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 2zhl_1_C DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS FQ 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.038 176.000 0.064 0.000 1.003 7 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 7 Q CB 0.000 28.613 28.738 -0.208 0.000 1.108 8 A N 4.252 127.071 122.820 -0.002 0.000 2.407 8 A HA 0.630 4.944 4.320 -0.009 0.000 0.248 8 A C -2.233 175.355 177.584 0.007 0.000 1.082 8 A CA -0.774 51.260 52.037 -0.005 0.000 0.785 8 A CB -0.112 18.858 19.000 -0.050 0.000 1.020 8 A HN 0.531 nan 8.150 nan 0.000 0.489 9 P HA 0.175 nan 4.420 nan 0.000 0.274 9 P C -1.237 176.025 177.300 -0.063 0.000 1.237 9 P CA 0.091 63.216 63.100 0.041 0.000 0.793 9 P CB 0.247 31.947 31.700 0.001 0.000 0.977 10 Y N 0.668 121.066 120.300 0.163 0.000 2.404 10 Y HA 0.285 4.830 4.550 -0.009 0.000 0.344 10 Y C 0.683 176.580 175.900 -0.006 0.000 0.995 10 Y CA -0.053 58.088 58.100 0.068 0.000 1.201 10 Y CB 0.239 38.681 38.460 -0.031 0.000 1.151 10 Y HN 0.050 nan 8.280 nan 0.000 0.517 11 L N 2.716 124.016 121.223 0.128 0.000 2.295 11 L HA 0.316 4.650 4.340 -0.009 0.000 0.285 11 L C 0.616 177.509 176.870 0.037 0.000 1.035 11 L CA -0.813 54.071 54.840 0.073 0.000 0.806 11 L CB 1.349 43.432 42.059 0.039 0.000 1.214 11 L HN 0.708 nan 8.230 nan 0.000 0.426 12 S N 1.697 117.399 115.700 0.003 0.000 3.477 12 S HA -0.107 4.358 4.470 -0.009 0.000 0.371 12 S C -1.999 172.568 174.600 -0.055 0.000 0.965 12 S CA -0.226 57.954 58.200 -0.035 0.000 1.239 12 S CB -1.615 61.577 63.200 -0.014 0.000 0.918 12 S HN 0.540 nan 8.310 nan 0.000 0.498 13 P HA 0.452 nan 4.420 nan 0.000 0.271 13 P C -0.040 177.199 177.300 -0.102 0.000 1.216 13 P CA -0.220 62.773 63.100 -0.178 0.000 0.771 13 P CB 0.687 31.944 31.700 -0.739 0.000 0.864 14 A N 3.405 126.236 122.820 0.019 0.000 2.371 14 A HA 0.376 4.691 4.320 -0.009 0.000 0.257 14 A C 0.084 177.700 177.584 0.054 0.000 1.089 14 A CA -0.414 51.637 52.037 0.023 0.000 0.794 14 A CB 0.167 19.189 19.000 0.037 0.000 1.029 14 A HN 0.400 nan 8.150 nan 0.000 0.488 15 V N 4.351 124.276 119.914 0.019 0.000 2.472 15 V HA 0.378 4.492 4.120 -0.009 0.000 0.290 15 V C -1.675 174.430 176.094 0.018 0.000 1.037 15 V CA -1.090 61.228 62.300 0.029 0.000 0.908 15 V CB 1.069 32.891 31.823 -0.003 0.000 0.985 15 V HN 0.957 nan 8.190 nan 0.000 0.454 16 P HA 0.296 nan 4.420 nan 0.000 0.275 16 P C -1.169 176.151 177.300 0.034 0.000 1.227 16 P CA -0.158 62.952 63.100 0.017 0.000 0.781 16 P CB 0.677 32.368 31.700 -0.015 0.000 0.906 17 F N 1.695 121.553 119.950 -0.153 0.000 2.495 17 F HA 0.481 5.003 4.527 -0.010 0.000 0.327 17 F C -0.653 174.959 175.800 -0.314 0.000 1.103 17 F CA -0.291 57.575 58.000 -0.224 0.000 0.949 17 F CB 1.798 40.671 39.000 -0.212 0.000 1.142 17 F HN 0.240 nan 8.300 nan 0.000 0.457 18 S N 2.855 117.835 115.700 -1.199 0.000 2.536 18 S HA 0.910 5.374 4.470 -0.009 0.000 0.298 18 S C -0.446 172.922 174.600 -2.052 0.000 1.083 18 S CA -0.699 56.514 58.200 -1.646 0.000 0.995 18 S CB 1.740 64.015 63.200 -1.543 0.000 1.058 18 S HN 1.062 nan 8.310 nan 0.000 0.488 19 G N 0.819 108.755 108.800 -1.441 0.000 2.731 19 G HA2 0.540 4.494 3.960 -0.009 0.000 0.298 19 G HA3 0.540 4.494 3.960 -0.009 0.000 0.298 19 G C -0.817 174.088 174.900 0.008 0.000 1.424 19 G CA -0.556 44.110 45.100 -0.723 0.000 1.029 19 G HN 0.548 nan 8.290 nan 0.000 0.518 20 T N 1.529 116.269 114.554 0.309 0.000 2.926 20 T HA 0.262 4.606 4.350 -0.009 0.000 0.307 20 T C 0.539 175.398 174.700 0.264 0.000 1.059 20 T CA 0.514 62.795 62.100 0.302 0.000 1.122 20 T CB 0.572 69.583 68.868 0.239 0.000 0.972 20 T HN 0.290 nan 8.240 nan 0.000 0.545 21 I N 3.218 123.889 120.570 0.167 0.000 2.306 21 I HA 0.174 4.339 4.170 -0.009 0.000 0.288 21 I C 0.660 176.762 176.117 -0.025 0.000 1.036 21 I CA -0.569 60.732 61.300 0.002 0.000 1.221 21 I CB 0.891 38.982 38.000 0.153 0.000 1.385 21 I HN 0.507 nan 8.210 nan 0.000 0.472 22 Q N 4.871 124.598 119.800 -0.121 0.000 2.255 22 Q HA 0.180 4.515 4.340 -0.009 0.000 0.280 22 Q C 1.256 177.238 176.000 -0.030 0.000 1.068 22 Q CA 0.828 56.595 55.803 -0.060 0.000 0.911 22 Q CB 0.579 29.266 28.738 -0.085 0.000 1.157 22 Q HN 1.028 nan 8.270 nan 0.000 0.380 23 G N 2.134 110.942 108.800 0.013 0.000 2.205 23 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.261 23 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.261 23 G C 0.534 175.479 174.900 0.076 0.000 0.980 23 G CA -0.044 45.079 45.100 0.037 0.000 0.632 23 G HN 1.365 nan 8.290 nan 0.000 0.533 24 G N -1.055 107.802 108.800 0.094 0.000 2.855 24 G HA2 0.020 3.974 3.960 -0.009 0.000 0.352 24 G HA3 0.020 3.974 3.960 -0.009 0.000 0.352 24 G C 0.049 175.065 174.900 0.193 0.000 1.415 24 G CA -0.254 44.940 45.100 0.156 0.000 0.871 24 G HN 1.283 nan 8.290 nan 0.000 0.543 25 L N 0.688 122.069 121.223 0.263 0.000 2.456 25 L HA 0.371 4.706 4.340 -0.009 0.000 0.272 25 L C 0.624 177.667 