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 1yv5_1_A DATA FIRST_RESID 27 DATA SEQUENCE EKQDFVQHFS QIVRVLTEDE XXHPEIGDAI ARLKEVLEYN AIGGKYNRGL DATA SEQUENCE TVVVAFRELV EPRKQDADSL QRAWTVGWCV ELLQAFFLVA DDIMDSSLTR DATA SEQUENCE RGQICWYQKP GVGLDAINDA NLLEACIYRL LKLYCREQPY YLNLIELFLQ DATA SEQUENCE SSYQTEIGQT LDLLTAPQGN VDLVRFTEKR YKSIVKYKTA FYSFYLPIAA DATA SEQUENCE AMYMAGIDGE KEHANAKKIL LEMGEFFQIQ DDYLDLFGDP SVTGKIGTDI DATA SEQUENCE QDNKCSWLVV QCLQRATPEQ YQILKENYGQ KEAEKVARVK ALYEELDLPA DATA SEQUENCE VFLQYEEDSY SHIMALIEQY AAPLPPAVFL GLARKIYK 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.715 176.600 0.192 0.000 1.382 27 E CA 0.000 56.503 56.400 0.171 0.000 0.976 27 E CB 0.000 29.773 29.700 0.122 0.000 0.812 28 K N 1.098 121.582 120.400 0.139 0.000 2.283 28 K HA 0.042 4.375 4.320 0.022 0.000 0.202 28 K C 2.207 178.882 176.600 0.125 0.000 1.048 28 K CA 2.261 58.642 56.287 0.158 0.000 0.948 28 K CB -1.270 31.329 32.500 0.164 0.000 0.742 28 K HN 0.404 nan 8.250 nan 0.000 0.458 29 Q N 1.342 121.197 119.800 0.092 0.000 2.187 29 Q HA -0.080 4.274 4.340 0.022 0.000 0.199 29 Q C 1.981 177.985 176.000 0.005 0.000 0.957 29 Q CA 1.409 57.240 55.803 0.046 0.000 0.857 29 Q CB -0.336 28.428 28.738 0.044 0.000 0.929 29 Q HN 0.822 nan 8.270 nan 0.000 0.453 30 D N -0.740 119.669 120.400 0.015 0.000 2.123 30 D HA -0.067 4.587 4.640 0.022 0.000 0.200 30 D C 1.708 177.816 176.300 -0.319 0.000 0.976 30 D CA 1.092 55.013 54.000 -0.132 0.000 0.831 30 D CB -0.166 40.604 40.800 -0.050 0.000 0.974 30 D HN 0.467 nan 8.370 nan 0.000 0.469 31 F N 2.180 121.975 119.950 -0.257 0.000 2.102 31 F HA -0.186 4.353 4.527 0.021 0.000 0.298 31 F C 2.259 178.068 175.800 0.015 0.000 1.105 31 F CA 0.910 58.815 58.000 -0.158 0.000 1.239 31 F CB -0.406 38.596 39.000 0.003 0.000 0.991 31 F HN -0.266 nan 8.300 nan 0.000 0.474 32 V N 0.130 119.987 119.914 -0.095 0.000 2.515 32 V HA -0.297 3.836 4.120 0.022 0.000 0.250 32 V C 2.312 178.386 176.094 -0.033 0.000 1.058 32 V CA 2.012 64.246 62.300 -0.110 0.000 1.064 32 V CB -0.726 30.980 31.823 -0.195 0.000 0.675 32 V HN 0.393 nan 8.190 nan 0.000 0.461 33 Q N -0.815 118.940 119.800 -0.075 0.000 2.226 33 Q HA -0.243 4.111 4.340 0.022 0.000 0.204 33 Q C 2.145 178.080 176.000 -0.109 0.000 0.975 33 Q CA 1.642 57.394 55.803 -0.086 0.000 0.866 33 Q CB -0.155 28.520 28.738 -0.104 0.000 0.915 33 Q HN 0.771 nan 8.270 nan 0.000 0.440 34 H N -0.831 118.095 119.070 -0.240 0.000 2.524 34 H HA -0.094 4.475 4.556 0.022 0.000 0.282 34 H C 1.352 176.506 175.328 -0.290 0.000 1.016 34 H CA 0.748 56.635 56.048 -0.267 0.000 1.270 34 H CB -0.010 29.551 29.762 -0.336 0.000 1.394 34 H HN 0.232 nan 8.280 nan 0.000 0.568 35 F N 0.738 120.400 119.950 -0.480 0.000 2.171 35 F HA -0.210 4.330 4.527 0.022 0.000 0.300 35 F C 2.643 178.098 175.800 -0.575 0.000 1.090 35 F CA 1.402 58.891 58.000 -0.852 0.000 1.293 35 F CB -0.521 37.973 39.000 -0.844 0.000 1.013 35 F HN 0.283 nan 8.300 nan 0.000 0.486 36 S N -0.742 114.771 115.700 -0.312 0.000 2.370 36 S HA -0.308 4.175 4.470 0.022 0.000 0.226 36 S C 2.040 176.379 174.600 -0.436 0.000 1.033 36 S CA 1.512 59.519 58.200 -0.321 0.000 1.011 36 S CB -1.143 61.952 63.200 -0.174 0.000 0.852 36 S HN 0.513 nan 8.310 nan 0.000 0.457 37 Q N 0.767 120.273 119.800 -0.491 0.000 2.079 37 Q HA 0.114 4.467 4.340 0.022 0.000 0.200 37 Q C 2.158 177.879 176.000 -0.464 0.000 0.974 37 Q CA 1.336 56.862 55.803 -0.462 0.000 0.840 37 Q CB -0.804 27.580 28.738 -0.589 0.000 0.898 37 Q HN 0.870 nan 8.270 nan 0.000 0.430 38 I N -0.306 119.879 120.570 -0.642 0.000 2.179 38 I HA -0.234 3.950 4.170 0.022 0.000 0.242 38 I C 2.352 178.141 176.117 -0.547 0.000 1.088 38 I CA 1.429 62.390 61.300 -0.564 0.000 1.357 38 I CB -0.228 37.325 38.000 -0.746 0.000 1.051 38 I HN 0.210 nan 8.210 nan 0.000 0.409 39 V N 0.590 120.039 119.914 -0.775 0.000 2.407 39 V HA -0.288 3.845 4.120 0.022 0.000 0.248 39 V C 2.574 178.460 176.094 -0.348 0.000 1.055 39 V CA 1.833 63.769 62.300 -0.606 0.000 1.049 39 V CB -0.766 30.629 31.823 -0.713 0.000 0.662 39 V HN 0.399 nan 8.190 nan 0.000 0.455 40 R N 0.283 120.595 120.500 -0.314 0.000 2.081 40 R HA -0.143 4.210 4.340 0.022 0.000 0.235 40 R C 2.261 178.468 176.300 -0.154 0.000 1.131 40 R CA 2.005 57.983 56.100 -0.203 0.000 0.960 40 R CB -0.202 29.986 30.300 -0.186 0.000 0.856 40 R HN 0.565 nan 8.270 nan 0.000 0.436 41 V N -1.669 118.157 119.914 -0.147 0.000 2.591 41 V HA -0.061 4.072 4.120 0.022 0.000 0.249 41 V C 2.097 178.144 176.094 -0.079 0.000 1.053 41 V CA 1.189 63.437 62.300 -0.087 0.000 1.068 41 V CB -0.551 31.261 31.823 -0.019 0.000 0.689 41 V HN 0.218 nan 8.190 nan 0.000 0.462 42 L N 1.651 122.807 121.223 -0.112 0.000 2.275 42 L HA -0.047 4.306 4.340 0.022 0.000 0.215 42 L C 2.388 179.209 176.870 -0.082 0.000 1.119 42 L CA 1.848 56.631 54.840 -0.096 0.000 0.790 42 L CB -0.604 41.373 42.059 -0.137 0.000 0.919 42 L HN 0.680 nan 8.230 nan 0.000 0.443 43 T N -5.965 108.532 114.554 -0.096 0.000 3.085 43 T HA 0.101 4.464 4.350 0.022 0.000 0.264 43 T C 1.172 175.838 174.700 -0.057 0.000 1.019 43 T CA -0.273 61.783 62.100 -0.073 0.000 0.910 43 T CB 0.332 69.146 68.868 -0.090 0.000 1.059 43 T HN 0.181 nan 8.240 nan 0.000 0.542 44 E N 1.151 121.317 120.200 -0.057 0.000 2.435 44 E HA 0.054 4.417 4.350 0.022 0.000 0.195 44 E C 2.134 178.712 176.600 -0.037 0.000 1.029 44 E CA 0.711 57.080 56.400 -0.053 0.000 0.865 44 E CB -0.151 29.511 29.700 -0.064 0.000 0.833 44 E HN 0.861 nan 8.360 nan 0.000 0.510 45 D N 1.035 121.431 120.400 -0.008 0.000 2.264 45 D HA -0.104 4.549 4.640 0.022 0.000 0.208 45 D C 0.854 177.184 176.300 0.051 0.000 0.966 45 D CA 0.562 54.589 54.000 0.045 0.000 0.864 45 D CB -0.292 40.567 40.800 0.097 0.000 0.933 45 D HN 0.227 nan 8.370 nan 0.000 0.499 50 P HA -0.281 nan 4.420 nan 0.000 0.217 50 P C 1.463 178.788 177.300 0.042 0.000 1.151 50 P CA 1.743 64.868 63.100 0.042 0.000 0.849 50 P CB 0.352 32.065 31.700 0.023 0.000 0.787 51 E N 0.625 120.853 120.200 0.047 0.000 2.065 51 E HA -0.237 4.126 4.350 0.022 0.000 0.201 51 E C 2.076 178.687 176.600 0.018 0.000 1.016 51 E CA 1.946 58.362 56.400 0.026 0.000 0.818 51 E CB -1.609 28.101 29.700 0.018 0.000 0.749 51 E HN 0.242 nan 8.360 nan 0.000 0.453 52 I N 2.074 122.657 120.570 0.021 0.000 3.456 52 I HA 0.174 4.357 4.170 0.022 0.000 0.291 52 I C 2.281 178.410 176.117 0.019 0.000 1.307 52 I CA 1.288 62.594 61.300 0.011 0.000 1.333 52 I CB -1.753 36.247 38.000 0.000 0.000 1.032 52 I HN 0.375 nan 8.210 nan 0.000 0.506 53 G N 0.408 109.221 108.800 0.022 0.000 2.529 53 G HA2 -0.314 3.659 3.960 0.022 0.000 0.219 53 G HA3 -0.314 3.659 3.960 0.022 0.000 0.219 53 G C 1.248 176.156 174.900 0.014 0.000 1.177 53 G CA 1.213 46.323 45.100 0.017 0.000 0.773 53 G HN 0.586 nan 8.290 nan 0.000 0.573 54 D N 0.334 120.743 120.400 0.015 0.000 2.289 54 D HA 0.189 4.843 4.640 0.022 0.000 0.207 54 D C 2.575 178.889 176.300 0.023 0.000 0.966 54 D CA 0.840 54.851 54.000 0.018 0.000 0.868 54 D CB -0.080 40.730 40.800 0.018 0.000 0.943 54 D HN 0.336 nan 8.370 nan 0.000 0.514 55 A N 0.544 123.376 122.820 0.020 0.000 2.021 55 A HA -0.014 4.320 4.320 0.022 0.000 0.216 55 A C 1.961 179.556 177.584 0.019 0.000 1.163 55 A CA 0.297 52.348 52.037 0.024 0.000 0.676 55 A CB -0.118 18.893 19.000 0.018 0.000 0.818 55 A HN 0.043 nan 8.150 nan 0.000 0.453 56 I N 0.437 121.014 120.570 0.012 0.000 2.142 56 I HA -0.219 3.965 4.170 0.022 0.000 0.240 56 I C 2.967 179.084 176.117 -0.000 0.000 1.078 56 I CA 1.266 62.567 61.300 0.001 0.000 1.343 56 I CB -1.818 36.181 38.000 -0.002 0.000 1.046 56 I HN 0.335 nan 8.210 nan 0.000 