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 3d6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.861 122.072 120.200 0.018 0.000 3.386 2 E HA 0.089 4.440 4.350 0.002 0.000 0.370 2 E C -1.468 175.146 176.600 0.024 0.000 1.006 2 E CA -0.161 56.251 56.400 0.021 0.000 0.812 2 E CB 1.466 31.179 29.700 0.021 0.000 1.301 2 E HN 0.562 nan 8.360 nan 0.000 0.460 3 T N 0.667 115.236 114.554 0.023 0.000 2.813 3 T HA 0.450 4.801 4.350 0.002 0.000 0.297 3 T C 1.395 176.111 174.700 0.027 0.000 1.036 3 T CA 0.154 62.267 62.100 0.021 0.000 1.044 3 T CB 1.461 70.339 68.868 0.016 0.000 0.993 3 T HN 0.523 nan 8.240 nan 0.000 0.535 4 A N 1.326 124.155 122.820 0.015 0.000 1.902 4 A HA 0.171 4.493 4.320 0.002 0.000 0.217 4 A C 2.692 180.290 177.584 0.023 0.000 1.181 4 A CA 1.855 53.896 52.037 0.006 0.000 0.623 4 A CB -1.583 17.392 19.000 -0.043 0.000 0.818 4 A HN 1.266 nan 8.150 nan 0.000 0.443 5 A N -0.067 122.757 122.820 0.006 0.000 1.883 5 A HA 0.109 4.431 4.320 0.002 0.000 0.217 5 A C 2.523 180.172 177.584 0.108 0.000 1.186 5 A CA 2.287 54.341 52.037 0.029 0.000 0.624 5 A CB -1.081 17.914 19.000 -0.008 0.000 0.822 5 A HN 1.107 nan 8.150 nan 0.000 0.444 6 A N -0.404 122.460 122.820 0.073 0.000 1.933 6 A HA -0.167 4.154 4.320 0.002 0.000 0.218 6 A C 2.140 179.771 177.584 0.079 0.000 1.175 6 A CA 2.009 54.090 52.037 0.073 0.000 0.628 6 A CB -0.447 18.580 19.000 0.044 0.000 0.814 6 A HN 0.577 nan 8.150 nan 0.000 0.444 7 K N -1.440 119.007 120.400 0.079 0.000 2.057 7 K HA -0.165 4.157 4.320 0.002 0.000 0.207 7 K C 1.821 178.468 176.600 0.080 0.000 1.049 7 K CA 1.619 57.943 56.287 0.062 0.000 0.931 7 K CB -0.352 32.188 32.500 0.065 0.000 0.714 7 K HN 0.396 nan 8.250 nan 0.000 0.440 8 F N 2.363 122.330 119.950 0.028 0.000 2.095 8 F HA -0.206 4.322 4.527 0.001 0.000 0.298 8 F C 1.859 177.712 175.800 0.087 0.000 1.104 8 F CA 1.872 59.933 58.000 0.103 0.000 1.232 8 F CB -0.046 38.997 39.000 0.072 0.000 0.987 8 F HN 0.152 nan 8.300 nan 0.000 0.475 9 E N -0.169 120.153 120.200 0.202 0.000 2.077 9 E HA -0.271 4.080 4.350 0.002 0.000 0.193 9 E C 2.335 178.925 176.600 -0.016 0.000 0.989 9 E CA 1.248 57.709 56.400 0.103 0.000 0.800 9 E CB -0.313 29.471 29.700 0.139 0.000 0.746 9 E HN 0.427 nan 8.360 nan 0.000 0.452 10 R N 0.967 121.451 120.500 -0.027 0.000 2.075 10 R HA -0.141 4.201 4.340 0.002 0.000 0.232 10 R C 2.112 178.349 176.300 -0.105 0.000 1.126 10 R CA 1.396 57.472 56.100 -0.040 0.000 0.963 10 R CB 0.099 30.381 30.300 -0.029 0.000 0.858 10 R HN 0.183 nan 8.270 nan 0.000 0.435 11 Q N -1.445 118.177 119.800 -0.296 0.000 2.269 11 Q HA -0.068 4.273 4.340 0.002 0.000 0.201 11 Q C 0.880 176.292 176.000 -0.980 0.000 0.946 11 Q CA 0.830 56.248 55.803 -0.641 0.000 0.877 11 Q CB 0.447 28.650 28.738 -0.891 0.000 0.963 11 Q HN 0.564 nan 8.270 nan 0.000 0.472 12 H N -2.139 116.629 119.070 -0.503 0.000 3.360 12 H HA 0.257 4.814 4.556 0.002 0.000 0.262 12 H C -0.005 175.130 175.328 -0.323 0.000 1.149 12 H CA 0.007 55.647 56.048 -0.679 0.000 1.181 12 H CB 0.965 30.084 29.762 -1.071 0.000 1.564 12 H HN 0.081 nan 8.280 nan 0.000 0.565 13 M N 1.341 120.924 119.600 -0.028 0.000 2.180 13 M HA 0.224 4.705 4.480 0.002 0.000 0.350 13 M C -0.575 175.818 176.300 0.156 0.000 1.125 13 M CA -0.270 55.080 55.300 0.083 0.000 1.031 13 M CB 1.653 34.310 32.600 0.095 0.000 1.623 13 M HN -0.025 nan 8.290 nan 0.000 0.451 14 D N 1.001 121.489 120.400 0.147 0.000 2.621 14 D HA 0.309 4.950 4.640 0.002 0.000 0.274 14 D C 0.186 176.625 176.300 0.232 0.000 1.215 14 D CA -0.002 54.096 54.000 0.163 0.000 0.810 14 D CB 0.763 41.669 40.800 0.176 0.000 1.248 14 D HN 0.422 nan 8.370 nan 0.000 0.517 15 S N -0.518 115.273 115.700 0.151 0.000 2.474 15 S HA -0.085 4.386 4.470 0.002 0.000 0.235 15 S C 1.840 176.505 174.600 0.108 0.000 0.997 15 S CA 0.458 58.740 58.200 0.137 0.000 0.949 15 S CB 0.155 63.414 63.200 0.097 0.000 0.766 15 S HN 0.378 nan 8.310 nan 0.000 0.517 16 S N 1.356 117.110 115.700 0.090 0.000 2.447 16 S HA -0.028 4.444 4.470 0.002 0.000 0.233 16 S C 1.093 175.705 174.600 0.021 0.000 1.006 16 S CA 0.861 59.089 58.200 0.047 0.000 0.957 16 S CB -0.214 63.005 63.200 0.032 0.000 0.773 16 S HN 0.782 nan 8.310 nan 0.000 0.507 17 T N -0.940 113.624 114.554 0.017 