176.870 0.288 0.000 1.189 25 L CA -0.069 54.926 54.840 0.258 0.000 0.846 25 L CB 0.661 42.885 42.059 0.275 0.000 1.111 25 L HN 0.548 nan 8.230 nan 0.000 0.475 26 Q N 1.349 121.230 119.800 0.135 0.000 2.397 26 Q HA 0.234 4.569 4.340 -0.009 0.000 0.275 26 Q C -1.180 174.752 176.000 -0.113 0.000 1.090 26 Q CA -0.914 54.974 55.803 0.141 0.000 0.809 26 Q CB 2.265 31.069 28.738 0.111 0.000 1.362 26 Q HN 0.446 nan 8.270 nan 0.000 0.431 27 D N 0.051 120.397 120.400 -0.090 0.000 2.472 27 D HA 0.220 4.855 4.640 -0.009 0.000 0.248 27 D C 1.031 177.266 176.300 -0.108 0.000 1.174 27 D CA 2.077 55.949 54.000 -0.214 0.000 0.883 27 D CB 0.328 41.126 40.800 -0.003 0.000 1.149 27 D HN 0.754 nan 8.370 nan 0.000 0.488 28 G N 2.862 111.578 108.800 -0.139 0.000 2.213 28 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.236 28 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.236 28 G C 0.323 175.213 174.900 -0.017 0.000 0.991 28 G CA 0.156 45.221 45.100 -0.058 0.000 0.629 28 G HN 0.624 nan 8.290 nan 0.000 0.517 29 L N 1.415 122.627 121.223 -0.018 0.000 2.490 29 L HA 0.586 4.920 4.340 -0.009 0.000 0.274 29 L C 0.316 177.245 176.870 0.098 0.000 1.201 29 L CA 0.526 55.408 54.840 0.069 0.000 0.869 29 L CB 0.668 42.786 42.059 0.099 0.000 1.123 29 L HN 0.361 nan 8.230 nan 0.000 0.484 30 Q N 5.034 124.927 119.800 0.155 0.000 2.325 30 Q HA 0.533 4.868 4.340 -0.009 0.000 0.270 30 Q C -1.382 174.757 176.000 0.231 0.000 1.020 30 Q CA -0.511 55.395 55.803 0.172 0.000 0.785 30 Q CB 2.079 30.889 28.738 0.120 0.000 1.259 30 Q HN 0.550 nan 8.270 nan 0.000 0.452 31 I N 1.813 122.560 120.570 0.295 0.000 2.355 31 I HA 0.265 4.430 4.170 -0.009 0.000 0.288 31 I C -0.143 176.141 176.117 0.280 0.000 0.999 31 I CA -0.158 61.306 61.300 0.273 0.000 1.163 31 I CB 1.963 40.257 38.000 0.491 0.000 1.316 31 I HN 0.390 nan 8.210 nan 0.000 0.454 32 T N 5.695 120.315 114.554 0.111 0.000 2.799 32 T HA 0.558 4.903 4.350 -0.009 0.000 0.286 32 T C -0.200 174.515 174.700 0.026 0.000 0.973 32 T CA -0.448 61.715 62.100 0.105 0.000 1.035 32 T CB 1.244 70.189 68.868 0.127 0.000 0.932 32 T HN 0.210 nan 8.240 nan 0.000 0.469 33 V N 5.027 124.977 119.914 0.059 0.000 2.407 33 V HA 0.462 4.577 4.120 -0.009 0.000 0.291 33 V C -0.075 175.896 176.094 -0.206 0.000 1.018 33 V CA -0.988 61.305 62.300 -0.013 0.000 0.842 33 V CB 1.392 33.368 31.823 0.255 0.000 0.996 33 V HN 0.799 nan 8.190 nan 0.000 0.426 34 N N 3.416 121.738 118.700 -0.629 0.000 2.354 34 N HA 0.784 5.519 4.740 -0.009 0.000 0.287 34 N C -0.187 174.780 175.510 -0.906 0.000 1.016 34 N CA 0.319 52.836 53.050 -0.888 0.000 0.871 34 N CB 2.637 40.342 38.487 -1.302 0.000 1.299 34 N HN 0.833 nan 8.380 nan 0.000 0.482 35 G N 0.903 108.919 108.800 -1.306 0.000 2.510 35 G HA2 0.381 4.336 3.960 -0.009 0.000 0.277 35 G HA3 0.381 4.336 3.960 -0.009 0.000 0.277 35 G C -1.726 172.674 174.900 -0.834 0.000 1.223 35 G CA -0.268 44.269 45.100 -0.938 0.000 0.887 35 G HN 0.392 nan 8.290 nan 0.000 0.485 36 T N 0.236 114.594 114.554 -0.327 0.000 2.916 36 T HA 0.531 4.876 4.350 -0.009 0.000 0.298 36 T C -0.474 174.276 174.700 0.084 0.000 1.031 36 T CA -0.306 61.759 62.100 -0.058 0.000 0.993 36 T CB 1.921 70.736 68.868 -0.090 0.000 1.045 36 T HN 0.532 nan 8.240 nan 0.000 0.454 37 V N 4.646 124.634 119.914 0.123 0.000 2.470 37 V HA 0.218 4.333 4.120 -0.009 0.000 0.276 37 V C 0.574 176.584 176.094 -0.139 0.000 1.040 37 V CA -0.517 61.706 62.300 -0.129 0.000 1.008 37 V CB 0.069 31.809 31.823 -0.138 0.000 0.990 37 V HN 0.696 nan 8.190 nan 0.000 0.477 38 L N 4.330 125.455 121.223 -0.162 0.000 2.467 38 L HA 0.135 4.469 4.340 -0.009 0.000 0.270 38 L C 1.685 178.453 176.870 -0.171 0.000 1.205 38 L CA 0.285 55.044 54.840 -0.134 0.000 0.828 38 L CB 0.872 42.866 42.059 -0.108 0.000 1.101 38 L HN 0.866 nan 8.230 nan 0.000 0.479 39 S N -0.967 114.654 115.700 -0.132 0.000 2.458 39 S HA -0.035 4.429 4.470 -0.009 0.000 0.223 39 S C 0.851 175.373 174.600 -0.129 0.000 1.019 39 S CA 0.408 58.523 58.200 -0.141 0.000 0.937 39 S CB 0.093 63.236 63.200 -0.095 0.000 0.788 39 S HN 0.734 nan 8.310 nan 0.000 0.511 40 S N -0.197 115.444 115.700 -0.099 0.000 2.686 40 S HA 0.452 4.916 4.470 -0.009 0.000 0.223 40 S C -0.334 174.231 174.600 -0.058 0.000 0.885 40 S CA -0.598 57.558 58.200 -0.074 0.000 1.115 40 S CB 0.195 63.362 63.200 -0.055 0.000 1.459 40 S HN 0.130 nan 8.310 nan 0.000 0.444 41 S N 1.413 117.074 115.700 -0.066 0.000 2.558 41 S HA 0.745 5.210 4.470 -0.009 0.000 0.238 41 S C 0.590 175.170 174.600 -0.033 0.000 1.183 41 S CA -0.097 58.076 58.200 -0.046 0.000 1.185 41 S CB 0.399 63.570 63.200 -0.050 0.000 1.003 41 S HN 1.560 nan 8.310 nan 0.000 0.478 42 G N 1.479 110.262 108.800 -0.028 0.000 2.566 42 G HA2 -0.129 3.826 3.960 -0.009 0.000 0.599 42 G HA3 -0.129 3.826 3.960 -0.009 0.000 0.599 42 G C 0.107 175.011 174.900 0.007 0.000 1.292 42 G CA -0.149 44.948 45.100 -0.005 0.000 0.922 42 G HN 0.629 