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 2egi_1_E DATA FIRST_RESID 2 DATA SEQUENCE PFIYRRRVQF YETDAQGIVH HSNYFRYFEE ARGEFLRSKG FPYSKMRDMG DATA SEQUENCE LEVVLLNAYC EYKKPLFYDD VFEVHLNLEE LSRFTFTFSY IVFKEDIAVA DATA SEQUENCE KANTKHCMVK NGKIVSIPKE VLEVL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.353 177.300 0.088 0.000 1.155 2 P CA 0.000 63.153 63.100 0.088 0.000 0.800 2 P CB 0.000 31.752 31.700 0.086 0.000 0.726 3 F N 2.936 122.874 119.950 -0.020 0.000 2.438 3 F HA 0.671 5.198 4.527 0.000 0.000 0.356 3 F C 0.223 176.011 175.800 -0.020 0.000 1.099 3 F CA -0.424 57.589 58.000 0.023 0.000 1.185 3 F CB 0.544 39.605 39.000 0.102 0.000 1.115 3 F HN 0.389 nan 8.300 nan 0.000 0.526 4 I N 7.145 127.293 120.570 -0.703 0.000 2.377 4 I HA 0.161 4.331 4.170 0.000 0.000 0.293 4 I C -1.350 174.474 176.117 -0.489 0.000 0.987 4 I CA -0.953 60.033 61.300 -0.523 0.000 1.185 4 I CB 1.369 39.039 38.000 -0.549 0.000 1.341 4 I HN 0.526 nan 8.210 nan 0.000 0.455 5 Y N 6.257 126.452 120.300 -0.175 0.000 2.328 5 Y HA 0.613 5.163 4.550 -0.000 0.000 0.333 5 Y C 0.076 175.914 175.900 -0.103 0.000 0.958 5 Y CA -0.793 57.278 58.100 -0.049 0.000 1.167 5 Y CB 0.779 39.359 38.460 0.200 0.000 1.151 5 Y HN 0.633 nan 8.280 nan 0.000 0.470 6 R N 4.051 124.217 120.500 -0.557 0.000 2.308 6 R HA 0.858 5.198 4.340 0.000 0.000 0.305 6 R C -1.061 174.656 176.300 -0.972 0.000 1.053 6 R CA -0.637 55.101 56.100 -0.603 0.000 0.957 6 R CB 0.960 31.040 30.300 -0.367 0.000 1.022 6 R HN 0.792 nan 8.270 nan 0.000 0.461 7 R N 0.449 120.335 120.500 -1.024 0.000 2.629 7 R HA 0.477 4.817 4.340 0.000 0.000 0.266 7 R C -1.465 174.235 176.300 -1.000 0.000 1.051 7 R CA -0.721 54.714 56.100 -1.108 0.000 0.895 7 R CB 1.538 30.997 30.300 -1.400 0.000 1.246 7 R HN 0.798 nan 8.270 nan 0.000 0.459 8 R N 2.609 122.794 120.500 -0.524 0.000 2.494 8 R HA 0.553 4.893 4.340 0.000 0.000 0.305 8 R C -0.956 175.317 176.300 -0.044 0.000 0.959 8 R CA -0.840 55.124 56.100 -0.226 0.000 0.864 8 R CB 1.833 32.047 30.300 -0.145 0.000 1.159 8 R HN 0.513 nan 8.270 nan 0.000 0.446 9 V N 4.685 124.668 119.914 0.116 0.000 2.508 9 V HA 0.201 4.321 4.120 0.000 0.000 0.281 9 V C -0.589 175.589 176.094 0.138 0.000 1.041 9 V CA -0.131 62.259 62.300 0.151 0.000 1.016 9 V CB 1.367 33.278 31.823 0.145 0.000 0.984 9 V HN 0.742 nan 8.190 nan 0.000 0.478 10 Q N 4.306 124.133 119.800 0.045 0.000 2.259 10 Q HA 0.242 4.582 4.340 0.000 0.000 0.246 10 Q C 0.471 176.478 176.000 0.011 0.000 0.920 10 Q CA -0.343 55.465 55.803 0.009 0.000 0.895 10 Q CB 1.344 29.865 28.738 -0.362 0.000 1.220 10 Q HN 0.952 nan 8.270 nan 0.000 0.439 11 F N 2.302 122.240 119.950 -0.021 0.000 2.091 11 F HA -0.329 4.198 4.527 0.000 0.000 0.299 11 F C 1.928 177.650 175.800 -0.131 0.000 1.103 11 F CA 2.122 59.963 58.000 -0.265 0.000 1.228 11 F CB -0.249 38.434 39.000 -0.529 0.000 0.984 11 F HN 0.741 nan 8.300 nan 0.000 0.477 12 Y N -0.734 119.601 120.300 0.060 0.000 2.574 12 Y HA 0.013 4.563 4.550 0.000 0.000 0.294 12 Y C 1.597 177.453 175.900 -0.074 0.000 1.142 12 Y CA 0.946 59.033 58.100 -0.023 0.000 1.314 12 Y CB -1.406 37.083 38.460 0.048 0.000 0.991 12 Y HN 0.198 nan 8.280 nan 0.000 0.555 13 E N 1.074 121.064 120.200 -0.349 0.000 2.489 13 E HA 0.032 4.382 4.350 0.000 0.000 0.193 13 E C 0.608 177.121 176.600 -0.146 0.000 1.057 13 E CA 0.519 56.789 56.400 -0.217 0.000 0.866 13 E CB 0.168 29.716 29.700 -0.254 0.000 0.916 13 E HN 0.577 nan 8.360 nan 0.000 0.500 14 T N -0.453 113.981 114.554 -0.200 0.000 2.927 14 T HA 0.338 4.688 4.350 0.000 0.000 0.281 14 T C -0.196 174.405 174.700 -0.165 0.000 0.998 14 T CA -1.028 60.971 62.100 -0.168 0.000 1.019 14 T CB 1.756 70.479 68.868 -0.241 0.000 1.061 14 T HN -0.069 nan 8.240 nan 0.000 0.518 15 D N -0.521 119.830 120.400 -0.083 0.000 2.654 15 D HA 0.557 5.197 4.640 0.000 0.000 0.255 15 D C 1.237 177.509 176.300 -0.046 0.000 1.101 15 D CA -0.657 53.306 54.000 -0.061 0.000 1.116 15 D CB 0.644 41.460 40.800 0.026 0.000 1.348 15 D HN 0.611 nan 8.370 nan 0.000 0.609 16 A N -0.878 121.928 122.820 -0.024 0.000 2.186 16 A HA -0.195 4.125 4.320 0.000 0.000 0.219 16 A C 1.838 179.433 177.584 0.019 0.000 1.159 16 A CA 1.618 53.652 52.037 -0.005 0.000 0.680 16 A CB -0.932 18.069 19.000 0.002 0.000 0.787 16 A HN 0.614 nan 8.150 nan 0.000 0.467 17 Q N -1.288 118.532 119.800 0.034 0.000 2.472 