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 3dns_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXLKGKYTKI EKVNGVEREY LITDKYGITI GRIFIVDLNK DNRFCXFRXK DATA SEQUENCE IYKQGKSINT YIKEILSVFX EFLFKSNDIN KVNIIVDEEV STQPFVELGF DATA SEQUENCE AFEGIINKSI IEKNVLKDEF LFGXDYKNYN S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.567 177.584 -0.028 0.000 1.274 0 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 0 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 K N 0.755 121.114 120.400 -0.069 0.000 2.345 3 K HA 0.823 5.143 4.320 -0.000 0.000 0.255 3 K C -0.339 176.218 176.600 -0.072 0.000 0.934 3 K CA -0.365 55.882 56.287 -0.066 0.000 0.801 3 K CB 2.369 34.834 32.500 -0.057 0.000 1.137 3 K HN 0.759 nan 8.250 nan 0.000 0.424 4 G N 1.447 110.191 108.800 -0.094 0.000 3.108 4 G HA2 0.163 4.123 3.960 -0.000 0.000 0.268 4 G HA3 0.163 4.123 3.960 -0.000 0.000 0.268 4 G C -0.015 174.770 174.900 -0.191 0.000 1.361 4 G CA -0.469 44.557 45.100 -0.122 0.000 1.047 4 G HN 0.640 nan 8.290 nan 0.000 0.540 5 K N -1.561 118.669 120.400 -0.283 0.000 2.057 5 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 5 K C 1.132 177.324 176.600 -0.680 0.000 1.050 5 K CA 1.621 57.604 56.287 -0.506 0.000 0.935 5 K CB -0.188 31.929 32.500 -0.638 0.000 0.715 5 K HN 0.454 nan 8.250 nan 0.000 0.439 6 Y N -0.022 120.111 120.300 -0.278 0.000 2.500 6 Y HA 0.176 4.726 4.550 -0.000 0.000 0.246 6 Y C 0.139 175.891 175.900 -0.248 0.000 1.146 6 Y CA -0.127 57.773 58.100 -0.334 0.000 1.230 6 Y CB 0.905 38.928 38.460 -0.727 0.000 1.214 6 Y HN 0.042 nan 8.280 nan 0.000 0.526 7 T N -2.059 112.435 114.554 -0.100 0.000 2.887 7 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 7 T C -0.883 173.792 174.700 -0.042 0.000 1.087 7 T CA -1.056 61.023 62.100 -0.035 0.000 1.009 7 T CB 3.023 71.861 68.868 -0.050 0.000 1.203 7 T HN -0.071 nan 8.240 nan 0.000 0.518 8 K N 0.641 121.026 120.400 -0.025 0.000 2.464 8 K HA 0.658 4.978 4.320 -0.000 0.000 0.253 8 K C -1.305 175.259 176.600 -0.060 0.000 0.933 8 K CA -0.750 55.513 56.287 -0.040 0.000 0.801 8 K CB 2.559 35.046 32.500 -0.021 0.000 1.271 8 K HN 0.565 nan 8.250 nan 0.000 0.430 9 I N 2.166 122.686 120.570 -0.083 0.000 2.418 9 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 9 I C -0.751 175.330 176.117 -0.060 0.000 1.008 9 I CA -0.520 60.713 61.300 -0.111 0.000 1.104 9 I CB 1.930 39.817 38.000 -0.189 0.000 1.264 9 I HN 0.535 nan 8.210 nan 0.000 0.438 10 E N 4.822 125.014 120.200 -0.013 0.000 2.340 10 E HA 0.363 4.713 4.350 -0.000 0.000 0.273 10 E C -1.137 175.468 176.600 0.009 0.000 0.891 10 E CA -1.114 55.289 56.400 0.006 0.000 0.757 10 E CB 2.919 32.600 29.700 -0.032 0.000 1.231 10 E HN 0.355 nan 8.360 nan 0.000 0.439 11 K N 1.299 121.662 120.400 -0.061 0.000 2.401 11 K HA 0.166 4.486 4.320 -0.000 0.000 0.278 11 K C -0.616 175.830 176.600 -0.257 0.000 1.018 11 K CA -0.232 55.837 56.287 -0.364 0.000 0.981 11 K CB 0.710 33.018 32.500 -0.320 0.000 0.933 11 K HN 0.208 nan 8.250 nan 0.000 0.477 12 V N 5.131 124.861 119.914 -0.307 0.000 2.455 12 V HA -0.050 4.069 4.120 -0.000 0.000 0.273 12 V C 1.234 177.244 176.094 -0.140 0.000 1.045 12 V CA -0.158 62.033 62.300 -0.181 0.000 0.976 12 V CB 0.995 32.717 31.823 -0.169 0.000 0.993 12 V HN 0.843 nan 8.190 nan 0.000 0.475 13 N N 4.508 123.153 118.700 -0.091 0.000 2.060 13 N HA -0.150 4.590 4.740 -0.000 0.000 0.195 13 N C 1.900 177.376 175.510 -0.057 0.000 1.028 13 N CA 1.977 54.987 53.050 -0.066 0.000 0.861 13 N CB -0.184 38.277 38.487 -0.043 0.000 1.029 13 N HN 0.824 nan 8.380 nan 0.000 0.428 14 G N -1.258 107.514 108.800 -0.047 0.000 2.551 14 G HA2 0.112 4.072 3.960 -0.000 0.000 0.216 14 G HA3 0.112 4.072 3.960 -0.000 0.000 0.216 14 G C -0.109 174.770 174.900 -0.035 0.000 1.137 14 G CA 0.137 45.218 45.100 -0.032 0.000 0.798 14 G HN 0.119 nan 8.290 nan 0.000 0.536 15 V N 0.828 120.709 119.914 -0.055 0.000 2.409 15 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 15 V C -0.313 175.731 176.094 -0.082 0.000 1.020 15 V CA -1.230 61.042 62.300 -0.047 0.000 0.848 15 V CB 1.692 33.498 31.823 -0.030 0.000 0.990 15 V HN 0.276 nan 8.190 nan 0.000 0.430 16 E N 4.497 124.669 