0.000 2.807 17 T HA 0.531 4.882 4.350 0.002 0.000 0.279 17 T C 0.736 175.304 174.700 -0.220 0.000 0.993 17 T CA -0.759 61.270 62.100 -0.118 0.000 0.970 17 T CB 1.936 70.692 68.868 -0.187 0.000 0.950 17 T HN -0.107 nan 8.240 nan 0.000 0.441 18 S N 1.934 117.521 115.700 -0.187 0.000 2.348 18 S HA 0.404 4.875 4.470 0.002 0.000 0.219 18 S C 1.247 175.711 174.600 -0.227 0.000 1.033 18 S CA 0.439 58.559 58.200 -0.134 0.000 0.974 18 S CB -0.192 62.962 63.200 -0.077 0.000 0.868 18 S HN 1.446 nan 8.310 nan 0.000 0.459 19 A N -0.408 122.230 122.820 -0.304 0.000 2.012 19 A HA 0.610 4.931 4.320 0.002 0.000 0.237 19 A C 0.007 177.456 177.584 -0.225 0.000 1.940 19 A CA 0.065 51.932 52.037 -0.282 0.000 1.903 19 A CB -0.552 18.376 19.000 -0.119 0.000 0.745 19 A HN 0.482 nan 8.150 nan 0.000 0.926 20 A N -0.119 122.533 122.820 -0.280 0.000 2.592 20 A HA 0.590 4.911 4.320 0.002 0.000 0.290 20 A C 0.612 178.076 177.584 -0.200 0.000 0.998 20 A CA 0.495 52.422 52.037 -0.184 0.000 0.983 20 A CB -0.184 18.740 19.000 -0.127 0.000 1.240 20 A HN 1.011 nan 8.150 nan 0.000 0.535 21 S N 2.513 118.008 115.700 -0.343 0.000 2.811 21 S HA 0.195 4.667 4.470 0.002 0.000 0.325 21 S C 1.056 175.581 174.600 -0.124 0.000 1.224 21 S CA 0.605 58.564 58.200 -0.402 0.000 1.125 21 S CB -0.050 62.691 63.200 -0.766 0.000 0.867 21 S HN 0.915 nan 8.310 nan 0.000 0.512 22 S N 3.128 118.831 115.700 0.004 0.000 2.617 22 S HA 0.151 4.622 4.470 0.002 0.000 0.259 22 S C 1.552 176.196 174.600 0.074 0.000 1.301 22 S CA -0.212 58.008 58.200 0.035 0.000 0.984 22 S CB 0.596 63.823 63.200 0.045 0.000 0.954 22 S HN 0.748 nan 8.310 nan 0.000 0.572 23 S N 0.894 116.627 115.700 0.055 0.000 2.469 23 S HA -0.106 4.365 4.470 0.002 0.000 0.238 23 S C 1.143 175.796 174.600 0.089 0.000 0.998 23 S CA 0.763 59.004 58.200 0.068 0.000 0.957 23 S CB -0.751 62.477 63.200 0.046 0.000 0.764 23 S HN 0.747 nan 8.310 nan 0.000 0.514 24 N N 0.388 119.138 118.700 0.084 0.000 2.422 24 N HA 0.065 4.807 4.740 0.002 0.000 0.181 24 N C 1.098 176.657 175.510 0.082 0.000 1.080 24 N CA 0.501 53.593 53.050 0.070 0.000 0.893 24 N CB -0.451 38.059 38.487 0.038 0.000 0.973 24 N HN 0.600 nan 8.380 nan 0.000 0.456 25 Y N 1.621 121.912 120.300 -0.014 0.000 2.053 25 Y HA -0.322 4.229 4.550 0.002 0.000 0.277 25 Y C 2.402 178.265 175.900 -0.061 0.000 1.159 25 Y CA 1.693 59.764 58.100 -0.049 0.000 1.125 25 Y CB -0.527 37.906 38.460 -0.045 0.000 0.969 25 Y HN 0.021 nan 8.280 nan 0.000 0.492 26 c N 0.972 119.644 118.600 0.120 0.000 2.429 26 c HA -0.197 4.374 4.570 0.002 0.000 0.277 26 c C 2.498 176.534 174.090 -0.090 0.000 1.262 26 c CA 1.259 57.581 56.329 -0.012 0.000 1.733 26 c CB -1.445 41.146 42.510 0.135 0.000 2.010 26 c HN 0.652 nan 8.230 nan 0.000 0.483 27 N N 0.848 119.583 118.700 0.059 0.000 2.094 27 N HA -0.173 4.569 4.740 0.002 0.000 0.191 27 N C 1.752 177.244 175.510 -0.030 0.000 1.023 27 N CA 1.528 54.633 53.050 0.092 0.000 0.857 27 N CB -0.535 38.008 38.487 0.094 0.000 1.013 27 N HN 0.677 nan 8.380 nan 0.000 0.426 28 Q N -0.553 119.176 119.800 -0.117 0.000 2.049 28 Q HA 0.105 4.446 4.340 0.002 0.000 0.198 28 Q C 1.976 177.821 176.000 -0.257 0.000 0.971 28 Q CA 0.842 56.545 55.803 -0.167 0.000 0.833 28 Q CB 0.019 28.649 28.738 -0.179 0.000 0.896 28 Q HN 0.280 nan 8.270 nan 0.000 0.434 29 M N -0.268 119.067 119.600 -0.443 0.000 2.200 29 M HA -0.053 4.428 4.480 0.002 0.000 0.265 29 M C 2.056 178.183 176.300 -0.287 0.000 1.066 29 M CA 1.154 56.114 55.300 -0.567 0.000 1.127 29 M CB -0.486 31.399 32.600 -1.191 0.000 1.379 29 M HN 0.312 nan 8.290 nan 0.000 0.420 30 M N -0.022 119.444 119.600 -0.224 0.000 2.108 30 M HA -0.200 4.281 4.480 0.002 0.000 0.261 30 M C 2.089 178.344 176.300 -0.075 0.000 1.066 30 M CA 1.576 56.776 55.300 -0.166 0.000 1.107 30 M CB -1.279 31.029 32.600 -0.487 0.000 1.356 30 M HN 0.257 nan 8.290 nan 0.000 0.406 31 K N 0.521 120.882 120.400 -0.065 0.000 2.001 31 K HA -0.120 4.201 4.320 0.002 0.000 0.208 31 K C 2.125 178.693 176.600 -0.053 0.000 1.048 31 K CA 1.920 58.187 56.287 -0.033 0.000 0.932 31 K CB -0.008 32.475 32.500 -0.029 0.000 0.715 31 K HN 0.354 nan 8.250 nan 0.000 0.437 32 S N 0.316 115.959 115.700 -0.094 0.000 2.419 32 S HA -0.050 4.421 4.470 0.002 0.000 0.233 32 S C 1.602 