0.405 57 A N 1.406 124.230 122.820 0.006 0.000 1.882 57 A HA -0.355 3.978 4.320 0.022 0.000 0.220 57 A C 2.467 180.068 177.584 0.029 0.000 1.253 57 A CA 3.171 55.217 52.037 0.014 0.000 0.664 57 A CB -0.952 18.060 19.000 0.020 0.000 0.838 57 A HN 0.401 nan 8.150 nan 0.000 0.460 58 R N -0.333 120.194 120.500 0.044 0.000 2.159 58 R HA -0.116 4.237 4.340 0.022 0.000 0.237 58 R C 1.831 178.163 176.300 0.053 0.000 1.131 58 R CA 1.856 58.001 56.100 0.075 0.000 0.982 58 R CB -0.794 29.563 30.300 0.095 0.000 0.868 58 R HN 0.532 nan 8.270 nan 0.000 0.453 59 L N 0.559 121.795 121.223 0.022 0.000 2.109 59 L HA 0.013 4.366 4.340 0.022 0.000 0.207 59 L C 2.124 178.975 176.870 -0.031 0.000 1.086 59 L CA 1.894 56.731 54.840 -0.005 0.000 0.760 59 L CB -0.661 41.391 42.059 -0.012 0.000 0.910 59 L HN 0.233 nan 8.230 nan 0.000 0.437 60 K N -0.168 120.215 120.400 -0.029 0.000 2.020 60 K HA -0.313 4.020 4.320 0.022 0.000 0.212 60 K C 2.183 178.776 176.600 -0.012 0.000 1.050 60 K CA 2.203 58.468 56.287 -0.037 0.000 0.929 60 K CB -0.281 32.201 32.500 -0.030 0.000 0.714 60 K HN 0.543 nan 8.250 nan 0.000 0.443 61 E N -0.145 120.060 120.200 0.008 0.000 2.097 61 E HA -0.198 4.165 4.350 0.022 0.000 0.196 61 E C 1.799 178.315 176.600 -0.140 0.000 1.000 61 E CA 1.703 58.113 56.400 0.016 0.000 0.804 61 E CB 0.088 29.852 29.700 0.107 0.000 0.740 61 E HN 0.176 nan 8.360 nan 0.000 0.454 62 V N 0.757 120.540 119.914 -0.218 0.000 2.427 62 V HA -0.241 3.892 4.120 0.022 0.000 0.248 62 V C 2.298 178.239 176.094 -0.254 0.000 1.051 62 V CA 1.432 63.446 62.300 -0.477 0.000 1.048 62 V CB -0.389 31.271 31.823 -0.273 0.000 0.666 62 V HN 0.297 nan 8.190 nan 0.000 0.456 63 L N -0.451 120.724 121.223 -0.080 0.000 2.023 63 L HA -0.119 4.234 4.340 0.022 0.000 0.205 63 L C 2.572 179.535 176.870 0.155 0.000 1.073 63 L CA 1.581 56.458 54.840 0.062 0.000 0.745 63 L CB -0.680 41.409 42.059 0.050 0.000 0.900 63 L HN 0.286 nan 8.230 nan 0.000 0.435 64 E N -0.693 119.588 120.200 0.135 0.000 2.097 64 E HA -0.293 4.071 4.350 0.022 0.000 0.196 64 E C 2.022 178.650 176.600 0.047 0.000 1.000 64 E CA 1.787 58.265 56.400 0.130 0.000 0.804 64 E CB -0.192 29.581 29.700 0.122 0.000 0.740 64 E HN 0.454 nan 8.360 nan 0.000 0.454 65 Y N 0.835 121.066 120.300 -0.116 0.000 2.337 65 Y HA -0.021 4.542 4.550 0.022 0.000 0.293 65 Y C 1.704 177.547 175.900 -0.095 0.000 1.123 65 Y CA 1.068 59.105 58.100 -0.106 0.000 1.201 65 Y CB 0.409 38.754 38.460 -0.191 0.000 1.011 65 Y HN -0.032 nan 8.280 nan 0.000 0.545 66 N N -1.045 117.666 118.700 0.019 0.000 2.294 66 N HA 0.157 4.910 4.740 0.022 0.000 0.186 66 N C 0.983 176.539 175.510 0.077 0.000 1.107 66 N CA 0.823 53.897 53.050 0.040 0.000 0.884 66 N CB 0.610 39.070 38.487 -0.045 0.000 1.030 66 N HN 0.280 nan 8.380 nan 0.000 0.482 67 A N 0.184 123.057 122.820 0.089 0.000 2.390 67 A HA 0.325 4.659 4.320 0.022 0.000 0.232 67 A C 0.357 178.052 177.584 0.186 0.000 1.233 67 A CA -0.014 52.147 52.037 0.207 0.000 0.907 67 A CB 0.507 19.717 19.000 0.349 0.000 0.967 67 A HN -0.032 nan 8.150 nan 0.000 0.512 68 I N -0.691 119.880 120.570 0.002 0.000 2.493 68 I HA 0.562 4.746 4.170 0.022 0.000 0.298 68 I C 1.157 177.266 176.117 -0.013 0.000 0.998 68 I CA 0.661 61.968 61.300 0.013 0.000 1.137 68 I CB 1.111 38.992 38.000 -0.199 0.000 1.310 68 I HN 0.376 nan 8.210 nan 0.000 0.445 69 G N 3.906 112.708 108.800 0.004 0.000 2.192 69 G HA2 -0.128 3.845 3.960 0.022 0.000 0.193 69 G HA3 -0.128 3.845 3.960 0.022 0.000 0.193 69 G C 0.424 175.196 174.900 -0.213 0.000 0.999 69 G CA -0.190 44.857 45.100 -0.088 0.000 0.659 69 G HN 0.972 nan 8.290 nan 0.000 0.503 70 G N -0.410 108.118 108.800 -0.453 0.000 2.510 70 G HA2 0.550 4.524 3.960 0.022 0.000 0.280 70 G HA3 0.550 4.524 3.960 0.022 0.000 0.280 70 G C 0.791 175.256 174.900 -0.724 0.000 1.386 70 G CA 0.223 45.024 45.100 -0.498 0.000 1.047 70 G HN 0.242 nan 8.290 nan 0.000 0.527 71 K N -1.492 118.635 120.400 -0.455 0.000 2.356 71 K HA 0.131 4.464 4.320 0.022 0.000 0.195 71 K C -0.255 176.253 176.600 -0.153 0.000 1.037 71 K CA 0.096 56.234 56.287 -0.247 0.000 1.014 71 K CB 0.144 32.601 32.500 -0.072 0.000 0.815 71 K HN 0.530 nan 8.250 nan 0.000 0.507 72 Y N -0.718 119.579 120.300 -0.005 0.000 4.569 72 Y HA -0.289 4.274 4.550 0.022 0.000 0.237 72 Y C 0.908 176.699 175.900 -0.181 0.000 1.090 72 Y CA -0.017 58.050 58.100 -0.055 0.000 2.052 72 Y CB -2.628 35.859 38.460 0.045 0.000 1.621 72 Y HN 0.154 nan 8.280 nan 0.000 0.682 73 N N 0.610 119.264 118.700 -0.077 0.000 2.166 73 N HA -0.102 4.652 4.740 0.022 0.000 0.186 73 N C 1.775 177.134 175.510 -0.252 0.000 1.019 73 N CA 1.794 54.754 53.050 -0.150 0.000 0.856 73 N CB -0.192 38.215 38.487 -0.134 0.000 0.993 73 N HN 0.597 nan 8.380 nan 0.000 0.426 74 R N -0.265 120.079 120.500 -0.260 0.000 2.073 74 R HA 0.056 4.409 4.340 0.022 0.000 0.229 74 R C 2.295 178.442 176.300 -0.256 0.000 1.120 74 R CA 1.217 57.136 56.100 -0.302 0.000 0.967 74 R CB -0.486 29.653 30.300 -0.268 0.000 0.862 74 R HN 0.205 nan 8.270 nan 0.000 0.436 75 G N 0.799 109.450 108.800 -0.247 0.000 2.403 75 G HA2 -0.184 3.789 3.960 0.022 0.000 0.216 75 G HA3 -0.184 3.789 3.960 0.022 0.000 0.216 75 G C 1.408 175.816 174.900 -0.820 0.000 1.154 75 G CA 0.266 45.149 45.100 -0.361 0.000 0.784 75 G HN 0.103 nan 8.290 nan 0.000 0.538 76 L N 0.572 121.255 121.223 -0.900 0.000 2.141 76 L HA -0.062 4.291 4.340 0.022 0.000 0.209 76 L C 3.148 179.764 176.870 -0.425 0.000 1.094 76 L CA 1.300 55.695 54.840 -0.742 0.000 0.763 76 L CB -0.554 41.221 42.059 -0.473 0.000 0.908 76 L HN 0.159 nan 8.230 nan 0.000 0.437 77 T N -0.580 113.771 114.554 -0.338 0.000 2.737 77 T HA -0.185 4.178 4.350 0.022 0.000 0.269 77 T C 1.973 176.527 174.700 -0.243 0.000 1.040 77 T CA 1.427 63.372 62.100 -0.259 0.000 1.142 77 T CB -0.234 68.483 68.868 -0.252 0.000 0.861 77 T HN 0.088 nan 8.240 nan 0.000 0.456 78 V N 0.996 120.761 119.914 -0.250 0.000 2.343 78 V HA -0.145 3.988 4.120 0.022 0.000 0.247 78 V C 2.626 178.599 176.094 -0.201 0.000 1.051 78 V CA 1.380 63.565 62.300 -0.192 0.000 1.036 78 V CB -0.667 31.072 31.823 -0.140 0.000 0.654 78 V HN 0.332 nan 8.190 nan 0.000 0.451 79 V N -0.606 119.131 119.914 -0.295 0.000 2.323 79 V HA -0.171 3.962 4.120 0.022 0.000 0.244 79 V C 2.406 178.364 176.094 -0.227 0.000 1.041 79 V CA 1.613 63.701 62.300 -0.354 0.000 1.025 79 V CB -0.251 31.237 31.823 -0.558 0.000 0.656 79 V HN 0.380 nan 8.190 nan 0.000 0.451 80 V N 0.523 120.306 119.914 -0.218 0.000 2.287 80 V HA -0.282 3.851 4.120 0.022 0.000 0.248 80 V C 2.732 178.736 176.094 -0.150 0.000 1.053 80 V CA 2.232 64.433 62.300 -0.165 0.000 1.027 80 V CB -1.120 30.610 31.823 -0.155 0.000 0.646 80 V HN 0.560 nan 8.190 nan 0.000 0.447 81 A N -0.852 121.871 122.820 -0.162 0.000 1.972 81 A HA -0.222 4.111 4.320 0.022 0.000 0.219 81 A C 2.091 179.595 177.584 -0.134 0.000 1.169 81 A CA 1.863 53.794 52.037 -0.178 0.000 0.635 81 A CB -0.689 18.185 19.000 -0.211 0.000 0.810 81 A HN 0.534 nan 8.150 nan 0.000 0.446 82 F N 0.992 120.802 119.950 -0.234 0.000 2.102 82 F HA -0.173 4.365 4.527 0.019 0.000 0.298 82 F C 2.405 178.092 175.800 -0.188 0.000 1.105 82 F CA 1.901 59.772 58.000 -0.216 0.000 1.239 82 F CB -0.192 38.661 39.000 -0.246 0.000 0.991 82 F HN 0.125 nan 8.300 nan 0.000 0.474 83 R N 0.204 120.608 120.500 -0.159 0.000 2.120 83 R HA -0.137 4.217 4.340 0.022 0.000 0.234 83 R C 1.954 178.115 176.300 -0.231 0.000 1.123 83 R CA 1.672 57.645 56.100 -0.212 0.000 0.975 83 R CB -0.570 29.663 30.300 -0.112 0.000 0.866 83 R HN 0.469 nan 8.270 nan 0.000 0.446 84 E N 0.364 120.439 120.200 -0.208 0.000 2.230 84 E HA -0.012 4.352 