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 3im7_1_A DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCTATIHKE QQKLCLAAEG FGNRLCFLES TSXXXXVPPD DATA SEQUENCE LSICTFVLEQ SLSVRVLQEM LANTVEXXXX XXXXXXXXXX XXXXXXXXHR DATA SEQUENCE TLLYGHAILL RHSYSGMYLC CLSTSXXXXX XLAFDVGLQE DTTGEACWWT DATA SEQUENCE IHPASKQRSE GEKVRVGDDL ILVSVSSERY LHLSYGNSSW HVDAAFQQTL DATA SEQUENCE WSVAPI 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.688 176.000 -0.520 0.000 1.003 12 Q CA 0.000 55.569 55.803 -0.389 0.000 1.022 12 Q CB 0.000 28.641 28.738 -0.161 0.000 1.108 13 F N 0.802 120.742 119.950 -0.017 0.000 2.483 13 F HA 0.794 5.321 4.527 -0.001 0.000 0.329 13 F C 0.765 176.544 175.800 -0.035 0.000 1.064 13 F CA -1.458 56.522 58.000 -0.032 0.000 0.986 13 F CB 1.653 40.630 39.000 -0.038 0.000 1.218 13 F HN 0.602 nan 8.300 nan 0.000 0.484 14 L N 3.655 124.965 121.223 0.145 0.000 2.331 14 L HA 0.430 4.767 4.340 -0.004 0.000 0.278 14 L C 0.005 176.907 176.870 0.053 0.000 1.106 14 L CA -0.412 54.465 54.840 0.061 0.000 0.824 14 L CB 0.424 42.489 42.059 0.011 0.000 1.142 14 L HN 0.530 nan 8.230 nan 0.000 0.443 15 R N 0.968 121.493 120.500 0.043 0.000 2.795 15 R HA 0.404 4.741 4.340 -0.004 0.000 0.275 15 R C -0.440 175.879 176.300 0.031 0.000 0.981 15 R CA -0.779 55.342 56.100 0.036 0.000 0.917 15 R CB 1.891 32.218 30.300 0.045 0.000 1.202 15 R HN 0.674 nan 8.270 nan 0.000 0.469 16 T N -0.984 113.591 114.554 0.034 0.000 2.932 16 T HA 0.062 4.409 4.350 -0.004 0.000 0.312 16 T C 0.262 174.984 174.700 0.037 0.000 1.071 16 T CA -0.083 62.043 62.100 0.043 0.000 1.128 16 T CB 0.376 69.277 68.868 0.056 0.000 0.984 16 T HN 0.655 nan 8.240 nan 0.000 0.549 17 D N -1.160 119.262 120.400 0.037 0.000 2.946 17 D HA -0.132 4.506 4.640 -0.004 0.000 0.202 17 D C -0.407 175.906 176.300 0.022 0.000 1.068 17 D CA 1.204 55.221 54.000 0.029 0.000 1.011 17 D CB -1.360 39.455 40.800 0.026 0.000 1.105 17 D HN 0.724 nan 8.370 nan 0.000 0.425 18 D N 1.252 121.667 120.400 0.025 0.000 2.443 18 D HA 0.142 4.779 4.640 -0.004 0.000 0.239 18 D C 0.435 176.747 176.300 0.021 0.000 1.136 18 D CA 0.650 54.663 54.000 0.021 0.000 0.879 18 D CB 0.490 41.304 40.800 0.023 0.000 1.195 18 D HN 0.134 nan 8.370 nan 0.000 0.443 19 E N 1.310 121.518 120.200 0.014 0.000 2.109 19 E HA 0.394 4.741 4.350 -0.004 0.000 0.278 19 E C -0.772 175.841 176.600 0.021 0.000 0.954 19 E CA -0.698 55.709 56.400 0.011 0.000 0.779 19 E CB 0.868 30.563 29.700 -0.009 0.000 1.093 19 E HN 0.280 nan 8.360 nan 0.000 0.401 20 V N 0.903 120.846 119.914 0.048 0.000 3.074 20 V HA 0.673 4.791 4.120 -0.004 0.000 0.314 20 V C -0.562 175.588 176.094 0.094 0.000 1.117 20 V CA -0.865 61.467 62.300 0.054 0.000 1.014 20 V CB 1.917 33.763 31.823 0.038 0.000 1.057 20 V HN 0.297 nan 8.190 nan 0.000 0.438 21 V N 2.736 122.693 119.914 0.072 0.000 2.513 21 V HA 0.541 4.658 4.120 -0.004 0.000 0.299 21 V C -0.500 175.631 176.094 0.061 0.000 1.035 21 V CA -0.498 61.858 62.300 0.093 0.000 0.889 21 V CB 1.554 33.414 31.823 0.062 0.000 0.988 21 V HN 0.776 nan 8.190 nan 0.000 0.440 22 L N 5.023 126.274 121.223 0.046 0.000 2.265 22 L HA 0.530 4.867 4.340 -0.004 0.000 0.289 22 L C 0.071 177.071 176.870 0.217 0.000 1.033 22 L CA 0.471 55.338 54.840 0.046 0.000 0.814 22 L CB 1.163 43.076 42.059 -0.243 0.000 1.203 22 L HN 0.624 nan 8.230 nan 0.000 0.423 23 Q N 2.424 122.384 119.800 0.268 0.000 2.377 23 Q HA 0.762 5.099 4.340 -0.004 0.000 0.271 23 Q C -1.126 174.895 176.000 0.036 0.000 1.077 23 Q CA -0.783 55.113 55.803 0.156 0.000 0.820 23 Q CB 2.949 31.712 28.738 0.042 0.000 1.347 23 Q HN 0.827 nan 8.270 nan 0.000 0.444 24 C N -1.162 118.001 119.300 -0.228 0.000 2.994 24 C HA 0.787 5.245 4.460 -0.004 0.000 0.304 24 C C -0.092 174.649 174.990 -0.416 0.000 1.273 24 C CA -0.736 57.953 59.018 -0.548 0.000 1.537 24 C CB 1.438 28.453 27.740 -1.207 0.000 2.001 24 C HN 0.741 nan 8.230 nan 0.000 0.471 25 T N 2.072 116.377 114.554 -0.415 0.000 2.799 25 T HA 0.670 5.018 4.350 -0.004 0.000 0.286 25 T C 0.052 174.455 174.700 -0.494 0.000 0.973 25 T CA 0.120 62.001 62.100 -0.366 0.000 1.035 25 T CB 1.096 69.808 68.868 -0.261 0.000 0.932 25 T HN 1.286 nan 8.240 nan 0.000 0.469 26 A N 3.122 125.580 122.820 -0.602 0.000 2.311 26 A HA 0.661 4.978 4.320 -0.004 0.000 0.306 26 A C 0.062 177.297 177.584 -0.581 0.000 1.189 26 A CA -0.760 50.688 52.037 -0.982 0.000 0.791 26 A CB 0.702 18.579 19.000 -1.872 0.000 1.172 26 A HN 0.693 nan 8.150 nan 0.000 0.481 27 T N 3.270 117.632 114.554 -0.321 0.000 2.791 27 T HA 0.599 4.946 4.350 -0.004 0.000 0.288 27 T C -0.561 174.195 174.700 0.093 0.000 0.999 27 T CA -0.058 61.996 62.100 -0.076 0.000 0.952 27 T CB 0.607 69.427 68.868 -0.080 0.000 0.938 27 T HN 0.592 nan 8.240 nan 0.000 0.444 28 I N 2.597 123.216 120.570 0.082 0.000 2.686 28 I HA 0.345 4.512 4.170 -0.004 0.000 0.295 28 I C -0.320 175.642 176.117 -0.257 0.000 1.114 28 I CA -0.908 60.257 61.300 -0.225 0.000 1.038 28 I CB 1.239 38.906 38.000 -0.555 0.000 1.238 28 I HN 0.925 nan 8.210 nan 0.000 0.420 29 H N 5.111 124.164 119.070 -0.028 0.000 2.655 29 H HA -0.240 4.313 4.556 -0.004 0.000 0.313 29 H C 0.989 176.316 175.328 -0.001 0.000 1.141 29 H CA 0.767 56.804 56.048 -0.019 0.000 1.138 29 H CB -1.636 28.114 29.762 -0.020 0.000 1.446 29 H HN 0.839 nan 8.280 nan 0.000 0.415 30 K N -1.333 119.103 120.400 0.060 0.000 3.529 30 K HA -0.303 4.015 4.320 -0.004 0.000 0.313 30 K C 0.193 176.810 176.600 0.028 0.000 1.316 30 K CA 1.962 58.269 56.287 0.034 0.000 0.988 30 K CB -2.220 30.302 32.500 0.036 0.000 1.252 30 K HN 0.799 nan 8.250 nan 0.000 0.438 31 E N 0.980 121.205 120.200 0.042 0.000 2.001 31 E HA 0.293 4.641 4.350 -0.004 0.000 0.279 31 E C 0.035 176.640 176.600 0.008 0.000 1.045 31 E CA -0.526 55.898 56.400 0.039 0.000 0.833 31 E CB 1.135 30.883 29.700 0.079 0.000 1.077 31 E HN 0.539 nan 8.360 nan 0.000 0.397 32 Q N 3.610 123.395 119.800 -0.025 0.000 2.261 32 Q HA 0.112 4.449 4.340 -0.004 