nan 8.290 nan 0.000 0.514 43 T N -2.671 111.913 114.554 0.050 0.000 3.170 43 T HA 0.588 4.933 4.350 -0.009 0.000 0.288 43 T C 0.441 175.255 174.700 0.190 0.000 0.992 43 T CA 0.829 63.002 62.100 0.121 0.000 0.909 43 T CB -0.047 68.870 68.868 0.082 0.000 1.133 43 T HN 1.437 nan 8.240 nan 0.000 0.530 44 R N 0.341 120.923 120.500 0.137 0.000 2.692 44 R HA 0.725 5.059 4.340 -0.009 0.000 0.269 44 R C -1.626 174.743 176.300 0.115 0.000 1.030 44 R CA -1.217 54.909 56.100 0.043 0.000 0.882 44 R CB 0.973 31.194 30.300 -0.132 0.000 1.250 44 R HN 0.217 nan 8.270 nan 0.000 0.465 45 F N -0.789 119.060 119.950 -0.169 0.000 2.650 45 F HA 0.967 5.489 4.527 -0.008 0.000 0.320 45 F C -1.600 174.046 175.800 -0.258 0.000 1.091 45 F CA -1.151 56.738 58.000 -0.185 0.000 0.962 45 F CB 2.051 40.938 39.000 -0.188 0.000 1.363 45 F HN 0.856 nan 8.300 nan 0.000 0.482 46 A N 1.291 124.074 122.820 -0.062 0.000 2.486 46 A HA 0.748 5.063 4.320 -0.009 0.000 0.300 46 A C -2.011 175.541 177.584 -0.054 0.000 1.048 46 A CA -0.827 51.058 52.037 -0.252 0.000 0.696 46 A CB 1.685 20.578 19.000 -0.178 0.000 1.278 46 A HN 0.866 nan 8.150 nan 0.000 0.405 47 V N 2.214 122.056 119.914 -0.120 0.000 2.417 47 V HA 0.394 4.508 4.120 -0.009 0.000 0.291 47 V C -0.367 175.488 176.094 -0.399 0.000 1.024 47 V CA -0.571 61.608 62.300 -0.202 0.000 0.861 47 V CB 1.352 33.081 31.823 -0.156 0.000 0.985 47 V HN 0.916 nan 8.190 nan 0.000 0.436 48 N N 3.863 122.311 118.700 -0.419 0.000 2.354 48 N HA 0.630 5.365 4.740 -0.009 0.000 0.287 48 N C -1.440 173.760 175.510 -0.517 0.000 1.016 48 N CA -0.493 52.372 53.050 -0.308 0.000 0.871 48 N CB 1.842 40.290 38.487 -0.065 0.000 1.299 48 N HN 0.502 nan 8.380 nan 0.000 0.482 49 F N 2.264 122.140 119.950 -0.123 0.000 2.361 49 F HA 0.328 4.850 4.527 -0.010 0.000 0.364 49 F C 0.611 176.471 175.800 0.100 0.000 1.120 49 F CA -0.457 57.552 58.000 0.014 0.000 1.102 49 F CB 0.888 39.917 39.000 0.048 0.000 1.183 49 F HN 0.395 nan 8.300 nan 0.000 0.476 50 Q N 0.456 120.388 119.800 0.219 0.000 2.615 50 Q HA 0.650 4.985 4.340 -0.009 0.000 0.298 50 Q C -1.457 174.636 176.000 0.155 0.000 1.023 50 Q CA -1.219 54.676 55.803 0.154 0.000 0.768 50 Q CB 2.021 30.802 28.738 0.070 0.000 1.500 50 Q HN 0.319 nan 8.270 nan 0.000 0.441 51 T N 1.090 115.710 114.554 0.109 0.000 2.770 51 T HA 0.620 4.964 4.350 -0.009 0.000 0.297 51 T C 0.162 174.910 174.700 0.080 0.000 0.997 51 T CA 0.408 62.564 62.100 0.093 0.000 0.949 51 T CB 0.529 69.434 68.868 0.062 0.000 0.941 51 T HN 1.020 nan 8.240 nan 0.000 0.457 52 G N 2.285 111.145 108.800 0.100 0.000 2.804 52 G HA2 -0.200 3.754 3.960 -0.009 0.000 0.230 52 G HA3 -0.200 3.754 3.960 -0.009 0.000 0.230 52 G C -0.023 175.045 174.900 0.280 0.000 1.386 52 G CA -0.628 44.527 45.100 0.091 0.000 0.875 52 G HN 0.519 nan 8.290 nan 0.000 0.557 53 F N 1.357 121.275 119.950 -0.054 0.000 2.765 53 F HA 0.174 4.696 4.527 -0.009 0.000 0.302 53 F C 2.745 178.505 175.800 -0.067 0.000 1.111 53 F CA 0.882 58.835 58.000 -0.078 0.000 1.359 53 F CB -0.284 38.662 39.000 -0.089 0.000 1.097 53 F HN 0.627 nan 8.300 nan 0.000 0.577 54 S N -0.354 115.417 115.700 0.117 0.000 2.371 54 S HA 0.157 4.621 4.470 -0.009 0.000 0.224 54 S C 2.035 176.638 174.600 0.005 0.000 1.029 54 S CA 1.050 59.276 58.200 0.044 0.000 0.978 54 S CB -0.442 62.766 63.200 0.013 0.000 0.833 54 S HN 0.481 nan 8.310 nan 0.000 0.466 55 G N 1.277 110.072 108.800 -0.009 0.000 2.157 55 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.239 55 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.239 55 G C 0.482 175.307 174.900 -0.124 0.000 0.982 55 G CA 0.345 45.416 45.100 -0.049 0.000 0.650 55 G HN 0.604 nan 8.290 nan 0.000 0.527 56 N N 0.302 118.935 118.700 -0.112 0.000 2.446 56 N HA 0.107 4.841 4.740 -0.009 0.000 0.179 56 N C -0.247 175.148 175.510 -0.193 0.000 1.054 56 N CA 0.623 53.572 53.050 -0.168 0.000 0.905 56 N CB 0.239 38.661 38.487 -0.109 0.000 0.973 56 N HN 0.343 nan 8.380 nan 0.000 0.448 57 D N 0.910 121.234 120.400 -0.126 0.000 2.421 57 D HA 0.286 4.921 4.640 -0.009 0.000 0.254 57 D C -0.865 175.410 176.300 -0.042 0.000 1.238 57 D CA -0.131 53.816 54.000 -0.088 0.000 0.919 57 D CB 1.574 42.354 40.800 -0.033 0.000 1.152 57 D HN 0.038 nan 8.370 nan 0.000 0.552 58 I N 1.841 122.373 120.570 -0.063 0.000 2.411 58 I HA 0.231 4.396 4.170 -0.009 0.000 0.284 58 I C 1.316 177.532 176.117 0.165 0.000 1.012 58 I CA -0.482 60.846 61.300 0.047 0.000 1.119 58 I CB 2.025 40.033 38.000 0.014 0.000 1.261 58 I HN 0.307 nan 8.210 nan 0.000 0.448 59 A N 6.523 129.499 122.820 0.260 0.000 1.930 59 A HA -0.046 4.268 4.320 -0.009 0.000 0.217 59 A C 0.509 178.404 177.584 0.519 0.000 1.175 59 A CA 1.574 53.838 52.037 0.379 0.000 0.627 59 A CB 0.123 19.384 19.000 0.436 0.000 0.815 59 A HN 0.547 nan 8.150 nan 0.000 0.443 60 F N -0.487 119.579 119.950 0.194 0.000 2.653 60 F HA 0.495 5.016 4.527 -0.010 0.000 0.327 60 F C -1.184 