nan 0.000 0.422 116 G N 4.572 113.439 108.800 0.112 0.000 2.556 116 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.283 116 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.283 116 G C 0.357 175.345 174.900 0.147 0.000 1.177 116 G CA 0.284 45.436 45.100 0.088 0.000 0.978 116 G HN 0.517 nan 8.290 nan 0.000 0.554 117 D N 1.336 121.818 120.400 0.137 0.000 2.328 117 D HA 0.253 4.893 4.640 -0.000 0.000 0.221 117 D C 0.860 177.366 176.300 0.344 0.000 1.072 117 D CA 0.985 55.095 54.000 0.184 0.000 0.850 117 D CB 0.170 41.025 40.800 0.092 0.000 0.922 117 D HN 0.328 nan 8.370 nan 0.000 0.516 118 T N 1.573 116.300 114.554 0.288 0.000 2.795 118 T HA 0.228 4.577 4.350 -0.000 0.000 0.282 118 T C -0.036 174.659 174.700 -0.008 0.000 0.980 118 T CA -0.629 61.562 62.100 0.153 0.000 1.012 118 T CB 1.992 70.902 68.868 0.070 0.000 0.936 118 T HN -0.081 nan 8.240 nan 0.000 0.457 119 L N 5.434 126.541 121.223 -0.194 0.000 2.281 119 L HA 0.501 4.840 4.340 -0.000 0.000 0.285 119 L C -0.869 175.881 176.870 -0.200 0.000 1.074 119 L CA -0.153 54.400 54.840 -0.478 0.000 0.817 119 L CB 0.502 42.309 42.059 -0.421 0.000 1.168 119 L HN 0.393 nan 8.230 nan 0.000 0.434 120 V N 5.383 125.173 119.914 -0.205 0.000 2.459 120 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 120 V C -0.105 175.922 176.094 -0.112 0.000 1.029 120 V CA -0.861 61.373 62.300 -0.110 0.000 0.874 120 V CB 1.921 33.699 31.823 -0.074 0.000 0.985 120 V HN 0.783 nan 8.190 nan 0.000 0.438 121 N N 4.165 122.826 118.700 -0.066 0.000 2.518 121 N HA 0.381 5.121 4.740 -0.000 0.000 0.254 121 N C -0.630 174.867 175.510 -0.022 0.000 0.979 121 N CA -0.462 52.561 53.050 -0.044 0.000 0.930 121 N CB 0.922 39.401 38.487 -0.013 0.000 1.152 121 N HN 0.589 nan 8.380 nan 0.000 0.505 122 R N 3.336 123.824 120.500 -0.020 0.000 2.338 122 R HA 0.560 4.899 4.340 -0.000 0.000 0.317 122 R C -0.533 175.773 176.300 0.009 0.000 0.968 122 R CA -0.601 55.495 56.100 -0.006 0.000 0.849 122 R CB 1.150 31.444 30.300 -0.009 0.000 1.128 122 R HN 0.508 nan 8.270 nan 0.000 0.448 123 I N 1.515 122.092 120.570 0.012 0.000 2.582 123 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 123 I C -0.439 175.685 176.117 0.011 0.000 1.066 123 I CA -0.674 60.639 61.300 0.021 0.000 1.053 123 I CB 2.494 40.510 38.000 0.027 0.000 1.241 123 I HN 0.398 nan 8.210 nan 0.000 0.421 124 E N 5.717 125.927 120.200 0.017 0.000 2.158 124 E HA 0.632 4.982 4.350 -0.000 0.000 0.271 124 E C -1.287 175.317 176.600 0.006 0.000 0.911 124 E CA -0.724 55.681 56.400 0.008 0.000 0.767 124 E CB 2.912 32.621 29.700 0.015 0.000 1.120 124 E HN 0.404 nan 8.360 nan 0.000 0.405 125 L N 3.007 124.218 121.223 -0.021 0.000 2.362 125 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 125 L C -1.342 175.505 176.870 -0.038 0.000 0.998 125 L CA -0.833 53.978 54.840 -0.049 0.000 0.820 125 L CB 1.089 43.061 42.059 -0.145 0.000 1.270 125 L HN 0.272 nan 8.230 nan 0.000 0.415 126 K N 3.325 123.735 120.400 0.017 0.000 2.413 126 K HA 0.730 5.050 4.320 -0.000 0.000 0.257 126 K C -0.739 175.959 176.600 0.163 0.000 0.946 126 K CA -0.346 55.978 56.287 0.062 0.000 0.823 126 K CB 1.999 34.542 32.500 0.071 0.000 1.109 126 K HN 0.651 nan 8.250 nan 0.000 0.427 127 G N 4.693 113.622 108.800 0.215 0.000 2.470 127 G HA2 0.679 4.638 3.960 -0.000 0.000 0.320 127 G HA3 0.679 4.638 3.960 -0.000 0.000 0.320 127 G C -0.799 174.354 174.900 0.421 0.000 1.245 127 G CA -0.765 44.641 45.100 0.509 0.000 0.935 127 G HN 0.717 nan 8.290 nan 0.000 0.476 128 I N -1.278 119.508 120.570 0.360 0.000 3.074 128 I HA 0.719 4.889 4.170 -0.000 0.000 0.310 128 I C -0.456 175.648 176.117 -0.021 0.000 1.153 128 I CA -1.011 60.398 61.300 0.182 0.000 0.993 128 I CB 2.664 40.719 38.000 0.091 0.000 1.237 128 I HN 0.432 nan 8.210 nan 0.000 0.443 129 D N 1.070 121.457 120.400 -0.022 0.000 3.041 129 D HA -0.189 4.451 4.640 -0.000 0.000 0.220 129 D C -0.606 175.553 176.300 -0.236 0.000 1.157 129 D CA 1.125 55.051 54.000 -0.124 0.000 0.876 129 D CB -1.280 39.423 40.800 -0.161 0.000 1.107 129 D HN 0.462 nan 8.370 nan 0.000 0.422 130 F N 0.868 