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 2qlc_1_E DATA FIRST_RESID 3 DATA SEQUENCE LKVKGARDVF EYMKGRIPDE TKEHLFVLFL STKNQILRHE TITIGTLTAS DATA SEQUENCE LIHPREIFKA AIRESAHSII LVHNHPSGDV QPSNADKQVT SILKKAGDLL DATA SEQUENCE QIELLDHVIV GNNDWFSFRD HALL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.853 176.870 -0.028 0.000 1.165 3 L CA 0.000 54.854 54.840 0.024 0.000 0.813 3 L CB 0.000 42.097 42.059 0.063 0.000 0.961 4 K N 3.050 123.438 120.400 -0.020 0.000 2.227 4 K HA 0.642 4.963 4.320 0.000 0.000 0.280 4 K C -1.261 175.315 176.600 -0.039 0.000 1.041 4 K CA -0.570 55.699 56.287 -0.029 0.000 0.905 4 K CB 1.172 33.663 32.500 -0.015 0.000 1.068 4 K HN 0.553 nan 8.250 nan 0.000 0.470 5 V N 6.185 126.066 119.914 -0.055 0.000 2.408 5 V HA 0.091 4.211 4.120 0.000 0.000 0.267 5 V C 0.588 176.664 176.094 -0.030 0.000 1.047 5 V CA -0.013 62.252 62.300 -0.058 0.000 0.937 5 V CB 1.133 32.907 31.823 -0.082 0.000 0.999 5 V HN 0.864 nan 8.190 nan 0.000 0.472 6 K N 3.139 123.524 120.400 -0.025 0.000 2.287 6 K HA 0.408 4.728 4.320 0.000 0.000 0.199 6 K C 0.851 177.448 176.600 -0.005 0.000 1.061 6 K CA 0.635 56.916 56.287 -0.010 0.000 0.976 6 K CB 0.660 33.157 32.500 -0.005 0.000 0.898 6 K HN 0.794 nan 8.250 nan 0.000 0.492 7 G N -0.948 107.842 108.800 -0.018 0.000 2.788 7 G HA2 0.468 4.428 3.960 0.000 0.000 0.293 7 G HA3 0.468 4.428 3.960 0.000 0.000 0.293 7 G C -0.030 174.840 174.900 -0.050 0.000 1.392 7 G CA -0.206 44.888 45.100 -0.009 0.000 0.810 7 G HN -0.010 nan 8.290 nan 0.000 0.508 8 A N -0.430 122.374 122.820 -0.027 0.000 2.024 8 A HA -0.040 4.280 4.320 0.000 0.000 0.220 8 A C 2.213 179.511 177.584 -0.478 0.000 1.164 8 A CA 1.993 53.965 52.037 -0.110 0.000 0.643 8 A CB -0.390 18.670 19.000 0.100 0.000 0.806 8 A HN 0.551 nan 8.150 nan 0.000 0.451 9 R N -0.042 120.183 120.500 -0.459 0.000 2.096 9 R HA -0.154 4.186 4.340 0.000 0.000 0.235 9 R C 1.081 177.146 176.300 -0.392 0.000 1.127 9 R CA 1.779 57.433 56.100 -0.743 0.000 0.968 9 R CB -0.434 29.706 30.300 -0.267 0.000 0.861 9 R HN 0.495 nan 8.270 nan 0.000 0.440 10 D N 0.123 120.400 120.400 -0.205 0.000 2.144 10 D HA -0.123 4.518 4.640 0.000 0.000 0.199 10 D C 1.971 178.205 176.300 -0.111 0.000 0.984 10 D CA 1.098 55.029 54.000 -0.115 0.000 0.834 10 D CB -0.045 40.708 40.800 -0.078 0.000 0.955 10 D HN 0.111 nan 8.370 nan 0.000 0.465 11 V N 1.133 120.957 119.914 -0.151 0.000 2.295 11 V HA -0.234 3.886 4.120 0.000 0.000 0.246 11 V C 2.203 178.235 176.094 -0.103 0.000 1.049 11 V CA 1.324 63.556 62.300 -0.114 0.000 1.024 11 V CB -0.680 31.085 31.823 -0.097 0.000 0.648 11 V HN 0.074 nan 8.190 nan 0.000 0.447 12 F N 1.466 121.198 119.950 -0.365 0.000 2.069 12 F HA -0.196 4.331 4.527 0.000 0.000 0.298 12 F C 2.561 178.233 175.800 -0.214 0.000 1.113 12 F CA 2.081 59.884 58.000 -0.329 0.000 1.214 12 F CB -0.273 38.343 39.000 -0.640 0.000 0.978 12 F HN 0.118 nan 8.300 nan 0.000 0.474 13 E N -0.402 119.679 120.200 -0.198 0.000 2.085 13 E HA -0.303 4.047 4.350 0.000 0.000 0.194 13 E C 2.050 178.507 176.600 -0.237 0.000 0.994 13 E CA 1.830 58.102 56.400 -0.214 0.000 0.801 13 E CB -1.149 28.517 29.700 -0.057 0.000 0.743 13 E HN 0.688 nan 8.360 nan 0.000 0.453 14 Y N 0.653 120.786 120.300 -0.278 0.000 2.200 14 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 14 Y C 2.173 177.858 175.900 -0.359 0.000 1.137 14 Y CA 1.353 59.294 58.100 -0.265 0.000 1.163 14 Y CB -0.041 38.285 38.460 -0.224 0.000 0.988 14 Y HN -0.095 nan 8.280 nan 0.000 0.518 15 M N 1.580 120.964 119.600 -0.359 0.000 2.549 15 M HA -0.068 4.412 4.480 0.000 0.000 0.260 15 M C 0.397 176.371 176.300 -0.543 0.000 1.076 15 M CA 0.887 55.870 55.300 -0.528 0.000 1.090 15 M CB -1.289 31.056 32.600 -0.425 0.000 1.418 15 M HN 0.265 nan 8.290 nan 0.000 0.486 16 K N 0.227 120.303 120.400 -0.540 0.000 2.349 16 K HA 0.406 4.726 4.320 0.000 0.000 0.289 16 K C 0.867 177.258 176.600 -0.350 0.000 1.064 16 K CA 0.668 56.679 56.287 -0.461 0.000 0.947 16 K CB 0.327 32.508 32.500 -0.532 0.000 1.007 16 K HN 0.260 nan 8.250 nan 0.000 0.478 17 G N 3.487 112.122 108.800 -0.274 0.000 2.194 17 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 17 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 17 G C 0.711 175.475 174.900 -0.226 0.000 0.987 17 G CA 0.073 45.045 45.100 -0.213 0.000 0.635 17 G HN 0.673 nan 8.290 nan 0.000 0.520 18 R N -0.599 119.711 120.500 -0.318 0.000 2.476 18 R HA 0.384 4.724 4.340 0.000 0.000 0.276 18 R C 0.458 176.595 176.300 -0.273 0.000 0.941 18 R CA -0.287 55.620 56.100 -0.321 0.000 1.088 18 R CB 0.632 30.591 30.300 -0.569 0.000 1.216 18 R HN 0.417 nan 8.270 nan 0.000 0.533 19 I N 2.637 123.057 120.570 -0.251 0.000 2.379 19 I HA 0.080 4.250 4.170 0.000 0.000 0.290 19 I C -1.407 174.668 176.117 -0.069 0.000 1.063 19 I CA -1.740 59.464 61.300 -0.161 0.000 1.351 19 I CB 1.258 39.163 38.000 -0.159 0.000 1.410 19 I HN -0.158 nan 8.210 nan 0.000 0.505 20 P HA -0.118 nan 4.420 nan 0.000 0.215 20 P C -0.105 177.251 177.300 0.093 0.000 1.157 20 P CA 1.242 64.388 63.100 0.077 0.000 0.863 20 P CB 0.178 31.981 31.700 0.171 0.000 0.787 21 D N -1.144 119.349 120.400 0.156 0.000 2.473 21 D HA 0.064 4.704 4.640 0.000 0.000 0.253 21 D C 0.783 177.194 176.300 0.185 0.000 1.233 21 D CA -0.321 53.782 54.000 0.172 0.000 0.908 21 D CB 0.604 41.524 40.800 0.201 0.000 1.170 21 D HN -0.254 nan 8.370 nan 0.000 0.558 22 E N 1.163 121.421 120.200 0.096 0.000 2.204 22 E HA -0.132 4.218 4.350 0.000 0.000 0.195 22 E C 1.657 178.328 176.600 0.118 0.000 0.990 22 E CA 1.134 57.587 56.400 0.089 0.000 0.821 22 E CB 0.017 29.747 29.700 0.049 0.000 0.750 22 E HN 0.690 nan 8.360 nan 0.000 0.477 23 T N -1.889 112.732 114.554 0.111 0.000 3.035 23 T HA -0.011 4.339 4.350 0.000 0.000 0.268 23 T C 0.911 175.677 174.700 0.110 0.000 1.109 23 T CA 0.487 62.643 62.100 0.094 0.000 1.119 23 T CB 0.201 69.110 68.868 0.067 0.000 0.900 23 T HN -0.107 nan 8.240 nan 0.000 0.503 24 K N 1.117 121.616 120.400 0.165 0.000 2.156 24 K HA 0.453 4.773 4.320 0.000 0.000 0.250 24 K C -0.373 176.368 176.600 0.235 0.000 0.955 24 K CA -0.731 55.634 56.287 0.129 0.000 0.855 24 K CB 1.874 34.376 32.500 0.004 0.000 1.101 24 K HN 0.261 nan 8.250 nan 0.000 0.434 25 E N 1.631 121.892 120.200 0.102 0.000 2.331 25 E HA 0.129 4.479 4.350 0.000 0.000 0.272 25 E C -1.115 175.525 176.600 0.067 0.000 1.036 25 E CA -0.362 56.133 56.400 0.160 0.000 0.864 25 E CB 0.596 30.361 29.700 0.109 0.000 1.035 25 E HN 0.448 nan 8.360 nan 0.000 0.408 26 H N 1.482 120.564 119.070 0.020 0.000 3.016 26 H HA 0.398 4.954 4.556 0.000 0.000 0.362 26 H C -1.316 173.917 175.328 -0.158 0.000 1.233 26 H CA -0.728 55.217 56.048 -0.172 0.000 1.124 26 H CB 1.064 30.553 29.762 -0.455 0.000 1.850 26 H HN 0.345 nan 8.280 nan 0.000 0.549 27 L N 2.005 123.107 121.223 -0.202 0.000 2.307 27 L HA 0.573 4.914 4.340 0.000 0.000 0.284 27 L C -1.557 175.094 176.870 -0.364 0.000 1.023 27 L CA -0.218 54.507 54.840 -0.192 0.000 0.810 27 L CB 0.186 42.106 42.059 -0.233 0.000 1.231 27 L HN 0.502 nan 8.230 nan 0.000 0.423 28 F N 3.667 123.622 119.950 0.008 0.000 2.561 28 F HA 0.713 5.240 4.527 0.000 0.000 0.321 28 F C -0.251 175.487 175.800 -0.103 0.000 1.065 28 F CA -0.967 57.034 58.000 0.001 0.000 0.934 28 F CB 2.017 41.042 39.000 0.042 0.000 1.215 28 F HN 0.063 nan 8.300 nan 0.000 0.471 29 V N 3.437 123.362 119.914 0.018 0.000 2.555 29 V HA 0.477 4.597 4.120 0.000 0.000 0.302 29 V C -0.753 175.105 176.094 -0.392 0.000 1.038 29 V CA -0.742 61.376 62.300 -0.302 0.000 0.887 29 V CB 1.763 33.243 31.823 -0.571 0.000 0.991 29 V HN 0.413 nan 8.190 nan 0.000 0.434 30 L N 4.563 125.530 121.223 -0.426 0.000 2.307 30 L HA 0.608 4.948 4.340 0.000 0.000 0.284 30 L C -0.678 175.896 176.870 -0.493 0.000 1.023 30 L CA 0.012 54.643 54.840 -0.349 0.000 0.810 30 L CB 1.177 43.090 42.059 -0.245 0.000 1.231 30 L HN 0.421 nan 8.230 nan 0.000 0.423 31 F N 4.035 123.980 119.950 -0.009 0.000 2.411 31 F HA 0.591 5.118 4.527 0.000 0.000 0.352 31 F C -0.251 175.543 175.800 -0.010 0.000 1.123 31 F CA -0.650 57.347 58.000 -0.005 0.000 1.044 31 F CB 1.195 40.198 39.000 0.005 0.000 1.135 31 F HN 0.107 nan 8.300 nan 0.000 0.461 32 L N 2.218 123.534 121.223 0.155 0.000 2.334 32 L HA 0.562 4.902 4.340 0.000 0.000 0.273 32 L C 0.384 177.329 176.870 0.125 0.000 1.013 32 L CA -0.581 54.313 54.840 0.090 0.000 0.816 32 L CB 1.920 44.010 42.059 0.051 0.000 1.278 32 L HN 0.677 nan 8.230 nan 0.000 0.431 33 S N -0.782 114.966 115.700 0.081 0.000 2.641 33 S HA 0.131 4.601 4.470 0.000 0.000 0.261 33 S C 1.253 175.886 174.600 0.055 0.000 1.257 33 S CA 0.248 58.488 58.200 