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 1edy_1_B DATA FIRST_RESID 3 DATA SEQUENCE EAPFTLKVNT LPLNFDKAEH HRKFQIHINV SYIGERPNSN MVIVDVKMVS DATA SEQUENCE GFIPVKPSVK KLQDQSNIQR TEVNTNHVLI YIEKLTNQTM GFSFAVEQDI DATA SEQUENCE PVKNLKPAPV KVYDYYETDE FAIEEYSAPF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.550 176.600 -0.083 0.000 1.382 3 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 3 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 4 A N 2.304 125.074 122.820 -0.084 0.000 2.445 4 A HA 0.305 4.625 4.320 -0.001 0.000 0.242 4 A C -1.579 175.950 177.584 -0.092 0.000 1.075 4 A CA -0.416 51.560 52.037 -0.102 0.000 0.777 4 A CB 0.040 18.992 19.000 -0.080 0.000 1.013 4 A HN 0.253 nan 8.150 nan 0.000 0.493 5 P HA 0.044 nan 4.420 nan 0.000 0.237 5 P C -0.349 176.722 177.300 -0.381 0.000 1.178 5 P CA 0.888 63.825 63.100 -0.271 0.000 0.766 5 P CB 0.006 31.588 31.700 -0.196 0.000 0.876 6 F N 0.365 120.317 119.950 0.004 0.000 2.532 6 F HA 0.343 4.870 4.527 -0.000 0.000 0.321 6 F C 0.793 176.606 175.800 0.022 0.000 1.089 6 F CA -0.674 57.366 58.000 0.068 0.000 0.926 6 F CB 1.860 40.943 39.000 0.138 0.000 1.168 6 F HN -0.357 nan 8.300 nan 0.000 0.459 7 T N 1.508 116.206 114.554 0.241 0.000 2.795 7 T HA 0.701 5.051 4.350 -0.001 0.000 0.282 7 T C -1.228 173.560 174.700 0.146 0.000 0.980 7 T CA -0.658 61.522 62.100 0.132 0.000 1.012 7 T CB 1.464 70.377 68.868 0.075 0.000 0.936 7 T HN 0.479 nan 8.240 nan 0.000 0.457 8 L N 2.296 123.577 121.223 0.098 0.000 2.439 8 L HA 0.662 5.002 4.340 -0.001 0.000 0.270 8 L C -1.148 175.743 176.870 0.035 0.000 0.972 8 L CA -0.563 54.319 54.840 0.070 0.000 0.836 8 L CB 1.786 43.892 42.059 0.079 0.000 1.255 8 L HN 0.787 nan 8.230 nan 0.000 0.404 9 K N 4.523 124.927 120.400 0.006 0.000 2.463 9 K HA 0.750 5.069 4.320 -0.001 0.000 0.255 9 K C -1.524 175.047 176.600 -0.048 0.000 0.942 9 K CA -0.718 55.560 56.287 -0.014 0.000 0.814 9 K CB 2.528 35.018 32.500 -0.018 0.000 1.122 9 K HN 0.379 nan 8.250 nan 0.000 0.425 10 V N 2.948 122.838 119.914 -0.041 0.000 2.448 10 V HA 0.379 4.499 4.120 -0.001 0.000 0.295 10 V C -0.752 175.305 176.094 -0.063 0.000 1.025 10 V CA -0.972 61.279 62.300 -0.081 0.000 0.859 10 V CB 1.480 33.265 31.823 -0.062 0.000 0.988 10 V HN 0.775 nan 8.190 nan 0.000 0.431 11 N N 1.562 120.209 118.700 -0.088 0.000 2.240 11 N HA 0.773 5.513 4.740 -0.001 0.000 0.302 11 N C -0.665 174.809 175.510 -0.060 0.000 1.106 11 N CA -0.752 52.254 53.050 -0.074 0.000 0.778 11 N CB 2.430 40.860 38.487 -0.095 0.000 1.431 11 N HN 0.798 nan 8.380 nan 0.000 0.479 12 T N -0.963 113.544 114.554 -0.077 0.000 2.863 12 T HA 0.713 5.063 4.350 -0.001 0.000 0.285 12 T C -0.814 173.831 174.700 -0.092 0.000 1.009 12 T CA -0.761 61.301 62.100 -0.063 0.000 0.989 12 T CB 0.663 69.402 68.868 -0.216 0.000 1.004 12 T HN 0.225 nan 8.240 nan 0.000 0.455 13 L N 3.477 124.702 121.223 0.004 0.000 2.438 13 L HA 0.512 4.851 4.340 -0.001 0.000 0.270 13 L C -2.389 174.490 176.870 0.016 0.000 0.972 13 L CA -2.519 52.307 54.840 -0.022 0.000 0.831 13 L CB 2.950 45.033 42.059 0.040 0.000 1.273 13 L HN 0.519 nan 8.230 nan 0.000 0.405 14 P HA 0.222 nan 4.420 nan 0.000 0.272 14 P C -1.287 176.095 177.300 0.137 0.000 1.223 14 P CA -0.091 63.016 63.100 0.010 0.000 0.784 14 P CB 1.159 32.764 31.700 -0.158 0.000 0.923 15 L N 1.945 123.307 121.223 0.232 0.000 2.408 15 L HA 0.360 4.700 4.340 -0.001 0.000 0.268 15 L C 0.477 177.519 176.870 0.287 0.000 0.986 15 L CA -0.812 54.161 54.840 0.221 0.000 0.820 15 L CB 1.356 43.521 42.059 0.177 0.000 1.303 15 L HN 0.402 nan 8.230 nan 0.000 0.411 16 N N 1.121 119.977 118.700 0.260 0.000 2.716 16 N HA -0.276 4.463 4.740 -0.001 0.000 0.250 16 N C 0.497 176.219 175.510 0.354 0.000 1.033 16 N CA 0.667 53.890 53.050 0.287 0.000 0.727 16 N CB -0.939 37.734 38.487 0.309 0.000 0.950 16 N HN 0.622 nan 8.380 nan 0.000 0.541 17 F N 0.398 120.445 119.950 0.161 0.000 2.367 17 F HA -0.044 4.482 4.527 -0.000 0.000 0.298 17 F C 1.618 177.470 175.800 0.086 0.000 1.094 17 F CA 0.516 58.601 58.000 0.142 0.000 1.409 17 F CB 0.350 39.460 39.000 0.183 0.000 1.064 17 F HN 0.047 nan 8.300 nan 0.000 0.528 18 D N 0.436 120.892 120.400 0.093 0.000 2.340 18 D HA 0.025 4.665 4.640 -0.001 0.000 0.220 18 D C 0.340 176.616 176.300 -0.041 0.000 1.039 18 D CA 0.475 54.458 54.000 -0.029 0.000 0.866 18 D CB 0.065 40.879 40.800 0.024 0.000 0.913 18 D HN 0.247 nan 8.370 nan 0.000 0.523 19 K N -0.456 119.941 120.400 -0.006 0.000 2.209 