120.200 -0.046 0.000 2.413 16 E HA 0.181 4.530 4.350 -0.000 0.000 0.263 16 E C 0.773 177.352 176.600 -0.036 0.000 1.015 16 E CA 0.394 56.768 56.400 -0.044 0.000 0.916 16 E CB 0.156 29.857 29.700 0.001 0.000 0.947 16 E HN 0.518 nan 8.360 nan 0.000 0.440 17 R N 0.914 121.382 120.500 -0.054 0.000 3.875 17 R HA -0.237 4.103 4.340 -0.000 0.000 0.321 17 R C -0.591 175.717 176.300 0.012 0.000 1.196 17 R CA 1.199 57.330 56.100 0.053 0.000 0.868 17 R CB -1.595 28.784 30.300 0.133 0.000 1.333 17 R HN 0.709 nan 8.270 nan 0.000 0.522 18 E N 0.036 120.079 120.200 -0.263 0.000 2.248 18 E HA 0.474 4.823 4.350 -0.000 0.000 0.267 18 E C -1.306 174.924 176.600 -0.617 0.000 0.877 18 E CA -0.722 55.478 56.400 -0.333 0.000 0.759 18 E CB 1.128 30.696 29.700 -0.219 0.000 1.182 18 E HN 0.128 nan 8.360 nan 0.000 0.418 19 Y N 2.242 122.307 120.300 -0.391 0.000 2.477 19 Y HA 0.389 4.939 4.550 -0.000 0.000 0.347 19 Y C -0.642 175.035 175.900 -0.372 0.000 0.981 19 Y CA -1.119 56.779 58.100 -0.337 0.000 1.033 19 Y CB 1.705 39.939 38.460 -0.377 0.000 1.245 19 Y HN 0.424 nan 8.280 nan 0.000 0.455 20 L N 4.505 125.654 121.223 -0.123 0.000 2.275 20 L HA 0.605 4.945 4.340 -0.000 0.000 0.288 20 L C -1.031 175.770 176.870 -0.115 0.000 1.046 20 L CA -0.353 54.406 54.840 -0.134 0.000 0.805 20 L CB 0.443 42.448 42.059 -0.091 0.000 1.193 20 L HN 0.479 nan 8.230 nan 0.000 0.426 21 I N 4.592 125.083 120.570 -0.130 0.000 2.336 21 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 21 I C 0.189 176.289 176.117 -0.028 0.000 0.991 21 I CA -0.305 60.938 61.300 -0.095 0.000 1.227 21 I CB 1.450 39.382 38.000 -0.114 0.000 1.366 21 I HN 0.714 nan 8.210 nan 0.000 0.466 22 T N 0.429 114.986 114.554 0.005 0.000 2.887 22 T HA 0.562 4.912 4.350 -0.000 0.000 0.292 22 T C -0.700 174.053 174.700 0.089 0.000 1.087 22 T CA -0.979 61.153 62.100 0.054 0.000 1.009 22 T CB 2.105 71.004 68.868 0.052 0.000 1.203 22 T HN 0.555 nan 8.240 nan 0.000 0.518 23 D N -0.126 120.350 120.400 0.127 0.000 2.506 23 D HA 0.330 4.970 4.640 -0.000 0.000 0.272 23 D C 0.944 177.308 176.300 0.107 0.000 1.214 23 D CA -0.942 53.156 54.000 0.163 0.000 1.067 23 D CB 0.616 41.544 40.800 0.215 0.000 1.117 23 D HN 0.568 nan 8.370 nan 0.000 0.578 24 K N -1.459 118.985 120.400 0.073 0.000 2.362 24 K HA -0.091 4.229 4.320 -0.000 0.000 0.200 24 K C 0.800 177.457 176.600 0.095 0.000 1.046 24 K CA 0.734 57.042 56.287 0.035 0.000 0.952 24 K CB -0.175 32.322 32.500 -0.004 0.000 0.753 24 K HN 0.373 nan 8.250 nan 0.000 0.466 25 Y N -0.167 120.179 120.300 0.076 0.000 2.490 25 Y HA 0.132 4.681 4.550 -0.000 0.000 0.281 25 Y C 1.485 177.409 175.900 0.041 0.000 1.174 25 Y CA 0.075 58.205 58.100 0.050 0.000 1.295 25 Y CB 0.189 38.675 38.460 0.044 0.000 1.062 25 Y HN 0.205 nan 8.280 nan 0.000 0.522 26 G N 0.310 109.225 108.800 0.192 0.000 2.136 26 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 26 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 26 G C -0.038 174.930 174.900 0.114 0.000 0.989 26 G CA -0.082 45.091 45.100 0.121 0.000 0.682 26 G HN 0.102 nan 8.290 nan 0.000 0.522 27 I N 1.645 122.300 120.570 0.141 0.000 2.474 27 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 27 I C 1.087 177.276 176.117 0.121 0.000 1.048 27 I CA -0.043 61.330 61.300 0.122 0.000 1.383 27 I CB 0.720 38.798 38.000 0.129 0.000 1.412 27 I HN 0.005 nan 8.210 nan 0.000 0.531 28 T N 7.385 122.023 114.554 0.141 0.000 2.834 28 T HA 0.304 4.654 4.350 -0.000 0.000 0.298 28 T C 1.690 176.520 174.700 0.216 0.000 0.966 28 T CA -0.069 62.130 62.100 0.164 0.000 1.141 28 T CB 0.930 69.930 68.868 0.219 0.000 0.905 28 T HN 0.346 nan 8.240 nan 0.000 0.535 29 I N 1.648 122.284 120.570 0.110 0.000 2.429 29 I HA 0.299 4.468 4.170 -0.000 0.000 0.247 29 I C 1.536 177.623 176.117 -0.049 0.000 1.099 29 I CA 0.375 61.729 61.300 0.090 0.000 1.422 29 I CB 0.003 38.045 38.000 0.069 0.000 1.112 29 I HN 0.775 nan 8.210 nan 0.000 0.430 30 G N 0.245 108.937 108.800 -0.179 0.000 2.348 30 G HA2 0.520 4.480 3.960 -0.000 0.000 0.296 30 G HA3 0.520 4.480 3.960 -0.000 0.000 0.296 30 G C -1.379 173.359 174.900 -0.269 0.000 1.258 30 G CA -0.784 44.112 45.100 -0.341 0.000 0.868 30 G HN -0.042 