0.066 0.000 0.983 33 S CB 0.385 63.599 63.200 0.023 0.000 0.990 33 S HN 0.791 nan 8.310 nan 0.000 0.572 34 T N -2.299 112.218 114.554 -0.062 0.000 3.051 34 T HA 0.083 4.433 4.350 0.000 0.000 0.269 34 T C 0.849 175.460 174.700 -0.147 0.000 1.127 34 T CA 0.794 62.714 62.100 -0.300 0.000 1.107 34 T CB -0.477 68.165 68.868 -0.377 0.000 0.898 34 T HN 0.665 nan 8.240 nan 0.000 0.517 35 K N 0.855 121.221 120.400 -0.056 0.000 2.564 35 K HA 0.313 4.633 4.320 0.000 0.000 0.205 35 K C 0.026 176.622 176.600 -0.007 0.000 1.053 35 K CA -0.302 55.966 56.287 -0.031 0.000 1.072 35 K CB 0.135 32.617 32.500 -0.031 0.000 0.822 35 K HN 0.325 nan 8.250 nan 0.000 0.497 36 N N 1.627 120.334 118.700 0.012 0.000 2.782 36 N HA -0.156 4.584 4.740 0.000 0.000 0.251 36 N C -0.773 174.727 175.510 -0.017 0.000 1.101 36 N CA 0.293 53.349 53.050 0.009 0.000 0.764 36 N CB -0.278 38.213 38.487 0.006 0.000 1.122 36 N HN 0.272 nan 8.380 nan 0.000 0.561 37 Q N 0.800 120.593 119.800 -0.011 0.000 2.314 37 Q HA 0.254 4.594 4.340 0.000 0.000 0.258 37 Q C 0.458 176.437 176.000 -0.034 0.000 0.954 37 Q CA 0.228 56.018 55.803 -0.022 0.000 0.890 37 Q CB 0.909 29.645 28.738 -0.004 0.000 1.210 37 Q HN 0.336 nan 8.270 nan 0.000 0.410 38 I N 3.869 124.386 120.570 -0.090 0.000 2.436 38 I HA -0.086 4.085 4.170 0.000 0.000 0.289 38 I C 1.315 177.423 176.117 -0.014 0.000 1.083 38 I CA 0.079 61.303 61.300 -0.127 0.000 1.372 38 I CB 0.394 38.145 38.000 -0.416 0.000 1.408 38 I HN 0.487 nan 8.210 nan 0.000 0.516 39 L N 6.004 127.260 121.223 0.054 0.000 2.270 39 L HA 0.202 4.542 4.340 0.000 0.000 0.210 39 L C 1.063 178.005 176.870 0.120 0.000 1.104 39 L CA 0.580 55.470 54.840 0.083 0.000 0.804 39 L CB -0.192 41.922 42.059 0.091 0.000 0.937 39 L HN 0.611 nan 8.230 nan 0.000 0.450 40 R N -0.885 119.726 120.500 0.185 0.000 2.825 40 R HA 0.257 4.597 4.340 0.000 0.000 0.274 40 R C -1.759 174.747 176.300 0.343 0.000 1.026 40 R CA -0.667 55.577 56.100 0.240 0.000 0.867 40 R CB 1.265 31.692 30.300 0.211 0.000 1.268 40 R HN 0.202 nan 8.270 nan 0.000 0.491 41 H N -0.376 118.841 119.070 0.245 0.000 2.946 41 H HA 0.697 5.253 4.556 0.000 0.000 0.365 41 H C -1.517 173.967 175.328 0.259 0.000 1.197 41 H CA -0.697 55.468 56.048 0.195 0.000 1.131 41 H CB 1.982 31.851 29.762 0.177 0.000 1.849 41 H HN 0.736 nan 8.280 nan 0.000 0.555 42 E N 0.305 120.648 120.200 0.239 0.000 2.407 42 E HA 0.355 4.705 4.350 0.000 0.000 0.279 42 E C -1.371 175.367 176.600 0.230 0.000 1.012 42 E CA -1.282 55.222 56.400 0.173 0.000 0.800 42 E CB 1.754 31.548 29.700 0.157 0.000 1.276 42 E HN 0.565 nan 8.360 nan 0.000 0.452 43 T N 1.997 116.617 114.554 0.109 0.000 2.832 43 T HA 0.252 4.602 4.350 0.000 0.000 0.296 43 T C 1.001 175.646 174.700 -0.093 0.000 0.968 43 T CA -0.137 61.889 62.100 -0.123 0.000 1.107 43 T CB 0.423 69.202 68.868 -0.148 0.000 0.916 43 T HN 0.401 nan 8.240 nan 0.000 0.517 44 I N 1.362 121.842 120.570 -0.149 0.000 2.368 44 I HA 0.068 4.238 4.170 0.000 0.000 0.238 44 I C 1.506 177.547 176.117 -0.128 0.000 1.076 44 I CA 0.600 61.833 61.300 -0.112 0.000 1.397 44 I CB 0.123 38.042 38.000 -0.134 0.000 1.141 44 I HN 0.459 nan 8.210 nan 0.000 0.430 45 T N -0.310 114.138 114.554 -0.178 0.000 2.942 45 T HA 0.548 4.898 4.350 0.000 0.000 0.289 45 T C 0.643 175.214 174.700 -0.214 0.000 1.044 45 T CA -0.540 61.459 62.100 -0.170 0.000 1.023 45 T CB 1.815 70.579 68.868 -0.173 0.000 1.123 45 T HN 0.023 nan 8.240 nan 0.000 0.512 46 I N 0.429 120.870 120.570 -0.215 0.000 3.673 46 I HA 0.275 4.446 4.170 0.000 0.000 0.281 46 I C 1.886 177.842 176.117 -0.268 0.000 1.182 46 I CA 0.021 61.115 61.300 -0.344 0.000 1.391 46 I CB -0.287 37.513 38.000 -0.332 0.000 1.383 46 I HN 0.691 nan 8.210 nan 0.000 0.456 47 G N 0.796 109.500 108.800 -0.159 0.000 2.935 47 G HA2 0.012 3.973 3.960 0.000 0.000 0.157 47 G HA3 0.012 3.973 3.960 0.000 0.000 0.157 47 G C 0.003 174.873 174.900 -0.049 0.000 1.712 47 G CA 0.080 45.122 45.100 -0.096 0.000 1.071 47 G HN 0.113 nan 8.290 nan 0.000 0.539 48 T N 1.431 115.974 114.554 -0.020 0.000 2.727 48 T HA 0.236 4.586 4.350 0.000 0.000 0.295 48 T C 0.289 174.979 174.700 -0.017 0.000 0.915 48 T CA -0.325 61.785 62.100 0.017 0.000 1.066 48 T CB 0.743 69.628 68.868 0.028 0.000 0.891 48 T HN 0.368 nan 8.240 nan 0.000 0.516 49 L N 5.699 126.905 121.223 -0.030 0.000 2.776 49 L HA 0.012 4.352 4.340 0.000 0.000 0.283 49 L C 0.125 176.960 176.870 -0.059 0.000 1.194 49 L CA 1.204 55.977 54.840 -0.112 0.000 0.947 49 L CB -0.433 41.491 42.059 -0.224 0.000 1.255 49 L HN 0.633 nan 8.230 nan 0.000 0.481 50 T N 4.860 119.365 114.554 -0.081 0.000 2.881 50 T HA 0.526 4.876 4.350 0.000 0.000 0.290 50 T C 1.148 175.796 174.700 -0.087 0.000 1.000 50 T CA -0.090 61.974 62.100 -0.060 0.000 0.978 50 T CB 1.733 70.572 68.868 -0.048 0.000 0.997 50 T HN 0.676 nan 8.240 nan 0.000 0.443 51 A N 2.542 125.324 122.820 -0.064 0.000 1.958 51 A HA -0.150 4.170 4.320 0.000 0.000 0.221 51 A C 2.362 179.884 177.584 -0.104 0.000 1.178 51 A CA 2.405 54.397 52.037 -0.074 0.000 0.642 51 A CB -0.961 18.017 19.000 -0.035 0.000 0.816 51 A HN 0.934 nan 8.150 nan 0.000 0.453 52 S N -0.265 115.384 115.700 -0.084 0.000 2.481 52 S HA 0.006 4.476 4.470 0.000 0.000 0.231 52 S C 1.265 175.761 174.600 -0.174 0.000 0.996 52 S CA 1.124 59.273 58.200 -0.085 0.000 0.942 52 S CB -0.517 62.667 63.200 -0.028 0.000 0.768 52 S HN 0.708 nan 8.310 nan 0.000 0.520 53 L N -0.812 120.281 121.223 -0.215 0.000 2.607 53 L HA 0.565 4.905 4.340 0.000 0.000 0.228 53 L C -0.211 176.345 176.870 -0.522 0.000 1.123 53 L CA -0.490 54.167 54.840 -0.305 0.000 0.890 53 L CB -0.897 41.084 42.059 -0.131 0.000 1.103 53 L HN 0.090 nan 8.230 nan 0.000 0.468 54 I N 1.559 121.843 120.570 -0.476 0.000 2.325 54 I HA 0.279 4.449 4.170 0.000 0.000 0.291 54 I C -0.386 175.441 176.117 -0.484 0.000 1.019 54 I CA -0.612 60.453 61.300 -0.393 0.000 1.302 54 I CB -0.154 37.714 38.000 -0.220 0.000 1.401 54 I HN 0.246 nan 8.210 nan 0.000 0.485 55 H N 7.192 126.249 119.070 -0.021 0.000 2.685 55 H HA 0.296 4.852 4.556 0.000 0.000 0.307 55 H C -1.730 173.616 175.328 0.031 0.000 1.017 55 H CA -1.511 54.541 56.048 0.007 0.000 1.237 55 H CB 1.153 30.918 29.762 0.005 0.000 1.409 55 H HN 0.334 nan 8.280 nan 0.000 0.488 56 P HA -0.267 nan 4.420 nan 0.000 0.216 56 P C 1.778 179.261 177.300 0.306 0.000 1.154 56 P CA 1.213 64.478 63.100 0.275 0.000 0.865 56 P CB 0.344 32.214 31.700 0.283 0.000 0.789 57 R N 0.278 120.903 120.500 0.209 0.000 2.133 57 R HA -0.226 4.114 4.340 0.000 0.000 0.247 57 R C 1.884 178.261 176.300 0.129 0.000 1.151 57 R CA 1.928 58.119 56.100 0.151 0.000 0.971 57 R CB -0.291 30.061 30.300 0.087 0.000 0.866 57 R HN 0.297 nan 8.270 nan 0.000 0.447 58 E N -0.460 119.809 120.200 0.115 0.000 2.102 58 E HA -0.048 4.302 4.350 0.000 0.000 0.190 58 E C 2.086 178.714 176.600 0.047 0.000 0.971 58 E CA 0.835 57.278 56.400 0.072 0.000 0.821 58 E CB 0.046 29.795 29.700 0.082 0.000 0.777 58 E HN 0.348 nan 8.360 nan 0.000 0.460 59 I N 0.400 120.968 120.570 -0.002 0.000 2.202 59 I HA -0.234 3.936 4.170 0.000 0.000 0.242 59 I C 1.807 177.826 176.117 -0.163 0.000 1.091 59 I CA 1.176 62.396 61.300 -0.134 0.000 1.368 59 I CB -0.139 37.632 38.000 -0.382 0.000 1.058 59 I HN 0.034 nan 8.210 nan 0.000 0.410 60 F N 0.867 120.877 119.950 0.099 0.000 2.456 60 F HA -0.052 4.475 4.527 0.000 0.000 0.298 60 F C 2.425 178.244 175.800 0.032 0.000 1.104 60 F CA 0.926 58.972 58.000 0.076 0.000 1.435 60 F CB -0.521 38.508 39.000 0.048 0.000 1.078 60 F HN -0.085 nan 8.300 nan 0.000 0.546 61 K N 0.574 121.064 120.400 0.150 0.000 2.026 61 K HA -0.160 4.160 4.320 0.000 0.000 0.208 61 K C 2.298 178.885 176.600 -0.022 0.000 1.048 61 K CA 1.259 57.581 56.287 0.058 0.000 0.929 61 K CB -0.263 32.258 32.500 0.036 0.000 0.713 61 K HN 0.201 nan 8.250 nan 0.000 0.439 62 A N 0.891 123.673 122.820 -0.063 0.000 1.930 62 A HA -0.084 4.236 4.320 0.000 0.000 0.217 62 A C 2.273 179.527 177.584 -0.550 0.000 1.175 62 A CA 1.776 53.661 52.037 -0.253 0.000 0.627 62 A CB -0.678 18.220 19.000 -0.170 0.000 0.815 62 A HN 0.464 nan 8.150 nan 0.000 0.443 63 A N -0.012 122.619 122.820 -0.315 0.000 1.902 63 A HA -0.074 4.247 4.320 0.000 0.000 0.217 63 A C 2.114 179.654 177.584 -0.073 0.000 1.181 63 A CA 1.523 53.456 52.037 -0.173 0.000 0.623 63 A CB -0.582 18.610 19.000 0.319 0.000 0.818 63 A HN 0.491 nan 8.150 nan 0.000 0.443 64 I N -1.060 119.514 120.570 0.007 0.000 2.252 64 I HA -0.229 3.941 4.170 0.000 0.000 0.245 64 I C 2.689 178.779 176.117 -0.045 0.000 1.102 64 I CA 1.558 62.865 61.300 0.012 0.000 1.385 64 I CB -0.301 37.725 38.000 0.043 0.000 1.064 64 I