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 1hkn_1_E DATA FIRST_RESID 5009 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS S 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 5009 K HA 0.000 nan 4.320 nan 0.000 0.191 5009 K C 0.000 176.596 176.600 -0.006 0.000 0.988 5009 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 5009 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 5010 K N 3.030 123.427 120.400 -0.004 0.000 2.511 5010 K HA 0.045 4.365 4.320 -0.000 0.000 0.280 5010 K C -2.468 174.126 176.600 -0.010 0.000 1.008 5010 K CA -0.855 55.427 56.287 -0.008 0.000 1.050 5010 K CB 0.313 32.810 32.500 -0.004 0.000 0.889 5010 K HN 0.040 nan 8.250 nan 0.000 0.484 5011 P HA 0.155 nan 4.420 nan 0.000 0.274 5011 P C -0.880 176.411 177.300 -0.016 0.000 1.246 5011 P CA -0.283 62.802 63.100 -0.026 0.000 0.795 5011 P CB 0.739 32.414 31.700 -0.043 0.000 1.006 5012 K N 0.493 120.887 120.400 -0.010 0.000 2.482 5012 K HA 0.589 4.909 4.320 -0.000 0.000 0.257 5012 K C -0.988 175.624 176.600 0.019 0.000 0.969 5012 K CA -0.782 55.514 56.287 0.014 0.000 0.842 5012 K CB 1.713 34.237 32.500 0.039 0.000 1.359 5012 K HN 0.295 nan 8.250 nan 0.000 0.441 5013 L N 2.489 123.749 121.223 0.061 0.000 2.334 5013 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 5013 L C -0.709 176.315 176.870 0.256 0.000 1.014 5013 L CA -1.018 53.895 54.840 0.122 0.000 0.815 5013 L CB 1.174 43.271 42.059 0.064 0.000 1.268 5013 L HN 0.358 nan 8.230 nan 0.000 0.428 5014 L N 3.120 124.524 121.223 0.301 0.000 2.295 5014 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 5014 L C -0.996 176.215 176.870 0.569 0.000 1.018 5014 L CA -0.535 54.520 54.840 0.358 0.000 0.841 5014 L CB 1.022 43.127 42.059 0.076 0.000 1.218 5014 L HN 0.468 nan 8.230 nan 0.000 0.424 5015 Y N 3.904 124.456 120.300 0.421 0.000 2.350 5015 Y HA 0.283 4.833 4.550 -0.000 0.000 0.340 5015 Y C -0.027 175.940 175.900 0.113 0.000 1.006 5015 Y CA -0.425 57.782 58.100 0.179 0.000 1.166 5015 Y CB 1.156 39.654 38.460 0.062 0.000 1.168 5015 Y HN 0.606 nan 8.280 nan 0.000 0.502 5016 C N 5.384 124.344 119.300 -0.566 0.000 2.369 5016 C HA 0.330 4.790 4.460 -0.000 0.000 0.358 5016 C C 1.347 175.767 174.990 -0.950 0.000 1.274 5016 C CA -0.137 58.399 59.018 -0.804 0.000 1.935 5016 C CB 0.089 27.410 27.740 -0.697 0.000 2.431 5016 C HN 1.059 nan 8.230 nan 0.000 0.545 5017 S N 3.050 118.346 115.700 -0.672 0.000 2.562 5017 S HA -0.070 4.399 4.470 -0.000 0.000 0.221 5017 S C 1.798 176.180 174.600 -0.364 0.000 0.975 5017 S CA 0.742 58.667 58.200 -0.459 0.000 0.918 5017 S CB -0.426 62.575 63.200 -0.331 0.000 0.772 5017 S HN 0.912 nan 8.310 nan 0.000 0.531 5018 N N 1.742 120.211 118.700 -0.386 0.000 2.084 5018 N HA -0.054 4.686 4.740 -0.000 0.000 0.190 5018 N C 1.335 176.738 175.510 -0.178 0.000 1.030 5018 N CA 1.760 54.651 53.050 -0.265 0.000 0.849 5018 N CB -0.297 38.030 38.487 -0.267 0.000 1.012 5018 N HN 0.374 nan 8.380 nan 0.000 0.423 5019 G N -3.028 105.682 108.800 -0.151 0.000 3.443 5019 G HA2 0.363 4.323 3.960 -0.000 0.000 0.252 5019 G HA3 0.363 4.323 3.960 -0.000 0.000 0.252 5019 G C 0.427 175.188 174.900 -0.232 0.000 1.015 5019 G CA 0.185 45.255 45.100 -0.050 0.000 0.891 5019 G HN 0.572 nan 8.290 nan 0.000 0.510 5020 G N 0.374 108.927 108.800 -0.412 0.000 2.212 5020 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.255 5020 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.255 5020 G C -0.221 174.263 174.900 -0.693 0.000 1.062 5020 G CA 0.103 44.831 45.100 -0.620 0.000 0.815 5020 G HN 0.727 nan 8.290 nan 0.000 0.497 5021 H N -1.275 117.475 119.070 -0.532 0.000 2.472 5021 H HA 0.662 5.218 4.556 -0.000 0.000 0.338 5021 H C -0.031 175.120 175.328 -0.294 0.000 1.133 5021 H CA -0.678 55.182 56.048 -0.313 0.000 1.216 5021 H CB 0.821 30.505 29.762 -0.130 0.000 1.497 5021 H HN 0.135 nan 8.280 nan 0.000 0.500 5022 F N 1.791 121.865 119.950 0.207 0.000 2.410 5022 F HA 0.129 4.656 4.527 -0.000 0.000 0.348 5022 F C 0.233 176.139 175.800 0.176 0.000 1.106 5022 F CA -0.830 57.297 58.000 0.211 0.000 1.163 5022 F CB 0.515 39.623 39.000 0.181 0.000 1.129 5022 F HN 0.318 nan 8.300 nan 0.000 0.516 5023 L N 4.876 126.300 121.223 0.335 0.000 2.499 5023 L HA 0.200 4.540 4.340 -0.000 0.000 0.273 5023 L C -0.009 176.938 176.870 0.128 0.000 1.195 5023 L CA 0.437 55.380 54.840 0.172 0.000 0.882 5023 L CB 0.056 42.113 42.059 -0.004 0.000 1.133 5023 L HN 0.695 nan 8.230 nan 0.000 0.483 5024 R N 5.440 125.997 120.500 0.095 0.000 2.561 5024 R HA 0.592 4.932 4.340 -0.000 0.000 0.297 5024 R C -1.423 174.903 176.300 0.043 0.000 0.969 5024 R CA -0.654 55.500 56.100 0.090 0.000 0.879 5024 R CB 1.062 31.436 30.300 0.124 0.000 1.178 5024 R HN 0.754 nan 8.270 nan 0.000 0.445 5025 I N 6.566 127.162 120.570 