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 2jg8_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 0.000 174.714 174.700 0.023 0.000 1.109 92 T CA 0.000 62.112 62.100 0.020 0.000 1.349 92 T CB 0.000 68.882 68.868 0.023 0.000 0.612 93 Q N 2.359 122.170 119.800 0.018 0.000 2.636 93 Q HA 0.429 4.763 4.340 -0.010 0.000 0.233 93 Q C -0.905 175.121 176.000 0.044 0.000 1.143 93 Q CA 0.071 55.902 55.803 0.047 0.000 0.969 93 Q CB 0.526 29.293 28.738 0.049 0.000 1.185 93 Q HN 0.301 nan 8.270 nan 0.000 0.546 94 K N 2.732 123.159 120.400 0.045 0.000 2.183 94 K HA 0.336 4.651 4.320 -0.010 0.000 0.272 94 K C -0.494 176.157 176.600 0.086 0.000 1.113 94 K CA 0.110 56.421 56.287 0.040 0.000 0.949 94 K CB 0.326 32.840 32.500 0.024 0.000 1.365 94 K HN 0.442 nan 8.250 nan 0.000 0.420 95 I N 2.312 122.953 120.570 0.118 0.000 2.439 95 I HA 0.472 4.637 4.170 -0.010 0.000 0.285 95 I C -0.593 175.656 176.117 0.220 0.000 1.021 95 I CA -0.640 60.793 61.300 0.222 0.000 1.091 95 I CB 1.839 40.050 38.000 0.352 0.000 1.242 95 I HN 0.525 nan 8.210 nan 0.000 0.439 96 A N 6.351 129.299 122.820 0.214 0.000 2.566 96 A HA 0.874 5.188 4.320 -0.010 0.000 0.297 96 A C -1.436 176.256 177.584 0.180 0.000 1.059 96 A CA -0.478 51.636 52.037 0.128 0.000 0.691 96 A CB 1.503 20.509 19.000 0.009 0.000 1.282 96 A HN 0.665 nan 8.150 nan 0.000 0.401 97 F N -0.441 119.484 119.950 -0.042 0.000 2.619 97 F HA 0.890 5.413 4.527 -0.007 0.000 0.308 97 F C -0.606 175.065 175.800 -0.215 0.000 1.097 97 F CA -0.757 57.180 58.000 -0.104 0.000 0.953 97 F CB 1.757 40.704 39.000 -0.090 0.000 1.287 97 F HN 0.386 nan 8.300 nan 0.000 0.446 98 S N 1.803 117.448 115.700 -0.092 0.000 2.614 98 S HA 0.890 5.354 4.470 -0.010 0.000 0.288 98 S C -1.142 173.446 174.600 -0.021 0.000 1.137 98 S CA -0.517 57.592 58.200 -0.153 0.000 0.992 98 S CB 1.551 64.685 63.200 -0.110 0.000 1.026 98 S HN 1.123 nan 8.310 nan 0.000 0.486 99 A N 2.400 125.214 122.820 -0.011 0.000 2.422 99 A HA 0.832 5.147 4.320 -0.010 0.000 0.302 99 A C -0.026 177.741 177.584 0.304 0.000 1.041 99 A CA -0.815 51.296 52.037 0.124 0.000 0.708 99 A CB 1.069 20.121 19.000 0.087 0.000 1.257 99 A HN 0.711 nan 8.150 nan 0.000 0.414 100 T N -0.515 114.275 114.554 0.394 0.000 2.927 100 T HA 0.668 5.013 4.350 -0.010 0.000 0.281 100 T C 0.050 175.049 174.700 0.498 0.000 0.998 100 T CA -0.717 61.671 62.100 0.481 0.000 1.019 100 T CB 1.186 70.268 68.868 0.356 0.000 1.061 100 T HN 0.750 nan 8.240 nan 0.000 0.518 101 R N 0.803 121.525 120.500 0.371 0.000 2.255 101 R HA 0.433 4.768 4.340 -0.010 0.000 0.326 101 R C 0.693 177.033 176.300 0.067 0.000 0.986 101 R CA -0.307 55.836 56.100 0.072 0.000 0.847 101 R CB 0.627 30.749 30.300 -0.296 0.000 1.111 101 R HN 0.985 nan 8.270 nan 0.000 0.452 102 T N 1.751 116.338 114.554 0.055 0.000 3.084 102 T HA 0.266 4.610 4.350 -0.010 0.000 0.270 102 T C 0.584 175.286 174.700 0.004 0.000 1.008 102 T CA -0.364 61.751 62.100 0.026 0.000 0.900 102 T CB 0.209 69.082 68.868 0.008 0.000 1.084 102 T HN 0.297 nan 8.240 nan 0.000 0.538 103 I N 3.728 124.291 120.570 -0.013 0.000 2.363 103 I HA 0.299 4.463 4.170 -0.010 0.000 0.292 103 I C 0.300 176.398 176.117 -0.032 0.000 1.075 103 I CA -0.426 60.859 61.300 -0.025 0.000 1.333 103 I CB 0.176 38.151 38.000 -0.042 0.000 1.415 103 I HN 0.219 nan 8.210 nan 0.000 0.502 104 N N 7.078 125.766 118.700 -0.020 0.000 3.131 104 N HA 0.146 4.880 4.740 -0.010 0.000 0.312 104 N C -1.001 174.494 175.510 -0.025 0.000 1.433 104 N CA -0.083 52.954 53.050 -0.022 0.000 1.141 104 N CB 0.368 38.850 38.487 -0.009 0.000 1.431 104 N HN 0.241 nan 8.380 nan 0.000 0.523 105 V N 2.546 122.439 119.914 -0.034 0.000 2.370 105 V HA 0.393 4.508 4.120 -0.010 0.000 0.279 105 V C -1.873 174.196 176.094 -0.041 0.000 1.029 105 V CA -1.644 60.635 62.300 -0.034 0.000 0.870 105 V CB 1.295 33.097 31.823 -0.034 0.000 0.984 105 V HN 0.300 nan 8.190 nan 0.000 0.451 106 P HA 0.134 nan 4.420 nan 0.000 0.260 106 P C -0.347 176.928 177.300 -0.041 0.000 1.185 106 P CA 0.091 63.168 63.100 -0.040 0.000 0.763 106 P CB 0.291 31.970 31.700 -0.034 0.000 0.776 107 L N 2.391 123.586 121.223 -0.047 0.000 2.397 107 L HA 0.491 4.826 4.340 -0.010 0.000 0.271 107 L C 1.406 178.255 176.870 -0.035 0.000 1.148 107 L CA -0.008 54.805 54.840 -0.046 0.000 0.825 107 L CB 0.309 42.336 42.059 -0.054 0.000 1.117 107 L HN 0.372 nan 8.230 nan 0.000 0.456 108 R N 2.768 123.250 120.500 -0.030 0.000 2.643 108 R HA 0.513 4.847 4.340 -0.010 0.000 0.272 108 R C -0.058 176.232 176.300 -0.017 0.000 0.995 108 R CA -0.784 55.303 56.100 -0.023 0.000 1.032 108 R CB 0.483 30.770 30.300 -0.021 0.000 1.126 108 R HN 0.697 nan 8.270 nan 0.000 0.505 