17 Q HA 0.212 4.552 4.340 0.000 0.000 0.208 17 Q C 1.125 177.174 176.000 0.081 0.000 0.958 17 Q CA 0.683 56.517 55.803 0.053 0.000 0.932 17 Q CB -0.203 28.568 28.738 0.055 0.000 1.007 17 Q HN 0.855 nan 8.270 nan 0.000 0.508 18 G N 0.999 109.841 108.800 0.070 0.000 2.143 18 G HA2 -0.269 3.691 3.960 0.000 0.000 0.249 18 G HA3 -0.269 3.691 3.960 0.000 0.000 0.249 18 G C 0.109 175.148 174.900 0.232 0.000 0.981 18 G CA 0.584 45.755 45.100 0.118 0.000 0.665 18 G HN 0.531 nan 8.290 nan 0.000 0.528 19 I N -3.224 117.431 120.570 0.141 0.000 3.206 19 I HA 0.836 5.006 4.170 0.000 0.000 0.313 19 I C 0.348 176.481 176.117 0.026 0.000 1.103 19 I CA -1.750 59.608 61.300 0.098 0.000 0.985 19 I CB 1.853 39.873 38.000 0.034 0.000 1.240 19 I HN -0.128 nan 8.210 nan 0.000 0.464 20 V N 2.466 122.371 119.914 -0.015 0.000 2.479 20 V HA 0.022 4.142 4.120 0.000 0.000 0.281 20 V C 0.242 176.352 176.094 0.026 0.000 1.031 20 V CA 0.189 62.464 62.300 -0.043 0.000 1.038 20 V CB -0.307 31.412 31.823 -0.174 0.000 0.981 20 V HN 0.699 nan 8.190 nan 0.000 0.478 21 H N 4.304 123.308 119.070 -0.110 0.000 3.001 21 H HA 0.014 4.570 4.556 0.000 0.000 0.334 21 H C 1.458 176.728 175.328 -0.097 0.000 1.034 21 H CA 0.678 56.634 56.048 -0.154 0.000 1.420 21 H CB 0.509 30.134 29.762 -0.229 0.000 1.405 21 H HN 0.872 nan 8.280 nan 0.000 0.593 22 H N 1.144 119.925 119.070 -0.482 0.000 2.422 22 H HA -0.166 4.391 4.556 0.000 0.000 0.298 22 H C 2.028 177.393 175.328 0.063 0.000 1.098 22 H CA 1.376 57.259 56.048 -0.275 0.000 1.315 22 H CB -0.283 28.989 29.762 -0.816 0.000 1.382 22 H HN 0.497 nan 8.280 nan 0.000 0.523 23 S N 0.289 115.835 115.700 -0.256 0.000 2.419 23 S HA -0.182 4.288 4.470 0.000 0.000 0.233 23 S C 1.752 176.438 174.600 0.144 0.000 1.016 23 S CA 0.967 59.277 58.200 0.183 0.000 0.974 23 S CB -0.268 63.032 63.200 0.167 0.000 0.786 23 S HN 0.491 nan 8.310 nan 0.000 0.492 24 N N 0.667 119.317 118.700 -0.084 0.000 2.396 24 N HA 0.038 4.778 4.740 0.000 0.000 0.180 24 N C 1.118 176.120 175.510 -0.847 0.000 1.028 24 N CA 0.885 53.681 53.050 -0.423 0.000 0.893 24 N CB -0.512 37.640 38.487 -0.559 0.000 0.967 24 N HN 0.586 nan 8.380 nan 0.000 0.440 25 Y N -0.082 119.756 120.300 -0.770 0.000 2.274 25 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 25 Y C 1.612 176.605 175.900 -1.511 0.000 1.145 25 Y CA 0.908 58.334 58.100 -1.123 0.000 1.203 25 Y CB -0.372 37.529 38.460 -0.932 0.000 0.984 25 Y HN -0.027 nan 8.280 nan 0.000 0.533 26 F N -0.633 119.057 119.950 -0.432 0.000 2.502 26 F HA -0.072 4.455 4.527 0.000 0.000 0.298 26 F C 2.037 177.747 175.800 -0.149 0.000 1.111 26 F CA 0.885 58.791 58.000 -0.158 0.000 1.445 26 F CB -0.350 38.693 39.000 0.071 0.000 1.081 26 F HN -0.080 nan 8.300 nan 0.000 0.558 27 R N -1.134 119.300 120.500 -0.110 0.000 2.100 27 R HA -0.032 4.308 4.340 0.000 0.000 0.220 27 R C 1.965 178.280 176.300 0.026 0.000 1.091 27 R CA 0.932 57.016 56.100 -0.027 0.000 0.986 27 R CB -0.617 29.646 30.300 -0.063 0.000 0.888 27 R HN 0.343 nan 8.270 nan 0.000 0.444 28 Y N -0.322 119.853 120.300 -0.209 0.000 2.224 28 Y HA -0.196 4.354 4.550 0.000 0.000 0.289 28 Y C 1.900 177.763 175.900 -0.062 0.000 1.146 28 Y CA 0.231 58.268 58.100 -0.105 0.000 1.182 28 Y CB -0.067 38.264 38.460 -0.215 0.000 0.983 28 Y HN -0.039 nan 8.280 nan 0.000 0.524 29 F N 0.201 120.178 119.950 0.045 0.000 2.234 29 F HA -0.146 4.381 4.527 0.000 0.000 0.299 29 F C 2.347 178.100 175.800 -0.079 0.000 1.087 29 F CA 0.938 58.786 58.000 -0.254 0.000 1.340 29 F CB -0.939 37.658 39.000 -0.671 0.000 1.031 29 F HN 0.144 nan 8.300 nan 0.000 0.500 30 E N 0.680 120.983 120.200 0.173 0.000 2.107 30 E HA -0.176 4.174 4.350 0.000 0.000 0.191 30 E C 1.856 178.481 176.600 0.042 0.000 0.982 30 E CA 1.184 57.670 56.400 0.144 0.000 0.809 30 E CB -0.037 29.752 29.700 0.148 0.000 0.756 30 E HN 0.476 nan 8.360 nan 0.000 0.459 31 E N 0.387 120.590 120.200 0.006 0.000 2.077 31 E HA -0.189 4.161 4.350 0.000 0.000 0.193 31 E C 2.087 178.368 176.600 -0.532 0.000 0.989 31 E CA 0.886 57.185 56.400 -0.168 0.000 0.800 31 E CB -0.133 29.550 29.700 -0.027 0.000 0.746 31 E HN 0.338 nan 8.360 nan 0.000 0.452 32 A N 1.812 124.358 122.820 -0.457 0.000 1.877 32 A HA -0.195 4.125 4.320 0.000 0.000 0.216 32 A C 2.112 179.595 177.584 -0.169 0.000 1.186 32 A CA 1.294 53.135 52.037 -0.327 0.000 0.620 32 A CB -0.418 