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 3fz2_1_E DATA FIRST_RESID 2 DATA SEQUENCE SHXKHTELRA AVLDALEKHD TGATFFDGRP AVFDEADFPA VAVYLTGAEY DATA SEQUENCE TGEELDSDTW QAELHIEVFL PAQVPASELD AWXESRIYPV XSDIPALSDL DATA SEQUENCE ITSXVASGYD YRRDDDAGLW SSADLTYVIT YE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.026 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 2 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 6 H N -0.120 118.869 119.070 -0.135 0.000 2.390 6 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 6 H C 0.833 176.092 175.328 -0.114 0.000 1.106 6 H CA 1.663 57.623 56.048 -0.147 0.000 1.297 6 H CB 0.321 30.025 29.762 -0.096 0.000 1.375 6 H HN 0.202 nan 8.280 nan 0.000 0.509 7 T N 0.601 115.167 114.554 0.018 0.000 2.737 7 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 7 T C 1.785 176.466 174.700 -0.031 0.000 1.038 7 T CA 1.270 63.333 62.100 -0.061 0.000 1.144 7 T CB -0.116 68.618 68.868 -0.223 0.000 0.866 7 T HN 0.494 nan 8.240 nan 0.000 0.434 8 E N 0.986 121.184 120.200 -0.003 0.000 2.110 8 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 8 E C 2.264 178.853 176.600 -0.019 0.000 0.988 8 E CA 0.812 57.221 56.400 0.016 0.000 0.804 8 E CB -0.364 29.354 29.700 0.030 0.000 0.745 8 E HN 0.417 nan 8.360 nan 0.000 0.458 9 L N 0.652 121.842 121.223 -0.055 0.000 1.994 9 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 9 L C 2.678 179.509 176.870 -0.066 0.000 1.071 9 L CA 1.429 56.211 54.840 -0.097 0.000 0.745 9 L CB -0.409 41.529 42.059 -0.202 0.000 0.892 9 L HN 0.062 nan 8.230 nan 0.000 0.431 10 R N -0.161 120.312 120.500 -0.046 0.000 2.096 10 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 10 R C 2.391 178.695 176.300 0.007 0.000 1.127 10 R CA 1.218 57.314 56.100 -0.006 0.000 0.968 10 R CB -0.509 29.804 30.300 0.022 0.000 0.861 10 R HN 0.369 nan 8.270 nan 0.000 0.440 11 A N 1.492 124.311 122.820 -0.001 0.000 1.902 11 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 11 A C 2.401 179.981 177.584 -0.007 0.000 1.181 11 A CA 1.662 53.700 52.037 0.002 0.000 0.623 11 A CB -0.592 18.418 19.000 0.017 0.000 0.818 11 A HN 0.386 nan 8.150 nan 0.000 0.443 12 A N -0.641 122.172 122.820 -0.013 0.000 1.933 12 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 12 A C 2.218 179.791 177.584 -0.018 0.000 1.175 12 A CA 1.785 53.811 52.037 -0.019 0.000 0.628 12 A CB -0.758 18.225 19.000 -0.028 0.000 0.814 12 A HN 0.366 nan 8.150 nan 0.000 0.444 13 V N -0.068 119.839 119.914 -0.013 0.000 2.283 13 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 13 V C 2.526 178.637 176.094 0.028 0.000 1.039 13 V CA 1.807 64.110 62.300 0.005 0.000 1.016 13 V CB -0.824 31.009 31.823 0.016 0.000 0.650 13 V HN 0.563 nan 8.190 nan 0.000 0.449 14 L N 0.277 121.517 121.223 0.028 0.000 2.079 14 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 14 L C 2.501 179.306 176.870 -0.108 0.000 1.081 14 L CA 1.934 56.766 54.840 -0.014 0.000 0.752 14 L CB -0.701 41.352 42.059 -0.010 0.000 0.896 14 L HN 0.457 nan 8.230 nan 0.000 0.433 15 D N 0.219 120.580 120.400 -0.065 0.000 2.097 15 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 15 D C 2.121 178.395 176.300 -0.043 0.000 0.989 15 D CA 1.575 55.534 54.000 -0.069 0.000 0.827 15 D CB 0.280 41.056 40.800 -0.040 0.000 0.966 15 D HN 0.290 nan 8.370 nan 0.000 0.456 16 A N 1.006 123.826 122.820 -0.001 0.000 1.858 16 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 16 A C 2.694 180.356 177.584 0.130 0.000 1.190 16 A CA 1.183 53.256 52.037 0.060 0.000 0.617 16 A CB -0.913 18.112 19.000 0.040 0.000 0.827 16 A HN 0.348 nan 8.150 nan 0.000 0.443 17 L N -0.699 120.579 121.223 0.093 0.000 2.042 17 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 17 L C 2.492 179.433 176.870 0.117 0.000 1.076 17 L CA 1.792 56.736 54.840 0.174 0.000 0.749 17 L CB -0.741 41.500 42.059 0.303 0.000 0.893 17 L HN 0.468 nan 8.230 nan 0.000 0.432 18 E N 0.122 120.214 120.200 -0.179 0.000 2.268 18 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 18 E C 1.966 178.513 176.600 -0.089 0.000 0.995 18 E CA 0.682 56.898 56.400 -0.307 0.000 0.836 18 E CB 0.037 29.435 29.700 -0.503 0.000 0.763 18 E HN 0.402 nan 8.360 nan 0.000 0.491 