109 R N 0.750 121.243 120.500 -0.012 0.000 2.638 109 R HA 0.023 4.357 4.340 -0.010 0.000 0.268 109 R C -0.504 175.796 176.300 0.000 0.000 1.006 109 R CA 1.397 57.494 56.100 -0.004 0.000 1.088 109 R CB 0.212 30.511 30.300 -0.002 0.000 0.950 109 R HN 0.974 nan 8.270 nan 0.000 0.419 110 D N -0.026 120.379 120.400 0.009 0.000 2.946 110 D HA -0.228 4.407 4.640 -0.010 0.000 0.202 110 D C -0.427 175.887 176.300 0.024 0.000 1.068 110 D CA 1.189 55.202 54.000 0.022 0.000 1.011 110 D CB -0.762 40.048 40.800 0.017 0.000 1.105 110 D HN 0.623 nan 8.370 nan 0.000 0.425 111 Q N 0.548 120.352 119.800 0.007 0.000 2.286 111 Q HA 0.315 4.650 4.340 -0.010 0.000 0.257 111 Q C -0.413 175.590 176.000 0.005 0.000 0.941 111 Q CA 0.026 55.824 55.803 -0.008 0.000 0.912 111 Q CB 0.696 29.420 28.738 -0.024 0.000 1.192 111 Q HN 0.068 nan 8.270 nan 0.000 0.410 112 T N 4.788 119.331 114.554 -0.019 0.000 2.888 112 T HA 0.176 4.520 4.350 -0.010 0.000 0.301 112 T C 0.306 174.999 174.700 -0.012 0.000 1.001 112 T CA 0.042 62.134 62.100 -0.013 0.000 1.147 112 T CB 0.106 68.858 68.868 -0.194 0.000 0.931 112 T HN 0.458 nan 8.240 nan 0.000 0.541 113 I N 3.627 124.215 120.570 0.029 0.000 2.322 113 I HA 0.226 4.390 4.170 -0.010 0.000 0.292 113 I C 0.987 177.107 176.117 0.005 0.000 1.060 113 I CA -0.363 60.907 61.300 -0.049 0.000 1.309 113 I CB 0.387 38.331 38.000 -0.092 0.000 1.415 113 I HN 0.389 nan 8.210 nan 0.000 0.492 114 R N 6.327 126.786 120.500 -0.067 0.000 2.298 114 R HA 0.317 4.652 4.340 -0.010 0.000 0.310 114 R C -1.368 174.908 176.300 -0.041 0.000 1.068 114 R CA -0.322 55.807 56.100 0.049 0.000 0.957 114 R CB 0.525 30.831 30.300 0.011 0.000 1.003 114 R HN 0.338 nan 8.270 nan 0.000 0.454 115 F N 4.642 124.770 119.950 0.297 0.000 2.293 115 F HA 0.150 4.672 4.527 -0.009 0.000 0.370 115 F C 0.991 176.995 175.800 0.340 0.000 1.090 115 F CA -0.829 57.365 58.000 0.323 0.000 1.133 115 F CB 1.341 40.582 39.000 0.401 0.000 1.360 115 F HN 0.613 nan 8.300 nan 0.000 0.489 116 D N 0.158 120.759 120.400 0.336 0.000 2.323 116 D HA -0.132 4.502 4.640 -0.010 0.000 0.209 116 D C 0.297 176.783 176.300 0.310 0.000 0.973 116 D CA 0.641 54.802 54.000 0.267 0.000 0.874 116 D CB 0.008 40.905 40.800 0.161 0.000 0.930 116 D HN 0.452 nan 8.370 nan 0.000 0.521 117 H N 1.389 120.598 119.070 0.232 0.000 2.638 117 H HA 0.314 4.863 4.556 -0.010 0.000 0.303 117 H C -0.711 174.739 175.328 0.203 0.000 1.034 117 H CA -0.693 55.465 56.048 0.184 0.000 1.225 117 H CB 1.740 31.590 29.762 0.146 0.000 1.394 117 H HN -0.094 nan 8.280 nan 0.000 0.477 118 V N 6.563 126.406 119.914 -0.119 0.000 2.488 118 V HA 0.129 4.243 4.120 -0.010 0.000 0.277 118 V C 0.658 176.597 176.094 -0.258 0.000 1.046 118 V CA 0.090 62.345 62.300 -0.076 0.000 0.986 118 V CB 0.389 32.265 31.823 0.088 0.000 0.989 118 V HN 0.819 nan 8.190 nan 0.000 0.475 119 I N 4.033 124.531 120.570 -0.120 0.000 2.628 119 I HA 0.126 4.290 4.170 -0.010 0.000 0.255 119 I C 0.779 176.876 176.117 -0.032 0.000 1.119 119 I CA 0.727 61.978 61.300 -0.080 0.000 1.448 119 I CB 0.114 38.109 38.000 -0.008 0.000 1.133 119 I HN 0.719 nan 8.210 nan 0.000 0.438 120 T N 0.668 115.221 114.554 -0.002 0.000 2.916 120 T HA 0.336 4.680 4.350 -0.010 0.000 0.305 120 T C -0.555 174.202 174.700 0.097 0.000 1.119 120 T CA -0.436 61.680 62.100 0.025 0.000 1.008 120 T CB 2.209 71.075 68.868 -0.004 0.000 1.129 120 T HN -0.019 nan 8.240 nan 0.000 0.480 121 N N 1.931 120.703 118.700 0.119 0.000 2.658 121 N HA 0.148 4.882 4.740 -0.010 0.000 0.238 121 N C -0.963 174.642 175.510 0.157 0.000 1.495 121 N CA -0.238 52.928 53.050 0.194 0.000 0.883 121 N CB 0.127 38.731 38.487 0.195 0.000 1.463 121 N HN 0.619 nan 8.380 nan 0.000 0.531 122 M N 0.991 120.675 119.600 0.141 0.000 2.246 122 M HA 0.109 4.583 4.480 -0.010 0.000 0.350 122 M C 1.164 177.551 176.300 0.146 0.000 1.406 122 M CA 0.571 55.939 55.300 0.113 0.000 1.089 122 M CB 0.190 32.839 32.600 0.081 0.000 1.782 122 M HN 0.430 nan 8.290 nan 0.000 0.457 123 N N 1.713 120.480 118.700 0.112 0.000 2.980 123 N HA -0.236 4.498 4.740 -0.010 0.000 0.219 123 N C -0.161 175.408 175.510 0.098 0.000 0.883 123 N CA 0.573 53.690 53.050 0.110 0.000 1.018 123 N CB -0.407 38.169 38.487 0.147 0.000 1.041 123 N HN 0.953 nan 8.380 nan 0.000 0.592 124 N N 0.640 119.406 118.700 0.111 0.000 2.705 124 N HA -0.177 4.557 4.740 -0.010 0.000 0.255 124 N C -0.258 175.275 175.510 0.039 0.000 1.008 124 N CA 1.097 54.197 53.050 0.083 0.000 0.742 124 N CB -0.961 37.553 38.487 0.046 0.000 0.906 124 N HN 0.476 nan 8.380 nan 0.000 0.541 125 N N -0.539 118.203 118.700 0.071 0.000 2.254 125 N HA 0.001 4.736 4.740 -0.010 0.000 0.190 125 N C -0.187 175.195 