176.159 174.600 -0.073 0.000 1.016 32 S CA 0.557 58.702 58.200 -0.092 0.000 0.974 32 S CB -0.148 62.973 63.200 -0.132 0.000 0.786 32 S HN 0.228 nan 8.310 nan 0.000 0.492 33 R N 1.746 122.206 120.500 -0.067 0.000 2.334 33 R HA 0.256 4.597 4.340 0.002 0.000 0.220 33 R C -0.101 176.185 176.300 -0.023 0.000 0.917 33 R CA 0.058 56.140 56.100 -0.030 0.000 1.073 33 R CB -1.020 29.300 30.300 0.032 0.000 1.056 33 R HN 0.530 nan 8.270 nan 0.000 0.506 34 N N 0.610 119.299 118.700 -0.020 0.000 2.776 34 N HA -0.176 4.565 4.740 0.002 0.000 0.249 34 N C 0.258 175.769 175.510 0.001 0.000 1.111 34 N CA 0.562 53.609 53.050 -0.004 0.000 0.711 34 N CB -1.580 36.904 38.487 -0.005 0.000 1.065 34 N HN 0.290 nan 8.380 nan 0.000 0.556 35 L N -0.145 121.076 121.223 -0.003 0.000 2.628 35 L HA 0.117 4.459 4.340 0.002 0.000 0.229 35 L C 1.616 178.523 176.870 0.061 0.000 1.137 35 L CA 1.066 55.903 54.840 -0.004 0.000 0.909 35 L CB 0.095 42.117 42.059 -0.063 0.000 1.137 35 L HN 0.284 nan 8.230 nan 0.000 0.470 36 T N -5.358 109.251 114.554 0.092 0.000 3.231 36 T HA 0.104 4.456 4.350 0.002 0.000 0.292 36 T C 1.224 176.056 174.700 0.221 0.000 1.001 36 T CA -0.418 61.788 62.100 0.176 0.000 0.920 36 T CB 0.445 69.417 68.868 0.174 0.000 1.140 36 T HN 0.062 nan 8.240 nan 0.000 0.525 37 K N 1.254 121.749 120.400 0.158 0.000 2.021 37 K HA -0.033 4.288 4.320 0.002 0.000 0.205 37 K C 1.196 177.938 176.600 0.237 0.000 1.047 37 K CA 1.457 57.842 56.287 0.163 0.000 0.943 37 K CB 0.079 32.629 32.500 0.083 0.000 0.725 37 K HN 0.196 nan 8.250 nan 0.000 0.439 38 D N 0.213 120.686 120.400 0.121 0.000 2.301 38 D HA 0.006 4.647 4.640 0.002 0.000 0.206 38 D C 0.405 176.563 176.300 -0.236 0.000 0.979 38 D CA 0.562 54.559 54.000 -0.005 0.000 0.874 38 D CB 0.530 41.317 40.800 -0.022 0.000 0.968 38 D HN 0.320 nan 8.370 nan 0.000 0.510 39 R N -1.508 118.914 120.500 -0.129 0.000 2.741 39 R HA 0.421 4.762 4.340 0.002 0.000 0.274 39 R C -1.406 174.961 176.300 0.112 0.000 1.029 39 R CA -0.756 55.203 56.100 -0.236 0.000 0.880 39 R CB 0.467 30.652 30.300 -0.192 0.000 1.264 39 R HN -0.207 nan 8.270 nan 0.000 0.465 40 c N 1.820 120.514 118.600 0.158 0.000 2.442 40 c HA 0.260 4.832 4.570 0.002 0.000 0.362 40 c C 0.420 174.609 174.090 0.166 0.000 1.242 40 c CA -0.291 56.166 56.329 0.212 0.000 1.741 40 c CB -0.655 41.932 42.510 0.129 0.000 2.378 40 c HN 0.693 nan 8.230 nan 0.000 0.549 41 K N 4.989 125.508 120.400 0.198 0.000 2.436 41 K HA 0.047 4.368 4.320 0.002 0.000 0.282 41 K C -1.545 175.185 176.600 0.216 0.000 1.044 41 K CA -0.645 55.724 56.287 0.138 0.000 1.028 41 K CB 0.721 33.260 32.500 0.066 0.000 0.919 41 K HN 0.352 nan 8.250 nan 0.000 0.474 42 P HA -0.100 nan 4.420 nan 0.000 0.216 42 P C -0.586 176.819 177.300 0.176 0.000 1.153 42 P CA 0.544 63.722 63.100 0.131 0.000 0.844 42 P CB 0.359 32.097 31.700 0.063 0.000 0.787 43 V N -0.567 119.418 119.914 0.118 0.000 2.733 43 V HA 0.488 4.609 4.120 0.002 0.000 0.306 43 V C -0.842 175.255 176.094 0.005 0.000 1.084 43 V CA -0.567 61.782 62.300 0.081 0.000 0.905 43 V CB 1.880 33.740 31.823 0.062 0.000 1.010 43 V HN -0.054 nan 8.190 nan 0.000 0.424 44 N N 1.471 120.124 118.700 -0.078 0.000 2.371 44 N HA 0.612 5.353 4.740 0.002 0.000 0.280 44 N C -1.163 174.121 175.510 -0.378 0.000 1.084 44 N CA -0.258 52.648 53.050 -0.240 0.000 0.892 44 N CB 2.392 40.654 38.487 -0.374 0.000 1.653 44 N HN 0.622 nan 8.380 nan 0.000 0.480 45 T N 2.523 116.751 114.554 -0.542 0.000 2.823 45 T HA 0.520 4.871 4.350 0.002 0.000 0.279 45 T C -0.986 173.245 174.700 -0.782 0.000 0.998 45 T CA -0.165 61.537 62.100 -0.664 0.000 0.994 45 T CB 0.257 68.481 68.868 -1.073 0.000 0.960 45 T HN 0.242 nan 8.240 nan 0.000 0.448 46 F N 1.579 121.356 119.950 -0.288 0.000 2.443 46 F HA 0.572 5.100 4.527 0.002 0.000 0.335 46 F C 0.036 175.564 175.800 -0.454 0.000 1.104 46 F CA -1.034 56.794 58.000 -0.288 0.000 1.013 46 F CB 1.429 40.358 39.000 -0.119 0.000 1.136 46 F HN 0.170 nan 8.300 nan 0.000 0.470 47 V N 3.458 123.263 119.914 -0.182 0.000 2.398 47 V HA 0.250 4.371 4.120 0.002 0.000 0.286 47 V C -0.219 175.762 176.094 -0.189 0.000 1.026 47 V CA -0.812 61.385 62.300 -0.172 0.000 0.868 47 V CB 1.048 32.906 31.823 0.058 0.000 0.982 47 V HN 0.646 nan 8.190 nan 0.000 0.443 