nan 8.290 nan 0.000 0.488 31 R N -1.177 119.173 120.500 -0.250 0.000 2.740 31 R HA 0.650 4.989 4.340 -0.000 0.000 0.273 31 R C -1.238 174.840 176.300 -0.370 0.000 0.998 31 R CA -0.757 55.132 56.100 -0.351 0.000 0.900 31 R CB 2.559 32.580 30.300 -0.465 0.000 1.223 31 R HN 0.408 nan 8.270 nan 0.000 0.466 32 I N 2.068 122.337 120.570 -0.503 0.000 2.441 32 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 32 I C -1.111 174.721 176.117 -0.475 0.000 0.994 32 I CA -0.546 60.523 61.300 -0.384 0.000 1.144 32 I CB 1.260 38.861 38.000 -0.666 0.000 1.314 32 I HN 0.379 nan 8.210 nan 0.000 0.445 33 F N 6.374 126.382 119.950 0.097 0.000 2.460 33 F HA 0.436 4.963 4.527 0.000 0.000 0.341 33 F C -0.027 175.889 175.800 0.193 0.000 1.130 33 F CA -0.818 57.259 58.000 0.128 0.000 0.962 33 F CB 1.205 40.260 39.000 0.092 0.000 1.171 33 F HN 0.083 nan 8.300 nan 0.000 0.436 34 I N 4.342 125.112 120.570 0.333 0.000 2.452 34 I HA 0.066 4.236 4.170 -0.000 0.000 0.287 34 I C 0.815 177.081 176.117 0.248 0.000 1.079 34 I CA 0.214 61.693 61.300 0.298 0.000 1.387 34 I CB 0.905 39.056 38.000 0.253 0.000 1.404 34 I HN 0.512 nan 8.210 nan 0.000 0.522 35 V N 4.669 124.716 119.914 0.221 0.000 2.922 35 V HA 0.119 4.239 4.120 -0.000 0.000 0.242 35 V C 0.250 176.426 176.094 0.136 0.000 1.094 35 V CA 0.888 63.286 62.300 0.163 0.000 1.106 35 V CB 0.080 31.991 31.823 0.146 0.000 0.799 35 V HN 0.764 nan 8.190 nan 0.000 0.474 36 D N -0.560 119.914 120.400 0.124 0.000 2.990 36 D HA 0.568 5.208 4.640 -0.000 0.000 0.227 36 D C -1.697 174.640 176.300 0.062 0.000 1.249 36 D CA -0.170 53.908 54.000 0.131 0.000 0.891 36 D CB 2.205 43.146 40.800 0.235 0.000 1.647 36 D HN 0.020 nan 8.370 nan 0.000 0.530 37 L N 3.659 124.940 121.223 0.096 0.000 2.505 37 L HA 0.654 4.994 4.340 -0.000 0.000 0.266 37 L C -2.031 174.905 176.870 0.110 0.000 0.954 37 L CA -0.353 54.523 54.840 0.060 0.000 0.852 37 L CB 1.855 43.946 42.059 0.052 0.000 1.282 37 L HN 0.410 nan 8.230 nan 0.000 0.403 38 N N 3.818 122.598 118.700 0.133 0.000 2.549 38 N HA 0.285 5.025 4.740 -0.000 0.000 0.290 38 N C -0.079 175.493 175.510 0.104 0.000 1.122 38 N CA -0.311 52.821 53.050 0.136 0.000 0.885 38 N CB 1.866 40.472 38.487 0.198 0.000 1.455 38 N HN 0.739 nan 8.380 nan 0.000 0.521 39 K N 1.089 121.526 120.400 0.061 0.000 2.155 39 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 39 K C 0.531 177.155 176.600 0.039 0.000 1.052 39 K CA 1.031 57.340 56.287 0.036 0.000 0.948 39 K CB 0.358 32.868 32.500 0.017 0.000 0.728 39 K HN 0.457 nan 8.250 nan 0.000 0.448 40 D N 0.803 121.229 120.400 0.043 0.000 2.144 40 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 40 D C 1.054 177.381 176.300 0.044 0.000 0.978 40 D CA 1.192 55.213 54.000 0.034 0.000 0.833 40 D CB -0.287 40.529 40.800 0.028 0.000 0.961 40 D HN 0.292 nan 8.370 nan 0.000 0.470 41 N N 0.162 118.905 118.700 0.073 0.000 2.398 41 N HA 0.074 4.814 4.740 -0.000 0.000 0.188 41 N C -0.322 175.270 175.510 0.136 0.000 1.122 41 N CA -0.161 52.944 53.050 0.091 0.000 0.866 41 N CB 0.222 38.763 38.487 0.090 0.000 0.970 41 N HN -0.018 nan 8.380 nan 0.000 0.462 42 R N 0.118 120.686 120.500 0.114 0.000 3.416 42 R HA -0.207 4.133 4.340 -0.000 0.000 0.263 42 R C -1.153 175.248 176.300 0.168 0.000 1.053 42 R CA 0.375 56.533 56.100 0.097 0.000 0.705 42 R CB -2.217 28.121 30.300 0.063 0.000 1.124 42 R HN 0.239 nan 8.270 nan 0.000 0.444 43 F N -0.174 119.791 119.950 0.025 0.000 2.507 43 F HA 0.599 5.126 4.527 -0.000 0.000 0.325 43 F C -0.060 175.767 175.800 0.045 0.000 1.116 43 F CA -1.111 56.916 58.000 0.044 0.000 0.930 43 F CB 1.350 40.380 39.000 0.049 0.000 1.146 43 F HN 0.156 nan 8.300 nan 0.000 0.447 50 I N 2.804 123.383 120.570 0.013 0.000 2.498 50 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 50 I C -0.285 175.862 176.117 0.051 0.000 1.032 50 I CA -0.852 60.447 61.300 -0.002 0.000 1.073 50 I CB 0.991 39.029 38.000 0.064 0.000 1.251 50 I HN 0.518 nan 8.210 nan 0.000 0.426 51 Y N 3.877 124.209 120.300 0.055 0.000 2.578 51 Y HA -0.001 4.549 4.550 -0.000 0.000 0.339 51 Y C 1.178 177.100 175.900 0.036 0.000 1.231 51 Y CA -0.003 58.123 58.100 0.043 0.000 1.461 51 Y CB 0.354 38.833 