0.043 0.000 2.428 5025 I HA 0.222 4.391 4.170 -0.000 0.000 0.279 5025 I C -0.128 175.985 176.117 -0.007 0.000 1.040 5025 I CA -0.605 60.703 61.300 0.013 0.000 1.171 5025 I CB 1.248 39.246 38.000 -0.003 0.000 1.312 5025 I HN 0.452 nan 8.210 nan 0.000 0.470 5026 L N 7.488 128.672 121.223 -0.064 0.000 2.452 5026 L HA 0.165 4.505 4.340 -0.000 0.000 0.267 5026 L C -1.172 175.599 176.870 -0.166 0.000 1.188 5026 L CA -1.277 53.435 54.840 -0.213 0.000 0.821 5026 L CB 0.353 42.316 42.059 -0.160 0.000 1.102 5026 L HN 0.299 nan 8.230 nan 0.000 0.470 5027 P HA -0.193 nan 4.420 nan 0.000 0.218 5027 P C 0.579 177.854 177.300 -0.041 0.000 1.146 5027 P CA 1.178 64.217 63.100 -0.102 0.000 0.813 5027 P CB 0.001 31.637 31.700 -0.106 0.000 0.778 5028 D N -2.191 118.180 120.400 -0.047 0.000 2.340 5028 D HA 0.059 4.699 4.640 -0.000 0.000 0.220 5028 D C 1.417 177.730 176.300 0.022 0.000 1.039 5028 D CA 0.723 54.717 54.000 -0.010 0.000 0.866 5028 D CB -0.756 40.034 40.800 -0.017 0.000 0.913 5028 D HN 0.241 nan 8.370 nan 0.000 0.523 5029 G N -0.306 108.513 108.800 0.032 0.000 2.176 5029 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.232 5029 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.232 5029 G C 0.358 175.313 174.900 0.091 0.000 0.986 5029 G CA 0.194 45.349 45.100 0.092 0.000 0.643 5029 G HN 0.427 nan 8.290 nan 0.000 0.522 5030 T N 1.169 115.747 114.554 0.039 0.000 2.870 5030 T HA 0.475 4.825 4.350 -0.000 0.000 0.300 5030 T C 0.302 175.017 174.700 0.025 0.000 0.989 5030 T CA 0.156 62.276 62.100 0.033 0.000 1.139 5030 T CB 2.105 70.975 68.868 0.004 0.000 0.920 5030 T HN 0.432 nan 8.240 nan 0.000 0.537 5031 V N 5.623 125.559 119.914 0.036 0.000 2.417 5031 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 5031 V C -0.226 175.874 176.094 0.010 0.000 1.024 5031 V CA -0.657 61.655 62.300 0.020 0.000 0.861 5031 V CB 1.596 33.431 31.823 0.019 0.000 0.985 5031 V HN 1.078 nan 8.190 nan 0.000 0.436 5032 D N 3.317 123.722 120.400 0.009 0.000 3.103 5032 D HA 0.578 5.218 4.640 -0.000 0.000 0.337 5032 D C -0.256 176.054 176.300 0.016 0.000 1.356 5032 D CA -0.305 53.691 54.000 -0.006 0.000 0.951 5032 D CB 1.604 42.395 40.800 -0.014 0.000 1.438 5032 D HN 0.670 nan 8.370 nan 0.000 0.562 5033 G N -1.679 107.109 108.800 -0.020 0.000 2.519 5033 G HA2 0.557 4.517 3.960 -0.000 0.000 0.307 5033 G HA3 0.557 4.517 3.960 -0.000 0.000 0.307 5033 G C -1.333 173.683 174.900 0.194 0.000 1.266 5033 G CA -0.533 44.605 45.100 0.062 0.000 0.970 5033 G HN 0.532 nan 8.290 nan 0.000 0.481 5034 T N -0.618 114.134 114.554 0.331 0.000 2.933 5034 T HA 0.412 4.762 4.350 -0.000 0.000 0.305 5034 T C 0.667 175.560 174.700 0.321 0.000 1.092 5034 T CA -0.655 61.646 62.100 0.335 0.000 1.008 5034 T CB 1.537 70.551 68.868 0.244 0.000 1.102 5034 T HN 0.422 nan 8.240 nan 0.000 0.469 5035 R N 1.391 121.998 120.500 0.179 0.000 2.310 5035 R HA 0.153 4.493 4.340 -0.000 0.000 0.202 5035 R C -0.157 176.318 176.300 0.292 0.000 0.933 5035 R CA -0.169 55.990 56.100 0.098 0.000 1.054 5035 R CB 0.178 30.429 30.300 -0.082 0.000 0.985 5035 R HN 0.472 nan 8.270 nan 0.000 0.489 5036 D N 1.170 121.733 120.400 0.272 0.000 2.336 5036 D HA 0.012 4.651 4.640 -0.000 0.000 0.249 5036 D C 0.710 177.114 176.300 0.173 0.000 1.213 5036 D CA -0.017 54.101 54.000 0.196 0.000 0.870 5036 D CB 0.866 41.738 40.800 0.121 0.000 1.076 5036 D HN -0.074 nan 8.370 nan 0.000 0.483 5037 R N 2.111 122.666 120.500 0.091 0.000 2.276 5037 R HA -0.060 4.280 4.340 -0.000 0.000 0.203 5037 R C 1.477 177.649 176.300 -0.212 0.000 1.017 5037 R CA 0.969 56.908 56.100 -0.268 0.000 1.010 5037 R CB 0.218 30.389 30.300 -0.216 0.000 0.900 5037 R HN 0.458 nan 8.270 nan 0.000 0.469 5038 S N -0.602 115.048 115.700 -0.083 0.000 2.496 5038 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 5038 S C 0.596 175.152 174.600 -0.073 0.000 0.996 5038 S CA -0.185 57.970 58.200 -0.074 0.000 0.927 5038 S CB -0.017 63.161 63.200 -0.035 0.000 0.774 5038 S HN 0.208 nan 8.310 nan 0.000 0.524 5039 D N 2.015 122.388 120.400 -0.045 0.000 2.586 5039 D HA -0.045 4.595 4.640 -0.000 0.000 0.234 5039 D C 0.582 176.820 176.300 -0.103 0.000 1.132 5039 D CA 0.334 54.319 54.000 -0.024 0.000 0.860 5039 D CB 0.666 41.499 40.800 0.055 0.000 1.159 5039 D HN 0.227 nan 8.370 nan 0.000 0.490 5040 Q N 2.499 122.178 119.800 -0.202 0.000 2.472 5040 Q HA -0.098 4.242 4.340 -0.000 0.000 0.208 5040 Q C 0.610 176.352 176.000 -0.430 0.000 0.958 5040 Q CA 0.804 56.408 55.803 -0.331 0.000 0.932 5040 Q CB -0.053 28.444 28.738 -0.401 0.000 1.007 5040 Q HN 0.626 nan 8.270 nan 0.000 0.508 5041 H N -0.624 118.436 119.070 -0.017 0.000 2.520 5041 H HA 0.167 4.723 4.556 -0.000 0.000 0.284 5041 H C 1.552 176.874 175.328 -0.010 0.000 1.037 5041 H CA -0.004 56.036 56.048 -0.013 0.000 