48 H N 3.774 122.895 119.070 0.086 0.000 2.423 48 H HA 0.501 5.059 4.556 0.002 0.000 0.227 48 H C -0.193 175.167 175.328 0.053 0.000 1.596 48 H CA -0.266 55.816 56.048 0.056 0.000 1.207 48 H CB 0.340 30.108 29.762 0.011 0.000 1.595 48 H HN 0.616 nan 8.280 nan 0.000 0.534 49 E N 0.704 120.987 120.200 0.138 0.000 2.410 49 E HA 0.238 4.589 4.350 0.002 0.000 0.269 49 E C 0.076 176.738 176.600 0.103 0.000 0.937 49 E CA -0.815 55.650 56.400 0.110 0.000 0.793 49 E CB 1.884 31.642 29.700 0.097 0.000 1.314 49 E HN 0.341 nan 8.360 nan 0.000 0.447 50 S N 0.130 115.880 115.700 0.084 0.000 2.573 50 S HA 0.004 4.475 4.470 0.002 0.000 0.277 50 S C 1.235 175.887 174.600 0.086 0.000 1.346 50 S CA -0.501 57.745 58.200 0.076 0.000 1.034 50 S CB 0.543 63.778 63.200 0.059 0.000 0.879 50 S HN 0.531 nan 8.310 nan 0.000 0.528 51 L N 2.650 123.924 121.223 0.085 0.000 2.043 51 L HA -0.038 4.303 4.340 0.002 0.000 0.212 51 L C 2.626 179.536 176.870 0.067 0.000 1.075 51 L CA 2.495 57.390 54.840 0.092 0.000 0.752 51 L CB -1.581 40.528 42.059 0.083 0.000 0.891 51 L HN 0.968 nan 8.230 nan 0.000 0.432 52 A N -0.964 121.886 122.820 0.051 0.000 1.908 52 A HA -0.242 4.080 4.320 0.002 0.000 0.218 52 A C 2.015 179.620 177.584 0.035 0.000 1.181 52 A CA 1.990 54.048 52.037 0.035 0.000 0.627 52 A CB -0.850 18.169 19.000 0.031 0.000 0.818 52 A HN 0.534 nan 8.150 nan 0.000 0.445 53 D N -0.522 119.907 120.400 0.049 0.000 2.144 53 D HA -0.076 4.566 4.640 0.002 0.000 0.200 53 D C 2.050 178.380 176.300 0.050 0.000 0.978 53 D CA 1.328 55.359 54.000 0.051 0.000 0.833 53 D CB -0.286 40.551 40.800 0.061 0.000 0.961 53 D HN 0.226 nan 8.370 nan 0.000 0.470 54 V N 0.678 120.634 119.914 0.069 0.000 2.379 54 V HA -0.208 3.913 4.120 0.002 0.000 0.245 54 V C 2.399 178.493 176.094 -0.000 0.000 1.044 54 V CA 1.391 63.738 62.300 0.079 0.000 1.036 54 V CB -0.497 31.435 31.823 0.180 0.000 0.664 54 V HN 0.175 nan 8.190 nan 0.000 0.453 55 Q N 0.058 119.851 119.800 -0.011 0.000 2.135 55 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 55 Q C 2.356 178.304 176.000 -0.086 0.000 0.981 55 Q CA 1.737 57.495 55.803 -0.076 0.000 0.856 55 Q CB -0.431 28.280 28.738 -0.045 0.000 0.902 55 Q HN 0.676 nan 8.270 nan 0.000 0.425 56 A N 0.302 123.099 122.820 -0.039 0.000 2.070 56 A HA -0.117 4.204 4.320 0.002 0.000 0.220 56 A C 2.219 179.768 177.584 -0.059 0.000 1.159 56 A CA 1.000 53.019 52.037 -0.030 0.000 0.656 56 A CB -0.457 18.550 19.000 0.012 0.000 0.800 56 A HN 0.223 nan 8.150 nan 0.000 0.453 57 V N -0.916 118.952 119.914 -0.076 0.000 2.594 57 V HA -0.308 3.813 4.120 0.002 0.000 0.253 57 V C 2.312 178.291 176.094 -0.192 0.000 1.069 57 V CA 1.792 64.032 62.300 -0.100 0.000 1.082 57 V CB -1.205 30.575 31.823 -0.072 0.000 0.680 57 V HN 0.716 nan 8.190 nan 0.000 0.469 58 c N 0.713 119.129 118.600 -0.305 0.000 2.466 58 c HA -0.034 4.538 4.570 0.002 0.000 0.283 58 c C 2.652 176.365 174.090 -0.628 0.000 1.472 58 c CA 1.090 57.038 56.329 -0.635 0.000 1.765 58 c CB -1.496 40.698 42.510 -0.526 0.000 1.724 58 c HN 0.744 nan 8.230 nan 0.000 0.560 59 S N -1.336 114.203 115.700 -0.269 0.000 2.554 59 S HA 0.169 4.640 4.470 0.002 0.000 0.226 59 S C 0.587 175.192 174.600 0.008 0.000 0.980 59 S CA -0.279 57.856 58.200 -0.109 0.000 0.939 59 S CB 0.025 63.207 63.200 -0.030 0.000 0.832 59 S HN 0.712 nan 8.310 nan 0.000 0.486 60 Q N 1.354 121.133 119.800 -0.035 0.000 3.028 60 Q HA 0.367 4.708 4.340 0.002 0.000 0.204 60 Q C -0.293 175.657 176.000 -0.083 0.000 1.155 60 Q CA -0.706 55.022 55.803 -0.125 0.000 0.447 60 Q CB 0.209 28.689 28.738 -0.430 0.000 5.412 60 Q HN 0.253 nan 8.270 nan 0.000 0.322 61 K N 2.275 122.419 120.400 -0.427 0.000 2.310 61 K HA 0.052 4.374 4.320 0.002 0.000 0.290 61 K C -0.607 175.962 176.600 -0.051 0.000 1.077 61 K CA 0.072 56.267 56.287 -0.154 0.000 0.922 61 K CB 0.086 32.453 32.500 -0.223 0.000 1.057 61 K HN 0.394 nan 8.250 nan 0.000 0.479 62 N N 3.843 122.532 118.700 -0.018 0.000 2.452 62 N HA 0.069 4.810 4.740 0.002 0.000 0.266 62 N C -0.659 174.709 175.510 -0.237 0.000 1.175 62 N CA -0.433 52.446 53.050 -0.284 0.000 0.945 62 N CB 0.664 39.058 38.487 -0.155 0.000 1.063 62 N HN 0.344 nan 8.380 nan 0.000 0.472 63 V N 0.637 120.362 119.914 -0.316 0.000 3.040 63 V HA 0.788 4.909 