38.460 0.032 0.000 1.323 51 Y HN 0.407 nan 8.280 nan 0.000 0.590 52 K N 3.585 124.117 120.400 0.220 0.000 2.436 52 K HA -0.015 4.304 4.320 -0.000 0.000 0.282 52 K C -0.569 176.083 176.600 0.086 0.000 1.044 52 K CA -0.286 56.072 56.287 0.119 0.000 1.028 52 K CB 0.259 32.809 32.500 0.083 0.000 0.919 52 K HN 0.540 nan 8.250 nan 0.000 0.474 53 Q N 2.329 122.170 119.800 0.068 0.000 2.230 53 Q HA 0.158 4.498 4.340 -0.000 0.000 0.253 53 Q C 0.939 176.951 176.000 0.020 0.000 0.919 53 Q CA -0.118 55.709 55.803 0.039 0.000 0.908 53 Q CB 1.888 30.644 28.738 0.029 0.000 1.245 53 Q HN 0.930 nan 8.270 nan 0.000 0.437 54 G N 1.810 110.611 108.800 0.003 0.000 2.511 54 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.217 54 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.217 54 G C 0.372 175.268 174.900 -0.007 0.000 1.133 54 G CA 0.431 45.530 45.100 -0.003 0.000 0.792 54 G HN 0.339 nan 8.290 nan 0.000 0.539 55 K N -0.345 120.045 120.400 -0.017 0.000 2.378 55 K HA 0.512 4.832 4.320 -0.000 0.000 0.244 55 K C -0.796 175.792 176.600 -0.021 0.000 1.039 55 K CA -0.705 55.568 56.287 -0.023 0.000 0.863 55 K CB 1.643 34.116 32.500 -0.045 0.000 1.326 55 K HN -0.037 nan 8.250 nan 0.000 0.460 56 S N 1.228 116.917 115.700 -0.018 0.000 2.533 56 S HA 0.169 4.639 4.470 -0.000 0.000 0.282 56 S C 0.510 175.088 174.600 -0.037 0.000 1.304 56 S CA -0.574 57.621 58.200 -0.008 0.000 1.063 56 S CB -0.250 62.952 63.200 0.003 0.000 0.881 56 S HN 0.570 nan 8.310 nan 0.000 0.493 57 I N 2.269 122.826 120.570 -0.023 0.000 3.658 57 I HA 0.442 4.612 4.170 -0.000 0.000 0.328 57 I C 0.728 176.875 176.117 0.050 0.000 1.567 57 I CA -0.620 60.653 61.300 -0.045 0.000 1.078 57 I CB 0.031 37.974 38.000 -0.095 0.000 1.267 57 I HN 0.347 nan 8.210 nan 0.000 0.495 58 N N 1.988 120.715 118.700 0.046 0.000 2.137 58 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 58 N C 1.573 177.125 175.510 0.069 0.000 1.017 58 N CA 2.140 55.219 53.050 0.048 0.000 0.859 58 N CB -0.398 38.112 38.487 0.037 0.000 1.002 58 N HN 0.460 nan 8.380 nan 0.000 0.428 59 T N 0.232 114.852 114.554 0.111 0.000 2.788 59 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 59 T C 1.555 176.352 174.700 0.161 0.000 1.044 59 T CA 0.975 63.152 62.100 0.128 0.000 1.139 59 T CB -0.292 68.671 68.868 0.159 0.000 0.867 59 T HN 0.235 nan 8.240 nan 0.000 0.454 60 Y N 0.863 121.157 120.300 -0.010 0.000 2.184 60 Y HA 0.033 4.583 4.550 -0.000 0.000 0.290 60 Y C 2.335 178.221 175.900 -0.024 0.000 1.129 60 Y CA -0.175 57.925 58.100 -0.000 0.000 1.144 60 Y CB -0.501 37.953 38.460 -0.010 0.000 0.995 60 Y HN 0.107 nan 8.280 nan 0.000 0.513 61 I N 0.419 121.056 120.570 0.113 0.000 2.163 61 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 61 I C 2.149 178.208 176.117 -0.097 0.000 1.085 61 I CA 1.477 62.765 61.300 -0.019 0.000 1.347 61 I CB -1.291 36.675 38.000 -0.057 0.000 1.044 61 I HN 0.200 nan 8.210 nan 0.000 0.408 62 K N 0.321 120.677 120.400 -0.074 0.000 2.074 62 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 62 K C 2.094 178.674 176.600 -0.033 0.000 1.048 62 K CA 1.863 58.106 56.287 -0.072 0.000 0.926 62 K CB -0.184 32.298 32.500 -0.030 0.000 0.713 62 K HN 0.394 nan 8.250 nan 0.000 0.444 63 E N 0.936 121.117 120.200 -0.031 0.000 2.072 63 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 63 E C 1.974 178.559 176.600 -0.024 0.000 0.985 63 E CA 1.038 57.413 56.400 -0.042 0.000 0.801 63 E CB -0.025 29.610 29.700 -0.107 0.000 0.750 63 E HN 0.233 nan 8.360 nan 0.000 0.452 64 I N 0.861 121.412 120.570 -0.031 0.000 2.163 64 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 64 I C 2.456 178.590 176.117 0.028 0.000 1.085 64 I CA 1.003 62.287 61.300 -0.027 0.000 1.347 64 I CB -0.216 37.756 38.000 -0.048 0.000 1.044 64 I HN 0.206 nan 8.210 nan 0.000 0.408 65 L N -0.272 120.961 121.223 0.015 0.000 2.046 65 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 65 L C 2.673 179.666 176.870 0.206 0.000 1.077 65 L CA 1.245 56.152 54.840 0.112 0.000 0.747 65 L CB -0.487 41.551 42.059 -0.035 0.000 0.896 65 L HN 0.187 nan 8.230 nan 0.000 0.432 66 S N -0.684 115.102 115.700 0.144 0.000 2.355 66 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 