4.350 0.022 0.000 0.192 84 E C 1.764 178.241 176.600 -0.204 0.000 0.987 84 E CA 0.542 56.832 56.400 -0.184 0.000 0.841 84 E CB 0.227 29.826 29.700 -0.168 0.000 0.783 84 E HN 0.274 nan 8.360 nan 0.000 0.481 85 L N 0.325 121.394 121.223 -0.256 0.000 2.463 85 L HA 0.122 4.475 4.340 0.022 0.000 0.219 85 L C 0.423 177.128 176.870 -0.274 0.000 1.088 85 L CA -0.026 54.671 54.840 -0.239 0.000 0.849 85 L CB 0.673 42.595 42.059 -0.228 0.000 1.012 85 L HN -0.119 nan 8.230 nan 0.000 0.468 86 V N 0.781 120.445 119.914 -0.418 0.000 2.481 86 V HA 0.344 4.477 4.120 0.022 0.000 0.286 86 V C 0.599 176.521 176.094 -0.287 0.000 1.042 86 V CA -0.709 61.334 62.300 -0.428 0.000 0.928 86 V CB 1.155 32.476 31.823 -0.837 0.000 0.986 86 V HN 0.296 nan 8.190 nan 0.000 0.462 87 E N 5.732 125.824 120.200 -0.180 0.000 2.417 87 E HA 0.133 4.497 4.350 0.022 0.000 0.261 87 E C -1.957 174.576 176.600 -0.111 0.000 1.000 87 E CA -1.163 55.167 56.400 -0.117 0.000 0.919 87 E CB -0.212 29.445 29.700 -0.071 0.000 0.955 87 E HN 0.712 nan 8.360 nan 0.000 0.455 88 P HA -0.241 nan 4.420 nan 0.000 0.218 88 P C 1.402 178.682 177.300 -0.034 0.000 1.146 88 P CA 1.606 64.666 63.100 -0.067 0.000 0.813 88 P CB 0.116 31.787 31.700 -0.049 0.000 0.778 89 R N -0.977 119.507 120.500 -0.027 0.000 2.280 89 R HA 0.034 4.387 4.340 0.022 0.000 0.207 89 R C 1.464 177.766 176.300 0.004 0.000 1.043 89 R CA 0.877 56.974 56.100 -0.006 0.000 1.006 89 R CB -0.479 29.819 30.300 -0.005 0.000 0.885 89 R HN -0.068 nan 8.270 nan 0.000 0.467 90 K N 0.500 120.895 120.400 -0.009 0.000 2.374 90 K HA 0.151 4.484 4.320 0.022 0.000 0.196 90 K C 0.211 176.837 176.600 0.042 0.000 1.023 90 K CA 0.296 56.591 56.287 0.015 0.000 1.103 90 K CB 0.607 33.106 32.500 -0.002 0.000 0.848 90 K HN 0.476 nan 8.250 nan 0.000 0.528 91 Q N 2.314 122.127 119.800 0.022 0.000 3.207 91 Q HA 0.063 4.416 4.340 0.022 0.000 0.335 91 Q C -0.443 175.618 176.000 0.102 0.000 1.374 91 Q CA -0.341 55.511 55.803 0.080 0.000 1.023 91 Q CB -0.053 28.697 28.738 0.021 0.000 1.576 91 Q HN 0.503 nan 8.270 nan 0.000 0.515 92 D N -0.688 119.777 120.400 0.109 0.000 2.414 92 D HA 0.067 4.720 4.640 0.022 0.000 0.251 92 D C 0.985 177.356 176.300 0.118 0.000 1.252 92 D CA -0.062 53.998 54.000 0.099 0.000 0.999 92 D CB 0.695 41.546 40.800 0.085 0.000 1.093 92 D HN 0.107 nan 8.370 nan 0.000 0.515 93 A N 0.339 123.225 122.820 0.111 0.000 1.892 93 A HA -0.243 4.090 4.320 0.022 0.000 0.218 93 A C 1.709 179.380 177.584 0.145 0.000 1.188 93 A CA 2.078 54.193 52.037 0.130 0.000 0.631 93 A CB -0.716 18.353 19.000 0.114 0.000 0.822 93 A HN 0.623 nan 8.150 nan 0.000 0.447 94 D N -0.377 120.101 120.400 0.130 0.000 2.183 94 D HA -0.087 4.566 4.640 0.022 0.000 0.203 94 D C 2.441 178.823 176.300 0.137 0.000 0.969 94 D CA 1.607 55.692 54.000 0.141 0.000 0.842 94 D CB -0.354 40.516 40.800 0.116 0.000 0.957 94 D HN 0.603 nan 8.370 nan 0.000 0.484 95 S N 0.133 115.914 115.700 0.135 0.000 2.428 95 S HA -0.075 4.409 4.470 0.022 0.000 0.230 95 S C 2.005 176.586 174.600 -0.032 0.000 1.014 95 S CA 0.237 58.519 58.200 0.137 0.000 0.957 95 S CB -0.363 62.997 63.200 0.266 0.000 0.784 95 S HN 0.101 nan 8.310 nan 0.000 0.499 96 L N 1.574 122.811 121.223 0.024 0.000 2.056 96 L HA 0.039 4.392 4.340 0.022 0.000 0.207 96 L C 2.939 179.707 176.870 -0.169 0.000 1.078 96 L CA 1.809 56.569 54.840 -0.133 0.000 0.749 96 L CB -0.725 41.356 42.059 0.038 0.000 0.901 96 L HN 0.415 nan 8.230 nan 0.000 0.433 97 Q N -0.722 119.140 119.800 0.103 0.000 2.096 97 Q HA -0.256 4.097 4.340 0.022 0.000 0.204 97 Q C 2.327 178.333 176.000 0.010 0.000 0.982 97 Q CA 1.819 57.733 55.803 0.185 0.000 0.850 97 Q CB -0.038 28.872 28.738 0.286 0.000 0.901 97 Q HN 0.435 nan 8.270 nan 0.000 0.422 98 R N -0.450 120.047 120.500 -0.006 0.000 2.096 98 R HA -0.111 4.243 4.340 0.022 0.000 0.235 98 R C 2.267 178.436 176.300 -0.219 0.000 1.127 98 R CA 1.023 57.102 56.100 -0.036 0.000 0.968 98 R CB -0.296 30.060 30.300 0.093 0.000 0.861 98 R HN 0.287 nan 8.270 nan 0.000 0.440 99 A N 0.373 122.891 122.820 -0.504 0.000 1.898 99 A HA -0.153 4.180 4.320 0.022 0.000 0.216 99 A C 1.769 179.148 177.584 -0.341 0.000 1.181 99 A CA 0.918 52.540 52.037 -0.692 0.000 0.620 99 A CB -0.812 17.397 19.000 -1.318 0.000 0.819 99 A HN 0.438 nan 8.150 nan 0.000 0.442 100 W N 0.218 121.381 121.300 -0.227 0.000 2.358 100 W HA -0.125 4.548 4.660 0.022 0.000 0.303 100 W C 2.599 179.143 176.519 0.042 0.000 1.208 100 W CA 1.423 58.708 57.345 -0.100 0.000 1.274 100 W CB -0.614 28.545 29.460 -0.501 0.000 1.138 100 W HN 0.228 nan 8.180 nan 0.000 0.515 101 T N 0.287 114.918 114.554 0.129 0.000 2.737 101 T HA -0.188 4.176 4.350 0.022 0.000 0.265 101 T C 1.826 176.596 174.700 0.116 0.000 1.038 101 T CA 1.636 63.770 62.100 0.057 0.000 1.144 101 T CB -0.773 67.846 68.868 -0.415 0.000 0.866 101 T HN -0.113 nan 8.240 nan 0.000 0.434 102 V N 1.483 121.432 119.914 0.057 0.000 2.407 102 V HA -0.116 4.017 4.120 0.022 0.000 0.248 102 V C 2.830 179.048 176.094 0.207 0.000 1.055 102 V CA 1.940 64.308 62.300 0.114 0.000 1.049 102 V CB -1.327 30.547 31.823 0.084 0.000 0.662 102 V HN 0.610 nan 8.190 nan 0.000 0.455 103 G N -1.477 107.434 108.800 0.185 0.000 2.418 103 G HA2 -0.268 3.705 3.960 0.022 0.000 0.217 103 G HA3 -0.268 3.705 3.960 0.022 0.000 0.217 103 G C 1.372 176.478 174.900 0.344 0.000 1.158 103 G CA 0.590 45.811 45.100 0.201 0.000 0.771 103 G HN 0.584 nan 8.290 nan 0.000 0.545 104 W N 0.234 121.790 121.300 0.428 0.000 2.363 104 W HA -0.084 4.588 4.660 0.020 0.000 0.296 104 W C 2.793 179.432 176.519 0.200 0.000 1.212 104 W CA 0.571 58.075 57.345 0.264 0.000 1.260 104 W CB -0.401 29.109 29.460 0.083 0.000 1.131 104 W HN 0.182 nan 8.180 nan 0.000 0.530 105 C N -0.985 118.522 119.300 0.346 0.000 2.413 105 C HA -0.194 4.279 4.460 0.022 0.000 0.277 105 C C 2.592 177.812 174.990 0.383 0.000 1.265 105 C CA 0.960 60.082 59.018 0.175 0.000 1.752 105 C CB -1.363 26.275 27.740 -0.170 0.000 1.998 105 C HN 0.168 nan 8.230 nan 0.000 0.489 106 V N 0.604 120.796 119.914 0.463 0.000 2.548 106 V HA -0.133 4.000 4.120 0.022 0.000 0.249 106 V C 2.506 178.816 176.094 0.359 0.000 1.055 106 V CA 1.694 64.251 62.300 0.428 0.000 1.065 106 V CB -0.571 31.383 31.823 0.218 0.000 0.681 106 V HN 0.530 nan 8.190 nan 0.000 0.462 107 E N 0.083 120.492 120.200 0.349 0.000 2.107 107 E HA -0.068 4.295 4.350 0.022 0.000 0.191 107 E C 2.243 179.091 176.600 0.413 0.000 0.982 107 E CA 0.836 57.455 56.400 0.365 0.000 0.809 107 E CB -0.152 29.775 29.700 0.378 0.000 0.756 107 E HN 0.502 nan 8.360 nan 0.000 0.459 108 L N 0.463 121.937 121.223 0.419 0.000 2.083 108 L HA -0.186 4.168 4.340 0.022 0.000 0.209 108 L C 2.566 179.618 176.870 0.304 0.000 1.083 108 L CA 0.542 55.572 54.840 0.316 0.000 0.752 108 L CB -0.383 41.803 42.059 0.212 0.000 0.899 108 L HN 0.134 nan 8.230 nan 0.000 0.433 109 L N 0.130 121.568 121.223 0.358 0.000 2.056 109 L HA -0.232 4.121 4.340 0.022 0.000 0.207 109 L C 2.614 179.780 176.870 0.493 0.000 1.078 109 L CA 1.812 56.918 54.840 0.443 0.000 0.749 109 L CB -0.473 41.909 42.059 0.538 0.000 0.901 109 L HN 0.277 nan 8.230 nan 0.000 0.433 110 Q N -0.319 119.754 119.800 0.454 0.000 2.079 110 Q HA -0.142 4.211 4.340 0.022 0.000 0.200 110 Q C 2.099 178.295 176.000 0.328 0.000 0.974 110 Q CA 2.090 58.156 55.803 0.438 0.000 0.840 110 Q CB -0.442 28.572 28.738 0.460 0.000 0.898 110 Q HN 0.503 nan 8.270 nan 0.000 0.430 111 A N 0.066 123.065 122.820 0.299 0.000 1.933 111 A HA -0.130 4.204 4.320 0.022 0.000 0.218 111 A C 1.954 179.666 177.584 0.213 0.000 1.175 111 A CA 1.346 53.525 52.037 0.236 0.000 0.628 111 A CB -1.047 18.090 19.000 0.228 0.000 0.814 111 A HN 0.658 nan 8.150 nan 0.000 0.444 112 F N -0.243 119.736 119.950 0.049 0.000 2.075 112 F HA -0.137 4.405 4.527 0.024 0.000 0.297 112 F C 1.873 177.600 175.800 -0.121 0.000 1.113 112 F CA 1.656 59.603 58.000 -0.088 0.000 1.218 112 F CB -0.708 38.171 39.000 -0.201 0.000 0.984 112 F HN 0.192 nan 8.300 nan 0.000 0.472 113 F N 0.345 120.113 119.950 -0.304 0.000 2.216 113 F HA -0.154 4.385 4.527 0.021 0.000 0.300 113 F C 2.246 177.928 175.800 -0.196 0.000 1.085 113 F CA 1.063 58.802 58.000 -0.436 0.000 1.326 113 F CB -0.375 38.386 39.000 -0.398 0.000 1.027 113 F HN 0.022 nan 8.300 nan 0.000 0.497 114 L N -1.151 120.141 121.223 0.115 0.000 2.095 114 L HA -0.140 4.213 4.340 0.022 0.000 0.204 114 L C 2.378 179.312 176.870 0.106 0.000 1.080 114 L CA 0.464 55.382 54.840 0.129 0.000 0.759 114 L CB -0.739 41.419 42.059 0.164 0.000 0.914 114 L HN -0.072 nan 8.230 nan 0.000 0.439 115 V N 0.550 120.529 119.914 0.107 0.000 2.324 115 V HA -0.358 3.775 4.120 0.022 0.000 0.250 115 V C 2.686 178.814 176.094 0.056 0.000 1.060 115 V CA 2.176 64.561 62.300 0.142 0.000 1.042 115 V CB -0.812 31.109 31.823 0.163 0.000 0.650 115 V HN 0.514 nan 8.190 nan 0.000 0.450 116 A N -0.515 122.280 122.820 -0.040 0.000 1.903 116 A HA -0.179 4.154 4.320 0.022 0.000 0.213 116 A C 2.011 179.547 177.584 -0.080 0.000 1.185 116 A CA 1.484 53.465 52.037 -0.093 0.000 0.628 116 A CB -0.583 18.299 19.000 -0.196 0.000 0.830 116 A HN 0.581 nan 8.150 nan 0.000 0.446 117 D N -0.115 120.266 120.400 -0.031 0.000 2.182 117 D HA -0.161 4.493 4.640 0.022 0.000 0.201 117 D C 1.021 177.317 176.300 -0.007 0.000 0.986 117 D CA 1.420 55.421 54.000 0.001 0.000 0.847 117 D CB -0.013 40.817 40.800 0.049 0.000 0.942 117 D HN 0.333 nan 8.370 nan 0.000 0.467 118 D N -0.586 119.819 120.400 0.008 0.000 2.277 118 D HA -0.023 4.630 4.640 0.022 0.000 0.208 118 D C 2.052 178.227 176.300 -0.207 0.000 0.962 118 D CA 0.324 54.353 54.000 0.048 0.000 0.865 118 D CB 0.062 41.001 40.800 0.232 0.000 0.939 118 D HN 0.403 nan 8.370 nan 0.000 0.510 119 I N 0.224 120.504 120.570 -0.483 0.000 2.233 119 I HA -0.184 3.999 4.170 0.022 0.000 0.243 119 I C 2.328 178.228 176.117 -0.363 0.000 1.093 119 I CA 0.838 61.642 61.300 -0.827 0.000 1.380 119 I CB -0.107 37.551 38.000 -0.569 0.000 1.067 119 I HN -0.082 nan 8.210 nan 0.000 0.413 120 M N -0.229 119.259 119.600 -0.186 0.000 2.419 120 M HA -0.116 4.378 4.480 0.022 0.000 0.264 120 M C 0.808 177.084 176.300 -0.041 0.000 1.082 120 M CA 1.233 56.481 55.300 -0.087 0.000 1.119 120 M CB -0.239 32.330 32.600 -0.051 0.000 1.398 120 M HN 0.107 nan 8.290 nan 0.000 0.453 121 D N -0.082 120.300 120.400 -0.030 0.000 2.349 121 D HA 0.093 4.746 4.640 0.022 0.000 0.214 121 D C 0.109 176.428 176.300 0.031 0.000 1.063 121 D CA 0.302 54.308 54.000 0.009 0.000 0.847 121 D CB 0.289 41.104 40.800 0.024 0.000 0.933 121 D HN 0.027 nan 8.370 nan 0.000 0.513 122 S N -0.142 115.582 115.700 0.040 0.000 3.711 122 S HA -0.161 4.322 4.470 0.022 0.000 0.374 122 S C 0.275 174.976 174.600 0.169 0.000 0.969 122 S CA 0.163 58.442 58.200 0.132 0.000 1.198 122 S CB -1.465 61.782 63.200 0.079 0.000 0.903 122 S HN 0.137 nan 8.310 nan 0.000 0.493 123 S N -0.118 115.717 115.700 0.226 0.000 2.646 123 S HA 0.596 5.080 4.470 0.022 0.000 0.276 123 S C 1.444 176.151 174.600 0.177 0.000 1.222 123 S CA -0.776 57.526 58.200 0.170 0.000 1.014 123 S CB 1.102 64.394 63.200 0.154 0.000 0.991 123 S HN 0.429 nan 8.310 nan 0.000 0.533 124 L N 0.755 122.031 121.223 0.087 0.000 2.362 124 L HA 0.199 4.552 4.340 0.022 0.000 0.204 124 L C 0.985 177.878 176.870 0.038 0.000 1.060 124 L CA 0.365 55.223 54.840 0.030 0.000 0.827 124 L CB 0.010 42.073 42.059 0.007 0.000 1.027 124 L HN 0.711 nan 8.230 nan 0.000 0.474 125 T N -1.769 112.821 114.554 0.060 0.000 2.906 125 T HA 0.696 5.059 4.350 0.022 0.000 0.295 125 T C -0.796 173.955 174.700 0.086 0.000 1.075 125 T CA -0.768 61.373 62.100 0.068 0.000 1.005 125 T CB 2.958 71.849 68.868 0.038 0.000 1.136 125 T HN 0.005 nan 8.240 nan 0.000 0.498 126 R N 0.573 121.128 120.500 0.092 0.000 2.522 126 R HA 0.576 4.929 4.340 0.022 0.000 0.283 126 R C -0.477 175.847 176.300 0.041 0.000 1.074 126 R CA -0.508 55.643 56.100 0.085 0.000 0.925 126 R CB 0.647 31.032 30.300 0.141 0.000 1.205 126 R HN 0.832 nan 8.270 nan 0.000 0.436 127 R N 3.355 123.864 120.500 0.016 0.000 3.416 127 R HA -0.197 4.156 4.340 0.022 0.000 0.263 127 R C 0.522 176.805 176.300 -0.029 0.000 1.053 127 R CA 1.100 57.188 56.100 -0.020 0.000 0.705 127 R CB -1.839 28.433 30.300 -0.045 0.000 1.124 127 R HN 1.270 nan 8.270 nan 0.000 0.444 128 G N -0.407 108.387 108.800 -0.009 0.000 2.153 128 G HA2 -0.371 3.602 3.960 0.022 0.000 0.252 128 G HA3 -0.371 3.602 3.960 0.022 0.000 0.252 128 G C -0.058 174.838 174.900 -0.007 0.000 0.994 128 G CA 0.914 46.009 45.100 -0.008 0.000 0.698 128 G HN 0.709 nan 8.290 nan 0.000 0.521 129 Q N -0.828 118.974 119.800 0.004 0.000 2.565 129 Q HA 0.704 5.057 4.340 0.022 0.000 0.294 129 Q C 0.493 176.557 176.000 0.106 0.000 1.005 129 Q CA -1.205 54.619 55.803 0.036 0.000 0.771 129 Q CB 1.397 30.117 28.738 -0.031 0.000 1.486 129 Q HN 0.910 nan 8.270 nan 0.000 0.422 130 I N -1.019 119.643 120.570 0.153 0.000 2.710 130 I HA 0.197 4.380 4.170 0.022 0.000 0.286 130 I C -0.045 176.216 176.117 0.241 0.000 1.181 130 I CA -0.868 60.512 61.300 0.133 0.000 1.430 130 I CB 0.332 38.365 38.000 0.055 0.000 1.367 130 I HN 0.619 nan 8.210 nan 0.000 0.577 131 C N 6.542 125.942 119.300 0.166 0.000 2.550 131 C HA -0.146 4.328 4.460 0.022 0.000 0.406 131 C C 1.730 176.880 174.990 0.267 0.000 1.366 131 C CA -0.097 59.082 59.018 0.269 0.000 1.712 131 C CB -0.414 27.484 27.740 0.264 0.000 2.613 131 C HN 1.106 nan 8.230 nan 0.000 0.608 132 W N 2.824 124.258 121.300 0.222 0.000 2.325 132 W HA -0.219 4.455 4.660 0.023 0.000 0.299 132 W C 1.965 178.482 176.519 -0.003 0.000 1.215 132 W CA 2.135 59.484 57.345 0.007 0.000 1.244 132 W CB -0.367 29.138 29.460 0.075 0.000 1.140 132 W HN 1.015 nan 8.180 nan 0.000 0.523 133 Y N 0.501 120.757 120.300 -0.072 0.000 2.509 133 Y HA -0.005 4.558 4.550 0.022 0.000 0.293 133 Y C 2.171 177.965 175.900 -0.177 0.000 1.133 133 Y CA 1.030 59.017 58.100 -0.189 0.000 1.283 133 Y CB -1.069 37.366 38.460 -0.041 0.000 1.001 133 Y HN -0.087 nan 8.280 nan 0.000 0.555 134 Q N 1.078 120.412 119.800 -0.778 0.000 2.432 134 Q HA 0.027 4.380 4.340 0.022 0.000 0.205 134 Q C 0.151 175.939 176.000 -0.353 0.000 0.945 134 Q CA 0.407 55.861 55.803 -0.583 0.000 0.924 134 Q CB 0.040 28.473 28.738 -0.508 0.000 1.016 134 Q HN 0.410 nan 8.270 nan 0.000 0.503 135 K N 2.927 123.097 120.400 -0.382 0.000 2.447 135 K HA 0.085 4.418 4.320 0.022 0.000 0.281 135 K C -2.256 174.150 176.600 -0.324 0.000 1.031 135 K CA -1.272 54.798 56.287 -0.361 0.000 1.019 135 K CB 0.006 32.163 32.500 -0.572 0.000 0.918 135 K HN 0.038 nan 8.250 nan 0.000 0.476 136 P HA -0.056 nan 4.420 nan 0.000 0.265 136 P C 0.658 177.836 177.300 -0.203 0.000 1.193 136 P CA 0.531 63.525 63.100 -0.176 0.000 0.765 136 P CB 0.465 32.096 31.700 -0.116 0.000 0.823 137 G N 1.182 109.874 108.800 -0.181 0.000 2.175 137 G HA2 -0.236 3.738 3.960 0.022 0.000 0.244 137 G HA3 -0.236 3.738 3.960 0.022 0.000 0.244 137 G C 0.472 175.238 174.900 -0.224 0.000 0.982 137 G CA 0.153 45.154 45.100 -0.165 0.000 0.641 137 G HN 0.414 nan 8.290 nan 0.000 0.527 138 V N 0.043 119.760 119.914 -0.329 0.000 2.988 138 V HA 0.659 4.792 4.120 0.022 0.000 0.223 138 V C 2.622 178.581 176.094 -0.225 0.000 1.144 138 V CA 2.023 64.079 62.300 -0.407 0.000 1.242 138 V CB -0.690 30.586 31.823 -0.911 