19 K N -0.274 120.111 120.400 -0.025 0.000 2.365 19 K HA -0.088 4.232 4.320 -0.000 0.000 0.199 19 K C 0.948 177.404 176.600 -0.240 0.000 1.045 19 K CA 0.834 57.053 56.287 -0.115 0.000 0.962 19 K CB 0.098 32.516 32.500 -0.137 0.000 0.759 19 K HN 0.229 nan 8.250 nan 0.000 0.469 20 H N -1.337 117.741 119.070 0.012 0.000 2.874 20 H HA 0.194 4.750 4.556 -0.000 0.000 0.264 20 H C -0.883 174.476 175.328 0.052 0.000 1.007 20 H CA -0.138 55.926 56.048 0.027 0.000 1.207 20 H CB 0.814 30.594 29.762 0.031 0.000 1.487 20 H HN 0.069 nan 8.280 nan 0.000 0.505 21 D N -0.974 119.544 120.400 0.197 0.000 2.747 21 D HA 0.153 4.793 4.640 -0.000 0.000 0.218 21 D C -0.425 176.060 176.300 0.309 0.000 1.230 21 D CA -0.373 53.766 54.000 0.231 0.000 0.774 21 D CB 1.065 42.033 40.800 0.281 0.000 1.667 21 D HN 0.031 nan 8.370 nan 0.000 0.499 22 T N 0.178 114.896 114.554 0.274 0.000 3.460 22 T HA 0.378 4.728 4.350 -0.000 0.000 0.304 22 T C 1.238 176.115 174.700 0.294 0.000 0.991 22 T CA 0.059 62.345 62.100 0.310 0.000 0.975 22 T CB 0.590 69.532 68.868 0.123 0.000 1.196 22 T HN 0.384 nan 8.240 nan 0.000 0.490 23 G N 0.939 109.930 108.800 0.318 0.000 2.683 23 G HA2 0.517 4.477 3.960 -0.000 0.000 0.213 23 G HA3 0.517 4.477 3.960 -0.000 0.000 0.213 23 G C 0.618 175.705 174.900 0.312 0.000 1.142 23 G CA 0.218 45.482 45.100 0.274 0.000 0.793 23 G HN 0.830 nan 8.290 nan 0.000 0.534 24 A N -0.325 122.713 122.820 0.363 0.000 2.294 24 A HA 0.694 5.014 4.320 -0.000 0.000 0.330 24 A C -0.076 177.516 177.584 0.013 0.000 1.133 24 A CA -0.309 51.811 52.037 0.137 0.000 0.836 24 A CB 0.858 19.864 19.000 0.010 0.000 1.190 24 A HN 0.027 nan 8.150 nan 0.000 0.492 25 T N 2.003 116.490 114.554 -0.112 0.000 2.728 25 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 25 T C -0.794 173.708 174.700 -0.329 0.000 0.940 25 T CA 0.436 62.439 62.100 -0.162 0.000 1.013 25 T CB -0.546 68.211 68.868 -0.185 0.000 0.912 25 T HN 0.303 nan 8.240 nan 0.000 0.484 26 F N 3.116 122.922 119.950 -0.239 0.000 2.394 26 F HA 0.572 5.099 4.527 -0.000 0.000 0.340 26 F C 0.042 175.586 175.800 -0.427 0.000 1.105 26 F CA -1.052 56.854 58.000 -0.156 0.000 1.124 26 F CB 0.644 39.618 39.000 -0.043 0.000 1.145 26 F HN 0.440 nan 8.300 nan 0.000 0.505 27 F N 0.787 120.811 119.950 0.122 0.000 2.522 27 F HA 0.291 4.818 4.527 -0.000 0.000 0.324 27 F C -0.205 175.654 175.800 0.099 0.000 1.077 27 F CA -1.145 56.881 58.000 0.044 0.000 0.944 27 F CB 1.514 40.471 39.000 -0.071 0.000 1.175 27 F HN 0.273 nan 8.300 nan 0.000 0.468 28 D N 1.684 122.214 120.400 0.216 0.000 2.485 28 D HA 0.530 5.170 4.640 -0.000 0.000 0.229 28 D C 0.007 176.392 176.300 0.142 0.000 1.101 28 D CA 0.494 54.587 54.000 0.156 0.000 0.906 28 D CB 0.247 41.094 40.800 0.079 0.000 1.019 28 D HN 0.878 nan 8.370 nan 0.000 0.516 29 G N 2.395 111.301 108.800 0.176 0.000 2.515 29 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 29 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 29 G C -0.875 173.957 174.900 -0.113 0.000 1.274 29 G CA -1.141 43.998 45.100 0.065 0.000 0.874 29 G HN 0.519 nan 8.290 nan 0.000 0.631 30 R N 1.431 121.615 120.500 -0.526 0.000 2.234 30 R HA 0.470 4.810 4.340 -0.000 0.000 0.324 30 R C -1.568 174.454 176.300 -0.463 0.000 1.054 30 R CA -1.277 54.399 56.100 -0.706 0.000 0.912 30 R CB 0.586 30.150 30.300 -1.225 0.000 1.030 30 R HN 0.502 nan 8.270 nan 0.000 0.455 31 P HA 0.050 nan 4.420 nan 0.000 0.271 31 P C -0.348 176.738 177.300 -0.356 0.000 1.216 31 P CA -0.033 62.759 63.100 -0.513 0.000 0.771 31 P CB 1.635 32.772 31.700 -0.939 0.000 0.864 32 A N 4.248 126.940 122.820 -0.214 0.000 1.832 32 A HA 0.232 4.552 4.320 -0.000 0.000 0.214 32 A C 1.359 178.921 177.584 -0.036 0.000 1.204 32 A CA 1.655 53.630 52.037 -0.102 0.000 0.606 32 A CB -1.204 17.755 19.000 -0.067 0.000 0.849 32 A HN 0.588 nan 8.150 nan 0.000 0.445 33 V N -1.279 118.603 119.914 -0.053 0.000 2.539 33 V HA 0.642 4.762 4.120 -0.000 0.000 0.292 33 V C -0.612 175.457 176.094 -0.041 0.000 1.045 33 V CA -0.748 61.557 62.300 0.008 0.000 0.945 33 V CB 0.966 32.783 31.823 -0.009 0.000 0.993 33 V HN 0.308 nan 8.190 nan 0.000 0.464 34 F N 3.011 122.867 119.950 -0.157 0.000 2.480 34 F HA 0.571 5.098 4.527 -0.000 