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 1vph_1_C DATA FIRST_RESID -6 DATA SEQUENCE IHHHHHHMKV YFDDIYVSTA RQFELVDITD QVEQIVEKSG IKNGICLIFV DATA SEQUENCE AHSTAAIVAN EHERGLMEDI LTKIKEFTEP SRSWKHNLID DNAHAHLGAT DATA SEQUENCE FLGAERVFPV REGKLVRGTW QNIFLVELDG PRSERHITVE ILGE 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 -6 I HA 0.000 nan 4.170 nan 0.000 0.288 -6 I C 0.000 175.821 176.117 -0.494 0.000 1.063 -6 I CA 0.000 61.075 61.300 -0.375 0.000 1.566 -6 I CB 0.000 37.751 38.000 -0.416 0.000 1.214 -5 H N 6.222 125.174 119.070 -0.197 0.000 3.067 -5 H HA 0.342 4.898 4.556 -0.000 0.000 0.265 -5 H C -0.054 175.100 175.328 -0.289 0.000 1.234 -5 H CA 0.098 56.032 56.048 -0.189 0.000 1.452 -5 H CB 0.290 30.003 29.762 -0.081 0.000 1.527 -5 H HN 0.718 nan 8.280 nan 0.000 0.486 -4 H N 1.902 120.870 119.070 -0.169 0.000 2.690 -4 H HA -0.005 4.551 4.556 -0.000 0.000 0.365 -4 H C 0.426 175.524 175.328 -0.384 0.000 1.142 -4 H CA 0.458 56.388 56.048 -0.197 0.000 1.417 -4 H CB 1.122 30.654 29.762 -0.384 0.000 1.446 -4 H HN 0.743 nan 8.280 nan 0.000 0.599 -3 H N -0.316 118.795 119.070 0.068 0.000 3.058 -3 H HA 0.174 4.730 4.556 0.000 0.000 0.266 -3 H C -0.278 174.818 175.328 -0.387 0.000 1.135 -3 H CA -0.028 55.925 56.048 -0.158 0.000 1.174 -3 H CB 0.573 30.196 29.762 -0.232 0.000 1.581 -3 H HN 0.575 nan 8.280 nan 0.000 0.553 -2 H N -1.010 118.158 119.070 0.163 0.000 2.865 -2 H HA 0.256 4.812 4.556 -0.000 0.000 0.372 -2 H C -0.374 175.045 175.328 0.153 0.000 1.173 -2 H CA -0.894 55.236 56.048 0.137 0.000 1.147 -2 H CB 0.934 30.794 29.762 0.163 0.000 1.805 -2 H HN 0.235 nan 8.280 nan 0.000 0.553 -1 H N 2.551 121.768 119.070 0.245 0.000 2.972 -1 H HA 0.043 4.599 4.556 -0.000 0.000 0.343 -1 H C 0.132 175.550 175.328 0.151 0.000 1.054 -1 H CA 0.935 57.053 56.048 0.117 0.000 1.412 -1 H CB 0.346 30.133 29.762 0.043 0.000 1.385 -1 H HN 0.708 nan 8.280 nan 0.000 0.600 0 H N 1.138 120.231 119.070 0.037 0.000 3.037 0 H HA 0.191 4.747 4.556 -0.000 0.000 0.355 0 H C -0.982 174.309 175.328 -0.061 0.000 1.263 0 H CA -1.194 54.823 56.048 -0.052 0.000 1.129 0 H CB 1.195 30.822 29.762 -0.226 0.000 1.861 0 H HN 0.374 nan 8.280 nan 0.000 0.546 1 M N 2.207 121.802 119.600 -0.008 0.000 2.184 1 M HA 0.274 4.754 4.480 -0.000 0.000 0.351 1 M C -1.055 175.223 176.300 -0.038 0.000 1.395 1 M CA 0.217 55.490 55.300 -0.045 0.000 1.117 1 M CB -0.014 32.585 32.600 -0.002 0.000 1.708 1 M HN 0.538 nan 8.290 nan 0.000 0.468 2 K N 3.971 124.320 120.400 -0.086 0.000 2.159 2 K HA 0.721 5.041 4.320 -0.000 0.000 0.266 2 K C -1.361 175.219 176.600 -0.034 0.000 0.975 2 K CA -0.870 55.395 56.287 -0.036 0.000 0.865 2 K CB 1.781 34.240 32.500 -0.068 0.000 1.087 2 K HN 0.539 nan 8.250 nan 0.000 0.446 3 V N 3.391 123.297 119.914 -0.014 0.000 2.531 3 V HA 0.315 4.435 4.120 -0.000 0.000 0.301 3 V C -1.435 174.621 176.094 -0.063 0.000 1.034 3 V CA -0.945 61.296 62.300 -0.098 0.000 0.865 3 V CB 1.105 32.842 31.823 -0.144 0.000 0.995 3 V HN 0.693 nan 8.190 nan 0.000 0.424 4 Y N 4.900 125.031 120.300 -0.281 0.000 2.406 4 Y HA 0.769 5.319 4.550 -0.000 0.000 0.340 4 Y C -1.497 174.241 175.900 -0.271 0.000 0.975 4 Y CA -1.102 56.899 58.100 -0.165 0.000 1.056 4 Y CB 1.846 40.253 38.460 -0.088 0.000 1.210 4 Y HN 0.523 nan 8.280 nan 0.000 0.448 5 F N 4.392 124.055 119.950 -0.478 0.000 2.508 5 F HA 0.491 5.018 4.527 -0.000 0.000 0.325 5 F C -0.143 175.406 175.800 -0.419 0.000 1.090 5 F CA -0.492 57.330 58.000 -0.297 0.000 0.945 5 F CB 1.696 40.584 39.000 -0.186 0.000 1.156 5 F HN 0.515 nan 8.300 nan 0.000 0.463 6 D N 0.619 121.065 120.400 0.076 0.000 2.664 6 D HA 0.374 5.014 4.640 -0.000 0.000 0.292 6 D C -1.894 174.477 176.300 0.118 0.000 1.214 6 D CA -0.454 53.586 54.000 0.066 0.000 0.932 6 D CB 2.653 43.523 40.800 0.117 0.000 1.420 6 D HN 0.508 nan 8.370 nan 0.000 0.471 7 D N -0.095 120.357 120.400 0.086 0.000 2.819 7 D HA 0.538 5.178 4.640 -0.000 0.000 0.232 7 D C -0.656 175.556 176.300 -0.147 0.000 1.160 7 D CA -0.314 53.694 54.000 0.014 0.000 0.858 7 D CB 2.349 43.182 40.800 0.055 0.000 1.610 7 D HN 0.157 nan 8.370 nan 0.000 0.481 8 I N 1.951 122.360 120.570 -0.269 0.000 2.465 8 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 8 I C -1.092 174.730 176.117 -0.491 0.000 1.014 8 I CA -0.888 60.271 61.300 -0.236 0.000 1.093 8 I CB 1.098 39.060 38.000 -0.064 0.000 1.267 8 I HN 0.270 nan 8.210 nan 0.000 0.431 9 Y N 4.688 125.053 120.300 0.108 0.000 2.409 9 Y HA 0.678 5.227 4.550 -0.000 0.000 0.339 9 Y C -0.156 175.787 175.900 0.071 0.000 1.033 9 Y CA -0.950 57.207 58.100 0.095 0.000 1.094 9 Y CB 1.953 40.439 38.460 0.043 0.000 1.210 9 Y HN 0.135 nan 8.280 nan 0.000 0.456 10 V N 1.888 121.926 119.914 0.207 0.000 2.686 10 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 10 V C -0.622 175.531 176.094 0.098 0.000 1.065 10 V CA -0.900 61.474 62.300 0.124 0.000 0.894 10 V CB 2.135 34.004 31.823 0.077 0.000 1.004 10 V HN 0.771 nan 8.190 nan 0.000 0.424 11 S N 3.300 119.045 115.700 0.075 0.000 2.457 11 S HA 0.640 5.109 4.470 -0.000 0.000 0.289 11 S C 0.049 174.668 174.600 0.032 0.000 