19 K HA 0.632 4.952 4.320 -0.001 0.000 0.238 19 K C 0.706 177.242 176.600 -0.107 0.000 1.028 19 K CA -0.499 55.753 56.287 -0.058 0.000 0.935 19 K CB 1.413 33.887 32.500 -0.044 0.000 1.162 19 K HN -0.141 nan 8.250 nan 0.000 0.485 20 A N 0.161 122.881 122.820 -0.168 0.000 2.042 20 A HA 0.034 4.354 4.320 -0.001 0.000 0.204 20 A C 1.697 179.190 177.584 -0.152 0.000 1.712 20 A CA 0.136 52.085 52.037 -0.146 0.000 0.890 20 A CB -0.322 18.603 19.000 -0.125 0.000 1.176 20 A HN 0.816 nan 8.150 nan 0.000 0.573 21 E N -0.080 119.997 120.200 -0.205 0.000 2.515 21 E HA -0.111 4.239 4.350 -0.001 0.000 0.201 21 E C -0.321 176.273 176.600 -0.010 0.000 1.071 21 E CA 0.053 56.373 56.400 -0.133 0.000 0.880 21 E CB -0.059 29.575 29.700 -0.111 0.000 0.828 21 E HN 0.567 nan 8.360 nan 0.000 0.540 22 H N -0.749 118.313 119.070 -0.013 0.000 2.488 22 H HA 0.254 4.810 4.556 -0.001 0.000 0.347 22 H C 0.075 175.406 175.328 0.005 0.000 1.174 22 H CA -0.355 55.723 56.048 0.049 0.000 1.307 22 H CB 0.579 30.399 29.762 0.097 0.000 1.517 22 H HN 0.110 nan 8.280 nan 0.000 0.554 23 H N 0.984 120.159 119.070 0.176 0.000 2.508 23 H HA 0.228 4.784 4.556 -0.001 0.000 0.358 23 H C 0.499 175.919 175.328 0.154 0.000 1.212 23 H CA -0.497 55.612 56.048 0.102 0.000 1.356 23 H CB 1.284 31.074 29.762 0.048 0.000 1.525 23 H HN 0.301 nan 8.280 nan 0.000 0.578 24 R N 1.749 122.398 120.500 0.249 0.000 2.570 24 R HA 0.073 4.413 4.340 -0.001 0.000 0.277 24 R C 0.124 176.720 176.300 0.493 0.000 1.039 24 R CA 0.605 56.888 56.100 0.305 0.000 1.065 24 R CB 0.475 30.855 30.300 0.133 0.000 0.964 24 R HN 0.503 nan 8.270 nan 0.000 0.428 25 K N 3.360 124.087 120.400 0.546 0.000 2.523 25 K HA 0.409 4.729 4.320 -0.001 0.000 0.257 25 K C -1.625 175.280 176.600 0.508 0.000 0.932 25 K CA -0.702 55.861 56.287 0.460 0.000 0.812 25 K CB 1.284 33.942 32.500 0.263 0.000 1.326 25 K HN 0.446 nan 8.250 nan 0.000 0.433 26 F N -0.315 119.737 119.950 0.169 0.000 2.668 26 F HA 0.455 4.982 4.527 -0.001 0.000 0.309 26 F C -1.354 174.399 175.800 -0.078 0.000 1.117 26 F CA -1.070 56.938 58.000 0.012 0.000 0.951 26 F CB 1.399 40.326 39.000 -0.122 0.000 1.323 26 F HN 0.207 nan 8.300 nan 0.000 0.451 27 Q N 2.540 122.389 119.800 0.082 0.000 2.241 27 Q HA 0.519 4.858 4.340 -0.001 0.000 0.254 27 Q C -0.813 175.092 176.000 -0.159 0.000 0.917 27 Q CA -0.436 55.285 55.803 -0.137 0.000 0.919 27 Q CB 2.527 31.215 28.738 -0.083 0.000 1.237 27 Q HN 0.751 nan 8.270 nan 0.000 0.434 28 I N 3.533 123.779 120.570 -0.539 0.000 2.328 28 I HA 0.194 4.363 4.170 -0.001 0.000 0.287 28 I C 0.049 175.769 176.117 -0.662 0.000 1.012 28 I CA -0.451 60.481 61.300 -0.614 0.000 1.195 28 I CB 0.666 38.041 38.000 -1.042 0.000 1.350 28 I HN 0.303 nan 8.210 nan 0.000 0.464 29 H N 7.018 125.854 119.070 -0.389 0.000 2.517 29 H HA 0.422 4.977 4.556 -0.000 0.000 0.317 29 H C -0.435 174.644 175.328 -0.415 0.000 1.080 29 H CA -0.523 55.314 56.048 -0.351 0.000 1.301 29 H CB 2.080 31.710 29.762 -0.220 0.000 1.425 29 H HN 0.285 nan 8.280 nan 0.000 0.471 30 I N 3.728 123.982 120.570 -0.526 0.000 2.362 30 I HA 0.150 4.320 4.170 -0.001 0.000 0.289 30 I C -0.157 175.709 176.117 -0.418 0.000 0.994 30 I CA -0.636 60.315 61.300 -0.582 0.000 1.158 30 I CB 1.093 38.473 38.000 -1.033 0.000 1.315 30 I HN 0.516 nan 8.210 nan 0.000 0.451 31 N N 5.111 123.703 118.700 -0.180 0.000 2.399 31 N HA 0.643 5.383 4.740 -0.001 0.000 0.280 31 N C -0.933 174.583 175.510 0.010 0.000 1.008 31 N CA -0.396 52.621 53.050 -0.056 0.000 0.894 31 N CB 2.968 41.435 38.487 -0.033 0.000 1.273 31 N HN 0.365 nan 8.380 nan 0.000 0.486 32 V N 1.289 121.253 119.914 0.083 0.000 3.087 32 V HA 0.884 5.004 4.120 -0.001 0.000 0.306 32 V C -1.327 174.883 176.094 0.194 0.000 1.187 32 V CA -0.338 62.050 62.300 0.146 0.000 0.999 32 V CB 2.131 34.053 31.823 0.164 0.000 1.049 32 V HN 0.861 nan 8.190 nan 0.000 0.431 33 S N 4.257 120.108 115.700 0.253 0.000 2.588 33 S HA 0.622 5.092 4.470 -0.001 0.000 0.269 33 S C -1.800 173.003 174.600 0.338 0.000 1.157 33 S CA -0.583 57.769 58.200 0.253 0.000 0.824 33 S CB 1.645 64.929 63.200 0.139 0.000 1.126 33 S HN 1.396 nan 8.310 nan 0.000 0.464 34 Y N 2.226 122.575 120.300 0.081 0.000 2.331 34 Y HA 0.665 5.215 4.550 -0.000 0.000 0.338 34 Y C 0.324 176.136 175.900 -0.147 0.000 0.976 34 Y CA -1.153 56.847 58.100 -0.166 0.000 1.137 34 Y CB 1.103 39.442 38.460 -0.202 0.000 1.172 34 Y HN 0.802 nan 8.280 nan 0.000 0.478 35 I N 3.411 123.518 120.570 -0.771 0.000 3.569 35 I HA 