0.000 0.329 34 F C -0.032 175.666 175.800 -0.171 0.000 1.091 34 F CA -0.810 57.015 58.000 -0.293 0.000 0.972 34 F CB 1.958 40.765 39.000 -0.321 0.000 1.150 34 F HN 0.647 nan 8.300 nan 0.000 0.467 35 D N 3.664 123.779 120.400 -0.475 0.000 2.329 35 D HA 0.215 4.855 4.640 -0.000 0.000 0.232 35 D C 1.021 177.203 176.300 -0.198 0.000 1.088 35 D CA 0.403 54.259 54.000 -0.240 0.000 0.835 35 D CB 1.801 42.450 40.800 -0.253 0.000 1.078 35 D HN 0.849 nan 8.370 nan 0.000 0.495 36 E N 2.997 123.246 120.200 0.082 0.000 2.187 36 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 36 E C 1.738 178.484 176.600 0.242 0.000 1.004 36 E CA 1.876 58.465 56.400 0.315 0.000 0.813 36 E CB -0.526 29.354 29.700 0.300 0.000 0.736 36 E HN 0.624 nan 8.360 nan 0.000 0.468 37 A N 0.851 123.706 122.820 0.057 0.000 2.119 37 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 37 A C 1.720 179.292 177.584 -0.020 0.000 1.153 37 A CA 1.340 53.403 52.037 0.043 0.000 0.692 37 A CB -0.005 19.000 19.000 0.008 0.000 0.799 37 A HN 0.423 nan 8.150 nan 0.000 0.458 38 D N -0.858 119.425 120.400 -0.195 0.000 2.347 38 D HA 0.051 4.691 4.640 -0.000 0.000 0.215 38 D C -0.242 175.986 176.300 -0.121 0.000 0.976 38 D CA 0.205 54.053 54.000 -0.253 0.000 0.884 38 D CB -0.171 40.315 40.800 -0.524 0.000 0.915 38 D HN 0.368 nan 8.370 nan 0.000 0.526 39 F N 2.584 122.605 119.950 0.118 0.000 2.529 39 F HA 0.160 4.687 4.527 -0.000 0.000 0.365 39 F C -1.268 174.565 175.800 0.055 0.000 1.102 39 F CA -1.845 56.241 58.000 0.143 0.000 1.271 39 F CB -0.033 39.065 39.000 0.164 0.000 1.120 39 F HN -0.140 nan 8.300 nan 0.000 0.579 40 P HA 0.519 nan 4.420 nan 0.000 0.281 40 P C -1.530 175.753 177.300 -0.028 0.000 1.249 40 P CA -0.467 62.668 63.100 0.059 0.000 0.810 40 P CB 1.813 33.224 31.700 -0.481 0.000 1.008 41 A N 1.908 124.765 122.820 0.063 0.000 2.413 41 A HA 0.674 4.994 4.320 -0.000 0.000 0.307 41 A C -1.069 176.550 177.584 0.057 0.000 1.087 41 A CA -0.690 51.402 52.037 0.092 0.000 0.750 41 A CB 1.618 20.859 19.000 0.402 0.000 1.296 41 A HN 0.326 nan 8.150 nan 0.000 0.423 42 V N 0.668 120.551 119.914 -0.052 0.000 2.588 42 V HA 0.752 4.872 4.120 -0.000 0.000 0.304 42 V C 0.115 176.361 176.094 0.253 0.000 1.042 42 V CA -0.164 62.142 62.300 0.011 0.000 0.877 42 V CB 1.641 33.300 31.823 -0.274 0.000 0.996 42 V HN 1.388 nan 8.190 nan 0.000 0.425 43 A N 4.401 127.458 122.820 0.395 0.000 2.343 43 A HA 0.877 5.197 4.320 -0.000 0.000 0.316 43 A C -1.071 176.777 177.584 0.440 0.000 1.104 43 A CA -0.539 51.771 52.037 0.455 0.000 0.768 43 A CB 1.727 21.005 19.000 0.464 0.000 1.213 43 A HN 0.648 nan 8.150 nan 0.000 0.456 44 V N 3.706 123.860 119.914 0.399 0.000 2.417 44 V HA 0.711 4.831 4.120 -0.000 0.000 0.291 44 V C -0.722 175.568 176.094 0.328 0.000 1.024 44 V CA -0.220 62.242 62.300 0.270 0.000 0.861 44 V CB 0.483 32.432 31.823 0.210 0.000 0.985 44 V HN 0.993 nan 8.190 nan 0.000 0.436 45 Y N 3.176 123.542 120.300 0.110 0.000 2.713 45 Y HA 0.809 5.359 4.550 -0.000 0.000 0.335 45 Y C -1.716 174.230 175.900 0.076 0.000 1.222 45 Y CA -1.638 56.494 58.100 0.054 0.000 1.061 45 Y CB 1.308 39.768 38.460 0.000 0.000 1.314 45 Y HN 0.374 nan 8.280 nan 0.000 0.453 46 L N 2.166 123.496 121.223 0.177 0.000 2.342 46 L HA 0.892 5.232 4.340 -0.000 0.000 0.271 46 L C -0.384 176.604 176.870 0.197 0.000 1.008 46 L CA -0.795 54.110 54.840 0.108 0.000 0.818 46 L CB 2.433 44.442 42.059 -0.084 0.000 1.296 46 L HN 0.969 nan 8.230 nan 0.000 0.427 47 T N -2.682 112.006 114.554 0.224 0.000 2.896 47 T HA 0.594 4.944 4.350 -0.000 0.000 0.297 47 T C 0.621 175.445 174.700 0.207 0.000 1.108 47 T CA -0.084 62.147 62.100 0.219 0.000 1.004 47 T CB 1.824 70.851 68.868 0.264 0.000 1.159 47 T HN 0.973 nan 8.240 nan 0.000 0.499 48 G N 0.603 109.516 108.800 0.188 0.000 2.175 48 G HA2 0.006 3.966 3.960 -0.000 0.000 0.265 48 G HA3 0.006 3.966 3.960 -0.000 0.000 0.265 48 G C 0.537 175.571 174.900 0.224 0.000 0.979 48 G CA 0.171 45.378 45.100 0.178 0.000 0.663 48 G HN 1.786 nan 8.290 nan 0.000 0.533 49 A N 0.269 123.271 122.820 0.303 0.000 2.580 49 A HA 0.480 4.800 4.320 -0.000 0.000 0.244 49 A C 0.650 178.548 177.584 0.523 0.000 1.045 49 A CA 1.394 53.731 52.037 0.500 0.000 