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 2jg9_1_E DATA FIRST_RESID 92 DATA SEQUENCE TQKIAFSATR TINVPLRRDQ TIRFDHVITN MNNNYEPRSG KFTCKVPGLY DATA SEQUENCE YFTYHASSRG NLcVNLMRGR ERAQKVVTFc DYAYNTFQVT TGGMVLKLEQ DATA SEQUENCE GENVFLQATD KNSLLGMEGA NSIFSGFLLF PDM 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 92 T HA 0.000 nan 4.350 nan 0.000 0.228 92 T C 0.000 174.720 174.700 0.034 0.000 1.109 92 T CA 0.000 62.117 62.100 0.029 0.000 1.349 92 T CB 0.000 68.881 68.868 0.022 0.000 0.612 93 Q N 2.609 122.432 119.800 0.038 0.000 2.452 93 Q HA 0.525 4.864 4.340 -0.003 0.000 0.230 93 Q C 0.069 176.095 176.000 0.044 0.000 1.180 93 Q CA -0.358 55.476 55.803 0.051 0.000 0.914 93 Q CB -0.562 28.212 28.738 0.060 0.000 1.408 93 Q HN 0.706 nan 8.270 nan 0.000 0.520 94 K N 2.531 122.961 120.400 0.050 0.000 2.244 94 K HA 0.520 4.838 4.320 -0.003 0.000 0.263 94 K C -0.681 175.971 176.600 0.087 0.000 1.103 94 K CA -0.127 56.186 56.287 0.044 0.000 0.966 94 K CB 0.361 32.878 32.500 0.028 0.000 1.429 94 K HN 0.665 nan 8.250 nan 0.000 0.434 95 I N 1.926 122.569 120.570 0.121 0.000 2.418 95 I HA 0.586 4.754 4.170 -0.003 0.000 0.287 95 I C -0.519 175.727 176.117 0.216 0.000 1.008 95 I CA -0.900 60.534 61.300 0.222 0.000 1.104 95 I CB 1.835 40.053 38.000 0.362 0.000 1.264 95 I HN 0.516 nan 8.210 nan 0.000 0.438 96 A N 6.452 129.404 122.820 0.220 0.000 2.577 96 A HA 0.826 5.145 4.320 -0.003 0.000 0.297 96 A C -1.400 176.304 177.584 0.200 0.000 1.060 96 A CA -0.485 51.642 52.037 0.150 0.000 0.697 96 A CB 1.557 20.587 19.000 0.051 0.000 1.281 96 A HN 0.710 nan 8.150 nan 0.000 0.402 97 F N -0.293 119.632 119.950 -0.041 0.000 2.613 97 F HA 0.912 5.438 4.527 -0.002 0.000 0.310 97 F C -0.485 175.188 175.800 -0.211 0.000 1.085 97 F CA -0.804 57.136 58.000 -0.099 0.000 0.945 97 F CB 1.909 40.859 39.000 -0.083 0.000 1.298 97 F HN 0.419 nan 8.300 nan 0.000 0.455 98 S N 1.662 117.295 115.700 -0.112 0.000 2.677 98 S HA 0.855 5.323 4.470 -0.003 0.000 0.283 98 S C -1.249 173.345 174.600 -0.010 0.000 1.159 98 S CA -0.423 57.673 58.200 -0.173 0.000 1.001 98 S CB 1.410 64.548 63.200 -0.103 0.000 1.032 98 S HN 1.157 nan 8.310 nan 0.000 0.487 99 A N 2.498 125.322 122.820 0.007 0.000 2.455 99 A HA 0.860 5.178 4.320 -0.003 0.000 0.300 99 A C -0.095 177.694 177.584 0.341 0.000 1.040 99 A CA -0.765 51.377 52.037 0.177 0.000 0.697 99 A CB 1.296 20.423 19.000 0.211 0.000 1.265 99 A HN 0.712 nan 8.150 nan 0.000 0.407 100 T N -0.705 114.117 114.554 0.446 0.000 2.952 100 T HA 0.710 5.058 4.350 -0.003 0.000 0.286 100 T C -0.064 174.945 174.700 0.516 0.000 1.024 100 T CA -0.752 61.662 62.100 0.523 0.000 1.029 100 T CB 1.338 70.431 68.868 0.376 0.000 1.094 100 T HN 0.735 nan 8.240 nan 0.000 0.515 101 R N 0.753 121.477 120.500 0.373 0.000 2.265 101 R HA 0.443 4.781 4.340 -0.003 0.000 0.328 101 R C 0.751 177.095 176.300 0.073 0.000 0.969 101 R CA -0.241 55.902 56.100 0.073 0.000 0.832 101 R CB 0.800 30.930 30.300 -0.283 0.000 1.139 101 R HN 0.999 nan 8.270 nan 0.000 0.457 102 T N 1.970 116.564 114.554 0.067 0.000 3.040 102 T HA 0.215 4.563 4.350 -0.003 0.000 0.266 102 T C 0.710 175.419 174.700 0.015 0.000 1.005 102 T CA -0.295 61.828 62.100 0.039 0.000 0.906 102 T CB 0.193 69.081 68.868 0.033 0.000 1.082 102 T HN 0.289 nan 8.240 nan 0.000 0.531 103 I N 3.774 124.343 120.570 -0.001 0.000 2.662 103 I HA 0.196 4.365 4.170 -0.003 0.000 0.285 103 I C 0.397 176.499 176.117 -0.025 0.000 1.161 103 I CA -0.362 60.928 61.300 -0.017 0.000 1.415 103 I CB -0.308 37.668 38.000 -0.039 0.000 1.385 103 I HN 0.273 nan 8.210 nan 0.000 0.552 104 N N 6.277 124.967 118.700 -0.015 0.000 3.234 104 N HA 0.413 5.151 4.740 -0.003 0.000 0.272 104 N C -1.373 174.125 175.510 -0.020 0.000 1.254 104 N CA -0.043 52.998 53.050 -0.016 0.000 1.087 104 N CB 0.262 38.746 38.487 -0.006 0.000 1.356 104 N HN 0.294 nan 8.380 nan 0.000 0.511 105 V N 2.314 122.210 119.914 -0.030 0.000 2.789 105 V HA 0.367 4.485 4.120 -0.003 0.000 0.300 105 V C -2.085 173.985 176.094 -0.039 0.000 1.184 105 V CA -1.365 60.917 62.300 -0.031 0.000 0.930 105 V CB 2.004 33.809 31.823 -0.029 0.000 1.041 105 V HN 0.374 nan 8.190 nan 0.000 0.430 106 P HA 0.241 nan 4.420 nan 0.000 0.267 106 P C -0.854 176.421 177.300 -0.042 0.000 1.195 106 P CA 0.010 63.086 63.100 -0.039 0.000 0.773 106 P CB 0.503 32.182 31.700 -0.033 0.000 0.837 107 L N 0.749 121.946 121.223 -0.044 0.000 2.325 107 L HA 0.710 5.048 4.340 -0.003 0.000 0.278 107 L C 0.989 177.839 176.870 -0.033 0.000 1.023 107 L CA -0.664 54.150 54.840 -0.043 0.000 0.811 107 L CB 1.366 43.394 42.059 -0.050 0.000 1.249 107 L HN 0.340 nan 8.230 nan 0.000 0.431 108 R N 2.171 122.653 120.500 -0.029 0.000 2.536 108 R HA 0.509 