0.000 1.073 138 V HN 1.945 nan 8.190 nan 0.000 0.508 139 G N 0.500 109.183 108.800 -0.194 0.000 2.611 139 G HA2 -0.327 3.646 3.960 0.022 0.000 0.301 139 G HA3 -0.327 3.646 3.960 0.022 0.000 0.301 139 G C 0.731 175.649 174.900 0.030 0.000 1.233 139 G CA 0.732 45.811 45.100 -0.034 0.000 0.993 139 G HN 0.391 nan 8.290 nan 0.000 0.553 140 L N 1.274 122.515 121.223 0.030 0.000 2.492 140 L HA 0.071 4.424 4.340 0.022 0.000 0.223 140 L C 2.302 179.193 176.870 0.035 0.000 1.132 140 L CA 1.047 55.909 54.840 0.036 0.000 0.850 140 L CB -0.458 41.615 42.059 0.024 0.000 0.966 140 L HN 0.447 nan 8.230 nan 0.000 0.454 141 D N 0.985 121.399 120.400 0.023 0.000 2.271 141 D HA -0.207 4.446 4.640 0.022 0.000 0.207 141 D C 2.189 178.554 176.300 0.108 0.000 0.983 141 D CA 1.237 55.264 54.000 0.046 0.000 0.878 141 D CB 0.040 40.851 40.800 0.019 0.000 0.920 141 D HN 0.292 nan 8.370 nan 0.000 0.479 142 A N 0.350 123.239 122.820 0.114 0.000 2.084 142 A HA -0.199 4.134 4.320 0.022 0.000 0.221 142 A C 2.229 179.941 177.584 0.213 0.000 1.161 142 A CA 0.885 53.080 52.037 0.262 0.000 0.653 142 A CB -0.705 18.456 19.000 0.269 0.000 0.802 142 A HN 0.283 nan 8.150 nan 0.000 0.457 143 I N -0.533 120.111 120.570 0.123 0.000 2.226 143 I HA -0.247 3.937 4.170 0.022 0.000 0.245 143 I C 2.395 178.583 176.117 0.118 0.000 1.100 143 I CA 1.631 62.988 61.300 0.096 0.000 1.374 143 I CB -0.400 37.635 38.000 0.057 0.000 1.057 143 I HN 0.381 nan 8.210 nan 0.000 0.413 144 N N 0.923 119.690 118.700 0.112 0.000 2.188 144 N HA -0.197 4.556 4.740 0.022 0.000 0.184 144 N C 1.473 177.060 175.510 0.129 0.000 1.018 144 N CA 1.435 54.547 53.050 0.103 0.000 0.858 144 N CB -0.090 38.449 38.487 0.086 0.000 0.989 144 N HN 0.210 nan 8.380 nan 0.000 0.426 145 D N -0.271 120.237 120.400 0.180 0.000 2.144 145 D HA -0.045 4.608 4.640 0.022 0.000 0.200 145 D C 1.694 178.084 176.300 0.151 0.000 0.978 145 D CA 1.069 55.182 54.000 0.188 0.000 0.833 145 D CB -0.324 40.685 40.800 0.347 0.000 0.961 145 D HN 0.398 nan 8.370 nan 0.000 0.470 146 A N 1.317 124.252 122.820 0.193 0.000 1.898 146 A HA -0.179 4.154 4.320 0.022 0.000 0.216 146 A C 1.991 179.763 177.584 0.313 0.000 1.181 146 A CA 1.176 53.363 52.037 0.250 0.000 0.620 146 A CB -0.376 18.753 19.000 0.215 0.000 0.819 146 A HN 0.108 nan 8.150 nan 0.000 0.442 147 N N 0.266 119.091 118.700 0.209 0.000 2.120 147 N HA -0.103 4.650 4.740 0.022 0.000 0.188 147 N C 1.648 177.141 175.510 -0.028 0.000 1.024 147 N CA 1.217 54.312 53.050 0.074 0.000 0.852 147 N CB -0.533 37.998 38.487 0.074 0.000 1.003 147 N HN 0.496 nan 8.380 nan 0.000 0.424 148 L N 0.725 121.961 121.223 0.023 0.000 2.079 148 L HA -0.132 4.222 4.340 0.022 0.000 0.210 148 L C 2.183 179.043 176.870 -0.016 0.000 1.081 148 L CA 0.790 55.632 54.840 0.003 0.000 0.752 148 L CB -0.328 41.746 42.059 0.025 0.000 0.896 148 L HN 0.150 nan 8.230 nan 0.000 0.433 149 L N -0.719 120.509 121.223 0.008 0.000 2.046 149 L HA -0.239 4.114 4.340 0.022 0.000 0.208 149 L C 2.584 179.411 176.870 -0.071 0.000 1.077 149 L CA 1.293 56.141 54.840 0.013 0.000 0.747 149 L CB -0.532 41.588 42.059 0.102 0.000 0.896 149 L HN 0.327 nan 8.230 nan 0.000 0.432 150 E N 0.475 120.518 120.200 -0.261 0.000 2.058 150 E HA -0.281 4.083 4.350 0.022 0.000 0.194 150 E C 2.223 178.735 176.600 -0.148 0.000 0.997 150 E CA 1.358 57.470 56.400 -0.480 0.000 0.801 150 E CB -0.023 28.974 29.700 -1.171 0.000 0.746 150 E HN 0.463 nan 8.360 nan 0.000 0.450 151 A N 0.485 123.255 122.820 -0.084 0.000 1.940 151 A HA -0.223 4.111 4.320 0.022 0.000 0.219 151 A C 2.455 180.061 177.584 0.037 0.000 1.176 151 A CA 1.533 53.594 52.037 0.039 0.000 0.631 151 A CB -0.939 18.062 19.000 0.002 0.000 0.814 151 A HN 0.526 nan 8.150 nan 0.000 0.446 152 C N -0.684 118.597 119.300 -0.032 0.000 2.422 152 C HA -0.061 4.412 4.460 0.022 0.000 0.279 152 C C 2.499 177.421 174.990 -0.114 0.000 1.305 152 C CA 0.708 59.697 59.018 -0.048 0.000 1.757 152 C CB -1.420 26.293 27.740 -0.046 0.000 1.962 152 C HN 0.635 nan 8.230 nan 0.000 0.499 153 I N -0.119 120.308 120.570 -0.238 0.000 2.118 153 I HA -0.293 3.890 4.170 0.022 0.000 0.241 153 I C 2.179 177.959 176.117 -0.561 0.000 1.070 153 I CA 2.107 63.100 61.300 -0.512 0.000 1.327 153 I CB -0.528 36.949 38.000 -0.872 0.000 1.034 153 I HN 0.367 nan 8.210 nan 0.000 0.405 154 Y N 0.257 120.491 120.300 -0.110 0.000 2.395 154 Y HA -0.030 4.531 4.550 0.019 0.000 0.293 154 Y C 2.630 178.533 175.900 0.006 0.000 1.123 154 Y CA 0.525 58.587 58.100 -0.062 0.000 1.227 154 Y CB -0.347 38.077 38.460 -0.060 0.000 1.012 154 Y HN -0.001 nan 8.280 nan 0.000 0.552 155 R N -0.016 120.539 120.500 0.090 0.000 2.092 155 R HA -0.094 4.260 4.340 0.022 0.000 0.231 155 R C 1.963 178.312 176.300 0.081 0.000 1.119 155 R CA 1.211 57.356 56.100 0.076 0.000 0.970 155 R CB -0.425 29.898 30.300 0.039 0.000 0.864 155 R HN 0.377 nan 8.270 nan 0.000 0.440 156 L N 0.444 121.698 121.223 0.051 0.000 2.109 156 L HA -0.111 4.242 4.340 0.022 0.000 0.207 156 L C 2.299 179.280 176.870 0.185 0.000 1.086 156 L CA 0.878 55.795 54.840 0.127 0.000 0.760 156 L CB -0.280 41.795 42.059 0.027 0.000 0.910 156 L HN 0.166 nan 8.230 nan 0.000 0.437 157 L N -0.174 121.109 121.223 0.100 0.000 2.056 157 L HA -0.233 4.120 4.340 0.022 0.000 0.207 157 L C 2.656 179.705 176.870 0.297 0.000 1.078 157 L CA 1.356 56.320 54.840 0.206 0.000 0.749 157 L CB -0.443 41.712 42.059 0.161 0.000 0.901 157 L HN 0.218 nan 8.230 nan 0.000 0.433 158 K N 0.486 121.047 120.400 0.269 0.000 2.057 158 K HA -0.160 4.173 4.320 0.022 0.000 0.207 158 K C 2.125 178.722 176.600 -0.004 0.000 1.049 158 K CA 1.201 57.558 56.287 0.116 0.000 0.931 158 K CB -0.044 32.544 32.500 0.147 0.000 0.714 158 K HN 0.189 nan 8.250 nan 0.000 0.440 159 L N -0.535 120.718 121.223 0.051 0.000 2.201 159 L HA -0.155 4.198 4.340 0.022 0.000 0.212 159 L C 1.533 178.296 176.870 -0.177 0.000 1.105 159 L CA 1.133 55.929 54.840 -0.074 0.000 0.775 159 L CB -0.086 41.929 42.059 -0.072 0.000 0.913 159 L HN 0.242 nan 8.230 nan 0.000 0.440 160 Y N -3.425 116.866 120.300 -0.015 0.000 2.581 160 Y HA 0.071 4.633 4.550 0.020 0.000 0.271 160 Y C 1.997 177.887 175.900 -0.018 0.000 1.100 160 Y CA 0.039 58.142 58.100 0.005 0.000 1.281 160 Y CB 0.293 38.788 38.460 0.058 0.000 1.237 160 Y HN 0.007 nan 8.280 nan 0.000 0.514 161 C N -0.349 119.016 119.300 0.108 0.000 3.243 161 C HA 0.231 4.704 4.460 0.022 0.000 0.286 161 C C 2.394 177.186 174.990 -0.330 0.000 1.373 161 C CA -0.431 58.600 59.018 0.021 0.000 1.749 161 C CB -0.598 27.311 27.740 0.281 0.000 2.313 161 C HN 0.410 nan 8.230 nan 0.000 0.644 162 R N 2.021 122.176 120.500 -0.575 0.000 2.105 162 R HA -0.142 4.212 4.340 0.022 0.000 0.239 162 R C 1.421 177.350 176.300 -0.618 0.000 1.135 162 R CA 1.490 56.941 56.100 -1.081 0.000 0.967 162 R CB -0.001 29.922 30.300 -0.627 0.000 0.861 162 R HN 0.632 nan 8.270 nan 0.000 0.442 163 E N -0.090 119.904 120.200 -0.343 0.000 2.479 163 E HA 0.004 4.368 4.350 0.022 0.000 0.193 163 E C -0.088 176.393 176.600 -0.199 0.000 1.049 163 E CA -0.091 56.182 56.400 -0.212 0.000 0.870 163 E CB 0.432 30.046 29.700 -0.144 0.000 0.944 163 E HN 0.262 nan 8.360 nan 0.000 0.492 164 Q N 0.431 120.051 119.800 -0.300 0.000 2.260 164 Q HA 0.123 4.476 4.340 0.022 0.000 0.242 164 Q C -1.742 174.042 176.000 -0.361 0.000 0.932 164 Q CA -1.983 53.556 55.803 -0.438 0.000 0.891 164 Q CB 0.480 28.613 28.738 -1.010 0.000 1.222 164 Q HN -0.078 nan 8.270 nan 0.000 0.453 165 P HA -0.120 nan 4.420 nan 0.000 0.222 165 P C 0.478 177.795 177.300 0.028 0.000 1.147 165 P CA 1.313 64.385 63.100 -0.047 0.000 0.790 165 P CB -0.028 31.710 