0.761 49 A CB -0.082 19.292 19.000 0.624 0.000 0.962 49 A HN 1.583 nan 8.150 nan 0.000 0.512 50 E N 2.042 122.453 120.200 0.350 0.000 2.363 50 E HA 0.370 4.720 4.350 -0.000 0.000 0.281 50 E C -1.160 174.955 176.600 -0.808 0.000 0.953 50 E CA -0.934 55.351 56.400 -0.192 0.000 0.778 50 E CB 0.560 30.213 29.700 -0.078 0.000 1.220 50 E HN 0.546 nan 8.360 nan 0.000 0.431 51 Y N 2.444 121.772 120.300 -1.620 0.000 2.717 51 Y HA 0.076 4.626 4.550 -0.000 0.000 0.330 51 Y C 0.915 176.407 175.900 -0.680 0.000 1.217 51 Y CA 1.583 58.764 58.100 -1.531 0.000 1.506 51 Y CB 1.040 38.879 38.460 -1.035 0.000 1.268 51 Y HN 0.784 nan 8.280 nan 0.000 0.561 52 T N -0.105 113.773 114.554 -1.127 0.000 2.958 52 T HA 0.159 4.509 4.350 -0.000 0.000 0.256 52 T C 1.713 175.953 174.700 -0.767 0.000 0.983 52 T CA 0.306 61.975 62.100 -0.719 0.000 0.924 52 T CB -0.190 68.437 68.868 -0.403 0.000 1.136 52 T HN 0.702 nan 8.240 nan 0.000 0.506 53 G N 1.348 109.469 108.800 -1.132 0.000 2.615 53 G HA2 0.096 4.056 3.960 -0.000 0.000 0.213 53 G HA3 0.096 4.056 3.960 -0.000 0.000 0.213 53 G C 1.264 175.956 174.900 -0.345 0.000 1.135 53 G CA 1.186 45.913 45.100 -0.622 0.000 0.772 53 G HN 0.816 nan 8.290 nan 0.000 0.542 54 E N 0.364 120.350 120.200 -0.357 0.000 1.986 54 E HA -0.303 4.047 4.350 -0.000 0.000 0.229 54 E C 2.286 178.885 176.600 -0.000 0.000 0.997 54 E CA 3.334 59.755 56.400 0.034 0.000 0.894 54 E CB -1.449 28.268 29.700 0.029 0.000 0.813 54 E HN 0.774 nan 8.360 nan 0.000 0.549 55 E N 0.293 120.472 120.200 -0.036 0.000 2.068 55 E HA -0.145 4.205 4.350 -0.000 0.000 0.207 55 E C 2.269 178.856 176.600 -0.022 0.000 1.032 55 E CA 1.948 58.333 56.400 -0.025 0.000 0.839 55 E CB -0.929 28.749 29.700 -0.036 0.000 0.758 55 E HN 0.618 nan 8.360 nan 0.000 0.457 56 L N -0.343 120.855 121.223 -0.040 0.000 2.599 56 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 56 L C 0.658 177.520 176.870 -0.015 0.000 1.141 56 L CA 0.528 55.350 54.840 -0.029 0.000 0.877 56 L CB -0.301 41.733 42.059 -0.042 0.000 1.009 56 L HN 0.447 nan 8.230 nan 0.000 0.447 57 D N 0.803 121.201 120.400 -0.003 0.000 3.437 57 D HA -0.152 4.488 4.640 -0.000 0.000 0.243 57 D C -0.368 175.948 176.300 0.028 0.000 1.104 57 D CA 0.768 54.788 54.000 0.033 0.000 1.009 57 D CB -0.425 40.395 40.800 0.032 0.000 0.937 57 D HN 0.443 nan 8.370 nan 0.000 0.417 58 S N 1.268 116.979 115.700 0.018 0.000 2.570 58 S HA 0.526 4.996 4.470 -0.000 0.000 0.270 58 S C -0.515 174.109 174.600 0.040 0.000 1.149 58 S CA -0.728 57.480 58.200 0.012 0.000 0.837 58 S CB 1.739 64.915 63.200 -0.040 0.000 1.124 58 S HN 0.152 nan 8.310 nan 0.000 0.465 59 D N 0.747 121.213 120.400 0.110 0.000 3.060 59 D HA 0.167 4.807 4.640 -0.000 0.000 0.245 59 D C -0.468 175.937 176.300 0.175 0.000 1.274 59 D CA -0.174 53.969 54.000 0.239 0.000 0.864 59 D CB -0.362 40.575 40.800 0.228 0.000 1.073 59 D HN 0.392 nan 8.370 nan 0.000 0.473 60 T N 0.716 115.243 114.554 -0.044 0.000 2.799 60 T HA 0.308 4.658 4.350 -0.000 0.000 0.286 60 T C -0.596 173.975 174.700 -0.215 0.000 0.973 60 T CA -0.401 61.645 62.100 -0.090 0.000 1.035 60 T CB 0.987 69.764 68.868 -0.152 0.000 0.932 60 T HN 0.164 nan 8.240 nan 0.000 0.469 61 W N 1.707 122.751 121.300 -0.426 0.000 2.719 61 W HA 0.595 5.255 4.660 -0.000 0.000 0.352 61 W C 0.062 176.285 176.519 -0.492 0.000 1.085 61 W CA -0.747 56.304 57.345 -0.490 0.000 1.187 61 W CB 1.356 30.397 29.460 -0.699 0.000 1.417 61 W HN 0.489 nan 8.180 nan 0.000 0.557 62 Q N 1.693 121.476 119.800 -0.029 0.000 2.347 62 Q HA 0.784 5.124 4.340 -0.000 0.000 0.271 62 Q C -1.232 174.924 176.000 0.259 0.000 1.064 62 Q CA -0.532 55.324 55.803 0.088 0.000 0.800 62 Q CB 2.077 30.821 28.738 0.010 0.000 1.304 62 Q HN 0.583 nan 8.270 nan 0.000 0.438 63 A N 2.902 125.924 122.820 0.338 0.000 2.588 63 A HA 0.594 4.914 4.320 -0.000 0.000 0.290 63 A C -1.746 175.947 177.584 0.181 0.000 1.136 63 A CA -0.727 51.484 52.037 0.289 0.000 0.681 63 A CB 1.898 21.110 19.000 0.354 0.000 1.282 63 A HN 0.773 nan 8.150 nan 0.000 0.421 64 E N 0.047 120.332 120.200 0.142 0.000 2.151 64 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 64 E C -1.589 175.051 176.600 0.066 0.000 0.936 64 E CA -0.589 55.856 56.400 