174.646 175.800 0.050 0.000 1.195 60 F CA -1.907 56.071 58.000 -0.038 0.000 0.993 60 F CB 0.808 39.512 39.000 -0.494 0.000 1.259 60 F HN 0.219 nan 8.300 nan 0.000 0.478 61 H N 6.437 125.472 119.070 -0.058 0.000 2.504 61 H HA 0.512 5.062 4.556 -0.010 0.000 0.322 61 H C -1.951 173.150 175.328 -0.378 0.000 1.055 61 H CA -0.646 55.311 56.048 -0.152 0.000 1.231 61 H CB 1.024 30.898 29.762 0.187 0.000 1.417 61 H HN 0.481 nan 8.280 nan 0.000 0.472 62 F N 5.706 125.108 119.950 -0.915 0.000 2.403 62 F HA 0.350 4.873 4.527 -0.007 0.000 0.355 62 F C -1.117 174.223 175.800 -0.766 0.000 1.119 62 F CA -0.771 56.776 58.000 -0.755 0.000 1.007 62 F CB 0.871 39.502 39.000 -0.614 0.000 1.194 62 F HN 0.644 nan 8.300 nan 0.000 0.443 63 N N 7.606 125.569 118.700 -1.228 0.000 2.727 63 N HA 0.435 5.170 4.740 -0.009 0.000 0.252 63 N C -3.174 171.703 175.510 -1.054 0.000 1.283 63 N CA -2.241 50.151 53.050 -1.095 0.000 0.782 63 N CB 1.323 39.210 38.487 -0.999 0.000 1.199 63 N HN 0.122 nan 8.380 nan 0.000 0.520 64 P HA 0.176 nan 4.420 nan 0.000 0.267 64 P C -0.841 175.877 177.300 -0.969 0.000 1.205 64 P CA 0.226 62.647 63.100 -1.131 0.000 0.765 64 P CB 0.525 31.413 31.700 -1.353 0.000 0.828 65 R N 3.022 122.948 120.500 -0.956 0.000 2.451 65 R HA 0.364 4.698 4.340 -0.009 0.000 0.307 65 R C -0.620 175.282 176.300 -0.664 0.000 0.965 65 R CA -0.542 55.106 56.100 -0.754 0.000 0.865 65 R CB 0.932 30.654 30.300 -0.965 0.000 1.174 65 R HN 0.396 nan 8.270 nan 0.000 0.455 66 F N 2.391 122.227 119.950 -0.190 0.000 2.669 66 F HA 0.238 4.760 4.527 -0.009 0.000 0.353 66 F C 0.255 176.028 175.800 -0.045 0.000 1.192 66 F CA -0.001 57.952 58.000 -0.079 0.000 1.317 66 F CB 0.194 39.171 39.000 -0.040 0.000 1.652 66 F HN 0.306 nan 8.300 nan 0.000 0.608 67 E N -0.535 119.692 120.200 0.044 0.000 2.383 67 E HA 0.191 4.536 4.350 -0.009 0.000 0.275 67 E C -0.613 176.101 176.600 0.190 0.000 0.918 67 E CA -1.001 55.458 56.400 0.098 0.000 0.764 67 E CB 1.535 31.273 29.700 0.064 0.000 1.252 67 E HN 0.126 nan 8.360 nan 0.000 0.449 68 D N 0.988 121.475 120.400 0.144 0.000 2.737 68 D HA -0.249 4.385 4.640 -0.009 0.000 0.233 68 D C 0.763 177.126 176.300 0.105 0.000 1.155 68 D CA 1.714 55.782 54.000 0.113 0.000 0.667 68 D CB -0.901 39.962 40.800 0.106 0.000 1.060 68 D HN 0.976 nan 8.370 nan 0.000 0.427 69 G N -1.120 107.747 108.800 0.111 0.000 2.232 69 G HA2 0.076 4.031 3.960 -0.009 0.000 0.226 69 G HA3 0.076 4.031 3.960 -0.009 0.000 0.226 69 G C 0.604 175.578 174.900 0.124 0.000 0.996 69 G CA 0.561 45.720 45.100 0.098 0.000 0.626 69 G HN 1.538 nan 8.290 nan 0.000 0.509 70 G N -0.816 108.084 108.800 0.167 0.000 3.338 70 G HA2 0.533 4.488 3.960 -0.009 0.000 0.686 70 G HA3 0.533 4.488 3.960 -0.009 0.000 0.686 70 G C -0.438 174.550 174.900 0.147 0.000 1.053 70 G CA 0.265 45.406 45.100 0.069 0.000 0.852 70 G HN 2.284 nan 8.290 nan 0.000 0.545 71 Y N -1.653 118.544 120.300 -0.171 0.000 2.713 71 Y HA 0.745 5.294 4.550 -0.001 0.000 0.335 71 Y C -0.847 174.917 175.900 -0.227 0.000 1.222 71 Y CA -1.645 56.368 58.100 -0.145 0.000 1.061 71 Y CB 0.969 39.354 38.460 -0.125 0.000 1.314 71 Y HN 0.827 nan 8.280 nan 0.000 0.453 72 V N 2.398 122.258 119.914 -0.089 0.000 2.487 72 V HA 0.548 4.662 4.120 -0.009 0.000 0.298 72 V C -0.676 175.309 176.094 -0.182 0.000 1.028 72 V CA -0.894 61.222 62.300 -0.308 0.000 0.860 72 V CB 1.462 33.185 31.823 -0.166 0.000 0.991 72 V HN 0.704 nan 8.190 nan 0.000 0.427 73 V N 3.609 123.322 119.914 -0.335 0.000 2.439 73 V HA 0.363 4.477 4.120 -0.009 0.000 0.282 73 V C -0.031 175.936 176.094 -0.211 0.000 1.039 73 V CA -0.268 61.932 62.300 -0.167 0.000 0.913 73 V CB 1.440 33.165 31.823 -0.164 0.000 0.983 73 V HN 1.004 nan 8.190 nan 0.000 0.460 74 C N 5.353 124.658 119.300 0.007 0.000 2.351 74 C HA 0.758 5.213 4.460 -0.009 0.000 0.326 74 C C 0.262 175.382 174.990 0.216 0.000 1.272 74 C CA -0.508 58.571 59.018 0.101 0.000 1.650 74 C CB 0.809 28.730 27.740 0.301 0.000 2.257 74 C HN 0.964 nan 8.230 nan 0.000 0.505 75 N N 0.223 119.057 118.700 0.224 0.000 3.106 75 N HA 0.568 5.302 4.740 -0.009 0.000 0.253 75 N C -1.539 174.313 175.510 0.569 0.000 1.506 75 N CA -0.207 53.107 53.050 0.439 0.000 0.876 75 N CB 2.243 40.919 38.487 0.314 0.000 1.452 75 N HN 0.578 nan 8.380 nan 0.000 0.542 76 T N 0.703 115.635 114.554 0.629 0.000 2.886 76 T HA 0.484 4.828 4.350 -0.009 0.000 0.292 76 T C -0.812 174.069 174.700 0.300 0.000 1.012 76 T CA -0.531 61.857 62.100 0.480 0.000 0.982 76 T CB 1.578 70.715 68.868 0.448 0.000 1.018 76 T HN 0.390 nan 8.240 nan 0.000 0.451 77 R N 2.183 122.640 120.500 -0.072 0.000 2.437 77 R HA 0.486 4.821 4.340 -0.009 0.000 0.310 77 R C -1.109 175.054 176.300 -0.227 0.000 0.955 77 R CA -0.560 55.249 56.100 -0.486 0.000 0.851 77 R CB 0.942 30.443 30.300 -1.331 0.000 1.161 77 R HN 0.621 nan 8.270 nan 0.000 0.446 78 Q N 2.914 122.619 119.800 -0.159 0.000 2.310 78 Q HA 0.253 4.588 4.340 -0.009 