4.847 4.340 -0.003 0.000 0.279 108 R C -0.086 176.204 176.300 -0.017 0.000 1.001 108 R CA -0.779 55.308 56.100 -0.022 0.000 1.027 108 R CB 0.640 30.927 30.300 -0.021 0.000 1.096 108 R HN 0.767 nan 8.270 nan 0.000 0.502 109 R N 1.100 121.593 120.500 -0.012 0.000 2.537 109 R HA -0.032 4.307 4.340 -0.003 0.000 0.281 109 R C -0.776 175.523 176.300 -0.001 0.000 0.988 109 R CA 1.177 57.273 56.100 -0.006 0.000 1.077 109 R CB 0.129 30.426 30.300 -0.005 0.000 0.932 109 R HN 0.924 nan 8.270 nan 0.000 0.409 110 D N 0.494 120.898 120.400 0.007 0.000 2.911 110 D HA -0.231 4.407 4.640 -0.003 0.000 0.199 110 D C -0.378 175.937 176.300 0.024 0.000 1.041 110 D CA 1.474 55.486 54.000 0.020 0.000 1.013 110 D CB -0.714 40.095 40.800 0.015 0.000 1.093 110 D HN 0.789 nan 8.370 nan 0.000 0.431 111 Q N 0.725 120.528 119.800 0.006 0.000 2.314 111 Q HA 0.295 4.633 4.340 -0.003 0.000 0.258 111 Q C -0.449 175.556 176.000 0.008 0.000 0.954 111 Q CA 0.122 55.920 55.803 -0.008 0.000 0.890 111 Q CB 0.713 29.436 28.738 -0.026 0.000 1.210 111 Q HN 0.010 nan 8.270 nan 0.000 0.410 112 T N 5.100 119.644 114.554 -0.016 0.000 2.867 112 T HA 0.151 4.499 4.350 -0.003 0.000 0.297 112 T C 0.212 174.904 174.700 -0.013 0.000 0.989 112 T CA 0.065 62.161 62.100 -0.007 0.000 1.159 112 T CB -0.041 68.715 68.868 -0.187 0.000 0.928 112 T HN 0.453 nan 8.240 nan 0.000 0.538 113 I N 3.892 124.475 120.570 0.021 0.000 2.363 113 I HA 0.216 4.384 4.170 -0.003 0.000 0.292 113 I C 0.970 177.063 176.117 -0.040 0.000 1.075 113 I CA -0.335 60.923 61.300 -0.070 0.000 1.333 113 I CB 0.229 38.166 38.000 -0.105 0.000 1.415 113 I HN 0.406 nan 8.210 nan 0.000 0.502 114 R N 6.270 126.712 120.500 -0.097 0.000 2.298 114 R HA 0.303 4.641 4.340 -0.003 0.000 0.310 114 R C -1.267 174.978 176.300 -0.093 0.000 1.068 114 R CA -0.311 55.795 56.100 0.011 0.000 0.957 114 R CB 0.488 30.783 30.300 -0.009 0.000 1.003 114 R HN 0.351 nan 8.270 nan 0.000 0.454 115 F N 4.963 125.099 119.950 0.310 0.000 2.303 115 F HA 0.128 4.653 4.527 -0.003 0.000 0.368 115 F C 1.051 177.058 175.800 0.344 0.000 1.105 115 F CA -0.668 57.538 58.000 0.343 0.000 1.153 115 F CB 1.217 40.480 39.000 0.440 0.000 1.362 115 F HN 0.656 nan 8.300 nan 0.000 0.511 116 D N 0.528 121.112 120.400 0.307 0.000 2.234 116 D HA -0.153 4.486 4.640 -0.003 0.000 0.205 116 D C 0.444 176.914 176.300 0.283 0.000 0.962 116 D CA 0.758 54.905 54.000 0.245 0.000 0.855 116 D CB -0.148 40.739 40.800 0.145 0.000 0.951 116 D HN 0.426 nan 8.370 nan 0.000 0.500 117 H N 1.315 120.521 119.070 0.227 0.000 2.641 117 H HA 0.329 4.883 4.556 -0.003 0.000 0.295 117 H C -0.931 174.525 175.328 0.214 0.000 1.070 117 H CA -0.616 55.544 56.048 0.186 0.000 1.257 117 H CB 1.491 31.340 29.762 0.146 0.000 1.393 117 H HN -0.133 nan 8.280 nan 0.000 0.464 118 V N 7.478 127.248 119.914 -0.241 0.000 2.455 118 V HA 0.083 4.201 4.120 -0.003 0.000 0.273 118 V C 0.652 176.548 176.094 -0.329 0.000 1.045 118 V CA 0.168 62.387 62.300 -0.135 0.000 0.976 118 V CB 0.272 32.124 31.823 0.049 0.000 0.993 118 V HN 0.848 nan 8.190 nan 0.000 0.475 119 I N 4.820 125.311 120.570 -0.132 0.000 2.429 119 I HA 0.115 4.284 4.170 -0.003 0.000 0.247 119 I C 0.716 176.832 176.117 -0.003 0.000 1.099 119 I CA 0.811 62.086 61.300 -0.042 0.000 1.422 119 I CB 0.233 38.265 38.000 0.053 0.000 1.112 119 I HN 0.636 nan 8.210 nan 0.000 0.430 120 T N 0.360 114.929 114.554 0.024 0.000 2.952 120 T HA 0.327 4.675 4.350 -0.003 0.000 0.305 120 T C -0.664 174.105 174.700 0.115 0.000 1.064 120 T CA -0.421 61.706 62.100 0.046 0.000 1.008 120 T CB 1.787 70.664 68.868 0.016 0.000 1.078 120 T HN -0.051 nan 8.240 nan 0.000 0.459 121 N N 2.511 121.290 118.700 0.132 0.000 2.635 121 N HA 0.191 4.929 4.740 -0.003 0.000 0.252 121 N C -0.779 174.828 175.510 0.162 0.000 1.589 121 N CA -0.268 52.904 53.050 0.203 0.000 0.828 121 N CB 0.205 38.815 38.487 0.204 0.000 1.403 121 N HN 0.616 nan 8.380 nan 0.000 0.518 122 M N 1.010 120.697 119.600 0.145 0.000 2.269 122 M HA 0.059 4.537 4.480 -0.003 0.000 0.350 122 M C 1.169 177.560 176.300 0.152 0.000 1.429 122 M CA 0.650 56.022 55.300 0.119 0.000 1.063 122 M CB 0.175 32.829 32.600 0.090 0.000 1.841 122 M HN 0.427 nan 8.290 nan 0.000 0.455 123 N N 2.058 120.827 118.700 0.115 0.000 2.980 123 N HA -0.225 4.514 4.740 -0.003 0.000 0.219 123 N C -0.640 174.924 175.510 0.091 0.000 0.883 123 N CA 0.782 53.897 53.050 0.109 0.000 1.018 123 N CB -0.507 38.068 38.487 0.146 0.000 1.041 123 N HN 0.987 nan 8.380 nan 0.000 0.592 124 N N 0.246 119.007 118.700 0.102 0.000 2.725 124 N HA -0.189 4.549 4.740 -0.003 0.000 0.251 124 N C -0.285 175.233 175.510 0.013 0.000 1.031 124 N CA 1.019 54.108 53.050 0.065 0.000 0.720 124 N CB -1.163 37.342 38.487 0.029 