120.818 119.950 0.001 0.000 2.418 130 F HA 0.218 4.745 4.527 -0.000 0.000 0.341 130 F C 1.657 177.440 175.800 -0.029 0.000 1.120 130 F CA 0.003 57.984 58.000 -0.032 0.000 1.232 130 F CB 0.657 39.623 39.000 -0.056 0.000 1.175 130 F HN -0.408 nan 8.300 nan 0.000 0.569 131 K N 2.532 123.008 120.400 0.126 0.000 2.276 131 K HA 0.043 4.363 4.320 -0.000 0.000 0.283 131 K C 0.922 177.564 176.600 0.070 0.000 1.044 131 K CA -0.436 55.892 56.287 0.068 0.000 0.944 131 K CB 0.896 33.418 32.500 0.037 0.000 1.012 131 K HN 0.595 nan 8.250 nan 0.000 0.472 132 E N 1.471 121.700 120.200 0.049 0.000 2.130 132 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 132 E C 0.498 177.113 176.600 0.025 0.000 0.998 132 E CA 1.608 58.030 56.400 0.037 0.000 0.806 132 E CB 0.158 29.876 29.700 0.030 0.000 0.738 132 E HN 0.551 nan 8.360 nan 0.000 0.459 133 D N -0.465 119.948 120.400 0.023 0.000 2.501 133 D HA 0.138 4.778 4.640 -0.000 0.000 0.226 133 D C 0.345 176.653 176.300 0.014 0.000 1.198 133 D CA -0.029 53.982 54.000 0.018 0.000 0.830 133 D CB 0.180 40.990 40.800 0.017 0.000 1.014 133 D HN 0.057 nan 8.370 nan 0.000 0.496 134 G N -0.452 108.357 108.800 0.015 0.000 2.535 134 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.282 134 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.282 134 G C 1.039 175.930 174.900 -0.015 0.000 1.350 134 G CA -0.422 44.685 45.100 0.012 0.000 1.039 134 G HN 0.094 nan 8.290 nan 0.000 0.509 135 N N -0.897 117.790 118.700 -0.021 0.000 2.331 135 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 135 N C 2.019 177.444 175.510 -0.141 0.000 1.019 135 N CA 0.655 53.677 53.050 -0.046 0.000 0.881 135 N CB -0.000 38.480 38.487 -0.011 0.000 0.972 135 N HN 0.325 nan 8.380 nan 0.000 0.435 136 I N 0.821 121.269 120.570 -0.204 0.000 2.272 136 I HA -0.071 4.099 4.170 -0.000 0.000 0.235 136 I C 2.178 178.011 176.117 -0.473 0.000 1.071 136 I CA 0.676 61.733 61.300 -0.404 0.000 1.374 136 I CB -0.550 37.099 38.000 -0.585 0.000 1.121 136 I HN -0.048 nan 8.210 nan 0.000 0.420 137 L N 0.280 121.314 121.223 -0.314 0.000 2.275 137 L HA -0.027 4.313 4.340 -0.000 0.000 0.215 137 L C 2.169 178.957 176.870 -0.135 0.000 1.119 137 L CA 1.046 55.732 54.840 -0.257 0.000 0.790 137 L CB -0.903 41.097 42.059 -0.098 0.000 0.919 137 L HN 0.411 nan 8.230 nan 0.000 0.443 138 G N -2.655 106.091 108.800 -0.090 0.000 2.985 138 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 138 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 138 G C 0.332 175.285 174.900 0.087 0.000 1.165 138 G CA -0.272 44.841 45.100 0.021 0.000 0.776 138 G HN 0.550 nan 8.290 nan 0.000 0.541 139 H N -0.270 118.771 119.070 -0.048 0.000 2.672 139 H HA -0.112 4.444 4.556 -0.000 0.000 0.325 139 H C 0.522 175.838 175.328 -0.021 0.000 1.158 139 H CA 1.231 57.254 56.048 -0.041 0.000 1.134 139 H CB -1.113 28.627 29.762 -0.037 0.000 1.553 139 H HN 0.483 nan 8.280 nan 0.000 0.419 140 K N 0.759 121.179 120.400 0.032 0.000 2.414 140 K HA 0.295 4.615 4.320 -0.000 0.000 0.204 140 K C 0.636 177.257 176.600 0.036 0.000 1.026 140 K CA -0.028 56.281 56.287 0.036 0.000 1.108 140 K CB 1.157 33.669 32.500 0.021 0.000 0.855 140 K HN 0.163 nan 8.250 nan 0.000 0.517 141 L N 1.953 123.195 121.223 0.031 0.000 2.309 141 L HA 0.255 4.595 4.340 -0.000 0.000 0.282 141 L C 0.346 177.268 176.870 0.087 0.000 1.036 141 L CA -0.673 54.192 54.840 0.042 0.000 0.806 141 L CB 1.256 43.305 42.059 -0.017 0.000 1.220 141 L HN 0.089 nan 8.230 nan 0.000 0.429 142 E N 1.167 121.425 120.200 0.097 0.000 2.404 142 E HA -0.067 4.283 4.350 -0.000 0.000 0.261 142 E C -1.035 175.673 176.600 0.180 0.000 1.074 142 E CA -0.032 56.445 56.400 0.128 0.000 0.917 142 E CB 0.695 30.456 29.700 0.102 0.000 0.965 142 E HN 0.337 nan 8.360 nan 0.000 0.433 143 Y N 4.445 124.783 120.300 0.063 0.000 2.724 143 Y HA 0.105 4.655 4.550 -0.001 0.000 0.332 143 Y C -0.736 175.221 175.900 0.096 0.000 1.276 143 Y CA -0.281 57.862 58.100 0.072 0.000 1.597 143 Y CB -0.759 37.723 38.460 0.036 0.000 1.584 143 Y HN 0.512 nan 8.280 nan 0.000 0.478 144 N N 1.282 119.973 118.700 -0.015 