175.510 -0.214 0.000 1.107 125 N CA 0.044 53.026 53.050 -0.114 0.000 0.869 125 N CB 0.220 38.620 38.487 -0.144 0.000 0.983 125 N HN 0.456 nan 8.380 nan 0.000 0.487 126 Y N 1.413 121.626 120.300 -0.145 0.000 2.334 126 Y HA 0.389 4.934 4.550 -0.008 0.000 0.328 126 Y C -0.402 175.408 175.900 -0.149 0.000 1.130 126 Y CA -0.980 56.962 58.100 -0.264 0.000 1.163 126 Y CB 1.112 39.228 38.460 -0.573 0.000 1.207 126 Y HN -0.192 nan 8.280 nan 0.000 0.471 127 E N 7.892 127.533 120.200 -0.932 0.000 2.149 127 E HA 0.411 4.756 4.350 -0.010 0.000 0.255 127 E C -2.497 173.625 176.600 -0.798 0.000 0.888 127 E CA -2.984 53.036 56.400 -0.632 0.000 0.742 127 E CB 1.457 30.929 29.700 -0.380 0.000 1.164 127 E HN 0.396 nan 8.360 nan 0.000 0.422 128 P HA -0.010 nan 4.420 nan 0.000 0.230 128 P C 0.615 177.896 177.300 -0.032 0.000 1.158 128 P CA 0.637 63.703 63.100 -0.057 0.000 0.769 128 P CB 0.306 32.111 31.700 0.175 0.000 0.807 129 R N -0.426 120.015 120.500 -0.099 0.000 2.236 129 R HA 0.055 4.389 4.340 -0.010 0.000 0.208 129 R C 1.824 178.072 176.300 -0.088 0.000 1.036 129 R CA 1.496 57.557 56.100 -0.066 0.000 1.001 129 R CB -0.170 30.090 30.300 -0.066 0.000 0.896 129 R HN 0.336 nan 8.270 nan 0.000 0.464 130 S N -2.386 113.228 115.700 -0.144 0.000 2.613 130 S HA 0.201 4.665 4.470 -0.010 0.000 0.235 130 S C 1.325 175.870 174.600 -0.093 0.000 1.073 130 S CA 0.361 58.474 58.200 -0.146 0.000 0.899 130 S CB 1.236 64.312 63.200 -0.205 0.000 0.818 130 S HN 0.315 nan 8.310 nan 0.000 0.484 131 G N 1.391 110.141 108.800 -0.083 0.000 2.144 131 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.218 131 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.218 131 G C -0.270 174.803 174.900 0.289 0.000 0.988 131 G CA -0.032 45.212 45.100 0.241 0.000 0.659 131 G HN 0.573 nan 8.290 nan 0.000 0.522 132 K N -0.263 120.086 120.400 -0.085 0.000 2.182 132 K HA 0.622 4.936 4.320 -0.010 0.000 0.262 132 K C -0.819 175.786 176.600 0.009 0.000 0.957 132 K CA -0.917 55.404 56.287 0.057 0.000 0.842 132 K CB 1.770 34.186 32.500 -0.141 0.000 1.099 132 K HN 0.117 nan 8.250 nan 0.000 0.438 133 F N 1.488 121.507 119.950 0.115 0.000 2.404 133 F HA 0.302 4.825 4.527 -0.008 0.000 0.339 133 F C -0.530 175.279 175.800 0.015 0.000 1.105 133 F CA 0.018 58.019 58.000 0.002 0.000 1.087 133 F CB 1.390 40.428 39.000 0.062 0.000 1.143 133 F HN 0.306 nan 8.300 nan 0.000 0.491 134 T N 5.832 119.873 114.554 -0.855 0.000 2.841 134 T HA 0.196 4.541 4.350 -0.010 0.000 0.285 134 T C -1.108 173.116 174.700 -0.794 0.000 0.991 134 T CA -0.497 61.262 62.100 -0.568 0.000 0.966 134 T CB 0.864 69.552 68.868 -0.300 0.000 0.962 134 T HN 0.845 nan 8.240 nan 0.000 0.438 135 C N 4.319 123.381 119.300 -0.396 0.000 2.629 135 C HA 0.319 4.773 4.460 -0.010 0.000 0.410 135 C C 1.552 176.496 174.990 -0.076 0.000 1.339 135 C CA 0.126 59.044 59.018 -0.167 0.000 1.810 135 C CB -0.836 26.933 27.740 0.049 0.000 2.549 135 C HN 1.001 nan 8.230 nan 0.000 0.589 136 K N 2.978 123.377 120.400 -0.002 0.000 2.306 136 K HA 0.192 4.507 4.320 -0.010 0.000 0.200 136 K C -0.147 176.518 176.600 0.108 0.000 1.083 136 K CA 0.575 56.884 56.287 0.036 0.000 0.959 136 K CB 0.490 33.011 32.500 0.035 0.000 0.994 136 K HN 0.548 nan 8.250 nan 0.000 0.492 137 V N 4.450 124.483 119.914 0.199 0.000 2.313 137 V HA 0.227 4.341 4.120 -0.010 0.000 0.278 137 V C -2.497 173.778 176.094 0.302 0.000 1.017 137 V CA -2.140 60.292 62.300 0.219 0.000 0.823 137 V CB 1.077 33.028 31.823 0.213 0.000 1.010 137 V HN 0.070 nan 8.190 nan 0.000 0.443 138 P HA 0.422 nan 4.420 nan 0.000 0.267 138 P C 0.427 177.879 177.300 0.253 0.000 1.200 138 P CA 0.713 63.958 63.100 0.242 0.000 0.772 138 P CB 0.723 32.515 31.700 0.154 0.000 0.855 139 G N 0.861 109.844 108.800 0.305 0.000 2.345 139 G HA2 0.194 4.149 3.960 -0.010 0.000 0.285 139 G HA3 0.194 4.149 3.960 -0.010 0.000 0.285 139 G C -1.926 173.100 174.900 0.210 0.000 1.297 139 G CA -0.899 44.312 45.100 0.184 0.000 0.875 139 G HN 0.433 nan 8.290 nan 0.000 0.506 140 L N 0.632 121.892 121.223 0.061 0.000 2.276 140 L HA 0.633 4.967 4.340 -0.010 0.000 0.286 140 L C -0.784 175.972 176.870 -0.191 0.000 1.061 140 L CA -0.604 54.290 54.840 0.090 0.000 0.807 140 L CB 0.913 43.097 42.059 0.208 0.000 1.177 140 L HN 0.520 nan 8.230 nan 0.000 0.429 141 Y N 1.907 122.188 120.300 -0.033 0.000 2.536 141 Y HA 0.402 4.946 4.550 -0.009 0.000 0.347 141 Y C -0.681 174.983 175.900 -0.393 0.000 1.000 141 Y CA -0.662 57.249 58.100 -0.316 0.000 1.051 141 Y CB 1.876 40.088 38.460 -0.414 0.000 1.259 141 Y HN 0.320 nan 8.280 nan 0.000 0.468 142 Y N 2.503 122.290 120.300 -0.854 0.000 2.352 142 Y HA 0.641 5.186 4.550 -0.008 0.000 0.339 