66 S C 2.036 176.735 174.600 0.166 0.000 1.031 66 S CA 1.176 59.481 58.200 0.175 0.000 0.993 66 S CB -0.210 63.053 63.200 0.105 0.000 0.859 66 S HN 0.148 nan 8.310 nan 0.000 0.453 67 V N 1.105 121.085 119.914 0.110 0.000 2.287 67 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 67 V C 1.334 177.512 176.094 0.140 0.000 1.053 67 V CA 1.307 63.663 62.300 0.094 0.000 1.027 67 V CB -0.597 31.248 31.823 0.037 0.000 0.646 67 V HN 0.368 nan 8.190 nan 0.000 0.447 71 F N 2.244 122.066 119.950 -0.213 0.000 2.069 71 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 71 F C 1.668 177.236 175.800 -0.386 0.000 1.113 71 F CA 2.244 60.066 58.000 -0.296 0.000 1.214 71 F CB -0.325 38.422 39.000 -0.422 0.000 0.978 71 F HN 0.170 nan 8.300 nan 0.000 0.474 72 L N -1.340 119.470 121.223 -0.690 0.000 2.027 72 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 72 L C 2.517 179.033 176.870 -0.591 0.000 1.074 72 L CA 1.295 55.642 54.840 -0.822 0.000 0.745 72 L CB -0.874 40.649 42.059 -0.893 0.000 0.898 72 L HN 0.092 nan 8.230 nan 0.000 0.433 73 F N 0.204 119.964 119.950 -0.316 0.000 2.206 73 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 73 F C 2.398 178.215 175.800 0.027 0.000 1.090 73 F CA 1.084 59.004 58.000 -0.134 0.000 1.323 73 F CB -0.273 38.511 39.000 -0.361 0.000 1.028 73 F HN -0.050 nan 8.300 nan 0.000 0.492 74 K N -1.301 119.170 120.400 0.117 0.000 2.370 74 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 74 K C 1.347 177.960 176.600 0.022 0.000 1.070 74 K CA 0.508 56.882 56.287 0.145 0.000 0.998 74 K CB 0.334 32.930 32.500 0.160 0.000 0.911 74 K HN 0.061 nan 8.250 nan 0.000 0.533 75 S N 0.976 116.607 115.700 -0.114 0.000 2.559 75 S HA 0.140 4.610 4.470 -0.000 0.000 0.226 75 S C 0.572 174.983 174.600 -0.315 0.000 1.000 75 S CA -0.112 57.985 58.200 -0.172 0.000 0.948 75 S CB 0.201 63.323 63.200 -0.130 0.000 0.870 75 S HN 0.285 nan 8.310 nan 0.000 0.497 76 N N 0.941 119.419 118.700 -0.370 0.000 2.143 76 N HA 0.154 4.893 4.740 -0.000 0.000 0.229 76 N C -0.690 174.696 175.510 -0.206 0.000 1.294 76 N CA 0.041 52.875 53.050 -0.359 0.000 0.883 76 N CB 0.737 38.873 38.487 -0.585 0.000 1.148 76 N HN -0.017 nan 8.380 nan 0.000 0.511 77 D N 0.251 120.579 120.400 -0.120 0.000 2.981 77 D HA -0.154 4.486 4.640 -0.000 0.000 0.223 77 D C -0.780 175.491 176.300 -0.048 0.000 1.151 77 D CA 0.492 54.448 54.000 -0.072 0.000 0.827 77 D CB -0.744 40.012 40.800 -0.074 0.000 1.101 77 D HN 0.141 nan 8.370 nan 0.000 0.426 78 I N 0.633 121.174 120.570 -0.047 0.000 2.474 78 I HA 0.153 4.322 4.170 -0.000 0.000 0.287 78 I C 1.737 177.974 176.117 0.200 0.000 1.048 78 I CA 0.171 61.463 61.300 -0.013 0.000 1.383 78 I CB 1.164 39.027 38.000 -0.229 0.000 1.412 78 I HN 0.064 nan 8.210 nan 0.000 0.531 79 N N 3.749 122.571 118.700 0.204 0.000 2.482 79 N HA -0.015 4.724 4.740 -0.000 0.000 0.179 79 N C 0.041 175.799 175.510 0.414 0.000 1.039 79 N CA 0.730 53.954 53.050 0.289 0.000 0.884 79 N CB 0.476 39.055 38.487 0.153 0.000 1.113 79 N HN 0.460 nan 8.380 nan 0.000 0.440 80 K N 0.310 120.922 120.400 0.353 0.000 2.471 80 K HA 0.471 4.791 4.320 -0.000 0.000 0.252 80 K C -1.898 174.846 176.600 0.240 0.000 0.938 80 K CA -0.666 55.848 56.287 0.379 0.000 0.796 80 K CB 1.750 34.496 32.500 0.409 0.000 1.161 80 K HN -0.168 nan 8.250 nan 0.000 0.425 81 V N 4.292 124.345 119.914 0.231 0.000 2.495 81 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 81 V C -0.723 175.456 176.094 0.143 0.000 1.031 81 V CA -0.915 61.421 62.300 0.059 0.000 0.871 81 V CB 1.720 33.533 31.823 -0.016 0.000 0.988 81 V HN 0.815 nan 8.190 nan 0.000 0.432 82 N N 3.680 122.368 118.700 -0.020 0.000 2.314 82 N HA 0.741 5.480 4.740 -0.000 0.000 0.304 82 N C -1.163 174.181 175.510 -0.276 0.000 1.073 82 N CA -0.526 52.524 53.050 0.001 0.000 0.822 82 N CB 2.109 40.664 38.487 0.113 0.000 1.280 82 N HN 0.563 nan 8.380 nan 0.000 0.489 83 I N 2.097 122.521 120.570 -0.244 0.000 2.466 83 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 83 I C -0.757 175.259 176.117 -0.167 0.000 1.026 83 I CA -0.603 60.427 61.300 -0.450 0.000 1.078 83 I CB 1.613 39.378 38.000 -0.391 0.000 1.249 83 I HN 0.293 