0.000 3.308 144 N HA 0.375 5.115 4.740 -0.000 0.000 0.276 144 N C -2.356 173.246 175.510 0.154 0.000 1.533 144 N CA -1.046 52.016 53.050 0.020 0.000 0.878 144 N CB 1.292 39.819 38.487 0.067 0.000 1.566 144 N HN 0.158 nan 8.380 nan 0.000 0.546 145 Y N -0.771 119.527 120.300 -0.004 0.000 2.424 145 Y HA 0.433 4.983 4.550 0.000 0.000 0.323 145 Y C -1.600 174.328 175.900 0.047 0.000 1.174 145 Y CA -0.747 57.375 58.100 0.037 0.000 1.060 145 Y CB 1.675 40.148 38.460 0.021 0.000 1.314 145 Y HN 0.582 nan 8.280 nan 0.000 0.439 146 N N 2.361 121.000 118.700 -0.101 0.000 2.509 146 N HA 0.324 5.063 4.740 -0.000 0.000 0.287 146 N C -0.748 174.833 175.510 0.119 0.000 1.121 146 N CA -0.377 52.670 53.050 -0.005 0.000 0.977 146 N CB 1.804 40.239 38.487 -0.088 0.000 1.167 146 N HN 0.516 nan 8.380 nan 0.000 0.476 147 S N 1.208 116.979 115.700 0.119 0.000 2.568 147 S HA 0.110 4.580 4.470 -0.000 0.000 0.282 147 S C 0.091 174.768 174.600 0.128 0.000 1.338 147 S CA -0.227 58.039 58.200 0.111 0.000 1.045 147 S CB 0.047 63.273 63.200 0.044 0.000 0.873 147 S HN 0.654 nan 8.310 nan 0.000 0.516 148 H N 0.236 119.306 119.070 -0.001 0.000 3.017 148 H HA 0.466 5.022 4.556 -0.000 0.000 0.346 148 H C -1.703 173.563 175.328 -0.103 0.000 1.286 148 H CA -1.124 54.901 56.048 -0.038 0.000 1.120 148 H CB 0.743 30.491 29.762 -0.025 0.000 1.860 148 H HN 0.436 nan 8.280 nan 0.000 0.542 149 N N 0.440 119.087 118.700 -0.089 0.000 2.361 149 N HA 0.332 5.071 4.740 -0.000 0.000 0.302 149 N C -0.734 174.535 175.510 -0.402 0.000 1.074 149 N CA -0.649 52.197 53.050 -0.340 0.000 0.850 149 N CB 2.731 40.841 38.487 -0.628 0.000 1.228 149 N HN 0.338 nan 8.380 nan 0.000 0.491 150 V N 3.081 122.691 119.914 -0.507 0.000 2.350 150 V HA 0.276 4.396 4.120 -0.000 0.000 0.276 150 V C -0.816 175.075 176.094 -0.338 0.000 1.028 150 V CA -0.597 61.412 62.300 -0.485 0.000 0.860 150 V CB -0.279 31.177 31.823 -0.612 0.000 0.990 150 V HN 0.472 nan 8.190 nan 0.000 0.453 151 Y N 5.266 125.630 120.300 0.107 0.000 2.367 151 Y HA 0.564 5.114 4.550 0.000 0.000 0.342 151 Y C 0.350 176.275 175.900 0.042 0.000 0.979 151 Y CA -0.441 57.706 58.100 0.079 0.000 1.161 151 Y CB 0.946 39.455 38.460 0.081 0.000 1.155 151 Y HN 0.454 nan 8.280 nan 0.000 0.503 152 I N 2.741 123.321 120.570 0.018 0.000 2.412 152 I HA 0.426 4.596 4.170 -0.000 0.000 0.296 152 I C 0.113 176.212 176.117 -0.031 0.000 0.987 152 I CA -0.445 60.813 61.300 -0.071 0.000 1.180 152 I CB 2.027 39.848 38.000 -0.298 0.000 1.340 152 I HN 0.518 nan 8.210 nan 0.000 0.455 153 T N 4.078 118.635 114.554 0.005 0.000 2.906 153 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 153 T C -0.550 174.138 174.700 -0.020 0.000 1.075 153 T CA -0.445 61.669 62.100 0.023 0.000 1.005 153 T CB 1.552 70.448 68.868 0.047 0.000 1.136 153 T HN 0.653 nan 8.240 nan 0.000 0.498 154 A N 2.028 124.846 122.820 -0.003 0.000 2.407 154 A HA 0.476 4.796 4.320 -0.000 0.000 0.248 154 A C -0.059 177.493 177.584 -0.053 0.000 1.082 154 A CA -0.116 51.896 52.037 -0.041 0.000 0.785 154 A CB 0.114 19.115 19.000 0.002 0.000 1.020 154 A HN 0.738 nan 8.150 nan 0.000 0.489 155 D N 1.160 121.503 120.400 -0.096 0.000 2.412 155 D HA 0.261 4.901 4.640 -0.000 0.000 0.276 155 D C 0.725 176.993 176.300 -0.053 0.000 1.196 155 D CA -0.285 53.674 54.000 -0.068 0.000 0.905 155 D CB 0.431 41.174 40.800 -0.095 0.000 1.081 155 D HN 0.521 nan 8.370 nan 0.000 0.502 156 K N 0.773 121.159 120.400 -0.024 0.000 2.148 156 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 156 K C 1.624 178.222 176.600 -0.004 0.000 1.050 156 K CA 0.973 57.254 56.287 -0.010 0.000 0.942 156 K CB 0.327 32.829 32.500 0.003 0.000 0.724 156 K HN 0.451 nan 8.250 nan 0.000 0.446 157 Q N 0.477 120.275 119.800 -0.004 0.000 2.291 157 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 157 Q C 0.867 176.868 176.000 0.002 0.000 0.976 157 Q CA 1.080 56.885 55.803 0.002 0.000 0.875 157 Q CB 0.139 28.880 28.738 0.005 0.000 0.927 157 Q HN 0.226 nan 8.270 nan 0.000 0.450 158 K N -0.061 120.334 120.400 -0.008 0.000 2.438 158 K HA 0.136 4.456 4.320 -0.000 0.000 0.205 