0.000 0.252 32 Q C -0.645 175.303 176.000 -0.088 0.000 0.915 32 Q CA -0.287 55.471 55.803 -0.074 0.000 0.915 32 Q CB 0.835 29.528 28.738 -0.075 0.000 1.204 32 Q HN 0.609 nan 8.270 nan 0.000 0.421 33 Q N 2.260 121.965 119.800 -0.157 0.000 2.501 33 Q HA 0.500 4.837 4.340 -0.004 0.000 0.288 33 Q C -1.410 174.463 176.000 -0.211 0.000 1.051 33 Q CA -1.214 54.498 55.803 -0.151 0.000 0.788 33 Q CB 1.491 30.161 28.738 -0.113 0.000 1.469 33 Q HN 0.263 nan 8.270 nan 0.000 0.416 34 K N 1.959 122.266 120.400 -0.155 0.000 2.185 34 K HA 0.554 4.871 4.320 -0.004 0.000 0.269 34 K C -0.776 175.741 176.600 -0.138 0.000 0.987 34 K CA -0.388 55.805 56.287 -0.157 0.000 0.865 34 K CB 1.223 33.662 32.500 -0.101 0.000 1.090 34 K HN 0.574 nan 8.250 nan 0.000 0.450 35 L N 1.677 122.803 121.223 -0.161 0.000 2.354 35 L HA 0.532 4.869 4.340 -0.004 0.000 0.269 35 L C -0.508 176.355 176.870 -0.012 0.000 1.005 35 L CA -1.026 53.758 54.840 -0.094 0.000 0.819 35 L CB 2.007 43.983 42.059 -0.138 0.000 1.311 35 L HN 0.521 nan 8.230 nan 0.000 0.423 36 C N 2.187 121.507 119.300 0.034 0.000 2.411 36 C HA 0.499 4.956 4.460 -0.004 0.000 0.330 36 C C 0.127 175.163 174.990 0.076 0.000 1.224 36 C CA -0.756 58.307 59.018 0.074 0.000 1.770 36 C CB 1.447 29.215 27.740 0.046 0.000 2.297 36 C HN 0.592 nan 8.230 nan 0.000 0.507 37 L N 3.617 124.901 121.223 0.102 0.000 2.410 37 L HA 0.537 4.875 4.340 -0.004 0.000 0.273 37 L C 0.279 177.164 176.870 0.024 0.000 1.152 37 L CA 0.857 55.708 54.840 0.017 0.000 0.855 37 L CB 0.208 42.175 42.059 -0.154 0.000 1.129 37 L HN 0.882 nan 8.230 nan 0.000 0.463 38 A N 4.195 126.876 122.820 -0.232 0.000 2.527 38 A HA 1.019 5.337 4.320 -0.004 0.000 0.293 38 A C -1.226 176.006 177.584 -0.588 0.000 1.117 38 A CA -0.080 51.699 52.037 -0.431 0.000 0.723 38 A CB 1.659 20.200 19.000 -0.765 0.000 1.313 38 A HN 1.276 nan 8.150 nan 0.000 0.411 39 A N 0.301 122.917 122.820 -0.340 0.000 2.604 39 A HA 0.695 5.012 4.320 -0.004 0.000 0.295 39 A C -1.124 176.509 177.584 0.082 0.000 1.067 39 A CA -0.590 51.337 52.037 -0.184 0.000 0.683 39 A CB 0.946 19.721 19.000 -0.375 0.000 1.281 39 A HN 0.674 nan 8.150 nan 0.000 0.407 40 E N 0.293 120.646 120.200 0.254 0.000 2.318 40 E HA 0.382 4.729 4.350 -0.004 0.000 0.265 40 E C 1.420 178.177 176.600 0.261 0.000 1.069 40 E CA 0.334 56.903 56.400 0.282 0.000 0.893 40 E CB 1.238 31.079 29.700 0.236 0.000 1.076 40 E HN 0.817 nan 8.360 nan 0.000 0.414 41 G N 1.092 110.135 108.800 0.406 0.000 2.480 41 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.216 41 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.216 41 G C 0.640 175.599 174.900 0.097 0.000 1.200 41 G CA 1.430 46.666 45.100 0.226 0.000 0.782 41 G HN 0.419 nan 8.290 nan 0.000 0.554 42 F N -1.194 118.822 119.950 0.110 0.000 2.594 42 F HA 0.699 5.223 4.527 -0.004 0.000 0.335 42 F C 1.208 177.047 175.800 0.064 0.000 1.058 42 F CA -0.583 57.455 58.000 0.064 0.000 0.981 42 F CB 0.637 39.669 39.000 0.054 0.000 1.289 42 F HN 1.299 nan 8.300 nan 0.000 0.490 43 G N 0.005 108.831 108.800 0.044 0.000 2.545 43 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.240 43 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.240 43 G C 0.044 174.967 174.900 0.039 0.000 1.172 43 G CA -0.092 45.031 45.100 0.038 0.000 0.949 43 G HN 1.589 nan 8.290 nan 0.000 0.574 44 N N 1.436 120.160 118.700 0.040 0.000 2.447 44 N HA 0.084 4.822 4.740 -0.004 0.000 0.263 44 N C 1.300 176.851 175.510 0.068 0.000 1.226 44 N CA -0.067 53.011 53.050 0.047 0.000 0.906 44 N CB 0.296 38.807 38.487 0.040 0.000 1.060 44 N HN 0.481 nan 8.380 nan 0.000 0.468 45 R N 2.849 123.386 120.500 0.062 0.000 2.310 45 R HA 0.201 4.538 4.340 -0.004 0.000 0.202 45 R C 0.043 176.391 176.300 0.080 0.000 0.933 45 R CA -0.023 56.113 56.100 0.060 0.000 1.054 45 R CB -0.015 30.312 30.300 0.046 0.000 0.985 45 R HN 0.552 nan 8.270 nan 0.000 0.489 46 L N 0.862 122.152 121.223 0.112 0.000 2.380 46 L HA 0.149 4.486 4.340 -0.004 0.000 0.273 46 L C 0.485 177.479 176.870 0.206 0.000 1.138 46 L CA -0.500 54.426 54.840 0.143 0.000 0.832 46 L CB 0.845 42.990 42.059 0.143 0.000 1.124 46 L HN -0.024 nan 8.230 nan 0.000 0.454 47 C N 3.254 122.647 119.300 0.154 0.000 2.676 47 C HA 0.368 4.825 4.460 -0.004 0.000 0.416 47 C C 0.336 175.473 174.990 0.245 0.000 1.299 47 C CA -0.493 58.589 59.018 0.107 0.000 2.048 47 C CB -0.673 27.082 27.740 0.025 0.000 2.713 47 C HN 0.652 nan 8.230 nan 0.000 0.624 48 F N 0.194 120.212 119.950 0.113 0.000 2.790 48 F HA 0.901 5.426 4.527 -0.004 0.000 0.337 48 F C -1.274 174.602 175.800 0.128 0.000 1.163 48 F CA -1.516 56.563 58.000 0.131 0.000 0.997 48 F CB 0.722 39.789 39.000 0.112 0.000 1.437 48 F HN 0.215 nan 8.300 nan 0.000 0.512 49 L N 0.849 122.244 121.223 0.286 0.000 2.381 49 L HA 0.537 4.875 4.340 -0.004 0.000 0.268 49 L C -1.158 175.837 176.870 0.208 0.000 0.997 49 L CA -0.673 54.259 54.840 0.154 0.000 0.818 49 L CB 2.275 44.428 42.059 0.157 0.000 1.310 49 L HN 0.657 nan 8.230 nan 0.000 0.416 50 E N 1.402 121.673 120.200 0.119 0.000 2.187 50 E HA 0.398 4.746 4.350 -0.004 0.000 0.268 50 E C -1.048 175.588 176.600 0.061 0.000 0.896 50 E CA -0.683 55.791 56.400 0.124 0.000 0.766 50 E CB 2.148 31.915 29.700 0.111 0.000 1.142 50 E HN 0.458 nan 8.360 nan 0.000 0.408 51 S N 1.800 117.534 115.700 0.057 0.000 2.562 51 S HA 0.139 4.606 4.470 -0.004 0.000 0.281 51 S C 0.308 174.916 174.600 0.013 0.000 1.333 51 S CA -0.468 57.743 58.200 0.019 0.000 1.052 51 S CB 0.560 63.779 63.200 0.030 0.000 0.884 51 S HN 0.588 nan 8.310 nan 0.000 0.506 52 T N -0.068 114.481 114.554 -0.008 0.000 2.929 52 T HA 0.832 5.179 4.350 -0.004 0.000 0.284 52 T C -0.058 174.637 174.700 -0.008 0.000 1.014 52 T CA -0.570 61.526 62.100 -0.007 0.000 1.051 52 T CB 1.023 69.882 68.868 -0.016 0.000 1.028 52 T HN 0.573 nan 8.240 nan 0.000 0.485 59 P HA 0.338 nan 4.420 nan 0.000 0.274 59 P C -2.100 175.207 177.300 0.011 0.000 1.237 59 P CA -1.214 61.893 63.100 