0.000 0.270 78 Q C -0.838 175.104 176.000 -0.097 0.000 1.025 78 Q CA -0.685 55.068 55.803 -0.084 0.000 0.772 78 Q CB 1.937 30.667 28.738 -0.014 0.000 1.253 78 Q HN 0.791 nan 8.270 nan 0.000 0.450 79 N N 1.707 120.352 118.700 -0.092 0.000 2.727 79 N HA -0.287 4.447 4.740 -0.009 0.000 0.249 79 N C 0.561 176.008 175.510 -0.105 0.000 1.048 79 N CA 0.462 53.465 53.050 -0.079 0.000 0.714 79 N CB -0.807 37.653 38.487 -0.046 0.000 0.959 79 N HN 1.108 nan 8.380 nan 0.000 0.544 80 G N -1.322 107.374 108.800 -0.172 0.000 2.205 80 G HA2 -0.342 3.613 3.960 -0.009 0.000 0.261 80 G HA3 -0.342 3.613 3.960 -0.009 0.000 0.261 80 G C 0.073 174.827 174.900 -0.244 0.000 0.980 80 G CA 0.409 45.385 45.100 -0.207 0.000 0.632 80 G HN 0.765 nan 8.290 nan 0.000 0.533 81 S N 0.091 115.670 115.700 -0.201 0.000 2.422 81 S HA 0.566 5.030 4.470 -0.009 0.000 0.308 81 S C 0.120 174.644 174.600 -0.127 0.000 1.097 81 S CA -0.549 57.584 58.200 -0.111 0.000 1.099 81 S CB 0.209 63.393 63.200 -0.026 0.000 0.976 81 S HN 0.315 nan 8.310 nan 0.000 0.471 82 W N 3.486 124.791 121.300 0.008 0.000 2.190 82 W HA 0.474 5.131 4.660 -0.006 0.000 0.330 82 W C 1.250 177.795 176.519 0.043 0.000 1.299 82 W CA -0.321 57.033 57.345 0.016 0.000 1.215 82 W CB 0.539 29.995 29.460 -0.007 0.000 1.147 82 W HN 0.876 nan 8.180 nan 0.000 0.563 83 G N 2.765 111.792 108.800 0.378 0.000 2.510 83 G HA2 0.440 4.394 3.960 -0.009 0.000 0.280 83 G HA3 0.440 4.394 3.960 -0.009 0.000 0.280 83 G C -2.422 172.615 174.900 0.227 0.000 1.386 83 G CA -1.228 44.026 45.100 0.256 0.000 1.047 83 G HN 0.265 nan 8.290 nan 0.000 0.527 84 P HA 0.140 nan 4.420 nan 0.000 0.271 84 P C -0.439 176.955 177.300 0.157 0.000 1.226 84 P CA 0.187 63.365 63.100 0.130 0.000 0.765 84 P CB 0.953 32.712 31.700 0.100 0.000 0.835 85 E N 2.373 122.642 120.200 0.114 0.000 2.360 85 E HA 0.083 4.428 4.350 -0.009 0.000 0.269 85 E C -0.135 176.542 176.600 0.129 0.000 1.022 85 E CA -0.063 56.407 56.400 0.117 0.000 0.887 85 E CB 0.605 30.331 29.700 0.044 0.000 0.990 85 E HN 0.428 nan 8.360 nan 0.000 0.426 86 E N 3.119 123.433 120.200 0.191 0.000 2.055 86 E HA 0.185 4.530 4.350 -0.009 0.000 0.274 86 E C -0.650 176.021 176.600 0.118 0.000 0.949 86 E CA -0.303 56.198 56.400 0.167 0.000 0.775 86 E CB 0.984 30.843 29.700 0.265 0.000 1.097 86 E HN 0.138 nan 8.360 nan 0.000 0.404 87 R N 2.578 123.112 120.500 0.058 0.000 2.312 87 R HA 0.301 4.635 4.340 -0.009 0.000 0.311 87 R C -0.300 175.999 176.300 -0.002 0.000 1.004 87 R CA -0.795 55.334 56.100 0.047 0.000 0.902 87 R CB 1.136 31.442 30.300 0.011 0.000 1.073 87 R HN 0.101 nan 8.270 nan 0.000 0.457 88 K N 1.223 121.626 120.400 0.006 0.000 2.263 88 K HA 0.108 4.423 4.320 -0.009 0.000 0.272 88 K C 0.127 176.693 176.600 -0.057 0.000 1.033 88 K CA -0.308 55.934 56.287 -0.076 0.000 0.884 88 K CB 1.093 33.532 32.500 -0.102 0.000 1.107 88 K HN 0.607 nan 8.250 nan 0.000 0.460 89 T N 0.641 115.035 114.554 -0.267 0.000 3.330 89 T HA 0.221 4.566 4.350 -0.009 0.000 0.249 89 T C -0.316 174.275 174.700 -0.182 0.000 0.980 89 T CA -0.368 61.623 62.100 -0.181 0.000 0.920 89 T CB -0.781 67.970 68.868 -0.195 0.000 1.065 89 T HN 0.572 nan 8.240 nan 0.000 0.588 90 H N 0.800 119.966 119.070 0.160 0.000 2.529 90 H HA 0.589 5.139 4.556 -0.009 0.000 0.348 90 H C -0.793 174.644 175.328 0.182 0.000 1.079 90 H CA -1.229 54.924 56.048 0.175 0.000 1.198 90 H CB 1.632 31.531 29.762 0.228 0.000 1.521 90 H HN 0.126 nan 8.280 nan 0.000 0.514 91 M N 5.661 125.370 119.600 0.180 0.000 2.047 91 M HA 0.270 4.745 4.480 -0.009 0.000 0.342 91 M C -2.204 174.053 176.300 -0.072 0.000 1.058 91 M CA -2.591 52.718 55.300 0.014 0.000 0.991 91 M CB 0.969 33.568 32.600 -0.001 0.000 1.474 91 M HN 0.415 nan 8.290 nan 0.000 0.419 92 P HA 0.177 nan 4.420 nan 0.000 0.257 92 P C -0.875 176.062 177.300 -0.605 0.000 1.281 92 P CA 0.329 63.105 63.100 -0.540 0.000 0.826 92 P CB -0.072 31.028 31.700 -0.999 0.000 1.237 93 F N 0.032 119.950 119.950 -0.054 0.000 2.523 93 F HA 0.497 5.018 4.527 -0.010 0.000 0.329 93 F C 0.771 176.715 175.800 0.240 0.000 1.061 93 F CA -0.755 57.312 58.000 0.112 0.000 0.967 93 F CB 1.511 40.645 39.000 0.223 0.000 1.218 93 F HN -0.330 nan 8.300 nan 0.000 0.480 94 Q N 1.217 121.248 119.800 0.385 0.000 2.340 94 Q HA 0.350 4.685 4.340 -0.009 0.000 0.268 94 Q C -1.084 174.958 176.000 0.070 0.000 1.031 94 Q CA -1.175 54.764 55.803 0.226 0.000 0.804 94 Q CB 2.700 31.508 28.738 0.117 0.000 1.286 94 Q HN 0.484 nan 8.270 nan 0.000 0.448 95 K N 0.304 120.590 120.400 -0.190 0.000 2.448 95 K HA 0.176 4.490 4.320 -0.009 0.000 0.278 95 K C 0.864 177.374 176.600 -0.149 0.000 1.009 95 K CA 1.100 57.170 56.287 -0.361 0.000 0.995 95 K CB 0.275 32.476 32.500 -0.498 0.000 0.917 95 K HN 0.948 nan 8.250 nan 0.000 0.481 96 G N 1.745 110.468 108.800 -0.127 0.000 2.175 96 G HA2 -0.210 3.745 3.960 -0.009 0.000 0.244 96 G HA3 -0.210 3.745 3.960 -0.009 0.000 0.244 96 G C -0.042 174.841 174.900 -0.027 0.000 0.982 96 G CA -0.281 44.776 45.100 -0.072 0.000 0.641 96 G HN 0.391 nan 8.290 nan 0.000 0.527 97 M N 1.196 120.804 119.600 0.013 0.000 2.598 97 M HA 0.461 4.936 4.480 -0.009 0.000 0.317 97 M C -2.433 173.927 176.300 0.100 0.000 1.179 97 M CA -2.493 52.838 55.300 0.052 0.000 0.936 97 M CB 1.407 34.051 32.600 0.075 0.000 1.713 97 M HN -0.043 nan 8.290 nan 0.000 0.460 98 P HA 0.356 nan 4.420 nan 0.000 0.272 98 P C -1.309 176.065 177.300 0.123 0.000 1.223 98 P CA -0.002 63.097 63.100 -0.001 0.000 0.784 98 P CB 0.279 31.940 31.700 -0.065 0.000 0.923 99 F N -1.174 118.781 119.950 0.008 0.000 2.626 99 F HA 0.704 5.226 4.527 -0.008 0.000 0.311 99 F C -1.446 174.359 175.800 0.009 0.000 1.088 99 F CA -1.375 56.671 58.000 0.077 0.000 0.949 99 F CB 1.640 40.818 39.000 0.297 0.000 1.322 99 F HN 0.138 nan 8.300 nan 0.000 0.461 100 D N 2.289 122.800 120.400 0.185 0.000 2.549 100 D HA 0.530 5.165 4.640 -0.009 0.000 0.251 100 D C -2.043 174.373 176.300 0.193 0.000 1.153 100 D CA -0.239 53.791 54.000 0.049 0.000 0.861 100 D CB 1.734 42.521 40.800 -0.023 0.000 1.207 100 D HN 0.668 nan 8.370 nan 0.000 0.543 101 L N 4.450 125.807 121.223 0.224 0.000 2.341 101 L HA 0.627 4.962 4.340 -0.009 0.000 0.278 101 L C -1.513 175.323 176.870 -0.057 0.000 1.005 101 L CA -0.919 53.977 54.840 0.094 0.000 0.818 101 L CB 1.470 43.683 42.059 0.257 0.000 1.259 101 L HN 0.679 nan 8.230 nan 0.000 0.418 102 C N 4.973 124.137 119.300 -0.227 0.000 2.431 102 C HA 0.667 5.122 4.460 -0.009 0.000 0.321 102 C C -0.950 173.885 174.990 -0.259 0.000 1.202 102 C CA -0.767 58.189 59.018 -0.104 0.000 1.398 102 C CB 0.190 27.920 27.740 -0.016 0.000 2.047 102 C HN 0.628 nan 8.230 nan 0.000 0.465 103 F N 5.782 125.810 119.950 0.130 0.000 2.426 103 F HA 0.597 5.118 4.527 -0.010 0.000 0.348 103 F C -0.040 175.835 175.800 0.125 0.000 1.124 103 F CA -0.660 57.435 58.000 0.157 0.000 1.008 103 F CB 1.465 40.600 39.000 0.225 0.000 1.139 103 F HN 0.412 nan 8.300 nan 0.000 0.452 104 L N 5.121 126.480 121.223 0.226 0.000 2.296 104 L HA 0.684 5.019 4.340 -0.009 0.000 0.286 104 L C -1.005 175.863 176.870 -0.002 0.000 1.023 104 L CA -0.583 54.313 54.840 0.093 0.000 0.812 104 L CB 1.334 43.410 42.059 0.027 0.000 1.223 104 L HN 0.343 nan 8.230 nan 0.000 0.421 105 V N 5.767 125.602 119.914 -0.132 0.000 2.432 105 V HA 0.463 4.578 4.120 -0.009 0.000 0.275 105 V C 0.147 176.011 176.094 -0.383 0.000 1.043 105 V CA -0.480 61.564 62.300 -0.427 0.000 0.925 105 V CB 0.903 32.397 31.823 -0.549 0.000 0.985 105 V HN 0.833 nan 8.190 nan 0.000 0.466 106 Q N 2.318 121.888 119.800 -0.384 0.000 2.495 106 Q HA 0.436 4.770 4.340 -0.009 0.000 0.283 106 Q C 0.961 176.869 176.000 -0.153 0.000 1.097 106 Q CA -0.774 54.884 55.803 -0.241 0.000 0.836 106 Q CB 1.950 30.588 28.738 -0.167 0.000 1.426 106 Q HN 0.652 nan 8.270 nan 0.000 0.459 107 S N 0.543 116.241 115.700 -0.003 0.000 2.374 107 S HA -0.191 4.274 4.470 -0.009 0.000 0.227 107 S C 1.728 176.528 174.600 0.333 0.000 1.037 107 S CA 2.111 60.436 58.200 0.209 0.000 1.024 107 S CB -0.184 63.112 63.200 0.160 0.000 0.861 107 S HN 0.743 nan 8.310 nan 0.000 0.456 108 S N 0.694 116.498 115.700 0.175 0.000 2.502 108 S HA 0.151 4.616 4.470 -0.009 0.000 0.215 108 S C 0.122 174.635 174.600 -0.145 0.000 1.009 108 S CA -0.116 58.202 58.200 0.198 0.000 0.908 108 S CB 0.021 63.355 63.200 0.223 0.000 0.801 108 S HN 0.635 nan 8.310 nan 0.000 0.505 109 D N -0.432 119.628 120.400 -0.567 0.000 2.639 109 D HA 0.341 4.975 4.640 -0.009 0.000 0.271 109 D C -1.538 174.249 176.300 -0.856 0.000 1.254 109 D CA -0.701 52.709 54.000 -0.983 0.000 0.810 109 D CB 0.267 40.461 40.800 -1.010 0.000 1.351 109 D HN 0.096 nan 8.370 nan 0.000 0.427 110 F N 0.282 119.858 119.950 -0.623 0.000 2.394 110 F HA 0.392 4.913 4.527 -0.009 0.000 0.340 110 F C 1.029 176.689 175.800 -0.234 0.000 1.105 110 F CA -0.327 57.491 58.000 -0.302 0.000 1.124 110 F CB 1.572 40.407 39.000 -0.275 0.000 1.145 110 F HN -0.120 nan 8.300 nan 0.000 0.505 111 K N 2.390 122.826 120.400 0.061 0.000 2.182 111 K HA 0.643 4.958 4.320 -0.009 0.000 0.262 111 K C -1.352 175.300 176.600 0.086 0.000 0.957 111 K CA -0.810 55.494 56.287 0.029 0.000 0.842 111 K CB 2.250 34.731 32.500 -0.032 0.000 1.099 111 K HN 0.311 nan 8.250 nan 0.000 0.438 112 V N 4.602 124.544 119.914 0.047 0.000 2.378 112 V HA 0.362 4.477 4.120 -0.009 0.000 0.288 112 V C -0.205 175.849 176.094 -0.066 0.000 1.016 112 V CA -0.711 61.516 62.300 -0.122 0.000 0.840 112 V CB 1.282 33.019 31.823 -0.144 0.000 0.994 112 V HN 0.746 nan 8.190 nan 0.000 0.431 113 M N 4.698 124.210 119.600 -0.146 0.000 2.238 113 M HA 0.576 5.050 4.480 -0.009 0.000 0.350 113 M C -0.993 175.237 176.300 -0.116 0.000 1.138 113 M CA -0.646 54.611 55.300 -0.072 0.000 1.040 113 M CB 2.029 34.597 32.600 -0.054 0.000 1.639 113 M HN 0.370 nan 8.290 nan 0.000 0.451 114 V N 4.171 124.032 119.914 -0.088 