0.601 4.770 4.170 -0.001 0.000 0.334 35 I C 0.635 176.288 176.117 -0.773 0.000 1.570 35 I CA -0.457 60.486 61.300 -0.594 0.000 1.082 35 I CB 0.051 37.879 38.000 -0.286 0.000 1.323 35 I HN 0.673 nan 8.210 nan 0.000 0.489 36 G N 1.117 108.989 108.800 -1.547 0.000 2.508 36 G HA2 0.229 4.189 3.960 -0.001 0.000 0.278 36 G HA3 0.229 4.189 3.960 -0.001 0.000 0.278 36 G C 0.328 174.988 174.900 -0.401 0.000 1.389 36 G CA -0.206 44.359 45.100 -0.892 0.000 1.050 36 G HN 0.417 nan 8.290 nan 0.000 0.522 37 E N -0.471 119.661 120.200 -0.113 0.000 2.152 37 E HA -0.012 4.338 4.350 -0.001 0.000 0.192 37 E C 1.034 177.667 176.600 0.055 0.000 0.983 37 E CA 0.429 56.814 56.400 -0.024 0.000 0.818 37 E CB 0.089 29.790 29.700 0.002 0.000 0.758 37 E HN 0.281 nan 8.360 nan 0.000 0.467 38 R N 0.900 121.508 120.500 0.181 0.000 2.641 38 R HA 0.059 4.398 4.340 -0.001 0.000 0.269 38 R C -1.744 174.685 176.300 0.215 0.000 1.074 38 R CA -1.181 55.031 56.100 0.185 0.000 1.133 38 R CB -0.111 30.288 30.300 0.164 0.000 1.029 38 R HN -0.085 nan 8.270 nan 0.000 0.488 39 P HA -0.145 nan 4.420 nan 0.000 0.219 39 P C -0.891 176.488 177.300 0.131 0.000 1.146 39 P CA 1.274 64.432 63.100 0.097 0.000 0.808 39 P CB 0.167 31.899 31.700 0.054 0.000 0.779 40 N N -4.112 114.656 118.700 0.112 0.000 3.185 40 N HA 0.295 5.035 4.740 -0.001 0.000 0.238 40 N C -0.898 174.468 175.510 -0.240 0.000 1.451 40 N CA -0.876 52.193 53.050 0.032 0.000 0.888 40 N CB 0.513 39.015 38.487 0.025 0.000 1.413 40 N HN -0.217 nan 8.380 nan 0.000 0.511 41 S N -0.045 115.402 115.700 -0.422 0.000 2.686 41 S HA 0.510 4.980 4.470 -0.001 0.000 0.270 41 S C -0.115 174.406 174.600 -0.131 0.000 1.194 41 S CA -0.680 57.229 58.200 -0.486 0.000 0.990 41 S CB 0.409 63.357 63.200 -0.420 0.000 1.029 41 S HN 0.611 nan 8.310 nan 0.000 0.560 42 N N -0.343 118.344 118.700 -0.021 0.000 2.645 42 N HA 0.263 5.003 4.740 -0.001 0.000 0.308 42 N C -0.133 175.430 175.510 0.088 0.000 1.335 42 N CA -0.671 52.436 53.050 0.094 0.000 0.909 42 N CB -0.152 38.492 38.487 0.263 0.000 1.109 42 N HN 0.757 nan 8.380 nan 0.000 0.555 43 M N 1.205 120.874 119.600 0.116 0.000 2.251 43 M HA 0.052 4.532 4.480 -0.001 0.000 0.343 43 M C -1.049 175.252 176.300 0.001 0.000 1.245 43 M CA 0.309 55.630 55.300 0.034 0.000 1.061 43 M CB 0.274 32.864 32.600 -0.016 0.000 1.723 43 M HN 0.077 nan 8.290 nan 0.000 0.449 44 V N 6.992 126.865 119.914 -0.068 0.000 2.628 44 V HA 0.543 4.662 4.120 -0.001 0.000 0.306 44 V C -0.278 175.607 176.094 -0.350 0.000 1.045 44 V CA -0.715 61.480 62.300 -0.174 0.000 0.905 44 V CB 2.018 33.791 31.823 -0.085 0.000 0.997 44 V HN 0.777 nan 8.190 nan 0.000 0.436 45 I N 4.086 124.290 120.570 -0.610 0.000 2.406 45 I HA 0.449 4.619 4.170 -0.001 0.000 0.290 45 I C -0.769 175.035 176.117 -0.522 0.000 0.999 45 I CA -0.781 60.091 61.300 -0.714 0.000 1.124 45 I CB 2.070 39.482 38.000 -0.979 0.000 1.289 45 I HN 0.232 nan 8.210 nan 0.000 0.441 46 V N 5.053 124.799 119.914 -0.280 0.000 2.347 46 V HA 0.245 4.365 4.120 -0.001 0.000 0.280 46 V C -0.353 175.737 176.094 -0.008 0.000 1.021 46 V CA -0.426 61.834 62.300 -0.067 0.000 0.847 46 V CB 1.635 33.538 31.823 0.133 0.000 0.990 46 V HN 0.609 nan 8.190 nan 0.000 0.444 47 D N 4.649 125.091 120.400 0.070 0.000 2.392 47 D HA 0.346 4.986 4.640 -0.001 0.000 0.228 47 D C -0.734 175.695 176.300 0.215 0.000 1.074 47 D CA -0.157 53.929 54.000 0.143 0.000 0.838 47 D CB 1.808 42.711 40.800 0.171 0.000 1.067 47 D HN 0.261 nan 8.370 nan 0.000 0.511 48 V N 5.076 125.133 119.914 0.239 0.000 2.328 48 V HA 0.258 4.377 4.120 -0.001 0.000 0.278 48 V C 0.556 176.799 176.094 0.249 0.000 1.021 48 V CA -0.856 61.602 62.300 0.264 0.000 0.838 48 V CB 1.234 33.253 31.823 0.326 0.000 0.999 48 V HN 0.375 nan 8.190 nan 0.000 0.447 49 K N 4.986 125.506 120.400 0.200 0.000 2.174 49 K HA 0.470 4.789 4.320 -0.001 0.000 0.275 49 K C -0.065 176.591 176.600 0.093 0.000 1.015 49 K CA -0.734 55.493 56.287 -0.100 0.000 0.933 49 K CB 0.729 33.137 32.500 -0.153 0.000 1.025 49 K HN 0.470 nan 8.250 nan 0.000 0.463 50 M N 3.133 122.737 119.600 0.008 0.000 2.242 50 M HA 0.111 4.590 4.480 -0.001 0.000 0.344 50 M C -0.194 176.171 176.300 0.110 0.000 1.140 50 M CA -0.428 54.960 55.300 0.146 0.000 1.160 50 M CB 1.032 33.709 32.600 0.129 0.000 1.491 50 M HN 0.325 nan 8.290 nan 0.000 0.459 51 V N 2.568 122.584 119.914 0.170 0.000 2.715 51 V HA 0.036 4.156 4.120 -0.001 0.000 0.299 51 V C 0.681 176.927 176.094 0.253 0.000 1.054 51 V CA -0.258 62.109 