nan 8.210 nan 0.000 0.429 84 I N 7.030 127.521 120.570 -0.132 0.000 2.336 84 I HA 0.487 4.656 4.170 -0.000 0.000 0.292 84 I C -0.357 175.771 176.117 0.018 0.000 0.991 84 I CA -0.863 60.417 61.300 -0.033 0.000 1.227 84 I CB 1.662 39.660 38.000 -0.003 0.000 1.366 84 I HN 0.313 nan 8.210 nan 0.000 0.466 85 V N 1.646 121.583 119.914 0.039 0.000 2.888 85 V HA 0.474 4.594 4.120 -0.000 0.000 0.309 85 V C -0.517 175.612 176.094 0.059 0.000 1.114 85 V CA -0.941 61.410 62.300 0.085 0.000 0.940 85 V CB 1.913 33.811 31.823 0.125 0.000 1.021 85 V HN 0.674 nan 8.190 nan 0.000 0.426 86 D N 2.190 122.620 120.400 0.049 0.000 2.472 86 D HA 0.019 4.659 4.640 -0.000 0.000 0.237 86 D C 1.023 177.326 176.300 0.005 0.000 1.141 86 D CA 0.530 54.529 54.000 -0.001 0.000 0.875 86 D CB 1.463 42.279 40.800 0.027 0.000 1.192 86 D HN 0.800 nan 8.370 nan 0.000 0.450 87 E N 2.007 122.114 120.200 -0.154 0.000 2.338 87 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 87 E C 1.287 177.934 176.600 0.078 0.000 1.007 87 E CA 0.465 56.736 56.400 -0.215 0.000 0.849 87 E CB 0.224 29.587 29.700 -0.562 0.000 0.774 87 E HN 0.610 nan 8.360 nan 0.000 0.506 88 E N 0.515 120.751 120.200 0.060 0.000 2.204 88 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 88 E C 0.498 177.185 176.600 0.146 0.000 0.990 88 E CA 0.297 56.756 56.400 0.098 0.000 0.821 88 E CB 0.211 29.952 29.700 0.069 0.000 0.750 88 E HN 0.019 nan 8.360 nan 0.000 0.477 89 V N 1.678 121.700 119.914 0.180 0.000 2.843 89 V HA -0.053 4.067 4.120 -0.000 0.000 0.305 89 V C 0.537 176.782 176.094 0.251 0.000 1.065 89 V CA -0.060 62.363 62.300 0.205 0.000 1.116 89 V CB 1.524 33.486 31.823 0.233 0.000 0.968 89 V HN 0.051 nan 8.190 nan 0.000 0.487 90 S N 2.596 118.422 115.700 0.211 0.000 2.481 90 S HA 0.037 4.507 4.470 -0.000 0.000 0.282 90 S C 1.380 176.133 174.600 0.254 0.000 1.243 90 S CA 0.026 58.345 58.200 0.199 0.000 1.078 90 S CB 0.502 63.782 63.200 0.132 0.000 0.916 90 S HN 1.084 nan 8.310 nan 0.000 0.495 91 T N 2.368 117.077 114.554 0.258 0.000 3.088 91 T HA -0.030 4.320 4.350 -0.000 0.000 0.259 91 T C 1.572 176.391 174.700 0.198 0.000 1.122 91 T CA 0.759 63.003 62.100 0.240 0.000 1.095 91 T CB -0.192 68.836 68.868 0.267 0.000 0.930 91 T HN 0.759 nan 8.240 nan 0.000 0.508 92 Q N 1.949 121.847 119.800 0.163 0.000 2.061 92 Q HA -0.069 4.270 4.340 -0.000 0.000 0.204 92 Q C -0.700 175.336 176.000 0.061 0.000 0.984 92 Q CA 1.674 57.545 55.803 0.114 0.000 0.846 92 Q CB -1.033 27.760 28.738 0.092 0.000 0.902 92 Q HN 0.423 nan 8.270 nan 0.000 0.421 93 P HA -0.134 nan 4.420 nan 0.000 0.216 93 P C 0.589 177.780 177.300 -0.182 0.000 1.150 93 P CA 1.251 64.280 63.100 -0.118 0.000 0.837 93 P CB -0.190 31.366 31.700 -0.239 0.000 0.786 94 F N -0.866 118.917 119.950 -0.278 0.000 2.113 94 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 94 F C 2.343 178.101 175.800 -0.070 0.000 1.103 94 F CA 1.135 58.875 58.000 -0.433 0.000 1.248 94 F CB -1.385 36.773 39.000 -1.402 0.000 0.999 94 F HN -0.283 nan 8.300 nan 0.000 0.475 95 V N -0.133 119.857 119.914 0.127 0.000 2.427 95 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 95 V C 1.977 178.156 176.094 0.142 0.000 1.051 95 V CA 1.858 64.269 62.300 0.186 0.000 1.048 95 V CB -0.637 31.334 31.823 0.245 0.000 0.666 95 V HN 0.330 nan 8.190 nan 0.000 0.456 96 E N 0.041 120.300 120.200 0.099 0.000 2.268 96 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 96 E C 1.952 178.584 176.600 0.053 0.000 0.995 96 E CA 0.831 57.269 56.400 0.064 0.000 0.836 96 E CB -0.082 29.642 29.700 0.041 0.000 0.763 96 E HN 0.519 nan 8.360 nan 0.000 0.491 97 L N -0.638 120.638 121.223 0.088 0.000 2.591 97 L HA 0.157 4.496 4.340 -0.000 0.000 0.228 97 L C 1.300 178.165 176.870 -0.010 0.000 1.133 97 L CA 0.358 55.234 54.840 0.061 0.000 0.880 97 L CB 0.242 42.390 42.059 0.148 0.000 1.033 97 L HN 0.280 nan 8.230 nan 0.000 0.450 98 G N -0.476 108.356 108.800 0.052 0.000 2.141 98 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.231 98 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.231 98 G C 0.110 175.015 174.900 0.008 0.000 0.984 98 G CA -0.599 44.505 45.100 0.006 0.000 0.660 98 G HN 0.137 nan 8.290 