4.120 0.002 0.000 0.312 63 V C -0.058 175.913 176.094 -0.205 0.000 1.115 63 V CA -1.234 60.944 62.300 -0.203 0.000 0.998 63 V CB 1.076 32.802 31.823 -0.161 0.000 1.042 63 V HN 0.681 nan 8.190 nan 0.000 0.433 64 A N 1.260 123.998 122.820 -0.137 0.000 2.477 64 A HA 0.496 4.818 4.320 0.002 0.000 0.246 64 A C 0.501 178.018 177.584 -0.111 0.000 1.078 64 A CA -0.032 51.937 52.037 -0.113 0.000 0.770 64 A CB -0.395 18.558 19.000 -0.078 0.000 1.011 64 A HN 1.198 nan 8.150 nan 0.000 0.494 65 c N 2.058 120.597 118.600 -0.101 0.000 2.656 65 c HA 0.172 4.743 4.570 0.002 0.000 0.391 65 c C 2.037 176.089 174.090 -0.063 0.000 1.300 65 c CA -0.488 55.790 56.329 -0.084 0.000 2.302 65 c CB 0.232 42.703 42.510 -0.065 0.000 2.655 65 c HN 1.040 nan 8.230 nan 0.000 0.656 66 K N 1.644 122.010 120.400 -0.057 0.000 2.160 66 K HA -0.179 4.143 4.320 0.002 0.000 0.206 66 K C 1.480 178.058 176.600 -0.037 0.000 1.047 66 K CA 1.934 58.196 56.287 -0.042 0.000 0.930 66 K CB -0.169 32.311 32.500 -0.033 0.000 0.720 66 K HN 0.783 nan 8.250 nan 0.000 0.450 67 N N -0.475 118.201 118.700 -0.041 0.000 2.461 67 N HA -0.015 4.726 4.740 0.002 0.000 0.188 67 N C 0.965 176.456 175.510 -0.031 0.000 1.134 67 N CA 1.032 54.061 53.050 -0.036 0.000 0.878 67 N CB 0.539 39.000 38.487 -0.043 0.000 0.972 67 N HN 0.243 nan 8.380 nan 0.000 0.456 68 G N -0.797 107.982 108.800 -0.035 0.000 2.195 68 G HA2 -0.301 3.661 3.960 0.002 0.000 0.246 68 G HA3 -0.301 3.661 3.960 0.002 0.000 0.246 68 G C -0.167 174.715 174.900 -0.031 0.000 0.984 68 G CA 0.182 45.262 45.100 -0.032 0.000 0.633 68 G HN 0.509 nan 8.290 nan 0.000 0.525 69 Q N 0.098 119.880 119.800 -0.029 0.000 2.492 69 Q HA 0.466 4.807 4.340 0.002 0.000 0.238 69 Q C 1.527 177.501 176.000 -0.043 0.000 1.045 69 Q CA 0.755 56.545 55.803 -0.022 0.000 0.934 69 Q CB 0.499 29.234 28.738 -0.005 0.000 1.276 69 Q HN 0.480 nan 8.270 nan 0.000 0.521 70 T N -2.848 111.683 114.554 -0.038 0.000 3.134 70 T HA 0.036 4.388 4.350 0.002 0.000 0.260 70 T C 0.453 175.086 174.700 -0.111 0.000 1.027 70 T CA -0.352 61.704 62.100 -0.073 0.000 0.913 70 T CB -0.086 68.753 68.868 -0.048 0.000 1.046 70 T HN 0.612 nan 8.240 nan 0.000 0.553 71 N N 0.741 119.404 118.700 -0.061 0.000 2.455 71 N HA 0.157 4.898 4.740 0.002 0.000 0.258 71 N C -0.481 174.951 175.510 -0.131 0.000 1.158 71 N CA -0.443 52.608 53.050 0.002 0.000 0.893 71 N CB -0.731 37.862 38.487 0.177 0.000 1.173 71 N HN 0.280 nan 8.380 nan 0.000 0.503 72 c N 0.502 118.875 118.600 -0.379 0.000 2.365 72 c HA 0.603 5.175 4.570 0.002 0.000 0.349 72 c C -0.703 172.947 174.090 -0.733 0.000 1.191 72 c CA -0.401 55.718 56.329 -0.350 0.000 2.114 72 c CB -0.137 42.246 42.510 -0.211 0.000 2.367 72 c HN 0.434 nan 8.230 nan 0.000 0.530 73 Y N 0.638 120.857 120.300 -0.135 0.000 2.470 73 Y HA 0.471 5.022 4.550 0.003 0.000 0.341 73 Y C -0.096 175.692 175.900 -0.187 0.000 1.021 73 Y CA -0.458 57.553 58.100 -0.149 0.000 1.025 73 Y CB 1.172 39.548 38.460 -0.140 0.000 1.266 73 Y HN 0.614 nan 8.280 nan 0.000 0.448 74 Q N 2.146 121.887 119.800 -0.098 0.000 2.293 74 Q HA 0.515 4.856 4.340 0.002 0.000 0.261 74 Q C -0.538 175.346 176.000 -0.194 0.000 0.960 74 Q CA -0.862 54.860 55.803 -0.136 0.000 0.882 74 Q CB 1.308 29.956 28.738 -0.149 0.000 1.275 74 Q HN 0.801 nan 8.270 nan 0.000 0.445 75 S N 3.013 118.665 115.700 -0.080 0.000 2.549 75 S HA 0.049 4.521 4.470 0.002 0.000 0.283 75 S C 0.318 174.943 174.600 0.042 0.000 1.320 75 S CA -0.282 57.894 58.200 -0.041 0.000 1.058 75 S CB 0.361 63.599 63.200 0.064 0.000 0.882 75 S HN 0.673 nan 8.310 nan 0.000 0.498 76 Y N 2.181 122.565 120.300 0.139 0.000 2.314 76 Y HA 0.095 4.646 4.550 0.001 0.000 0.293 76 Y C 1.637 177.686 175.900 0.249 0.000 1.129 76 Y CA 0.472 58.651 58.100 0.132 0.000 1.201 76 Y CB -0.396 38.111 38.460 0.077 0.000 0.999 76 Y HN 0.573 nan 8.280 nan 0.000 0.541 77 S N -0.491 115.413 115.700 0.339 0.000 2.651 77 S HA 0.342 4.814 4.470 0.002 0.000 0.291 77 S C 0.206 174.805 174.600 -0.003 0.000 1.141 77 S CA -0.753 57.564 58.200 0.195 0.000 1.027 77 S CB 1.156 64.429 63.200 0.122 0.000 1.043 77 S HN 0.300 nan 8.310 nan 0.000 0.530 78 T N 0.302 114.712 114.554 -0.239 0.000 2.898 78 T HA 0.559 4.910 4.350 0.002 0.000 0.301 78 T C -0.189 174.447 174.700 -0.107 