142 Y C -1.879 173.411 175.900 -1.016 0.000 0.992 142 Y CA -1.924 55.683 58.100 -0.822 0.000 1.100 142 Y CB 0.613 38.470 38.460 -1.004 0.000 1.192 142 Y HN 0.458 nan 8.280 nan 0.000 0.458 143 F N 3.137 122.603 119.950 -0.806 0.000 2.522 143 F HA 0.681 5.203 4.527 -0.008 0.000 0.324 143 F C 0.146 175.487 175.800 -0.766 0.000 1.077 143 F CA -0.671 56.945 58.000 -0.639 0.000 0.944 143 F CB 2.460 41.340 39.000 -0.201 0.000 1.175 143 F HN 0.431 nan 8.300 nan 0.000 0.468 144 T N 2.114 116.493 114.554 -0.290 0.000 2.885 144 T HA 0.596 4.941 4.350 -0.010 0.000 0.322 144 T C -2.033 172.664 174.700 -0.005 0.000 1.387 144 T CA -0.574 61.355 62.100 -0.286 0.000 1.041 144 T CB 1.016 69.636 68.868 -0.414 0.000 1.287 144 T HN 0.590 nan 8.240 nan 0.000 0.491 145 Y N 1.214 121.376 120.300 -0.230 0.000 2.562 145 Y HA 0.794 5.340 4.550 -0.007 0.000 0.345 145 Y C -1.217 174.442 175.900 -0.402 0.000 1.045 145 Y CA -1.119 56.888 58.100 -0.156 0.000 1.028 145 Y CB 1.425 39.850 38.460 -0.058 0.000 1.297 145 Y HN 0.646 nan 8.280 nan 0.000 0.463 146 H N 2.200 121.338 119.070 0.114 0.000 2.658 146 H HA 0.777 5.327 4.556 -0.010 0.000 0.337 146 H C -1.208 174.282 175.328 0.271 0.000 1.009 146 H CA -0.714 55.373 56.048 0.065 0.000 1.231 146 H CB 1.967 31.750 29.762 0.034 0.000 1.508 146 H HN 0.985 nan 8.280 nan 0.000 0.517 147 A N 2.932 125.975 122.820 0.372 0.000 2.331 147 A HA 0.486 4.800 4.320 -0.010 0.000 0.320 147 A C -0.097 177.624 177.584 0.227 0.000 1.138 147 A CA -0.677 51.564 52.037 0.339 0.000 0.790 147 A CB 1.084 20.299 19.000 0.359 0.000 1.206 147 A HN 0.593 nan 8.150 nan 0.000 0.470 148 S N 0.903 116.719 115.700 0.193 0.000 2.584 148 S HA 0.658 5.122 4.470 -0.010 0.000 0.273 148 S C 0.317 174.981 174.600 0.105 0.000 1.311 148 S CA -0.092 58.202 58.200 0.155 0.000 1.034 148 S CB 1.030 64.328 63.200 0.163 0.000 0.939 148 S HN 1.218 nan 8.310 nan 0.000 0.513 149 S N 1.113 116.853 115.700 0.066 0.000 2.565 149 S HA 0.525 4.989 4.470 -0.010 0.000 0.269 149 S C -0.392 174.104 174.600 -0.172 0.000 1.153 149 S CA -0.815 57.370 58.200 -0.025 0.000 0.835 149 S CB 1.432 64.642 63.200 0.016 0.000 1.122 149 S HN 0.713 nan 8.310 nan 0.000 0.462 150 R N 1.283 121.610 120.500 -0.288 0.000 2.535 150 R HA 0.377 4.711 4.340 -0.010 0.000 0.323 150 R C 0.542 176.673 176.300 -0.281 0.000 0.979 150 R CA 0.518 56.316 56.100 -0.504 0.000 1.120 150 R CB 0.351 30.202 30.300 -0.747 0.000 1.306 150 R HN 0.806 nan 8.270 nan 0.000 0.540 151 G N -0.267 108.433 108.800 -0.167 0.000 2.753 151 G HA2 0.163 4.117 3.960 -0.010 0.000 0.303 151 G HA3 0.163 4.117 3.960 -0.010 0.000 0.303 151 G C -1.450 173.397 174.900 -0.089 0.000 1.242 151 G CA -0.724 44.302 45.100 -0.125 0.000 0.810 151 G HN 0.083 nan 8.290 nan 0.000 0.515 152 N N 0.269 118.872 118.700 -0.163 0.000 2.497 152 N HA 0.489 5.224 4.740 -0.010 0.000 0.271 152 N C -0.935 174.516 175.510 -0.097 0.000 1.142 152 N CA -0.001 52.893 53.050 -0.260 0.000 0.965 152 N CB 1.702 39.757 38.487 -0.720 0.000 1.077 152 N HN 0.442 nan 8.380 nan 0.000 0.462 153 L N 2.412 123.674 121.223 0.065 0.000 2.436 153 L HA 0.520 4.854 4.340 -0.010 0.000 0.268 153 L C -1.527 175.460 176.870 0.196 0.000 0.974 153 L CA -0.453 54.448 54.840 0.102 0.000 0.826 153 L CB 1.451 43.568 42.059 0.097 0.000 1.291 153 L HN 0.537 nan 8.230 nan 0.000 0.406 154 c N 4.180 122.870 118.600 0.150 0.000 2.396 154 c HA 0.812 5.376 4.570 -0.010 0.000 0.321 154 c C -0.415 173.735 174.090 0.099 0.000 1.233 154 c CA -0.895 55.531 56.329 0.162 0.000 1.440 154 c CB 1.452 44.056 42.510 0.156 0.000 2.110 154 c HN 0.596 nan 8.230 nan 0.000 0.473 155 V N 4.419 124.406 119.914 0.121 0.000 2.555 155 V HA 0.458 4.572 4.120 -0.010 0.000 0.302 155 V C -0.530 175.592 176.094 0.048 0.000 1.038 155 V CA -0.482 61.838 62.300 0.033 0.000 0.887 155 V CB 1.937 33.692 31.823 -0.113 0.000 0.991 155 V HN 0.797 nan 8.190 nan 0.000 0.434 156 N N 3.370 122.060 118.700 -0.016 0.000 2.434 156 N HA 0.392 5.126 4.740 -0.010 0.000 0.272 156 N C -0.695 174.760 175.510 -0.091 0.000 1.040 156 N CA -0.451 52.571 53.050 -0.047 0.000 0.956 156 N CB 1.804 40.257 38.487 -0.056 0.000 1.108 156 N HN 0.534 nan 8.380 nan 0.000 0.481 157 L N 3.734 124.911 121.223 -0.078 0.000 2.278 157 L HA 0.368 4.703 4.340 -0.010 0.000 0.287 157 L C -0.618 176.104 176.870 -0.246 0.000 1.072 157 L CA 0.075 54.841 54.840 -0.123 0.000 0.819 157 L CB 0.171 42.238 42.059 0.014 0.000 1.176 157 L HN 0.360 nan 8.230 nan 0.000 0.435 158 M N 6.104 125.425 119.600 -0.465 0.000 2.268 158 M HA 0.482 4.957 4.480 -0.010 0.000 0.344 158 M C -0.359 175.564 176.300 -0.630 0.000 1.106 158 M CA -0.219 54.691 55.300 -0.651 0.000 1.010 