0.074 0.000 0.777 64 E CB 1.298 31.041 29.700 0.071 0.000 1.108 64 E HN 0.567 nan 8.360 nan 0.000 0.401 65 L N 6.024 127.244 121.223 -0.005 0.000 2.265 65 L HA 0.323 4.663 4.340 -0.000 0.000 0.289 65 L C -1.255 175.549 176.870 -0.111 0.000 1.033 65 L CA -0.229 54.604 54.840 -0.011 0.000 0.814 65 L CB 0.733 42.804 42.059 0.021 0.000 1.203 65 L HN 0.621 nan 8.230 nan 0.000 0.423 66 H N 6.065 124.929 119.070 -0.343 0.000 2.472 66 H HA 0.523 5.079 4.556 -0.000 0.000 0.338 66 H C -0.937 174.183 175.328 -0.348 0.000 1.133 66 H CA -0.607 55.137 56.048 -0.506 0.000 1.216 66 H CB 2.148 31.148 29.762 -1.269 0.000 1.497 66 H HN 0.508 nan 8.280 nan 0.000 0.500 67 I N 2.421 122.970 120.570 -0.036 0.000 2.517 67 I HA 0.101 4.271 4.170 -0.000 0.000 0.280 67 I C -0.350 175.789 176.117 0.037 0.000 1.061 67 I CA -0.085 61.257 61.300 0.070 0.000 1.091 67 I CB 1.963 40.047 38.000 0.141 0.000 1.205 67 I HN 0.511 nan 8.210 nan 0.000 0.459 68 E N 5.474 125.720 120.200 0.077 0.000 2.187 68 E HA 0.635 4.985 4.350 -0.000 0.000 0.268 68 E C -1.443 175.064 176.600 -0.154 0.000 0.896 68 E CA -0.735 55.604 56.400 -0.102 0.000 0.766 68 E CB 2.045 31.681 29.700 -0.107 0.000 1.142 68 E HN 0.306 nan 8.360 nan 0.000 0.408 69 V N 5.327 125.048 119.914 -0.321 0.000 2.370 69 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 69 V C -0.691 175.146 176.094 -0.429 0.000 1.029 69 V CA -0.505 61.635 62.300 -0.267 0.000 0.870 69 V CB 0.357 32.056 31.823 -0.208 0.000 0.984 69 V HN 0.531 nan 8.190 nan 0.000 0.451 70 F N 5.456 125.273 119.950 -0.222 0.000 2.443 70 F HA 0.772 5.299 4.527 -0.000 0.000 0.335 70 F C 0.102 175.965 175.800 0.106 0.000 1.104 70 F CA -0.664 57.241 58.000 -0.158 0.000 1.013 70 F CB 1.310 39.974 39.000 -0.559 0.000 1.136 70 F HN 0.193 nan 8.300 nan 0.000 0.470 71 L N 2.613 123.977 121.223 0.235 0.000 2.409 71 L HA 0.533 4.873 4.340 -0.000 0.000 0.255 71 L C -2.667 173.887 176.870 -0.527 0.000 1.027 71 L CA -2.492 52.266 54.840 -0.137 0.000 0.834 71 L CB 2.814 44.814 42.059 -0.098 0.000 1.426 71 L HN 0.281 nan 8.230 nan 0.000 0.411 72 P HA -0.007 nan 4.420 nan 0.000 0.267 72 P C 0.075 177.232 177.300 -0.239 0.000 1.200 72 P CA 0.191 62.904 63.100 -0.645 0.000 0.772 72 P CB 0.769 32.182 31.700 -0.478 0.000 0.855 73 A N 3.297 126.035 122.820 -0.136 0.000 1.927 73 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 73 A C 2.299 179.836 177.584 -0.078 0.000 1.185 73 A CA 2.599 54.583 52.037 -0.089 0.000 0.639 73 A CB -1.978 16.965 19.000 -0.096 0.000 0.820 73 A HN 0.585 nan 8.150 nan 0.000 0.451 74 Q N -0.622 119.132 119.800 -0.077 0.000 2.541 74 Q HA 0.385 4.725 4.340 -0.000 0.000 0.215 74 Q C 0.811 176.782 176.000 -0.048 0.000 0.977 74 Q CA 1.038 56.807 55.803 -0.057 0.000 0.934 74 Q CB -1.257 27.452 28.738 -0.048 0.000 0.988 74 Q HN 0.494 nan 8.270 nan 0.000 0.521 75 V N 2.789 122.672 119.914 -0.052 0.000 2.811 75 V HA 0.216 4.336 4.120 -0.000 0.000 0.302 75 V C -1.770 174.315 176.094 -0.015 0.000 1.063 75 V CA -1.348 60.934 62.300 -0.030 0.000 1.088 75 V CB 1.290 33.095 31.823 -0.030 0.000 0.982 75 V HN 0.556 nan 8.190 nan 0.000 0.485 76 P HA 0.213 nan 4.420 nan 0.000 0.274 76 P C 0.411 177.717 177.300 0.010 0.000 1.231 76 P CA -0.281 62.814 63.100 -0.008 0.000 0.790 76 P CB 1.202 32.900 31.700 -0.002 0.000 0.951 77 A N 2.426 125.232 122.820 -0.024 0.000 2.032 77 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 77 A C 2.305 179.942 177.584 0.090 0.000 1.165 77 A CA 1.978 54.011 52.037 -0.008 0.000 0.645 77 A CB -1.434 17.436 19.000 -0.216 0.000 0.807 77 A HN 0.585 nan 8.150 nan 0.000 0.453 78 S N -0.909 114.823 115.700 0.052 0.000 2.399 78 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 78 S C 1.884 176.550 174.600 0.111 0.000 1.022 78 S CA 1.373 59.618 58.200 0.075 0.000 0.983 78 S CB -0.196 63.029 63.200 0.041 0.000 0.803 78 S HN 0.765 nan 8.310 nan 0.000 0.480 79 E N 0.872 121.136 120.200 0.107 0.000 2.072 79 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 79 E C 1.956 178.672 176.600 0.193 0.000 0.985 79 E CA 0.729 57.210 56.400 0.136 0.000 0.801 79 E CB -0.099 29.664 29.700 0.105 0.000 0.750 79 E HN 0.409 nan 8.360 nan 0.000 0.452 80 L N 1.062 122.394 121.223 