0.000 0.930 124 N HN 0.516 nan 8.380 nan 0.000 0.543 125 N N -0.415 118.309 118.700 0.040 0.000 2.299 125 N HA -0.016 4.723 4.740 -0.003 0.000 0.187 125 N C 0.032 175.385 175.510 -0.262 0.000 1.099 125 N CA 0.140 53.088 53.050 -0.170 0.000 0.867 125 N CB 0.233 38.570 38.487 -0.251 0.000 0.974 125 N HN 0.429 nan 8.380 nan 0.000 0.477 126 Y N 1.804 122.001 120.300 -0.171 0.000 2.308 126 Y HA 0.313 4.862 4.550 -0.002 0.000 0.329 126 Y C -0.228 175.574 175.900 -0.164 0.000 1.111 126 Y CA -0.991 56.928 58.100 -0.302 0.000 1.179 126 Y CB 0.878 38.974 38.460 -0.606 0.000 1.201 126 Y HN -0.173 nan 8.280 nan 0.000 0.483 127 E N 8.498 128.130 120.200 -0.946 0.000 2.101 127 E HA 0.393 4.741 4.350 -0.003 0.000 0.260 127 E C -2.411 173.731 176.600 -0.763 0.000 0.897 127 E CA -2.955 53.062 56.400 -0.640 0.000 0.744 127 E CB 1.320 30.797 29.700 -0.371 0.000 1.140 127 E HN 0.379 nan 8.360 nan 0.000 0.419 128 P HA -0.100 nan 4.420 nan 0.000 0.222 128 P C 0.735 177.996 177.300 -0.064 0.000 1.147 128 P CA 0.844 63.884 63.100 -0.100 0.000 0.790 128 P CB 0.280 32.042 31.700 0.103 0.000 0.780 129 R N 0.099 120.530 120.500 -0.114 0.000 2.096 129 R HA -0.066 4.272 4.340 -0.003 0.000 0.235 129 R C 2.316 178.560 176.300 -0.094 0.000 1.127 129 R CA 2.089 58.140 56.100 -0.082 0.000 0.968 129 R CB -0.736 29.512 30.300 -0.085 0.000 0.861 129 R HN 0.366 nan 8.270 nan 0.000 0.440 130 S N -1.905 113.705 115.700 -0.150 0.000 2.499 130 S HA 0.178 4.646 4.470 -0.003 0.000 0.225 130 S C 1.452 175.998 174.600 -0.088 0.000 1.050 130 S CA 0.384 58.496 58.200 -0.146 0.000 0.928 130 S CB 1.048 64.130 63.200 -0.196 0.000 0.803 130 S HN 0.450 nan 8.310 nan 0.000 0.506 131 G N 1.308 110.066 108.800 -0.070 0.000 2.141 131 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.242 131 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.242 131 G C -0.219 174.892 174.900 0.353 0.000 0.982 131 G CA 0.122 45.377 45.100 0.258 0.000 0.662 131 G HN 0.592 nan 8.290 nan 0.000 0.527 132 K N -0.337 120.070 120.400 0.012 0.000 2.182 132 K HA 0.603 4.922 4.320 -0.003 0.000 0.262 132 K C -0.696 175.967 176.600 0.104 0.000 0.957 132 K CA -0.980 55.405 56.287 0.162 0.000 0.842 132 K CB 1.723 34.197 32.500 -0.043 0.000 1.099 132 K HN 0.089 nan 8.250 nan 0.000 0.438 133 F N 1.731 121.778 119.950 0.161 0.000 2.410 133 F HA 0.200 4.726 4.527 -0.002 0.000 0.348 133 F C -0.359 175.452 175.800 0.020 0.000 1.106 133 F CA 0.145 58.157 58.000 0.019 0.000 1.163 133 F CB 1.087 40.164 39.000 0.129 0.000 1.129 133 F HN 0.315 nan 8.300 nan 0.000 0.516 134 T N 6.214 120.285 114.554 -0.805 0.000 2.786 134 T HA 0.177 4.526 4.350 -0.003 0.000 0.283 134 T C -0.891 173.304 174.700 -0.843 0.000 0.992 134 T CA -0.470 61.287 62.100 -0.573 0.000 0.954 134 T CB 0.677 69.364 68.868 -0.302 0.000 0.934 134 T HN 0.822 nan 8.240 nan 0.000 0.440 135 C N 4.777 123.817 119.300 -0.435 0.000 2.651 135 C HA 0.261 4.720 4.460 -0.003 0.000 0.410 135 C C 1.477 176.414 174.990 -0.088 0.000 1.372 135 C CA 0.048 58.957 59.018 -0.182 0.000 1.707 135 C CB -1.164 26.622 27.740 0.076 0.000 2.501 135 C HN 0.980 nan 8.230 nan 0.000 0.598 136 K N 3.310 123.691 120.400 -0.031 0.000 2.350 136 K HA 0.168 4.486 4.320 -0.003 0.000 0.196 136 K C -0.100 176.561 176.600 0.101 0.000 1.084 136 K CA 0.501 56.800 56.287 0.020 0.000 0.967 136 K CB 0.478 32.981 32.500 0.005 0.000 0.950 136 K HN 0.546 nan 8.250 nan 0.000 0.512 137 V N 4.368 124.399 119.914 0.196 0.000 2.293 137 V HA 0.219 4.337 4.120 -0.003 0.000 0.275 137 V C -2.559 173.724 176.094 0.315 0.000 1.021 137 V CA -2.182 60.252 62.300 0.224 0.000 0.815 137 V CB 0.830 32.789 31.823 0.228 0.000 1.025 137 V HN 0.006 nan 8.190 nan 0.000 0.448 138 P HA 0.418 nan 4.420 nan 0.000 0.265 138 P C 0.462 177.913 177.300 0.252 0.000 1.193 138 P CA 0.739 63.988 63.100 0.249 0.000 0.765 138 P CB 0.800 32.595 31.700 0.158 0.000 0.823 139 G N 1.588 110.580 108.800 0.320 0.000 2.323 139 G HA2 0.266 4.225 3.960 -0.003 0.000 0.291 139 G HA3 0.266 4.225 3.960 -0.003 0.000 0.291 139 G C -1.900 173.116 174.900 0.192 0.000 1.278 139 G CA -0.844 44.361 45.100 0.174 0.000 0.860 139 G HN 0.406 nan 8.290 nan 0.000 0.504 140 L N 0.631 121.873 121.223 0.032 0.000 2.276 140 L HA 0.628 4.966 4.340 -0.003 0.000 0.286 140 L C -0.859 175.885 176.870 -0.210 0.000 1.061 140 L CA -0.585 54.291 54.840 0.060 0.000 0.807 140 L CB 0.936 43.071 42.059 0.127 0.000 1.177 140 L HN 0.513 nan 8.230 nan 0.000 0.429 141 Y N 1.767 122.054 120.300 -0.022 0.000 2.536 141 Y HA 0.397 4.945 4.550 -0.003 0.000 0.347 141 Y C -0.702 175.024 175.900 -0.289 0.000 1.000 141 Y CA -0.701 57.246 58.100 -0.256 0.000 1.051 141 Y CB 1.929 40.167 38.460 -0.371 0.000 1.259 141 Y HN 0.321 