18.680 19.000 0.163 0.000 0.822 32 A HN 0.076 nan 8.150 nan 0.000 0.443 33 R N -0.902 119.534 120.500 -0.107 0.000 2.096 33 R HA -0.109 4.231 4.340 0.000 0.000 0.235 33 R C 2.385 178.617 176.300 -0.113 0.000 1.127 33 R CA 1.106 57.094 56.100 -0.187 0.000 0.968 33 R CB -0.660 29.572 30.300 -0.112 0.000 0.861 33 R HN 0.545 nan 8.270 nan 0.000 0.440 34 G N 1.322 110.062 108.800 -0.100 0.000 2.421 34 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 34 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 34 G C 1.223 176.049 174.900 -0.122 0.000 1.171 34 G CA 0.493 45.544 45.100 -0.081 0.000 0.775 34 G HN 0.198 nan 8.290 nan 0.000 0.543 35 E N -0.036 120.071 120.200 -0.155 0.000 2.208 35 E HA -0.011 4.339 4.350 0.000 0.000 0.193 35 E C 1.928 178.293 176.600 -0.392 0.000 0.988 35 E CA 0.061 56.411 56.400 -0.084 0.000 0.828 35 E CB -0.339 29.478 29.700 0.196 0.000 0.763 35 E HN 0.465 nan 8.360 nan 0.000 0.478 36 F N 1.578 120.979 119.950 -0.915 0.000 2.051 36 F HA -0.133 4.394 4.527 0.000 0.000 0.296 36 F C 2.001 177.471 175.800 -0.549 0.000 1.122 36 F CA 1.254 58.504 58.000 -1.250 0.000 1.201 36 F CB -0.517 37.906 39.000 -0.963 0.000 0.978 36 F HN -0.090 nan 8.300 nan 0.000 0.472 37 L N 0.017 120.933 121.223 -0.512 0.000 2.079 37 L HA -0.209 4.131 4.340 0.000 0.000 0.210 37 L C 2.758 179.426 176.870 -0.337 0.000 1.081 37 L CA 1.584 56.148 54.840 -0.460 0.000 0.752 37 L CB -0.785 41.153 42.059 -0.201 0.000 0.896 37 L HN 0.161 nan 8.230 nan 0.000 0.433 38 R N 0.358 120.716 120.500 -0.237 0.000 2.066 38 R HA -0.165 4.175 4.340 0.000 0.000 0.232 38 R C 2.701 178.922 176.300 -0.132 0.000 1.131 38 R CA 1.803 57.821 56.100 -0.136 0.000 0.955 38 R CB -0.151 30.111 30.300 -0.062 0.000 0.851 38 R HN 0.463 nan 8.270 nan 0.000 0.432 39 S N 0.501 116.112 115.700 -0.148 0.000 2.382 39 S HA -0.093 4.377 4.470 0.000 0.000 0.228 39 S C 1.677 176.198 174.600 -0.131 0.000 1.027 39 S CA 0.890 59.055 58.200 -0.058 0.000 0.991 39 S CB -0.102 63.157 63.200 0.099 0.000 0.823 39 S HN 0.193 nan 8.310 nan 0.000 0.469 40 K N 0.997 121.218 120.400 -0.299 0.000 2.439 40 K HA 0.140 4.460 4.320 0.000 0.000 0.197 40 K C 1.599 178.085 176.600 -0.191 0.000 1.041 40 K CA 0.787 56.899 56.287 -0.292 0.000 0.970 40 K CB -0.539 31.651 32.500 -0.518 0.000 0.773 40 K HN 0.708 nan 8.250 nan 0.000 0.479 41 G N -1.146 107.558 108.800 -0.160 0.000 2.179 41 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 41 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 41 G C 0.046 174.884 174.900 -0.104 0.000 0.990 41 G CA -0.025 45.011 45.100 -0.107 0.000 0.646 41 G HN 0.302 nan 8.290 nan 0.000 0.517 42 F N 1.095 120.964 119.950 -0.136 0.000 2.809 42 F HA 0.819 5.346 4.527 0.000 0.000 0.369 42 F C -2.195 173.541 175.800 -0.108 0.000 1.225 42 F CA -1.612 56.323 58.000 -0.108 0.000 1.201 42 F CB 0.841 39.774 39.000 -0.111 0.000 1.527 42 F HN 0.049 nan 8.300 nan 0.000 0.565 43 P HA 0.215 nan 4.420 nan 0.000 0.269 43 P C 1.343 178.622 177.300 -0.035 0.000 1.211 43 P CA 1.462 64.526 63.100 -0.061 0.000 0.781 43 P CB 0.445 32.123 31.700 -0.037 0.000 0.877 44 Y N 0.026 120.316 120.300 -0.016 0.000 2.224 44 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 44 Y C 2.862 178.773 175.900 0.018 0.000 1.146 44 Y CA 1.946 60.055 58.100 0.015 0.000 1.182 44 Y CB -1.934 36.549 38.460 0.038 0.000 0.983 44 Y HN 0.508 nan 8.280 nan 0.000 0.524 45 S N 0.661 116.368 115.700 0.012 0.000 2.374 45 S HA -0.183 4.287 4.470 0.000 0.000 0.227 45 S C 2.249 176.855 174.600 0.010 0.000 1.037 45 S CA 3.298 61.506 58.200 0.014 0.000 1.024 45 S CB -0.905 62.301 63.200 0.011 0.000 0.861 45 S HN 0.940 nan 8.310 nan 0.000 0.456 46 K N 0.670 121.070 120.400 -0.001 0.000 2.097 46 K HA 0.211 4.531 4.320 0.000 0.000 0.205 46 K C 2.139 178.741 176.600 0.002 0.000 1.050 46 K CA 1.521 57.806 56.287 -0.004 0.000 0.938 46 K CB -0.869 nan 32.500 nan 0.000 0.718 46 K HN 0.664 nan 8.250 nan 0.000 0.442 47 M N 0.253 119.855 119.600 0.005 0.000 2.080 47 M HA -0.171 4.309 4.480 0.000 0.000 0.260 47 M C 3.020 179.337 176.300 0.028 0.000 1.068 47 M CA 2.440 57.749 55.300 0.016 0.000 1.109 47 M CB -0.448 32.169 32.600 0.027 0.000 1.342 47 M HN 0.545 nan 8.290 nan 0.000 0.405 48 R N 0.104 120.624 120.500 0.033 0.000 2.092 48 R HA -0.154 4.186 4.340 0.000 0.000 0.231 48 R C 1.640 177.956 176.300 0.026 0.000 