0.012 0.000 0.793 59 P CB 0.675 32.385 31.700 0.016 0.000 0.977 60 P HA -0.174 nan 4.420 nan 0.000 0.213 60 P C 0.341 177.648 177.300 0.011 0.000 1.176 60 P CA 1.779 64.892 63.100 0.020 0.000 0.919 60 P CB -0.109 31.614 31.700 0.037 0.000 0.791 61 D N -0.842 119.570 120.400 0.020 0.000 2.485 61 D HA 0.088 4.725 4.640 -0.004 0.000 0.229 61 D C 0.837 177.126 176.300 -0.019 0.000 1.101 61 D CA -0.468 53.531 54.000 -0.003 0.000 0.906 61 D CB 0.324 41.131 40.800 0.011 0.000 1.019 61 D HN -0.222 nan 8.370 nan 0.000 0.516 62 L N 3.575 124.777 121.223 -0.034 0.000 2.141 62 L HA -0.077 4.260 4.340 -0.004 0.000 0.209 62 L C 1.958 178.781 176.870 -0.077 0.000 1.094 62 L CA 1.802 56.616 54.840 -0.042 0.000 0.763 62 L CB -0.467 41.571 42.059 -0.036 0.000 0.908 62 L HN 0.389 nan 8.230 nan 0.000 0.437 63 S N -0.713 114.920 115.700 -0.111 0.000 2.603 63 S HA -0.059 4.409 4.470 -0.004 0.000 0.229 63 S C 1.656 176.121 174.600 -0.226 0.000 0.972 63 S CA 0.715 58.816 58.200 -0.165 0.000 0.935 63 S CB -0.929 62.161 63.200 -0.183 0.000 0.769 63 S HN 0.662 nan 8.310 nan 0.000 0.536 64 I N -3.087 117.384 120.570 -0.164 0.000 4.018 64 I HA 0.400 4.567 4.170 -0.004 0.000 0.337 64 I C 1.021 177.112 176.117 -0.043 0.000 1.327 64 I CA -0.333 60.910 61.300 -0.094 0.000 1.100 64 I CB -0.244 37.770 38.000 0.023 0.000 1.025 64 I HN 0.148 nan 8.210 nan 0.000 0.396 65 C N 1.169 120.416 119.300 -0.089 0.000 2.673 65 C HA 0.247 4.704 4.460 -0.004 0.000 0.274 65 C C 1.090 176.055 174.990 -0.041 0.000 1.276 65 C CA 0.078 59.089 59.018 -0.012 0.000 1.701 65 C CB -1.450 26.302 27.740 0.019 0.000 1.836 65 C HN 0.411 nan 8.230 nan 0.000 0.596 66 T N 1.700 116.090 114.554 -0.273 0.000 2.771 66 T HA 0.528 4.875 4.350 -0.004 0.000 0.291 66 T C -0.634 173.768 174.700 -0.497 0.000 0.954 66 T CA 0.412 62.364 62.100 -0.247 0.000 1.045 66 T CB 0.472 69.221 68.868 -0.198 0.000 0.917 66 T HN 0.156 nan 8.240 nan 0.000 0.484 67 F N 1.338 121.236 119.950 -0.088 0.000 2.577 67 F HA 0.641 5.166 4.527 -0.003 0.000 0.318 67 F C -0.159 175.596 175.800 -0.075 0.000 1.065 67 F CA -1.155 56.797 58.000 -0.081 0.000 0.929 67 F CB 1.706 40.661 39.000 -0.074 0.000 1.237 67 F HN 0.156 nan 8.300 nan 0.000 0.468 68 V N 3.252 123.228 119.914 0.104 0.000 2.459 68 V HA 0.302 4.419 4.120 -0.004 0.000 0.295 68 V C -0.154 175.982 176.094 0.070 0.000 1.029 68 V CA -0.891 61.440 62.300 0.052 0.000 0.874 68 V CB 1.836 33.661 31.823 0.003 0.000 0.985 68 V HN 0.520 nan 8.190 nan 0.000 0.438 69 L N 4.376 125.630 121.223 0.052 0.000 2.536 69 L HA 0.174 4.511 4.340 -0.004 0.000 0.282 69 L C 1.525 178.427 176.870 0.054 0.000 1.174 69 L CA 0.409 55.276 54.840 0.045 0.000 0.989 69 L CB -0.016 42.063 42.059 0.033 0.000 1.311 69 L HN 0.801 nan 8.230 nan 0.000 0.455 70 E N 2.033 122.271 120.200 0.063 0.000 2.122 70 E HA -0.021 4.326 4.350 -0.004 0.000 0.190 70 E C 0.125 176.773 176.600 0.080 0.000 0.977 70 E CA 0.674 57.119 56.400 0.076 0.000 0.820 70 E CB 0.569 30.345 29.700 0.126 0.000 0.770 70 E HN 0.562 nan 8.360 nan 0.000 0.462 71 Q N -0.446 119.402 119.800 0.080 0.000 2.456 71 Q HA 0.355 4.693 4.340 -0.004 0.000 0.284 71 Q C -1.376 174.750 176.000 0.210 0.000 1.061 71 Q CA -0.586 55.315 55.803 0.164 0.000 0.799 71 Q CB 2.027 30.937 28.738 0.287 0.000 1.445 71 Q HN -0.008 nan 8.270 nan 0.000 0.411 72 S N 1.663 117.504 115.700 0.235 0.000 2.775 72 S HA 0.664 5.131 4.470 -0.004 0.000 0.277 72 S C -1.394 173.359 174.600 0.256 0.000 1.156 72 S CA -0.415 57.939 58.200 0.256 0.000 1.081 72 S CB 0.134 63.444 63.200 0.183 0.000 1.054 72 S HN 0.482 nan 8.310 nan 0.000 0.482 73 L N 3.296 124.625 121.223 0.176 0.000 2.354 73 L HA 0.636 4.973 4.340 -0.004 0.000 0.264 73 L C 0.489 177.103 176.870 -0.427 0.000 1.008 73 L CA -1.080 53.709 54.840 -0.086 0.000 0.819 73 L CB 2.339 44.320 42.059 -0.131 0.000 1.339 73 L HN 0.747 nan 8.230 nan 0.000 0.420 74 S N 0.167 115.419 115.700 -0.746 0.000 2.572 74 S HA 0.129 4.596 4.470 -0.004 0.000 0.279 74 S C 1.114 175.515 174.600 -0.331 0.000 1.341 74 S CA -0.786 56.991 58.200 -0.705 0.000 1.043 74 S CB 1.319 64.225 63.200 -0.491 0.000 0.887 74 S HN 0.362 nan 8.310 nan 0.000 0.516 75 V N 3.236 123.026 119.914 -0.208 0.000 2.324 75 V HA -0.228 3.890 4.120 -0.004 0.000 0.250 75 V C 2.874 178.872 176.094 -0.159 0.000 1.060 75 V CA 2.432 64.642 62.300 -0.149 0.000 1.042 75 V CB -1.246 30.541 31.823 -0.059 0.000 0.650 75 V HN 1.013 nan 8.190 nan 0.000 0.450 76 R N 0.071 120.491 120.500 -0.133 0.000 2.094 76 R HA -0.176 4.161 4.340 -0.004 0.000 0.239 76 R C 2.207 178.423 176.300 -0.139 0.000 1.137 76 R CA 2.298 58.331 56.100 -0.112 0.000 0.943 76 R CB -0.470 29.781 30.300 -0.081 0.000 0.850 76 R HN 0.386 nan 8.270 nan 0.000 0.433 77 V N 1.528 121.342 119.914 -0.167 0.000 2.295 77 V HA -0.247 3.870 4.120 -0.004 0.000 0.246 77 V C 2.407 178.364 176.094 -0.228 0.000 1.049 77 V CA 1.716 63.912 62.300 -0.173 0.000 1.024 77 V CB -0.697 31.023 31.823 -0.171 0.000 0.648 77 V HN 0.385 nan 8.190 nan 0.000 0.447 78 L N 0.270 121.303 121.223 -0.317 0.000 1.990 78 L HA -0.255 4.082 4.340 -0.004 0.000 0.213 78 L C 2.491 179.152 176.870 -0.348 0.000 1.072 78 L CA 2.090 56.652 54.840 -0.463 0.000 0.755 78 L CB -0.816 40.851 42.059 -0.653 0.000 0.889 78 L HN 0.367 nan 8.230 nan 0.000 0.432 79 Q N -0.863 118.784 119.800 -0.256 0.000 2.119 79 Q HA -0.243 4.095 4.340 -0.004 0.000 0.201 79 Q C 2.118 178.029 176.000 -0.148 0.000 0.972 79 Q CA 1.528 57.218 55.803 -0.189 0.000 0.847 79 Q CB -0.218 28.435 28.738 -0.142 0.000 0.903 79 Q HN 0.730 nan 8.270 nan 0.000 0.433 80 E N 1.023 121.141 120.200 -0.137 0.000 2.058 80 E HA -0.227 4.120 4.350 -0.004 0.000 0.194 80 E C 1.993 178.526 176.600 -0.112 0.000 0.997 80 E CA 1.152 57.487 56.400 -0.108 0.000 0.801 80 E CB -0.038 29.604 29.700 -0.097 0.000 0.746 80 E HN 0.313 nan 8.360 nan 0.000 0.450 81 M N 0.233 119.747 119.600 -0.143 0.000 2.117 81 M HA -0.153 4.324 4.480 -0.004 0.000 0.262 