158 K C -0.324 176.276 176.600 -0.000 0.000 1.033 158 K CA -0.257 56.027 56.287 -0.005 0.000 1.089 158 K CB 0.725 33.214 32.500 -0.018 0.000 0.857 158 K HN 0.035 nan 8.250 nan 0.000 0.522 159 N N 1.669 120.369 118.700 0.000 0.000 2.714 159 N HA -0.177 4.563 4.740 -0.000 0.000 0.252 159 N C -0.138 175.388 175.510 0.026 0.000 1.014 159 N CA 1.267 54.332 53.050 0.025 0.000 0.735 159 N CB -0.854 37.666 38.487 0.056 0.000 0.924 159 N HN 0.623 nan 8.380 nan 0.000 0.540 160 G N -0.922 107.798 108.800 -0.133 0.000 2.896 160 G HA2 0.795 4.755 3.960 -0.000 0.000 0.247 160 G HA3 0.795 4.755 3.960 -0.000 0.000 0.247 160 G C -0.630 173.919 174.900 -0.586 0.000 1.187 160 G CA -0.227 44.586 45.100 -0.479 0.000 0.837 160 G HN 0.313 nan 8.290 nan 0.000 0.559 161 I N -3.038 117.100 120.570 -0.720 0.000 3.095 161 I HA 0.781 4.951 4.170 -0.000 0.000 0.310 161 I C -1.310 174.621 176.117 -0.311 0.000 1.196 161 I CA -1.221 59.780 61.300 -0.498 0.000 0.985 161 I CB 2.673 40.296 38.000 -0.628 0.000 1.250 161 I HN 0.162 nan 8.210 nan 0.000 0.446 162 K N 2.187 122.480 120.400 -0.178 0.000 2.340 162 K HA 0.905 5.225 4.320 -0.000 0.000 0.244 162 K C -1.154 175.432 176.600 -0.023 0.000 0.973 162 K CA -0.909 55.306 56.287 -0.120 0.000 0.828 162 K CB 2.470 34.943 32.500 -0.046 0.000 1.226 162 K HN 0.933 nan 8.250 nan 0.000 0.437 163 A N 1.718 124.557 122.820 0.031 0.000 2.572 163 A HA 0.552 4.872 4.320 -0.000 0.000 0.295 163 A C -1.351 176.410 177.584 0.296 0.000 1.072 163 A CA -0.878 51.273 52.037 0.192 0.000 0.691 163 A CB 1.377 20.537 19.000 0.266 0.000 1.291 163 A HN 0.877 nan 8.150 nan 0.000 0.404 164 N N -0.160 118.784 118.700 0.407 0.000 2.235 164 N HA 0.807 5.547 4.740 -0.000 0.000 0.293 164 N C -1.128 174.715 175.510 0.555 0.000 1.083 164 N CA -0.320 52.958 53.050 0.380 0.000 0.801 164 N CB 2.414 41.066 38.487 0.275 0.000 1.559 164 N HN 0.993 nan 8.380 nan 0.000 0.472 165 F N -1.941 118.127 119.950 0.196 0.000 2.807 165 F HA 0.551 5.078 4.527 -0.000 0.000 0.316 165 F C -1.776 174.058 175.800 0.055 0.000 1.162 165 F CA -1.079 57.016 58.000 0.159 0.000 0.910 165 F CB 1.164 40.230 39.000 0.109 0.000 1.314 165 F HN 0.285 nan 8.300 nan 0.000 0.454 166 K N 2.322 122.822 120.400 0.167 0.000 2.323 166 K HA 0.636 4.956 4.320 -0.000 0.000 0.259 166 K C -1.370 175.176 176.600 -0.090 0.000 0.947 166 K CA -0.819 55.461 56.287 -0.012 0.000 0.819 166 K CB 2.294 34.796 32.500 0.004 0.000 1.109 166 K HN 0.445 nan 8.250 nan 0.000 0.429 167 I N 3.150 123.576 120.570 -0.240 0.000 2.359 167 I HA 0.296 4.465 4.170 -0.000 0.000 0.294 167 I C 0.089 175.971 176.117 -0.391 0.000 0.987 167 I CA -0.659 60.394 61.300 -0.412 0.000 1.225 167 I CB 1.345 39.018 38.000 -0.545 0.000 1.366 167 I HN 0.469 nan 8.210 nan 0.000 0.466 168 R N 5.468 125.740 120.500 -0.380 0.000 2.239 168 R HA 0.359 4.699 4.340 -0.000 0.000 0.332 168 R C -0.647 175.470 176.300 -0.305 0.000 0.988 168 R CA -0.691 55.256 56.100 -0.256 0.000 0.859 168 R CB 0.996 31.216 30.300 -0.132 0.000 1.148 168 R HN 0.475 nan 8.270 nan 0.000 0.482 169 H N 1.846 120.875 119.070 -0.069 0.000 2.580 169 H HA 0.154 4.709 4.556 -0.000 0.000 0.322 169 H C -0.069 175.248 175.328 -0.018 0.000 1.082 169 H CA -0.515 55.501 56.048 -0.052 0.000 1.383 169 H CB 0.991 30.776 29.762 0.040 0.000 1.450 169 H HN 0.303 nan 8.280 nan 0.000 0.505 170 N N 2.915 121.676 118.700 0.102 0.000 2.470 170 N HA 0.127 4.867 4.740 -0.000 0.000 0.268 170 N C 0.234 175.792 175.510 0.080 0.000 1.136 170 N CA -0.118 52.974 53.050 0.068 0.000 0.961 170 N CB 0.710 39.229 38.487 0.053 0.000 1.067 170 N HN 0.428 nan 8.380 nan 0.000 0.468 171 I N 1.235 121.844 120.570 0.064 0.000 2.612 171 I HA 0.062 4.231 4.170 -0.000 0.000 0.295 171 I C 1.799 177.944 176.117 0.048 0.000 1.011 171 I CA -0.466 60.867 61.300 0.055 0.000 1.326 171 I CB 1.091 39.119 38.000 0.047 0.000 1.427 171 I HN 0.621 nan 8.210 nan 0.000 0.537 172 E N 2.506 122.734 120.200 0.045 0.000 2.409 172 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 172 E C 0.482 177.102 176.600 0.034 0.000 1.024 172 E CA 0.995 57.420 56.400 