0.000 1.049 78 T CA -0.417 61.462 62.100 -0.367 0.000 1.095 78 T CB 0.017 68.682 68.868 -0.338 0.000 0.976 78 T HN 0.471 nan 8.240 nan 0.000 0.539 79 M N 1.795 121.358 119.600 -0.061 0.000 2.530 79 M HA 0.373 4.854 4.480 0.002 0.000 0.307 79 M C 0.154 176.475 176.300 0.036 0.000 1.161 79 M CA -0.908 54.402 55.300 0.018 0.000 0.903 79 M CB 2.563 35.199 32.600 0.059 0.000 1.711 79 M HN 0.764 nan 8.290 nan 0.000 0.451 80 S N 3.413 119.153 115.700 0.068 0.000 2.488 80 S HA 0.570 5.041 4.470 0.002 0.000 0.278 80 S C -0.622 174.057 174.600 0.131 0.000 1.259 80 S CA -0.576 57.691 58.200 0.111 0.000 1.061 80 S CB -0.280 63.003 63.200 0.139 0.000 0.910 80 S HN 0.558 nan 8.310 nan 0.000 0.491 81 I N 1.731 122.367 120.570 0.109 0.000 2.969 81 I HA 0.696 4.867 4.170 0.002 0.000 0.307 81 I C -0.882 175.268 176.117 0.055 0.000 1.149 81 I CA -0.789 60.508 61.300 -0.005 0.000 1.008 81 I CB 2.468 40.471 38.000 0.005 0.000 1.232 81 I HN 0.332 nan 8.210 nan 0.000 0.435 82 T N 1.996 116.551 114.554 0.001 0.000 2.841 82 T HA 0.372 4.724 4.350 0.002 0.000 0.285 82 T C -1.068 173.681 174.700 0.081 0.000 0.991 82 T CA -0.406 61.754 62.100 0.099 0.000 0.966 82 T CB 1.144 70.106 68.868 0.157 0.000 0.962 82 T HN 0.508 nan 8.240 nan 0.000 0.438 83 D N 1.810 122.248 120.400 0.063 0.000 2.177 83 D HA 0.377 5.018 4.640 0.002 0.000 0.247 83 D C -0.445 175.916 176.300 0.101 0.000 1.063 83 D CA -0.226 53.797 54.000 0.037 0.000 0.867 83 D CB 1.291 42.111 40.800 0.034 0.000 1.168 83 D HN 0.489 nan 8.370 nan 0.000 0.445 84 c N 2.728 121.375 118.600 0.079 0.000 2.298 84 c HA 0.530 5.101 4.570 0.002 0.000 0.323 84 c C 0.456 174.666 174.090 0.199 0.000 1.284 84 c CA -0.847 55.558 56.329 0.127 0.000 1.577 84 c CB 0.405 42.901 42.510 -0.023 0.000 2.249 84 c HN 0.464 nan 8.230 nan 0.000 0.497 85 R N 2.457 123.141 120.500 0.306 0.000 2.476 85 R HA 0.294 4.635 4.340 0.002 0.000 0.305 85 R C -0.338 176.101 176.300 0.232 0.000 0.965 85 R CA -0.258 55.991 56.100 0.247 0.000 0.867 85 R CB 1.046 31.424 30.300 0.129 0.000 1.176 85 R HN 0.925 nan 8.270 nan 0.000 0.447 86 E N 2.829 123.087 120.200 0.097 0.000 2.465 86 E HA -0.029 4.322 4.350 0.002 0.000 0.260 86 E C -0.269 176.239 176.600 -0.152 0.000 0.980 86 E CA 0.136 56.355 56.400 -0.302 0.000 0.927 86 E CB 0.738 30.274 29.700 -0.274 0.000 0.934 86 E HN 0.632 nan 8.360 nan 0.000 0.459 87 T N 1.299 115.741 114.554 -0.187 0.000 2.860 87 T HA 0.179 4.531 4.350 0.002 0.000 0.299 87 T C 1.319 175.974 174.700 -0.076 0.000 1.045 87 T CA -0.328 61.719 62.100 -0.089 0.000 1.071 87 T CB 1.442 70.266 68.868 -0.073 0.000 0.985 87 T HN 0.524 nan 8.240 nan 0.000 0.537 88 G N 0.366 109.141 108.800 -0.041 0.000 2.448 88 G HA2 -0.140 3.821 3.960 0.002 0.000 0.219 88 G HA3 -0.140 3.821 3.960 0.002 0.000 0.219 88 G C 1.534 176.415 174.900 -0.033 0.000 1.127 88 G CA 0.725 45.806 45.100 -0.031 0.000 0.766 88 G HN 1.005 nan 8.290 nan 0.000 0.552 89 S N -0.700 114.978 115.700 -0.037 0.000 2.540 89 S HA 0.304 4.776 4.470 0.002 0.000 0.218 89 S C 1.026 175.601 174.600 -0.041 0.000 0.977 89 S CA 0.411 58.592 58.200 -0.031 0.000 0.918 89 S CB 0.143 63.329 63.200 -0.022 0.000 0.806 89 S HN 0.208 nan 8.310 nan 0.000 0.496 90 S N 2.540 118.199 115.700 -0.069 0.000 2.525 90 S HA 0.240 4.712 4.470 0.002 0.000 0.285 90 S C -0.584 173.989 174.600 -0.046 0.000 1.283 90 S CA -0.102 58.044 58.200 -0.089 0.000 1.072 90 S CB -0.087 63.002 63.200 -0.185 0.000 0.867 90 S HN 0.327 nan 8.310 nan 0.000 0.492 91 K N 4.673 125.059 120.400 -0.022 0.000 2.545 91 K HA 0.116 4.437 4.320 0.002 0.000 0.252 91 K C -0.874 175.755 176.600 0.049 0.000 0.948 91 K CA -0.552 55.748 56.287 0.022 0.000 0.827 91 K CB 1.271 33.780 32.500 0.014 0.000 1.128 91 K HN 0.799 nan 8.250 nan 0.000 0.429 92 Y N 5.358 125.642 120.300 -0.027 0.000 2.904 92 Y HA -0.076 4.475 4.550 0.002 0.000 0.336 92 Y C -0.864 175.031 175.900 -0.007 0.000 1.263 92 Y CA -0.242 57.851 58.100 -0.011 0.000 1.547 92 Y CB 0.657 39.114 38.460 -0.005 0.000 1.272 92 Y HN 0.485 nan 8.280 nan 0.000 0.596 93 P HA 0.027 nan 4.420 nan 0.000 0.249 93 P C -0.933 176.144 177.300 -0.372 0.000 1.229 93 P CA 0.599 63.097 63.100 -1.004 0.000 0.788 93 P CB 0.051 31.253 31.700 -0.830 0.000 1.072 94 N N 0.150 118.738 