1.168 5041 H CB 0.214 29.976 29.762 0.001 0.000 1.497 5041 H HN 0.210 nan 8.280 nan 0.000 0.547 5042 I N -2.334 118.258 120.570 0.037 0.000 4.018 5042 I HA 0.164 4.334 4.170 -0.000 0.000 0.337 5042 I C -0.148 175.958 176.117 -0.019 0.000 1.327 5042 I CA -0.175 61.147 61.300 0.038 0.000 1.100 5042 I CB 0.248 38.277 38.000 0.048 0.000 1.025 5042 I HN -0.033 nan 8.210 nan 0.000 0.396 5043 Q N 3.248 123.016 119.800 -0.053 0.000 2.344 5043 Q HA 0.516 4.856 4.340 -0.000 0.000 0.253 5043 Q C -0.871 175.096 176.000 -0.054 0.000 1.050 5043 Q CA 0.041 55.804 55.803 -0.065 0.000 0.912 5043 Q CB 1.457 30.143 28.738 -0.085 0.000 1.258 5043 Q HN 0.483 nan 8.270 nan 0.000 0.443 5044 L N 1.563 122.757 121.223 -0.048 0.000 2.322 5044 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 5044 L C -0.200 176.639 176.870 -0.051 0.000 1.012 5044 L CA -0.872 53.931 54.840 -0.062 0.000 0.815 5044 L CB 1.648 43.660 42.059 -0.078 0.000 1.295 5044 L HN 0.496 nan 8.230 nan 0.000 0.438 5045 Q N 1.778 121.541 119.800 -0.061 0.000 2.310 5045 Q HA 0.488 4.828 4.340 -0.000 0.000 0.270 5045 Q C -1.908 174.084 176.000 -0.013 0.000 1.025 5045 Q CA -0.816 54.967 55.803 -0.034 0.000 0.772 5045 Q CB 2.063 30.774 28.738 -0.045 0.000 1.253 5045 Q HN 0.441 nan 8.270 nan 0.000 0.450 5046 L N 3.079 124.314 121.223 0.020 0.000 2.272 5046 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 5046 L C -0.400 176.528 176.870 0.096 0.000 1.032 5046 L CA 0.018 54.893 54.840 0.058 0.000 0.810 5046 L CB 1.741 43.840 42.059 0.066 0.000 1.205 5046 L HN 0.627 nan 8.230 nan 0.000 0.422 5047 S N 1.934 117.726 115.700 0.153 0.000 2.478 5047 S HA 0.858 5.328 4.470 -0.000 0.000 0.312 5047 S C -0.287 174.421 174.600 0.180 0.000 1.094 5047 S CA -0.759 57.544 58.200 0.171 0.000 1.081 5047 S CB 1.774 65.104 63.200 0.216 0.000 1.007 5047 S HN 0.682 nan 8.310 nan 0.000 0.475 5048 A N 2.825 125.719 122.820 0.123 0.000 2.366 5048 A HA 0.425 4.745 4.320 -0.000 0.000 0.322 5048 A C 0.871 178.501 177.584 0.077 0.000 1.397 5048 A CA -0.661 51.426 52.037 0.083 0.000 0.984 5048 A CB -0.037 19.003 19.000 0.067 0.000 1.149 5048 A HN 1.041 nan 8.150 nan 0.000 0.540 5049 E N 2.574 122.808 120.200 0.056 0.000 1.994 5049 E HA -0.040 4.310 4.350 -0.000 0.000 0.197 5049 E C 0.511 177.126 176.600 0.025 0.000 0.982 5049 E CA 1.066 57.505 56.400 0.065 0.000 0.855 5049 E CB 0.044 29.765 29.700 0.035 0.000 0.806 5049 E HN 0.624 nan 8.360 nan 0.000 0.495 5050 S N 0.421 116.114 115.700 -0.012 0.000 2.632 5050 S HA 0.202 4.672 4.470 -0.000 0.000 0.267 5050 S C -0.357 174.240 174.600 -0.005 0.000 1.276 5050 S CA -0.332 57.862 58.200 -0.010 0.000 0.998 5050 S CB 1.503 64.686 63.200 -0.027 0.000 0.953 5050 S HN 0.369 nan 8.310 nan 0.000 0.547 5051 V N 0.486 120.401 119.914 0.001 0.000 2.599 5051 V HA 0.529 4.649 4.120 -0.000 0.000 0.300 5051 V C 1.236 177.333 176.094 0.004 0.000 1.034 5051 V CA 0.387 62.692 62.300 0.008 0.000 1.115 5051 V CB -0.444 31.384 31.823 0.008 0.000 0.934 5051 V HN 1.326 nan 8.190 nan 0.000 0.485 5052 G N 2.915 111.723 108.800 0.014 0.000 2.234 5052 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.260 5052 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.260 5052 G C 0.032 174.945 174.900 0.021 0.000 0.987 5052 G CA 0.497 45.607 45.100 0.016 0.000 0.625 5052 G HN 0.992 nan 8.290 nan 0.000 0.532 5053 E N -0.005 120.196 120.200 0.002 0.000 2.204 5053 E HA 0.613 4.963 4.350 -0.000 0.000 0.276 5053 E C 0.065 176.656 176.600 -0.015 0.000 0.974 5053 E CA -0.385 56.001 56.400 -0.023 0.000 0.815 5053 E CB 2.688 32.330 29.700 -0.098 0.000 1.119 5053 E HN 0.864 nan 8.360 nan 0.000 0.393 5054 V N -0.438 119.485 119.914 0.015 0.000 3.078 5054 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 5054 V C -1.526 174.580 176.094 0.019 0.000 1.138 5054 V CA -0.953 61.377 62.300 0.051 0.000 1.007 5054 V CB 1.239 33.171 31.823 0.181 0.000 1.045 5054 V HN 0.548 nan 8.190 nan 0.000 0.432 5055 Y N 2.056 122.462 120.300 0.176 0.000 2.387 5055 Y HA 0.745 5.295 4.550 -0.000 0.000 0.336 5055 Y C 0.173 176.153 175.900 0.132 0.000 1.067 5055 Y CA -1.168 57.069 58.100 0.228 0.000 1.114 5055 Y CB 1.968 40.605 38.460 0.295 0.000 1.208 5055 Y HN 0.593 nan 8.280 nan 0.000 0.458 5056 I N 4.269 125.002 120.570 0.273 0.000 2.390 5056 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 5056 I C -0.547 175.554 176.117 -0.027 0.000 1.016 5056 I CA -0.639 60.662 61.300 0.001 0.000 1.151 5056 I CB 1.087 38.946 38.000 -0.236 0.000 1.293 5056 I HN 0.417 nan 8.210 nan 0.000 0.458 5057 K N 4.507 124.833 120.400 -0.123 0.000 2.316 5057 K HA 0.425 4.745 4.320 -0.000 0.000 0.251 5057 K C -0.338 176.141 176.600 -0.202 0.000 0.934 5057 K CA -0.498 55.614 56.287 -0.291 0.000 0.802 5057 K CB 2.012 34.154 32.500 -0.596 