81 M C 2.367 178.594 176.300 -0.122 0.000 1.065 81 M CA 1.276 56.496 55.300 -0.133 0.000 1.114 81 M CB -0.106 32.392 32.600 -0.170 0.000 1.361 81 M HN 0.223 nan 8.290 nan 0.000 0.408 82 L N -0.588 120.544 121.223 -0.152 0.000 2.056 82 L HA -0.131 4.206 4.340 -0.004 0.000 0.207 82 L C 2.806 179.623 176.870 -0.089 0.000 1.078 82 L CA 1.047 55.813 54.840 -0.123 0.000 0.749 82 L CB -0.855 41.114 42.059 -0.150 0.000 0.901 82 L HN 0.281 nan 8.230 nan 0.000 0.433 83 A N 0.384 123.150 122.820 -0.089 0.000 1.948 83 A HA -0.234 4.083 4.320 -0.004 0.000 0.220 83 A C 1.924 179.475 177.584 -0.055 0.000 1.177 83 A CA 2.062 54.058 52.037 -0.067 0.000 0.636 83 A CB -0.621 18.340 19.000 -0.065 0.000 0.815 83 A HN 0.455 nan 8.150 nan 0.000 0.449 84 N N -0.311 118.354 118.700 -0.058 0.000 2.520 84 N HA -0.079 4.658 4.740 -0.004 0.000 0.185 84 N C 1.553 177.039 175.510 -0.040 0.000 1.068 84 N CA 1.632 54.654 53.050 -0.047 0.000 0.911 84 N CB -0.433 38.025 38.487 -0.048 0.000 0.961 84 N HN 0.750 nan 8.380 nan 0.000 0.446 85 T N -3.341 111.188 114.554 -0.043 0.000 3.044 85 T HA 0.169 4.516 4.350 -0.004 0.000 0.250 85 T C 0.645 175.327 174.700 -0.031 0.000 1.081 85 T CA -0.171 61.908 62.100 -0.034 0.000 1.040 85 T CB -0.085 68.761 68.868 -0.035 0.000 0.962 85 T HN -0.227 nan 8.240 nan 0.000 0.506 86 V N 2.199 122.093 119.914 -0.034 0.000 2.408 86 V HA 0.728 4.846 4.120 -0.004 0.000 0.267 86 V C 0.396 176.475 176.094 -0.025 0.000 1.047 86 V CA 0.092 62.374 62.300 -0.030 0.000 0.937 86 V CB -0.132 31.671 31.823 -0.033 0.000 0.999 86 V HN 0.791 nan 8.190 nan 0.000 0.472 111 R N 0.867 121.380 120.500 0.023 0.000 2.623 111 R HA 0.494 4.831 4.340 -0.004 0.000 0.271 111 R C 0.651 176.947 176.300 -0.005 0.000 1.043 111 R CA 0.622 56.727 56.100 0.009 0.000 1.083 111 R CB -0.757 29.559 30.300 0.026 0.000 0.974 111 R HN 0.801 nan 8.270 nan 0.000 0.436 112 T N 3.397 117.923 114.554 -0.046 0.000 2.888 112 T HA 0.286 4.633 4.350 -0.004 0.000 0.301 112 T C 0.365 175.000 174.700 -0.108 0.000 1.001 112 T CA -0.168 61.884 62.100 -0.080 0.000 1.147 112 T CB 0.385 69.140 68.868 -0.187 0.000 0.931 112 T HN 0.401 nan 8.240 nan 0.000 0.541 113 L N 3.952 125.118 121.223 -0.095 0.000 2.416 113 L HA 0.352 4.689 4.340 -0.004 0.000 0.272 113 L C -0.055 176.657 176.870 -0.264 0.000 1.161 113 L CA 0.534 55.290 54.840 -0.140 0.000 0.845 113 L CB 0.171 42.168 42.059 -0.104 0.000 1.119 113 L HN 0.485 nan 8.230 nan 0.000 0.464 114 L N 3.139 124.143 121.223 -0.365 0.000 2.381 114 L HA 0.416 4.753 4.340 -0.004 0.000 0.268 114 L C -0.915 175.782 176.870 -0.289 0.000 0.997 114 L CA -1.043 53.546 54.840 -0.419 0.000 0.818 114 L CB 1.382 43.080 42.059 -0.602 0.000 1.310 114 L HN 0.284 nan 8.230 nan 0.000 0.416 115 Y N 1.450 121.697 120.300 -0.087 0.000 2.620 115 Y HA 0.275 4.819 4.550 -0.010 0.000 0.330 115 Y C 1.396 177.306 175.900 0.016 0.000 1.186 115 Y CA 1.537 59.624 58.100 -0.021 0.000 1.467 115 Y CB 0.652 39.130 38.460 0.029 0.000 1.262 115 Y HN 0.850 nan 8.280 nan 0.000 0.550 116 G N 1.087 109.976 108.800 0.148 0.000 2.241 116 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.244 116 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.244 116 G C 0.085 175.104 174.900 0.198 0.000 0.998 116 G CA -0.064 45.116 45.100 0.133 0.000 0.621 116 G HN 0.688 nan 8.290 nan 0.000 0.519 117 H N 1.011 120.085 119.070 0.007 0.000 2.745 117 H HA 0.636 5.190 4.556 -0.003 0.000 0.373 117 H C 0.820 176.177 175.328 0.049 0.000 1.226 117 H CA 0.593 56.655 56.048 0.024 0.000 1.435 117 H CB 0.987 30.765 29.762 0.026 0.000 1.461 117 H HN 0.677 nan 8.280 nan 0.000 0.616 118 A N 2.573 125.500 122.820 0.178 0.000 2.304 118 A HA 0.566 4.883 4.320 -0.004 0.000 0.323 118 A C -0.083 177.746 177.584 0.410 0.000 1.195 118 A CA -0.676 51.514 52.037 0.254 0.000 0.826 118 A CB -0.061 19.047 19.000 0.178 0.000 1.184 118 A HN 0.697 nan 8.150 nan 0.000 0.496 119 I N -0.193 120.607 120.570 0.385 0.000 2.797 119 I HA 0.823 4.990 4.170 -0.004 0.000 0.307 119 I C -1.264 174.911 176.117 0.097 0.000 1.033 119 I CA -1.224 60.238 61.300 0.270 0.000 1.071 119 I CB 1.858 39.946 38.000 0.147 0.000 1.255 119 I HN 0.454 nan 8.210 nan 0.000 0.445 120 L N 5.121 126.258 121.223 -0.143 0.000 2.325 120 L HA 0.577 4.914 4.340 -0.004 0.000 0.281 120 L C -1.238 175.612 176.870 -0.034 0.000 1.004 120 L CA -0.321 54.297 54.840 -0.370 0.000 0.823 120 L CB 1.466 43.053 42.059 -0.788 0.000 1.236 120 L HN 0.601 nan 8.230 nan 0.000 0.415 121 L N 5.469 126.734 121.223 0.069 0.000 2.294 121 L HA 0.548 4.885 4.340 -0.004 0.000 0.283 121 L C -0.034 176.973 176.870 0.229 0.000 1.015 121 L CA -0.354 54.547 54.840 0.102 0.000 0.831 121 L CB 1.252 43.250 42.059 -0.101 0.000 1.217 121 L HN 0.549 nan 8.230 nan 0.000 0.420 122 R N 2.670 123.247 120.500 0.127 0.000 2.221 122 R HA 0.191 4.529 4.340 -0.004 0.000 0.327 122 R C -0.157 176.103 176.300 -0.067 0.000 1.033 122 R CA -0.608 55.385 56.100 -0.178 0.000 0.887 122 R CB 0.564 30.661 30.300 -0.337 0.000 1.057 122 R HN 0.589 nan 8.270 nan 0.000 0.455 123 H N 3.152 122.055 119.070 -0.278 0.000 3.026 123 H HA -0.016 4.537 4.556 -0.005 0.000 0.289 123 H C 0.321 175.423 175.328 -0.377 0.000 1.022 123 H CA 0.407 56.130 56.048 -0.542 0.000 1.477 123 H CB 1.150 30.654 29.762 -0.431 0.000 1.510 123 H HN 0.709 nan 8.280 nan 0.000 0.535 124 S N 4.346 119.689 115.700 -0.596 0.000 2.356 124 S HA -0.205 4.262 4.470 -0.004 0.000 0.223 124 S C 1.628 176.041 174.600 -0.312 0.000 1.032 124 S CA 1.130 59.112 58.200 -0.363 0.000 1.005 124 S CB -0.329 62.698 63.200 -0.289 0.000 0.867 124 S HN 0.730 nan 8.310 nan 0.000 0.449 125 Y N 2.582 122.524 120.300 -0.598 0.000 2.114 125 Y HA -0.170 4.377 4.550 -0.005 0.000 0.284 125 Y C 2.758 178.563 175.900 -0.159 0.000 1.143 125 Y CA 1.699 59.590 58.100 -0.348 0.000 1.135 125 Y CB -0.770 37.496 38.460 -0.324 0.000 0.980 125 Y HN 0.362 nan 8.280 nan 0.000 0.499 126 S N -1.362 114.236 115.700 -0.170 