nan 0.000 0.525 99 F N 1.471 121.471 119.950 0.083 0.000 2.471 99 F HA 0.538 5.065 4.527 -0.000 0.000 0.353 99 F C 1.131 177.024 175.800 0.156 0.000 1.113 99 F CA 0.388 58.465 58.000 0.129 0.000 1.262 99 F CB 0.944 40.022 39.000 0.130 0.000 1.146 99 F HN 0.316 nan 8.300 nan 0.000 0.578 100 A N 3.674 126.711 122.820 0.362 0.000 2.327 100 A HA 0.469 4.789 4.320 -0.000 0.000 0.283 100 A C -0.883 176.865 177.584 0.273 0.000 1.127 100 A CA -0.495 51.720 52.037 0.297 0.000 0.810 100 A CB -0.032 19.095 19.000 0.211 0.000 1.066 100 A HN 0.585 nan 8.150 nan 0.000 0.492 101 F N 1.227 121.250 119.950 0.123 0.000 2.466 101 F HA 0.170 4.697 4.527 -0.000 0.000 0.363 101 F C 1.372 177.122 175.800 -0.083 0.000 1.109 101 F CA 0.543 58.452 58.000 -0.151 0.000 1.161 101 F CB 0.880 39.764 39.000 -0.194 0.000 1.117 101 F HN 0.800 nan 8.300 nan 0.000 0.539 102 E N 1.845 122.068 120.200 0.039 0.000 2.431 102 E HA 0.296 4.646 4.350 -0.000 0.000 0.200 102 E C 1.005 177.631 176.600 0.043 0.000 0.995 102 E CA 0.037 56.474 56.400 0.063 0.000 0.915 102 E CB 0.660 30.405 29.700 0.075 0.000 0.930 102 E HN 0.812 nan 8.360 nan 0.000 0.496 103 G N 0.664 109.479 108.800 0.025 0.000 2.320 103 G HA2 0.429 4.389 3.960 -0.000 0.000 0.296 103 G HA3 0.429 4.389 3.960 -0.000 0.000 0.296 103 G C -1.846 173.089 174.900 0.058 0.000 1.306 103 G CA -0.955 44.167 45.100 0.038 0.000 0.836 103 G HN -0.001 nan 8.290 nan 0.000 0.517 104 I N 0.612 121.207 120.570 0.042 0.000 2.468 104 I HA 0.378 4.548 4.170 -0.000 0.000 0.285 104 I C -0.472 175.627 176.117 -0.029 0.000 1.039 104 I CA -0.562 60.749 61.300 0.017 0.000 1.074 104 I CB 2.087 40.099 38.000 0.019 0.000 1.228 104 I HN 0.287 nan 8.210 nan 0.000 0.436 105 I N 6.414 126.951 120.570 -0.055 0.000 2.269 105 I HA 0.184 4.354 4.170 -0.000 0.000 0.293 105 I C 0.052 176.125 176.117 -0.073 0.000 1.106 105 I CA -0.345 60.925 61.300 -0.050 0.000 1.248 105 I CB -0.153 37.822 38.000 -0.041 0.000 1.444 105 I HN 0.512 nan 8.210 nan 0.000 0.497 106 N N 7.593 126.257 118.700 -0.060 0.000 2.513 106 N HA 0.072 4.811 4.740 -0.000 0.000 0.268 106 N C 0.205 175.682 175.510 -0.055 0.000 1.180 106 N CA -0.104 52.907 53.050 -0.065 0.000 0.948 106 N CB 0.769 39.227 38.487 -0.049 0.000 1.083 106 N HN 0.466 nan 8.380 nan 0.000 0.455 107 K N -0.587 119.777 120.400 -0.060 0.000 3.071 107 K HA -0.157 4.163 4.320 -0.000 0.000 0.265 107 K C 0.390 176.965 176.600 -0.041 0.000 1.060 107 K CA 0.737 56.996 56.287 -0.046 0.000 0.767 107 K CB -1.707 30.771 32.500 -0.036 0.000 1.241 107 K HN 0.729 nan 8.250 nan 0.000 0.486 108 S N -0.799 114.872 115.700 -0.047 0.000 2.556 108 S HA 0.216 4.686 4.470 -0.000 0.000 0.216 108 S C 0.634 175.209 174.600 -0.041 0.000 0.970 108 S CA -0.295 57.880 58.200 -0.040 0.000 0.912 108 S CB 0.219 63.395 63.200 -0.040 0.000 0.790 108 S HN 0.326 nan 8.310 nan 0.000 0.504 109 I N 1.601 122.145 120.570 -0.043 0.000 2.465 109 I HA 0.492 4.661 4.170 -0.000 0.000 0.291 109 I C -0.997 175.102 176.117 -0.030 0.000 1.014 109 I CA -0.956 60.322 61.300 -0.038 0.000 1.093 109 I CB 2.072 40.049 38.000 -0.038 0.000 1.267 109 I HN 0.083 nan 8.210 nan 0.000 0.431 110 I N 5.834 126.389 120.570 -0.025 0.000 2.389 110 I HA 0.343 4.512 4.170 -0.000 0.000 0.288 110 I C -0.365 175.744 176.117 -0.013 0.000 0.999 110 I CA -0.239 61.050 61.300 -0.019 0.000 1.129 110 I CB 1.554 39.544 38.000 -0.017 0.000 1.288 110 I HN 0.584 nan 8.210 nan 0.000 0.444 111 E N 6.925 127.120 120.200 -0.008 0.000 2.260 111 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 111 E C -0.801 175.799 176.600 0.001 0.000 0.887 111 E CA -0.714 55.685 56.400 -0.000 0.000 0.777 111 E CB 1.071 30.773 29.700 0.004 0.000 1.205 111 E HN 0.451 nan 8.360 nan 0.000 0.414 112 K N 3.944 124.346 120.400 0.002 0.000 3.213 112 K HA -0.309 4.010 4.320 -0.000 0.000 0.266 112 K C -0.053 176.546 176.600 -0.002 0.000 0.911 112 K CA 0.917 57.205 56.287 0.001 0.000 0.684 112 K CB -1.258 31.243 32.500 0.003 0.000 1.402 112 K HN 0.779 nan 8.250 nan 0.000 0.465 113 N N -2.022 116.676 118.700 -0.004 0.000 2.925 113 N HA -0.170 4.570 4.740 -0.000 0.000 0.244 113 N C -0.547 174.959 175.510 -0.007 0.000 1.000 113 