0.000 2.409 114 V HA 0.274 4.389 4.120 -0.009 0.000 0.291 114 V C -0.053 175.972 176.094 -0.115 0.000 1.020 114 V CA -0.842 61.360 62.300 -0.164 0.000 0.848 114 V CB 1.415 32.961 31.823 -0.463 0.000 0.990 114 V HN 0.990 nan 8.190 nan 0.000 0.430 115 N N 4.481 123.152 118.700 -0.047 0.000 2.714 115 N HA -0.218 4.516 4.740 -0.009 0.000 0.253 115 N C 1.107 176.601 175.510 -0.026 0.000 1.024 115 N CA 1.496 54.531 53.050 -0.025 0.000 0.726 115 N CB -1.042 37.423 38.487 -0.037 0.000 0.908 115 N HN 1.479 nan 8.380 nan 0.000 0.542 116 G N -2.039 106.750 108.800 -0.019 0.000 2.279 116 G HA2 -0.296 3.658 3.960 -0.009 0.000 0.223 116 G HA3 -0.296 3.658 3.960 -0.009 0.000 0.223 116 G C -0.048 174.847 174.900 -0.010 0.000 1.015 116 G CA 0.276 45.370 45.100 -0.011 0.000 0.621 116 G HN 0.409 nan 8.290 nan 0.000 0.506 117 I N 1.084 121.646 120.570 -0.014 0.000 2.509 117 I HA 0.573 4.738 4.170 -0.009 0.000 0.293 117 I C 0.174 176.306 176.117 0.026 0.000 1.020 117 I CA -1.071 60.231 61.300 0.003 0.000 1.088 117 I CB 1.881 39.882 38.000 0.001 0.000 1.267 117 I HN 0.140 nan 8.210 nan 0.000 0.430 118 L N 5.841 127.084 121.223 0.033 0.000 2.628 118 L HA -0.040 4.294 4.340 -0.009 0.000 0.274 118 L C 0.172 177.118 176.870 0.126 0.000 1.209 118 L CA 1.045 55.917 54.840 0.054 0.000 0.930 118 L CB -0.262 41.812 42.059 0.025 0.000 1.183 118 L HN 0.631 nan 8.230 nan 0.000 0.492 119 F N 5.670 125.613 119.950 -0.012 0.000 2.399 119 F HA 0.391 4.912 4.527 -0.010 0.000 0.282 119 F C 0.287 176.140 175.800 0.089 0.000 1.027 119 F CA 0.754 58.772 58.000 0.030 0.000 1.333 119 F CB 0.390 39.409 39.000 0.031 0.000 1.132 119 F HN 0.252 nan 8.300 nan 0.000 0.590 120 V N 1.333 121.187 119.914 -0.100 0.000 3.147 120 V HA 0.371 4.486 4.120 -0.009 0.000 0.306 120 V C -1.740 174.354 176.094 -0.001 0.000 1.209 120 V CA -0.551 61.650 62.300 -0.165 0.000 1.023 120 V CB 2.151 33.829 31.823 -0.242 0.000 1.059 120 V HN 0.431 nan 8.190 nan 0.000 0.435 121 Q N 3.237 123.020 119.800 -0.028 0.000 2.348 121 Q HA 0.617 4.952 4.340 -0.009 0.000 0.271 121 Q C -2.116 173.848 176.000 -0.060 0.000 1.067 121 Q CA -0.717 55.029 55.803 -0.096 0.000 0.839 121 Q CB 2.626 31.214 28.738 -0.251 0.000 1.354 121 Q HN 0.754 nan 8.270 nan 0.000 0.447 122 Y N 1.995 122.090 120.300 -0.342 0.000 2.327 122 Y HA 0.421 4.964 4.550 -0.010 0.000 0.325 122 Y C -1.675 173.977 175.900 -0.413 0.000 0.999 122 Y CA -1.304 56.601 58.100 -0.326 0.000 1.195 122 Y CB 1.044 39.122 38.460 -0.637 0.000 1.132 122 Y HN 0.697 nan 8.280 nan 0.000 0.455 123 F N 5.218 124.872 119.950 -0.494 0.000 2.538 123 F HA 0.124 4.645 4.527 -0.010 0.000 0.371 123 F C 0.924 176.493 175.800 -0.384 0.000 1.087 123 F CA 0.158 57.913 58.000 -0.408 0.000 1.250 123 F CB 0.318 39.158 39.000 -0.266 0.000 1.110 123 F HN 0.430 nan 8.300 nan 0.000 0.570 124 H N 4.447 123.573 119.070 0.094 0.000 3.034 124 H HA 0.086 4.637 4.556 -0.009 0.000 0.324 124 H C 0.883 176.281 175.328 0.117 0.000 1.015 124 H CA 0.527 56.675 56.048 0.168 0.000 1.429 124 H CB 0.650 30.519 29.762 0.178 0.000 1.429 124 H HN 0.650 nan 8.280 nan 0.000 0.585 125 R N 1.845 122.513 120.500 0.281 0.000 2.254 125 R HA 0.127 4.462 4.340 -0.009 0.000 0.193 125 R C 0.457 176.856 176.300 0.164 0.000 0.929 125 R CA 0.279 56.492 56.100 0.187 0.000 1.038 125 R CB 0.784 31.204 30.300 0.200 0.000 1.009 125 R HN 0.405 nan 8.270 nan 0.000 0.512 126 V N -1.276 118.753 119.914 0.192 0.000 3.001 126 V HA 0.572 4.687 4.120 -0.009 0.000 0.314 126 V C -2.845 173.238 176.094 -0.019 0.000 1.099 126 V CA -3.183 59.163 62.300 0.077 0.000 0.989 126 V CB 2.105 33.972 31.823 0.073 0.000 1.040 126 V HN -0.162 nan 8.190 nan 0.000 0.434 127 P HA 0.152 nan 4.420 nan 0.000 0.264 127 P C 0.387 177.373 177.300 -0.523 0.000 1.193 127 P CA 0.104 62.916 63.100 -0.480 0.000 0.763 127 P CB 0.018 31.253 31.700 -0.775 0.000 0.810 128 F N 2.289 121.985 119.950 -0.423 0.000 2.365 128 F HA -0.116 4.405 4.527 -0.010 0.000 0.300 128 F C 1.920 177.645 175.800 -0.124 0.000 1.090 128 F CA 0.989 58.802 58.000 -0.311 0.000 1.408 128 F CB -1.817 36.827 39.000 -0.594 0.000 1.060 128 F HN 0.431 nan 8.300 nan 0.000 0.534 129 H N -0.855 118.005 119.070 -0.349 0.000 2.518 129 H HA 0.101 4.652 4.556 -0.009 0.000 0.289 129 H C 1.664 176.989 175.328 -0.004 0.000 1.051 129 H CA 0.900 56.882 56.048 -0.111 0.000 1.280 129 H CB -0.545 29.083 29.762 -0.223 0.000 1.380 129 H HN 0.071 nan 8.280 nan 0.000 0.566 130 R N 0.860 121.231 120.500 -0.214 0.000 2.193 130 R HA 0.053 4.388 4.340 -0.009 0.000 0.229 130 R C 0.015 176.374 176.300 0.098 0.000 1.110 130 R CA 0.428 56.506 56.100 -0.037 0.000 0.988 130 R CB -0.277 29.974 30.300 -0.082 0.000 0.871 130 R HN 0.273 nan 8.270 nan 0.000 0.458 131 V N 3.458 123.473 119.914 0.169 0.000 2.488 131 V HA -0.008 4.107 4.120 -0.009 0.000 0.277 131 V C 0.587 176.823 176.094 0.236 0.000 1.046 131 V CA 0.056 62.507 62.300 0.251 0.000 0.986 