158 M CB 1.440 33.313 32.600 -1.212 0.000 1.649 158 M HN 0.611 nan 8.290 nan 0.000 0.443 159 R N 0.861 121.143 120.500 -0.363 0.000 2.750 159 R HA 0.843 5.178 4.340 -0.010 0.000 0.281 159 R C -0.573 175.657 176.300 -0.117 0.000 0.972 159 R CA -0.152 55.815 56.100 -0.221 0.000 0.912 159 R CB 2.100 32.320 30.300 -0.133 0.000 1.187 159 R HN 0.924 nan 8.270 nan 0.000 0.464 160 G N 2.096 110.876 108.800 -0.033 0.000 2.369 160 G HA2 0.031 3.985 3.960 -0.010 0.000 0.293 160 G HA3 0.031 3.985 3.960 -0.010 0.000 0.293 160 G C -1.060 173.878 174.900 0.063 0.000 1.301 160 G CA -0.746 44.364 45.100 0.018 0.000 0.913 160 G HN 0.598 nan 8.290 nan 0.000 0.540 161 R N -0.608 119.924 120.500 0.054 0.000 1.752 161 R HA 0.361 4.695 4.340 -0.010 0.000 0.123 161 R C 2.098 178.433 176.300 0.059 0.000 1.996 161 R CA 0.257 56.388 56.100 0.052 0.000 1.800 161 R CB -0.339 29.979 30.300 0.030 0.000 1.356 161 R HN 0.501 nan 8.270 nan 0.000 0.507 162 E N 1.903 122.124 120.200 0.034 0.000 2.033 162 E HA -0.169 4.175 4.350 -0.010 0.000 0.199 162 E C 0.338 176.964 176.600 0.042 0.000 1.011 162 E CA 1.413 57.829 56.400 0.026 0.000 0.815 162 E CB -0.065 29.643 29.700 0.014 0.000 0.755 162 E HN 0.294 nan 8.360 nan 0.000 0.451 163 R N 0.966 121.491 120.500 0.043 0.000 2.423 163 R HA 0.585 4.920 4.340 -0.010 0.000 0.293 163 R C -0.347 175.986 176.300 0.054 0.000 1.196 163 R CA -0.330 55.799 56.100 0.048 0.000 1.262 163 R CB 0.807 31.124 30.300 0.027 0.000 1.116 163 R HN -0.047 nan 8.270 nan 0.000 0.566 164 A N 3.037 125.916 122.820 0.098 0.000 2.462 164 A HA 0.167 4.482 4.320 -0.010 0.000 0.243 164 A C 0.094 177.675 177.584 -0.005 0.000 1.076 164 A CA -0.082 51.990 52.037 0.058 0.000 0.773 164 A CB 0.448 19.520 19.000 0.120 0.000 1.010 164 A HN 0.504 nan 8.150 nan 0.000 0.493 165 Q N 0.904 120.672 119.800 -0.052 0.000 2.306 165 Q HA 0.303 4.637 4.340 -0.010 0.000 0.265 165 Q C -0.196 175.739 176.000 -0.108 0.000 1.022 165 Q CA -0.644 55.123 55.803 -0.059 0.000 0.853 165 Q CB 1.965 30.680 28.738 -0.039 0.000 1.327 165 Q HN 0.839 nan 8.270 nan 0.000 0.449 166 K N 0.219 120.562 120.400 -0.096 0.000 2.326 166 K HA 0.220 4.535 4.320 -0.010 0.000 0.275 166 K C -0.127 176.411 176.600 -0.104 0.000 1.018 166 K CA -0.248 55.968 56.287 -0.119 0.000 0.962 166 K CB 0.781 33.224 32.500 -0.095 0.000 0.953 166 K HN 0.266 nan 8.250 nan 0.000 0.475 167 V N 2.668 122.512 119.914 -0.117 0.000 2.490 167 V HA 0.002 4.116 4.120 -0.010 0.000 0.238 167 V C 0.625 176.653 176.094 -0.111 0.000 1.056 167 V CA 0.995 63.241 62.300 -0.091 0.000 1.075 167 V CB 0.532 32.310 31.823 -0.075 0.000 0.746 167 V HN 0.817 nan 8.190 nan 0.000 0.479 168 V N -3.525 116.298 119.914 -0.152 0.000 3.188 168 V HA 0.705 4.819 4.120 -0.010 0.000 0.305 168 V C -0.861 175.068 176.094 -0.275 0.000 1.232 168 V CA -0.435 61.712 62.300 -0.255 0.000 1.043 168 V CB 1.727 33.298 31.823 -0.421 0.000 1.068 168 V HN 0.110 nan 8.190 nan 0.000 0.439 169 T N 2.518 116.881 114.554 -0.317 0.000 2.792 169 T HA 0.729 5.074 4.350 -0.010 0.000 0.280 169 T C -1.109 173.416 174.700 -0.292 0.000 0.990 169 T CA 0.126 62.103 62.100 -0.205 0.000 0.960 169 T CB 0.828 69.637 68.868 -0.098 0.000 0.939 169 T HN 0.493 nan 8.240 nan 0.000 0.439 170 F N 1.823 121.813 119.950 0.066 0.000 2.427 170 F HA 0.510 5.031 4.527 -0.009 0.000 0.346 170 F C 0.346 176.207 175.800 0.100 0.000 1.120 170 F CA -0.818 57.239 58.000 0.096 0.000 1.033 170 F CB 0.905 40.019 39.000 0.191 0.000 1.126 170 F HN 0.438 nan 8.300 nan 0.000 0.462 171 c N 2.575 121.317 118.600 0.237 0.000 2.417 171 c HA 0.590 5.154 4.570 -0.010 0.000 0.324 171 c C -0.813 173.375 174.090 0.162 0.000 1.240 171 c CA -0.716 55.728 56.329 0.192 0.000 1.632 171 c CB 1.362 43.915 42.510 0.072 0.000 2.241 171 c HN 0.693 nan 8.230 nan 0.000 0.499 172 D N 1.386 121.935 120.400 0.249 0.000 2.736 172 D HA 0.351 4.985 4.640 -0.010 0.000 0.243 172 D C -1.503 175.032 176.300 0.391 0.000 1.304 172 D CA -0.239 53.894 54.000 0.221 0.000 0.934 172 D CB 1.008 41.912 40.800 0.172 0.000 1.382 172 D HN 0.397 nan 8.370 nan 0.000 0.571 173 Y N 0.778 121.118 120.300 0.067 0.000 2.387 173 Y HA 0.691 5.235 4.550 -0.010 0.000 0.330 173 Y C 0.417 176.359 175.900 0.070 0.000 1.133 173 Y CA -1.469 56.669 58.100 0.064 0.000 1.152 173 Y CB 1.972 40.468 38.460 0.060 0.000 1.215 173 Y HN 0.388 nan 8.280 nan 0.000 0.466 174 A N 3.103 126.028 122.820 0.175 0.000 2.408 174 A HA 0.544 4.858 4.320 -0.010 0.000 0.295 174 A C -2.298 175.361 177.584 0.126 0.000 1.040 174 A CA -0.630 51.484 52.037 0.128 0.000 0.707 174 A CB 0.716 19.750 19.000 0.057 0.000 1.235 174 A HN 0.649 nan 8.150 nan 0.000 0.418 175 Y N 3.466 123.777 