1.119 48 R CA 1.871 57.992 56.100 0.036 0.000 0.970 48 R CB -1.897 28.427 30.300 0.039 0.000 0.864 48 R HN 0.471 nan 8.270 nan 0.000 0.440 49 D N 0.821 121.233 120.400 0.020 0.000 2.228 49 D HA -0.146 4.494 4.640 0.000 0.000 0.203 49 D C 1.595 177.904 176.300 0.014 0.000 0.988 49 D CA 1.815 55.824 54.000 0.015 0.000 0.864 49 D CB 0.031 40.837 40.800 0.009 0.000 0.928 49 D HN 0.705 nan 8.370 nan 0.000 0.469 50 M N -3.418 116.191 119.600 0.015 0.000 2.560 50 M HA 0.393 4.873 4.480 0.000 0.000 0.297 50 M C 1.105 177.418 176.300 0.021 0.000 1.201 50 M CA 0.363 55.672 55.300 0.015 0.000 0.973 50 M CB 0.910 33.516 32.600 0.011 0.000 1.401 50 M HN -0.076 nan 8.290 nan 0.000 0.497 51 G N 0.804 109.619 108.800 0.024 0.000 2.179 51 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 51 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 51 G C 0.024 174.946 174.900 0.037 0.000 0.977 51 G CA 0.289 45.407 45.100 0.029 0.000 0.641 51 G HN 0.898 nan 8.290 nan 0.000 0.533 52 L N -0.773 120.475 121.223 0.041 0.000 2.326 52 L HA 0.971 5.311 4.340 0.000 0.000 0.278 52 L C 0.397 177.307 176.870 0.067 0.000 1.092 52 L CA 0.571 55.444 54.840 0.055 0.000 0.810 52 L CB 0.322 42.412 42.059 0.053 0.000 1.153 52 L HN 1.581 nan 8.230 nan 0.000 0.439 53 E N 2.199 122.447 120.200 0.081 0.000 2.234 53 E HA 0.644 4.994 4.350 0.000 0.000 0.266 53 E C -0.904 175.772 176.600 0.126 0.000 0.877 53 E CA -0.513 55.942 56.400 0.091 0.000 0.758 53 E CB 1.732 31.476 29.700 0.074 0.000 1.170 53 E HN 1.235 nan 8.360 nan 0.000 0.415 54 V N 3.013 123.019 119.914 0.153 0.000 2.353 54 V HA 0.334 4.454 4.120 0.000 0.000 0.264 54 V C 0.057 176.264 176.094 0.189 0.000 1.049 54 V CA -0.664 61.765 62.300 0.215 0.000 0.896 54 V CB 0.901 32.887 31.823 0.273 0.000 1.025 54 V HN 0.693 nan 8.190 nan 0.000 0.475 55 V N 6.485 126.488 119.914 0.149 0.000 2.439 55 V HA 0.353 4.473 4.120 0.000 0.000 0.282 55 V C 0.026 176.162 176.094 0.071 0.000 1.039 55 V CA -0.600 61.759 62.300 0.097 0.000 0.913 55 V CB 1.696 33.551 31.823 0.053 0.000 0.983 55 V HN 0.704 nan 8.190 nan 0.000 0.460 56 L N 5.174 126.420 121.223 0.038 0.000 2.331 56 L HA 0.340 4.680 4.340 0.000 0.000 0.278 56 L C 0.641 177.436 176.870 -0.125 0.000 1.106 56 L CA 0.634 55.411 54.840 -0.105 0.000 0.824 56 L CB 0.621 42.641 42.059 -0.066 0.000 1.142 56 L HN 0.596 nan 8.230 nan 0.000 0.443 57 L N 3.523 124.630 121.223 -0.192 0.000 2.200 57 L HA 0.237 4.577 4.340 0.000 0.000 0.200 57 L C 0.089 176.895 176.870 -0.107 0.000 1.072 57 L CA 0.467 55.231 54.840 -0.126 0.000 0.787 57 L CB -0.165 41.819 42.059 -0.126 0.000 0.957 57 L HN 0.924 nan 8.230 nan 0.000 0.459 58 N N -1.330 117.295 118.700 -0.126 0.000 2.961 58 N HA 0.622 5.362 4.740 0.000 0.000 0.245 58 N C -1.230 174.255 175.510 -0.041 0.000 1.404 58 N CA -0.468 52.540 53.050 -0.070 0.000 0.880 58 N CB 1.750 40.215 38.487 -0.038 0.000 1.461 58 N HN -0.020 nan 8.380 nan 0.000 0.510 59 A N -0.125 122.710 122.820 0.025 0.000 2.549 59 A HA 0.732 5.052 4.320 0.000 0.000 0.297 59 A C -2.179 175.578 177.584 0.289 0.000 1.061 59 A CA -0.648 51.479 52.037 0.150 0.000 0.690 59 A CB 1.185 20.238 19.000 0.088 0.000 1.287 59 A HN 0.830 nan 8.150 nan 0.000 0.402 60 Y N 0.162 120.616 120.300 0.257 0.000 2.534 60 Y HA 0.627 5.177 4.550 0.000 0.000 0.345 60 Y C -0.916 175.113 175.900 0.216 0.000 1.031 60 Y CA -0.833 57.401 58.100 0.223 0.000 1.022 60 Y CB 1.965 40.478 38.460 0.087 0.000 1.292 60 Y HN 1.211 nan 8.280 nan 0.000 0.459 61 C N 5.326 124.284 119.300 -0.571 0.000 2.782 61 C HA 0.562 5.022 4.460 0.000 0.000 0.328 61 C C -1.446 172.902 174.990 -1.070 0.000 1.145 61 C CA -0.335 58.255 59.018 -0.712 0.000 1.358 61 C CB 1.271 28.598 27.740 -0.689 0.000 1.841 61 C HN 0.994 nan 8.230 nan 0.000 0.477 62 E N 3.062 122.721 120.200 -0.901 0.000 2.176 62 E HA 0.519 4.869 4.350 0.000 0.000 0.267 62 E C -1.776 174.390 176.600 -0.723 0.000 0.893 62 E CA -0.399 55.639 56.400 -0.602 0.000 0.761 62 E CB 1.051 30.608 29.700 -0.238 0.000 1.133 62 E HN 0.703 nan 8.360 nan 0.000 0.409 63 Y N 2.766 122.887 120.300 -0.300 0.000 2.369 63 Y HA 0.319 4.869 4.550 0.000 0.000 0.337 63 Y C 1.130 176.910 175.900 -0.199 0.000 0.961 63 Y CA -0.292 57.620 58.100 -0.313 0.000 1.186 63 Y CB 1.428 39.671 38.460 -0.362 0.000 1.139 63 Y HN 0.661 nan 8.280 nan 0.000 0.494 64 K N 1.897 122.249 120.400 -0.080 0.000 2.214 64 K HA 0.514 4.834 4.320 0.000 0.000 0.201 64 K C 0.760 177.340 176.600 -0.033 0.000 1.049 64 K CA 1.408 57.664 56.287 -0.050 0.000 0.978 64 K CB -0.039 32.423 32.500 -0.065 0.000 0.842 64 K HN 0.539 nan 8.250 nan 0.000 0.474 65 K N 1.790 122.162 120.400 -0.047 0.000 2.498 65 K HA 0.601 4.921 4.320 0.000 0.000 0.254 65 K C -3.084 173.458 176.600 -0.096 0.000 0.933 65 K CA -1.414 54.844 56.287 -0.048 0.000 0.806 65 K CB 1.309 33.791 32.500 -0.029 0.000 1.301 65 K HN 0.231 nan 8.250 nan 0.000 0.432 66 P HA 0.397 nan 4.420 nan 0.000 0.272 66 P C -0.745 176.212 177.300 -0.572 0.000 1.240 66 P CA -0.439 62.471 63.100 -0.316 0.000 0.791 66 P CB 0.695 32.182 31.700 -0.355 0.000 0.978 67 L N 1.333 122.260 121.223 -0.493 0.000 2.329 67 L HA 0.454 4.794 4.340 0.000 0.000 0.279 67 L C -0.241 176.325 176.870 -0.507 0.000 1.014 67 L CA -0.795 53.760 54.840 -0.474 0.000 0.814 67 L CB 0.894 42.773 42.059 -0.300 0.000 1.257 67 L HN 0.271 nan 8.230 nan 0.000 0.424 68 F N 1.108 121.075 119.950 0.027 0.000 2.523 68 F HA 0.319 4.846 4.527 0.000 0.000 0.329 68 F C 0.049 175.897 175.800 0.080 0.000 1.061 68 F CA -0.964 57.069 58.000 0.055 0.000 0.967 68 F CB 0.624 39.656 39.000 0.055 0.000 1.218 68 F HN 0.245 nan 8.300 nan 0.000 0.480 69 Y N 2.089 122.528 120.300 0.231 0.000 2.811 69 Y HA 0.062 4.612 4.550 0.000 0.000 0.334 69 Y C 1.001 177.004 175.900 0.170 0.000 1.247 69 Y CA 0.546 58.744 58.100 0.163 0.000 1.526 69 Y CB -0.130 38.461 38.460 0.218 0.000 1.284 69 Y HN 0.755 nan 8.280 nan 0.000 0.586 70 D N 1.680 121.812 120.400 -0.447 0.000 2.946 70 D HA -0.244 4.396 4.640 0.000 0.000 0.202 70 D C -0.914 175.293 176.300 -0.155 0.000 1.068 70 D CA 1.470 55.182 54.000 -0.481 0.000 1.011 70 D CB -1.142 39.149 40.800 -0.849 0.000 1.105 70 D HN 0.708 nan 8.370 nan 0.000 0.425 71 D N -0.217 120.176 120.400 -0.012 0.000 2.424 71 D HA 0.201 4.841 4.640 0.000 0.000 0.244 71 D C 0.117 176.471 176.300 0.091 0.000 1.134 71 D CA 0.052 54.093 54.000 0.068 0.000 0.881 71 D CB 1.164 42.032 40.800 0.114 0.000 1.191 71 D HN -0.069 nan 8.370 nan 0.000 0.445 72 V N 4.534 124.478 119.914 0.050 0.000 2.383 72 V HA 0.408 4.528 4.120 0.000 0.000 0.275 72 V C -0.094 176.036 176.094 0.060 0.000 1.036 72 V CA -0.356 61.929 62.300 -0.025 0.000 0.889 72 V CB -0.012 31.772 31.823 -0.065 0.000 0.985 72 V HN 0.391 nan 8.190 nan 0.000 0.459 73 F N 2.874 122.751 119.950 -0.123 0.000 2.650 73 F HA 0.906 5.433 4.527 0.000 0.000 0.320 73 F C -0.469 175.290 175.800 -0.070 0.000 1.091 73 F CA -1.217 56.738 58.000 -0.075 0.000 0.962 73 F CB 1.747 40.692 39.000 -0.092 0.000 1.363 73 F HN 0.508 nan 8.300 nan 0.000 0.482 74 E N 0.566 120.865 120.200 0.165 0.000 2.266 74 E HA 0.653 5.003 4.350 0.000 0.000 0.268 74 E C -1.881 174.981 176.600 0.436 0.000 0.879 74 E CA -1.302 55.181 56.400 0.139 0.000 0.762 74 E CB 2.750 32.581 29.700 0.218 0.000 1.199 74 E HN 0.494 nan 8.360 nan 0.000 0.422 75 V N 2.662 122.840 119.914 0.441 0.000 2.334 75 V HA 0.180 4.300 4.120 0.000 0.000 0.281 75 V C -0.505 175.948 176.094 0.598 0.000 1.016 75 V CA -0.608 62.035 62.300 0.571 0.000 0.832 75 V CB 0.638 32.854 31.823 0.655 0.000 0.999 75 V HN 0.662 nan 8.190 nan 0.000 0.439 76 H N 5.424 124.687 119.070 0.321 0.000 2.640 76 H HA 0.428 4.984 4.556 0.000 0.000 0.297 76 H C -0.293 175.153 175.328 0.197 0.000 1.073 76 H CA -0.509 55.692 56.048 0.254 0.000 1.305 76 H CB 1.841 31.777 29.762 0.289 0.000 1.404 76 H HN 0.486 nan 8.280 nan 0.000 0.459 77 L N 3.702 125.075 121.223 0.249 0.000 2.322 77 L HA 0.362 4.702 4.340 0.000 0.000 0.279 77 L C -0.614 176.206 176.870 -0.083 0.000 1.036 77 L CA -0.631 54.208 54.840 -0.002 0.000 0.807 77 L CB 1.155 43.146 42.059 -0.113 0.000 1.226 77 L HN 0.551 nan 8.230 nan 0.000 0.433 78 N N 3.146 121.760 118.700 -0.144 0.000 2.336 78 N HA 0.285 5.025 4.740 0.000 0.000 0.290 78 N C -1.609 173.908 175.510 0.012 0.000 1.058 78 N CA -0.592 52.424 53.050 -0.056 0.000 0.865 78 N CB 1.704 40.187 38.487 -0.007 0.000 1.581 78 N HN 0.551 nan 8.380 nan 0.000 0.480 79 L N 3.602 124.845 121.223 0.032 0.000 2.385 79 L HA 0.366 4.706 4.340 0.000 0.000 0.285 79 L C 1.111 177.958 176.870 -0.040 0.000 1.125 79 L CA 0.442 55.280 54.840 -0.004 0.000 0.890 79 L CB -0.052 42.020 42.059 0.022 0.000 1.251 79 L HN 0.637 nan 8.230 nan 0.000 0.445 80 E N 2.782 122.945 