0.043 0.000 0.861 172 E CB -0.205 29.520 29.700 0.042 0.000 0.788 172 E HN 0.764 nan 8.360 nan 0.000 0.521 173 D N -0.180 120.238 120.400 0.031 0.000 2.339 173 D HA 0.084 4.724 4.640 -0.000 0.000 0.217 173 D C 1.364 177.679 176.300 0.024 0.000 1.050 173 D CA 0.555 54.570 54.000 0.025 0.000 0.856 173 D CB 0.446 41.260 40.800 0.022 0.000 0.922 173 D HN 0.323 nan 8.370 nan 0.000 0.518 174 G N -0.593 108.224 108.800 0.027 0.000 2.194 174 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 174 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 174 G C 0.459 175.373 174.900 0.023 0.000 0.987 174 G CA 0.330 45.445 45.100 0.025 0.000 0.635 174 G HN 0.603 nan 8.290 nan 0.000 0.520 175 S N -1.248 114.467 115.700 0.025 0.000 2.632 175 S HA 0.748 5.218 4.470 -0.000 0.000 0.267 175 S C 0.237 174.855 174.600 0.030 0.000 1.193 175 S CA 0.436 58.651 58.200 0.024 0.000 1.003 175 S CB 1.503 64.716 63.200 0.023 0.000 1.073 175 S HN 1.653 nan 8.310 nan 0.000 0.553 176 V N 1.441 121.373 119.914 0.030 0.000 2.789 176 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 176 V C -1.489 174.637 176.094 0.054 0.000 1.073 176 V CA -0.609 61.714 62.300 0.037 0.000 0.921 176 V CB 1.926 33.757 31.823 0.013 0.000 1.009 176 V HN 0.904 nan 8.190 nan 0.000 0.426 177 Q N 4.578 124.435 119.800 0.096 0.000 2.372 177 Q HA 0.527 4.867 4.340 -0.000 0.000 0.259 177 Q C -1.092 174.992 176.000 0.140 0.000 0.993 177 Q CA -0.289 55.600 55.803 0.142 0.000 0.854 177 Q CB 1.395 30.259 28.738 0.209 0.000 1.231 177 Q HN 0.916 nan 8.270 nan 0.000 0.462 178 L N 3.267 124.533 121.223 0.073 0.000 2.380 178 L HA 0.714 5.054 4.340 -0.000 0.000 0.273 178 L C -0.958 175.903 176.870 -0.014 0.000 1.138 178 L CA 0.293 55.131 54.840 -0.003 0.000 0.832 178 L CB 1.064 43.107 42.059 -0.027 0.000 1.124 178 L HN 0.721 nan 8.230 nan 0.000 0.454 179 A N 4.502 127.239 122.820 -0.138 0.000 2.483 179 A HA 0.422 4.742 4.320 -0.000 0.000 0.308 179 A C -0.909 176.546 177.584 -0.215 0.000 1.291 179 A CA -0.738 51.085 52.037 -0.357 0.000 0.774 179 A CB -0.067 18.663 19.000 -0.449 0.000 1.134 179 A HN 0.724 nan 8.150 nan 0.000 0.471 180 D N 1.886 122.139 120.400 -0.246 0.000 2.351 180 D HA 0.269 4.909 4.640 -0.000 0.000 0.251 180 D C -0.609 175.540 176.300 -0.251 0.000 1.137 180 D CA 0.843 54.740 54.000 -0.173 0.000 0.879 180 D CB 0.705 41.414 40.800 -0.152 0.000 1.181 180 D HN 0.555 nan 8.370 nan 0.000 0.448 181 H N 1.237 120.035 119.070 -0.455 0.000 2.481 181 H HA 0.270 4.826 4.556 -0.000 0.000 0.333 181 H C -0.936 174.226 175.328 -0.278 0.000 1.066 181 H CA -0.523 55.191 56.048 -0.556 0.000 1.209 181 H CB 0.849 29.784 29.762 -1.378 0.000 1.445 181 H HN 0.305 nan 8.280 nan 0.000 0.488 182 Y N 2.322 122.518 120.300 -0.172 0.000 2.376 182 Y HA 0.404 4.954 4.550 0.000 0.000 0.340 182 Y C -0.971 174.928 175.900 -0.003 0.000 0.965 182 Y CA -0.769 57.295 58.100 -0.061 0.000 1.078 182 Y CB 1.553 39.979 38.460 -0.056 0.000 1.193 182 Y HN 0.652 nan 8.280 nan 0.000 0.452 183 Q N 4.637 124.206 119.800 -0.384 0.000 2.372 183 Q HA 0.486 4.826 4.340 -0.000 0.000 0.273 183 Q C -1.970 173.810 176.000 -0.367 0.000 1.078 183 Q CA -0.966 54.703 55.803 -0.223 0.000 0.806 183 Q CB 2.264 31.055 28.738 0.087 0.000 1.332 183 Q HN 0.777 nan 8.270 nan 0.000 0.435 184 Q N 2.491 122.151 119.800 -0.233 0.000 2.331 184 Q HA 0.523 4.863 4.340 -0.000 0.000 0.272 184 Q C -1.972 173.972 176.000 -0.093 0.000 1.062 184 Q CA -0.464 55.220 55.803 -0.199 0.000 0.806 184 Q CB 1.827 30.446 28.738 -0.199 0.000 1.312 184 Q HN 0.647 nan 8.270 nan 0.000 0.431 185 N N 1.345 119.951 118.700 -0.156 0.000 2.258 185 N HA 0.659 5.399 4.740 -0.000 0.000 0.299 185 N C -1.766 173.661 175.510 -0.137 0.000 1.047 185 N CA -0.582 52.406 53.050 -0.103 0.000 0.814 185 N CB 2.520 40.871 38.487 -0.227 0.000 1.413 185 N HN 0.561 nan 8.380 nan 0.000 0.478 186 T N 0.890 115.501 114.554 0.095 0.000 2.912 186 T HA 0.584 4.934 4.350 -0.000 0.000 0.299 186 T C -2.963 171.924 174.700 0.313 0.000 1.052 186 T CA -2.185 60.002 62.100 0.146 0.000 0.996 186 T CB 1.198 70.115 68.868 0.082 0.000 