HN 0.370 nan 8.210 nan 0.000 0.414 65 R N 1.030 121.475 120.500 -0.091 0.000 2.120 65 R HA -0.173 4.167 4.340 0.000 0.000 0.234 65 R C 1.673 177.895 176.300 -0.130 0.000 1.123 65 R CA 1.334 57.371 56.100 -0.104 0.000 0.975 65 R CB 0.026 30.254 30.300 -0.121 0.000 0.866 65 R HN 0.268 nan 8.270 nan 0.000 0.446 66 E N 0.312 120.386 120.200 -0.210 0.000 2.502 66 E HA 0.020 4.370 4.350 0.000 0.000 0.194 66 E C 0.120 176.679 176.600 -0.068 0.000 1.062 66 E CA 0.338 56.631 56.400 -0.178 0.000 0.867 66 E CB 0.370 29.870 29.700 -0.333 0.000 0.888 66 E HN 0.220 nan 8.360 nan 0.000 0.510 67 S N -0.109 115.567 115.700 -0.039 0.000 3.581 67 S HA -0.219 4.251 4.470 0.000 0.000 0.354 67 S C 0.394 175.030 174.600 0.060 0.000 1.059 67 S CA 0.449 58.658 58.200 0.015 0.000 1.060 67 S CB -1.751 61.456 63.200 0.013 0.000 0.908 67 S HN 0.509 nan 8.310 nan 0.000 0.475 68 A N 0.433 123.300 122.820 0.078 0.000 2.477 68 A HA 0.352 4.672 4.320 0.000 0.000 0.246 68 A C 1.060 178.759 177.584 0.191 0.000 1.078 68 A CA 0.227 52.362 52.037 0.163 0.000 0.770 68 A CB 0.127 19.288 19.000 0.268 0.000 1.011 68 A HN 0.677 nan 8.150 nan 0.000 0.494 69 H N 1.629 120.753 119.070 0.089 0.000 2.415 69 H HA 0.036 4.592 4.556 0.000 0.000 0.297 69 H C 0.542 175.926 175.328 0.092 0.000 1.048 69 H CA 1.435 57.528 56.048 0.074 0.000 1.365 69 H CB 0.405 30.197 29.762 0.050 0.000 1.421 69 H HN 0.808 nan 8.280 nan 0.000 0.533 70 S N -0.099 115.652 115.700 0.086 0.000 2.625 70 S HA 0.502 4.972 4.470 0.000 0.000 0.271 70 S C -0.667 173.982 174.600 0.082 0.000 1.161 70 S CA -0.875 57.348 58.200 0.039 0.000 0.820 70 S CB 2.139 65.339 63.200 0.000 0.000 1.137 70 S HN 0.325 nan 8.310 nan 0.000 0.470 71 I N -1.421 119.170 120.570 0.035 0.000 2.785 71 I HA 0.757 4.927 4.170 0.000 0.000 0.302 71 I C -1.353 174.711 176.117 -0.088 0.000 1.069 71 I CA -1.428 59.828 61.300 -0.074 0.000 1.045 71 I CB 1.716 39.628 38.000 -0.148 0.000 1.236 71 I HN 0.658 nan 8.210 nan 0.000 0.429 72 I N 4.639 125.121 120.570 -0.147 0.000 2.465 72 I HA 0.418 4.588 4.170 0.000 0.000 0.291 72 I C -0.602 175.437 176.117 -0.130 0.000 1.014 72 I CA -0.664 60.577 61.300 -0.099 0.000 1.093 72 I CB 2.219 40.177 38.000 -0.071 0.000 1.267 72 I HN 0.445 nan 8.210 nan 0.000 0.431 73 L N 6.314 127.476 121.223 -0.100 0.000 2.334 73 L HA 0.598 4.938 4.340 0.000 0.000 0.277 73 L C -0.737 176.199 176.870 0.110 0.000 1.075 73 L CA -0.740 54.030 54.840 -0.118 0.000 0.804 73 L CB 1.654 43.459 42.059 -0.423 0.000 1.174 73 L HN 0.278 nan 8.230 nan 0.000 0.438 74 V N 1.850 121.869 119.914 0.175 0.000 2.623 74 V HA 0.327 4.448 4.120 0.000 0.000 0.304 74 V C -0.845 175.516 176.094 0.445 0.000 1.054 74 V CA -0.634 61.854 62.300 0.313 0.000 0.882 74 V CB 1.802 33.737 31.823 0.186 0.000 1.002 74 V HN 0.712 nan 8.190 nan 0.000 0.424 75 H N 4.224 123.487 119.070 0.321 0.000 2.589 75 H HA 0.552 5.109 4.556 0.000 0.000 0.335 75 H C -0.376 175.034 175.328 0.136 0.000 1.019 75 H CA -0.594 55.584 56.048 0.216 0.000 1.213 75 H CB 1.502 31.414 29.762 0.250 0.000 1.472 75 H HN 0.892 nan 8.280 nan 0.000 0.508 76 N N 3.366 122.184 118.700 0.197 0.000 2.405 76 N HA 0.201 4.941 4.740 0.000 0.000 0.299 76 N C -1.363 174.005 175.510 -0.237 0.000 1.075 76 N CA -0.720 52.347 53.050 0.028 0.000 0.884 76 N CB 1.518 40.103 38.487 0.162 0.000 1.194 76 N HN 0.483 nan 8.380 nan 0.000 0.491 77 H N 1.195 120.254 119.070 -0.019 0.000 2.466 77 H HA 0.235 4.791 4.556 0.000 0.000 0.338 77 H C -1.704 173.654 175.328 0.050 0.000 1.091 77 H CA -1.714 54.331 56.048 -0.004 0.000 1.207 77 H CB 1.943 31.662 29.762 -0.072 0.000 1.466 77 H HN 0.605 nan 8.280 nan 0.000 0.493 78 P HA -0.176 nan 4.420 nan 0.000 0.218 78 P C 1.541 178.905 177.300 0.105 0.000 1.148 78 P CA 1.407 64.585 63.100 0.130 0.000 0.822 78 P CB 0.212 31.981 31.700 0.115 0.000 0.784 79 S N -1.550 114.213 115.700 0.106 0.000 2.500 79 S HA 0.031 4.501 4.470 0.000 0.000 0.239 79 S C 1.890 176.514 174.600 0.040 0.000 0.989 79 S CA 1.090 59.319 58.200 0.048 0.000 0.951 79 S CB -1.536 61.662 63.200 -0.003 0.000 0.759 79 S HN 0.332 nan 8.310 nan 0.000 0.523 80 G N 0.739 109.586 108.800 0.077 0.000 2.267 80 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 80 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 80 G C -0.117 174.812 174.900 0.048 