31.700 0.063 0.000 0.780 166 Y N -4.894 115.489 120.300 0.140 0.000 2.468 166 Y HA 0.268 4.838 4.550 0.033 0.000 0.268 166 Y C 1.950 177.933 175.900 0.139 0.000 1.177 166 Y CA -1.258 56.916 58.100 0.125 0.000 1.265 166 Y CB -1.503 37.063 38.460 0.176 0.000 1.103 166 Y HN -0.165 nan 8.280 nan 0.000 0.522 167 Y N 1.687 121.965 120.300 -0.037 0.000 2.030 167 Y HA -0.299 4.250 4.550 -0.001 0.000 0.274 167 Y C 2.176 178.119 175.900 0.073 0.000 1.153 167 Y CA 1.915 60.031 58.100 0.026 0.000 1.115 167 Y CB -0.768 37.663 38.460 -0.048 0.000 0.969 167 Y HN 0.328 nan 8.280 nan 0.000 0.488 168 L N 1.096 122.290 121.223 -0.049 0.000 2.083 168 L HA -0.211 4.142 4.340 0.022 0.000 0.209 168 L C 1.923 178.715 176.870 -0.130 0.000 1.083 168 L CA 1.884 56.623 54.840 -0.169 0.000 0.752 168 L CB -1.079 40.933 42.059 -0.079 0.000 0.899 168 L HN 0.228 nan 8.230 nan 0.000 0.433 169 N N -0.493 118.127 118.700 -0.133 0.000 2.120 169 N HA -0.160 4.593 4.740 0.022 0.000 0.188 169 N C 1.888 177.253 175.510 -0.242 0.000 1.024 169 N CA 1.583 54.419 53.050 -0.358 0.000 0.852 169 N CB -0.302 37.753 38.487 -0.720 0.000 1.003 169 N HN 0.381 nan 8.380 nan 0.000 0.424 170 L N 0.564 121.794 121.223 0.010 0.000 2.027 170 L HA -0.048 4.305 4.340 0.022 0.000 0.206 170 L C 2.151 179.208 176.870 0.312 0.000 1.074 170 L CA 0.788 55.770 54.840 0.237 0.000 0.745 170 L CB -0.385 41.889 42.059 0.358 0.000 0.898 170 L HN 0.100 nan 8.230 nan 0.000 0.433 171 I N -0.138 120.505 120.570 0.121 0.000 2.163 171 I HA -0.315 3.868 4.170 0.022 0.000 0.243 171 I C 2.438 178.683 176.117 0.213 0.000 1.085 171 I CA 1.513 62.913 61.300 0.166 0.000 1.347 171 I CB -0.361 37.581 38.000 -0.097 0.000 1.044 171 I HN 0.313 nan 8.210 nan 0.000 0.408 172 E N 0.459 120.706 120.200 0.078 0.000 2.106 172 E HA -0.241 4.122 4.350 0.022 0.000 0.192 172 E C 2.116 178.800 176.600 0.140 0.000 0.984 172 E CA 1.026 57.467 56.400 0.068 0.000 0.806 172 E CB -0.110 29.584 29.700 -0.011 0.000 0.750 172 E HN 0.307 nan 8.360 nan 0.000 0.458 173 L N 0.130 121.450 121.223 0.161 0.000 2.027 173 L HA -0.137 4.216 4.340 0.022 0.000 0.206 173 L C 1.920 178.890 176.870 0.167 0.000 1.074 173 L CA 1.641 56.589 54.840 0.179 0.000 0.745 173 L CB -0.460 41.704 42.059 0.175 0.000 0.898 173 L HN 0.005 nan 8.230 nan 0.000 0.433 174 F N -0.615 119.460 119.950 0.208 0.000 2.134 174 F HA -0.200 4.338 4.527 0.019 0.000 0.299 174 F C 2.227 178.215 175.800 0.314 0.000 1.097 174 F CA 1.621 59.771 58.000 0.250 0.000 1.264 174 F CB -0.507 38.609 39.000 0.193 0.000 1.001 174 F HN 0.035 nan 8.300 nan 0.000 0.479 175 L N -0.717 120.779 121.223 0.456 0.000 2.056 175 L HA -0.215 4.138 4.340 0.022 0.000 0.207 175 L C 2.531 179.564 176.870 0.272 0.000 1.078 175 L CA 1.354 56.382 54.840 0.313 0.000 0.749 175 L CB -0.709 41.440 42.059 0.149 0.000 0.901 175 L HN 0.181 nan 8.230 nan 0.000 0.433 176 Q N -0.252 119.683 119.800 0.225 0.000 2.079 176 Q HA -0.172 4.181 4.340 0.022 0.000 0.200 176 Q C 2.329 178.457 176.000 0.214 0.000 0.974 176 Q CA 1.793 57.717 55.803 0.201 0.000 0.840 176 Q CB 0.122 28.948 28.738 0.147 0.000 0.898 176 Q HN 0.424 nan 8.270 nan 0.000 0.430 177 S N 0.356 116.187 115.700 0.219 0.000 2.383 177 S HA -0.131 4.352 4.470 0.022 0.000 0.229 177 S C 2.046 176.812 174.600 0.277 0.000 1.030 177 S CA 1.285 59.622 58.200 0.229 0.000 1.002 177 S CB -0.166 63.165 63.200 0.218 0.000 0.829 177 S HN 0.339 nan 8.310 nan 0.000 0.467 178 S N 0.548 116.484 115.700 0.392 0.000 2.356 178 S HA -0.111 4.373 4.470 0.022 0.000 0.223 178 S C 1.640 176.503 174.600 0.438 0.000 1.032 178 S CA 1.257 59.795 58.200 0.562 0.000 1.005 178 S CB -0.538 62.998 63.200 0.560 0.000 0.867 178 S HN 0.639 nan 8.310 nan 0.000 0.449 179 Y N 2.340 122.775 120.300 0.225 0.000 2.128 179 Y HA -0.237 4.327 4.550 0.024 0.000 0.284 179 Y C 2.367 178.334 175.900 0.112 0.000 1.154 179 Y CA 1.814 60.003 58.100 0.148 0.000 1.149 179 Y CB -0.724 37.787 38.460 0.085 0.000 0.976 179 Y HN 0.267 nan 8.280 nan 0.000 0.505 180 Q N -1.053 118.713 119.800 -0.057 0.000 2.124 180 Q HA -0.152 4.201 4.340 0.022 0.000 0.202 180 Q C 2.111 178.094 176.000 -0.029 0.000 0.977 180 Q CA 2.112 57.830 55.803 -0.143 0.000 0.850 180 Q CB -0.192 28.371 28.738 -0.291 0.000 0.901 180 Q HN 0.450 nan 8.270 nan 0.000 0.429 181 T N 0.779 115.314 114.554 -0.031 0.000 2.821 181 T HA -0.124 4.240 4.350 0.022 0.000 0.267 181 T C 1.326 175.933 174.700 -0.155 0.000 1.046 181 T CA 1.250 63.230 62.100 -0.200 0.000 1.139 181 T CB -0.083 68.288 68.868 -0.829 0.000 0.871 181 T HN 0.328 nan 8.240 nan 0.000 0.454 182 E N 0.478 120.673 120.200 -0.009 0.000 2.152 182 E HA -0.008 4.356 4.350 0.022 0.000 0.192 182 E C 2.030 178.584 176.600 -0.076 0.000 0.983 182 E CA 0.455 56.885 56.400 0.051 0.000 0.818 182 E CB -0.051 29.746 29.700 0.162 0.000 0.758 182 E HN 0.312 nan 8.360 nan 0.000 0.467 183 I N 0.920 121.355 120.570 -0.226 0.000 2.179 183 I HA -0.152 4.031 4.170 0.022 0.000 0.242 183 I C 2.488 178.518 176.117 -0.145 0.000 1.088 183 I CA 1.503 62.640 61.300 -0.272 0.000 1.357 183 I CB -1.552 36.146 38.000 -0.503 0.000 1.051 183 I HN 0.157 nan 8.210 nan 0.000 0.409 184 G N 0.398 109.172 108.800 -0.043 0.000 2.476 184 G HA2 -0.262 3.711 3.960 0.022 0.000 0.218 184 G HA3 -0.262 3.711 3.960 0.022 0.000 0.218 184 G C 1.513 176.420 174.900 0.011 0.000 1.164 184 G CA 0.391 45.519 45.100 0.045 0.000 0.768 184 G HN 0.347 nan 8.290 nan 0.000 0.560 185 Q N 0.118 119.913 119.800 -0.008 0.000 2.084 185 Q HA -0.094 4.259 4.340 0.022 0.000 0.202 185 Q C 2.840 178.846 176.000 0.011 0.000 0.978 185 Q CA 1.673 57.480 55.803 0.005 0.000 0.844 185 Q CB -1.011 27.736 28.738 0.014 0.000 0.898 185 Q HN 0.445 nan 8.270 nan 0.000 0.426 186 T N 1.979 116.531 114.554 -0.004 0.000 2.635 186 T HA -0.141 4.223 4.350 0.022 0.000 0.267 186 T C 2.097 176.799 174.700 0.003 0.000 1.040 186 T CA 1.142 63.240 62.100 -0.004 0.000 1.156 186 T CB -0.302 68.550 68.868 -0.027 0.000 0.863 186 T HN 0.170 nan 8.240 nan 0.000 0.430 187 L N 0.586 121.804 121.223 -0.009 0.000 2.005 187 L HA -0.112 4.242 4.340 0.022 0.000 0.207 187 L C 2.544 179.442 176.870 0.047 0.000 1.072 187 L CA 1.637 56.484 54.840 0.012 0.000 0.744 187 L CB -0.666 41.393 42.059 -0.001 0.000 0.895 187 L HN 0.282 nan 8.230 nan 0.000 0.433 188 D N 0.252 120.680 120.400 0.046 0.000 2.191 188 D HA -0.262 4.391 4.640 0.022 0.000 0.190 188 D C 2.108 178.454 176.300 0.076 0.000 1.007 188 D CA 1.787 55.824 54.000 0.062 0.000 0.865 188 D CB -0.035 40.793 40.800 0.047 0.000 0.929 188 D HN 0.224 nan 8.370 nan 0.000 0.447 189 L N -0.572 120.685 121.223 0.058 0.000 2.209 189 L HA 0.039 4.392 4.340 0.022 0.000 0.207 189 L C 2.391 179.301 176.870 0.067 0.000 1.094 189 L CA 0.210 55.085 54.840 0.058 0.000 0.790 189 L CB -0.175 41.907 42.059 0.039 0.000 0.932 189 L HN 0.147 nan 8.230 nan 0.000 0.447 190 L N -0.703 120.557 121.223 0.060 0.000 2.217 190 L HA -0.105 4.249 4.340 0.022 0.000 0.211 190 L C 2.174 179.097 176.870 0.087 0.000 1.107 190 L CA 1.028 55.904 54.840 0.060 0.000 0.783 190 L CB -0.555 41.530 42.059 0.044 0.000 0.919 190 L HN 0.239 nan 8.230 nan 0.000 0.442 191 T N -0.897 113.731 114.554 0.124 0.000 3.081 191 T HA 0.174 4.537 4.350 0.022 0.000 0.255 191 T C 0.982 175.854 174.700 0.286 0.000 1.113 191 T CA 0.713 62.931 62.100 0.197 0.000 1.082 191 T CB 0.165 69.171 68.868 0.229 0.000 0.939 191 T HN 0.282 nan 8.240 nan 0.000 0.506 192 A N 2.899 125.849 122.820 0.217 0.000 3.201 192 A HA 0.475 4.809 4.320 0.022 0.000 0.312 192 A C -2.662 175.009 177.584 0.144 0.000 1.011 192 A CA -1.433 50.744 52.037 0.234 0.000 0.987 192 A CB 0.215 