nan 8.280 nan 0.000 0.468 142 Y N 2.274 122.170 120.300 -0.673 0.000 2.352 142 Y HA 0.653 5.200 4.550 -0.004 0.000 0.339 142 Y C -1.863 173.436 175.900 -1.001 0.000 0.992 142 Y CA -1.783 55.893 58.100 -0.707 0.000 1.100 142 Y CB 0.635 38.589 38.460 -0.843 0.000 1.192 142 Y HN 0.452 nan 8.280 nan 0.000 0.458 143 F N 3.135 122.537 119.950 -0.913 0.000 2.522 143 F HA 0.697 5.222 4.527 -0.003 0.000 0.324 143 F C 0.240 175.512 175.800 -0.880 0.000 1.077 143 F CA -0.593 56.959 58.000 -0.747 0.000 0.944 143 F CB 2.411 41.237 39.000 -0.288 0.000 1.175 143 F HN 0.456 nan 8.300 nan 0.000 0.468 144 T N 1.686 116.020 114.554 -0.368 0.000 2.802 144 T HA 0.657 5.005 4.350 -0.003 0.000 0.311 144 T C -2.099 172.584 174.700 -0.029 0.000 1.405 144 T CA -0.564 61.351 62.100 -0.308 0.000 1.016 144 T CB 1.240 69.901 68.868 -0.345 0.000 1.352 144 T HN 0.628 nan 8.240 nan 0.000 0.498 145 Y N 0.393 120.515 120.300 -0.296 0.000 2.592 145 Y HA 0.759 5.308 4.550 -0.001 0.000 0.334 145 Y C -1.539 174.072 175.900 -0.481 0.000 1.136 145 Y CA -1.120 56.857 58.100 -0.205 0.000 1.042 145 Y CB 1.233 39.639 38.460 -0.091 0.000 1.325 145 Y HN 0.701 nan 8.280 nan 0.000 0.457 146 H N 2.087 121.191 119.070 0.057 0.000 2.689 146 H HA 0.802 5.357 4.556 -0.002 0.000 0.346 146 H C -1.297 174.165 175.328 0.222 0.000 1.037 146 H CA -0.699 55.356 56.048 0.011 0.000 1.234 146 H CB 2.097 31.858 29.762 -0.002 0.000 1.572 146 H HN 0.997 nan 8.280 nan 0.000 0.524 147 A N 2.835 125.845 122.820 0.317 0.000 2.319 147 A HA 0.495 4.814 4.320 -0.003 0.000 0.310 147 A C -0.230 177.481 177.584 0.212 0.000 1.152 147 A CA -0.686 51.542 52.037 0.318 0.000 0.783 147 A CB 0.989 20.209 19.000 0.367 0.000 1.184 147 A HN 0.578 nan 8.150 nan 0.000 0.474 148 S N 1.019 116.829 115.700 0.182 0.000 2.584 148 S HA 0.696 5.164 4.470 -0.003 0.000 0.273 148 S C 0.285 174.941 174.600 0.093 0.000 1.311 148 S CA -0.277 58.008 58.200 0.141 0.000 1.034 148 S CB 1.219 64.507 63.200 0.147 0.000 0.939 148 S HN 1.088 nan 8.310 nan 0.000 0.513 149 S N 0.553 116.285 115.700 0.053 0.000 2.570 149 S HA 0.515 4.983 4.470 -0.003 0.000 0.270 149 S C -0.274 174.228 174.600 -0.164 0.000 1.149 149 S CA -0.789 57.396 58.200 -0.025 0.000 0.837 149 S CB 1.439 64.655 63.200 0.027 0.000 1.124 149 S HN 0.733 nan 8.310 nan 0.000 0.465 150 R N 1.195 121.529 120.500 -0.277 0.000 2.476 150 R HA 0.391 4.729 4.340 -0.003 0.000 0.276 150 R C 0.586 176.721 176.300 -0.274 0.000 0.941 150 R CA 0.539 56.341 56.100 -0.497 0.000 1.088 150 R CB 0.336 30.216 30.300 -0.700 0.000 1.216 150 R HN 0.770 nan 8.270 nan 0.000 0.533 151 G N -0.334 108.374 108.800 -0.154 0.000 2.664 151 G HA2 0.129 4.087 3.960 -0.003 0.000 0.303 151 G HA3 0.129 4.087 3.960 -0.003 0.000 0.303 151 G C -1.517 173.337 174.900 -0.077 0.000 1.243 151 G CA -0.799 44.235 45.100 -0.110 0.000 0.826 151 G HN 0.065 nan 8.290 nan 0.000 0.498 152 N N 0.091 118.702 118.700 -0.149 0.000 2.492 152 N HA 0.469 5.207 4.740 -0.003 0.000 0.262 152 N C -0.820 174.652 175.510 -0.063 0.000 1.202 152 N CA 0.016 52.931 53.050 -0.224 0.000 0.926 152 N CB 1.596 39.637 38.487 -0.744 0.000 1.078 152 N HN 0.470 nan 8.380 nan 0.000 0.454 153 L N 2.484 123.766 121.223 0.097 0.000 2.438 153 L HA 0.524 4.862 4.340 -0.003 0.000 0.270 153 L C -1.532 175.459 176.870 0.200 0.000 0.972 153 L CA -0.508 54.401 54.840 0.116 0.000 0.831 153 L CB 1.318 43.444 42.059 0.112 0.000 1.273 153 L HN 0.552 nan 8.230 nan 0.000 0.405 154 c N 3.995 122.685 118.600 0.151 0.000 2.482 154 c HA 0.825 5.393 4.570 -0.003 0.000 0.317 154 c C -0.419 173.726 174.090 0.091 0.000 1.197 154 c CA -0.929 55.494 56.329 0.157 0.000 1.432 154 c CB 1.510 44.112 42.510 0.153 0.000 2.062 154 c HN 0.697 nan 8.230 nan 0.000 0.471 155 V N 4.595 124.567 119.914 0.097 0.000 2.823 155 V HA 0.610 4.728 4.120 -0.003 0.000 0.312 155 V C -1.162 174.936 176.094 0.006 0.000 1.072 155 V CA -0.357 61.948 62.300 0.008 0.000 0.937 155 V CB 2.080 33.835 31.823 -0.113 0.000 1.013 155 V HN 0.918 nan 8.190 nan 0.000 0.430 156 N N 4.465 123.133 118.700 -0.053 0.000 2.421 156 N HA 0.418 5.156 4.740 -0.003 0.000 0.285 156 N C -0.887 174.536 175.510 -0.144 0.000 1.027 156 N CA -0.347 52.647 53.050 -0.093 0.000 0.918 156 N CB 1.960 40.389 38.487 -0.096 0.000 1.152 156 N HN 0.581 nan 8.380 nan 0.000 0.485 157 L N 3.235 124.373 121.223 -0.143 0.000 2.260 157 L HA 0.412 4.751 4.340 -0.003 0.000 0.289 157 L C -0.675 176.021 176.870 -0.290 0.000 1.057 157 L CA -0.057 54.675 54.840 -0.180 0.000 0.811 157 L CB 0.311 42.346 42.059 -0.039 0.000 1.184 157 L HN 0.364 nan 8.230 nan 0.000 0.429 158 M N 5.818 125.118 119.600 -0.500 0.000 2.336 158 M HA 0.508 4.987 4.480 -0.003 0.000 0.342 158 M C -0.274 175.681 