0.000 0.998 80 G CA 0.258 45.401 45.100 0.072 0.000 0.620 80 G HN 0.659 nan 8.290 nan 0.000 0.529 81 D N 0.623 121.019 120.400 -0.007 0.000 2.390 81 D HA 0.403 5.043 4.640 0.000 0.000 0.249 81 D C 1.676 177.950 176.300 -0.043 0.000 1.144 81 D CA 0.514 54.474 54.000 -0.067 0.000 0.880 81 D CB 1.443 42.153 40.800 -0.151 0.000 1.182 81 D HN 0.759 nan 8.370 nan 0.000 0.451 82 V N 0.954 120.843 119.914 -0.041 0.000 3.542 82 V HA 0.248 4.368 4.120 0.000 0.000 0.296 82 V C 0.359 176.326 176.094 -0.211 0.000 1.364 82 V CA -0.323 61.976 62.300 -0.001 0.000 1.118 82 V CB -0.080 31.799 31.823 0.094 0.000 0.972 82 V HN 0.307 nan 8.190 nan 0.000 0.430 83 Q N 3.053 122.670 119.800 -0.306 0.000 2.314 83 Q HA 0.391 4.731 4.340 0.000 0.000 0.258 83 Q C -2.501 173.218 176.000 -0.469 0.000 0.954 83 Q CA -1.911 53.578 55.803 -0.525 0.000 0.890 83 Q CB 1.180 29.709 28.738 -0.347 0.000 1.210 83 Q HN 0.367 nan 8.270 nan 0.000 0.410 84 P HA 0.024 nan 4.420 nan 0.000 0.276 84 P C -0.221 177.014 177.300 -0.108 0.000 1.243 84 P CA -0.071 62.865 63.100 -0.273 0.000 0.768 84 P CB 0.784 32.222 31.700 -0.437 0.000 0.856 85 S N 2.577 118.307 115.700 0.050 0.000 2.641 85 S HA 0.099 4.569 4.470 0.000 0.000 0.261 85 S C 1.151 175.810 174.600 0.098 0.000 1.257 85 S CA -0.161 58.076 58.200 0.062 0.000 0.983 85 S CB 0.088 63.360 63.200 0.120 0.000 0.990 85 S HN 0.359 nan 8.310 nan 0.000 0.572 86 N N -0.128 118.617 118.700 0.075 0.000 2.416 86 N HA 0.165 4.905 4.740 0.000 0.000 0.177 86 N C 1.739 177.308 175.510 0.099 0.000 1.036 86 N CA 0.814 53.913 53.050 0.082 0.000 0.901 86 N CB -0.374 38.143 38.487 0.050 0.000 0.976 86 N HN 0.702 nan 8.380 nan 0.000 0.444 87 A N 0.639 123.518 122.820 0.099 0.000 1.873 87 A HA -0.152 4.168 4.320 0.000 0.000 0.215 87 A C 1.744 179.391 177.584 0.106 0.000 1.186 87 A CA 1.462 53.548 52.037 0.082 0.000 0.616 87 A CB -0.492 18.552 19.000 0.073 0.000 0.823 87 A HN 0.214 nan 8.150 nan 0.000 0.442 88 D N -0.108 120.412 120.400 0.200 0.000 2.133 88 D HA -0.173 4.467 4.640 0.000 0.000 0.195 88 D C 1.888 178.361 176.300 0.289 0.000 0.997 88 D CA 1.688 55.873 54.000 0.309 0.000 0.840 88 D CB -0.203 40.893 40.800 0.494 0.000 0.947 88 D HN 0.500 nan 8.370 nan 0.000 0.452 89 K N 0.244 120.834 120.400 0.317 0.000 2.155 89 K HA -0.107 4.213 4.320 0.000 0.000 0.203 89 K C 2.313 179.020 176.600 0.178 0.000 1.052 89 K CA 0.828 57.315 56.287 0.334 0.000 0.948 89 K CB 0.028 32.686 32.500 0.264 0.000 0.728 89 K HN 0.332 nan 8.250 nan 0.000 0.448 90 Q N 0.629 120.495 119.800 0.111 0.000 2.163 90 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 90 Q C 2.159 178.171 176.000 0.020 0.000 0.954 90 Q CA 1.295 57.134 55.803 0.060 0.000 0.851 90 Q CB -0.489 28.274 28.738 0.042 0.000 0.928 90 Q HN 0.237 nan 8.270 nan 0.000 0.459 91 V N 0.246 120.153 119.914 -0.012 0.000 2.343 91 V HA -0.215 3.905 4.120 0.000 0.000 0.247 91 V C 2.068 178.104 176.094 -0.098 0.000 1.051 91 V CA 2.294 64.546 62.300 -0.081 0.000 1.036 91 V CB -1.303 30.428 31.823 -0.153 0.000 0.654 91 V HN 0.349 nan 8.190 nan 0.000 0.451 92 T N 0.151 114.649 114.554 -0.094 0.000 2.759 92 T HA -0.189 4.161 4.350 0.000 0.000 0.269 92 T C 2.093 176.794 174.700 0.001 0.000 1.042 92 T CA 2.134 64.173 62.100 -0.101 0.000 1.140 92 T CB -0.462 68.342 68.868 -0.106 0.000 0.864 92 T HN 0.659 nan 8.240 nan 0.000 0.455 93 S N 0.139 115.865 115.700 0.042 0.000 2.406 93 S HA 0.056 4.526 4.470 0.000 0.000 0.228 93 S C 1.978 176.603 174.600 0.041 0.000 1.020 93 S CA 0.462 58.696 58.200 0.058 0.000 0.965 93 S CB -0.356 62.885 63.200 0.068 0.000 0.798 93 S HN 0.450 nan 8.310 nan 0.000 0.488 94 I N 1.151 121.737 120.570 0.026 0.000 2.233 94 I HA -0.124 4.046 4.170 0.000 0.000 0.243 94 I C 2.020 178.178 176.117 0.069 0.000 1.093 94 I CA 1.042 62.362 61.300 0.035 0.000 1.380 94 I CB -0.261 37.749 38.000 0.016 0.000 1.067 94 I HN 0.277 nan 8.210 nan 0.000 0.413 95 L N 0.576 121.833 121.223 0.057 0.000 2.217 95 L HA -0.174 4.166 4.340 0.000 0.000 0.211 95 L C 2.569 179.532 176.870 0.156 0.000 1.107 95 L CA 1.089 56.011 54.840 0.137 0.000 0.783 95 L CB -0.571 41.492 42.059 0.007 0.000 0.919 95 L HN 0.264 nan 8.230 nan 0.000 0.442 96 K N 1.118 121.565 120.400 0.078 0.000 2.031 96 K HA -0.165 4.155 4.320 0.000 0.000 0.205 96 K C 2.045 178.676 176.600 