118.700 -0.186 0.000 3.298 94 N HA 0.133 4.874 4.740 0.002 0.000 0.292 94 N C -0.403 175.079 175.510 -0.047 0.000 1.271 94 N CA -0.406 52.590 53.050 -0.091 0.000 1.184 94 N CB -0.342 38.104 38.487 -0.067 0.000 1.452 94 N HN 0.080 nan 8.380 nan 0.000 0.534 95 c N 1.631 120.224 118.600 -0.011 0.000 2.648 95 c HA 0.463 5.034 4.570 0.002 0.000 0.419 95 c C 1.069 175.132 174.090 -0.045 0.000 1.352 95 c CA -0.720 55.603 56.329 -0.010 0.000 1.816 95 c CB -1.387 41.221 42.510 0.162 0.000 2.598 95 c HN 0.543 nan 8.230 nan 0.000 0.598 96 A N 3.585 126.253 122.820 -0.254 0.000 2.365 96 A HA 0.855 5.176 4.320 0.002 0.000 0.318 96 A C -1.334 175.992 177.584 -0.430 0.000 1.091 96 A CA -0.369 51.565 52.037 -0.172 0.000 0.763 96 A CB 0.761 19.706 19.000 -0.092 0.000 1.248 96 A HN 0.809 nan 8.150 nan 0.000 0.442 97 Y N 0.400 120.720 120.300 0.033 0.000 2.524 97 Y HA 0.488 5.040 4.550 0.003 0.000 0.347 97 Y C 0.179 176.109 175.900 0.051 0.000 1.005 97 Y CA -0.670 57.458 58.100 0.046 0.000 1.025 97 Y CB 2.260 40.756 38.460 0.061 0.000 1.275 97 Y HN 0.717 nan 8.280 nan 0.000 0.460 98 K N 1.372 121.895 120.400 0.205 0.000 2.234 98 K HA 0.417 4.738 4.320 0.002 0.000 0.282 98 K C -0.943 175.764 176.600 0.179 0.000 1.039 98 K CA -0.211 56.166 56.287 0.150 0.000 0.928 98 K CB 0.709 33.268 32.500 0.099 0.000 1.039 98 K HN 0.702 nan 8.250 nan 0.000 0.470 99 T N 3.388 118.033 114.554 0.152 0.000 2.743 99 T HA 0.239 4.590 4.350 0.002 0.000 0.292 99 T C -0.976 173.782 174.700 0.097 0.000 0.972 99 T CA -0.349 61.845 62.100 0.156 0.000 0.967 99 T CB 1.187 70.161 68.868 0.177 0.000 0.926 99 T HN 0.549 nan 8.240 nan 0.000 0.459 100 T N 3.727 118.334 114.554 0.088 0.000 2.890 100 T HA 0.353 4.704 4.350 0.002 0.000 0.295 100 T C -0.392 174.333 174.700 0.042 0.000 0.993 100 T CA -0.751 61.382 62.100 0.055 0.000 0.979 100 T CB 1.730 70.632 68.868 0.056 0.000 0.967 100 T HN 0.433 nan 8.240 nan 0.000 0.441 101 Q N 2.261 122.071 119.800 0.017 0.000 2.293 101 Q HA 0.718 5.060 4.340 0.002 0.000 0.251 101 Q C -0.803 175.212 176.000 0.026 0.000 0.930 101 Q CA -0.202 55.609 55.803 0.014 0.000 0.893 101 Q CB 0.839 29.563 28.738 -0.022 0.000 1.215 101 Q HN 0.905 nan 8.270 nan 0.000 0.425 102 A N 3.728 126.571 122.820 0.037 0.000 2.593 102 A HA 0.674 4.995 4.320 0.002 0.000 0.290 102 A C -1.498 176.106 177.584 0.034 0.000 1.126 102 A CA -0.916 51.142 52.037 0.034 0.000 0.695 102 A CB 1.552 20.577 19.000 0.041 0.000 1.290 102 A HN 0.808 nan 8.150 nan 0.000 0.414 103 N N 1.305 120.016 118.700 0.017 0.000 2.531 103 N HA 0.430 5.171 4.740 0.002 0.000 0.268 103 N C -1.358 174.132 175.510 -0.032 0.000 1.023 103 N CA -0.224 52.824 53.050 -0.003 0.000 0.896 103 N CB 1.640 40.120 38.487 -0.011 0.000 1.233 103 N HN 0.565 nan 8.380 nan 0.000 0.512 104 K N 0.494 120.869 120.400 -0.042 0.000 2.509 104 K HA 0.369 4.691 4.320 0.002 0.000 0.266 104 K C -0.910 175.624 176.600 -0.109 0.000 0.987 104 K CA -0.773 55.483 56.287 -0.052 0.000 0.868 104 K CB 2.169 34.700 32.500 0.052 0.000 1.421 104 K HN 0.384 nan 8.250 nan 0.000 0.444 105 H N 1.870 120.968 119.070 0.045 0.000 2.722 105 H HA 0.179 4.737 4.556 0.003 0.000 0.328 105 H C 0.142 175.476 175.328 0.010 0.000 1.067 105 H CA 0.027 56.090 56.048 0.025 0.000 1.447 105 H CB 0.506 30.272 29.762 0.007 0.000 1.469 105 H HN 0.478 nan 8.280 nan 0.000 0.544 106 I N 0.610 121.234 120.570 0.089 0.000 2.566 106 I HA 0.476 4.647 4.170 0.002 0.000 0.303 106 I C -0.388 175.630 176.117 -0.164 0.000 0.983 106 I CA -0.772 60.506 61.300 -0.038 0.000 1.235 106 I CB 1.235 39.254 38.000 0.032 0.000 1.386 106 I HN 0.332 nan 8.210 nan 0.000 0.494 107 I N 6.046 126.388 120.570 -0.380 0.000 2.418 107 I HA 0.459 4.631 4.170 0.002 0.000 0.287 107 I C -0.430 175.413 176.117 -0.456 0.000 1.008 107 I CA -0.897 60.210 61.300 -0.321 0.000 1.104 107 I CB 1.881 39.737 38.000 -0.239 0.000 1.264 107 I HN 0.564 nan 8.210 nan 0.000 0.438 108 V N 2.670 122.424 119.914 -0.267 0.000 2.914 108 V HA 0.926 5.047 4.120 0.002 0.000 0.314 108 V C -0.077 175.953 176.094 -0.106 0.000 1.084 108 V CA -0.747 61.421 62.300 -0.220 0.000 0.963 108 V CB 1.744 33.438 31.823 -0.216 0.000 1.025 108 V HN 0.739 nan 8.190 nan 0.000 0.432 109 A N 1.940 124.717 122.820 -0.072 0.000 2.301 109 