0.000 2.478 126 S HA 0.195 4.662 4.470 -0.004 0.000 0.222 126 S C 1.918 176.416 174.600 -0.170 0.000 1.008 126 S CA 0.632 58.733 58.200 -0.165 0.000 0.928 126 S CB -0.395 62.863 63.200 0.098 0.000 0.781 126 S HN 0.918 nan 8.310 nan 0.000 0.518 127 G N 1.023 109.713 108.800 -0.182 0.000 2.184 127 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.264 127 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.264 127 G C 0.103 174.834 174.900 -0.283 0.000 0.975 127 G CA 0.759 45.731 45.100 -0.213 0.000 0.642 127 G HN 0.527 nan 8.290 nan 0.000 0.536 128 M N -1.040 118.435 119.600 -0.209 0.000 2.363 128 M HA 0.661 5.139 4.480 -0.004 0.000 0.280 128 M C 0.016 176.108 176.300 -0.347 0.000 1.182 128 M CA -0.686 54.509 55.300 -0.174 0.000 0.974 128 M CB 0.852 33.446 32.600 -0.009 0.000 1.452 128 M HN 0.073 nan 8.290 nan 0.000 0.507 129 Y N 0.341 120.672 120.300 0.051 0.000 2.393 129 Y HA 0.405 4.953 4.550 -0.003 0.000 0.341 129 Y C -0.467 175.501 175.900 0.113 0.000 0.988 129 Y CA -1.070 57.072 58.100 0.070 0.000 1.078 129 Y CB 1.136 39.586 38.460 -0.016 0.000 1.203 129 Y HN 0.378 nan 8.280 nan 0.000 0.453 130 L N 4.032 125.432 121.223 0.295 0.000 2.584 130 L HA 0.138 4.475 4.340 -0.004 0.000 0.272 130 L C -0.411 176.708 176.870 0.414 0.000 1.195 130 L CA 0.364 55.344 54.840 0.233 0.000 0.920 130 L CB -0.497 41.522 42.059 -0.067 0.000 1.173 130 L HN 0.810 nan 8.230 nan 0.000 0.489 131 C N 5.709 125.231 119.300 0.371 0.000 2.783 131 C HA 0.462 4.919 4.460 -0.004 0.000 0.312 131 C C -0.172 174.996 174.990 0.297 0.000 1.182 131 C CA -1.260 57.929 59.018 0.285 0.000 1.432 131 C CB 0.799 28.623 27.740 0.139 0.000 1.933 131 C HN 1.012 nan 8.230 nan 0.000 0.473 132 C N 7.374 126.720 119.300 0.078 0.000 2.373 132 C HA 0.567 5.024 4.460 -0.004 0.000 0.354 132 C C 0.150 175.121 174.990 -0.032 0.000 1.249 132 C CA -0.380 58.661 59.018 0.039 0.000 1.784 132 C CB -1.841 25.760 27.740 -0.232 0.000 2.408 132 C HN 0.840 nan 8.230 nan 0.000 0.542 133 L N 5.596 126.829 121.223 0.016 0.000 2.439 133 L HA 0.307 4.644 4.340 -0.004 0.000 0.259 133 L C 1.739 178.465 176.870 -0.240 0.000 1.129 133 L CA -0.146 54.659 54.840 -0.059 0.000 0.803 133 L CB 1.341 43.411 42.059 0.018 0.000 1.161 133 L HN 0.890 nan 8.230 nan 0.000 0.462 134 S N -1.671 113.879 115.700 -0.251 0.000 2.447 134 S HA -0.061 4.407 4.470 -0.004 0.000 0.233 134 S C 0.788 175.181 174.600 -0.344 0.000 1.006 134 S CA 0.571 58.536 58.200 -0.393 0.000 0.957 134 S CB -0.613 62.456 63.200 -0.218 0.000 0.773 134 S HN 0.819 nan 8.310 nan 0.000 0.507 135 T N -1.043 113.452 114.554 -0.098 0.000 2.950 135 T HA 0.698 5.045 4.350 -0.004 0.000 0.288 135 T C -0.044 174.784 174.700 0.214 0.000 1.035 135 T CA -0.729 61.411 62.100 0.067 0.000 1.028 135 T CB 1.744 70.637 68.868 0.043 0.000 1.109 135 T HN 0.050 nan 8.240 nan 0.000 0.514 144 A N 0.436 123.116 122.820 -0.233 0.000 2.354 144 A HA 0.721 5.038 4.320 -0.004 0.000 0.269 144 A C -0.294 177.161 177.584 -0.216 0.000 1.109 144 A CA -0.384 51.475 52.037 -0.297 0.000 0.800 144 A CB -0.237 18.716 19.000 -0.077 0.000 1.045 144 A HN 0.870 nan 8.150 nan 0.000 0.489 145 F N 0.953 120.885 119.950 -0.031 0.000 2.382 145 F HA 0.238 4.761 4.527 -0.007 0.000 0.331 145 F C 0.803 176.637 175.800 0.057 0.000 1.121 145 F CA -0.805 57.200 58.000 0.007 0.000 1.183 145 F CB 0.391 39.385 39.000 -0.010 0.000 1.207 145 F HN 0.509 nan 8.300 nan 0.000 0.555 146 D N 0.899 121.461 120.400 0.271 0.000 2.423 146 D HA 0.197 4.835 4.640 -0.004 0.000 0.238 146 D C -0.386 176.039 176.300 0.209 0.000 1.142 146 D CA 0.282 54.398 54.000 0.194 0.000 0.884 146 D CB 1.276 42.158 40.800 0.137 0.000 1.199 146 D HN 0.064 nan 8.370 nan 0.000 0.438 147 V N 1.157 121.190 119.914 0.198 0.000 2.459 147 V HA 0.749 4.866 4.120 -0.004 0.000 0.295 147 V C 0.847 177.030 176.094 0.148 0.000 1.029 147 V CA -0.253 62.171 62.300 0.207 0.000 0.874 147 V CB 1.567 33.504 31.823 0.190 0.000 0.985 147 V HN 0.760 nan 8.190 nan 0.000 0.438 148 G N 3.818 112.703 108.800 0.141 0.000 2.753 148 G HA2 0.652 4.609 3.960 -0.004 0.000 0.303 148 G HA3 0.652 4.609 3.960 -0.004 0.000 0.303 148 G C -1.822 173.137 174.900 0.099 0.000 1.242 148 G CA -0.694 44.467 45.100 0.102 0.000 0.810 148 G HN 0.519 nan 8.290 nan 0.000 0.515 149 L N 0.898 122.162 121.223 0.068 0.000 2.365 149 L HA 0.670 5.008 4.340 -0.004 0.000 0.273 149 L C -0.373 176.542 176.870 0.074 0.000 1.000 149 L CA -0.732 54.145 54.840 0.062 0.000 0.819 149 L CB 2.111 44.160 42.059 -0.017 0.000 1.284 149 L HN 0.892 nan 8.230 nan 0.000 0.418 150 Q N 0.783 120.650 119.800 0.112 0.000 2.462 150 Q HA 0.378 4.715 4.340 -0.004 0.000 0.285 150 Q C -0.625 175.476 176.000 0.168 0.000 1.035 150 Q CA -0.843 55.022 55.803 0.103 0.000 0.799 150 Q CB 2.130 30.911 28.738 0.072 0.000 1.452 150 Q HN 0.587 nan 8.270 nan 0.000 0.404 151 E N 0.563 120.840 120.200 0.129 0.000 2.072 151 E HA -0.087 4.260 4.350 -0.004 0.000 0.190 151 E C -0.287 176.395 176.600 0.137 0.000 0.982 151 E CA 0.851 57.349 56.400 0.163 0.000 0.803 151 E CB 0.191 29.945 29.700 0.089 0.000 0.755 151 E HN 0.497 nan 8.360 nan 0.000 0.453 152 D N 0.693 121.125 120.400 0.053 0.000 2.325 152 D HA 0.000 4.637 4.640 -0.004 0.000 0.251 152 D C 0.490 176.742 176.300 -0.080 0.000 1.196 152 D CA 0.179 54.175 54.000 -0.008 0.000 0.866 152 D CB 1.254 42.055 40.800 0.002 0.000 1.101 152 D HN 0.047 nan 8.370 nan 0.000 0.476 153 T N -0.871 113.581 114.554 -0.170 0.000 3.105 153 T HA 0.029 4.376 4.350 -0.004 0.000 0.253 153 T C 0.680 175.424 174.700 0.073 0.000 1.047 153 T CA -0.318 61.655 62.100 -0.212 0.000 0.944 153 T CB -0.296 68.238 68.868 -0.558 0.000 1.016 153 T HN 0.290 nan 8.240 nan 0.000 0.544 154 T N -0.190 114.390 114.554 0.043 0.000 3.414 154 T HA 0.651 4.998 4.350 -0.004 0.000 0.304 154 T C 0.495 175.223 174.700 0.046 0.000 1.241 154 T CA -0.237 61.899 62.100 0.060 0.000 1.076 154 T CB -0.014 68.864 68.868 0.017 0.000 1.134 154 T HN 