19.330 19.000 0.191 0.000 1.060 192 A HN 0.134 nan 8.150 nan 0.000 0.505 193 P HA 0.153 nan 4.420 nan 0.000 0.271 193 P C -0.089 177.251 177.300 0.068 0.000 1.220 193 P CA 0.334 63.477 63.100 0.073 0.000 0.768 193 P CB 0.683 32.415 31.700 0.052 0.000 0.848 194 Q N 1.639 121.468 119.800 0.049 0.000 2.330 194 Q HA 0.347 4.700 4.340 0.022 0.000 0.279 194 Q C 1.698 177.715 176.000 0.029 0.000 1.024 194 Q CA 0.872 56.696 55.803 0.036 0.000 0.900 194 Q CB -0.107 28.645 28.738 0.024 0.000 1.221 194 Q HN 0.955 nan 8.270 nan 0.000 0.396 195 G N 1.836 110.651 108.800 0.025 0.000 2.155 195 G HA2 -0.252 3.721 3.960 0.022 0.000 0.257 195 G HA3 -0.252 3.721 3.960 0.022 0.000 0.257 195 G C 0.033 174.944 174.900 0.019 0.000 0.983 195 G CA 0.237 45.347 45.100 0.017 0.000 0.676 195 G HN 0.594 nan 8.290 nan 0.000 0.528 196 N N -0.173 118.545 118.700 0.029 0.000 2.461 196 N HA 0.433 5.186 4.740 0.022 0.000 0.284 196 N C 0.142 175.661 175.510 0.015 0.000 1.049 196 N CA -0.384 52.678 53.050 0.019 0.000 0.889 196 N CB 1.946 40.443 38.487 0.017 0.000 1.365 196 N HN 0.089 nan 8.380 nan 0.000 0.499 197 V N 2.287 122.200 119.914 -0.003 0.000 2.475 197 V HA 0.089 4.222 4.120 0.022 0.000 0.292 197 V C 1.308 177.337 176.094 -0.108 0.000 1.003 197 V CA 1.460 63.739 62.300 -0.034 0.000 1.120 197 V CB -0.043 31.758 31.823 -0.037 0.000 0.937 197 V HN 0.792 nan 8.190 nan 0.000 0.476 198 D N 4.246 124.511 120.400 -0.225 0.000 2.501 198 D HA 0.351 5.004 4.640 0.022 0.000 0.224 198 D C 1.420 177.153 176.300 -0.944 0.000 1.202 198 D CA -0.223 53.511 54.000 -0.442 0.000 0.829 198 D CB 0.157 40.765 40.800 -0.320 0.000 1.023 198 D HN 0.557 nan 8.370 nan 0.000 0.499 199 L N -0.013 120.798 121.223 -0.687 0.000 2.127 199 L HA -0.126 4.227 4.340 0.022 0.000 0.211 199 L C 2.686 179.355 176.870 -0.335 0.000 1.089 199 L CA 0.933 55.403 54.840 -0.618 0.000 0.757 199 L CB -0.293 41.598 42.059 -0.280 0.000 0.899 199 L HN 0.266 nan 8.230 nan 0.000 0.434 200 V N 0.006 119.800 119.914 -0.199 0.000 2.515 200 V HA -0.237 3.896 4.120 0.022 0.000 0.250 200 V C 2.499 178.544 176.094 -0.081 0.000 1.058 200 V CA 1.608 63.863 62.300 -0.075 0.000 1.064 200 V CB -0.668 31.128 31.823 -0.044 0.000 0.675 200 V HN 0.471 nan 8.190 nan 0.000 0.461 201 R N -0.366 120.032 120.500 -0.170 0.000 2.148 201 R HA -0.013 4.341 4.340 0.022 0.000 0.227 201 R C 0.897 177.279 176.300 0.136 0.000 1.103 201 R CA 0.823 56.897 56.100 -0.045 0.000 0.983 201 R CB -0.331 29.936 30.300 -0.055 0.000 0.874 201 R HN 0.416 nan 8.270 nan 0.000 0.451 202 F N 2.675 122.638 119.950 0.021 0.000 2.651 202 F HA 0.063 4.603 4.527 0.022 0.000 0.347 202 F C 0.855 176.657 175.800 0.004 0.000 1.284 202 F CA -0.634 57.372 58.000 0.010 0.000 1.175 202 F CB -0.007 38.960 39.000 -0.055 0.000 1.542 202 F HN 0.034 nan 8.300 nan 0.000 0.661 203 T N -2.660 112.022 114.554 0.213 0.000 2.942 203 T HA 0.250 4.613 4.350 0.022 0.000 0.289 203 T C 1.015 175.796 174.700 0.136 0.000 1.044 203 T CA -0.857 61.319 62.100 0.127 0.000 1.023 203 T CB 2.271 71.200 68.868 0.102 0.000 1.123 203 T HN 0.202 nan 8.240 nan 0.000 0.512 204 E N 0.698 120.957 120.200 0.098 0.000 2.031 204 E HA -0.126 4.238 4.350 0.022 0.000 0.193 204 E C 2.250 178.960 176.600 0.182 0.000 0.994 204 E CA 1.102 57.584 56.400 0.136 0.000 0.800 204 E CB -0.433 29.320 29.700 0.089 0.000 0.752 204 E HN 0.586 nan 8.360 nan 0.000 0.447 205 K N 0.558 121.036 120.400 0.131 0.000 2.015 205 K HA -0.231 4.102 4.320 0.022 0.000 0.216 205 K C 2.267 178.946 176.600 0.131 0.000 1.052 205 K CA 1.982 58.339 56.287 0.118 0.000 0.937 205 K CB -0.450 32.103 32.500 0.089 0.000 0.719 205 K HN 0.037 nan 8.250 nan 0.000 0.446 206 R N -0.530 120.054 120.500 0.139 0.000 2.091 206 R HA -0.104 4.249 4.340 0.022 0.000 0.238 206 R C 2.162 178.556 176.300 0.156 0.000 1.136 206 R CA 2.308 58.493 56.100 0.142 0.000 0.959 206 R CB -1.306 29.091 30.300 0.161 0.000 0.856 206 R HN 0.652 nan 8.270 nan 0.000 0.437 207 Y N 0.912 121.267 120.300 0.091 0.000 2.181 207 Y HA -0.147 4.416 4.550 0.023 0.000 0.288 207 Y C 1.732 177.693 175.900 0.103 0.000 1.146 207 Y CA 2.038 60.190 58.100 0.086 0.000 1.164 207 Y CB -0.094 38.410 38.460 0.074 0.000 0.982 207 Y HN 0.047 nan 8.280 nan 0.000 0.515 208 K N -0.490 119.948 120.400 0.064 0.000 2.097 208 K HA -0.135 4.198 4.320 0.022 0.000 0.206 208 K C 2.287 178.887 176.600 0.001 0.000 1.049 208 K CA 1.544 57.841 56.287 0.015 0.000 0.933 208 K CB -0.193 32.376 32.500 0.114 0.000 0.717 208 K HN 0.211 nan 8.250 nan 0.000 0.442 209 S N 1.113 116.855 115.700 0.070 0.000 2.355 209 S HA -0.088 4.395 4.470 0.022 0.000 0.222 209 S C 1.932 176.632 174.600 0.166 0.000 1.031 209 S CA 1.005 59.305 58.200 0.166 0.000 0.993 209 S CB -0.208 63.082 63.200 0.149 0.000 0.859 209 S HN 0.188 nan 8.310 nan 0.000 0.453 210 I N 1.754 122.343 120.570 0.032 0.000 2.099 210 I HA -0.212 3.972 4.170 0.022 0.000 0.239 210 I C 2.503 178.609 176.117 -0.019 0.000 1.066 210 I CA 1.554 62.857 61.300 0.004 0.000 1.324 210 I CB -0.695 37.274 38.000 -0.052 0.000 1.037 210 I HN 0.266 nan 8.210 nan 0.000 0.401 211 V N -1.123 118.673 119.914 -0.198 0.000 2.515 211 V HA -0.232 3.901 4.120 0.022 0.000 0.250 211 V C 2.447 178.503 176.094 -0.064 0.000 1.058 211 V CA 1.698 63.895 62.300 -0.171 0.000 1.064 211 V CB -0.953 30.661 31.823 -0.347 0.000 0.675 211 V HN 0.383 nan 8.190 nan 0.000 0.461 212 K N -0.407 119.949 120.400 -0.074 0.000 2.034 212 K HA -0.244 4.089 4.320 0.022 0.000 0.214 212 K C 2.103 178.641 176.600 -0.103 0.000 1.051 212 K CA 2.735 58.920 56.287 -0.170 0.000 0.931 212 K CB -0.464 31.916 32.500 -0.198 0.000 0.715 212 K HN 0.625 nan 8.250 nan 0.000 0.446 213 Y N 0.346 120.742 120.300 0.160 0.000 2.269 213 Y HA -0.068 4.495 4.550 0.021 0.000 0.294 213 Y C 2.259 178.259 175.900 0.166 0.000 1.120 213 Y CA 1.543 59.791 58.100 0.247 0.000 1.159 213 Y CB 0.048 38.564 38.460 0.093 0.000 1.024 213 Y HN 0.151 nan 8.280 nan 0.000 0.532 214 K N -1.436 119.089 120.400 0.209 0.000 2.296 214 K HA 0.023 4.357 4.320 0.022 0.000 0.200 214 K C 0.933 177.645 176.600 0.186 0.000 1.048 214 K CA 1.835 58.190 56.287 0.113 0.000 0.966 214 K CB -0.069 32.468 32.500 0.061 0.000 0.754 214 K HN 0.092 nan 8.250 nan 0.000 0.466 215 T N -0.499 114.171 114.554 0.194 0.000 3.177 215 T HA 0.254 4.617 4.350 0.022 0.000 0.262 215 T C 1.799 176.551 174.700 0.086 0.000 0.959 215 T CA 0.222 62.442 62.100 0.200 0.000 0.996 215 T CB 0.197 69.174 68.868 0.182 0.000 1.185 215 T HN 0.266 nan 8.240 nan 0.000 0.486 216 A N 0.969 123.816 122.820 0.046 0.000 1.933 216 A HA 0.059 4.393 4.320 0.022 0.000 0.218 216 A C 1.830 179.375 177.584 -0.065 0.000 1.175 216 A CA 1.438 53.451 52.037 -0.041 0.000 0.628 216 A CB -0.993 17.860 19.000 -0.245 0.000 0.814 216 A HN 0.442 nan 8.150 nan 0.000 0.444 217 F N -1.085 118.905 119.950 0.067 0.000 2.113 217 F HA -0.165 4.375 4.527 0.022 0.000 0.297 217 F C 2.376 178.276 175.800 0.167 0.000 1.103 217 F CA 1.940 60.019 58.000 0.132 0.000 1.248 217 F CB -0.668 38.396 39.000 0.106 0.000 0.999 217 F HN 0.543 nan 8.300 nan 0.000 0.475 218 Y N -1.841 118.574 120.300 0.190 0.000 2.490 218 Y HA 0.151 4.713 4.550 0.021 0.000 0.285 218 Y C 1.979 177.847 175.900 -0.053 0.000 1.117 218 Y CA 0.769 58.910 58.100 0.069 0.000 1.262 218 Y CB -0.864 37.617 38.460 0.034 0.000 1.043 218 Y HN -0.126 nan 8.280 nan 0.000 0.553 219 S N -0.182 115.058 115.700 -0.766 0.000 2.421 219 S HA 0.114 4.597 4.470 0.022 0.000 0.224 219 S C 1.057 175.024 174.600 -1.054 0.000 1.035 219 S CA 1.041 58.604 58.200 -1.062 0.000 0.953 219 S CB -0.241 62.250 63.200 -1.181 0.000 0.810 219 S HN 