1.163 11 S CA -0.279 57.948 58.200 0.046 0.000 1.078 11 S CB 0.817 64.042 63.200 0.040 0.000 0.987 11 S HN 1.007 nan 8.310 nan 0.000 0.482 12 T N 2.055 116.616 114.554 0.012 0.000 2.859 12 T HA 0.737 5.087 4.350 -0.000 0.000 0.281 12 T C 0.791 175.495 174.700 0.008 0.000 1.005 12 T CA -0.460 61.645 62.100 0.008 0.000 1.025 12 T CB 1.627 70.486 68.868 -0.016 0.000 0.977 12 T HN 0.598 nan 8.240 nan 0.000 0.458 13 A N 2.135 124.966 122.820 0.018 0.000 2.085 13 A HA 0.486 4.805 4.320 -0.000 0.000 0.208 13 A C 1.021 178.617 177.584 0.021 0.000 1.191 13 A CA 0.061 52.110 52.037 0.020 0.000 0.799 13 A CB 0.043 19.060 19.000 0.028 0.000 0.877 13 A HN 0.661 nan 8.150 nan 0.000 0.473 14 R N -1.445 119.070 120.500 0.025 0.000 2.873 14 R HA 0.454 4.793 4.340 -0.000 0.000 0.264 14 R C 0.882 177.195 176.300 0.022 0.000 1.026 14 R CA -0.349 55.774 56.100 0.038 0.000 1.002 14 R CB 0.587 30.925 30.300 0.064 0.000 1.174 14 R HN 0.360 nan 8.270 nan 0.000 0.488 15 Q N 0.413 120.235 119.800 0.038 0.000 2.030 15 Q HA -0.026 4.314 4.340 -0.000 0.000 0.204 15 Q C -0.573 175.323 176.000 -0.173 0.000 0.986 15 Q CA 1.601 57.380 55.803 -0.040 0.000 0.843 15 Q CB 0.121 28.876 28.738 0.028 0.000 0.904 15 Q HN 0.403 nan 8.270 nan 0.000 0.420 16 F N 0.413 120.380 119.950 0.029 0.000 2.444 16 F HA 0.459 4.986 4.527 -0.000 0.000 0.342 16 F C -0.367 175.435 175.800 0.002 0.000 1.121 16 F CA -0.578 57.435 58.000 0.022 0.000 0.997 16 F CB 1.856 40.866 39.000 0.017 0.000 1.130 16 F HN 0.015 nan 8.300 nan 0.000 0.454 17 E N 3.589 123.873 120.200 0.141 0.000 2.363 17 E HA 0.494 4.844 4.350 -0.000 0.000 0.281 17 E C -1.959 174.673 176.600 0.052 0.000 0.953 17 E CA -0.659 55.788 56.400 0.079 0.000 0.778 17 E CB 1.941 31.673 29.700 0.054 0.000 1.220 17 E HN 0.578 nan 8.360 nan 0.000 0.431 18 L N 3.360 124.594 121.223 0.019 0.000 2.322 18 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 18 L C -0.893 176.060 176.870 0.138 0.000 1.014 18 L CA -1.017 53.832 54.840 0.014 0.000 0.815 18 L CB 1.807 43.722 42.059 -0.241 0.000 1.247 18 L HN 0.315 nan 8.230 nan 0.000 0.421 19 V N 2.106 122.167 119.914 0.244 0.000 2.407 19 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 19 V C -0.296 175.971 176.094 0.289 0.000 1.018 19 V CA -0.745 61.696 62.300 0.235 0.000 0.842 19 V CB 1.833 33.735 31.823 0.132 0.000 0.996 19 V HN 0.616 nan 8.190 nan 0.000 0.426 20 D N 4.641 125.193 120.400 0.253 0.000 2.371 20 D HA 0.199 4.839 4.640 -0.000 0.000 0.256 20 D C 0.718 176.978 176.300 -0.067 0.000 1.193 20 D CA 0.041 54.000 54.000 -0.068 0.000 0.881 20 D CB 1.221 42.077 40.800 0.092 0.000 1.143 20 D HN 0.666 nan 8.370 nan 0.000 0.473 21 I N 0.444 120.925 120.570 -0.148 0.000 4.009 21 I HA 0.106 4.276 4.170 -0.000 0.000 0.331 21 I C 1.195 177.231 176.117 -0.135 0.000 1.462 21 I CA -0.504 60.741 61.300 -0.092 0.000 1.117 21 I CB 0.407 38.377 38.000 -0.050 0.000 1.091 21 I HN 0.033 nan 8.210 nan 0.000 0.410 22 T N 1.165 115.600 114.554 -0.198 0.000 2.665 22 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 22 T C 1.332 175.939 174.700 -0.155 0.000 1.035 22 T CA 2.309 64.283 62.100 -0.211 0.000 1.151 22 T CB -0.324 68.409 68.868 -0.225 0.000 0.862 22 T HN 0.421 nan 8.240 nan 0.000 0.438 23 D N 0.447 120.778 120.400 -0.116 0.000 2.178 23 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 23 D C 2.311 178.571 176.300 -0.067 0.000 0.974 23 D CA 0.856 54.804 54.000 -0.086 0.000 0.841 23 D CB -0.343 40.416 40.800 -0.068 0.000 0.953 23 D HN 0.257 nan 8.370 nan 0.000 0.478 24 Q N 0.331 120.098 119.800 -0.055 0.000 2.079 24 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 24 Q C 2.112 178.089 176.000 -0.038 0.000 0.974 24 Q CA 0.735 56.520 55.803 -0.030 0.000 0.840 24 Q CB -0.202 28.526 28.738 -0.016 0.000 0.898 24 Q HN 0.092 nan 8.270 nan 0.000 0.430 25 V N 0.989 120.859 119.914 -0.073 0.000 2.295 25 V HA -0.242 3.877 4.120 -0.000 0.000 0.246 25 V C 2.168 178.209 176.094 -0.089 0.000 1.049 25 V CA 2.046 64.294 62.300 -0.086 0.000 1.024 25 V CB -0.568 31.162 31.823 -0.156 0.000 0.648 25 V HN 0.401 nan 8.190 nan 0.000 0.447 26 E N 0.519 120.652 120.200 -0.111 0.000 2.085 26 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 26 E C 2.315 178.874 176.600 -0.070 0.000 0.994 26 E CA 1.872 58.211 56.400 -0.102 0.000 0.801 26 E CB -0.236 29.400 29.700 -0.107 0.000 0.743 26 E HN 0.891 nan 8.360 nan 0.000 0.453 27 Q N 0.892 120.662 119.800 -0.051 0.000 2.124 27 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 27 Q C 2.017 178.004 176.000 -0.021 0.000 0.977 27 Q CA 1.540 57.324 55.803 -0.032 0.000 0.850 27 Q CB -0.658 28.070 28.738 -0.016 0.000 0.901 27 Q HN 0.294 nan 8.270 nan 0.000 0.429 28 I N 0.282 120.855 120.570 0.004 0.000 2.252 28 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 28 I C 2.082 178.186 176.117 -0.021 0.000 1.102 28 I CA 0.739 62.073 61.300 0.057 0.000 1.385 28 I CB -0.257 37.812 38.000 0.114 0.000 1.064 28 I HN 0.103 nan 8.210 nan 0.000 0.414 29 V N 0.875 120.761 119.914 -0.046 0.000 2.282 29 V HA -0.313 3.806 4.120 -0.000 0.000 0.249 29 V C 2.369 178.386 176.094 -0.128 0.000 1.057 29 V CA 2.059 64.308 62.300 -0.086 0.000 1.032 29 V CB -0.749 31.027 31.823 -0.077 0.000 0.645 29 V HN 0.456 nan 8.190 nan 0.000 0.447 30 E N -0.167 119.970 120.200 -0.106 0.000 2.077 30 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 30 E C 2.446 178.955 176.600 -0.150 0.000 0.989 30 E CA 1.524 57.859 56.400 -0.108 0.000 0.800 30 E CB -0.208 29.447 29.700 -0.076 0.000 0.746 30 E HN 0.394 nan 8.360 nan 0.000 0.452 31 K N 0.759 121.060 120.400 -0.164 0.000 2.147 31 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 31 K C 2.327 178.625 176.600 -0.503 0.000 1.049 31 K CA 1.368 57.526 56.287 -0.215 0.000 0.936 31 K CB -0.608 31.837 32.500 -0.091 0.000 0.722 31 K HN 0.393 nan 8.250 nan 0.000 0.446 32 S N -1.150 114.108 115.700 -0.736 0.000 2.400 32 S HA -0.015 4.455 4.470 -0.000 0.000 0.232 32 S C 1.938 176.237 174.600 -0.500 0.000 1.025 32 S CA 1.633 59.192 58.200 -1.069 0.000 0.993 32 S CB -0.718 62.097 63.200 -0.641 0.000 0.808 32 S HN 1.098 nan 8.310 nan 0.000 0.478 33 G N 0.940 109.559 108.800 -0.301 0.000 2.189 33 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 33 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 33 G C 0.111 174.928 174.900 -0.137 0.000 0.975 33 G CA 0.450 45.446 45.100 -0.174 0.000 0.644 33 G HN 0.641 nan 8.290 nan 0.000 0.537 34 I N 0.542 121.020 120.570 -0.153 0.000 2.529 34 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 34 I C 1.441 177.504 176.117 -0.090 0.000 1.082 34 I CA -0.474 60.758 61.300 -0.112 0.000 1.406 34 I CB 1.095 39.032 38.000 -0.104 0.000 1.405 34 I HN -0.114 nan 8.210 nan 0.000 0.548 35 K N 3.762 124.119 120.400 -0.072 0.000 2.244 35 K HA 0.211 4.531 4.320 -0.000 0.000 0.200 35 K C -0.104 176.469 176.600 -0.045 0.000 1.052 35 K CA 0.770 57.025 56.287 -0.055 0.000 0.980 35 K CB 0.074 32.547 32.500 -0.043 0.000 0.838 35 K HN 0.518 nan 8.250 nan 0.000 0.481 36 N N 0.235 118.907 118.700 -0.046 0.000 2.480 36 N HA 0.443 5.183 4.740 -0.000 0.000 0.289 36 N C -0.205 175.280 175.510 -0.042 0.000 1.073 36 N CA -0.055 52.972 53.050 -0.038 0.000 0.885 36 N CB 2.401 40.867 38.487 -0.035 0.000 1.421 36 N HN 0.216 nan 8.380 nan 0.000 0.503 37 G N 0.535 109.316 108.800 -0.032 0.000 2.441 37 G HA2 0.363 4.323 3.960 -0.000 0.000 0.225 37 G HA3 0.363 4.323 3.960 -0.000 0.000 0.225 37 G C -1.595 173.296 174.900 -0.015 0.000 1.200 37 G CA -0.608 44.472 45.100 -0.032 0.000 0.947 37 G HN 0.503 nan 8.290 nan 0.000 0.484 38 I N -2.412 118.149 120.570 -0.014 0.000 2.934 38 I HA 0.804 4.973 4.170 -0.000 0.000 0.306 38 I C -0.831 175.296 176.117 0.016 0.000 1.110 38 I CA -1.214 60.093 61.300 0.011 0.000 1.019 38 I CB 2.296 40.300 38.000 0.006 0.000 1.227 38 I HN 0.727 nan 8.210 nan 0.000 0.434 39 C N 5.882 125.220 119.300 0.064 0.000 2.346 39 C HA 0.707 5.167 4.460 -0.000 0.000 0.326 39 C C -0.613 174.444 174.990 0.111 0.000 1.224 39 C CA -0.516 58.539 59.018 0.061 0.000 1.408 39 C CB 0.554 28.324 27.740 0.050 0.000 2.089 39 C HN 0.783 nan 8.230 nan 0.000 0.456 40 L N 7.532 128.798 121.223 0.071 0.000 2.276 40 L HA 0.714 5.054 4.340 -0.000 0.000 0.286 40 L C -0.670 176.276 176.870 0.127 0.000 1.061 40 L CA 0.182 55.084 54.840 0.102 0.000 0.807 40 L CB 0.806 42.897 42.059 0.054 0.000 1.177 40 L HN 0.653 nan 8.230 nan 0.000 0.429 41 I N 6.541 127.213 120.570 0.169 0.000 2.382 41 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 41 I C -0.963 175.274 176.117 0.200 0.000 1.002 41 I CA -0.103 61.287 61.300 0.150 0.000 1.135 41 I CB 1.306 39.373 38.000 0.111 0.000 1.288 41 I HN 0.508 nan 8.210 nan 0.000 0.448 42 F N 7.706 127.658 119.950 0.004 0.000 2.561 42 F HA 0.738 5.265 4.527 -0.000 0.000 0.313 42 F C -0.895 174.867 175.800 -0.065 0.000 1.126 42 F CA -0.927 57.063 58.000 -0.015 0.000 0.918 42 F CB 1.597 40.589 39.000 -0.014 0.000 1.199 42 F HN 0.194 nan 8.300 nan 0.000 0.444 43 V N 3.461 122.932 119.914 -0.738 0.000 2.398 43 V HA 0.839 4.959 4.120 -0.000 0.000 0.286 43 V C 0.055 175.564 176.094 -0.975 0.000 1.026 43 V CA -0.323 61.636 62.300 -0.570 0.000 0.868 43 V CB 1.006 32.735 31.823 -0.157 0.000 0.982 43 V HN 1.107 nan 8.190 nan 0.000 0.443 44 A N 4.441 126.866 122.820 -0.659 0.000 3.117 44 A HA 0.464 4.784 4.320 -0.000 0.000 0.255 44 A C 0.212 177.519 177.584 -0.461 0.000 1.583 44 A CA -0.184 51.606 52.037 -0.412 0.000 1.234 44 A CB -1.024 17.889 19.000 -0.146 0.000 1.076 44 A HN 0.951 nan 8.150 nan 0.000 0.653 45 H N -0.654 118.312 119.070 -0.174 0.000 2.851 45 H HA 0.280 4.836 4.556 -0.000 0.000 0.372 45 H C 0.497 175.759 175.328 -0.110 0.000 1.158 45 H CA 0.109 56.094 56.048 -0.104 0.000 1.159 45 H CB 2.119 31.816 29.762 -0.107 0.000 1.757 45 H HN 0.373 nan 8.280 nan 0.000 0.546 46 S N -0.333 115.403 115.700 0.059 0.000 2.540 46 S HA -0.042 4.428 4.470 -0.000 0.000 0.218 46 S C 1.047 175.582 174.600 -0.107 0.000 0.977 46 S CA 0.490 58.705 58.200 0.025 0.000 0.918 46 S CB -0.129 63.151 63.200 0.134 0.000 0.806 46 S HN 0.670 nan 8.310 nan 0.000 0.496 47 T N -1.702 112.743 114.554 -0.183 0.000 3.231 47 T HA 0.743 5.093 4.350 -0.000 0.000 0.292 47 T C 0.095 174.667 