176.300 -0.574 0.000 1.128 158 M CA -0.235 54.667 55.300 -0.662 0.000 1.016 158 M CB 1.509 33.309 32.600 -1.333 0.000 1.665 158 M HN 0.672 nan 8.290 nan 0.000 0.445 159 R N 0.625 120.920 120.500 -0.341 0.000 2.854 159 R HA 0.866 5.204 4.340 -0.003 0.000 0.271 159 R C -0.785 175.462 176.300 -0.090 0.000 0.994 159 R CA -0.229 55.754 56.100 -0.195 0.000 0.945 159 R CB 2.233 32.458 30.300 -0.127 0.000 1.194 159 R HN 0.891 nan 8.270 nan 0.000 0.476 160 G N 1.684 110.478 108.800 -0.011 0.000 2.317 160 G HA2 -0.014 3.945 3.960 -0.003 0.000 0.445 160 G HA3 -0.014 3.945 3.960 -0.003 0.000 0.445 160 G C -0.589 174.348 174.900 0.061 0.000 1.486 160 G CA -0.582 44.534 45.100 0.026 0.000 0.991 160 G HN 0.622 nan 8.290 nan 0.000 0.660 161 R N -0.196 120.331 120.500 0.045 0.000 2.072 161 R HA 0.051 4.390 4.340 -0.003 0.000 0.221 161 R C 2.047 178.371 176.300 0.040 0.000 1.166 161 R CA 1.692 57.816 56.100 0.039 0.000 0.917 161 R CB -0.112 30.204 30.300 0.026 0.000 0.815 161 R HN 0.603 nan 8.270 nan 0.000 0.444 162 E N -0.477 119.742 120.200 0.031 0.000 2.201 162 E HA 0.034 4.382 4.350 -0.003 0.000 0.193 162 E C 0.649 177.273 176.600 0.039 0.000 0.957 162 E CA 0.359 56.774 56.400 0.025 0.000 0.858 162 E CB 0.298 30.005 29.700 0.011 0.000 0.816 162 E HN 0.158 nan 8.360 nan 0.000 0.475 163 R N 1.422 121.946 120.500 0.041 0.000 2.295 163 R HA 0.681 5.019 4.340 -0.003 0.000 0.324 163 R C -0.045 176.292 176.300 0.062 0.000 0.968 163 R CA 0.144 56.272 56.100 0.046 0.000 0.837 163 R CB 0.504 30.820 30.300 0.027 0.000 1.133 163 R HN 0.150 nan 8.270 nan 0.000 0.450 164 A N 1.073 123.953 122.820 0.101 0.000 2.322 164 A HA 0.701 5.020 4.320 -0.003 0.000 0.269 164 A C 0.502 178.087 177.584 0.002 0.000 1.094 164 A CA 0.358 52.443 52.037 0.081 0.000 0.807 164 A CB 0.544 19.678 19.000 0.223 0.000 1.047 164 A HN 1.664 nan 8.150 nan 0.000 0.487 165 Q N 0.804 120.567 119.800 -0.061 0.000 2.347 165 Q HA 0.576 4.914 4.340 -0.003 0.000 0.271 165 Q C -0.442 175.484 176.000 -0.123 0.000 1.064 165 Q CA -0.677 55.084 55.803 -0.069 0.000 0.800 165 Q CB 1.000 29.709 28.738 -0.048 0.000 1.304 165 Q HN 0.932 nan 8.270 nan 0.000 0.438 166 K N 1.409 121.743 120.400 -0.111 0.000 2.379 166 K HA 0.351 4.669 4.320 -0.003 0.000 0.284 166 K C 0.113 176.639 176.600 -0.123 0.000 1.044 166 K CA -0.014 56.192 56.287 -0.135 0.000 0.974 166 K CB 0.790 33.227 32.500 -0.106 0.000 0.962 166 K HN 0.479 nan 8.250 nan 0.000 0.474 167 V N 4.216 124.043 119.914 -0.144 0.000 2.341 167 V HA -0.035 4.084 4.120 -0.003 0.000 0.240 167 V C 0.536 176.543 176.094 -0.145 0.000 1.035 167 V CA 1.102 63.330 62.300 -0.120 0.000 1.033 167 V CB 0.363 32.121 31.823 -0.109 0.000 0.678 167 V HN 0.765 nan 8.190 nan 0.000 0.464 168 V N -3.746 116.043 119.914 -0.208 0.000 3.181 168 V HA 0.713 4.832 4.120 -0.003 0.000 0.308 168 V C -0.851 175.027 176.094 -0.359 0.000 1.214 168 V CA -0.448 61.655 62.300 -0.328 0.000 1.053 168 V CB 1.766 33.272 31.823 -0.528 0.000 1.069 168 V HN 0.105 nan 8.190 nan 0.000 0.441 169 T N 2.315 116.637 114.554 -0.387 0.000 2.824 169 T HA 0.746 5.095 4.350 -0.003 0.000 0.282 169 T C -1.195 173.299 174.700 -0.344 0.000 0.993 169 T CA 0.092 62.032 62.100 -0.267 0.000 0.967 169 T CB 0.976 69.770 68.868 -0.124 0.000 0.960 169 T HN 0.501 nan 8.240 nan 0.000 0.441 170 F N 1.707 121.689 119.950 0.053 0.000 2.427 170 F HA 0.538 5.064 4.527 -0.001 0.000 0.346 170 F C 0.361 176.214 175.800 0.088 0.000 1.120 170 F CA -0.820 57.231 58.000 0.084 0.000 1.033 170 F CB 0.913 40.022 39.000 0.182 0.000 1.126 170 F HN 0.446 nan 8.300 nan 0.000 0.462 171 c N 2.226 120.961 118.600 0.224 0.000 2.493 171 c HA 0.687 5.255 4.570 -0.003 0.000 0.326 171 c C -0.844 173.329 174.090 0.138 0.000 1.200 171 c CA -0.619 55.814 56.329 0.174 0.000 1.739 171 c CB 1.696 44.239 42.510 0.055 0.000 2.300 171 c HN 0.744 nan 8.230 nan 0.000 0.500 172 D N 0.870 121.399 120.400 0.216 0.000 2.891 172 D HA 0.336 4.974 4.640 -0.003 0.000 0.224 172 D C -1.548 174.978 176.300 0.377 0.000 1.321 172 D CA -0.243 53.869 54.000 0.186 0.000 0.929 172 D CB 0.920 41.814 40.800 0.155 0.000 1.551 172 D HN 0.369 nan 8.370 nan 0.000 0.574 173 Y N 0.776 121.115 120.300 0.065 0.000 2.403 173 Y HA 0.775 5.323 4.550 -0.004 0.000 0.323 173 Y C 0.481 176.422 175.900 0.068 0.000 1.226 173 Y CA -1.442 56.695 58.100 0.062 0.000 1.235 173 Y CB 1.890 40.385 38.460 0.059 0.000 1.248 173 Y HN 0.435 nan 8.280 nan 0.000 0.489 174 A N 2.022 124.958 122.820 0.194 0.000 2.488 174 A HA 0.536 4.854 4.320 -0.003 0.000 0.295 174 A C -2.434 175.230 177.584 0.134 0.000 1.045 174 A CA -0.626 51.496 52.037 0.143 0.000 0.703 174 A CB 0.911 19.959 19.000 0.080 0.000 1.271 174 A HN 0.629 nan 8.150 nan 0.000 0.400 