120.300 0.019 0.000 2.575 175 Y HA 0.434 4.978 4.550 -0.010 0.000 0.326 175 Y C 0.551 176.454 175.900 0.006 0.000 0.979 175 Y CA -0.167 57.934 58.100 0.002 0.000 1.286 175 Y CB 0.635 39.108 38.460 0.022 0.000 1.093 175 Y HN 0.896 nan 8.280 nan 0.000 0.501 176 N N 3.016 121.555 118.700 -0.269 0.000 2.771 176 N HA -0.205 4.530 4.740 -0.010 0.000 0.249 176 N C -1.262 174.226 175.510 -0.037 0.000 1.069 176 N CA 1.508 54.429 53.050 -0.214 0.000 0.688 176 N CB -1.079 37.228 38.487 -0.300 0.000 0.928 176 N HN 0.835 nan 8.380 nan 0.000 0.551 177 T N -0.803 113.741 114.554 -0.017 0.000 2.733 177 T HA 0.559 4.903 4.350 -0.010 0.000 0.312 177 T C -1.662 173.074 174.700 0.060 0.000 1.590 177 T CA -0.585 61.577 62.100 0.103 0.000 1.005 177 T CB 0.130 69.069 68.868 0.117 0.000 1.528 177 T HN 0.033 nan 8.240 nan 0.000 0.496 178 F N 2.723 122.687 119.950 0.024 0.000 2.404 178 F HA 0.632 5.153 4.527 -0.010 0.000 0.339 178 F C 0.708 176.535 175.800 0.044 0.000 1.105 178 F CA -0.282 57.736 58.000 0.030 0.000 1.087 178 F CB 1.735 40.750 39.000 0.024 0.000 1.143 178 F HN 0.644 nan 8.300 nan 0.000 0.491 179 Q N 0.993 120.896 119.800 0.171 0.000 2.495 179 Q HA 0.813 5.147 4.340 -0.010 0.000 0.287 179 Q C -2.143 173.941 176.000 0.139 0.000 1.078 179 Q CA -1.220 54.666 55.803 0.139 0.000 0.793 179 Q CB 2.667 31.469 28.738 0.106 0.000 1.459 179 Q HN 0.473 nan 8.270 nan 0.000 0.422 180 V N 0.944 120.933 119.914 0.124 0.000 2.531 180 V HA 0.621 4.735 4.120 -0.010 0.000 0.301 180 V C -1.158 175.000 176.094 0.107 0.000 1.034 180 V CA 0.013 62.389 62.300 0.126 0.000 0.865 180 V CB 1.786 33.681 31.823 0.121 0.000 0.995 180 V HN 0.976 nan 8.190 nan 0.000 0.424 181 T N 4.164 118.783 114.554 0.108 0.000 2.940 181 T HA 0.756 5.100 4.350 -0.010 0.000 0.288 181 T C -0.596 174.053 174.700 -0.085 0.000 1.045 181 T CA 0.029 62.157 62.100 0.047 0.000 1.018 181 T CB 1.823 70.747 68.868 0.093 0.000 1.151 181 T HN 1.011 nan 8.240 nan 0.000 0.529 182 T N -0.067 114.301 114.554 -0.310 0.000 2.889 182 T HA 0.712 5.057 4.350 -0.010 0.000 0.315 182 T C -0.925 173.125 174.700 -1.084 0.000 1.291 182 T CA -0.080 61.570 62.100 -0.749 0.000 1.028 182 T CB 1.224 69.796 68.868 -0.493 0.000 1.235 182 T HN 1.017 nan 8.240 nan 0.000 0.491 183 G N 0.200 108.041 108.800 -1.598 0.000 2.690 183 G HA2 0.761 4.715 3.960 -0.010 0.000 0.293 183 G HA3 0.761 4.715 3.960 -0.010 0.000 0.293 183 G C -0.671 173.754 174.900 -0.791 0.000 1.399 183 G CA -0.233 43.911 45.100 -1.593 0.000 0.890 183 G HN 1.034 nan 8.290 nan 0.000 0.485 184 G N -1.187 107.417 108.800 -0.326 0.000 2.704 184 G HA2 0.734 4.688 3.960 -0.010 0.000 0.293 184 G HA3 0.734 4.688 3.960 -0.010 0.000 0.293 184 G C -1.580 173.405 174.900 0.143 0.000 1.421 184 G CA -0.740 44.288 45.100 -0.120 0.000 0.870 184 G HN 1.091 nan 8.290 nan 0.000 0.492 185 M N 0.939 120.583 119.600 0.074 0.000 2.346 185 M HA 0.439 4.913 4.480 -0.010 0.000 0.287 185 M C -1.544 174.921 176.300 0.276 0.000 1.100 185 M CA -0.376 55.059 55.300 0.224 0.000 0.950 185 M CB 1.976 34.703 32.600 0.210 0.000 1.815 185 M HN 0.443 nan 8.290 nan 0.000 0.497 186 V N 6.030 126.135 119.914 0.318 0.000 2.432 186 V HA 0.509 4.623 4.120 -0.010 0.000 0.271 186 V C -0.431 175.798 176.094 0.226 0.000 1.046 186 V CA -0.222 62.239 62.300 0.268 0.000 0.945 186 V CB 0.780 32.715 31.823 0.186 0.000 0.992 186 V HN 0.783 nan 8.190 nan 0.000 0.471 187 L N 4.830 126.217 121.223 0.273 0.000 2.386 187 L HA 0.562 4.896 4.340 -0.010 0.000 0.271 187 L C -0.090 176.948 176.870 0.279 0.000 0.993 187 L CA -0.720 54.276 54.840 0.260 0.000 0.819 187 L CB 2.198 44.429 42.059 0.286 0.000 1.294 187 L HN 0.505 nan 8.230 nan 0.000 0.414 188 K N 2.676 123.203 120.400 0.211 0.000 2.276 188 K HA 0.493 4.808 4.320 -0.010 0.000 0.285 188 K C -1.295 175.442 176.600 0.227 0.000 1.062 188 K CA -0.515 55.901 56.287 0.214 0.000 0.918 188 K CB 0.714 33.300 32.500 0.144 0.000 1.055 188 K HN 0.275 nan 8.250 nan 0.000 0.477 189 L N 3.702 125.107 121.223 0.303 0.000 2.346 189 L HA 0.408 4.742 4.340 -0.010 0.000 0.274 189 L C -0.241 176.760 176.870 0.219 0.000 1.007 189 L CA -0.405 54.589 54.840 0.256 0.000 0.818 189 L CB 1.785 44.015 42.059 0.284 0.000 1.284 189 L HN 0.681 nan 8.230 nan 0.000 0.424 190 E N 1.099 121.388 120.200 0.149 0.000 2.232 190 E HA 0.276 4.620 4.350 -0.010 0.000 0.264 190 E C -0.851 175.811 176.600 0.103 0.000 0.973 190 E CA -0.889 55.583 56.400 0.120 0.000 0.849 190 E CB 1.151 30.902 29.700 0.084 0.000 1.198 190 E HN 0.457 nan 8.360 nan 0.000 0.407 191 Q N -0.405 119.447 119.800 0.086 0.000 2.315 191 Q HA 0.199 4.533 4.340 -0.010 0.000 0.289 191 Q C 0.821 176.842 176.000 0.034 0.000 