174.700 -0.213 0.000 1.001 47 T CA 0.109 62.020 62.100 -0.316 0.000 0.920 47 T CB 0.462 69.055 68.868 -0.457 0.000 1.140 47 T HN 0.514 nan 8.240 nan 0.000 0.525 48 A N 0.484 123.227 122.820 -0.128 0.000 2.479 48 A HA 1.051 5.370 4.320 -0.000 0.000 0.296 48 A C -0.600 176.954 177.584 -0.050 0.000 1.121 48 A CA -0.642 51.337 52.037 -0.096 0.000 0.743 48 A CB 1.525 20.448 19.000 -0.129 0.000 1.323 48 A HN 0.988 nan 8.150 nan 0.000 0.415 49 A N -0.021 122.784 122.820 -0.024 0.000 2.583 49 A HA 0.796 5.115 4.320 -0.000 0.000 0.289 49 A C -1.581 176.015 177.584 0.019 0.000 1.151 49 A CA -0.430 51.602 52.037 -0.008 0.000 0.695 49 A CB 1.011 20.025 19.000 0.024 0.000 1.290 49 A HN 0.725 nan 8.150 nan 0.000 0.419 50 I N 1.488 122.078 120.570 0.035 0.000 2.436 50 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 50 I C -0.151 176.038 176.117 0.119 0.000 1.010 50 I CA -0.433 60.916 61.300 0.083 0.000 1.098 50 I CB 1.055 39.099 38.000 0.074 0.000 1.266 50 I HN 0.729 nan 8.210 nan 0.000 0.434 51 V N 2.697 122.716 119.914 0.175 0.000 3.158 51 V HA 1.047 5.166 4.120 -0.000 0.000 0.311 51 V C -0.592 175.674 176.094 0.287 0.000 1.181 51 V CA -0.885 61.530 62.300 0.191 0.000 1.054 51 V CB 2.046 33.956 31.823 0.144 0.000 1.085 51 V HN 0.826 nan 8.190 nan 0.000 0.446 52 A N 1.651 124.636 122.820 0.275 0.000 2.381 52 A HA 0.889 5.208 4.320 -0.000 0.000 0.299 52 A C -0.650 177.117 177.584 0.306 0.000 1.049 52 A CA -0.533 51.709 52.037 0.342 0.000 0.715 52 A CB 1.148 20.389 19.000 0.401 0.000 1.222 52 A HN 1.052 nan 8.150 nan 0.000 0.428 53 N N 0.263 119.212 118.700 0.414 0.000 3.449 53 N HA 0.162 4.902 4.740 -0.000 0.000 0.312 53 N C -1.412 174.357 175.510 0.431 0.000 1.557 53 N CA -0.469 52.776 53.050 0.325 0.000 0.864 53 N CB 1.186 39.784 38.487 0.185 0.000 1.799 53 N HN 0.765 nan 8.380 nan 0.000 0.554 54 E N 0.478 120.871 120.200 0.322 0.000 2.289 54 E HA 0.038 4.388 4.350 -0.000 0.000 0.278 54 E C -0.845 175.994 176.600 0.398 0.000 1.032 54 E CA -0.134 56.482 56.400 0.359 0.000 0.854 54 E CB 0.372 30.226 29.700 0.257 0.000 1.046 54 E HN 0.395 nan 8.360 nan 0.000 0.409 55 H N 4.234 123.536 119.070 0.387 0.000 3.118 55 H HA 0.087 4.642 4.556 -0.000 0.000 0.266 55 H C -0.811 174.649 175.328 0.220 0.000 1.465 55 H CA -0.097 56.185 56.048 0.390 0.000 1.460 55 H CB 0.168 30.119 29.762 0.314 0.000 1.661 55 H HN 0.280 nan 8.280 nan 0.000 0.516 56 E N 4.416 124.748 120.200 0.219 0.000 2.275 56 E HA 0.075 4.425 4.350 -0.000 0.000 0.270 56 E C 0.350 176.980 176.600 0.050 0.000 0.882 56 E CA -0.722 55.774 56.400 0.160 0.000 0.758 56 E CB 1.246 31.002 29.700 0.094 0.000 1.195 56 E HN 0.752 nan 8.360 nan 0.000 0.419 57 R N 2.720 123.262 120.500 0.070 0.000 2.096 57 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 57 R C 1.637 177.924 176.300 -0.021 0.000 1.127 57 R CA 2.112 58.222 56.100 0.016 0.000 0.968 57 R CB -0.434 29.898 30.300 0.054 0.000 0.861 57 R HN 0.603 nan 8.270 nan 0.000 0.440 58 G N 1.451 110.245 108.800 -0.010 0.000 2.459 58 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 58 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 58 G C 1.287 176.158 174.900 -0.048 0.000 1.183 58 G CA 0.745 45.829 45.100 -0.026 0.000 0.776 58 G HN 0.312 nan 8.290 nan 0.000 0.552 59 L N 0.409 121.603 121.223 -0.049 0.000 2.042 59 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 59 L C 2.883 179.682 176.870 -0.118 0.000 1.076 59 L CA 1.700 56.499 54.840 -0.069 0.000 0.749 59 L CB -0.405 41.625 42.059 -0.049 0.000 0.893 59 L HN 0.265 nan 8.230 nan 0.000 0.432 60 M N -1.095 118.412 119.600 -0.155 0.000 2.117 60 M HA -0.226 4.254 4.480 -0.000 0.000 0.262 60 M C 2.108 178.313 176.300 -0.158 0.000 1.065 60 M CA 1.821 56.980 55.300 -0.236 0.000 1.114 60 M CB -0.362 32.065 32.600 -0.288 0.000 1.361 60 M HN 0.274 nan 8.290 nan 0.000 0.408 61 E N 0.270 120.405 120.200 -0.107 0.000 2.072 61 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 61 E C 1.619 178.165 176.600 -0.090 0.000 0.985 61 E CA 1.171 57.521 56.400 -0.085 0.000 0.801 61 E CB -0.114 29.550 29.700 -0.060 0.000 0.750 61 E HN 0.486 nan 8.360 nan 0.000 0.452 62 D N 0.895 121.245 120.400 -0.085 0.000 2.104 62 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 62 D C 2.060 178.306 176.300 -0.089 0.000 0.994 62 D CA 0.959 54.912 54.000 -0.079 0.000 0.830 62 D CB -0.342 40.418 40.800 -0.067 0.000 0.959 62 D HN 0.196 nan 8.370 nan 0.000 0.452 63 I N 0.740 121.248 120.570 -0.104 0.000 2.151 63 I HA -0.279 3.890 4.170 -0.000 0.000 0.243 63 I C 2.517 178.582 176.117 -0.087 0.000 1.080 63 I CA 0.973 62.211 61.300 -0.104 0.000 1.339 63 I CB -0.199 37.715 38.000 -0.144 0.000 1.039 63 I HN -0.016 nan 8.210 nan 0.000 0.409 64 L N -0.431 120.736 121.223 -0.094 0.000 2.156 64 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 64 L C 2.573 179.330 176.870 -0.188 0.000 1.095 64 L CA 1.228 56.014 54.840 -0.089 0.000 0.770 64 L CB -0.746 41.277 42.059 -0.060 0.000 0.914 64 L HN 0.258 nan 8.230 nan 0.000 0.439 65 T N -0.514 113.946 114.554 -0.157 0.000 2.737 65 T HA -0.216 4.134 4.350 -0.000 0.000 0.265 