175 Y N 3.026 123.347 120.300 0.034 0.000 2.328 175 Y HA 0.481 5.029 4.550 -0.004 0.000 0.336 175 Y C 0.620 176.534 175.900 0.023 0.000 0.960 175 Y CA -0.378 57.731 58.100 0.015 0.000 1.134 175 Y CB 1.148 39.626 38.460 0.029 0.000 1.166 175 Y HN 0.919 nan 8.280 nan 0.000 0.464 176 N N 3.155 121.524 118.700 -0.551 0.000 2.707 176 N HA -0.245 4.493 4.740 -0.003 0.000 0.253 176 N C -1.116 174.302 175.510 -0.153 0.000 0.998 176 N CA 1.740 54.512 53.050 -0.462 0.000 0.751 176 N CB -0.802 37.242 38.487 -0.739 0.000 0.920 176 N HN 0.946 nan 8.380 nan 0.000 0.539 177 T N -1.249 113.278 114.554 -0.045 0.000 2.665 177 T HA 0.652 5.000 4.350 -0.003 0.000 0.303 177 T C -1.777 173.004 174.700 0.135 0.000 1.334 177 T CA -0.574 61.602 62.100 0.126 0.000 1.011 177 T CB 0.278 69.220 68.868 0.123 0.000 1.573 177 T HN -0.003 nan 8.240 nan 0.000 0.492 178 F N 1.921 121.876 119.950 0.009 0.000 2.508 178 F HA 0.655 5.181 4.527 -0.002 0.000 0.325 178 F C 0.342 176.163 175.800 0.036 0.000 1.090 178 F CA -0.482 57.529 58.000 0.020 0.000 0.945 178 F CB 2.070 41.079 39.000 0.015 0.000 1.156 178 F HN 0.609 nan 8.300 nan 0.000 0.463 179 Q N 0.922 120.828 119.800 0.177 0.000 2.495 179 Q HA 0.828 5.166 4.340 -0.003 0.000 0.287 179 Q C -2.206 173.873 176.000 0.131 0.000 1.078 179 Q CA -1.194 54.692 55.803 0.138 0.000 0.793 179 Q CB 2.819 31.622 28.738 0.109 0.000 1.459 179 Q HN 0.488 nan 8.270 nan 0.000 0.422 180 V N 0.806 120.789 119.914 0.115 0.000 2.531 180 V HA 0.671 4.790 4.120 -0.003 0.000 0.301 180 V C -1.236 174.916 176.094 0.096 0.000 1.034 180 V CA 0.032 62.401 62.300 0.115 0.000 0.865 180 V CB 1.865 33.754 31.823 0.111 0.000 0.995 180 V HN 0.974 nan 8.190 nan 0.000 0.424 181 T N 4.033 118.643 114.554 0.094 0.000 2.926 181 T HA 0.757 5.105 4.350 -0.003 0.000 0.289 181 T C -0.698 173.930 174.700 -0.120 0.000 1.054 181 T CA 0.033 62.150 62.100 0.029 0.000 1.015 181 T CB 1.882 70.793 68.868 0.071 0.000 1.167 181 T HN 1.026 nan 8.240 nan 0.000 0.526 182 T N -0.071 114.281 114.554 -0.336 0.000 2.889 182 T HA 0.742 5.090 4.350 -0.003 0.000 0.315 182 T C -0.885 173.171 174.700 -1.074 0.000 1.291 182 T CA -0.029 61.596 62.100 -0.792 0.000 1.028 182 T CB 1.265 69.820 68.868 -0.522 0.000 1.235 182 T HN 1.037 nan 8.240 nan 0.000 0.491 183 G N 0.141 107.970 108.800 -1.619 0.000 2.704 183 G HA2 0.753 4.711 3.960 -0.003 0.000 0.293 183 G HA3 0.753 4.711 3.960 -0.003 0.000 0.293 183 G C -0.684 173.707 174.900 -0.849 0.000 1.421 183 G CA -0.205 43.930 45.100 -1.608 0.000 0.870 183 G HN 1.062 nan 8.290 nan 0.000 0.492 184 G N -1.193 107.375 108.800 -0.388 0.000 2.692 184 G HA2 0.726 4.685 3.960 -0.003 0.000 0.291 184 G HA3 0.726 4.685 3.960 -0.003 0.000 0.291 184 G C -1.719 173.245 174.900 0.106 0.000 1.423 184 G CA -0.740 44.267 45.100 -0.155 0.000 0.843 184 G HN 1.018 nan 8.290 nan 0.000 0.486 185 M N 0.628 120.226 119.600 -0.004 0.000 2.346 185 M HA 0.422 4.901 4.480 -0.003 0.000 0.287 185 M C -1.398 175.023 176.300 0.201 0.000 1.100 185 M CA -0.499 54.903 55.300 0.170 0.000 0.950 185 M CB 1.890 34.590 32.600 0.167 0.000 1.815 185 M HN 0.443 nan 8.290 nan 0.000 0.497 186 V N 5.880 125.972 119.914 0.297 0.000 2.461 186 V HA 0.546 4.665 4.120 -0.003 0.000 0.275 186 V C -0.388 175.838 176.094 0.220 0.000 1.047 186 V CA -0.291 62.172 62.300 0.271 0.000 0.955 186 V CB 0.827 32.776 31.823 0.210 0.000 0.988 186 V HN 0.779 nan 8.190 nan 0.000 0.471 187 L N 4.247 125.630 121.223 0.267 0.000 2.370 187 L HA 0.601 4.939 4.340 -0.003 0.000 0.266 187 L C -0.338 176.695 176.870 0.272 0.000 1.002 187 L CA -1.009 53.978 54.840 0.246 0.000 0.818 187 L CB 2.243 44.455 42.059 0.255 0.000 1.325 187 L HN 0.432 nan 8.230 nan 0.000 0.418 188 K N 2.379 122.904 120.400 0.208 0.000 2.262 188 K HA 0.508 4.827 4.320 -0.003 0.000 0.282 188 K C -1.200 175.536 176.600 0.227 0.000 1.066 188 K CA -0.244 56.172 56.287 0.216 0.000 0.901 188 K CB 0.496 33.086 32.500 0.150 0.000 1.089 188 K HN 0.242 nan 8.250 nan 0.000 0.476 189 L N 3.528 124.940 121.223 0.315 0.000 2.325 189 L HA 0.452 4.790 4.340 -0.003 0.000 0.278 189 L C 0.042 177.045 176.870 0.223 0.000 1.023 189 L CA -0.265 54.732 54.840 0.263 0.000 0.811 189 L CB 1.615 43.851 42.059 0.294 0.000 1.249 189 L HN 0.736 nan 8.230 nan 0.000 0.431 190 E N 1.138 121.430 120.200 0.153 0.000 2.232 190 E HA 0.346 4.694 4.350 -0.003 0.000 0.265 190 E C -0.709 175.955 176.600 0.107 0.000 1.001 190 E CA -0.944 55.529 56.400 0.123 0.000 0.870 190 E CB 1.078 30.831 29.700 0.087 0.000 1.175 190 E HN 0.420 nan 8.360 nan 0.000 0.407 191 Q N 0.023 119.876 119.800 0.088 0.000 2.349 191 Q HA 0.044 4.382 4.340 -0.003 0.000 0.287 191 Q C 0.756 176.778 176.000 0.037 0.000 1.044 191 Q CA 1.407 57.248 