0.182 0.000 2.012 80 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 80 L C 2.196 179.226 176.870 0.266 0.000 1.073 80 L CA 1.299 56.259 54.840 0.201 0.000 0.748 80 L CB -0.439 41.739 42.059 0.198 0.000 0.891 80 L HN 0.152 nan 8.230 nan 0.000 0.431 81 D N 0.160 120.729 120.400 0.281 0.000 2.123 81 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 81 D C 2.222 178.641 176.300 0.197 0.000 0.992 81 D CA 1.542 55.693 54.000 0.252 0.000 0.833 81 D CB -0.153 40.759 40.800 0.186 0.000 0.954 81 D HN 0.331 nan 8.370 nan 0.000 0.455 82 A N 1.048 123.977 122.820 0.181 0.000 1.917 82 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 82 A C 1.319 179.009 177.584 0.176 0.000 1.182 82 A CA 0.822 52.946 52.037 0.146 0.000 0.633 82 A CB -0.714 18.365 19.000 0.132 0.000 0.819 82 A HN 0.342 nan 8.150 nan 0.000 0.448 86 S N 0.386 116.096 115.700 0.016 0.000 2.336 86 S HA 0.043 4.513 4.470 -0.000 0.000 0.216 86 S C 1.971 176.529 174.600 -0.071 0.000 1.032 86 S CA 1.263 59.428 58.200 -0.059 0.000 0.973 86 S CB -0.105 62.998 63.200 -0.162 0.000 0.888 86 S HN 0.539 nan 8.310 nan 0.000 0.455 87 R N -0.380 120.058 120.500 -0.102 0.000 2.397 87 R HA 0.460 4.800 4.340 -0.000 0.000 0.241 87 R C 0.856 177.202 176.300 0.078 0.000 0.914 87 R CA 0.180 56.257 56.100 -0.039 0.000 1.071 87 R CB 0.223 30.460 30.300 -0.105 0.000 1.116 87 R HN 0.362 nan 8.270 nan 0.000 0.524 88 I N -1.549 119.104 120.570 0.138 0.000 3.664 88 I HA -0.021 4.149 4.170 -0.000 0.000 0.251 88 I C 1.624 177.840 176.117 0.164 0.000 1.134 88 I CA -0.176 61.236 61.300 0.187 0.000 1.520 88 I CB -0.292 37.886 38.000 0.297 0.000 1.638 88 I HN -0.149 nan 8.210 nan 0.000 0.431 89 Y N 3.272 123.636 120.300 0.108 0.000 2.132 89 Y HA -0.237 4.313 4.550 -0.000 0.000 0.280 89 Y C -0.647 175.284 175.900 0.050 0.000 1.193 89 Y CA 2.302 60.461 58.100 0.098 0.000 1.157 89 Y CB -1.657 36.846 38.460 0.071 0.000 0.966 89 Y HN 0.152 nan 8.280 nan 0.000 0.511 90 P HA -0.080 nan 4.420 nan 0.000 0.217 90 P C 0.542 177.736 177.300 -0.177 0.000 1.151 90 P CA 1.127 64.149 63.100 -0.130 0.000 0.828 90 P CB -0.006 31.663 31.700 -0.052 0.000 0.788 94 D N 1.246 121.580 120.400 -0.111 0.000 2.823 94 D HA 0.636 5.276 4.640 -0.000 0.000 0.255 94 D C -0.690 175.574 176.300 -0.060 0.000 1.257 94 D CA -0.385 53.570 54.000 -0.074 0.000 0.803 94 D CB -0.084 40.685 40.800 -0.051 0.000 1.384 94 D HN 0.494 nan 8.370 nan 0.000 0.541 95 I N 1.525 122.052 120.570 -0.072 0.000 2.503 95 I HA 0.278 4.448 4.170 -0.000 0.000 0.277 95 I C -1.384 174.704 176.117 -0.048 0.000 1.078 95 I CA -2.048 59.219 61.300 -0.055 0.000 1.184 95 I CB 1.915 39.872 38.000 -0.072 0.000 1.353 95 I HN 0.177 nan 8.210 nan 0.000 0.490 96 P HA -0.230 nan 4.420 nan 0.000 0.216 96 P C 1.429 178.715 177.300 -0.023 0.000 1.150 96 P CA 1.352 64.437 63.100 -0.026 0.000 0.843 96 P CB 0.431 32.121 31.700 -0.017 0.000 0.787 97 A N -0.442 122.364 122.820 -0.022 0.000 2.015 97 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 97 A C 2.191 179.759 177.584 -0.026 0.000 1.163 97 A CA 1.221 53.246 52.037 -0.020 0.000 0.646 97 A CB -1.396 17.594 19.000 -0.017 0.000 0.806 97 A HN 0.202 nan 8.150 nan 0.000 0.448 98 L N -0.534 120.666 121.223 -0.040 0.000 2.131 98 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 98 L C 2.439 179.282 176.870 -0.044 0.000 1.087 98 L CA 2.245 57.053 54.840 -0.053 0.000 0.767 98 L CB -0.593 41.417 42.059 -0.082 0.000 0.917 98 L HN 0.252 nan 8.230 nan 0.000 0.441 99 S N 0.023 115.699 115.700 -0.039 0.000 2.348 99 S HA -0.181 4.289 4.470 -0.000 0.000 0.221 99 S C 1.412 176.009 174.600 -0.006 0.000 1.033 99 S CA 1.493 59.678 58.200 -0.025 0.000 1.010 99 S CB -0.548 62.637 63.200 -0.025 0.000 0.891 99 S HN 0.540 nan 8.310 nan 0.000 0.442 100 D N 1.004 121.401 120.400 -0.005 0.000 2.411 100 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 100 D C 1.297 177.606 176.300 0.015 0.000 0.988 100 D CA 0.607 54.610 54.000 0.005 0.000 0.938 100 D CB -0.109 40.692 40.800 0.002 0.000 0.883 100 D HN 0.369 nan 8.370 nan 0.000 0.525 101 L N -0.073 121.157 121.223 0.012 0.000 2.575 101 L HA 0.235 4.575 4.340 -0.000 0.000 0.228 101 L C 1.239 178.143 176.870 0.057 0.000 1.075 101 L CA 