0.051 0.000 1.049 96 K CA 1.288 57.617 56.287 0.070 0.000 0.939 96 K CB 0.145 32.682 32.500 0.062 0.000 0.717 96 K HN 0.207 nan 8.250 nan 0.000 0.438 97 K N 0.257 120.681 120.400 0.040 0.000 2.062 97 K HA 0.006 4.326 4.320 0.000 0.000 0.205 97 K C 2.215 178.800 176.600 -0.026 0.000 1.051 97 K CA 0.961 57.255 56.287 0.011 0.000 0.941 97 K CB -0.142 32.367 32.500 0.015 0.000 0.719 97 K HN 0.167 nan 8.250 nan 0.000 0.440 98 A N 1.605 124.416 122.820 -0.015 0.000 1.892 98 A HA -0.159 4.161 4.320 0.000 0.000 0.218 98 A C 2.457 179.835 177.584 -0.344 0.000 1.188 98 A CA 2.144 54.108 52.037 -0.123 0.000 0.631 98 A CB -1.436 17.584 19.000 0.032 0.000 0.822 98 A HN 0.437 nan 8.150 nan 0.000 0.447 99 G N -0.590 108.111 108.800 -0.164 0.000 2.408 99 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 99 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 99 G C 1.162 175.980 174.900 -0.138 0.000 1.150 99 G CA 1.134 46.132 45.100 -0.169 0.000 0.776 99 G HN 0.470 nan 8.290 nan 0.000 0.542 100 D N 0.292 120.646 120.400 -0.076 0.000 2.097 100 D HA -0.112 4.528 4.640 0.000 0.000 0.195 100 D C 2.432 178.679 176.300 -0.088 0.000 0.989 100 D CA 0.763 54.726 54.000 -0.061 0.000 0.827 100 D CB -0.374 40.409 40.800 -0.029 0.000 0.966 100 D HN 0.249 nan 8.370 nan 0.000 0.456 101 L N 0.696 121.852 121.223 -0.111 0.000 2.012 101 L HA -0.145 4.195 4.340 0.000 0.000 0.210 101 L C 2.032 178.820 176.870 -0.137 0.000 1.073 101 L CA 1.615 56.388 54.840 -0.112 0.000 0.748 101 L CB -0.531 41.458 42.059 -0.118 0.000 0.891 101 L HN 0.009 nan 8.230 nan 0.000 0.431 102 L N -1.041 120.049 121.223 -0.222 0.000 2.554 102 L HA 0.028 4.368 4.340 0.000 0.000 0.226 102 L C 0.958 177.740 176.870 -0.147 0.000 1.137 102 L CA 0.300 55.006 54.840 -0.224 0.000 0.863 102 L CB -0.261 41.545 42.059 -0.421 0.000 0.985 102 L HN 0.443 nan 8.230 nan 0.000 0.451 103 Q N 0.078 119.803 119.800 -0.125 0.000 2.494 103 Q HA -0.192 4.149 4.340 0.000 0.000 0.272 103 Q C -0.276 175.662 176.000 -0.102 0.000 1.145 103 Q CA 0.571 56.319 55.803 -0.092 0.000 0.943 103 Q CB -1.415 27.289 28.738 -0.056 0.000 1.338 103 Q HN 0.492 nan 8.270 nan 0.000 0.492 104 I N 1.119 121.640 120.570 -0.082 0.000 2.621 104 I HA 0.171 4.341 4.170 0.000 0.000 0.276 104 I C 0.411 176.573 176.117 0.075 0.000 1.118 104 I CA -0.367 60.943 61.300 0.017 0.000 1.159 104 I CB 0.918 39.041 38.000 0.205 0.000 1.357 104 I HN 0.134 nan 8.210 nan 0.000 0.513 105 E N 4.910 125.092 120.200 -0.029 0.000 2.384 105 E HA 0.078 4.428 4.350 0.000 0.000 0.266 105 E C -0.551 176.079 176.600 0.051 0.000 1.012 105 E CA -0.730 55.671 56.400 0.002 0.000 0.901 105 E CB 1.256 30.931 29.700 -0.042 0.000 0.967 105 E HN 0.391 nan 8.360 nan 0.000 0.435 106 L N 6.698 127.966 121.223 0.074 0.000 2.515 106 L HA 0.037 4.377 4.340 0.000 0.000 0.281 106 L C 0.622 177.515 176.870 0.039 0.000 1.131 106 L CA 0.430 55.301 54.840 0.050 0.000 0.905 106 L CB 0.111 42.199 42.059 0.047 0.000 1.246 106 L HN 0.838 nan 8.230 nan 0.000 0.463 107 L N 2.453 123.693 121.223 0.028 0.000 2.056 107 L HA 0.031 4.371 4.340 0.000 0.000 0.207 107 L C 0.349 177.256 176.870 0.062 0.000 1.078 107 L CA 1.123 55.986 54.840 0.039 0.000 0.749 107 L CB -0.100 41.977 42.059 0.029 0.000 0.901 107 L HN 0.695 nan 8.230 nan 0.000 0.433 108 D N -2.922 117.516 120.400 0.064 0.000 2.648 108 D HA 0.200 4.840 4.640 0.000 0.000 0.244 108 D C -1.444 174.934 176.300 0.130 0.000 1.244 108 D CA -0.496 53.574 54.000 0.118 0.000 0.772 108 D CB 1.361 42.234 40.800 0.121 0.000 1.379 108 D HN 0.015 nan 8.370 nan 0.000 0.428 109 H N 1.141 120.226 119.070 0.026 0.000 2.539 109 H HA 0.614 5.170 4.556 0.000 0.000 0.332 109 H C -1.261 174.172 175.328 0.176 0.000 1.031 109 H CA -0.752 55.249 56.048 -0.078 0.000 1.206 109 H CB 1.105 30.529 29.762 -0.562 0.000 1.446 109 H HN 0.019 nan 8.280 nan 0.000 0.496 110 V N 7.697 127.819 119.914 0.347 0.000 2.409 110 V HA 0.232 4.352 4.120 0.000 0.000 0.291 110 V C 0.214 176.492 176.094 0.307 0.000 1.020 110 V CA -0.687 61.805 62.300 0.320 0.000 0.848 110 V CB 1.425 33.393 31.823 0.241 0.000 0.990 110 V HN 0.671 nan 8.190 nan 0.000 0.430 111 I N 5.880 126.649 120.570 0.330 0.000 2.312 111 I HA 0.377 4.547 4.170 0.000 0.000 0.291 111 I C 0.047 176.367 176.117 0.338 0.000 1.031 111 I CA -0.583 60.882 61.300 