1.044 191 Q CA 1.455 57.294 55.803 0.061 0.000 0.920 191 Q CB 0.081 28.851 28.738 0.053 0.000 1.214 191 Q HN 0.789 nan 8.270 nan 0.000 0.392 192 G N 2.878 111.683 108.800 0.007 0.000 2.234 192 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.260 192 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.260 192 G C -0.220 174.679 174.900 -0.002 0.000 0.987 192 G CA 0.290 45.384 45.100 -0.009 0.000 0.625 192 G HN 0.651 nan 8.290 nan 0.000 0.532 193 E N 1.211 121.424 120.200 0.022 0.000 2.366 193 E HA 0.304 4.648 4.350 -0.010 0.000 0.266 193 E C 0.316 176.944 176.600 0.046 0.000 1.015 193 E CA -0.122 56.303 56.400 0.041 0.000 0.906 193 E CB 0.208 29.945 29.700 0.060 0.000 0.979 193 E HN 0.624 nan 8.360 nan 0.000 0.443 194 N N 1.191 119.940 118.700 0.082 0.000 2.515 194 N HA 0.343 5.077 4.740 -0.010 0.000 0.279 194 N C -1.185 174.420 175.510 0.158 0.000 1.164 194 N CA -0.507 52.638 53.050 0.158 0.000 0.982 194 N CB 1.443 40.096 38.487 0.277 0.000 1.170 194 N HN 0.070 nan 8.380 nan 0.000 0.474 195 V N 2.071 122.118 119.914 0.221 0.000 2.709 195 V HA 0.682 4.796 4.120 -0.010 0.000 0.308 195 V C -0.991 175.263 176.094 0.266 0.000 1.062 195 V CA -0.590 61.683 62.300 -0.045 0.000 0.901 195 V CB 0.626 32.105 31.823 -0.574 0.000 1.003 195 V HN 0.734 nan 8.190 nan 0.000 0.425 196 F N 2.704 122.678 119.950 0.040 0.000 2.858 196 F HA 0.768 5.289 4.527 -0.010 0.000 0.319 196 F C -1.887 173.838 175.800 -0.126 0.000 1.166 196 F CA -1.384 56.666 58.000 0.083 0.000 0.899 196 F CB 1.259 40.320 39.000 0.101 0.000 1.332 196 F HN 0.258 nan 8.300 nan 0.000 0.461 197 L N 1.887 123.111 121.223 0.002 0.000 2.325 197 L HA 0.616 4.950 4.340 -0.010 0.000 0.278 197 L C -0.755 176.181 176.870 0.110 0.000 1.023 197 L CA -0.709 54.049 54.840 -0.136 0.000 0.811 197 L CB 1.853 43.689 42.059 -0.372 0.000 1.249 197 L HN 0.791 nan 8.230 nan 0.000 0.431 198 Q N 2.111 121.930 119.800 0.032 0.000 2.323 198 Q HA 0.665 4.999 4.340 -0.010 0.000 0.271 198 Q C -1.193 174.814 176.000 0.012 0.000 1.048 198 Q CA -0.670 55.184 55.803 0.084 0.000 0.792 198 Q CB 2.432 31.248 28.738 0.130 0.000 1.280 198 Q HN 0.769 nan 8.270 nan 0.000 0.441 199 A N 2.186 125.012 122.820 0.009 0.000 2.313 199 A HA 0.631 4.945 4.320 -0.010 0.000 0.261 199 A C 0.201 177.786 177.584 0.002 0.000 1.090 199 A CA 0.430 52.461 52.037 -0.009 0.000 0.807 199 A CB 0.658 19.645 19.000 -0.021 0.000 1.055 199 A HN 0.889 nan 8.150 nan 0.000 0.492 200 T N -2.567 111.989 114.554 0.002 0.000 2.645 200 T HA 0.406 4.750 4.350 -0.010 0.000 0.273 200 T C 0.530 175.232 174.700 0.003 0.000 0.960 200 T CA 0.435 62.541 62.100 0.009 0.000 1.051 200 T CB 0.654 69.537 68.868 0.024 0.000 1.366 200 T HN 0.433 nan 8.240 nan 0.000 0.536 201 D N 0.297 120.701 120.400 0.007 0.000 2.178 201 D HA -0.014 4.620 4.640 -0.010 0.000 0.201 201 D C -0.016 176.276 176.300 -0.014 0.000 0.980 201 D CA 1.005 55.004 54.000 -0.002 0.000 0.842 201 D CB -0.061 40.741 40.800 0.004 0.000 0.948 201 D HN 0.308 nan 8.370 nan 0.000 0.472 202 K N 0.834 121.232 120.400 -0.003 0.000 2.250 202 K HA 0.234 4.548 4.320 -0.010 0.000 0.280 202 K C -0.227 176.365 176.600 -0.014 0.000 1.098 202 K CA -0.313 55.959 56.287 -0.025 0.000 0.916 202 K CB 0.632 33.132 32.500 0.001 0.000 1.209 202 K HN 0.140 nan 8.250 nan 0.000 0.461 203 N N -0.204 118.476 118.700 -0.034 0.000 2.299 203 N HA -0.008 4.726 4.740 -0.010 0.000 0.246 203 N C -0.633 174.853 175.510 -0.041 0.000 1.254 203 N CA -0.459 52.572 53.050 -0.031 0.000 0.879 203 N CB 0.647 39.114 38.487 -0.034 0.000 1.214 203 N HN 0.151 nan 8.380 nan 0.000 0.510 204 S N 1.060 116.732 115.700 -0.047 0.000 2.437 204 S HA 0.355 4.819 4.470 -0.010 0.000 0.304 204 S C -0.597 173.980 174.600 -0.038 0.000 1.167 204 S CA -0.525 57.639 58.200 -0.059 0.000 1.106 204 S CB -0.650 62.499 63.200 -0.085 0.000 1.099 204 S HN 0.440 nan 8.310 nan 0.000 0.524 205 L N 6.687 127.887 121.223 -0.039 0.000 2.476 205 L HA 0.603 4.937 4.340 -0.010 0.000 0.269 205 L C -1.563 175.295 176.870 -0.020 0.000 0.965 205 L CA -0.377 54.452 54.840 -0.018 0.000 0.845 205 L CB 1.549 43.588 42.059 -0.033 0.000 1.259 205 L HN 0.564 nan 8.230 nan 0.000 0.403 206 L N 4.365 125.595 121.223 0.011 0.000 2.322 206 L HA 0.877 5.212 4.340 -0.010 0.000 0.279 206 L C 0.496 177.394 176.870 0.046 0.000 1.036 206 L CA -0.466 54.390 54.840 0.027 0.000 0.807 206 L CB 1.890 43.985 42.059 0.061 0.000 1.226 206 L HN 0.824 nan 8.230 nan 0.000 0.433 207 G N 4.232 113.052 108.800 0.034 0.000 2.883 207 G HA2 0.674 4.628 3.960 -0.010 0.000 0.285 207 G HA3 0.674 4.628 3.960 -0.010 0.000 0.285 207 G C -0.875 174.053 174.900 0.046 0.000 1.526 207 G CA -0.328 44.800 