0.000 1.171 5057 K HN 0.477 nan 8.250 nan 0.000 0.426 5058 S N 2.028 117.620 115.700 -0.180 0.000 2.488 5058 S HA 0.001 4.471 4.470 -0.000 0.000 0.278 5058 S C 1.087 175.621 174.600 -0.108 0.000 1.259 5058 S CA -0.067 58.072 58.200 -0.101 0.000 1.061 5058 S CB 0.443 63.618 63.200 -0.041 0.000 0.910 5058 S HN 0.717 nan 8.310 nan 0.000 0.491 5059 T N 2.037 116.539 114.554 -0.086 0.000 3.035 5059 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 5059 T C 1.375 176.037 174.700 -0.064 0.000 1.109 5059 T CA 1.069 63.122 62.100 -0.079 0.000 1.119 5059 T CB -0.210 68.617 68.868 -0.067 0.000 0.900 5059 T HN 0.662 nan 8.240 nan 0.000 0.503 5060 E N 2.209 122.378 120.200 -0.052 0.000 2.060 5060 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 5060 E C 2.287 178.887 176.600 -0.000 0.000 0.974 5060 E CA 1.767 58.144 56.400 -0.037 0.000 0.808 5060 E CB -0.397 29.267 29.700 -0.061 0.000 0.768 5060 E HN 0.677 nan 8.360 nan 0.000 0.453 5061 T N -4.319 110.246 114.554 0.018 0.000 2.990 5061 T HA 0.344 4.694 4.350 -0.000 0.000 0.250 5061 T C 1.520 176.208 174.700 -0.021 0.000 1.041 5061 T CA 0.522 62.634 62.100 0.019 0.000 1.010 5061 T CB 0.513 69.411 68.868 0.049 0.000 1.003 5061 T HN 0.347 nan 8.240 nan 0.000 0.499 5062 G N 1.220 109.975 108.800 -0.076 0.000 2.176 5062 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 5062 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 5062 G C -0.076 174.701 174.900 -0.204 0.000 0.979 5062 G CA 0.112 45.129 45.100 -0.140 0.000 0.641 5062 G HN 0.686 nan 8.290 nan 0.000 0.530 5063 Q N -0.614 119.115 119.800 -0.117 0.000 2.373 5063 Q HA 0.511 4.850 4.340 -0.000 0.000 0.255 5063 Q C -0.548 175.356 176.000 -0.160 0.000 0.980 5063 Q CA -0.065 55.712 55.803 -0.044 0.000 0.882 5063 Q CB 0.537 29.288 28.738 0.022 0.000 1.249 5063 Q HN 0.425 nan 8.270 nan 0.000 0.438 5064 Y N 0.816 121.103 120.300 -0.021 0.000 2.360 5064 Y HA 0.263 4.813 4.550 -0.000 0.000 0.337 5064 Y C -0.072 175.808 175.900 -0.033 0.000 1.039 5064 Y CA -0.966 57.128 58.100 -0.011 0.000 1.109 5064 Y CB 0.838 39.295 38.460 -0.006 0.000 1.201 5064 Y HN 0.497 nan 8.280 nan 0.000 0.458 5065 L N 3.129 124.431 121.223 0.131 0.000 2.456 5065 L HA 0.596 4.936 4.340 -0.000 0.000 0.272 5065 L C -0.192 176.782 176.870 0.172 0.000 1.189 5065 L CA 0.301 55.171 54.840 0.050 0.000 0.846 5065 L CB -0.081 41.935 42.059 -0.072 0.000 1.111 5065 L HN 0.766 nan 8.230 nan 0.000 0.475 5066 A N 5.894 128.672 122.820 -0.071 0.000 2.609 5066 A HA 0.713 5.033 4.320 -0.000 0.000 0.291 5066 A C -1.308 176.222 177.584 -0.090 0.000 1.096 5066 A CA -0.658 51.270 52.037 -0.182 0.000 0.684 5066 A CB 1.328 19.886 19.000 -0.737 0.000 1.282 5066 A HN 0.757 nan 8.150 nan 0.000 0.412 5067 M N 2.256 121.931 119.600 0.124 0.000 2.204 5067 M HA 0.410 4.890 4.480 -0.000 0.000 0.293 5067 M C -1.199 175.370 176.300 0.449 0.000 0.994 5067 M CA -0.585 54.913 55.300 0.329 0.000 0.925 5067 M CB 1.289 34.129 32.600 0.399 0.000 1.577 5067 M HN 0.964 nan 8.290 nan 0.000 0.439 5068 D N 2.181 122.894 120.400 0.521 0.000 2.414 5068 D HA 0.123 4.763 4.640 -0.000 0.000 0.251 5068 D C 1.110 177.640 176.300 0.383 0.000 1.252 5068 D CA 0.037 54.280 54.000 0.405 0.000 0.999 5068 D CB 0.338 41.252 40.800 0.190 0.000 1.093 5068 D HN 0.699 nan 8.370 nan 0.000 0.515 5069 T N -3.780 110.970 114.554 0.327 0.000 3.052 5069 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 5069 T C 0.680 175.540 174.700 0.267 0.000 1.147 5069 T CA 0.911 63.220 62.100 0.349 0.000 1.089 5069 T CB -0.299 68.709 68.868 0.233 0.000 0.875 5069 T HN 0.366 nan 8.240 nan 0.000 0.541 5070 D N 0.849 121.353 120.400 0.173 0.000 2.360 5070 D HA 0.224 4.864 4.640 -0.000 0.000 0.210 5070 D C 1.693 177.894 176.300 -0.165 0.000 1.047 5070 D CA 0.813 54.843 54.000 0.049 0.000 0.854 5070 D CB 0.243 41.051 40.800 0.012 0.000 0.936 5070 D HN 0.620 nan 8.370 nan 0.000 0.514 5071 G N 1.132 109.874 108.800 -0.097 0.000 2.157 5071 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 5071 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 5071 G C 0.175 174.994 174.900 -0.134 0.000 0.982 5071 G CA -0.208 44.663 45.100 -0.381 0.000 0.650 5071 G HN 0.276 nan 8.290 nan 0.000 0.527 5072 L N 0.967 122.195 121.223 0.009 0.000 2.292 5072 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 5072 L C 1.058 178.044 176.870 0.193 0.000 1.065 5072 L CA -0.942 53.935 54.840 0.061 0.000 0.806 5072 L CB 1.221 43.310 42.059 0.050 0.000 1.175 5072 L HN 0.037 nan 8.230 nan 0.000 0.431 5073 L N 4.077 125.391 121.223 0.152 0.000 2.397 5073 L HA 0.349 4.689 4.340 -0.000 0.000 0.271 5073 L C -0.601 176.405 176.870 0.227 0.000 1.148 5073 L CA -0.250 54.689 54.840 0.164 0.000 0.825 5073 L CB 0.461 42.564 42.059 0.072 0.000 1.117 5073 L HN 