62.300 0.110 0.000 1.077 51 V CB 1.092 32.968 31.823 0.088 0.000 0.972 51 V HN 0.957 nan 8.190 nan 0.000 0.484 52 S N 3.582 119.388 115.700 0.176 0.000 2.593 52 S HA 0.278 4.748 4.470 -0.001 0.000 0.300 52 S C 1.351 176.086 174.600 0.225 0.000 1.267 52 S CA 0.622 58.920 58.200 0.163 0.000 1.065 52 S CB 0.196 63.458 63.200 0.103 0.000 0.807 52 S HN 1.577 nan 8.310 nan 0.000 0.499 53 G N 2.072 110.944 108.800 0.120 0.000 2.234 53 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 53 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 53 G C -0.052 174.784 174.900 -0.107 0.000 0.987 53 G CA -0.090 45.009 45.100 -0.001 0.000 0.625 53 G HN 0.569 nan 8.290 nan 0.000 0.532 54 F N 1.471 121.483 119.950 0.104 0.000 2.421 54 F HA 0.734 5.261 4.527 -0.000 0.000 0.337 54 F C 0.878 176.711 175.800 0.055 0.000 1.105 54 F CA -0.746 57.316 58.000 0.103 0.000 1.049 54 F CB 1.330 40.436 39.000 0.177 0.000 1.139 54 F HN 0.287 nan 8.300 nan 0.000 0.479 55 I N 1.379 122.057 120.570 0.180 0.000 2.785 55 I HA 0.665 4.834 4.170 -0.001 0.000 0.302 55 I C -2.855 173.323 176.117 0.101 0.000 1.069 55 I CA -2.829 58.536 61.300 0.108 0.000 1.045 55 I CB 2.384 40.406 38.000 0.038 0.000 1.236 55 I HN 0.216 nan 8.210 nan 0.000 0.429 56 P HA 0.084 nan 4.420 nan 0.000 0.275 56 P C -0.366 176.964 177.300 0.050 0.000 1.227 56 P CA -0.153 63.008 63.100 0.103 0.000 0.781 56 P CB 1.592 33.330 31.700 0.063 0.000 0.906 57 V N 5.581 125.532 119.914 0.061 0.000 2.352 57 V HA 0.004 4.123 4.120 -0.001 0.000 0.253 57 V C 1.976 178.079 176.094 0.016 0.000 1.083 57 V CA 0.192 62.507 62.300 0.026 0.000 0.993 57 V CB -0.559 31.279 31.823 0.026 0.000 1.111 57 V HN 0.600 nan 8.190 nan 0.000 0.490 58 K N 4.821 125.215 120.400 -0.009 0.000 2.071 58 K HA -0.240 4.079 4.320 -0.001 0.000 0.217 58 K C -0.517 176.068 176.600 -0.026 0.000 1.054 58 K CA 2.192 58.462 56.287 -0.027 0.000 0.937 58 K CB -1.051 31.432 32.500 -0.028 0.000 0.719 58 K HN 0.529 nan 8.250 nan 0.000 0.454 59 P HA -0.211 nan 4.420 nan 0.000 0.216 59 P C 1.526 178.826 177.300 -0.001 0.000 1.153 59 P CA 1.993 65.087 63.100 -0.010 0.000 0.858 59 P CB -0.037 31.660 31.700 -0.005 0.000 0.789 60 S N -1.636 114.075 115.700 0.019 0.000 2.402 60 S HA -0.092 4.378 4.470 -0.001 0.000 0.229 60 S C 1.946 176.575 174.600 0.049 0.000 1.021 60 S CA 1.186 59.415 58.200 0.049 0.000 0.974 60 S CB -1.527 61.722 63.200 0.082 0.000 0.800 60 S HN -0.051 nan 8.310 nan 0.000 0.484 61 V N 1.952 121.858 119.914 -0.013 0.000 2.323 61 V HA -0.052 4.068 4.120 -0.001 0.000 0.244 61 V C 2.821 178.856 176.094 -0.100 0.000 1.041 61 V CA 1.712 63.932 62.300 -0.133 0.000 1.025 61 V CB -0.598 31.072 31.823 -0.257 0.000 0.656 61 V HN 0.459 nan 8.190 nan 0.000 0.451 62 K N 0.735 121.092 120.400 -0.071 0.000 2.097 62 K HA -0.198 4.122 4.320 -0.001 0.000 0.206 62 K C 2.105 178.677 176.600 -0.047 0.000 1.049 62 K CA 1.575 57.825 56.287 -0.062 0.000 0.933 62 K CB -0.186 32.284 32.500 -0.050 0.000 0.717 62 K HN 0.607 nan 8.250 nan 0.000 0.442 63 K N 0.861 121.245 120.400 -0.026 0.000 2.515 63 K HA -0.076 4.244 4.320 -0.001 0.000 0.196 63 K C 1.684 178.274 176.600 -0.016 0.000 1.038 63 K CA 0.772 57.050 56.287 -0.014 0.000 0.967 63 K CB -0.120 32.382 32.500 0.003 0.000 0.780 63 K HN 0.086 nan 8.250 nan 0.000 0.483 64 L N 1.062 122.267 121.223 -0.030 0.000 2.217 64 L HA -0.110 4.230 4.340 -0.001 0.000 0.211 64 L C 2.307 179.128 176.870 -0.081 0.000 1.107 64 L CA 1.088 55.897 54.840 -0.051 0.000 0.783 64 L CB -0.348 41.657 42.059 -0.090 0.000 0.919 64 L HN 0.330 nan 8.230 nan 0.000 0.442 65 Q N -0.257 119.498 119.800 -0.076 0.000 2.364 65 Q HA -0.185 4.155 4.340 -0.001 0.000 0.207 65 Q C 1.314 177.281 176.000 -0.056 0.000 0.970 65 Q CA 0.912 56.670 55.803 -0.075 0.000 0.888 65 Q CB -0.034 28.660 28.738 -0.074 0.000 0.951 65 Q HN 0.471 nan 8.270 nan 0.000 0.469 66 D N 0.907 121.282 120.400 -0.041 0.000 2.219 66 D HA -0.082 4.558 4.640 -0.001 0.000 0.205 66 D C 0.205 176.490 176.300 -0.026 0.000 0.970 66 D CA 0.808 54.791 54.000 -0.028 0.000 0.851 66 D CB 0.020 40.810 40.800 -0.016 0.000 0.943 66 D HN 0.316 nan 8.370 nan 0.000 0.488 67 Q N 0.332 120.112 119.800 -0.032 0.000 2.332 67 Q HA 0.117 4.456 4.340 -0.001 0.000 0.263 67 Q C 1.420 177.398 176.000 -0.036 0.000 0.979 67 Q CA -0.114 55.672 55.803 -0.028 0.000 0.885 67 Q CB 1.232 29.948 28.738 -0.036 0.000 1.218 67 Q HN 0.079 nan 8.270 nan 0.000 0.405 68 S N 1.521 117.207 115.700 -0.023 0.000 2.423 68 S HA -0.148 4.322 4.470 -0.001 0.000 0.231 68 S C 1.229 175.812 174.600 -0.029 0.000 1.014 68 S CA 1.232 59.417 58.200 -0.024 0.000 0.965 68 S CB 0.024 63.216 63.200 -0.013 0.000 0.785 68 S HN 0.646 nan 8.310 nan 0.000 0.495 69 N N 0.877 119.559 118.700 -0.030 0.000 2.398 69 N HA 0.254 4.993 4.740 -0.001 0.000 0.188 69 N C -0.494 174.975 175.510 -0.068 0.000 1.122 69 N CA 0.070 53.100 53.050 -0.033 0.000 0.866 69 N CB -0.162 38.317 38.487 -0.013 0.000 0.970 69 N HN 0.524 nan 8.380 nan 0.000 0.462 70 I N 1.036 121.553 120.570 -0.089 0.000 2.437 70 I HA 0.106 4.276 4.170 -0.001 0.000 0.279 70 I C 1.151 177.216 176.117 -0.087 0.000 1.028 70 I CA -0.374 60.852 61.300 -0.123 0.000 1.142 70 I CB 1.685 39.565 38.000 -0.199 0.000 1.266 70 I HN 0.116 nan 8.210 nan 0.000 0.461 71 Q N 6.982 126.745 119.800 -0.062 0.000 2.030 71 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 71 Q C 0.464 176.401 176.000 -0.104 0.000 0.986 71 Q CA 1.624 57.383 55.803 -0.074 0.000 0.843 71 Q CB 0.443 29.139 28.738 -0.071 0.000 0.904 71 Q HN 0.748 nan 8.270 nan 0.000 0.420 72 R N -1.658 118.784 120.500 -0.096 0.000 2.741 72 R HA 0.426 4.766 4.340 -0.001 0.000 0.274 72 R C -1.518 174.757 176.300 -0.041 0.000 1.029 72 R CA -0.356 55.664 56.100 -0.132 0.000 0.880 72 R CB 0.968 31.110 30.300 -0.262 0.000 1.264 72 R HN 0.017 nan 8.270 nan 0.000 0.465 73 T N -1.638 112.877 114.554 -0.065 0.000 2.900 73 T HA 0.567 4.916 4.350 -0.001 0.000 0.295 73 T C -0.771 173.914 174.700 -0.025 0.000 1.044 73 T CA -0.917 61.170 62.100 -0.022 0.000 0.995 73 T CB 2.154 70.958 68.868 -0.107 0.000 1.072 73 T HN 0.611 nan 8.240 nan 0.000 0.473 74 E N 1.022 121.240 120.200 0.031 0.000 2.248 74 E HA 0.574 4.924 4.350 -0.001 0.000 0.267 74 E C -1.292 175.306 176.600 -0.004 0.000 0.877 74 E CA -1.110 55.304 56.400 0.022 0.000 0.759 74 E CB 2.659 32.420 29.700 0.102 0.000 1.182 74 E HN 0.481 nan 8.360 nan 0.000 0.418 75 V N 4.098 124.004 119.914 -0.014 0.000 2.304 75 V HA 0.258 4.377 4.120 -0.001 0.000 0.278 75 V C -0.204 175.904 176.094 0.024 0.000 1.018 75 V CA -0.804 61.490 62.300 -0.011 0.000 0.814 75 V CB 0.586 32.388 31.823 -0.035 0.000 1.021 75 V HN 0.581 nan 8.190 nan 0.000 0.440 76 N N 1.565 120.301 118.700 0.061 0.000 2.717 76 N HA 0.282 5.021 4.740 -0.001 0.000 0.314 76 N C 0.416 175.983 175.510 0.095 0.000 1.324 76 N CA -0.503 52.591 53.050 0.074 0.000 0.902 76 N CB 0.472 39.009 38.487 0.084 0.000 1.126 76 N HN 0.478 nan 8.380 nan 0.000 0.579 77 T N 1.488 116.105 114.554 0.106 0.000 2.751 77 T HA 0.014 4.364 4.350 -0.001 0.000 0.290 77 T C 0.616 175.404 174.700 0.146 0.000 0.919 77 T CA -0.033 62.130 62.100 0.104 0.000 1.136 77 T CB -1.424 67.497 68.868 0.088 0.000 0.875 77 T HN 0.622 nan 8.240 nan 0.000 0.532 78 N N 3.334 122.079 118.700 0.077 0.000 2.693 78 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 78 N C -0.888 174.528 175.510 -0.157 0.000 1.119 78 N CA 0.804 53.852 53.050 -0.003 0.000 0.717 78 N CB -1.934 36.536 38.487 -0.028 0.000 1.071 78 N HN 0.738 nan 8.380 nan 0.000 0.555 79 H N -0.790 118.324 119.070 0.074 0.000 2.865 79 H HA 0.472 5.028 4.556 -0.001 0.000 0.362 79 H C -0.826 174.525 175.328 0.039 0.000 1.114 79 H CA -0.583 55.510 56.048 0.074 0.000 1.208 79 H CB 2.408 32.206 29.762 0.060 0.000 1.727 79 H HN -0.049 nan 8.280 nan 0.000 0.534 80 V N 5.037 125.041 119.914 0.149 0.000 2.448 80 V HA 0.323 4.443 4.120 -0.001 0.000 0.295 80 V C -0.050 176.057 176.094 0.022 0.000 1.025 80 V CA -0.602 61.693 62.300 -0.007 0.000 0.859 80 V CB 1.905 33.592 31.823 -0.227 0.000 0.988 80 V HN 0.449 nan 8.190 nan 0.000 0.431 81 L N 6.029 127.252 121.223 -0.001 0.000 2.322 81 L HA 0.643 4.983 4.340 -0.001 0.000 0.281 81 L C -1.049 175.799 176.870 -0.036 0.000 1.014 81 L CA -0.563 54.264 54.840 -0.020 0.000 0.815 81 L CB 1.868 43.942 42.059 0.024 0.000 1.247 81 L HN 0.469 nan 8.230 nan 0.000 0.421 82 I N 2.945 123.442 120.570 -0.122 0.000 2.410 82 I HA 0.266 4.436 4.170 -0.001 0.000 0.286 82 I C -0.869 175.117 176.117 -0.218 0.000 1.009 82 I CA -0.209 61.015 61.300 -0.125 0.000 1.111 82 I CB 1.198 39.083 38.000 -0.193 0.000 1.262 82 I HN 0.240 nan 8.210 nan 0.000 0.443 83 Y N 6.637 126.823 120.300 -0.191 0.000 2.477 83 Y HA 0.499 5.049 4.550 -0.001 0.000 0.349 83 Y C 0.213 176.001 175.900 -0.186 0.000 0.977 83 Y CA -0.479 57.511 58.100 -0.183 0.000 1.214 83 Y CB 0.464 38.821 38.460 -0.172 0.000 1.124 83 Y HN 0.370 nan 8.280 nan 0.000 0.521 84 I N 3.459 123.971 120.570 -0.095 