1.070 186 T HN 0.175 nan 8.240 nan 0.000 0.465 187 P HA 0.351 nan 4.420 nan 0.000 0.275 187 P C 0.658 178.053 177.300 0.159 0.000 1.228 187 P CA -0.255 63.002 63.100 0.262 0.000 0.786 187 P CB 0.882 32.695 31.700 0.189 0.000 0.927 188 I N 0.448 121.093 120.570 0.125 0.000 2.494 188 I HA 0.049 4.219 4.170 -0.000 0.000 0.250 188 I C 1.662 177.811 176.117 0.053 0.000 1.112 188 I CA 0.880 62.227 61.300 0.078 0.000 1.438 188 I CB -0.514 37.519 38.000 0.055 0.000 1.111 188 I HN 0.418 nan 8.210 nan 0.000 0.431 189 G N -0.335 108.491 108.800 0.043 0.000 2.543 189 G HA2 0.062 4.022 3.960 -0.000 0.000 0.290 189 G HA3 0.062 4.022 3.960 -0.000 0.000 0.290 189 G C -0.411 174.504 174.900 0.025 0.000 1.310 189 G CA -0.094 45.022 45.100 0.026 0.000 1.025 189 G HN 0.045 nan 8.290 nan 0.000 0.502 190 D N -1.298 119.111 120.400 0.014 0.000 2.402 190 D HA 0.242 4.882 4.640 -0.000 0.000 0.216 190 D C 1.285 177.587 176.300 0.003 0.000 1.128 190 D CA -0.047 53.961 54.000 0.012 0.000 0.833 190 D CB 0.182 40.988 40.800 0.010 0.000 0.971 190 D HN 0.440 nan 8.370 nan 0.000 0.503 191 G N 1.032 109.829 108.800 -0.004 0.000 2.562 191 G HA2 0.426 4.386 3.960 -0.000 0.000 0.275 191 G HA3 0.426 4.386 3.960 -0.000 0.000 0.275 191 G C -2.141 172.749 174.900 -0.016 0.000 1.196 191 G CA -0.841 44.250 45.100 -0.016 0.000 0.908 191 G HN -0.002 nan 8.290 nan 0.000 0.524 192 P HA 0.346 nan 4.420 nan 0.000 0.274 192 P C -0.260 177.017 177.300 -0.038 0.000 1.231 192 P CA -0.205 62.883 63.100 -0.020 0.000 0.790 192 P CB 1.451 33.137 31.700 -0.024 0.000 0.951 193 V N -0.293 119.608 119.914 -0.022 0.000 3.001 193 V HA 0.543 4.663 4.120 -0.000 0.000 0.314 193 V C -0.439 175.653 176.094 -0.004 0.000 1.099 193 V CA -1.268 61.004 62.300 -0.047 0.000 0.989 193 V CB 1.721 33.535 31.823 -0.015 0.000 1.040 193 V HN 0.290 nan 8.190 nan 0.000 0.434 194 L N 3.181 124.388 121.223 -0.026 0.000 2.281 194 L HA 0.484 4.824 4.340 -0.000 0.000 0.285 194 L C -0.483 176.447 176.870 0.100 0.000 1.074 194 L CA -0.310 54.523 54.840 -0.011 0.000 0.817 194 L CB 1.063 43.064 42.059 -0.096 0.000 1.168 194 L HN 0.515 nan 8.230 nan 0.000 0.434 195 L N 6.307 127.569 121.223 0.065 0.000 2.262 195 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 195 L C -1.935 174.993 176.870 0.096 0.000 1.035 195 L CA -1.743 53.137 54.840 0.067 0.000 0.820 195 L CB 0.921 43.004 42.059 0.040 0.000 1.204 195 L HN 0.405 nan 8.230 nan 0.000 0.424 196 P HA 0.202 nan 4.420 nan 0.000 0.281 196 P C -0.861 176.598 177.300 0.265 0.000 1.249 196 P CA -0.610 62.678 63.100 0.313 0.000 0.810 196 P CB 1.244 33.175 31.700 0.384 0.000 1.008 197 D N 1.043 121.601 120.400 0.263 0.000 2.378 197 D HA 0.051 4.691 4.640 -0.000 0.000 0.238 197 D C 0.351 176.740 176.300 0.148 0.000 1.180 197 D CA 0.371 54.429 54.000 0.097 0.000 0.895 197 D CB 0.194 40.982 40.800 -0.019 0.000 1.192 197 D HN 0.272 nan 8.370 nan 0.000 0.438 198 N N 1.741 120.512 118.700 0.118 0.000 2.412 198 N HA 0.043 4.783 4.740 -0.000 0.000 0.254 198 N C 0.222 175.861 175.510 0.214 0.000 1.232 198 N CA 0.528 53.666 53.050 0.146 0.000 0.880 198 N CB 0.291 38.843 38.487 0.109 0.000 1.076 198 N HN 0.485 nan 8.380 nan 0.000 0.458 199 H N -0.896 118.231 119.070 0.094 0.000 2.883 199 H HA 0.379 4.935 4.556 -0.000 0.000 0.277 199 H C -1.368 174.064 175.328 0.173 0.000 1.451 199 H CA -0.860 55.234 56.048 0.077 0.000 1.157 199 H CB 0.677 30.401 29.762 -0.065 0.000 1.851 199 H HN 0.540 nan 8.280 nan 0.000 0.566 200 Y N -0.398 119.866 120.300 -0.061 0.000 2.615 200 Y HA 0.689 5.239 4.550 -0.000 0.000 0.341 200 Y C -1.653 174.122 175.900 -0.208 0.000 1.089 200 Y CA -1.474 56.462 58.100 -0.274 0.000 1.049 200 Y CB 1.628 39.805 38.460 -0.472 0.000 1.296 200 Y HN 0.489 nan 8.280 nan 0.000 0.470 201 L N 2.799 123.921 121.223 -0.168 0.000 2.287 201 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 201 L C 0.035 176.805 176.870 -0.168 0.000 1.022 201 L CA -0.887 53.822 54.840 -0.219 0.000 0.814 201 L CB 1.815 43.750 42.059 -0.207 0.000 1.217 201 L HN 0.801 nan 8.230 nan 0.000 0.420 202 S N 2.108 117.723 115.700 -0.142 0.000 2.465 202 S HA 0.467 4.937 4.470 -0.000 0.000 0.279 202 S C -0.203 174.290 174.600 -0.178 0.000 1.201 202 S CA -0.277 57.871 58.200 -0.088 0.000 1.053 202 S CB 0.397 63.594 63.200 -0.004 0.000 0.953 202 S HN 0.604 nan 8.310 nan 0.000 0.488 203 T N 5.249 119.625 114.554 -0.296 0.000 2.861 203 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 203 T C -1.236 173.358 174.700 -0.178 0.000 1.003 203 T CA -0.698 61.214 62.100 -0.314 0.000 0.977 203 T CB 1.619 70.092 68.868 -0.658 0.000 0.996 203 T HN 0.597 nan 8.240 nan 0.000 0.448 204 Q N 1.258 121.044 119.800 -0.023 0.000 2.347 204 Q HA 0.734 5.074 4.340 -0.000 0.000 0.271 204 Q C -1.108 174.947 176.000 0.092 0.000 1.064 204 Q CA -0.637 55.209 55.803 0.072 0.000 0.800 204 Q CB 2.321 31.118 28.738 0.100 0.000 1.304 204 Q HN 0.621 nan 8.270 nan 0.000 0.438 205 S N 0.667 116.432 115.700 0.107 0.000 2.547 205 S HA 0.916 5.385 4.470 -0.000 0.000 0.281 205 S C -1.348 173.273 174.600 0.036 0.000 1.118 205 S CA -0.886 57.318 58.200 0.007 0.000 0.947 205 S CB 1.785 64.879 63.200 -0.176 0.000 1.053 205 S HN 0.639 nan 8.310 nan 0.000 0.482 206 A N 3.139 125.951 122.820 -0.013 0.000 2.330 206 A HA 0.784 5.103 4.320 -0.000 0.000 0.313 206 A C -0.904 176.640 177.584 -0.067 0.000 1.124 206 A CA -0.649 51.387 52.037 -0.001 0.000 0.774 206 A CB 0.532 19.556 19.000 0.041 0.000 1.198 206 A HN 0.782 nan 8.150 nan 0.000 0.465 207 L N 2.472 123.628 121.223 -0.113 0.000 2.317 207 L HA 0.742 5.082 4.340 -0.000 0.000 0.281 207 L C 0.477 177.327 176.870 -0.033 0.000 1.024 207 L CA -0.396 54.315 54.840 -0.215 0.000 0.810 207 L CB 1.803 43.470 42.059 -0.653 0.000 1.240 207 L HN 0.915 nan 8.230 nan 0.000 0.427 208 S N 1.572 117.356 115.700 0.140 0.000 2.705 208 S HA 0.691 5.161 4.470 -0.000 0.000 0.280 208 S C -1.264 173.509 174.600 0.288 0.000 1.174 208 S CA -1.139 57.215 58.200 0.257 0.000 0.823 208 S CB 2.591 65.873 63.200 0.136 0.000 1.162 208 S HN 0.360 nan 8.310 nan 0.000 0.487 209 K N 1.042 121.557 120.400 0.192 0.000 2.318 209 K HA 0.487 4.807 4.320 -0.000 0.000 0.249 209 K C -1.581 175.180 176.600 0.268 0.000 0.942 209 K CA -0.530 55.870 56.287 0.189 0.000 0.808 209 K CB 1.745 34.265 32.500 0.033 0.000 1.189 209 K HN 0.802 nan 8.250 nan 0.000 0.428 210 D N 3.446 124.108 120.400 0.436 0.000 2.316 210 D HA 0.132 4.772 4.640 -0.000 0.000 0.245 210 D C -1.473 174.865 176.300 0.063 0.000 1.171 210 D CA -2.024 52.047 54.000 0.117 0.000 0.856 210 D CB 1.203 41.961 40.800 -0.070 0.000 1.090 210 D HN 0.093 nan 8.370 nan 0.000 0.476 211 P HA -0.049 nan 4.420 nan 0.000 0.226 211 P C 0.247 177.544 177.300 -0.004 0.000 1.153 211 P CA 0.511 63.629 63.100 0.029 0.000 0.777 211 P CB 0.442 32.157 31.700 0.024 0.000 0.794 212 N N -0.055 118.625 118.700 -0.033 0.000 2.270 212 N HA 0.024 4.764 4.740 -0.000 0.000 0.198 212 N C 0.199 175.654 175.510 -0.091 0.000 1.117 212 N CA 0.215 53.235 53.050 -0.049 0.000 0.845 212 N CB 0.302 38.763 38.487 -0.043 0.000 0.980 212 N HN 0.215 nan 8.380 nan 0.000 0.486 213 E N 1.036 121.141 120.200 -0.157 0.000 2.146 213 E HA 0.210 4.560 4.350 -0.000 0.000 0.282 213 E C 0.278 176.790 176.600 -0.146 0.000 0.989 213 E CA -0.131 56.106 56.400 -0.271 0.000 0.799 213 E CB 0.924 30.196 29.700 -0.714 0.000 1.088 213 E HN -0.096 nan 8.360 nan 0.000 0.397 214 K N 3.009 123.359 120.400 -0.083 0.000 2.354 214 K HA 0.222 4.542 4.320 -0.000 0.000 0.194 214 K C 0.235 176.838 176.600 0.005 0.000 1.038 214 K CA -0.080 56.194 56.287 -0.020 0.000 1.052 214 K CB 0.474 32.960 32.500 -0.023 0.000 0.861 214 K HN 0.339 nan 8.250 nan 0.000 0.535 215 R N 1.491 121.986 120.500 -0.008 0.000 2.707 215 R HA 0.028 4.368 4.340 -0.000 0.000 0.270 215 R C -0.154 176.223 176.300 0.129 0.000 1.083 215 R CA -0.406 55.712 56.100 0.030 0.000 1.182 215 R CB 0.271 30.573 30.300 0.004 0.000 1.084 215 R HN -0.058 nan 8.270 nan 0.000 0.528 216 D N 1.767 122.220 120.400 0.088 0.000 2.383 216 D HA 0.021 4.661 4.640 -0.000 0.000 0.252 216 D C -0.532 175.849 176.300 0.135 0.000 1.166 216 D CA 0.628 54.676 54.000 0.080 0.000 0.879 216 D CB 0.363 