55.803 0.063 0.000 0.918 191 Q CB 0.718 29.487 28.738 0.051 0.000 1.242 191 Q HN 0.925 nan 8.270 nan 0.000 0.405 192 G N 2.821 111.627 108.800 0.010 0.000 2.267 192 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.257 192 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.257 192 G C 0.053 174.955 174.900 0.002 0.000 0.998 192 G CA 0.279 45.375 45.100 -0.007 0.000 0.620 192 G HN 0.631 nan 8.290 nan 0.000 0.529 193 E N 1.453 121.670 120.200 0.029 0.000 2.376 193 E HA 0.320 4.668 4.350 -0.003 0.000 0.266 193 E C 0.378 177.015 176.600 0.061 0.000 1.009 193 E CA 0.266 56.696 56.400 0.050 0.000 0.902 193 E CB 0.227 29.970 29.700 0.070 0.000 0.972 193 E HN 0.708 nan 8.360 nan 0.000 0.439 194 N N 0.588 119.345 118.700 0.095 0.000 2.456 194 N HA 0.428 5.166 4.740 -0.003 0.000 0.296 194 N C -1.228 174.398 175.510 0.193 0.000 1.102 194 N CA -0.745 52.410 53.050 0.174 0.000 0.924 194 N CB 1.550 40.161 38.487 0.207 0.000 1.186 194 N HN 0.011 nan 8.380 nan 0.000 0.492 195 V N 1.320 121.378 119.914 0.240 0.000 2.656 195 V HA 0.764 4.882 4.120 -0.003 0.000 0.307 195 V C -0.933 175.335 176.094 0.289 0.000 1.051 195 V CA -0.593 61.696 62.300 -0.019 0.000 0.893 195 V CB 0.396 31.947 31.823 -0.453 0.000 0.999 195 V HN 0.836 nan 8.190 nan 0.000 0.426 196 F N 2.306 122.286 119.950 0.050 0.000 2.858 196 F HA 0.748 5.273 4.527 -0.003 0.000 0.319 196 F C -1.735 173.980 175.800 -0.142 0.000 1.166 196 F CA -1.416 56.627 58.000 0.072 0.000 0.899 196 F CB 1.268 40.324 39.000 0.094 0.000 1.332 196 F HN 0.237 nan 8.300 nan 0.000 0.461 197 L N 1.994 123.171 121.223 -0.076 0.000 2.309 197 L HA 0.584 4.922 4.340 -0.003 0.000 0.282 197 L C -0.613 176.303 176.870 0.077 0.000 1.036 197 L CA -0.633 54.098 54.840 -0.181 0.000 0.806 197 L CB 1.752 43.586 42.059 -0.376 0.000 1.220 197 L HN 0.733 nan 8.230 nan 0.000 0.429 198 Q N 1.942 121.749 119.800 0.012 0.000 2.340 198 Q HA 0.664 5.002 4.340 -0.003 0.000 0.268 198 Q C -0.926 175.077 176.000 0.005 0.000 1.031 198 Q CA -0.657 55.193 55.803 0.079 0.000 0.804 198 Q CB 2.440 31.236 28.738 0.095 0.000 1.286 198 Q HN 0.782 nan 8.270 nan 0.000 0.448 199 A N 2.054 124.878 122.820 0.006 0.000 2.313 199 A HA 0.649 4.968 4.320 -0.003 0.000 0.261 199 A C 0.121 177.704 177.584 -0.001 0.000 1.090 199 A CA 0.275 52.305 52.037 -0.010 0.000 0.807 199 A CB 0.657 19.644 19.000 -0.020 0.000 1.055 199 A HN 0.857 nan 8.150 nan 0.000 0.492 200 T N -2.943 111.611 114.554 0.000 0.000 2.693 200 T HA 0.410 4.758 4.350 -0.003 0.000 0.278 200 T C 0.428 175.128 174.700 0.000 0.000 0.994 200 T CA 0.237 62.340 62.100 0.006 0.000 1.033 200 T CB 0.870 69.750 68.868 0.019 0.000 1.342 200 T HN 0.384 nan 8.240 nan 0.000 0.538 201 D N 0.134 120.535 120.400 0.002 0.000 2.263 201 D HA -0.003 4.635 4.640 -0.003 0.000 0.208 201 D C 0.099 176.389 176.300 -0.017 0.000 0.971 201 D CA 0.927 54.923 54.000 -0.007 0.000 0.867 201 D CB -0.161 40.637 40.800 -0.004 0.000 0.929 201 D HN 0.354 nan 8.370 nan 0.000 0.492 202 K N 0.794 121.191 120.400 -0.005 0.000 2.231 202 K HA 0.199 4.518 4.320 -0.003 0.000 0.275 202 K C 0.228 176.822 176.600 -0.010 0.000 1.105 202 K CA -0.276 55.998 56.287 -0.022 0.000 0.931 202 K CB 0.481 32.994 32.500 0.021 0.000 1.296 202 K HN 0.054 nan 8.250 nan 0.000 0.446 203 N N -0.192 118.489 118.700 -0.031 0.000 2.194 203 N HA -0.018 4.720 4.740 -0.003 0.000 0.231 203 N C -0.555 174.933 175.510 -0.037 0.000 1.247 203 N CA -0.410 52.624 53.050 -0.028 0.000 0.884 203 N CB 0.603 39.071 38.487 -0.032 0.000 1.146 203 N HN 0.132 nan 8.380 nan 0.000 0.516 204 S N 1.025 116.697 115.700 -0.045 0.000 2.465 204 S HA 0.280 4.749 4.470 -0.003 0.000 0.307 204 S C -0.518 174.061 174.600 -0.035 0.000 1.187 204 S CA -0.464 57.701 58.200 -0.058 0.000 1.141 204 S CB -0.781 62.369 63.200 -0.084 0.000 1.108 204 S HN 0.427 nan 8.310 nan 0.000 0.525 205 L N 6.497 127.699 121.223 -0.034 0.000 2.436 205 L HA 0.624 4.962 4.340 -0.003 0.000 0.268 205 L C -1.316 175.542 176.870 -0.019 0.000 0.974 205 L CA -0.490 54.343 54.840 -0.011 0.000 0.826 205 L CB 1.631 43.682 42.059 -0.013 0.000 1.291 205 L HN 0.557 nan 8.230 nan 0.000 0.406 206 L N 3.982 125.209 121.223 0.007 0.000 2.331 206 L HA 0.873 5.212 4.340 -0.003 0.000 0.275 206 L C 0.260 177.156 176.870 0.044 0.000 1.022 206 L CA -0.696 54.154 54.840 0.018 0.000 0.812 206 L CB 1.818 43.900 42.059 0.039 0.000 1.257 206 L HN 0.788 nan 8.230 nan 0.000 0.435 207 G N 3.755 112.575 108.800 0.034 0.000 2.782 207 G HA2 0.664 4.622 3.960 -0.003 0.000 0.280 207 G HA3 0.664 4.622 3.960 -0.003 0.000 0.280 207 G C -0.950 173.977 174.900 0.044 0.000 1.526 207 G CA -0.321 44.808 45.100 0.049 0.000 1.083 207 G HN 0.574 nan 8.290 nan 0.000 0.552 208 M N 0.202 