0.523 nan 8.230 nan 0.000 0.456 5074 Y N -0.021 120.335 120.300 0.093 0.000 2.638 5074 Y HA 0.713 5.263 4.550 -0.000 0.000 0.335 5074 Y C -0.253 175.700 175.900 0.088 0.000 1.155 5074 Y CA -1.408 56.734 58.100 0.070 0.000 1.046 5074 Y CB 1.239 39.737 38.460 0.064 0.000 1.303 5074 Y HN 0.468 nan 8.280 nan 0.000 0.460 5075 G N 1.154 110.049 108.800 0.158 0.000 2.320 5075 G HA2 0.429 4.389 3.960 -0.000 0.000 0.300 5075 G HA3 0.429 4.389 3.960 -0.000 0.000 0.300 5075 G C -1.078 173.943 174.900 0.202 0.000 1.126 5075 G CA -0.563 44.584 45.100 0.078 0.000 0.896 5075 G HN 0.679 nan 8.290 nan 0.000 0.436 5076 S N 1.611 117.387 115.700 0.126 0.000 2.462 5076 S HA 0.200 4.670 4.470 -0.000 0.000 0.294 5076 S C 1.236 175.966 174.600 0.217 0.000 1.144 5076 S CA -0.642 57.704 58.200 0.243 0.000 1.088 5076 S CB 1.258 64.573 63.200 0.192 0.000 1.009 5076 S HN 0.638 nan 8.310 nan 0.000 0.484 5077 Q N 1.956 121.863 119.800 0.177 0.000 2.297 5077 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 5077 Q C 0.433 176.534 176.000 0.168 0.000 0.962 5077 Q CA 0.735 56.627 55.803 0.148 0.000 0.879 5077 Q CB 0.011 28.807 28.738 0.097 0.000 0.947 5077 Q HN 0.828 nan 8.270 nan 0.000 0.462 5078 T N -0.877 113.750 114.554 0.121 0.000 2.876 5078 T HA 0.453 4.802 4.350 -0.000 0.000 0.289 5078 T C -2.853 171.738 174.700 -0.181 0.000 1.014 5078 T CA -2.403 59.704 62.100 0.012 0.000 0.986 5078 T CB 2.350 71.213 68.868 -0.008 0.000 1.021 5078 T HN -0.182 nan 8.240 nan 0.000 0.458 5079 P HA 0.254 nan 4.420 nan 0.000 0.276 5079 P C -0.910 176.182 177.300 -0.347 0.000 1.230 5079 P CA -0.221 62.342 63.100 -0.894 0.000 0.776 5079 P CB 0.659 31.464 31.700 -1.493 0.000 0.888 5080 N N 1.054 119.646 118.700 -0.180 0.000 3.204 5080 N HA 0.077 4.817 4.740 -0.000 0.000 0.285 5080 N C 0.870 176.370 175.510 -0.016 0.000 1.536 5080 N CA -0.806 52.208 53.050 -0.060 0.000 0.832 5080 N CB 1.021 39.497 38.487 -0.017 0.000 1.645 5080 N HN 0.330 nan 8.380 nan 0.000 0.586 5081 E N 0.392 120.575 120.200 -0.029 0.000 2.147 5081 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 5081 E C 0.586 177.119 176.600 -0.111 0.000 1.005 5081 E CA 1.679 58.039 56.400 -0.067 0.000 0.810 5081 E CB -0.417 29.239 29.700 -0.074 0.000 0.736 5081 E HN 0.632 nan 8.360 nan 0.000 0.460 5082 E N -0.249 119.913 120.200 -0.063 0.000 2.511 5082 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 5082 E C 1.320 177.802 176.600 -0.196 0.000 1.066 5082 E CA 0.429 56.779 56.400 -0.084 0.000 0.871 5082 E CB 0.068 29.829 29.700 0.101 0.000 0.863 5082 E HN 0.385 nan 8.360 nan 0.000 0.520 5083 C N 0.625 119.846 119.300 -0.132 0.000 2.799 5083 C HA 0.227 4.686 4.460 -0.000 0.000 0.267 5083 C C 0.998 175.908 174.990 -0.134 0.000 1.257 5083 C CA -0.481 58.524 59.018 -0.022 0.000 1.702 5083 C CB -0.594 27.252 27.740 0.177 0.000 1.934 5083 C HN 0.274 nan 8.230 nan 0.000 0.594 5084 L N 1.148 122.136 121.223 -0.392 0.000 2.305 5084 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 5084 L C -0.739 175.748 176.870 -0.638 0.000 1.085 5084 L CA 0.192 54.750 54.840 -0.471 0.000 0.813 5084 L CB 0.623 42.441 42.059 -0.401 0.000 1.157 5084 L HN 0.132 nan 8.230 nan 0.000 0.436 5085 F N 2.778 122.681 119.950 -0.078 0.000 2.551 5085 F HA 0.464 4.991 4.527 -0.000 0.000 0.316 5085 F C -0.177 175.644 175.800 0.035 0.000 1.089 5085 F CA -0.650 57.363 58.000 0.022 0.000 0.915 5085 F CB 1.705 40.772 39.000 0.111 0.000 1.186 5085 F HN 0.147 nan 8.300 nan 0.000 0.456 5086 L N 2.501 123.841 121.223 0.195 0.000 2.260 5086 L HA 0.334 4.674 4.340 -0.000 0.000 0.289 5086 L C 0.097 177.034 176.870 0.111 0.000 1.057 5086 L CA -0.290 54.608 54.840 0.097 0.000 0.811 5086 L CB 0.993 43.065 42.059 0.022 0.000 1.184 5086 L HN 0.649 nan 8.230 nan 0.000 0.429 5087 E N 5.213 125.459 120.200 0.078 0.000 2.283 5087 E HA 0.343 4.693 4.350 -0.000 0.000 0.278 5087 E C -0.704 175.842 176.600 -0.090 0.000 1.027 5087 E CA -0.604 55.750 56.400 -0.077 0.000 0.843 5087 E CB 1.274 30.989 29.700 0.026 0.000 1.062 5087 E HN 0.461 nan 8.360 nan 0.000 0.401 5088 R N 4.674 125.078 120.500 -0.160 0.000 2.673 5088 R HA 0.374 4.714 4.340 -0.000 0.000 0.281 5088 R C -1.571 174.684 176.300 -0.076 0.000 0.991 5088 R CA -0.729 55.337 56.100 -0.057 0.000 0.896 5088 R CB 1.171 31.495 30.300 0.039 0.000 1.201 5088 R HN 0.555 nan 8.270 nan 0.000 0.457 5089 L N 4.692 125.876 121.223 -0.065 0.000 2.277 5089 L HA 0.277 4.617 4.340 -0.000 0.000 0.284 5089 L C -0.193 176.626 176.870 -0.085 0.000 1.028 5089 L CA -0.563 54.211 54.840 -0.110 0.000 0.835 5089 L CB 1.234 43.168 42.059 -0.208 0.000 1.215 5089 L HN 0.766 nan 8.230 nan 0.000 0.425 5090 E N 2.096 122.291 120.200 -0.008 0.000 2.602 5090 E HA 0.127 4.477 4.350 -0.000 0.000 0.255 5090 E C 0.757 177.377 176.600 