0.276 0.000 1.293 111 I CB 1.479 39.600 38.000 0.201 0.000 1.403 111 I HN 0.520 nan 8.210 nan 0.000 0.484 112 V N 3.351 123.442 119.914 0.294 0.000 2.532 112 V HA 0.969 5.089 4.120 0.000 0.000 0.295 112 V C 0.236 176.504 176.094 0.290 0.000 1.041 112 V CA -0.128 62.395 62.300 0.373 0.000 0.926 112 V CB 1.096 33.109 31.823 0.317 0.000 0.992 112 V HN 0.823 nan 8.190 nan 0.000 0.457 113 G N 2.426 111.437 108.800 0.351 0.000 3.291 113 G HA2 0.275 4.235 3.960 0.000 0.000 0.173 113 G HA3 0.275 4.235 3.960 0.000 0.000 0.173 113 G C 0.281 175.375 174.900 0.324 0.000 1.099 113 G CA 0.227 45.478 45.100 0.252 0.000 0.794 113 G HN 0.716 nan 8.290 nan 0.000 0.651 114 N N 0.371 119.212 118.700 0.234 0.000 2.143 114 N HA -0.020 4.720 4.740 0.000 0.000 0.190 114 N C 0.540 176.256 175.510 0.343 0.000 1.058 114 N CA 1.018 54.203 53.050 0.225 0.000 0.860 114 N CB -0.117 38.445 38.487 0.125 0.000 1.044 114 N HN 0.323 nan 8.380 nan 0.000 0.445 115 N N 0.885 119.715 118.700 0.215 0.000 2.598 115 N HA 0.176 4.917 4.740 0.000 0.000 0.309 115 N C -1.336 174.113 175.510 -0.102 0.000 1.645 115 N CA -0.180 52.985 53.050 0.192 0.000 0.936 115 N CB 0.929 39.487 38.487 0.119 0.000 1.323 115 N HN 0.325 nan 8.380 nan 0.000 0.497 116 D N 0.329 120.659 120.400 -0.117 0.000 2.622 116 D HA 0.566 5.207 4.640 0.000 0.000 0.255 116 D C -1.494 174.833 176.300 0.046 0.000 1.246 116 D CA -0.328 53.524 54.000 -0.246 0.000 0.795 116 D CB 1.769 42.479 40.800 -0.150 0.000 1.369 116 D HN 0.102 nan 8.370 nan 0.000 0.425 117 W N 1.086 122.319 121.300 -0.112 0.000 2.989 117 W HA 0.687 5.347 4.660 0.000 0.000 0.344 117 W C -2.252 174.352 176.519 0.142 0.000 1.233 117 W CA -1.290 56.092 57.345 0.060 0.000 1.187 117 W CB 0.619 30.123 29.460 0.074 0.000 1.443 117 W HN 0.296 nan 8.180 nan 0.000 0.573 118 F N 2.514 122.603 119.950 0.231 0.000 2.557 118 F HA 0.633 5.160 4.527 0.000 0.000 0.316 118 F C -0.758 175.224 175.800 0.303 0.000 1.141 118 F CA -0.731 57.332 58.000 0.105 0.000 0.922 118 F CB 1.948 40.900 39.000 -0.080 0.000 1.194 118 F HN 0.539 nan 8.300 nan 0.000 0.443 119 S N 5.378 121.109 115.700 0.051 0.000 2.451 119 S HA 0.373 4.843 4.470 0.000 0.000 0.301 119 S C 0.494 175.154 174.600 0.099 0.000 1.116 119 S CA -0.442 57.890 58.200 0.220 0.000 1.093 119 S CB 0.616 63.959 63.200 0.238 0.000 1.017 119 S HN 0.644 nan 8.310 nan 0.000 0.482 120 F N 3.496 123.514 119.950 0.114 0.000 2.186 120 F HA 0.146 4.674 4.527 0.000 0.000 0.299 120 F C 2.517 178.386 175.800 0.115 0.000 1.090 120 F CA 1.101 59.202 58.000 0.169 0.000 1.307 120 F CB -0.196 38.939 39.000 0.224 0.000 1.019 120 F HN 0.638 nan 8.300 nan 0.000 0.489 121 R N 0.387 121.050 120.500 0.272 0.000 2.073 121 R HA -0.124 4.216 4.340 0.000 0.000 0.229 121 R C 1.494 177.835 176.300 0.069 0.000 1.120 121 R CA 1.800 57.995 56.100 0.159 0.000 0.967 121 R CB -0.314 30.065 30.300 0.132 0.000 0.862 121 R HN 0.105 nan 8.270 nan 0.000 0.436 122 D N -0.387 120.029 120.400 0.026 0.000 2.269 122 D HA -0.103 4.538 4.640 0.000 0.000 0.208 122 D C 1.010 177.146 176.300 -0.275 0.000 0.963 122 D CA 1.000 54.938 54.000 -0.103 0.000 0.864 122 D CB -0.109 40.620 40.800 -0.119 0.000 0.936 122 D HN 0.450 nan 8.370 nan 0.000 0.505 123 H N -0.255 118.678 119.070 -0.229 0.000 2.529 123 H HA 0.421 4.977 4.556 0.000 0.000 0.277 123 H C 0.754 176.030 175.328 -0.088 0.000 1.004 123 H CA 0.441 56.359 56.048 -0.216 0.000 1.167 123 H CB 0.564 30.096 29.762 -0.384 0.000 1.445 123 H HN -0.014 nan 8.280 nan 0.000 0.554 124 A N 1.249 124.093 122.820 0.040 0.000 2.822 124 A HA -0.170 4.150 4.320 0.000 0.000 0.287 124 A C 0.945 178.582 177.584 0.088 0.000 1.479 124 A CA 0.531 52.602 52.037 0.057 0.000 0.779 124 A CB -1.980 17.036 19.000 0.027 0.000 1.022 124 A HN 0.294 nan 8.150 nan 0.000 0.532 125 L N -1.718 119.577 121.223 0.121 0.000 2.693 125 L HA 0.330 4.670 4.340 0.000 0.000 0.235 125 L C 1.109 178.170 176.870 0.318 0.000 1.127 125 L CA 0.522 55.451 54.840 0.148 0.000 0.914 125 L CB -0.605 41.421 42.059 -0.055 0.000 1.193 125 L HN 0.658 nan 8.230 nan 0.000 0.502 126 L N 0.000 121.399 121.223 0.294 0.000 2.949 126 L HA 0.000 4.340 4.340 0.000 0.000 0.249 126 L CA 0.000 55.020 54.840 0.299 0.000 0.813 126 L CB 0.000 42.198 42.059 0.231 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502