120.200 -0.062 0.000 2.047 80 E HA -0.107 4.243 4.350 0.000 0.000 0.191 80 E C 0.164 176.739 176.600 -0.041 0.000 0.987 80 E CA 0.953 57.326 56.400 -0.045 0.000 0.799 80 E CB 0.277 29.948 29.700 -0.048 0.000 0.752 80 E HN 0.759 nan 8.360 nan 0.000 0.449 81 E N -1.227 118.939 120.200 -0.057 0.000 2.343 81 E HA 0.485 4.835 4.350 0.000 0.000 0.278 81 E C -1.627 174.963 176.600 -0.017 0.000 0.910 81 E CA -0.229 56.153 56.400 -0.031 0.000 0.757 81 E CB 1.850 31.537 29.700 -0.022 0.000 1.218 81 E HN -0.005 nan 8.360 nan 0.000 0.435 82 L N 2.150 123.372 121.223 -0.001 0.000 2.401 82 L HA 0.591 4.931 4.340 0.000 0.000 0.263 82 L C 0.055 176.936 176.870 0.019 0.000 1.004 82 L CA -0.664 54.189 54.840 0.022 0.000 0.881 82 L CB 0.825 42.877 42.059 -0.013 0.000 1.219 82 L HN 0.487 nan 8.230 nan 0.000 0.441 83 S N 0.170 115.897 115.700 0.045 0.000 2.646 83 S HA 0.509 4.979 4.470 0.000 0.000 0.273 83 S C 1.502 176.092 174.600 -0.015 0.000 1.168 83 S CA 0.140 58.355 58.200 0.026 0.000 1.013 83 S CB 1.476 64.712 63.200 0.059 0.000 1.098 83 S HN 0.934 nan 8.310 nan 0.000 0.544 84 R N -0.156 120.298 120.500 -0.077 0.000 2.092 84 R HA 0.080 4.420 4.340 0.000 0.000 0.231 84 R C 0.864 176.904 176.300 -0.432 0.000 1.119 84 R CA 1.887 57.809 56.100 -0.298 0.000 0.970 84 R CB -0.364 29.682 30.300 -0.423 0.000 0.864 84 R HN 0.611 nan 8.270 nan 0.000 0.440 85 F N -0.924 119.056 119.950 0.050 0.000 2.706 85 F HA 0.316 4.843 4.527 0.000 0.000 0.308 85 F C 0.297 176.147 175.800 0.084 0.000 1.095 85 F CA 0.354 58.391 58.000 0.062 0.000 1.244 85 F CB 0.800 39.821 39.000 0.034 0.000 1.063 85 F HN 0.018 nan 8.300 nan 0.000 0.582 86 T N -1.605 113.084 114.554 0.226 0.000 2.864 86 T HA 0.685 5.035 4.350 0.000 0.000 0.299 86 T C -1.036 173.780 174.700 0.193 0.000 1.166 86 T CA -0.737 61.445 62.100 0.137 0.000 1.007 86 T CB 2.264 71.145 68.868 0.023 0.000 1.219 86 T HN -0.021 nan 8.240 nan 0.000 0.506 87 F N -1.390 118.554 119.950 -0.010 0.000 2.591 87 F HA 0.809 5.336 4.527 -0.000 0.000 0.309 87 F C -0.712 175.001 175.800 -0.145 0.000 1.098 87 F CA -1.040 56.878 58.000 -0.136 0.000 0.937 87 F CB 1.571 40.420 39.000 -0.251 0.000 1.250 87 F HN 0.634 nan 8.300 nan 0.000 0.447 88 T N 2.953 117.443 114.554 -0.107 0.000 2.841 88 T HA 0.655 5.005 4.350 0.000 0.000 0.283 88 T C -1.456 173.114 174.700 -0.217 0.000 1.000 88 T CA -0.340 61.691 62.100 -0.115 0.000 0.977 88 T CB 0.919 69.750 68.868 -0.061 0.000 0.979 88 T HN 0.410 nan 8.240 nan 0.000 0.446 89 F N 2.056 122.010 119.950 0.007 0.000 2.508 89 F HA 0.608 5.135 4.527 0.000 0.000 0.325 89 F C 0.765 176.279 175.800 -0.475 0.000 1.090 89 F CA -0.932 56.912 58.000 -0.261 0.000 0.945 89 F CB 1.894 40.692 39.000 -0.337 0.000 1.156 89 F HN 0.529 nan 8.300 nan 0.000 0.463 90 S N 1.898 117.398 115.700 -0.333 0.000 2.537 90 S HA 0.823 5.293 4.470 0.000 0.000 0.301 90 S C -1.548 172.706 174.600 -0.577 0.000 1.092 90 S CA -0.621 57.379 58.200 -0.333 0.000 1.048 90 S CB 1.354 64.480 63.200 -0.124 0.000 1.053 90 S HN 0.449 nan 8.310 nan 0.000 0.501 91 Y N 0.270 120.492 120.300 -0.130 0.000 2.477 91 Y HA 0.658 5.208 4.550 0.000 0.000 0.347 91 Y C -0.326 175.488 175.900 -0.143 0.000 0.981 91 Y CA -1.098 56.911 58.100 -0.152 0.000 1.033 91 Y CB 1.680 39.876 38.460 -0.440 0.000 1.245 91 Y HN 0.609 nan 8.280 nan 0.000 0.455 92 I N 3.186 123.800 120.570 0.074 0.000 2.466 92 I HA 0.439 4.609 4.170 0.000 0.000 0.289 92 I C -1.172 174.839 176.117 -0.177 0.000 1.026 92 I CA -1.097 60.092 61.300 -0.184 0.000 1.078 92 I CB 1.989 39.771 38.000 -0.363 0.000 1.249 92 I HN 0.282 nan 8.210 nan 0.000 0.429 93 V N 6.630 126.417 119.914 -0.211 0.000 2.347 93 V HA 0.391 4.511 4.120 0.000 0.000 0.280 93 V C -0.536 175.424 176.094 -0.223 0.000 1.021 93 V CA -0.370 61.919 62.300 -0.019 0.000 0.847 93 V CB 0.977 32.878 31.823 0.131 0.000 0.990 93 V HN 0.351 nan 8.190 nan 0.000 0.444 94 F N 3.740 123.731 119.950 0.069 0.000 2.450 94 F HA 0.640 5.167 4.527 0.000 0.000 0.332 94 F C 0.237 176.089 175.800 0.087 0.000 1.093 94 F CA -0.749 57.255 58.000 0.008 0.000 1.003 94 F CB 1.810 40.740 39.000 -0.118 0.000 1.151 94 F HN 0.302 nan 8.300 nan 0.000 0.474 95 K N 2.513 123.078 120.400 0.274 0.000 2.578 95 K HA 0.307 4.627 4.320 0.000 0.000 0.250 95 K C -0.566 176.121 176.600 0.144 0.000 0.955 95 K CA -0.312 56.087 56.287 0.187 0.000 0.825 