119.835 119.600 0.055 0.000 2.790 208 M HA 0.584 5.062 4.480 -0.003 0.000 0.272 208 M C -1.227 175.095 176.300 0.037 0.000 1.168 208 M CA -1.009 54.314 55.300 0.039 0.000 0.829 208 M CB 1.843 34.470 32.600 0.045 0.000 1.675 208 M HN 0.324 nan 8.290 nan 0.000 0.505 209 E N 0.678 120.888 120.200 0.017 0.000 2.417 209 E HA 0.429 4.777 4.350 -0.003 0.000 0.261 209 E C 1.017 177.631 176.600 0.023 0.000 1.000 209 E CA 1.732 58.139 56.400 0.012 0.000 0.919 209 E CB 0.257 29.955 29.700 -0.003 0.000 0.955 209 E HN 1.061 nan 8.360 nan 0.000 0.455 210 G N 2.798 111.614 108.800 0.027 0.000 2.175 210 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.244 210 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.244 210 G C 0.163 175.091 174.900 0.047 0.000 0.982 210 G CA -0.004 45.112 45.100 0.026 0.000 0.641 210 G HN 1.216 nan 8.290 nan 0.000 0.527 211 A N -0.033 122.829 122.820 0.069 0.000 3.044 211 A HA 0.636 4.954 4.320 -0.003 0.000 0.289 211 A C -0.248 177.400 177.584 0.107 0.000 1.236 211 A CA 0.030 52.128 52.037 0.101 0.000 0.871 211 A CB -0.158 18.930 19.000 0.146 0.000 1.424 211 A HN 0.414 nan 8.150 nan 0.000 0.564 212 N N 0.252 119.016 118.700 0.107 0.000 2.463 212 N HA 0.656 5.395 4.740 -0.003 0.000 0.270 212 N C -0.225 175.394 175.510 0.181 0.000 1.205 212 N CA -0.343 52.785 53.050 0.131 0.000 0.974 212 N CB 1.196 39.756 38.487 0.122 0.000 1.197 212 N HN 0.306 nan 8.380 nan 0.000 0.504 213 S N 0.613 116.457 115.700 0.239 0.000 2.532 213 S HA 0.531 5.000 4.470 -0.003 0.000 0.299 213 S C -0.971 173.936 174.600 0.512 0.000 1.105 213 S CA -0.584 57.830 58.200 0.357 0.000 1.018 213 S CB 0.720 64.120 63.200 0.334 0.000 1.021 213 S HN 0.407 nan 8.310 nan 0.000 0.483 214 I N 2.881 123.726 120.570 0.459 0.000 2.828 214 I HA 0.698 4.866 4.170 -0.003 0.000 0.302 214 I C -2.005 174.130 176.117 0.031 0.000 1.101 214 I CA -0.998 60.477 61.300 0.291 0.000 1.031 214 I CB 1.720 39.844 38.000 0.207 0.000 1.231 214 I HN 0.611 nan 8.210 nan 0.000 0.427 215 F N 5.405 125.040 119.950 -0.524 0.000 2.561 215 F HA 0.695 5.220 4.527 -0.004 0.000 0.313 215 F C -1.222 174.310 175.800 -0.447 0.000 1.126 215 F CA -0.598 57.016 58.000 -0.644 0.000 0.918 215 F CB 1.909 40.091 39.000 -1.363 0.000 1.199 215 F HN 0.350 nan 8.300 nan 0.000 0.444 216 S N 2.286 117.535 115.700 -0.751 0.000 2.588 216 S HA 0.962 5.430 4.470 -0.003 0.000 0.275 216 S C -0.666 173.062 174.600 -1.454 0.000 1.130 216 S CA -0.572 56.949 58.200 -1.132 0.000 0.855 216 S CB 2.067 64.988 63.200 -0.464 0.000 1.116 216 S HN 1.094 nan 8.310 nan 0.000 0.472 217 G N 0.918 108.637 108.800 -1.801 0.000 2.673 217 G HA2 0.742 4.701 3.960 -0.003 0.000 0.292 217 G HA3 0.742 4.701 3.960 -0.003 0.000 0.292 217 G C -1.847 172.570 174.900 -0.806 0.000 1.450 217 G CA -0.723 43.521 45.100 -1.428 0.000 0.837 217 G HN 0.776 nan 8.290 nan 0.000 0.505 218 F N -0.520 119.059 119.950 -0.619 0.000 2.665 218 F HA 0.708 5.232 4.527 -0.004 0.000 0.308 218 F C -1.091 174.562 175.800 -0.244 0.000 1.112 218 F CA -1.604 56.213 58.000 -0.305 0.000 0.972 218 F CB 1.413 40.262 39.000 -0.252 0.000 1.295 218 F HN 0.553 nan 8.300 nan 0.000 0.440 219 L N 3.490 124.697 121.223 -0.026 0.000 2.455 219 L HA 0.332 4.670 4.340 -0.003 0.000 0.272 219 L C -0.339 176.346 176.870 -0.307 0.000 1.174 219 L CA 0.196 54.753 54.840 -0.471 0.000 0.869 219 L CB 0.692 42.532 42.059 -0.365 0.000 1.130 219 L HN 0.926 nan 8.230 nan 0.000 0.474 220 L N 4.151 125.074 121.223 -0.501 0.000 2.276 220 L HA 0.294 4.632 4.340 -0.003 0.000 0.194 220 L C -0.326 175.911 176.870 -1.056 0.000 1.099 220 L CA 0.302 54.706 54.840 -0.726 0.000 0.800 220 L CB -0.004 41.666 42.059 -0.649 0.000 0.994 220 L HN 0.464 nan 8.230 nan 0.000 0.475 221 F N 0.074 119.943 119.950 -0.134 0.000 2.585 221 F HA 0.406 4.932 4.527 -0.003 0.000 0.319 221 F C -2.485 173.253 175.800 -0.103 0.000 1.165 221 F CA -2.353 55.594 58.000 -0.088 0.000 0.949 221 F CB 0.964 39.937 39.000 -0.045 0.000 1.218 221 F HN -0.197 nan 8.300 nan 0.000 0.453 222 P HA 0.472 nan 4.420 nan 0.000 0.275 222 P C 0.168 177.522 177.300 0.090 0.000 1.228 222 P CA 1.100 64.232 63.100 0.055 0.000 0.786 222 P CB 1.532 33.263 31.700 0.051 0.000 0.927 223 D N -1.989 118.465 120.400 0.091 0.000 1.648 223 D HA 0.231 4.869 4.640 -0.003 0.000 0.262 223 D C 0.334 176.690 176.300 0.093 0.000 0.527 223 D CA 1.000 55.049 54.000 0.082 0.000 1.187 223 D CB -1.487 39.355 40.800 0.069 0.000 1.442 223 D HN 0.794 nan 8.370 nan 0.000 0.801 224 M N 0.000 119.664 119.600 0.107 0.000 2.572 224 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 224 M CA 0.000 nan 55.300 nan 0.000 0.988 224 M CB 0.000 nan 32.600 nan 0.000 1.302 224 M HN 0.000 nan 8.290 nan 0.000 0.411