45.100 0.046 0.000 1.062 207 G HN 0.529 nan 8.290 nan 0.000 0.550 208 M N 0.310 119.947 119.600 0.061 0.000 2.643 208 M HA 0.562 5.037 4.480 -0.010 0.000 0.276 208 M C -0.239 176.087 176.300 0.044 0.000 1.200 208 M CA -1.049 54.277 55.300 0.043 0.000 0.863 208 M CB 1.747 34.374 32.600 0.045 0.000 1.711 208 M HN 0.316 nan 8.290 nan 0.000 0.492 209 E N 1.325 121.539 120.200 0.022 0.000 0.798 209 E HA 0.033 4.377 4.350 -0.010 0.000 0.190 209 E C 0.984 177.598 176.600 0.023 0.000 0.482 209 E CA 2.205 58.616 56.400 0.018 0.000 0.438 209 E CB -1.323 28.379 29.700 0.004 0.000 1.041 209 E HN 1.140 nan 8.360 nan 0.000 0.238 210 G N 1.176 109.991 108.800 0.025 0.000 2.284 210 G HA2 -0.180 3.774 3.960 -0.010 0.000 0.216 210 G HA3 -0.180 3.774 3.960 -0.010 0.000 0.216 210 G C 0.356 175.278 174.900 0.036 0.000 1.009 210 G CA -0.337 44.773 45.100 0.016 0.000 0.625 210 G HN 1.406 nan 8.290 nan 0.000 0.501 211 A N 0.415 123.275 122.820 0.066 0.000 3.200 211 A HA 0.623 4.937 4.320 -0.010 0.000 0.274 211 A C -0.259 177.393 177.584 0.114 0.000 1.220 211 A CA 0.068 52.168 52.037 0.105 0.000 0.904 211 A CB -0.393 18.699 19.000 0.154 0.000 1.415 211 A HN 0.434 nan 8.150 nan 0.000 0.630 212 N N 0.382 119.149 118.700 0.111 0.000 2.503 212 N HA 0.527 5.261 4.740 -0.010 0.000 0.267 212 N C -0.128 175.494 175.510 0.186 0.000 1.214 212 N CA -0.056 53.076 53.050 0.138 0.000 0.959 212 N CB 0.915 39.480 38.487 0.131 0.000 1.142 212 N HN 0.320 nan 8.380 nan 0.000 0.455 213 S N 0.912 116.754 115.700 0.237 0.000 2.502 213 S HA 0.541 5.005 4.470 -0.010 0.000 0.304 213 S C -0.761 174.154 174.600 0.525 0.000 1.097 213 S CA -0.597 57.816 58.200 0.356 0.000 1.045 213 S CB 0.837 64.218 63.200 0.301 0.000 1.019 213 S HN 0.394 nan 8.310 nan 0.000 0.481 214 I N 2.840 123.718 120.570 0.514 0.000 2.769 214 I HA 0.661 4.825 4.170 -0.010 0.000 0.298 214 I C -2.004 174.190 176.117 0.128 0.000 1.128 214 I CA -0.952 60.562 61.300 0.357 0.000 1.031 214 I CB 1.704 39.853 38.000 0.249 0.000 1.235 214 I HN 0.606 nan 8.210 nan 0.000 0.423 215 F N 5.651 125.335 119.950 -0.442 0.000 2.539 215 F HA 0.703 5.224 4.527 -0.010 0.000 0.318 215 F C -1.183 174.426 175.800 -0.319 0.000 1.135 215 F CA -0.632 57.027 58.000 -0.568 0.000 0.915 215 F CB 1.876 40.063 39.000 -1.356 0.000 1.176 215 F HN 0.352 nan 8.300 nan 0.000 0.440 216 S N 2.286 117.636 115.700 -0.584 0.000 2.588 216 S HA 0.968 5.432 4.470 -0.010 0.000 0.275 216 S C -0.694 173.092 174.600 -1.357 0.000 1.130 216 S CA -0.626 56.945 58.200 -1.048 0.000 0.855 216 S CB 2.064 64.986 63.200 -0.464 0.000 1.116 216 S HN 1.087 nan 8.310 nan 0.000 0.472 217 G N 1.008 108.728 108.800 -1.799 0.000 2.702 217 G HA2 0.673 4.628 3.960 -0.010 0.000 0.296 217 G HA3 0.673 4.628 3.960 -0.010 0.000 0.296 217 G C -1.673 172.747 174.900 -0.801 0.000 1.463 217 G CA -0.749 43.525 45.100 -1.375 0.000 0.890 217 G HN 0.728 nan 8.290 nan 0.000 0.534 218 F N 0.004 119.560 119.950 -0.657 0.000 2.631 218 F HA 0.783 5.305 4.527 -0.009 0.000 0.308 218 F C -0.990 174.649 175.800 -0.269 0.000 1.097 218 F CA -1.702 56.100 58.000 -0.331 0.000 0.952 218 F CB 1.720 40.558 39.000 -0.270 0.000 1.307 218 F HN 0.517 nan 8.300 nan 0.000 0.450 219 L N 3.248 124.411 121.223 -0.101 0.000 2.410 219 L HA 0.350 4.684 4.340 -0.010 0.000 0.273 219 L C -0.331 176.328 176.870 -0.351 0.000 1.152 219 L CA 0.151 54.647 54.840 -0.572 0.000 0.855 219 L CB 0.797 42.604 42.059 -0.420 0.000 1.129 219 L HN 0.932 nan 8.230 nan 0.000 0.463 220 L N 4.517 125.426 121.223 -0.523 0.000 2.189 220 L HA 0.284 4.619 4.340 -0.010 0.000 0.199 220 L C -0.324 175.941 176.870 -1.007 0.000 1.074 220 L CA 0.408 54.825 54.840 -0.704 0.000 0.783 220 L CB 0.004 41.655 42.059 -0.680 0.000 0.955 220 L HN 0.463 nan 8.230 nan 0.000 0.460 221 F N -0.670 119.187 119.950 -0.156 0.000 2.588 221 F HA 0.412 4.932 4.527 -0.011 0.000 0.318 221 F C -2.617 173.115 175.800 -0.114 0.000 1.155 221 F CA -2.358 55.582 58.000 -0.100 0.000 0.967 221 F CB 0.958 39.924 39.000 -0.057 0.000 1.236 221 F HN -0.280 nan 8.300 nan 0.000 0.455 222 P HA 0.181 nan 4.420 nan 0.000 0.279 222 P C -0.905 176.448 177.300 0.090 0.000 1.239 222 P CA -0.380 62.755 63.100 0.059 0.000 0.789 222 P CB 0.798 32.528 31.700 0.050 0.000 0.933 223 D N 1.512 121.966 120.400 0.090 0.000 2.434 223 D HA 0.442 5.076 4.640 -0.010 0.000 0.252 223 D C 0.661 176.998 176.300 0.061 0.000 1.185 223 D CA 1.248 55.294 54.000 0.077 0.000 0.886 223 D CB -0.132 40.718 40.800 0.084 0.000 1.148 223 D HN 0.362 nan 8.370 nan 0.000 0.483 224 M N 0.000 119.629 119.600 0.048 0.000 2.572 224 M HA 0.000 4.474 4.480 -0.010 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