95 K CB 0.823 33.395 32.500 0.120 0.000 1.151 95 K HN 0.794 nan 8.250 nan 0.000 0.432 96 E N 2.362 122.625 120.200 0.105 0.000 2.791 96 E HA -0.301 4.049 4.350 0.000 0.000 0.271 96 E C -0.170 176.458 176.600 0.047 0.000 1.044 96 E CA 1.013 57.450 56.400 0.063 0.000 0.814 96 E CB -2.033 27.706 29.700 0.064 0.000 1.400 96 E HN 1.073 nan 8.360 nan 0.000 0.423 97 D N -1.458 118.969 120.400 0.045 0.000 3.041 97 D HA -0.209 4.431 4.640 0.000 0.000 0.220 97 D C -0.002 176.349 176.300 0.084 0.000 1.157 97 D CA 1.287 55.237 54.000 -0.084 0.000 0.876 97 D CB -1.739 38.969 40.800 -0.153 0.000 1.107 97 D HN 0.314 nan 8.370 nan 0.000 0.422 98 I N -0.235 120.501 120.570 0.276 0.000 2.433 98 I HA 0.684 4.854 4.170 0.000 0.000 0.292 98 I C 0.590 176.903 176.117 0.327 0.000 1.001 98 I CA -1.304 60.169 61.300 0.289 0.000 1.119 98 I CB 1.210 39.292 38.000 0.136 0.000 1.289 98 I HN 0.860 nan 8.210 nan 0.000 0.438 99 A N 6.471 129.417 122.820 0.210 0.000 2.513 99 A HA 0.393 4.713 4.320 0.000 0.000 0.274 99 A C 1.005 178.519 177.584 -0.117 0.000 1.115 99 A CA 0.772 52.684 52.037 -0.209 0.000 0.792 99 A CB -0.763 18.113 19.000 -0.207 0.000 1.053 99 A HN 1.303 nan 8.150 nan 0.000 0.515 100 V N 1.418 121.253 119.914 -0.132 0.000 2.878 100 V HA 0.525 4.645 4.120 0.000 0.000 0.250 100 V C 1.106 177.119 176.094 -0.136 0.000 1.075 100 V CA 1.986 64.236 62.300 -0.085 0.000 1.096 100 V CB -0.758 31.036 31.823 -0.048 0.000 0.724 100 V HN 1.661 nan 8.190 nan 0.000 0.467 101 A N -1.466 121.242 122.820 -0.188 0.000 2.608 101 A HA 0.843 5.163 4.320 0.000 0.000 0.292 101 A C -0.597 176.846 177.584 -0.234 0.000 1.066 101 A CA 0.114 51.994 52.037 -0.262 0.000 0.676 101 A CB 0.732 nan 19.000 nan 0.000 1.277 101 A HN 1.273 nan 8.150 nan 0.000 0.413 102 K N -0.285 119.966 120.400 -0.248 0.000 2.422 102 K HA 1.013 5.333 4.320 0.000 0.000 0.251 102 K C -0.385 176.115 176.600 -0.168 0.000 0.933 102 K CA -0.080 56.110 56.287 -0.162 0.000 0.798 102 K CB 1.627 34.068 32.500 -0.097 0.000 1.238 102 K HN 2.606 nan 8.250 nan 0.000 0.428 103 A N 1.028 123.781 122.820 -0.113 0.000 2.583 103 A HA 0.879 5.199 4.320 0.000 0.000 0.289 103 A C -1.450 176.201 177.584 0.113 0.000 1.151 103 A CA -0.583 51.398 52.037 -0.092 0.000 0.695 103 A CB 1.635 20.277 19.000 -0.596 0.000 1.290 103 A HN 0.884 nan 8.150 nan 0.000 0.419 104 N N -0.267 118.567 118.700 0.222 0.000 2.367 104 N HA 0.611 5.351 4.740 0.000 0.000 0.278 104 N C -1.582 174.109 175.510 0.302 0.000 1.117 104 N CA 0.479 53.664 53.050 0.226 0.000 0.867 104 N CB 2.339 40.904 38.487 0.131 0.000 1.649 104 N HN 1.129 nan 8.380 nan 0.000 0.479 105 T N -0.688 114.058 114.554 0.321 0.000 2.912 105 T HA 0.517 4.867 4.350 0.000 0.000 0.299 105 T C -0.874 173.860 174.700 0.056 0.000 1.052 105 T CA -0.827 61.410 62.100 0.229 0.000 0.996 105 T CB 2.338 71.461 68.868 0.425 0.000 1.070 105 T HN 0.502 nan 8.240 nan 0.000 0.465 106 K N 1.674 121.950 120.400 -0.206 0.000 2.345 106 K HA 0.590 4.910 4.320 0.000 0.000 0.255 106 K C -1.387 174.904 176.600 -0.515 0.000 0.934 106 K CA -0.675 55.469 56.287 -0.238 0.000 0.801 106 K CB 1.004 33.419 32.500 -0.142 0.000 1.137 106 K HN 0.865 nan 8.250 nan 0.000 0.424 107 H N 0.272 119.054 119.070 -0.479 0.000 2.834 107 H HA 0.539 5.095 4.556 0.000 0.000 0.369 107 H C -0.307 174.670 175.328 -0.585 0.000 1.174 107 H CA -0.665 55.036 56.048 -0.577 0.000 1.165 107 H CB 1.432 30.675 29.762 -0.866 0.000 1.820 107 H HN 0.840 nan 8.280 nan 0.000 0.558 108 C N 0.243 119.460 119.300 -0.139 0.000 3.307 108 C HA 0.874 5.334 4.460 0.000 0.000 0.350 108 C C -0.915 174.162 174.990 0.145 0.000 1.549 108 C CA -0.945 58.086 59.018 0.021 0.000 1.396 108 C CB 0.926 28.689 27.740 0.037 0.000 1.970 108 C HN 0.730 nan 8.230 nan 0.000 0.441 109 M N 1.310 121.028 119.600 0.197 0.000 2.446 109 M HA 0.649 5.129 4.480 0.000 0.000 0.294 109 M C -1.464 174.921 176.300 0.141 0.000 1.158 109 M CA -0.443 54.975 55.300 0.196 0.000 0.899 109 M CB 2.236 34.979 32.600 0.239 0.000 1.687 109 M HN 0.563 nan 8.290 nan 0.000 0.455 110 V N 1.659 121.640 119.914 0.111 0.000 2.588 110 V HA 0.840 4.960 4.120 0.000 0.000 0.304 110 V C -0.208 175.928 176.094 0.071 0.000 1.042 110 V CA -0.724 61.624 62.300 0.080 0.000 0.877 110 V CB 1.675 33.532 31.823 0.058 0.000 0.996 110 V HN 0.904 nan 8.190 nan 0.000 0.425 111 K N 1.097 121.534 120.400 