0.733 nan 8.240 nan 0.000 0.759 155 G N 1.458 110.310 108.800 0.087 0.000 2.321 155 G HA2 0.237 4.194 3.960 -0.004 0.000 0.298 155 G HA3 0.237 4.194 3.960 -0.004 0.000 0.298 155 G C -0.284 174.681 174.900 0.109 0.000 1.385 155 G CA -0.802 44.323 45.100 0.042 0.000 0.856 155 G HN 0.243 nan 8.290 nan 0.000 0.584 156 E N -0.455 119.764 120.200 0.032 0.000 2.385 156 E HA 0.136 4.484 4.350 -0.004 0.000 0.194 156 E C 2.504 179.129 176.600 0.041 0.000 1.013 156 E CA 0.700 57.123 56.400 0.038 0.000 0.866 156 E CB 0.300 29.960 29.700 -0.066 0.000 0.832 156 E HN 0.547 nan 8.360 nan 0.000 0.500 157 A N 0.440 123.244 122.820 -0.028 0.000 1.972 157 A HA -0.165 4.152 4.320 -0.004 0.000 0.219 157 A C 2.099 179.550 177.584 -0.221 0.000 1.169 157 A CA 0.854 52.803 52.037 -0.146 0.000 0.635 157 A CB -0.474 18.462 19.000 -0.106 0.000 0.810 157 A HN 0.329 nan 8.150 nan 0.000 0.446 158 C N -2.055 117.170 119.300 -0.125 0.000 2.626 158 C HA 0.168 4.625 4.460 -0.004 0.000 0.266 158 C C 0.160 174.917 174.990 -0.387 0.000 1.317 158 C CA -1.062 57.830 59.018 -0.211 0.000 1.716 158 C CB -1.940 25.628 27.740 -0.288 0.000 1.819 158 C HN 0.634 nan 8.230 nan 0.000 0.578 159 W N -0.504 120.603 121.300 -0.321 0.000 2.606 159 W HA 0.517 5.182 4.660 0.009 0.000 0.332 159 W C -0.764 175.495 176.519 -0.434 0.000 1.052 159 W CA -0.598 56.621 57.345 -0.209 0.000 1.223 159 W CB 0.497 29.876 29.460 -0.135 0.000 1.383 159 W HN 0.129 nan 8.180 nan 0.000 0.524 160 W N 1.824 123.224 121.300 0.167 0.000 2.715 160 W HA 0.445 5.102 4.660 -0.005 0.000 0.331 160 W C -0.072 176.504 176.519 0.096 0.000 1.031 160 W CA -1.092 56.306 57.345 0.088 0.000 1.237 160 W CB 1.337 30.795 29.460 -0.004 0.000 1.378 160 W HN 0.215 nan 8.180 nan 0.000 0.454 161 T N 0.891 115.608 114.554 0.271 0.000 2.907 161 T HA 0.546 4.894 4.350 -0.004 0.000 0.298 161 T C -0.440 174.248 174.700 -0.021 0.000 1.017 161 T CA -0.500 61.670 62.100 0.117 0.000 1.118 161 T CB 1.505 70.442 68.868 0.115 0.000 0.948 161 T HN 0.486 nan 8.240 nan 0.000 0.531 162 I N 2.369 122.843 120.570 -0.159 0.000 2.392 162 I HA 0.522 4.690 4.170 -0.004 0.000 0.295 162 I C -0.936 175.050 176.117 -0.218 0.000 0.985 162 I CA -0.889 60.369 61.300 -0.069 0.000 1.221 162 I CB 0.820 38.838 38.000 0.031 0.000 1.366 162 I HN 0.840 nan 8.210 nan 0.000 0.467 163 H N 5.901 125.193 119.070 0.369 0.000 2.894 163 H HA 0.458 5.007 4.556 -0.011 0.000 0.367 163 H C -2.573 172.848 175.328 0.154 0.000 1.144 163 H CA -1.689 54.520 56.048 0.267 0.000 1.180 163 H CB 1.687 31.570 29.762 0.203 0.000 1.758 163 H HN 0.373 nan 8.280 nan 0.000 0.541 164 P HA 0.044 nan 4.420 nan 0.000 0.272 164 P C 0.238 177.531 177.300 -0.011 0.000 1.223 164 P CA -0.076 62.864 63.100 -0.265 0.000 0.784 164 P CB 0.866 32.245 31.700 -0.534 0.000 0.923 165 A N 2.177 125.008 122.820 0.019 0.000 1.933 165 A HA -0.084 4.234 4.320 -0.004 0.000 0.218 165 A C 1.237 178.820 177.584 -0.002 0.000 1.175 165 A CA 1.626 53.680 52.037 0.028 0.000 0.628 165 A CB -1.430 17.586 19.000 0.027 0.000 0.814 165 A HN 0.691 nan 8.150 nan 0.000 0.444 166 S N -1.318 114.365 115.700 -0.028 0.000 2.606 166 S HA 0.461 4.928 4.470 -0.004 0.000 0.257 166 S C 1.220 175.805 174.600 -0.024 0.000 1.327 166 S CA 0.358 58.541 58.200 -0.028 0.000 0.984 166 S CB 0.963 64.141 63.200 -0.037 0.000 0.941 166 S HN 0.702 nan 8.310 nan 0.000 0.576 167 K N -0.816 119.573 120.400 -0.018 0.000 2.228 167 K HA 0.263 4.580 4.320 -0.004 0.000 0.202 167 K C 1.570 178.161 176.600 -0.014 0.000 1.051 167 K CA 1.464 57.743 56.287 -0.012 0.000 0.960 167 K CB -1.859 30.636 32.500 -0.008 0.000 0.743 167 K HN 1.167 nan 8.250 nan 0.000 0.458 168 Q N -0.276 119.511 119.800 -0.023 0.000 2.395 168 Q HA 0.489 4.827 4.340 -0.004 0.000 0.271 168 Q C 1.598 177.573 176.000 -0.041 0.000 1.026 168 Q CA 0.542 56.330 55.803 -0.026 0.000 0.900 168 Q CB -0.144 28.577 28.738 -0.029 0.000 1.266 168 Q HN 0.867 nan 8.270 nan 0.000 0.430 169 R N -0.036 120.451 120.500 -0.021 0.000 2.189 169 R HA 0.260 4.597 4.340 -0.004 0.000 0.203 169 R C 1.689 177.971 176.300 -0.031 0.000 1.012 169 R CA 1.191 57.287 56.100 -0.007 0.000 1.015 169 R CB -0.894 29.427 30.300 0.035 0.000 0.938 169 R HN 1.544 nan 8.270 nan 0.000 0.472 170 S N 0.318 116.003 115.700 -0.025 0.000 3.533 170 S HA -0.174 4.293 4.470 -0.004 0.000 0.347 170 S C 0.081 174.741 174.600 0.100 0.000 1.101 170 S CA 0.892 59.091 58.200 -0.002 0.000 1.009 170 S CB -1.713 61.414 63.200 -0.122 0.000 0.916 170 S HN 0.909 nan 8.310 nan 0.000 0.496 171 E N 1.020 121.283 120.200 0.105 0.000 2.415 171 E HA 0.395 4.742 4.350 -0.004 0.000 0.260 171 E C 1.308 177.981 176.600 0.123 0.000 1.016 171 E CA 1.300 57.787 56.400 0.144 0.000 0.924 171 E CB -0.198 29.576 29.700 0.124 0.000 0.961 171 E HN 0.706 nan 8.360 nan 0.000 0.459 172 G N 3.776 112.648 108.800 0.121 0.000 2.225 172 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.254 172 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.254 172 G C 0.047 174.956 174.900 0.015 0.000 0.988 172 G CA 0.267 45.393 45.100 0.043 0.000 0.625 172 G HN 0.568 nan 8.290 nan 0.000 0.527 173 E N 0.865 121.126 120.200 0.102 0.000 2.373 173 E HA 0.402 4.750 4.350 -0.004 0.000 0.263 173 E C 0.194 176.825 176.600 0.051 0.000 1.073 173 E CA -0.397 56.068 56.400 0.108 0.000 0.894 173 E CB 0.677 30.491 29.700 0.188 0.000 1.008 173 E HN 0.324 nan 8.360 nan 0.000 0.420 174 K N 0.967 121.351 120.400 -0.026 0.000 2.350 174 K HA 0.124 4.441 4.320 -0.004 0.000 0.279 174 K C -0.621 175.943 176.600 -0.060 0.000 1.027 174 K CA -0.338 55.873 56.287 -0.125 0.000 0.969 174 K CB 0.696 33.010 32.500 -0.311 0.000 0.954 174 K HN 0.185 nan 8.250 nan 0.000 0.474 175 V N 4.476 124.246 119.914 -0.241 0.000 2.470 175 V HA 0.106 4.223 4.120 -0.004 0.000 0.276 175 V C 0.481 176.618 176.094 0.071 0.000 1.040 175 V CA -0.227 61.897 62.300 -0.293 0.000 1.008 175 V CB 0.279 31.839 31.823 -0.438 0.000 0.990 175 V HN 0.638 nan 8.190 