A HA 0.752 5.073 4.320 0.002 0.000 0.312 109 A C -0.106 177.380 177.584 -0.163 0.000 1.182 109 A CA -0.322 51.701 52.037 -0.023 0.000 0.826 109 A CB 0.411 19.479 19.000 0.114 0.000 1.134 109 A HN 1.153 nan 8.150 nan 0.000 0.501 110 c N 1.646 120.133 118.600 -0.189 0.000 2.456 110 c HA 0.817 5.388 4.570 0.002 0.000 0.325 110 c C 0.137 173.874 174.090 -0.589 0.000 1.217 110 c CA -0.470 55.496 56.329 -0.605 0.000 1.687 110 c CB 0.693 42.530 42.510 -1.122 0.000 2.270 110 c HN 0.960 nan 8.230 nan 0.000 0.499 111 E N 0.266 120.162 120.200 -0.506 0.000 2.433 111 E HA 0.637 4.988 4.350 0.002 0.000 0.278 111 E C -0.226 176.368 176.600 -0.010 0.000 0.976 111 E CA -0.340 55.996 56.400 -0.107 0.000 0.793 111 E CB 2.321 31.994 29.700 -0.045 0.000 1.311 111 E HN 1.247 nan 8.360 nan 0.000 0.460 112 G N 1.499 110.396 108.800 0.162 0.000 2.710 112 G HA2 -0.159 3.802 3.960 0.002 0.000 0.668 112 G HA3 -0.159 3.802 3.960 0.002 0.000 0.668 112 G C -1.119 173.868 174.900 0.144 0.000 1.320 112 G CA -0.466 44.698 45.100 0.107 0.000 0.860 112 G HN 0.532 nan 8.290 nan 0.000 0.538 113 N N 1.195 119.938 118.700 0.071 0.000 2.531 113 N HA 0.644 5.385 4.740 0.002 0.000 0.268 113 N C -1.333 174.195 175.510 0.030 0.000 1.023 113 N CA -0.979 52.102 53.050 0.052 0.000 0.896 113 N CB 1.223 39.726 38.487 0.027 0.000 1.233 113 N HN 0.725 nan 8.380 nan 0.000 0.512 114 P HA 0.113 nan 4.420 nan 0.000 0.272 114 P C -1.048 176.300 177.300 0.080 0.000 1.230 114 P CA -0.177 62.948 63.100 0.042 0.000 0.788 114 P CB 0.518 32.228 31.700 0.017 0.000 0.949 115 Y N 2.068 122.320 120.300 -0.079 0.000 2.539 115 Y HA 0.332 4.883 4.550 0.002 0.000 0.352 115 Y C 0.201 176.015 175.900 -0.144 0.000 1.004 115 Y CA -0.381 57.654 58.100 -0.109 0.000 1.278 115 Y CB -0.225 38.160 38.460 -0.126 0.000 1.136 115 Y HN 0.227 nan 8.280 nan 0.000 0.528 116 V N 4.088 123.820 119.914 -0.303 0.000 3.102 116 V HA 0.737 4.858 4.120 0.002 0.000 0.312 116 V C -2.942 172.862 176.094 -0.485 0.000 1.135 116 V CA -3.368 58.736 62.300 -0.327 0.000 1.022 116 V CB 1.998 33.707 31.823 -0.190 0.000 1.056 116 V HN 0.464 nan 8.190 nan 0.000 0.436 117 P HA 0.265 nan 4.420 nan 0.000 0.267 117 P C 0.516 177.322 177.300 -0.823 0.000 1.205 117 P CA 0.292 62.868 63.100 -0.872 0.000 0.765 117 P CB 0.993 31.822 31.700 -1.451 0.000 0.828 118 V N -0.126 119.428 119.914 -0.600 0.000 3.562 118 V HA 0.337 4.458 4.120 0.002 0.000 0.270 118 V C 0.143 176.016 176.094 -0.368 0.000 1.418 118 V CA 0.587 62.628 62.300 -0.432 0.000 1.033 118 V CB -0.472 31.046 31.823 -0.509 0.000 0.820 118 V HN 0.447 nan 8.190 nan 0.000 0.441 119 H N -0.298 118.849 119.070 0.129 0.000 2.996 119 H HA 0.495 5.052 4.556 0.002 0.000 0.368 119 H C -1.867 173.623 175.328 0.271 0.000 1.185 119 H CA -0.990 55.223 56.048 0.275 0.000 1.160 119 H CB 2.359 32.192 29.762 0.118 0.000 1.820 119 H HN 0.250 nan 8.280 nan 0.000 0.547 120 F N 1.842 121.877 119.950 0.142 0.000 2.391 120 F HA 0.122 4.649 4.527 0.001 0.000 0.359 120 F C 0.864 176.624 175.800 -0.066 0.000 1.122 120 F CA -0.160 57.774 58.000 -0.110 0.000 1.120 120 F CB 0.697 39.215 39.000 -0.803 0.000 1.142 120 F HN 0.535 nan 8.300 nan 0.000 0.483 121 D N 3.590 123.808 120.400 -0.303 0.000 2.259 121 D HA 0.358 4.999 4.640 0.002 0.000 0.216 121 D C -0.260 175.978 176.300 -0.103 0.000 0.961 121 D CA 1.118 55.034 54.000 -0.141 0.000 0.878 121 D CB 0.485 41.194 40.800 -0.151 0.000 1.009 121 D HN 0.588 nan 8.370 nan 0.000 0.490 122 A N -1.117 121.523 122.820 -0.299 0.000 2.544 122 A HA 0.571 4.893 4.320 0.002 0.000 0.291 122 A C -1.318 176.212 177.584 -0.091 0.000 1.055 122 A CA -0.310 51.690 52.037 -0.061 0.000 0.651 122 A CB 0.806 19.777 19.000 -0.049 0.000 1.296 122 A HN 0.142 nan 8.150 nan 0.000 0.431 123 S N -0.442 115.330 115.700 0.121 0.000 2.536 123 S HA 0.900 5.372 4.470 0.002 0.000 0.298 123 S C -0.154 174.498 174.600 0.087 0.000 1.083 123 S CA 0.026 58.301 58.200 0.124 0.000 0.995 123 S CB 1.177 64.513 63.200 0.226 0.000 1.058 123 S HN 2.293 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.972 119.914 0.097 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.356 62.300 0.094 0.000 1.235 124 V CB 0.000 31.853 31.823 0.049 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556