0.062 0.000 2.427 111 K HA 0.726 5.046 4.320 0.000 0.000 0.252 111 K C 0.415 177.039 176.600 0.040 0.000 0.931 111 K CA -0.205 56.113 56.287 0.052 0.000 0.793 111 K CB 1.014 33.547 32.500 0.055 0.000 1.211 111 K HN 2.040 nan 8.250 nan 0.000 0.426 112 N N 0.057 118.777 118.700 0.033 0.000 2.714 112 N HA 0.144 4.884 4.740 0.000 0.000 0.253 112 N C 1.815 177.339 175.510 0.022 0.000 1.024 112 N CA 1.614 54.680 53.050 0.025 0.000 0.726 112 N CB -1.972 36.529 38.487 0.024 0.000 0.908 112 N HN 2.558 nan 8.380 nan 0.000 0.542 113 G N -1.805 107.008 108.800 0.023 0.000 2.361 113 G HA2 -0.155 3.805 3.960 0.000 0.000 0.294 113 G HA3 -0.155 3.805 3.960 0.000 0.000 0.294 113 G C 0.016 174.924 174.900 0.013 0.000 1.004 113 G CA 1.720 46.830 45.100 0.017 0.000 0.870 113 G HN 1.803 nan 8.290 nan 0.000 0.510 114 K N -0.971 119.440 120.400 0.019 0.000 2.551 114 K HA 0.619 4.939 4.320 0.000 0.000 0.269 114 K C 0.186 176.800 176.600 0.023 0.000 0.949 114 K CA -1.242 55.052 56.287 0.011 0.000 0.849 114 K CB 1.213 33.718 32.500 0.009 0.000 1.411 114 K HN 0.053 nan 8.250 nan 0.000 0.432 115 I N 3.803 124.372 120.570 -0.002 0.000 2.588 115 I HA 0.164 4.334 4.170 0.000 0.000 0.283 115 I C 0.119 176.283 176.117 0.079 0.000 1.119 115 I CA -0.364 60.945 61.300 0.014 0.000 1.419 115 I CB 0.875 38.820 38.000 -0.092 0.000 1.394 115 I HN 0.401 nan 8.210 nan 0.000 0.562 116 V N 2.128 122.163 119.914 0.201 0.000 2.962 116 V HA 0.584 4.704 4.120 0.000 0.000 0.313 116 V C 0.047 176.404 176.094 0.437 0.000 1.099 116 V CA -0.895 61.580 62.300 0.291 0.000 0.971 116 V CB 1.614 33.534 31.823 0.163 0.000 1.028 116 V HN 0.815 nan 8.190 nan 0.000 0.430 117 S N 1.273 117.163 115.700 0.317 0.000 2.568 117 S HA 0.551 5.021 4.470 0.000 0.000 0.282 117 S C 0.627 175.224 174.600 -0.005 0.000 1.338 117 S CA 0.105 58.222 58.200 -0.138 0.000 1.045 117 S CB 0.378 63.358 63.200 -0.367 0.000 0.873 117 S HN 2.292 nan 8.310 nan 0.000 0.516 118 I N 1.412 121.966 120.570 -0.027 0.000 2.742 118 I HA 0.349 4.519 4.170 0.000 0.000 0.287 118 I C -1.695 174.407 176.117 -0.025 0.000 1.186 118 I CA -1.899 59.414 61.300 0.022 0.000 1.417 118 I CB -1.495 36.517 38.000 0.020 0.000 1.377 118 I HN 0.715 nan 8.210 nan 0.000 0.556 119 P HA 0.279 nan 4.420 nan 0.000 0.266 119 P C 1.291 178.566 177.300 -0.041 0.000 1.193 119 P CA 0.825 63.914 63.100 -0.019 0.000 0.770 119 P CB 0.520 32.216 31.700 -0.007 0.000 0.836 120 K N 2.091 122.467 120.400 -0.039 0.000 2.063 120 K HA -0.200 4.120 4.320 0.000 0.000 0.208 120 K C 2.159 178.730 176.600 -0.048 0.000 1.048 120 K CA 2.496 58.756 56.287 -0.044 0.000 0.928 120 K CB -1.948 30.531 32.500 -0.035 0.000 0.713 120 K HN 0.626 nan 8.250 nan 0.000 0.442 121 E N 0.181 120.355 120.200 -0.043 0.000 2.153 121 E HA 0.128 4.478 4.350 0.000 0.000 0.194 121 E C 2.432 178.991 176.600 -0.068 0.000 0.988 121 E CA 1.814 58.185 56.400 -0.048 0.000 0.811 121 E CB -1.199 28.479 29.700 -0.038 0.000 0.746 121 E HN 0.955 nan 8.360 nan 0.000 0.466 122 V N -0.518 119.351 119.914 -0.076 0.000 2.878 122 V HA 0.233 4.353 4.120 0.000 0.000 0.250 122 V C 2.558 178.570 176.094 -0.137 0.000 1.075 122 V CA 1.478 63.709 62.300 -0.114 0.000 1.096 122 V CB -0.107 31.647 31.823 -0.115 0.000 0.724 122 V HN 0.357 nan 8.190 nan 0.000 0.467 123 L N 1.093 122.253 121.223 -0.105 0.000 2.127 123 L HA -0.080 4.260 4.340 0.000 0.000 0.211 123 L C 2.853 179.671 176.870 -0.087 0.000 1.089 123 L CA 2.436 57.217 54.840 -0.098 0.000 0.757 123 L CB -0.979 41.035 42.059 -0.074 0.000 0.899 123 L HN 0.625 nan 8.230 nan 0.000 0.434 124 E N -0.937 119.215 120.200 -0.079 0.000 2.072 124 E HA -0.008 4.342 4.350 0.000 0.000 0.190 124 E C 2.289 178.836 176.600 -0.090 0.000 0.982 124 E CA 1.490 57.849 56.400 -0.069 0.000 0.803 124 E CB -1.288 28.376 29.700 -0.060 0.000 0.755 124 E HN 0.430 nan 8.360 nan 0.000 0.453 125 V N 1.131 120.972 119.914 -0.121 0.000 2.233 125 V HA 0.033 4.153 4.120 0.000 0.000 0.247 125 V C 2.075 178.053 176.094 -0.193 0.000 1.050 125 V CA 1.751 63.946 62.300 -0.174 0.000 1.010 125 V CB -0.692 31.014 31.823 -0.196 0.000 0.637 125 V HN 0.475 nan 8.190 nan 0.000 0.444 126 L N 0.000 121.129 121.223 -0.156 0.000 2.949 126 L HA 0.000 4.340 4.340 0.000 0.000 0.249 126 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 126 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502