nan 0.000 0.477 176 R N 3.047 123.612 120.500 0.108 0.000 2.428 176 R HA 0.530 4.867 4.340 -0.004 0.000 0.294 176 R C -0.704 175.598 176.300 0.004 0.000 1.000 176 R CA -0.784 55.346 56.100 0.049 0.000 0.960 176 R CB 1.675 31.980 30.300 0.008 0.000 1.076 176 R HN 0.554 nan 8.270 nan 0.000 0.475 177 V N 2.686 122.571 119.914 -0.047 0.000 2.540 177 V HA 0.129 4.246 4.120 -0.004 0.000 0.297 177 V C 1.394 177.474 176.094 -0.024 0.000 1.024 177 V CA 1.807 64.089 62.300 -0.030 0.000 1.105 177 V CB 0.663 32.459 31.823 -0.045 0.000 0.938 177 V HN 1.168 nan 8.190 nan 0.000 0.482 178 G N 3.921 112.723 108.800 0.003 0.000 2.238 178 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.217 178 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.217 178 G C -0.106 174.816 174.900 0.036 0.000 0.996 178 G CA -0.115 44.990 45.100 0.008 0.000 0.632 178 G HN 0.655 nan 8.290 nan 0.000 0.503 179 D N 2.145 122.586 120.400 0.068 0.000 2.389 179 D HA 0.461 5.099 4.640 -0.004 0.000 0.247 179 D C -0.130 176.243 176.300 0.121 0.000 1.128 179 D CA 0.030 54.103 54.000 0.123 0.000 0.884 179 D CB 0.854 41.788 40.800 0.223 0.000 1.194 179 D HN 0.151 nan 8.370 nan 0.000 0.441 180 D N 1.555 122.022 120.400 0.111 0.000 2.308 180 D HA 0.257 4.894 4.640 -0.004 0.000 0.251 180 D C 0.059 176.465 176.300 0.175 0.000 1.127 180 D CA -0.161 53.904 54.000 0.107 0.000 0.876 180 D CB 0.950 41.780 40.800 0.050 0.000 1.176 180 D HN 0.186 nan 8.370 nan 0.000 0.446 181 L N 2.322 123.675 121.223 0.218 0.000 2.334 181 L HA 0.536 4.873 4.340 -0.004 0.000 0.273 181 L C 0.162 177.225 176.870 0.322 0.000 1.013 181 L CA -0.952 54.058 54.840 0.284 0.000 0.816 181 L CB 1.578 43.788 42.059 0.252 0.000 1.278 181 L HN 0.137 nan 8.230 nan 0.000 0.431 182 I N 2.900 123.678 120.570 0.347 0.000 2.412 182 I HA 0.409 4.576 4.170 -0.004 0.000 0.296 182 I C -0.676 175.707 176.117 0.444 0.000 0.987 182 I CA -0.363 61.190 61.300 0.422 0.000 1.180 182 I CB 1.754 39.988 38.000 0.391 0.000 1.340 182 I HN 0.340 nan 8.210 nan 0.000 0.455 183 L N 6.686 128.174 121.223 0.441 0.000 2.376 183 L HA 0.564 4.902 4.340 -0.004 0.000 0.275 183 L C -0.991 176.161 176.870 0.471 0.000 0.987 183 L CA -0.777 54.268 54.840 0.341 0.000 0.828 183 L CB 1.905 43.975 42.059 0.018 0.000 1.249 183 L HN 0.231 nan 8.230 nan 0.000 0.409 184 V N 1.738 121.931 119.914 0.465 0.000 2.417 184 V HA 0.259 4.376 4.120 -0.004 0.000 0.291 184 V C 0.400 176.649 176.094 0.258 0.000 1.024 184 V CA -0.560 61.906 62.300 0.277 0.000 0.861 184 V CB 1.825 33.745 31.823 0.162 0.000 0.985 184 V HN 0.814 nan 8.190 nan 0.000 0.436 185 S N 3.894 119.640 115.700 0.078 0.000 2.515 185 S HA 0.086 4.553 4.470 -0.004 0.000 0.285 185 S C 1.188 175.654 174.600 -0.224 0.000 1.265 185 S CA -0.382 57.577 58.200 -0.402 0.000 1.079 185 S CB 0.960 63.838 63.200 -0.536 0.000 0.877 185 S HN 0.492 nan 8.310 nan 0.000 0.493 186 V N 5.445 125.224 119.914 -0.225 0.000 2.407 186 V HA -0.164 3.953 4.120 -0.004 0.000 0.248 186 V C 2.632 178.654 176.094 -0.119 0.000 1.055 186 V CA 2.276 64.511 62.300 -0.108 0.000 1.049 186 V CB -1.229 30.566 31.823 -0.046 0.000 0.662 186 V HN 1.024 nan 8.190 nan 0.000 0.455 187 S N 0.929 116.528 115.700 -0.168 0.000 2.357 187 S HA -0.153 4.314 4.470 -0.004 0.000 0.221 187 S C 1.987 176.539 174.600 -0.079 0.000 1.031 187 S CA 1.454 59.580 58.200 -0.123 0.000 0.982 187 S CB -0.502 62.609 63.200 -0.148 0.000 0.853 187 S HN 0.702 nan 8.310 nan 0.000 0.458 188 S N 0.112 115.768 115.700 -0.074 0.000 2.502 188 S HA 0.210 4.677 4.470 -0.004 0.000 0.215 188 S C 0.497 175.108 174.600 0.017 0.000 1.009 188 S CA 0.460 58.683 58.200 0.038 0.000 0.908 188 S CB -0.163 63.146 63.200 0.182 0.000 0.801 188 S HN 0.340 nan 8.310 nan 0.000 0.505 189 E N -0.247 119.923 120.200 -0.050 0.000 3.916 189 E HA -0.145 4.202 4.350 -0.004 0.000 0.331 189 E C -0.480 176.018 176.600 -0.169 0.000 0.729 189 E CA 0.961 57.313 56.400 -0.079 0.000 1.222 189 E CB -1.474 28.213 29.700 -0.022 0.000 1.633 189 E HN 0.503 nan 8.360 nan 0.000 0.437 190 R N 0.246 120.664 120.500 -0.136 0.000 2.615 190 R HA 0.353 4.691 4.340 -0.004 0.000 0.270 190 R C 0.431 176.666 176.300 -0.108 0.000 1.081 190 R CA -0.152 55.850 56.100 -0.163 0.000 1.154 190 R CB -0.063 30.161 30.300 -0.126 0.000 1.063 190 R HN -0.009 nan 8.270 nan 0.000 0.519 191 Y N 0.433 120.836 120.300 0.172 0.000 2.299 191 Y HA 0.185 4.733 4.550 -0.003 0.000 0.326 191 Y C 0.768 176.885 175.900 0.362 0.000 1.164 191 Y CA -0.832 57.441 58.100 0.288 0.000 1.234 191 Y CB 0.617 39.235 38.460 0.264 0.000 1.219 191 Y HN 0.318 nan 8.280 nan 0.000 0.497 192 L N 4.444 125.980 121.223 0.522 0.000 2.534 192 L HA 0.108 4.445 4.340 -0.004 0.000 0.271 192 L C -0.707 176.558 176.870 0.659 0.000 1.178 192 L CA 0.589 55.625 54.840 0.327 0.000 0.907 192 L CB -0.622 41.247 42.059 -0.317 0.000 1.164 192 L HN 0.700 nan 8.230 nan 0.000 0.482 193 H N 3.817 123.166 119.070 0.466 0.000 2.679 193 H HA 0.507 5.060 4.556 -0.005 0.000 0.360 193 H C -1.364 174.192 175.328 0.380 0.000 1.105 193 H CA -0.929 55.363 56.048 0.406 0.000 1.196 193 H CB 1.414 31.351 29.762 0.292 0.000 1.636 193 H HN 0.604 nan 8.280 nan 0.000 0.531 194 L N 3.997 125.005 121.223 -0.359 0.000 2.281 194 L HA 0.473 4.810 4.340 -0.004 0.000 0.285 194 L C -0.548 176.113 176.870 -0.349 0.000 1.074 194 L CA 0.455 55.145 54.840 -0.250 0.000 0.817 194 L CB 0.641 42.524 42.059 -0.293 0.000 1.168 194 L HN 0.563 nan 8.230 nan 0.000 0.434 195 S N 3.979 119.745 115.700 0.108 0.000 2.536 195 S HA 0.529 4.996 4.470 -0.004 0.000 0.298 195 S C -1.421 173.383 174.600 0.340 0.000 1.083 195 S CA -0.428 57.925 58.200 0.255 0.000 0.995 195 S CB 0.794 64.186 63.200 0.321 0.000 1.058 195 S HN 0.520 nan 8.310 nan 0.000 0.488 196 Y N 2.351 122.668 120.300 0.029 0.000 2.341 196 Y HA 0.628 5.175 4.550 -0.005 0.000 0.337 196 Y C 0.621 176.477 175.900 -0.072 0.000 1.014 196 Y CA -0.026 57.898 58.100 -0.294 0.000 1.111 196 Y CB 1.202 