0.032 0.000 1.268 5090 E CA -0.445 55.978 56.400 0.039 0.000 1.007 5090 E CB 0.391 30.151 29.700 0.100 0.000 1.208 5090 E HN 0.480 nan 8.360 nan 0.000 0.584 5091 E N 0.099 120.342 120.200 0.072 0.000 2.113 5091 E HA -0.270 4.080 4.350 -0.000 0.000 0.210 5091 E C 0.802 177.489 176.600 0.146 0.000 1.040 5091 E CA 1.844 58.300 56.400 0.092 0.000 0.847 5091 E CB -0.388 29.365 29.700 0.089 0.000 0.755 5091 E HN 0.430 nan 8.360 nan 0.000 0.459 5092 N N 0.130 118.948 118.700 0.197 0.000 2.322 5092 N HA 0.010 4.750 4.740 -0.000 0.000 0.216 5092 N C -0.658 174.893 175.510 0.068 0.000 1.144 5092 N CA 0.204 53.364 53.050 0.183 0.000 0.830 5092 N CB 0.437 39.116 38.487 0.320 0.000 1.034 5092 N HN 0.244 nan 8.380 nan 0.000 0.484 5093 H N -1.421 117.625 119.070 -0.040 0.000 2.992 5093 H HA -0.199 4.357 4.556 -0.000 0.000 0.266 5093 H C -0.789 174.467 175.328 -0.120 0.000 1.200 5093 H CA 0.632 56.630 56.048 -0.083 0.000 1.135 5093 H CB -2.322 27.369 29.762 -0.118 0.000 1.282 5093 H HN 0.328 nan 8.280 nan 0.000 0.351 5094 Y N 0.289 120.642 120.300 0.089 0.000 2.307 5094 Y HA 0.324 4.873 4.550 -0.000 0.000 0.324 5094 Y C 1.121 177.053 175.900 0.053 0.000 1.238 5094 Y CA -0.514 57.640 58.100 0.091 0.000 1.280 5094 Y CB 0.677 39.175 38.460 0.063 0.000 1.248 5094 Y HN 0.147 nan 8.280 nan 0.000 0.508 5095 N N 0.842 119.691 118.700 0.248 0.000 2.473 5095 N HA 0.336 5.076 4.740 -0.000 0.000 0.291 5095 N C -0.637 174.904 175.510 0.051 0.000 1.083 5095 N CA -0.383 52.699 53.050 0.054 0.000 0.951 5095 N CB 1.635 40.119 38.487 -0.006 0.000 1.164 5095 N HN 0.665 nan 8.380 nan 0.000 0.480 5096 T N -1.274 113.205 114.554 -0.125 0.000 2.908 5096 T HA 0.635 4.985 4.350 -0.000 0.000 0.290 5096 T C -1.005 173.549 174.700 -0.245 0.000 1.034 5096 T CA -0.622 61.521 62.100 0.070 0.000 1.010 5096 T CB 0.873 69.908 68.868 0.277 0.000 1.068 5096 T HN 0.293 nan 8.240 nan 0.000 0.481 5097 Y N 0.701 121.193 120.300 0.319 0.000 2.338 5097 Y HA 0.625 5.175 4.550 -0.000 0.000 0.333 5097 Y C -0.116 175.904 175.900 0.201 0.000 0.968 5097 Y CA -1.184 57.017 58.100 0.169 0.000 1.123 5097 Y CB 1.571 39.969 38.460 -0.104 0.000 1.165 5097 Y HN 0.592 nan 8.280 nan 0.000 0.452 5098 I N 1.985 122.693 120.570 0.231 0.000 2.441 5098 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 5098 I C 0.162 176.426 176.117 0.245 0.000 0.994 5098 I CA -0.911 60.407 61.300 0.030 0.000 1.144 5098 I CB 1.908 39.731 38.000 -0.296 0.000 1.314 5098 I HN 0.545 nan 8.210 nan 0.000 0.445 5099 S N 5.460 121.298 115.700 0.231 0.000 2.515 5099 S HA -0.012 4.458 4.470 -0.000 0.000 0.285 5099 S C 1.157 175.694 174.600 -0.105 0.000 1.265 5099 S CA -0.012 58.204 58.200 0.026 0.000 1.079 5099 S CB 0.401 63.731 63.200 0.216 0.000 0.877 5099 S HN 0.757 nan 8.310 nan 0.000 0.493 5100 K N 4.586 124.845 120.400 -0.235 0.000 2.025 5100 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 5100 K C 2.118 178.583 176.600 -0.225 0.000 1.049 5100 K CA 1.424 57.594 56.287 -0.195 0.000 0.933 5100 K CB -0.284 32.087 32.500 -0.215 0.000 0.714 5100 K HN 0.742 nan 8.250 nan 0.000 0.438 5101 K N -0.233 119.987 120.400 -0.300 0.000 2.113 5101 K HA -0.180 4.139 4.320 -0.000 0.000 0.208 5101 K C 0.814 177.091 176.600 -0.539 0.000 1.047 5101 K CA 1.487 57.526 56.287 -0.414 0.000 0.928 5101 K CB -0.037 32.164 32.500 -0.499 0.000 0.716 5101 K HN 0.370 nan 8.250 nan 0.000 0.446 5102 H N -0.954 117.987 119.070 -0.214 0.000 2.488 5102 H HA 0.239 4.795 4.556 -0.000 0.000 0.294 5102 H C 1.182 176.316 175.328 -0.324 0.000 1.088 5102 H CA 0.394 56.222 56.048 -0.365 0.000 1.086 5102 H CB 0.703 30.146 29.762 -0.531 0.000 1.569 5102 H HN 0.282 nan 8.280 nan 0.000 0.548 5103 A N 1.131 123.859 122.820 -0.153 0.000 1.917 5103 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 5103 A C 2.201 179.708 177.584 -0.129 0.000 1.182 5103 A CA 1.399 53.357 52.037 -0.131 0.000 0.633 5103 A CB -0.021 18.912 19.000 -0.111 0.000 0.819 5103 A HN 0.292 nan 8.150 nan 0.000 0.448 5104 E N 0.141 120.260 120.200 -0.135 0.000 2.130 5104 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 5104 E C 1.623 178.156 176.600 -0.112 0.000 0.998 5104 E CA 1.511 57.848 56.400 -0.105 0.000 0.806 5104 E CB -0.291 29.344 29.700 -0.109 0.000 0.738 5104 E HN 0.696 nan 8.360 nan 0.000 0.459 5105 K N 0.090 120.356 120.400 -0.223 0.000 2.444 5105 K HA 0.058 4.378 4.320 -0.000 0.000 0.193 5105 K C -0.040 176.520 176.600 -0.066 0.000 1.024 5105 K CA -0.056 56.087 56.287 -0.241 0.000 1.077 5105 K CB -0.022 32.050 32.500 -0.714 0.000 0.833 5105 K HN 0.126 nan 8.250 nan 0.000 0.517 5106 N N 0.379 119.021 118.700 -0.096 0.000 2.738 5106 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 5106 N C -1.417 174.083 175.510 -0.016 0.000 1.047 5106 N CA -0.111 52.849 53.050 -0.150 0.000 0.707 5106 N CB -0.426 38.018 38.487 -0.072 0.000 0.937 5106 N HN 0.228 nan 8.380 nan 0.000 0.545 5107 W N 1.110 122.307 121.300 -0.172 0.000 2.437 5107 W HA 0.353 5.013 4.660 -0.000 0.000 0.312 5107 W C 0.272 176.748 176.519 -0.072 0.000 1.242 5107 W CA -0.400 56.918 57.345 -0.044 0.000 1.340 5107 W CB -0.644 28.824 29.460 0.013 0.000 1.327 5107 W HN 0.028 nan 8.180 nan 0.000 0.476 5108 F N 1.501 121.580 119.950 0.216 0.000 2.380 5108 F HA 0.381 4.908 4.527 -0.000 0.000 0.321 5108 F C 0.645 176.548 175.800 0.173 0.000 1.103 5108 F CA -0.922 57.186 58.000 0.180 0.000 1.067 5108 F CB 0.376 39.428 39.000 0.086 0.000 1.265 5108 F HN -0.266 nan 8.300 nan 0.000 0.517 5109 V N 1.176 121.329 119.914 0.398 0.000 2.583 5109 V HA 0.693 4.813 4.120 -0.000 0.000 0.287 5109 V C 0.360 176.672 176.094 0.363 0.000 1.051 5109 V CA -0.091 62.333 62.300 0.207 0.000 1.010 5109 V CB 0.712 32.475 31.823 -0.100 0.000 0.988 5109 V HN 0.895 nan 8.190 nan 0.000 0.478 5110 G N 4.063 113.023 108.800 0.268 0.000 2.703 5110 G HA2 0.635 4.595 3.960 -0.000 0.000 0.294 5110 G HA3 0.635 4.595 3.960 -0.000 0.000 0.294 5110 G C -1.860 173.113 174.900 0.123 0.000 1.451 5110 G CA -0.712 44.529 45.100 0.234 0.000 0.869 5110 G HN 0.570 nan 8.290 nan 0.000 0.516 5111 L N 1.212 122.446 121.223 0.018 0.000 2.381 5111 L HA 0.471 4.810 4.340 -0.000 0.000 0.274 5111 L C 0.435 177.215 176.870 -0.149 0.000 0.988 5111 L CA -0.955 53.846 54.840 -0.065 0.000 0.824 5111 L CB 2.301 44.324 42.059 -0.061 0.000 1.263 5111 L HN 0.448 nan 8.230 nan 0.000 0.410 5112 K N 1.601 121.912 120.400 -0.148 0.000 2.156 5112 K HA 0.133 4.453 4.320 -0.000 0.000 0.242 5112 K C 0.734 177.242 176.600 -0.153 0.000 1.033 5112 K CA -0.317 55.886 56.287 -0.141 0.000 0.878 5112 K CB 0.822 33.253 32.500 -0.116 0.000 1.057 5112 K HN 0.454 nan 8.250 nan 0.000 0.505 5113 K N 1.119 121.459 120.400 -0.101 0.000 2.211 5113 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 5113 K C 1.491 178.101 176.600 0.017 0.000 1.050 5113 K CA 1.298 57.564 56.287 -0.036 0.000 0.945 5113 K CB -0.133 32.346 32.500 -0.035 0.000 0.732 5113 K HN 0.558 nan 8.250 nan 0.000 0.451 5114 N N 0.113 118.771 118.700 -0.069 0.000 2.494 5114 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 5114 N C 1.146 176.520 175.510 -0.226 0.000 1.076 5114 N CA 1.335 54.347 53.050 -0.063 0.000 0.908 5114 N CB 0.595 39.048 38.487 -0.057 0.000 0.967 5114 N HN 0.272 nan 8.380 nan 0.000 0.449 5115 G N 0.020 108.488 108.800 -0.554 0.000 2.195 5115 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.224 5115 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.224 5115 G C 0.006 174.693 174.900 -0.355 0.000 0.990 5115 G CA 0.307 44.893 45.100 -0.857 0.000 0.639 5115 G HN 0.804 nan 8.290 nan 0.000 0.514 5116 S N -0.573 114.998 115.700 -0.215 0.000 2.646 5116 S HA 0.600 5.070 4.470 -0.000 0.000 0.276 5116 S C 0.924 175.465 174.600 -0.098 0.000 1.222 5116 S CA -0.096 58.033 58.200 -0.119 0.000 1.014 5116 S CB 1.757 64.907 63.200 -0.083 0.000 0.991 5116 S HN 1.623 nan 8.310 nan 0.000 0.533 5117 C N 2.013 121.279 119.300 -0.055 0.000 2.679 5117 C HA 0.340 4.800 4.460 -0.000 0.000 0.417 5117 C C 0.440 175.403 174.990 -0.046 0.000 1.302 5117 C CA -0.201 58.798 59.018 -0.031 0.000 1.973 5117 C CB -0.870 26.867 27.740 -0.006 0.000 2.715 5117 C HN 0.969 nan 8.230 nan 0.000 0.628 5118 K N 5.019 125.396 120.400 -0.039 0.000 2.316 5118 K HA 0.308 4.628 4.320 -0.000 0.000 0.267 5118 K C 0.182 176.735 176.600 -0.078 0.000 1.025 5118 K CA -0.285 55.964 56.287 -0.065 0.000 0.896 5118 K CB 0.394 32.851 32.500 -0.073 0.000 1.124 5118 K HN 0.801 nan 8.250 nan 0.000 0.451 5119 R N 1.993 122.423 120.500 -0.118 0.000 2.538 5119 R HA -0.116 4.224 4.340 -0.000 0.000 0.273 5119 R C 1.359 177.473 176.300 -0.311 0.000 0.967 5119 R CA 0.530 56.508 56.100 -0.203 0.000 1.101 5119 R CB 0.153 30.314 30.300 -0.232 0.000 0.908 5119 R HN 0.938 nan 8.270 nan 0.000 0.411 5120 G N 4.883 113.410 108.800 -0.456 0.000 2.529 5120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 5120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 5120 G C -0.667 173.643 174.900 -0.985 0.000 1.177 5120 G CA 0.555 45.276 45.100 -0.630 0.000 0.773 5120 G HN 0.552 nan 8.290 nan 0.000 0.573 5121 P HA -0.057 nan 4.420 nan 0.000 0.228 5121 P C 1.074 178.252 177.300 -0.205 0.000 1.151 5121 P CA 0.783 63.489 63.100 -0.656 0.000 0.770 5121 P CB 0.142 31.554 31.700 -0.481 0.000 0.786 5122 R N -0.256 120.116 120.500 -0.214 0.000 2.362 5122 R HA 0.146 4.486 4.340 -0.000 0.000 0.227 5122 R C 1.160 177.439 176.300 -0.036 0.000 0.905 5122 R CA 0.380 56.434 56.100 -0.077 0.000 1.067 5122 R CB -0.830 29.413 30.300 -0.094 0.000 1.078 5122 R HN 0.298 nan 8.270 nan 0.000 0.516 5123 T N -0.171 