0.017 54.871 54.840 0.023 0.000 0.867 101 L CB 0.294 42.349 42.059 -0.007 0.000 1.097 101 L HN -0.032 nan 8.230 nan 0.000 0.485 102 I N -4.335 116.266 120.570 0.053 0.000 3.217 102 I HA 0.391 4.561 4.170 -0.000 0.000 0.308 102 I C 0.969 177.145 176.117 0.099 0.000 1.091 102 I CA -0.461 60.904 61.300 0.108 0.000 1.013 102 I CB 1.687 39.730 38.000 0.073 0.000 1.250 102 I HN -0.095 nan 8.210 nan 0.000 0.496 103 T N -2.034 112.591 114.554 0.119 0.000 2.975 103 T HA 0.348 4.698 4.350 -0.000 0.000 0.257 103 T C 0.519 175.255 174.700 0.061 0.000 1.003 103 T CA 0.400 62.548 62.100 0.079 0.000 0.932 103 T CB -0.370 68.545 68.868 0.077 0.000 1.087 103 T HN 1.007 nan 8.240 nan 0.000 0.512 107 A N 3.482 126.412 122.820 0.183 0.000 2.466 107 A HA 0.658 4.978 4.320 -0.000 0.000 0.238 107 A C 1.073 178.604 177.584 -0.088 0.000 1.074 107 A CA 1.059 53.063 52.037 -0.054 0.000 0.774 107 A CB 0.968 19.950 19.000 -0.031 0.000 1.015 107 A HN 1.650 nan 8.150 nan 0.000 0.498 108 S N 0.270 115.848 115.700 -0.203 0.000 3.526 108 S HA 0.553 5.023 4.470 -0.000 0.000 0.222 108 S C 0.699 175.227 174.600 -0.120 0.000 1.001 108 S CA 0.824 58.950 58.200 -0.123 0.000 0.831 108 S CB -0.037 63.091 63.200 -0.120 0.000 0.941 108 S HN 1.643 nan 8.310 nan 0.000 0.585 109 G N -0.441 108.260 108.800 -0.164 0.000 2.766 109 G HA2 0.608 4.568 3.960 -0.000 0.000 0.288 109 G HA3 0.608 4.568 3.960 -0.000 0.000 0.288 109 G C -2.324 172.535 174.900 -0.068 0.000 1.408 109 G CA -0.468 44.574 45.100 -0.097 0.000 0.852 109 G HN 0.331 nan 8.290 nan 0.000 0.487 110 Y N 0.993 121.183 120.300 -0.184 0.000 2.301 110 Y HA 0.423 4.973 4.550 -0.000 0.000 0.325 110 Y C -1.343 174.407 175.900 -0.250 0.000 1.103 110 Y CA -0.842 57.114 58.100 -0.239 0.000 1.182 110 Y CB 1.500 39.817 38.460 -0.238 0.000 1.139 110 Y HN 0.430 nan 8.280 nan 0.000 0.443 111 D N 4.564 124.682 120.400 -0.471 0.000 2.481 111 D HA 0.221 4.861 4.640 -0.000 0.000 0.244 111 D C -1.303 174.711 176.300 -0.477 0.000 1.057 111 D CA -0.414 53.401 54.000 -0.309 0.000 0.848 111 D CB 1.909 42.635 40.800 -0.122 0.000 1.388 111 D HN 0.418 nan 8.370 nan 0.000 0.475 112 Y N 1.139 121.372 120.300 -0.113 0.000 2.367 112 Y HA 0.333 4.883 4.550 -0.000 0.000 0.342 112 Y C 0.931 176.799 175.900 -0.053 0.000 0.979 112 Y CA -0.353 57.687 58.100 -0.099 0.000 1.161 112 Y CB 0.998 39.431 38.460 -0.044 0.000 1.155 112 Y HN -0.031 nan 8.280 nan 0.000 0.503 113 R N 1.725 122.268 120.500 0.071 0.000 2.902 113 R HA 0.975 5.315 4.340 -0.000 0.000 0.258 113 R C -0.155 176.229 176.300 0.140 0.000 1.071 113 R CA -1.132 55.037 56.100 0.114 0.000 1.024 113 R CB 1.250 31.638 30.300 0.147 0.000 1.184 113 R HN 0.657 nan 8.270 nan 0.000 0.492 114 R N 0.224 120.716 120.500 -0.014 0.000 2.817 114 R HA 0.236 4.576 4.340 -0.000 0.000 0.268 114 R C -1.389 174.269 176.300 -1.070 0.000 1.027 114 R CA -0.796 55.059 56.100 -0.408 0.000 0.928 114 R CB 0.543 30.683 30.300 -0.267 0.000 1.228 114 R HN 0.781 nan 8.270 nan 0.000 0.469 115 D N 0.492 119.935 120.400 -1.596 0.000 2.508 115 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 115 D C 1.216 177.155 176.300 -0.601 0.000 1.171 115 D CA 0.927 54.015 54.000 -1.519 0.000 1.006 115 D CB 0.288 40.039 40.800 -1.748 0.000 1.073 115 D HN 0.681 nan 8.370 nan 0.000 0.513 116 D N 2.134 122.317 120.400 -0.362 0.000 2.149 116 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 116 D C 1.557 177.776 176.300 -0.135 0.000 0.990 116 D CA 1.991 55.879 54.000 -0.188 0.000 0.839 116 D CB -0.825 39.914 40.800 -0.101 0.000 0.948 116 D HN 0.603 nan 8.370 nan 0.000 0.460 117 D N -0.386 119.947 120.400 -0.112 0.000 2.081 117 D HA 0.271 4.911 4.640 -0.000 0.000 0.194 117 D C 2.418 178.674 176.300 -0.073 0.000 0.986 117 D CA 2.932 56.895 54.000 -0.062 0.000 0.837 117 D CB -0.657 40.133 40.800 -0.017 0.000 0.985 117 D HN 0.745 nan 8.370 nan 0.000 0.448 118 A N -2.037 120.728 122.820 -0.090 0.000 1.909 118 A HA 0.537 4.857 4.320 -0.000 0.000 0.209 118 A C 2.283 179.797 177.584 -0.117 0.000 1.247 118 A CA 1.666 53.659 52.037 -0.073 0.000 0.660 118 A CB 0.260 19.245 19.000 -0.025 0.000 0.910 118 A HN 1.780 nan 8.150 nan 0.000 0.465 119 G N -1.312 107.364 108.800 -0.207 0.000 