0.000 2.336 84 I HA 0.171 4.341 4.170 -0.001 0.000 0.292 84 I C 1.164 177.260 176.117 -0.035 0.000 0.991 84 I CA -0.541 60.709 61.300 -0.084 0.000 1.227 84 I CB 1.544 39.492 38.000 -0.087 0.000 1.366 84 I HN 0.584 nan 8.210 nan 0.000 0.466 85 E N 5.080 125.266 120.200 -0.023 0.000 2.058 85 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 85 E C 0.218 176.824 176.600 0.010 0.000 0.997 85 E CA 1.471 57.867 56.400 -0.006 0.000 0.801 85 E CB 0.083 29.777 29.700 -0.009 0.000 0.746 85 E HN 0.694 nan 8.360 nan 0.000 0.450 86 K N -1.493 118.918 120.400 0.019 0.000 2.597 86 K HA 0.520 4.839 4.320 -0.001 0.000 0.282 86 K C -1.327 175.311 176.600 0.065 0.000 0.975 86 K CA -0.605 55.701 56.287 0.032 0.000 0.867 86 K CB 1.090 33.604 32.500 0.023 0.000 1.465 86 K HN -0.101 nan 8.250 nan 0.000 0.417 87 L N 1.752 123.027 121.223 0.087 0.000 2.431 87 L HA 0.558 4.898 4.340 -0.001 0.000 0.266 87 L C -0.359 176.614 176.870 0.172 0.000 0.978 87 L CA -0.614 54.321 54.840 0.159 0.000 0.822 87 L CB 2.636 44.866 42.059 0.286 0.000 1.310 87 L HN 1.121 nan 8.230 nan 0.000 0.409 88 T N -2.948 111.709 114.554 0.172 0.000 2.678 88 T HA 0.237 4.587 4.350 -0.001 0.000 0.260 88 T C 0.759 175.549 174.700 0.150 0.000 0.932 88 T CA -0.627 61.577 62.100 0.173 0.000 1.043 88 T CB 0.893 69.824 68.868 0.105 0.000 1.413 88 T HN 0.678 nan 8.240 nan 0.000 0.568 89 N N -0.207 118.544 118.700 0.085 0.000 2.521 89 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 89 N C -0.147 175.394 175.510 0.051 0.000 1.146 89 N CA -0.060 53.014 53.050 0.040 0.000 0.893 89 N CB -0.067 38.416 38.487 -0.005 0.000 0.975 89 N HN 0.369 nan 8.380 nan 0.000 0.451 90 Q N 1.656 121.496 119.800 0.066 0.000 2.304 90 Q HA 0.219 4.559 4.340 -0.001 0.000 0.260 90 Q C -0.391 175.657 176.000 0.080 0.000 0.965 90 Q CA 0.215 56.054 55.803 0.061 0.000 0.898 90 Q CB 1.126 29.898 28.738 0.057 0.000 1.196 90 Q HN 0.068 nan 8.270 nan 0.000 0.402 91 T N 3.068 117.664 114.554 0.069 0.000 2.940 91 T HA 0.205 4.555 4.350 -0.001 0.000 0.309 91 T C 0.018 174.776 174.700 0.097 0.000 1.056 91 T CA 0.084 62.232 62.100 0.080 0.000 1.137 91 T CB 0.195 69.097 68.868 0.057 0.000 0.976 91 T HN 0.487 nan 8.240 nan 0.000 0.547 92 M N 2.850 122.526 119.600 0.127 0.000 2.190 92 M HA 0.556 5.036 4.480 -0.001 0.000 0.312 92 M C -0.387 176.022 176.300 0.181 0.000 0.990 92 M CA -0.543 54.856 55.300 0.165 0.000 0.927 92 M CB 1.093 33.816 32.600 0.205 0.000 1.571 92 M HN 0.733 nan 8.290 nan 0.000 0.427 93 G N 5.826 114.726 108.800 0.167 0.000 2.605 93 G HA2 0.607 4.567 3.960 -0.001 0.000 0.304 93 G HA3 0.607 4.567 3.960 -0.001 0.000 0.304 93 G C -1.353 173.659 174.900 0.186 0.000 1.333 93 G CA -0.460 44.706 45.100 0.110 0.000 0.973 93 G HN 0.771 nan 8.290 nan 0.000 0.507 94 F N 1.342 121.326 119.950 0.056 0.000 2.654 94 F HA 0.902 5.428 4.527 -0.001 0.000 0.334 94 F C -0.003 175.781 175.800 -0.027 0.000 1.078 94 F CA -1.257 56.763 58.000 0.034 0.000 0.986 94 F CB 2.092 41.117 39.000 0.042 0.000 1.362 94 F HN 0.586 nan 8.300 nan 0.000 0.498 95 S N 0.488 116.239 115.700 0.085 0.000 2.615 95 S HA 0.851 5.321 4.470 -0.001 0.000 0.269 95 S C -1.460 173.178 174.600 0.064 0.000 1.161 95 S CA -0.786 57.274 58.200 -0.233 0.000 0.817 95 S CB 1.942 64.641 63.200 -0.835 0.000 1.131 95 S HN 1.514 nan 8.310 nan 0.000 0.467 96 F N -1.274 118.572 119.950 -0.173 0.000 2.686 96 F HA 0.961 5.488 4.527 -0.001 0.000 0.311 96 F C -0.592 175.108 175.800 -0.166 0.000 1.128 96 F CA -1.051 56.883 58.000 -0.110 0.000 0.946 96 F CB 0.884 39.861 39.000 -0.038 0.000 1.336 96 F HN 0.938 nan 8.300 nan 0.000 0.457 97 A N 1.183 124.032 122.820 0.048 0.000 2.282 97 A HA 0.895 5.214 4.320 -0.001 0.000 0.319 97 A C -0.699 176.863 177.584 -0.037 0.000 1.121 97 A CA -0.263 51.717 52.037 -0.095 0.000 0.836 97 A CB 1.276 20.256 19.000 -0.034 0.000 1.146 97 A HN 1.813 nan 8.150 nan 0.000 0.494 98 V N -0.561 119.206 119.914 -0.246 0.000 2.876 98 V HA 0.850 4.970 4.120 -0.001 0.000 0.312 98 V C -0.785 175.285 176.094 -0.040 0.000 1.085 98 V CA -0.706 61.495 62.300 -0.165 0.000 0.945 98 V CB 1.447 33.056 31.823 -0.358 0.000 1.017 98 V HN 1.120 nan 8.190 nan 0.000 0.428 99 E N 2.050 122.325 120.200 0.125 0.000 2.312 99 E HA 0.499 4.849 4.350 -0.001 0.000 0.267 99 E C -0.837 175.824 176.600 0.101 0.000 0.894 99 E CA -0.979 55.532 56.400 0.185 0.000 0.773 99 E CB 2.473 32.203 29.700 0.049 0.000 1.241 99 E HN 0.786 nan 8.360 nan 0.000 0.432 100 Q N 1.611 121.362 119.800 -0.081 0.000 2.281 100 Q HA -0.001 4.339 4.340 -0.001 0.000 0.267 100 Q C -0.450 175.394 176.000 -0.260 0.000 1.053 100 Q CA 0.292 55.754 55.803 -0.569 0.000 0.905 100 Q CB 0.863 29.245 28.738 -0.593 0.000 1.195 100 Q HN 0.712 nan 8.270 nan 0.000 0.398 101 D N 3.697 123.948 120.400 -0.248 0.000 2.269 101 D HA 0.129 4.768 4.640 -0.001 0.000 0.220 101 D C -0.234 176.011 176.300 -0.091 0.000 0.962 101 D CA 0.681 54.591 54.000 -0.150 0.000 0.884 101 D CB 0.488 41.227 40.800 -0.101 0.000 1.023 101 D HN 0.570 nan 8.370 nan 0.000 0.484 102 I N 0.942 121.445 120.570 -0.112 0.000 2.478 102 I HA 0.319 4.488 4.170 -0.001 0.000 0.287 102 I C -2.462 173.598 176.117 -0.094 0.000 1.042 102 I CA -2.344 58.916 61.300 -0.066 0.000 1.067 102 I CB 2.368 40.348 38.000 -0.033 0.000 1.233 102 I HN -0.181 nan 8.210 nan 0.000 0.431 103 P HA 0.163 nan 4.420 nan 0.000 0.271 103 P C -1.017 176.278 177.300 -0.010 0.000 1.220 103 P CA -0.072 62.995 63.100 -0.054 0.000 0.768 103 P CB 0.784 32.466 31.700 -0.030 0.000 0.848 104 V N 4.127 124.056 119.914 0.025 0.000 2.623 104 V HA 0.298 4.418 4.120 -0.001 0.000 0.304 104 V C 0.151 176.293 176.094 0.079 0.000 1.054 104 V CA -0.805 61.526 62.300 0.053 0.000 0.882 104 V CB 1.938 33.802 31.823 0.069 0.000 1.002 104 V HN 0.492 nan 8.190 nan 0.000 0.424 105 K N 2.715 123.151 120.400 0.059 0.000 2.090 105 K HA 0.545 4.864 4.320 -0.001 0.000 0.249 105 K C 0.034 176.668 176.600 0.056 0.000 0.995 105 K CA -0.750 55.574 56.287 0.061 0.000 0.914 105 K CB 0.491 33.017 32.500 0.043 0.000 1.057 105 K HN 0.512 nan 8.250 nan 0.000 0.462 106 N N 0.399 119.131 118.700 0.053 0.000 2.740 106 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 106 N C -0.781 174.752 175.510 0.038 0.000 1.062 106 N CA 0.530 53.603 53.050 0.038 0.000 0.704 106 N CB -1.396 37.107 38.487 0.027 0.000 0.968 106 N HN 0.581 nan 8.380 nan 0.000 0.547 107 L N 0.349 121.606 121.223 0.056 0.000 2.584 107 L HA -0.031 4.309 4.340 -0.001 0.000 0.272 107 L C 1.264 178.134 176.870 -0.000 0.000 1.195 107 L CA 0.906 55.778 54.840 0.053 0.000 0.920 107 L CB 0.198 42.316 42.059 0.098 0.000 1.173 107 L HN -0.033 nan 8.230 nan 0.000 0.489 108 K N 4.439 124.831 120.400 -0.013 0.000 2.087 108 K HA 0.417 4.736 4.320 -0.001 0.000 0.255 108 K C -2.190 174.348 176.600 -0.103 0.000 0.988 108 K CA -1.679 54.580 56.287 -0.046 0.000 0.915 108 K CB 0.699 33.181 32.500 -0.030 0.000 1.043 108 K HN 0.282 nan 8.250 nan 0.000 0.457 109 P HA 0.065 nan 4.420 nan 0.000 0.272 109 P C -1.460 175.693 177.300 -0.245 0.000 1.223 109 P CA -0.209 62.752 63.100 -0.230 0.000 0.784 109 P CB 0.873 32.476 31.700 -0.161 0.000 0.923 110 A N 3.133 125.687 122.820 -0.445 0.000 2.337 110 A HA 0.706 5.025 4.320 -0.001 0.000 0.329 110 A C -2.513 174.985 177.584 -0.144 0.000 1.146 110 A CA -1.826 50.030 52.037 -0.301 0.000 0.800 110 A CB 0.765 19.555 19.000 -0.350 0.000 1.220 110 A HN 0.371 nan 8.150 nan 0.000 0.472 111 P HA 0.441 nan 4.420 nan 0.000 0.281 111 P C -0.915 176.520 177.300 0.225 0.000 1.249 111 P CA -0.244 62.930 63.100 0.123 0.000 0.810 111 P CB 1.530 33.289 31.700 0.097 0.000 1.008 112 V N 2.792 122.835 119.914 0.215 0.000 2.577 112 V HA 0.402 4.522 4.120 -0.001 0.000 0.303 112 V C 0.101 176.291 176.094 0.161 0.000 1.042 112 V CA -0.497 61.922 62.300 0.197 0.000 0.872 112 V CB 1.810 33.727 31.823 0.157 0.000 0.998 112 V HN 0.551 nan 8.190 nan 0.000 0.423 113 K N 3.397 123.894 120.400 0.162 0.000 2.345 113 K HA 0.795 5.115 4.320 -0.001 0.000 0.255 113 K C -1.789 174.902 176.600 0.151 0.000 0.934 113 K CA -0.532 55.859 56.287 0.174 0.000 0.801 113 K CB 2.367 34.965 32.500 0.164 0.000 1.137 113 K HN 0.490 nan 8.250 nan 0.000 0.424 114 V N 6.356 126.330 119.914 0.100 0.000 2.540 114 V HA 0.686 4.806 4.120 -0.001 0.000 0.302 114 V C -1.866 174.134 176.094 -0.157 0.000 1.035 114 V CA -0.276 61.943 62.300 -0.135 0.000 0.873 114 V CB 1.031 32.677 31.823 -0.294 0.000 0.992 114 V HN 0.811 nan 8.190 nan 0.000 0.428 115 Y N 2.822 122.907 120.300 -0.358 0.000 2.592 115 Y HA 0.561 5.111 4.550 -0.001 0.000 0.334 115 Y C -0.891 174.966 175.900 -0.071 0.000 1.136 115 Y CA -1.381 56.612 58.100 -0.179 0.000 1.042 115 Y CB 1.155 39.629 38.460 0.023 0.000 1.325 115 Y HN 0.600 nan 8.280 nan 0.000 0.457 116 D N 1.869 122.454 120.400 0.308 0.000 2.383 116 D HA -0.043 4.596 4.640 -0.001 0.000 0.252 116 D C 0.432 176.863 176.300 0.219 0.000 1.166 116 D CA 0.230 54.386 54.000 0.260 0.000 0.879 116 D CB 0.709 41.717 40.800 