65 T C 1.906 176.531 174.700 -0.125 0.000 1.038 65 T CA 1.536 63.538 62.100 -0.163 0.000 1.144 65 T CB -0.039 68.760 68.868 -0.115 0.000 0.866 65 T HN 0.110 nan 8.240 nan 0.000 0.434 66 K N 1.169 121.517 120.400 -0.087 0.000 2.026 66 K HA 0.036 4.356 4.320 -0.000 0.000 0.208 66 K C 2.054 178.648 176.600 -0.010 0.000 1.048 66 K CA 1.265 57.520 56.287 -0.053 0.000 0.929 66 K CB -0.599 31.860 32.500 -0.069 0.000 0.713 66 K HN 0.330 nan 8.250 nan 0.000 0.439 67 I N 0.681 121.244 120.570 -0.012 0.000 2.163 67 I HA -0.312 3.857 4.170 -0.000 0.000 0.243 67 I C 2.513 178.710 176.117 0.132 0.000 1.085 67 I CA 1.436 62.795 61.300 0.099 0.000 1.347 67 I CB -0.297 37.785 38.000 0.136 0.000 1.044 67 I HN 0.253 nan 8.210 nan 0.000 0.408 68 K N 1.004 121.331 120.400 -0.121 0.000 2.032 68 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 68 K C 2.010 178.588 176.600 -0.037 0.000 1.048 68 K CA 1.696 57.842 56.287 -0.236 0.000 0.927 68 K CB -0.011 32.128 32.500 -0.602 0.000 0.712 68 K HN 0.325 nan 8.250 nan 0.000 0.441 69 E N -0.482 119.705 120.200 -0.021 0.000 2.077 69 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 69 E C 1.826 178.490 176.600 0.106 0.000 0.989 69 E CA 1.239 57.654 56.400 0.025 0.000 0.800 69 E CB -0.170 29.536 29.700 0.010 0.000 0.746 69 E HN 0.299 nan 8.360 nan 0.000 0.452 70 F N 1.461 121.397 119.950 -0.024 0.000 2.186 70 F HA -0.160 4.366 4.527 -0.000 0.000 0.299 70 F C 2.472 178.292 175.800 0.034 0.000 1.090 70 F CA 1.852 59.833 58.000 -0.031 0.000 1.307 70 F CB -0.267 38.676 39.000 -0.095 0.000 1.019 70 F HN -0.039 nan 8.300 nan 0.000 0.489 71 T N -3.094 111.506 114.554 0.076 0.000 3.051 71 T HA 0.091 4.441 4.350 -0.000 0.000 0.255 71 T C 0.445 175.338 174.700 0.322 0.000 1.085 71 T CA 0.434 62.584 62.100 0.083 0.000 1.109 71 T CB -0.424 68.618 68.868 0.290 0.000 0.921 71 T HN 0.411 nan 8.240 nan 0.000 0.488 72 E N 1.407 121.750 120.200 0.238 0.000 2.313 72 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 72 E C -2.117 174.636 176.600 0.256 0.000 1.406 72 E CA 0.115 56.639 56.400 0.207 0.000 0.668 72 E CB -1.422 28.379 29.700 0.169 0.000 1.135 72 E HN 0.434 nan 8.360 nan 0.000 0.375 73 P HA -0.148 nan 4.420 nan 0.000 0.218 73 P C 1.017 178.350 177.300 0.055 0.000 1.146 73 P CA 1.091 64.166 63.100 -0.040 0.000 0.813 73 P CB 0.273 31.787 31.700 -0.309 0.000 0.778 74 S N -1.542 114.169 115.700 0.018 0.000 2.558 74 S HA 0.042 4.511 4.470 -0.000 0.000 0.217 74 S C 0.971 175.540 174.600 -0.051 0.000 0.975 74 S CA -0.283 57.912 58.200 -0.008 0.000 0.912 74 S CB -0.383 62.800 63.200 -0.029 0.000 0.776 74 S HN 0.118 nan 8.310 nan 0.000 0.526 75 R N 1.622 122.057 120.500 -0.108 0.000 2.539 75 R HA 0.182 4.522 4.340 -0.000 0.000 0.275 75 R C -0.452 175.662 176.300 -0.311 0.000 1.077 75 R CA 0.095 55.987 56.100 -0.346 0.000 1.097 75 R CB 0.324 30.169 30.300 -0.759 0.000 1.018 75 R HN -0.045 nan 8.270 nan 0.000 0.483 76 S N 4.352 119.879 115.700 -0.288 0.000 4.069 76 S HA 0.049 4.519 4.470 -0.000 0.000 0.192 76 S C -0.861 173.681 174.600 -0.096 0.000 1.441 76 S CA -0.346 57.778 58.200 -0.127 0.000 0.994 76 S CB -0.432 62.712 63.200 -0.094 0.000 1.456 76 S HN 0.400 nan 8.310 nan 0.000 0.458 77 W N 0.998 122.328 121.300 0.049 0.000 2.209 77 W HA -0.012 4.648 4.660 -0.000 0.000 0.344 77 W C 1.697 178.254 176.519 0.063 0.000 1.285 77 W CA -0.590 56.791 57.345 0.061 0.000 1.267 77 W CB 0.437 29.953 29.460 0.094 0.000 1.167 77 W HN 0.099 nan 8.180 nan 0.000 0.574 78 K N 0.435 121.051 120.400 0.360 0.000 2.147 78 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 78 K C 1.641 178.359 176.600 0.197 0.000 1.049 78 K CA 1.851 58.264 56.287 0.211 0.000 0.936 78 K CB -0.832 31.769 32.500 0.170 0.000 0.722 78 K HN 0.597 nan 8.250 nan 0.000 0.446 79 H N 1.221 120.365 119.070 0.122 0.000 2.489 79 H HA 0.017 4.573 4.556 -0.000 0.000 0.293 79 H C 1.601 176.985 175.328 0.094 0.000 1.066 79 H CA 1.465 57.549 56.048 0.061 0.000 1.305 79 H CB -0.196 29.562 29.762 -0.007 0.000 1.386 79 H HN 0.205 nan 8.280 nan 0.000 0.551 80 N N -0.027 118.753 118.700 0.134 0.000 2.550 80 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 80 N C 1.632 177.142 175.510 0.001 0.000 1.110 80 N CA 0.376 53.467 53.050 0.068 0.000 0.912 80 N CB -0.112 38.479 38.487 0.174 0.000 0.968 80 N HN 0.431 nan 8.380 nan 0.000 0.448 81 L N -0.083 121.137 121.223 -0.004 0.000 2.131 81 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 81 L C 1.729 178.563 176.870 -0.060 0.000 1.092 81 L CA 0.990 55.819 54.840 -0.018 0.000 0.759 81 L CB -0.154 41.906 42.059 0.002 0.000 0.903 81 L HN 0.174 nan 8.230 nan 0.000 0.435 82 I N -2.384 118.098 120.570 -0.146 0.000 3.039 82 I HA 0.076 4.246 4.170 -0.000 0.000 0.270 82 I C 0.653 176.660 176.117 -0.183 0.000 1.150 82 I CA 0.322 61.518 61.300 -0.174 0.000 1.448 82 I CB 0.251 38.095 38.000 -0.260 0.000 1.197 82 I HN 0.133 nan 8.210 nan 0.000 0.450 83 D N 0.283 120.514 120.400 -0.282 0.000 2.614 83 D HA 0.170 4.810 4.640 -0.000 0.000 0.264 83 D C -1.180 175.094 176.300 -0.042 0.000 1.092 83 D CA -0.251 53.658 54.000 -0.152 0.000 