2.186 119 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.130 119 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.130 119 G C 0.454 175.249 174.900 -0.175 0.000 1.031 119 G CA 0.347 45.305 45.100 -0.236 0.000 0.697 119 G HN 0.960 nan 8.290 nan 0.000 0.494 120 L N 0.321 121.456 121.223 -0.147 0.000 2.202 120 L HA 0.485 4.825 4.340 -0.000 0.000 0.205 120 L C 1.548 178.526 176.870 0.179 0.000 1.083 120 L CA 1.095 55.978 54.840 0.072 0.000 0.790 120 L CB -0.387 41.822 42.059 0.249 0.000 0.942 120 L HN 0.573 nan 8.230 nan 0.000 0.452 121 W N -1.568 119.794 121.300 0.103 0.000 2.804 121 W HA 0.675 5.335 4.660 -0.000 0.000 0.352 121 W C -0.675 175.839 176.519 -0.009 0.000 1.153 121 W CA -0.824 56.577 57.345 0.093 0.000 1.119 121 W CB 0.488 30.030 29.460 0.136 0.000 1.448 121 W HN -0.112 nan 8.180 nan 0.000 0.600 122 S N 0.677 116.635 115.700 0.430 0.000 2.569 122 S HA 0.731 5.201 4.470 -0.000 0.000 0.280 122 S C -0.931 173.825 174.600 0.260 0.000 1.111 122 S CA -0.230 58.117 58.200 0.246 0.000 0.887 122 S CB 1.582 64.816 63.200 0.058 0.000 1.095 122 S HN 0.857 nan 8.310 nan 0.000 0.476 123 S N 1.570 117.350 115.700 0.134 0.000 2.615 123 S HA 0.862 5.332 4.470 -0.000 0.000 0.269 123 S C -1.292 173.195 174.600 -0.188 0.000 1.161 123 S CA -0.526 57.578 58.200 -0.160 0.000 0.817 123 S CB 1.070 63.910 63.200 -0.601 0.000 1.131 123 S HN 1.526 nan 8.310 nan 0.000 0.467 124 A N 0.799 123.396 122.820 -0.373 0.000 2.359 124 A HA 0.744 5.064 4.320 -0.000 0.000 0.303 124 A C -1.518 175.705 177.584 -0.601 0.000 1.066 124 A CA -0.426 51.242 52.037 -0.615 0.000 0.730 124 A CB 1.354 20.006 19.000 -0.581 0.000 1.211 124 A HN 0.812 nan 8.150 nan 0.000 0.439 125 D N 2.259 122.281 120.400 -0.631 0.000 2.425 125 D HA 0.462 5.102 4.640 -0.000 0.000 0.240 125 D C -1.276 174.770 176.300 -0.423 0.000 1.080 125 D CA -0.153 53.616 54.000 -0.386 0.000 0.836 125 D CB 1.262 41.955 40.800 -0.178 0.000 1.125 125 D HN 0.329 nan 8.370 nan 0.000 0.525 126 L N 4.349 125.417 121.223 -0.259 0.000 2.257 126 L HA 0.553 4.893 4.340 -0.000 0.000 0.290 126 L C -0.319 176.433 176.870 -0.198 0.000 1.044 126 L CA -0.022 54.734 54.840 -0.140 0.000 0.810 126 L CB 1.077 43.192 42.059 0.094 0.000 1.193 126 L HN 0.505 nan 8.230 nan 0.000 0.425 127 T N 1.295 115.648 114.554 -0.335 0.000 2.863 127 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 127 T C -0.736 173.686 174.700 -0.463 0.000 1.009 127 T CA -0.579 61.282 62.100 -0.397 0.000 0.989 127 T CB 1.151 69.713 68.868 -0.510 0.000 1.004 127 T HN 0.338 nan 8.240 nan 0.000 0.455 128 Y N 0.322 120.538 120.300 -0.141 0.000 2.536 128 Y HA 0.614 5.164 4.550 -0.000 0.000 0.347 128 Y C -0.280 175.584 175.900 -0.060 0.000 1.000 128 Y CA -1.299 56.759 58.100 -0.070 0.000 1.051 128 Y CB 2.200 40.633 38.460 -0.045 0.000 1.259 128 Y HN 0.540 nan 8.280 nan 0.000 0.468 129 V N 4.967 124.962 119.914 0.135 0.000 2.370 129 V HA 0.445 4.565 4.120 -0.000 0.000 0.279 129 V C -0.136 176.033 176.094 0.125 0.000 1.029 129 V CA -0.579 61.779 62.300 0.097 0.000 0.870 129 V CB 0.627 32.488 31.823 0.064 0.000 0.984 129 V HN 0.601 nan 8.190 nan 0.000 0.451 130 I N 2.687 123.342 120.570 0.142 0.000 2.846 130 I HA 0.953 5.123 4.170 -0.000 0.000 0.307 130 I C -0.094 176.181 176.117 0.262 0.000 1.053 130 I CA -0.473 60.927 61.300 0.167 0.000 1.050 130 I CB 2.690 40.766 38.000 0.126 0.000 1.239 130 I HN 0.601 nan 8.210 nan 0.000 0.439 131 T N 1.369 116.078 114.554 0.259 0.000 2.893 131 T HA 0.793 5.143 4.350 -0.000 0.000 0.291 131 T C -0.890 174.016 174.700 0.342 0.000 1.028 131 T CA -0.610 61.625 62.100 0.225 0.000 0.995 131 T CB 1.594 70.512 68.868 0.083 0.000 1.051 131 T HN 0.936 nan 8.240 nan 0.000 0.470 132 Y N -1.270 119.109 120.300 0.132 0.000 2.750 132 Y HA 0.760 5.310 4.550 -0.000 0.000 0.335 132 Y C -0.922 175.084 175.900 0.176 0.000 1.252 132 Y CA -1.400 56.774 58.100 0.123 0.000 1.064 132 Y CB 0.780 39.303 38.460 0.105 0.000 1.321 132 Y HN 0.671 nan 8.280 nan 0.000 0.451 133 E N 0.000 120.324 120.200 0.207 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.490 56.400 0.150 0.000 0.976 133 E CB 0.000 29.777 29.700 0.128 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440