0.346 0.000 1.164 116 D HN 0.838 nan 8.370 nan 0.000 0.462 117 Y N 4.591 124.851 120.300 -0.067 0.000 2.207 117 Y HA -0.298 4.251 4.550 -0.001 0.000 0.287 117 Y C 0.866 176.685 175.900 -0.135 0.000 1.156 117 Y CA 1.739 59.752 58.100 -0.146 0.000 1.182 117 Y CB -0.011 38.236 38.460 -0.355 0.000 0.979 117 Y HN 0.521 nan 8.280 nan 0.000 0.521 118 Y N -0.885 119.523 120.300 0.181 0.000 2.476 118 Y HA 0.137 4.686 4.550 -0.001 0.000 0.283 118 Y C 0.674 176.614 175.900 0.068 0.000 1.109 118 Y CA 0.657 58.816 58.100 0.098 0.000 1.246 118 Y CB 0.261 38.814 38.460 0.155 0.000 1.068 118 Y HN -0.005 nan 8.280 nan 0.000 0.552 119 E N 0.367 120.715 120.200 0.248 0.000 2.546 119 E HA 0.145 4.495 4.350 -0.001 0.000 0.227 119 E C 0.750 177.492 176.600 0.238 0.000 1.009 119 E CA -0.053 56.471 56.400 0.207 0.000 0.813 119 E CB 0.104 29.924 29.700 0.200 0.000 1.269 119 E HN 0.279 nan 8.360 nan 0.000 0.432 120 T N 0.014 114.663 114.554 0.158 0.000 2.962 120 T HA -0.118 4.232 4.350 -0.001 0.000 0.270 120 T C 0.984 175.805 174.700 0.202 0.000 1.088 120 T CA 0.927 63.100 62.100 0.121 0.000 1.127 120 T CB -0.049 68.754 68.868 -0.109 0.000 0.883 120 T HN 0.188 nan 8.240 nan 0.000 0.493 121 D N 1.766 122.298 120.400 0.220 0.000 2.310 121 D HA 0.012 4.652 4.640 -0.001 0.000 0.212 121 D C 0.650 177.206 176.300 0.428 0.000 0.965 121 D CA 0.714 54.895 54.000 0.302 0.000 0.879 121 D CB -0.087 40.824 40.800 0.183 0.000 0.921 121 D HN 0.647 nan 8.370 nan 0.000 0.510 122 E N 0.145 120.594 120.200 0.415 0.000 2.046 122 E HA 0.379 4.729 4.350 -0.001 0.000 0.279 122 E C -0.421 176.595 176.600 0.693 0.000 0.989 122 E CA -0.370 56.287 56.400 0.427 0.000 0.798 122 E CB 0.574 30.501 29.700 0.379 0.000 1.086 122 E HN 0.076 nan 8.360 nan 0.000 0.399 123 F N 0.656 120.858 119.950 0.421 0.000 2.817 123 F HA 0.809 5.336 4.527 0.000 0.000 0.317 123 F C -1.821 174.155 175.800 0.293 0.000 1.168 123 F CA -1.215 56.996 58.000 0.353 0.000 0.911 123 F CB 1.050 40.159 39.000 0.182 0.000 1.337 123 F HN 0.258 nan 8.300 nan 0.000 0.464 124 A N 1.496 124.495 122.820 0.298 0.000 2.520 124 A HA 0.820 5.139 4.320 -0.001 0.000 0.298 124 A C -1.808 175.939 177.584 0.272 0.000 1.051 124 A CA -0.662 51.476 52.037 0.168 0.000 0.690 124 A CB 1.379 20.483 19.000 0.174 0.000 1.281 124 A HN 0.824 nan 8.150 nan 0.000 0.402 125 I N 1.790 122.500 120.570 0.233 0.000 2.498 125 I HA 0.520 4.689 4.170 -0.001 0.000 0.290 125 I C -0.660 175.538 176.117 0.135 0.000 1.032 125 I CA -0.520 60.903 61.300 0.206 0.000 1.073 125 I CB 2.116 40.255 38.000 0.232 0.000 1.251 125 I HN 0.616 nan 8.210 nan 0.000 0.426 126 E N 4.636 124.909 120.200 0.121 0.000 2.433 126 E HA 0.560 4.909 4.350 -0.001 0.000 0.273 126 E C -1.248 175.423 176.600 0.117 0.000 0.950 126 E CA -0.748 55.710 56.400 0.098 0.000 0.796 126 E CB 2.600 32.348 29.700 0.081 0.000 1.330 126 E HN 0.496 nan 8.360 nan 0.000 0.455 127 E N 0.191 120.449 120.200 0.097 0.000 2.281 127 E HA 0.562 4.912 4.350 -0.001 0.000 0.262 127 E C -1.096 175.587 176.600 0.139 0.000 0.933 127 E CA -0.884 55.570 56.400 0.090 0.000 0.809 127 E CB 2.169 31.874 29.700 0.008 0.000 1.242 127 E HN 0.433 nan 8.360 nan 0.000 0.418 128 Y N -1.854 118.425 120.300 -0.036 0.000 2.609 128 Y HA 0.655 5.205 4.550 -0.000 0.000 0.336 128 Y C -1.247 174.596 175.900 -0.095 0.000 1.129 128 Y CA -1.008 57.049 58.100 -0.072 0.000 1.040 128 Y CB 1.218 39.638 38.460 -0.067 0.000 1.310 128 Y HN 0.453 nan 8.280 nan 0.000 0.460 129 S N 1.218 116.791 115.700 -0.213 0.000 2.595 129 S HA 0.904 5.374 4.470 -0.001 0.000 0.281 129 S C -0.574 173.772 174.600 -0.422 0.000 1.117 129 S CA -0.680 57.309 58.200 -0.352 0.000 0.873 129 S CB 1.505 64.554 63.200 -0.252 0.000 1.108 129 S HN 1.448 nan 8.310 nan 0.000 0.477 130 A N 1.510 123.993 122.820 -0.562 0.000 2.531 130 A HA 0.460 4.779 4.320 -0.001 0.000 0.236 130 A C -1.780 175.167 177.584 -1.061 0.000 1.062 130 A CA -1.163 50.220 52.037 -1.090 0.000 0.760 130 A CB -0.854 17.723 19.000 -0.705 0.000 0.995 130 A HN 0.692 nan 8.150 nan 0.000 0.501 131 P HA 0.015 nan 4.420 nan 0.000 0.249 131 P C -0.613 175.984 177.300 -1.172 0.000 1.227 131 P CA 1.061 63.400 63.100 -1.268 0.000 0.753 131 P CB -0.293 30.600 31.700 -1.345 0.000 0.966 132 F N 0.000 119.766 119.950 -0.307 0.000 2.286 132 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 132 F CA 0.000 57.908 58.000 -0.154 0.000 1.383 132 F CB 0.000 38.961 39.000 -0.065 0.000 1.145 132 F HN 0.000 nan 8.300 nan 0.000 0.574