1.071 83 D CB 1.879 42.565 40.800 -0.190 0.000 1.443 83 D HN 0.044 nan 8.370 nan 0.000 0.528 84 D N -0.574 119.854 120.400 0.047 0.000 2.772 84 D HA 0.102 4.742 4.640 -0.000 0.000 0.272 84 D C 0.112 176.531 176.300 0.199 0.000 1.314 84 D CA -0.325 53.745 54.000 0.118 0.000 0.835 84 D CB -0.546 40.310 40.800 0.093 0.000 1.080 84 D HN 0.245 nan 8.370 nan 0.000 0.482 85 N N -0.483 118.346 118.700 0.214 0.000 2.387 85 N HA 0.195 4.934 4.740 -0.000 0.000 0.259 85 N C 1.131 176.696 175.510 0.091 0.000 1.369 85 N CA -0.034 53.073 53.050 0.094 0.000 0.867 85 N CB 0.112 38.568 38.487 -0.050 0.000 1.341 85 N HN 0.062 nan 8.380 nan 0.000 0.495 86 A N 1.658 124.680 122.820 0.337 0.000 1.927 86 A HA -0.304 4.015 4.320 -0.000 0.000 0.220 86 A C 2.063 179.599 177.584 -0.079 0.000 1.185 86 A CA 2.006 54.168 52.037 0.209 0.000 0.639 86 A CB -1.401 17.729 19.000 0.216 0.000 0.820 86 A HN 0.721 nan 8.150 nan 0.000 0.451 87 H N -0.845 118.261 119.070 0.060 0.000 2.390 87 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 87 H C 2.100 177.437 175.328 0.014 0.000 1.106 87 H CA 1.804 57.880 56.048 0.048 0.000 1.297 87 H CB -0.901 29.002 29.762 0.234 0.000 1.375 87 H HN 0.417 nan 8.280 nan 0.000 0.509 88 A N 2.215 124.447 122.820 -0.980 0.000 1.898 88 A HA -0.167 4.152 4.320 -0.000 0.000 0.216 88 A C 2.242 179.613 177.584 -0.354 0.000 1.181 88 A CA 1.248 52.886 52.037 -0.665 0.000 0.620 88 A CB -0.784 17.730 19.000 -0.811 0.000 0.819 88 A HN 0.542 nan 8.150 nan 0.000 0.442 89 H N -0.092 118.818 119.070 -0.267 0.000 2.353 89 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 89 H C 2.100 177.345 175.328 -0.138 0.000 1.090 89 H CA 1.649 57.576 56.048 -0.201 0.000 1.327 89 H CB -0.313 29.280 29.762 -0.282 0.000 1.383 89 H HN 0.411 nan 8.280 nan 0.000 0.508 90 L N -0.248 120.946 121.223 -0.049 0.000 2.017 90 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 90 L C 2.905 179.891 176.870 0.194 0.000 1.073 90 L CA 1.184 56.017 54.840 -0.013 0.000 0.745 90 L CB -0.845 41.055 42.059 -0.266 0.000 0.894 90 L HN 0.288 nan 8.230 nan 0.000 0.432 91 G N -0.355 108.537 108.800 0.155 0.000 2.446 91 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 91 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 91 G C 1.761 176.783 174.900 0.204 0.000 1.168 91 G CA 0.882 46.130 45.100 0.248 0.000 0.771 91 G HN 0.474 nan 8.290 nan 0.000 0.551 92 A N 0.078 122.957 122.820 0.097 0.000 1.930 92 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 92 A C 2.523 180.158 177.584 0.085 0.000 1.175 92 A CA 2.386 54.457 52.037 0.056 0.000 0.627 92 A CB -0.912 18.078 19.000 -0.016 0.000 0.815 92 A HN 0.297 nan 8.150 nan 0.000 0.443 93 T N -0.574 114.047 114.554 0.112 0.000 2.684 93 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 93 T C 1.528 176.263 174.700 0.059 0.000 1.036 93 T CA 1.768 63.908 62.100 0.067 0.000 1.148 93 T CB -0.416 68.483 68.868 0.052 0.000 0.863 93 T HN 0.411 nan 8.240 nan 0.000 0.436 94 F N 0.731 120.725 119.950 0.074 0.000 2.146 94 F HA 0.137 4.663 4.527 -0.000 0.000 0.298 94 F C 2.104 177.921 175.800 0.029 0.000 1.096 94 F CA 0.763 58.811 58.000 0.079 0.000 1.275 94 F CB -0.424 38.674 39.000 0.163 0.000 1.008 94 F HN 0.073 nan 8.300 nan 0.000 0.480 95 L N -1.042 120.306 121.223 0.209 0.000 2.131 95 L HA 0.189 4.529 4.340 -0.000 0.000 0.206 95 L C 1.004 177.915 176.870 0.067 0.000 1.087 95 L CA 0.660 55.567 54.840 0.112 0.000 0.767 95 L CB -0.914 41.202 42.059 0.094 0.000 0.917 95 L HN 0.269 nan 8.230 nan 0.000 0.441 96 G N -1.567 107.264 108.800 0.052 0.000 2.712 96 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.686 96 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.686 96 G C 0.248 175.148 174.900 0.001 0.000 1.181 96 G CA -0.395 44.720 45.100 0.026 0.000 0.762 96 G HN 0.193 nan 8.290 nan 0.000 0.641 97 A N 0.454 123.253 122.820 -0.035 0.000 2.167 97 A HA 0.469 4.789 4.320 -0.000 0.000 0.214 97 A C 1.083 178.588 177.584 -0.131 0.000 1.151 97 A CA 2.234 54.172 52.037 -0.166 0.000 0.735 97 A CB -0.145 18.652 19.000 -0.339 0.000 0.802 97 A HN 1.588 nan 8.150 nan 0.000 0.467 98 E N -0.462 119.764 120.200 0.043 0.000 2.383 98 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 98 E C -1.484 175.192 176.600 0.126 0.000 0.918 98 E CA -0.937 55.549 56.400 0.144 0.000 0.764 98 E CB 1.289 31.176 29.700 0.312 0.000 1.252 98 E HN 0.006 nan 8.360 nan 0.000 0.449 99 R N 0.653 121.249 120.500 0.161 0.000 2.744 99 R HA 0.629 4.968 4.340 -0.000 0.000 0.279 99 R C -0.979 175.433 176.300 0.186 0.000 0.977 99 R CA -1.046 55.144 56.100 0.150 0.000 0.906 99 R CB 2.159 32.593 30.300 0.223 0.000 1.197 99 R HN 0.455 nan 8.270 nan 0.000 0.463 100 V N 3.396 123.355 119.914 0.076 0.000 2.487 100 V HA 0.533 4.652 4.120 -0.000 0.000 0.298 100 V C -0.806 175.283 176.094 -0.008 0.000 1.028 100 V CA -0.643 61.712 62.300 0.091 0.000 0.860 100 V CB 1.420 33.261 31.823 0.030 0.000 0.991 100 V HN 0.484 nan 8.190 nan 0.000 0.427 101 F N 5.082 125.034 119.950 0.004 0.000 2.538 101 F HA 0.697 5.224 4.527 -0.000 0.000 0.325 101 F C -2.238 173.554 175.800 -0.013 0.000 