N CA 1.263 54.310 53.050 -0.006 0.000 0.895 113 N CB -0.592 37.892 38.487 -0.005 0.000 1.119 113 N HN 0.296 nan 8.380 nan 0.000 0.569 114 V N 1.173 121.082 119.914 -0.008 0.000 2.604 114 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 114 V C -0.030 176.055 176.094 -0.016 0.000 1.043 114 V CA -0.752 61.541 62.300 -0.011 0.000 0.888 114 V CB 1.912 33.729 31.823 -0.010 0.000 0.995 114 V HN 0.109 nan 8.190 nan 0.000 0.429 115 L N 6.722 127.933 121.223 -0.020 0.000 2.331 115 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 115 L C 0.225 177.074 176.870 -0.035 0.000 1.106 115 L CA 0.048 54.872 54.840 -0.026 0.000 0.824 115 L CB 0.846 42.889 42.059 -0.026 0.000 1.142 115 L HN 0.651 nan 8.230 nan 0.000 0.443 116 K N 1.638 122.012 120.400 -0.043 0.000 2.350 116 K HA 0.471 4.790 4.320 -0.000 0.000 0.241 116 K C -1.344 175.206 176.600 -0.084 0.000 0.994 116 K CA -1.010 55.242 56.287 -0.059 0.000 0.839 116 K CB 1.698 34.168 32.500 -0.051 0.000 1.244 116 K HN 0.383 nan 8.250 nan 0.000 0.443 117 D N 1.353 121.676 120.400 -0.127 0.000 2.277 117 D HA 0.245 4.885 4.640 -0.000 0.000 0.250 117 D C -0.641 175.523 176.300 -0.227 0.000 1.032 117 D CA -0.260 53.635 54.000 -0.175 0.000 0.947 117 D CB 1.268 41.932 40.800 -0.227 0.000 1.159 117 D HN 0.308 nan 8.370 nan 0.000 0.460 118 E N 0.144 120.212 120.200 -0.220 0.000 2.212 118 E HA 0.341 4.690 4.350 -0.000 0.000 0.268 118 E C -0.655 175.789 176.600 -0.259 0.000 0.902 118 E CA -0.747 55.521 56.400 -0.220 0.000 0.779 118 E CB 1.445 31.086 29.700 -0.098 0.000 1.172 118 E HN 0.160 nan 8.360 nan 0.000 0.409 119 F N 1.608 121.486 119.950 -0.121 0.000 2.389 119 F HA 0.256 4.783 4.527 -0.000 0.000 0.337 119 F C 0.137 175.722 175.800 -0.358 0.000 1.112 119 F CA -0.661 57.171 58.000 -0.281 0.000 1.192 119 F CB 0.432 39.153 39.000 -0.464 0.000 1.185 119 F HN 0.238 nan 8.300 nan 0.000 0.552 120 L N 4.251 125.365 121.223 -0.182 0.000 2.319 120 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 120 L C -1.440 175.176 176.870 -0.423 0.000 1.005 120 L CA -0.262 54.458 54.840 -0.202 0.000 0.828 120 L CB 0.078 42.102 42.059 -0.058 0.000 1.227 120 L HN 0.323 nan 8.230 nan 0.000 0.415 121 F N 2.901 122.724 119.950 -0.212 0.000 2.458 121 F HA 0.852 5.379 4.527 -0.000 0.000 0.330 121 F C 0.981 176.803 175.800 0.036 0.000 1.082 121 F CA -0.086 57.781 58.000 -0.221 0.000 0.995 121 F CB 2.039 40.718 39.000 -0.535 0.000 1.170 121 F HN 0.559 nan 8.300 nan 0.000 0.478 125 Y N 0.970 121.112 120.300 -0.264 0.000 2.128 125 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 125 Y C 2.101 177.845 175.900 -0.259 0.000 1.154 125 Y CA 2.278 60.106 58.100 -0.453 0.000 1.149 125 Y CB 0.051 38.444 38.460 -0.111 0.000 0.976 125 Y HN 0.367 nan 8.280 nan 0.000 0.505 126 K N -0.089 120.360 120.400 0.081 0.000 2.034 126 K HA -0.291 4.029 4.320 -0.000 0.000 0.214 126 K C 2.017 178.554 176.600 -0.105 0.000 1.051 126 K CA 1.594 57.895 56.287 0.023 0.000 0.931 126 K CB -0.501 32.022 32.500 0.039 0.000 0.715 126 K HN 0.345 nan 8.250 nan 0.000 0.446 127 N N 0.912 119.540 118.700 -0.121 0.000 2.025 127 N HA -0.233 4.507 4.740 -0.000 0.000 0.194 127 N C 1.737 177.104 175.510 -0.238 0.000 1.044 127 N CA 1.641 54.602 53.050 -0.149 0.000 0.851 127 N CB -0.567 37.850 38.487 -0.116 0.000 1.036 127 N HN 0.269 nan 8.380 nan 0.000 0.422 128 Y N 1.145 121.129 120.300 -0.526 0.000 2.114 128 Y HA -0.136 4.414 4.550 -0.000 0.000 0.282 128 Y C 2.264 177.864 175.900 -0.499 0.000 1.165 128 Y CA 2.102 59.834 58.100 -0.612 0.000 1.148 128 Y CB -0.453 37.340 38.460 -1.113 0.000 0.972 128 Y HN 0.252 nan 8.280 nan 0.000 0.504 129 N N 0.153 118.518 118.700 -0.559 0.000 2.467 129 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 129 N C 0.498 175.816 175.510 -0.320 0.000 1.106 129 N CA 0.336 53.075 53.050 -0.518 0.000 0.892 129 N CB -0.004 38.159 38.487 -0.541 0.000 0.969 129 N HN 0.359 nan 8.380 nan 0.000 0.454 130 S N 0.000 115.544 115.700 -0.259 0.000 2.498 130 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 130 S CA 0.000 58.099 58.200 -0.168 0.000 1.107 130 S CB 0.000 63.124 63.200 -0.126 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517