41.171 40.800 0.014 0.000 1.164 216 D HN 0.531 nan 8.370 nan 0.000 0.462 217 H N 1.555 120.617 119.070 -0.012 0.000 2.981 217 H HA 0.495 5.051 4.556 -0.000 0.000 0.327 217 H C -1.714 173.646 175.328 0.055 0.000 1.342 217 H CA -1.108 54.949 56.048 0.014 0.000 1.123 217 H CB 0.794 30.557 29.762 0.003 0.000 1.851 217 H HN 0.428 nan 8.280 nan 0.000 0.531 218 M N 2.243 121.872 119.600 0.048 0.000 2.324 218 M HA 0.458 4.938 4.480 -0.000 0.000 0.288 218 M C -2.049 174.340 176.300 0.147 0.000 1.097 218 M CA -0.775 54.578 55.300 0.089 0.000 0.928 218 M CB 2.155 34.833 32.600 0.129 0.000 1.648 218 M HN 0.390 nan 8.290 nan 0.000 0.460 219 V N 5.092 125.101 119.914 0.158 0.000 2.394 219 V HA 0.581 4.701 4.120 -0.000 0.000 0.282 219 V C -0.945 175.166 176.094 0.028 0.000 1.031 219 V CA -0.716 61.645 62.300 0.102 0.000 0.881 219 V CB 1.468 33.365 31.823 0.124 0.000 0.982 219 V HN 0.759 nan 8.190 nan 0.000 0.451 220 L N 6.254 127.461 121.223 -0.026 0.000 2.356 220 L HA 0.743 5.083 4.340 -0.000 0.000 0.277 220 L C -1.099 175.704 176.870 -0.113 0.000 0.996 220 L CA -0.444 54.343 54.840 -0.088 0.000 0.822 220 L CB 1.670 43.663 42.059 -0.110 0.000 1.256 220 L HN 0.623 nan 8.230 nan 0.000 0.413 221 L N 4.566 125.714 121.223 -0.125 0.000 2.333 221 L HA 0.655 4.995 4.340 -0.000 0.000 0.280 221 L C -0.989 175.741 176.870 -0.233 0.000 1.004 221 L CA 0.235 54.962 54.840 -0.189 0.000 0.820 221 L CB 1.485 43.477 42.059 -0.111 0.000 1.247 221 L HN 0.740 nan 8.230 nan 0.000 0.416 222 E N 4.347 124.321 120.200 -0.377 0.000 2.314 222 E HA 0.464 4.814 4.350 -0.000 0.000 0.272 222 E C -1.736 174.536 176.600 -0.547 0.000 0.884 222 E CA -0.514 55.700 56.400 -0.309 0.000 0.753 222 E CB 2.301 31.879 29.700 -0.203 0.000 1.213 222 E HN 0.427 nan 8.360 nan 0.000 0.432 223 F N 1.051 120.964 119.950 -0.061 0.000 2.507 223 F HA 0.464 4.992 4.527 0.000 0.000 0.325 223 F C -0.437 175.314 175.800 -0.080 0.000 1.116 223 F CA -0.874 57.093 58.000 -0.056 0.000 0.930 223 F CB 1.767 40.740 39.000 -0.046 0.000 1.146 223 F HN 0.079 nan 8.300 nan 0.000 0.447 224 V N 2.079 122.042 119.914 0.082 0.000 2.577 224 V HA 0.604 4.724 4.120 -0.000 0.000 0.303 224 V C -0.704 175.371 176.094 -0.032 0.000 1.042 224 V CA -0.644 61.642 62.300 -0.024 0.000 0.872 224 V CB 2.124 33.904 31.823 -0.072 0.000 0.998 224 V HN 0.794 nan 8.190 nan 0.000 0.423 225 T N 3.439 117.933 114.554 -0.099 0.000 2.879 225 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 225 T C 0.062 174.589 174.700 -0.288 0.000 0.993 225 T CA -0.302 61.707 62.100 -0.152 0.000 0.975 225 T CB 1.778 70.583 68.868 -0.104 0.000 0.981 225 T HN 0.983 nan 8.240 nan 0.000 0.439 226 A N 2.424 124.973 122.820 -0.451 0.000 2.407 226 A HA 0.864 5.184 4.320 -0.000 0.000 0.248 226 A C 0.340 177.629 177.584 -0.491 0.000 1.082 226 A CA -0.252 51.423 52.037 -0.603 0.000 0.785 226 A CB 0.073 18.320 19.000 -1.257 0.000 1.020 226 A HN 1.271 nan 8.150 nan 0.000 0.489 227 A N -0.291 122.175 122.820 -0.590 0.000 2.581 227 A HA 0.796 5.115 4.320 -0.000 0.000 0.290 227 A C 0.499 177.739 177.584 -0.572 0.000 1.119 227 A CA 0.013 51.696 52.037 -0.590 0.000 0.670 227 A CB 0.384 18.961 19.000 -0.705 0.000 1.280 227 A HN 2.625 nan 8.150 nan 0.000 0.425 228 G N -1.245 107.411 108.800 -0.240 0.000 2.192 228 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.193 228 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.193 228 G C -0.163 174.780 174.900 0.073 0.000 0.999 228 G CA 0.161 45.285 45.100 0.041 0.000 0.659 228 G HN 1.051 nan 8.290 nan 0.000 0.503 229 I N 1.983 122.576 120.570 0.037 0.000 2.498 229 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 229 I C 1.017 177.258 176.117 0.206 0.000 1.032 229 I CA -0.929 60.413 61.300 0.071 0.000 1.073 229 I CB 1.949 39.926 38.000 -0.039 0.000 1.251 229 I HN 0.019 nan 8.210 nan 0.000 0.426 230 T N 0.000 114.627 114.554 0.122 0.000 3.816 230 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 230 T CA 0.000 62.115 62.100 0.025 0.000 1.349 230 T CB 0.000 68.871 68.868 0.005 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658