114.363 114.554 -0.035 0.000 2.918 5123 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 5123 T C -0.145 174.610 174.700 0.091 0.000 1.001 5123 T CA -0.518 61.567 62.100 -0.025 0.000 1.041 5123 T CB 1.350 70.279 68.868 0.103 0.000 1.028 5123 T HN 0.491 nan 8.240 nan 0.000 0.511 5124 H N -2.019 117.016 119.070 -0.059 0.000 3.024 5124 H HA 0.406 4.962 4.556 -0.000 0.000 0.324 5124 H C -1.710 173.464 175.328 -0.257 0.000 1.347 5124 H CA -1.357 54.639 56.048 -0.087 0.000 1.182 5124 H CB -0.406 29.374 29.762 0.030 0.000 1.889 5124 H HN 0.599 nan 8.280 nan 0.000 0.528 5125 Y N 1.024 121.406 120.300 0.136 0.000 2.788 5125 Y HA 0.243 4.793 4.550 -0.000 0.000 0.341 5125 Y C 2.067 178.016 175.900 0.081 0.000 1.258 5125 Y CA 2.182 60.272 58.100 -0.016 0.000 1.503 5125 Y CB 0.109 38.623 38.460 0.090 0.000 1.325 5125 Y HN 1.196 nan 8.280 nan 0.000 0.614 5126 G N 0.605 109.459 108.800 0.090 0.000 2.268 5126 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.240 5126 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.240 5126 G C 0.034 174.886 174.900 -0.081 0.000 1.010 5126 G CA -0.100 45.029 45.100 0.048 0.000 0.618 5126 G HN 0.588 nan 8.290 nan 0.000 0.516 5127 Q N 0.688 120.340 119.800 -0.247 0.000 2.313 5127 Q HA 0.412 4.752 4.340 -0.000 0.000 0.266 5127 Q C 1.081 176.899 176.000 -0.304 0.000 0.989 5127 Q CA -0.030 55.576 55.803 -0.329 0.000 0.890 5127 Q CB 0.898 29.326 28.738 -0.516 0.000 1.200 5127 Q HN 0.385 nan 8.270 nan 0.000 0.396 5128 K N 1.518 121.756 120.400 -0.270 0.000 2.362 5128 K HA -0.143 4.177 4.320 -0.000 0.000 0.200 5128 K C 1.775 178.147 176.600 -0.380 0.000 1.046 5128 K CA 0.901 56.997 56.287 -0.319 0.000 0.952 5128 K CB -0.042 32.294 32.500 -0.273 0.000 0.753 5128 K HN 0.667 nan 8.250 nan 0.000 0.466 5129 A N 2.182 124.802 122.820 -0.333 0.000 1.978 5129 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 5129 A C 2.048 179.416 177.584 -0.360 0.000 1.170 5129 A CA 1.478 53.321 52.037 -0.324 0.000 0.636 5129 A CB -0.681 18.172 19.000 -0.246 0.000 0.810 5129 A HN 0.503 nan 8.150 nan 0.000 0.448 5130 I N -3.160 117.209 120.570 -0.336 0.000 3.793 5130 I HA 0.306 4.476 4.170 -0.000 0.000 0.315 5130 I C -0.295 175.710 176.117 -0.188 0.000 1.275 5130 I CA -0.181 61.007 61.300 -0.186 0.000 1.214 5130 I CB -0.105 37.678 38.000 -0.362 0.000 1.018 5130 I HN 0.002 nan 8.210 nan 0.000 0.439 5131 L N 2.302 123.266 121.223 -0.432 0.000 2.278 5131 L HA 0.426 4.765 4.340 -0.000 0.000 0.287 5131 L C -1.014 175.575 176.870 -0.468 0.000 1.072 5131 L CA -0.117 54.513 54.840 -0.349 0.000 0.819 5131 L CB 0.436 42.180 42.059 -0.524 0.000 1.176 5131 L HN 0.036 nan 8.230 nan 0.000 0.435 5132 F N 3.693 123.726 119.950 0.138 0.000 2.532 5132 F HA 0.523 5.050 4.527 -0.000 0.000 0.321 5132 F C -0.275 175.741 175.800 0.360 0.000 1.089 5132 F CA -0.763 57.373 58.000 0.226 0.000 0.926 5132 F CB 2.032 41.193 39.000 0.268 0.000 1.168 5132 F HN 0.188 nan 8.300 nan 0.000 0.459 5133 L N 5.487 127.048 121.223 0.563 0.000 2.319 5133 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 5133 L C -2.714 174.389 176.870 0.388 0.000 1.005 5133 L CA -2.409 52.704 54.840 0.455 0.000 0.828 5133 L CB 1.484 43.825 42.059 0.470 0.000 1.227 5133 L HN 0.219 nan 8.230 nan 0.000 0.415 5134 P HA 0.289 nan 4.420 nan 0.000 0.276 5134 P C -1.208 176.201 177.300 0.181 0.000 1.243 5134 P CA -0.152 63.088 63.100 0.233 0.000 0.768 5134 P CB 0.729 32.542 31.700 0.188 0.000 0.856 5135 L N 5.567 126.900 121.223 0.183 0.000 2.333 5135 L HA 0.600 4.940 4.340 -0.000 0.000 0.263 5135 L C -2.313 174.601 176.870 0.074 0.000 1.014 5135 L CA -2.633 52.282 54.840 0.126 0.000 0.820 5135 L CB 1.448 43.605 42.059 0.163 0.000 1.352 5135 L HN 0.121 nan 8.230 nan 0.000 0.421 5136 P HA 0.111 nan 4.420 nan 0.000 0.272 5136 P C 1.121 178.406 177.300 -0.025 0.000 1.240 5136 P CA -0.391 62.713 63.100 0.006 0.000 0.791 5136 P CB 0.736 32.437 31.700 0.001 0.000 0.978 5137 V N -1.096 118.791 119.914 -0.044 0.000 2.270 5137 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 5137 V C 0.748 176.788 176.094 -0.091 0.000 1.043 5137 V CA 1.402 63.651 62.300 -0.086 0.000 1.014 5137 V CB -1.406 30.371 31.823 -0.076 0.000 0.645 5137 V HN 0.366 nan 8.190 nan 0.000 0.447 5138 S N 1.383 117.048 115.700 -0.059 0.000 2.465 5138 S HA 0.676 5.146 4.470 -0.000 0.000 0.280 5138 S C 0.145 174.722 174.600 -0.039 0.000 1.232 5138 S CA 0.657 58.827 58.200 -0.049 0.000 1.066 5138 S CB -0.199 62.980 63.200 -0.035 0.000 0.929 5138 S HN 1.325 nan 8.310 nan 0.000 0.494 5139 S N 0.000 115.677 115.700 -0.039 0.000 2.498 5139 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 5139 S CA 0.000 nan 58.200 nan 0.000 1.107 5139 S CB 0.000 nan 63.200 nan 0.000 0.593 5139 S HN 0.000 nan 8.310 nan 0.000 0.517