131 V CB 1.333 33.389 31.823 0.388 0.000 0.989 131 V HN 0.297 nan 8.190 nan 0.000 0.475 132 D N 1.361 121.885 120.400 0.207 0.000 2.520 132 D HA 0.141 4.776 4.640 -0.009 0.000 0.223 132 D C 0.223 176.649 176.300 0.209 0.000 1.186 132 D CA -0.064 54.046 54.000 0.184 0.000 0.821 132 D CB 0.692 41.567 40.800 0.124 0.000 1.072 132 D HN 0.459 nan 8.370 nan 0.000 0.518 133 T N 0.694 115.387 114.554 0.232 0.000 2.933 133 T HA 0.449 4.794 4.350 -0.009 0.000 0.305 133 T C -1.063 173.714 174.700 0.127 0.000 1.092 133 T CA -0.660 61.561 62.100 0.201 0.000 1.008 133 T CB 2.186 71.189 68.868 0.226 0.000 1.102 133 T HN 0.164 nan 8.240 nan 0.000 0.469 134 I N 2.061 122.663 120.570 0.054 0.000 2.377 134 I HA 0.677 4.841 4.170 -0.009 0.000 0.293 134 I C -0.602 175.382 176.117 -0.221 0.000 0.987 134 I CA -0.071 61.139 61.300 -0.150 0.000 1.185 134 I CB 1.012 38.962 38.000 -0.084 0.000 1.341 134 I HN 0.539 nan 8.210 nan 0.000 0.455 135 S N 5.422 120.963 115.700 -0.265 0.000 2.568 135 S HA 0.740 5.205 4.470 -0.009 0.000 0.293 135 S C -1.083 173.453 174.600 -0.107 0.000 1.089 135 S CA -0.594 57.477 58.200 -0.216 0.000 0.945 135 S CB 2.264 65.332 63.200 -0.221 0.000 1.077 135 S HN 0.432 nan 8.310 nan 0.000 0.485 136 V N 3.085 123.005 119.914 0.010 0.000 2.686 136 V HA 0.598 4.712 4.120 -0.009 0.000 0.306 136 V C -0.901 175.222 176.094 0.047 0.000 1.065 136 V CA -0.930 61.395 62.300 0.042 0.000 0.894 136 V CB 1.700 33.570 31.823 0.078 0.000 1.004 136 V HN 1.042 nan 8.190 nan 0.000 0.424 137 N N 2.525 121.258 118.700 0.054 0.000 2.571 137 N HA 0.933 5.667 4.740 -0.009 0.000 0.273 137 N C -0.037 175.519 175.510 0.077 0.000 1.340 137 N CA 0.084 53.163 53.050 0.048 0.000 0.789 137 N CB 2.248 40.754 38.487 0.031 0.000 1.514 137 N HN 1.205 nan 8.380 nan 0.000 0.499 138 G N -0.502 108.330 108.800 0.053 0.000 2.466 138 G HA2 -0.173 3.781 3.960 -0.009 0.000 0.218 138 G HA3 -0.173 3.781 3.960 -0.009 0.000 0.218 138 G C -0.656 174.269 174.900 0.042 0.000 1.237 138 G CA -0.192 44.946 45.100 0.064 0.000 0.954 138 G HN 0.908 nan 8.290 nan 0.000 0.580 139 S N 1.030 116.770 115.700 0.067 0.000 3.456 139 S HA 0.449 4.913 4.470 -0.009 0.000 0.229 139 S C 0.437 174.964 174.600 -0.121 0.000 1.416 139 S CA 0.511 58.707 58.200 -0.007 0.000 1.197 139 S CB -0.936 62.275 63.200 0.019 0.000 1.201 139 S HN 1.767 nan 8.310 nan 0.000 0.479 140 V N -1.078 118.747 119.914 -0.149 0.000 3.130 140 V HA 0.666 4.781 4.120 -0.009 0.000 0.310 140 V C -0.924 175.096 176.094 -0.122 0.000 1.158 140 V CA -1.209 60.956 62.300 -0.224 0.000 1.029 140 V CB 2.052 33.627 31.823 -0.413 0.000 1.057 140 V HN 0.259 nan 8.190 nan 0.000 0.436 141 Q N 1.065 120.799 119.800 -0.110 0.000 2.365 141 Q HA 0.763 5.097 4.340 -0.009 0.000 0.269 141 Q C -1.826 174.090 176.000 -0.140 0.000 1.061 141 Q CA -0.811 54.929 55.803 -0.104 0.000 0.816 141 Q CB 2.296 30.977 28.738 -0.094 0.000 1.325 141 Q HN 0.865 nan 8.270 nan 0.000 0.446 142 L N 2.205 123.339 121.223 -0.149 0.000 2.317 142 L HA 0.405 4.739 4.340 -0.009 0.000 0.281 142 L C 0.386 177.141 176.870 -0.191 0.000 1.024 142 L CA -0.353 54.364 54.840 -0.205 0.000 0.810 142 L CB 1.943 43.868 42.059 -0.222 0.000 1.240 142 L HN 0.774 nan 8.230 nan 0.000 0.427 143 S N 1.332 116.889 115.700 -0.239 0.000 2.398 143 S HA 0.126 4.591 4.470 -0.009 0.000 0.220 143 S C -0.521 174.070 174.600 -0.014 0.000 1.046 143 S CA 0.565 58.688 58.200 -0.128 0.000 0.953 143 S CB 0.297 63.413 63.200 -0.140 0.000 0.856 143 S HN 0.616 nan 8.310 nan 0.000 0.506 144 Y N -1.050 119.153 120.300 -0.163 0.000 2.624 144 Y HA 0.725 5.270 4.550 -0.008 0.000 0.334 144 Y C -1.749 174.067 175.900 -0.139 0.000 1.155 144 Y CA -1.559 56.464 58.100 -0.129 0.000 1.046 144 Y CB 0.650 39.055 38.460 -0.092 0.000 1.316 144 Y HN -0.081 nan 8.280 nan 0.000 0.457 145 I N 3.471 124.097 120.570 0.094 0.000 2.447 145 I HA 0.579 4.744 4.170 -0.009 0.000 0.287 145 I C -0.669 175.430 176.117 -0.031 0.000 1.023 145 I CA -0.609 60.680 61.300 -0.018 0.000 1.083 145 I CB 2.069 40.044 38.000 -0.042 0.000 1.245 145 I HN 0.839 nan 8.210 nan 0.000 0.434 146 S N 5.260 120.872 115.700 -0.147 0.000 2.634 146 S HA 0.792 5.256 4.470 -0.009 0.000 0.296 146 S C -1.007 173.278 174.600 -0.525 0.000 1.104 146 S CA -0.682 57.387 58.200 -0.217 0.000 0.920 146 S CB 1.935 65.174 63.200 0.065 0.000 1.111 146 S HN 0.294 nan 8.310 nan 0.000 0.493 147 F N 0.784 120.833 119.950 0.165 0.000 2.547 147 F HA 0.664 5.186 4.527 -0.009 0.000 0.316 147 F C 0.420 176.287 175.800 0.112 0.000 1.121 147 F CA -0.357 57.739 58.000 0.161 0.000 0.911 147 F CB 1.719 40.812 39.000 0.156 0.000 1.179 147 F HN 0.935 nan 8.300 nan 0.000 0.443 148 Q N 0.000 119.957 119.800 0.262 0.000 2.315 148 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 148 Q CA 0.000 55.904 55.803 0.168 0.000 1.022 148 Q CB 0.000 28.830 28.738 0.153 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481