39.228 38.460 -0.723 0.000 1.194 196 Y HN 0.753 nan 8.280 nan 0.000 0.462 197 G N 3.268 111.807 108.800 -0.436 0.000 3.329 197 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.180 197 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.180 197 G C 0.209 174.944 174.900 -0.274 0.000 1.640 197 G CA -0.156 44.837 45.100 -0.178 0.000 1.018 197 G HN 0.721 nan 8.290 nan 0.000 0.581 198 N N -0.399 118.175 118.700 -0.210 0.000 2.368 198 N HA 0.040 4.777 4.740 -0.004 0.000 0.176 198 N C 1.616 177.022 175.510 -0.174 0.000 1.021 198 N CA 1.216 54.195 53.050 -0.118 0.000 0.888 198 N CB 0.311 38.766 38.487 -0.053 0.000 0.995 198 N HN 0.392 nan 8.380 nan 0.000 0.437 199 S N -2.465 113.015 115.700 -0.367 0.000 2.615 199 S HA 0.316 4.784 4.470 -0.004 0.000 0.277 199 S C 0.107 174.433 174.600 -0.457 0.000 1.068 199 S CA -0.575 57.465 58.200 -0.266 0.000 1.315 199 S CB 0.774 63.918 63.200 -0.094 0.000 1.193 199 S HN -0.060 nan 8.310 nan 0.000 0.656 200 S N 0.122 115.375 115.700 -0.745 0.000 2.661 200 S HA 0.700 5.168 4.470 -0.004 0.000 0.285 200 S C -1.969 172.068 174.600 -0.939 0.000 1.138 200 S CA -0.816 56.994 58.200 -0.650 0.000 0.855 200 S CB 0.870 63.829 63.200 -0.402 0.000 1.136 200 S HN 0.470 nan 8.310 nan 0.000 0.484 201 W N 1.986 123.002 121.300 -0.473 0.000 2.417 201 W HA 0.545 5.202 4.660 -0.005 0.000 0.317 201 W C 0.487 176.708 176.519 -0.496 0.000 1.121 201 W CA -0.299 56.870 57.345 -0.293 0.000 1.208 201 W CB 0.691 30.111 29.460 -0.066 0.000 1.253 201 W HN 0.523 nan 8.180 nan 0.000 0.533 202 H N 0.893 120.129 119.070 0.277 0.000 2.894 202 H HA 0.590 5.143 4.556 -0.005 0.000 0.368 202 H C -1.034 174.436 175.328 0.236 0.000 1.181 202 H CA -1.027 55.150 56.048 0.214 0.000 1.146 202 H CB 1.996 31.839 29.762 0.136 0.000 1.839 202 H HN 0.225 nan 8.280 nan 0.000 0.557 203 V N 2.225 122.353 119.914 0.357 0.000 2.555 203 V HA 0.382 4.499 4.120 -0.004 0.000 0.302 203 V C -1.182 175.080 176.094 0.280 0.000 1.038 203 V CA -0.368 62.118 62.300 0.310 0.000 0.887 203 V CB 1.461 33.440 31.823 0.259 0.000 0.991 203 V HN 1.006 nan 8.190 nan 0.000 0.434 204 D N 5.139 125.725 120.400 0.309 0.000 2.812 204 D HA 0.703 5.341 4.640 -0.004 0.000 0.318 204 D C -0.816 175.673 176.300 0.316 0.000 1.234 204 D CA -0.289 53.879 54.000 0.280 0.000 0.989 204 D CB 1.784 42.731 40.800 0.245 0.000 1.442 204 D HN 0.805 nan 8.370 nan 0.000 0.537 205 A N -0.442 122.535 122.820 0.263 0.000 2.293 205 A HA 0.773 5.090 4.320 -0.004 0.000 0.312 205 A C -0.550 177.041 177.584 0.011 0.000 1.309 205 A CA -0.085 52.099 52.037 0.245 0.000 0.839 205 A CB 0.219 19.405 19.000 0.310 0.000 1.155 205 A HN 0.892 nan 8.150 nan 0.000 0.501 206 A N 1.105 123.931 122.820 0.009 0.000 2.486 206 A HA 0.798 5.115 4.320 -0.004 0.000 0.289 206 A C -0.233 177.255 177.584 -0.159 0.000 1.176 206 A CA -0.521 51.382 52.037 -0.223 0.000 0.757 206 A CB 0.365 19.155 19.000 -0.348 0.000 1.337 206 A HN 0.658 nan 8.150 nan 0.000 0.423 207 F N 0.124 120.060 119.950 -0.024 0.000 2.604 207 F HA 0.064 4.587 4.527 -0.007 0.000 0.298 207 F C 1.301 177.171 175.800 0.115 0.000 1.131 207 F CA 1.055 59.103 58.000 0.080 0.000 1.457 207 F CB -0.022 38.981 39.000 0.004 0.000 1.095 207 F HN 0.477 nan 8.300 nan 0.000 0.574 208 Q N 0.159 119.998 119.800 0.064 0.000 2.248 208 Q HA 0.348 4.686 4.340 -0.004 0.000 0.263 208 Q C -0.241 175.647 176.000 -0.187 0.000 1.007 208 Q CA -0.973 54.772 55.803 -0.098 0.000 0.877 208 Q CB 1.763 30.460 28.738 -0.068 0.000 1.315 208 Q HN 0.273 nan 8.270 nan 0.000 0.454 209 Q N -0.071 119.487 119.800 -0.403 0.000 2.260 209 Q HA 0.531 4.869 4.340 -0.004 0.000 0.238 209 Q C -0.918 175.116 176.000 0.056 0.000 0.948 209 Q CA -0.295 55.273 55.803 -0.393 0.000 0.895 209 Q CB 1.236 29.657 28.738 -0.528 0.000 1.218 209 Q HN 0.369 nan 8.270 nan 0.000 0.470 210 T N 1.827 116.465 114.554 0.139 0.000 2.912 210 T HA 0.433 4.780 4.350 -0.004 0.000 0.299 210 T C -0.558 174.095 174.700 -0.078 0.000 1.052 210 T CA -0.777 61.304 62.100 -0.033 0.000 0.996 210 T CB 0.903 69.694 68.868 -0.128 0.000 1.070 210 T HN 0.484 nan 8.240 nan 0.000 0.465 211 L N 2.320 123.405 121.223 -0.232 0.000 2.305 211 L HA 0.513 4.850 4.340 -0.004 0.000 0.281 211 L C -0.933 175.703 176.870 -0.390 0.000 1.085 211 L CA -0.527 54.220 54.840 -0.156 0.000 0.813 211 L CB 0.655 42.647 42.059 -0.112 0.000 1.157 211 L HN 0.601 nan 8.230 nan 0.000 0.436 212 W N 1.301 122.596 121.300 -0.008 0.000 2.702 212 W HA 0.413 5.070 4.660 -0.005 0.000 0.331 212 W C -0.211 176.292 176.519 -0.025 0.000 1.049 212 W CA -0.451 56.871 57.345 -0.039 0.000 1.230 212 W CB 1.962 31.386 29.460 -0.061 0.000 1.408 212 W HN 0.283 nan 8.180 nan 0.000 0.492 213 S N 1.928 117.726 115.700 0.164 0.000 2.422 213 S HA 0.452 4.919 4.470 -0.004 0.000 0.308 213 S C -0.592 174.075 174.600 0.112 0.000 1.097 213 S CA -0.688 57.572 58.200 0.100 0.000 1.099 213 S CB 0.660 63.882 63.200 0.036 0.000 0.976 213 S HN 0.227 nan 8.310 nan 0.000 0.471 214 V N 3.488 123.452 119.914 0.083 0.000 2.318 214 V HA 0.652 4.769 4.120 -0.004 0.000 0.271 214 V C 0.210 176.322 176.094 0.029 0.000 1.030 214 V CA -0.479 61.846 62.300 0.042 0.000 0.844 214 V CB 0.531 32.359 31.823 0.009 0.000 1.015 214 V HN 0.929 nan 8.190 nan 0.000 0.460 215 A N 7.410 130.246 122.820 0.027 0.000 2.343 215 A HA 0.938 5.255 4.320 -0.004 0.000 0.316 215 A C -2.823 174.769 177.584 0.014 0.000 1.104 215 A CA -1.918 50.128 52.037 0.016 0.000 0.768 215 A CB 1.479 20.487 19.000 0.013 0.000 1.213 215 A HN 0.595 nan 8.150 nan 0.000 0.456 216 P HA 0.527 nan 4.420 nan 0.000 0.269 216 P C 0.643 177.945 177.300 0.003 0.000 1.215 216 P CA 1.693 64.798 63.100 0.007 0.000 0.780 216 P CB 0.377 32.078 31.700 0.003 0.000 0.898 217 I N 0.000 120.571 120.570 0.002 0.000 2.984 217 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 217 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 217 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494