1.066 101 F CA -2.562 55.436 58.000 -0.004 0.000 0.946 101 F CB 2.099 41.095 39.000 -0.007 0.000 1.199 101 F HN 0.297 nan 8.300 nan 0.000 0.473 102 P HA 0.287 nan 4.420 nan 0.000 0.277 102 P C -1.194 176.158 177.300 0.087 0.000 1.240 102 P CA -0.307 62.839 63.100 0.076 0.000 0.798 102 P CB 1.055 32.777 31.700 0.037 0.000 0.979 103 V N 3.510 123.446 119.914 0.037 0.000 2.444 103 V HA 0.551 4.671 4.120 -0.000 0.000 0.294 103 V C 0.105 176.196 176.094 -0.006 0.000 1.022 103 V CA -0.388 61.917 62.300 0.010 0.000 0.850 103 V CB 1.210 33.027 31.823 -0.009 0.000 0.992 103 V HN 0.496 nan 8.190 nan 0.000 0.426 104 R N 3.003 123.496 120.500 -0.010 0.000 2.564 104 R HA 0.453 4.793 4.340 -0.000 0.000 0.284 104 R C -0.587 175.700 176.300 -0.021 0.000 1.031 104 R CA -0.528 55.563 56.100 -0.015 0.000 0.904 104 R CB 1.312 31.607 30.300 -0.008 0.000 1.199 104 R HN 0.614 nan 8.270 nan 0.000 0.443 105 E N 2.183 122.369 120.200 -0.023 0.000 2.238 105 E HA -0.242 4.108 4.350 -0.000 0.000 0.219 105 E C 0.637 177.219 176.600 -0.031 0.000 1.275 105 E CA 1.736 58.121 56.400 -0.025 0.000 0.714 105 E CB -1.548 28.140 29.700 -0.021 0.000 1.154 105 E HN 1.088 nan 8.360 nan 0.000 0.363 106 G N -2.624 106.153 108.800 -0.037 0.000 2.179 106 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 106 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 106 G C 0.388 175.259 174.900 -0.049 0.000 0.977 106 G CA 1.212 46.283 45.100 -0.047 0.000 0.641 106 G HN 0.983 nan 8.290 nan 0.000 0.533 107 K N -0.270 120.106 120.400 -0.040 0.000 2.259 107 K HA 0.886 5.206 4.320 -0.000 0.000 0.249 107 K C -0.055 176.526 176.600 -0.032 0.000 0.942 107 K CA -0.600 55.662 56.287 -0.042 0.000 0.816 107 K CB 1.537 34.014 32.500 -0.038 0.000 1.155 107 K HN 1.009 nan 8.250 nan 0.000 0.428 108 L N 1.947 123.143 121.223 -0.045 0.000 2.513 108 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 108 L C -0.109 176.769 176.870 0.012 0.000 1.187 108 L CA -0.083 54.739 54.840 -0.031 0.000 0.895 108 L CB 0.891 42.880 42.059 -0.116 0.000 1.147 108 L HN 0.456 nan 8.230 nan 0.000 0.483 109 V N 7.104 127.067 119.914 0.081 0.000 2.408 109 V HA 0.544 4.663 4.120 -0.000 0.000 0.267 109 V C 0.253 176.461 176.094 0.190 0.000 1.047 109 V CA -0.293 62.062 62.300 0.092 0.000 0.937 109 V CB 0.402 32.268 31.823 0.072 0.000 0.999 109 V HN 0.948 nan 8.190 nan 0.000 0.472 110 R N 3.371 123.945 120.500 0.122 0.000 2.690 110 R HA 0.643 4.983 4.340 -0.000 0.000 0.269 110 R C -0.108 176.227 176.300 0.059 0.000 1.037 110 R CA -0.731 55.472 56.100 0.172 0.000 0.877 110 R CB 1.213 31.647 30.300 0.224 0.000 1.255 110 R HN 0.661 nan 8.270 nan 0.000 0.467 111 G N 0.089 108.931 108.800 0.070 0.000 2.606 111 G HA2 0.231 4.191 3.960 -0.000 0.000 0.252 111 G HA3 0.231 4.191 3.960 -0.000 0.000 0.252 111 G C 0.526 175.353 174.900 -0.121 0.000 1.206 111 G CA -0.189 44.912 45.100 0.002 0.000 0.861 111 G HN 0.603 nan 8.290 nan 0.000 0.561 112 T N 0.178 114.528 114.554 -0.340 0.000 2.737 112 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 112 T C 0.839 175.086 174.700 -0.755 0.000 1.040 112 T CA 1.326 62.964 62.100 -0.770 0.000 1.142 112 T CB -0.080 67.891 68.868 -1.496 0.000 0.861 112 T HN 0.596 nan 8.240 nan 0.000 0.456 113 W N 1.822 123.160 121.300 0.062 0.000 2.764 113 W HA 0.447 5.107 4.660 -0.000 0.000 0.427 113 W C 0.493 177.079 176.519 0.112 0.000 0.896 113 W CA -0.737 56.657 57.345 0.083 0.000 2.307 113 W CB -0.348 29.157 29.460 0.075 0.000 1.192 113 W HN 0.243 nan 8.180 nan 0.000 0.731 114 Q N 1.995 121.913 119.800 0.196 0.000 2.508 114 Q HA 0.199 4.539 4.340 -0.000 0.000 0.247 114 Q C -0.634 175.455 176.000 0.149 0.000 1.047 114 Q CA -0.007 55.923 55.803 0.211 0.000 0.783 114 Q CB 0.451 29.315 28.738 0.210 0.000 1.172 114 Q HN -0.092 nan 8.270 nan 0.000 0.515 115 N N 2.047 120.831 118.700 0.140 0.000 2.472 115 N HA 0.517 5.257 4.740 -0.000 0.000 0.289 115 N C -0.877 174.528 175.510 -0.176 0.000 1.156 115 N CA -0.407 52.590 53.050 -0.088 0.000 0.940 115 N CB 1.292 39.679 38.487 -0.167 0.000 1.200 115 N HN 0.454 nan 8.380 nan 0.000 0.511 116 I N 1.487 121.844 120.570 -0.356 0.000 2.336 116 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 116 I C -0.857 175.024 176.117 -0.393 0.000 0.991 116 I CA -0.415 60.753 61.300 -0.221 0.000 1.227 116 I CB 0.491 38.363 38.000 -0.213 0.000 1.366 116 I HN 0.223 nan 8.210 nan 0.000 0.466 117 F N 5.772 125.759 119.950 0.062 0.000 2.540 117 F HA 0.404 4.931 4.527 -0.000 0.000 0.317 117 F C -0.196 175.625 175.800 0.035 0.000 1.104 117 F CA -0.926 57.100 58.000 0.044 0.000 0.913 117 F CB 1.765 40.785 39.000 0.034 0.000 1.170 117 F HN 0.229 nan 8.300 nan 0.000 0.450 118 L N 4.260 125.609 121.223 0.210 0.000 2.360 118 L HA 0.519 4.859 4.340 -0.000 0.000 0.276 118 L C -0.814 176.132 176.870 0.126 0.000 1.121 118 L CA -0.081 54.835 54.840 0.126 0.000 0.845 118 L CB 0.581 42.687 42.059 0.079 0.000 1.143 118 L HN 0.380 nan 8.230 nan 0.000 0.452 119 V N 4.769 124.730 119.914 0.079 0.000 2.333 119 V HA 0.375 4.495 4.120 -0.000 0.000 0.274 119 V C -0.078 176.019 176.094 0.005 0.000 1.028 119 V CA -0.675 61.656 62.300 0.052 0.000 0.851 119 V CB 0.962 32.818 31.823 0.054 0.000 1.000 119 V HN 0.804 nan 8.190 nan 0.000 0.456 120 E N 4.408 124.604 120.200 -0.006 0.000 2.174 120 E HA 0.474 4.824 4.350 -0.000 0.000 0.282 120 E C -0.030 176.496 176.600 -0.123 0.000 0.992 120 E CA -0.194 56.162 56.400 -0.073 0.000 0.803 120 E CB 1.312 30.975 29.700 -0.062 0.000 1.090 120 E HN 0.600 nan 8.360 nan 0.000 0.396 121 L N 3.080 124.165 121.223 -0.230 0.000 2.920 121 L HA 0.373 4.713 4.340 -0.000 0.000 0.257 121 L C 0.279 176.837 176.870 -0.520 0.000 1.150 121 L CA 0.084 54.652 54.840 -0.453 0.000 0.959 121 L CB 0.576 42.474 42.059 -0.268 0.000 1.321 121 L HN 0.484 nan 8.230 nan 0.000 0.555 122 D N 0.594 120.791 120.400 -0.339 0.000 2.952 122 D HA 0.239 4.879 4.640 -0.000 0.000 0.373 122 D C 0.539 176.742 176.300 -0.163 0.000 1.360 122 D CA -0.087 53.765 54.000 -0.246 0.000 0.788 122 D CB 0.623 41.266 40.800 -0.262 0.000 1.192 122 D HN 0.106 nan 8.370 nan 0.000 0.462 123 G N 0.771 109.482 108.800 -0.149 0.000 2.588 123 G HA2 0.471 4.431 3.960 -0.000 0.000 0.281 123 G HA3 0.471 4.431 3.960 -0.000 0.000 0.281 123 G C -2.359 172.512 174.900 -0.047 0.000 1.236 123 G CA -1.086 43.963 45.100 -0.085 0.000 0.969 123 G HN 0.097 nan 8.290 nan 0.000 0.504 124 P HA 0.324 nan 4.420 nan 0.000 0.275 124 P C -0.827 176.454 177.300 -0.032 0.000 1.227 124 P CA -0.319 62.768 63.100 -0.022 0.000 0.781 124 P CB 1.156 32.854 31.700 -0.004 0.000 0.906 125 R N 1.428 121.905 120.500 -0.038 0.000 2.621 125 R HA 0.548 4.888 4.340 -0.000 0.000 0.292 125 R C 1.425 177.715 176.300 -0.016 0.000 0.969 125 R CA -0.593 55.483 56.100 -0.041 0.000 0.887 125 R CB 1.087 31.334 30.300 -0.088 0.000 1.180 125 R HN 0.536 nan 8.270 nan 0.000 0.450 126 S N 1.432 117.131 115.700 -0.001 0.000 2.406 126 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 126 S C 0.635 175.255 174.600 0.033 0.000 1.020 126 S CA 1.148 59.356 58.200 0.013 0.000 0.965 126 S CB 0.221 63.426 63.200 0.009 0.000 0.798 126 S HN 0.539 nan 8.310 nan 0.000 0.488 127 E N 1.106 121.335 120.200 0.047 0.000 2.502 127 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 127 E C -1.337 175.349 176.600 0.143 0.000 0.974 127 E CA -0.753 55.716 56.400 0.116 0.000 0.795 127 E CB 0.530 30.296 29.700 0.110 0.000 1.385 127 E HN 0.068 nan 8.360 nan 0.000 0.400 128 R N 2.548 123.116 120.500 0.113 0.000 2.254 128 R HA 0.242 4.582 4.340 -0.000 0.000 0.318 128 R C -0.548 175.975 176.300 0.371 0.000 1.031 128 R CA -0.427 55.725 56.100 0.087 0.000 0.905 128 R CB 0.762 31.008 30.300 -0.090 0.000 1.050 128 R HN 0.578 nan 8.270 nan 0.000 0.456 129 H N 3.423 122.799 119.070 0.510 0.000 2.504 129 H HA 0.396 4.952 4.556 -0.000 0.000 0.322 129 H C -0.635 174.713 175.328 0.034 0.000 1.055 129 H CA -0.751 55.384 56.048 0.145 0.000 1.231 129 H CB 0.779 30.636 29.762 0.158 0.000 1.417 129 H HN 0.395 nan 8.280 nan 0.000 0.472 130 I N 4.811 125.348 120.570 -0.055 0.000 2.354 130 I HA 0.108 4.278 4.170 -0.000 0.000 0.292 130 I C 0.218 176.210 176.117 -0.208 0.000 0.989 130 I CA -0.371 60.843 61.300 -0.143 0.000 1.188 130 I CB 1.909 39.881 38.000 -0.046 0.000 1.342 130 I HN 0.549 nan 8.210 nan 0.000 0.457 131 T N 5.741 120.179 114.554 -0.193 0.000 2.856 131 T HA 0.457 4.806 4.350 -0.000 0.000 0.292 131 T C -0.160 174.597 174.700 0.095 0.000 0.980 131 T CA -0.403 61.686 62.100 -0.019 0.000 1.091 131 T CB 1.207 70.114 68.868 0.065 0.000 0.936 131 T HN 0.209 nan 8.240 nan 0.000 0.503 132 V N 3.603 123.590 119.914 0.123 0.000 2.409 132 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 132 V C -0.012 176.151 176.094 0.115 0.000 1.020 132 V CA -0.745 61.618 62.300 0.104 0.000 0.848 132 V CB 1.523 33.391 31.823 0.075 0.000 0.990 132 V HN 0.865 nan 8.190 nan 0.000 0.430 133 E N 4.252 124.475 120.200 0.038 0.000 2.199 133 E HA 0.640 4.990 4.350 -0.000 0.000 0.265 133 E C -1.626 174.906 176.600 -0.113 0.000 0.882 133 E CA -0.746 55.556 56.400 -0.163 0.000 0.759 133 E CB 1.751 31.287 29.700 -0.275 0.000 1.148 133 E HN 0.596 nan 8.360 nan 0.000 0.412 134 I N 4.634 125.145 120.570 -0.099 0.000 2.377 134 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 134 I C -0.642 175.414 176.117 -0.102 0.000 0.987 134 I CA -0.496 60.772 61.300 -0.053 0.000 1.185 134 I CB 1.578 39.575 38.000 -0.005 0.000 1.341 134 I HN 0.465 nan 8.210 nan 0.000 0.455 135 L N 5.781 126.952 121.223 -0.087 0.000 2.438 135 L HA 0.966 5.306 4.340 -0.000 0.000 0.270 135 L C -0.150 176.680 176.870 -0.067 0.000 0.972 135 L CA 0.244 55.030 54.840 -0.091 0.000 0.831 135 L CB 1.537 43.535 42.059 -0.101 0.000 1.273 135 L HN 0.804 nan 8.230 nan 0.000 0.405 136 G N 3.555 112.312 108.800 -0.072 0.000 2.398 136 G HA2 0.154 4.114 3.960 -0.000 0.000 0.251 136 G HA3 0.154 4.114 3.960 -0.000 0.000 0.251 136 G C -1.768 173.072 174.900 -0.100 0.000 1.277 136 G CA -0.019 45.038 45.100 -0.072 0.000 0.927 136 G HN 0.753 nan 8.290 nan 0.000 0.477 137 E N 0.000 120.142 120.200 -0.096 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 137 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440