0.490 nan 8.310 nan 0.000 0.497 220 F N -1.375 118.410 119.950 -0.274 0.000 2.537 220 F HA 0.312 4.852 4.527 0.022 0.000 0.275 220 F C 1.927 177.684 175.800 -0.072 0.000 0.947 220 F CA -0.312 57.584 58.000 -0.173 0.000 1.238 220 F CB -0.657 38.254 39.000 -0.149 0.000 1.071 220 F HN 0.060 nan 8.300 nan 0.000 0.749 221 Y N 1.308 121.645 120.300 0.060 0.000 2.145 221 Y HA -0.211 4.351 4.550 0.021 0.000 0.286 221 Y C 2.306 178.225 175.900 0.033 0.000 1.145 221 Y CA 1.452 59.581 58.100 0.048 0.000 1.148 221 Y CB -0.733 37.768 38.460 0.068 0.000 0.981 221 Y HN 0.064 nan 8.280 nan 0.000 0.507 222 L N 1.694 122.874 121.223 -0.072 0.000 1.978 222 L HA -0.159 4.194 4.340 0.022 0.000 0.218 222 L C -0.691 176.006 176.870 -0.287 0.000 1.075 222 L CA 2.583 57.297 54.840 -0.210 0.000 0.767 222 L CB -1.939 40.058 42.059 -0.103 0.000 0.890 222 L HN 0.149 nan 8.230 nan 0.000 0.434 223 P HA -0.153 nan 4.420 nan 0.000 0.217 223 P C 2.104 179.275 177.300 -0.216 0.000 1.150 223 P CA 1.517 64.494 63.100 -0.205 0.000 0.832 223 P CB -0.185 31.385 31.700 -0.217 0.000 0.787 224 I N 0.414 120.838 120.570 -0.243 0.000 2.202 224 I HA -0.143 4.040 4.170 0.022 0.000 0.242 224 I C 2.528 178.458 176.117 -0.313 0.000 1.091 224 I CA 1.444 62.590 61.300 -0.257 0.000 1.368 224 I CB -1.862 36.011 38.000 -0.211 0.000 1.058 224 I HN -0.077 nan 8.210 nan 0.000 0.410 225 A N 0.938 123.485 122.820 -0.456 0.000 1.978 225 A HA -0.151 4.182 4.320 0.022 0.000 0.220 225 A C 2.553 180.018 177.584 -0.199 0.000 1.170 225 A CA 2.021 53.776 52.037 -0.471 0.000 0.636 225 A CB -0.677 17.829 19.000 -0.823 0.000 0.810 225 A HN 0.437 nan 8.150 nan 0.000 0.448 226 A N -0.160 122.591 122.820 -0.114 0.000 1.873 226 A HA 0.197 4.530 4.320 0.022 0.000 0.215 226 A C 2.531 180.115 177.584 0.000 0.000 1.186 226 A CA 1.995 54.061 52.037 0.047 0.000 0.616 226 A CB -1.084 17.933 19.000 0.028 0.000 0.823 226 A HN 1.076 nan 8.150 nan 0.000 0.442 227 A N -0.513 122.264 122.820 -0.070 0.000 1.908 227 A HA -0.161 4.172 4.320 0.022 0.000 0.218 227 A C 2.265 179.809 177.584 -0.066 0.000 1.181 227 A CA 1.908 53.924 52.037 -0.035 0.000 0.627 227 A CB -0.592 18.370 19.000 -0.063 0.000 0.818 227 A HN 0.542 nan 8.150 nan 0.000 0.445 228 M N -2.039 117.462 119.600 -0.166 0.000 2.080 228 M HA -0.200 4.293 4.480 0.022 0.000 0.260 228 M C 2.162 178.409 176.300 -0.088 0.000 1.068 228 M CA 1.864 57.035 55.300 -0.214 0.000 1.109 228 M CB -0.566 31.760 32.600 -0.457 0.000 1.342 228 M HN 0.594 nan 8.290 nan 0.000 0.405 229 Y N -0.297 120.042 120.300 0.065 0.000 2.242 229 Y HA -0.158 4.411 4.550 0.031 0.000 0.291 229 Y C 2.454 178.312 175.900 -0.070 0.000 1.137 229 Y CA 0.851 58.998 58.100 0.078 0.000 1.181 229 Y CB -0.251 38.270 38.460 0.102 0.000 0.989 229 Y HN 0.199 nan 8.280 nan 0.000 0.527 230 M N -0.772 118.742 119.600 -0.143 0.000 2.213 230 M HA -0.166 4.327 4.480 0.022 0.000 0.263 230 M C 2.193 178.477 176.300 -0.027 0.000 1.062 230 M CA 1.530 56.525 55.300 -0.509 0.000 1.105 230 M CB -0.274 32.103 32.600 -0.371 0.000 1.385 230 M HN 0.269 nan 8.290 nan 0.000 0.417 231 A N -0.248 122.581 122.820 0.014 0.000 2.251 231 A HA 0.382 4.715 4.320 0.022 0.000 0.209 231 A C 1.599 179.210 177.584 0.044 0.000 1.187 231 A CA 0.756 52.783 52.037 -0.016 0.000 0.823 231 A CB -0.651 18.279 19.000 -0.116 0.000 0.846 231 A HN 0.648 nan 8.150 nan 0.000 0.486 232 G N -0.658 108.215 108.800 0.120 0.000 2.137 232 G HA2 -0.208 3.765 3.960 0.022 0.000 0.237 232 G HA3 -0.208 3.765 3.960 0.022 0.000 0.237 232 G C 0.025 175.001 174.900 0.127 0.000 1.002 232 G CA 0.204 45.398 45.100 0.157 0.000 0.702 232 G HN 0.521 nan 8.290 nan 0.000 0.515 233 I N 1.165 121.793 120.570 0.097 0.000 2.276 233 I HA 0.297 4.481 4.170 0.022 0.000 0.290 233 I C 0.117 176.346 176.117 0.186 0.000 1.109 233 I CA -0.558 60.785 61.300 0.071 0.000 1.229 233 I CB 0.844 38.816 38.000 -0.047 0.000 1.452 233 I HN -0.082 nan 8.210 nan 0.000 0.497 234 D N 3.863 124.409 120.400 0.243 0.000 2.441 234 D HA 0.094 4.747 4.640 0.022 0.000 0.210 234 D C 1.244 177.701 176.300 0.261 0.000 1.102 234 D CA 0.133 54.328 54.000 0.324 0.000 0.840 234 D CB 0.651 41.635 40.800 0.306 0.000 0.990 234 D HN 0.535 nan 8.370 nan 0.000 0.505 235 G N 1.108 110.052 108.800 0.239 0.000 2.353 235 G HA2 -0.023 3.950 3.960 0.022 0.000 0.239 235 G HA3 -0.023 3.950 3.960 0.022 0.000 0.239 235 G C 1.046 176.083 174.900 0.230 0.000 1.295 235 G CA -0.141 45.073 45.100 0.189 0.000 0.884 235 G HN -0.050 nan 8.290 nan 0.000 0.537 236 E N 0.978 121.269 120.200 0.152 0.000 2.085 236 E HA -0.174 4.190 4.350 0.022 0.000 0.194 236 E C 2.809 179.498 176.600 0.148 0.000 0.994 236 E CA 1.861 58.343 56.400 0.138 0.000 0.801 236 E CB -0.174 29.582 29.700 0.093 0.000 0.743 236 E HN 0.514 nan 8.360 nan 0.000 0.453 237 K N -0.395 120.076 120.400 0.118 0.000 2.103 237 K HA -0.015 4.318 4.320 0.022 0.000 0.204 237 K C 2.206 178.864 176.600 0.097 0.000 1.052 237 K CA 1.642 57.985 56.287 0.094 0.000 0.945 237 K CB -0.472 32.073 32.500 0.075 0.000 0.722 237 K HN 0.584 nan 8.250 nan 0.000 0.443 238 E N -0.929 119.335 120.200 0.107 0.000 2.106 238 E HA -0.130 4.233 4.350 0.022 0.000 0.192 238 E C 2.151 178.771 176.600 0.034 0.000 0.984 238 E CA 1.371 57.807 56.400 0.060 0.000 0.806 238 E CB -0.115 29.602 29.700 0.029 0.000 0.750 238 E HN 0.561 nan 8.360 nan 0.000 0.458 239 H N -0.609 118.499 119.070 0.064 0.000 2.395 239 H HA -0.006 4.565 4.556 0.025 0.000 0.299 239 H C 2.090 177.484 175.328 0.110 0.000 1.070 239 H CA 1.167 57.290 56.048 0.126 0.000 1.356 239 H CB 0.099 29.952 29.762 0.152 0.000 1.401 239 H HN 0.191 nan 8.280 nan 0.000 0.524 240 A N 1.600 124.508 122.820 0.146 0.000 1.902 240 A HA -0.197 4.136 4.320 0.022 0.000 0.217 240 A C 2.220 179.752 177.584 -0.087 0.000 1.181 240 A CA 1.611 53.655 52.037 0.011 0.000 0.623 240 A CB -0.292 18.716 19.000 0.013 0.000 0.818 240 A HN 0.365 nan 8.150 nan 0.000 0.443 241 N N 0.563 119.232 118.700 -0.053 0.000 2.084 241 N HA -0.095 4.659 4.740 0.022 0.000 0.190 241 N C 1.875 177.285 175.510 -0.165 0.000 1.030 241 N CA 1.684 54.658 53.050 -0.127 0.000 0.849 241 N CB -0.670 37.849 38.487 0.054 0.000 1.012 241 N HN 0.458 nan 8.380 nan 0.000 0.423 242 A N 1.023 123.834 122.820 -0.015 0.000 1.902 242 A HA -0.167 4.167 4.320 0.022 0.000 0.217 242 A C 2.164 179.781 177.584 0.056 0.000 1.181 242 A CA 1.590 53.683 52.037 0.093 0.000 0.623 242 A CB -0.515 18.609 19.000 0.206 0.000 0.818 242 A HN 0.287 nan 8.150 nan 0.000 0.443 243 K N -0.532 119.886 120.400 0.031 0.000 2.147 243 K HA -0.201 4.133 4.320 0.022 0.000 0.205 243 K C 2.106 178.566 176.600 -0.234 0.000 1.049 243 K CA 1.640 57.862 56.287 -0.109 0.000 0.936 243 K CB -0.076 32.219 32.500 -0.342 0.000 0.722 243 K HN 0.260 nan 8.250 nan 0.000 0.446 244 K N 1.302 121.503 120.400 -0.331 0.000 2.032 244 K HA -0.114 4.219 4.320 0.022 0.000 0.209 244 K C 1.683 178.068 176.600 -0.359 0.000 1.048 244 K CA 1.589 57.608 56.287 -0.447 0.000 0.927 244 K CB -0.288 31.683 32.500 -0.882 0.000 0.712 244 K HN 0.196 nan 8.250 nan 0.000 0.441 245 I N 0.039 120.396 120.570 -0.354 0.000 2.163 245 I HA -0.246 3.937 4.170 0.022 0.000 0.240 245 I C 2.103 178.106 176.117 -0.190 0.000 1.081 245 I CA 1.066 62.180 61.300 -0.311 0.000 1.353 245 I CB -0.207 37.477 38.000 -0.527 0.000 1.054 245 I HN 0.062 nan 8.210 nan 0.000 0.407 246 L N 0.066 121.234 121.223 -0.091 0.000 2.141 246 L HA -0.160 4.194 4.340 0.022 0.000 0.209 246 L C 2.431 179.219 176.870 -0.136 0.000 1.094 246 L CA 1.006 55.841 54.840 -0.008 0.000 0.763 246 L CB -0.431 41.742 42.059 0.191 0.000 0.908 246 L HN 0.267 nan 8.230 nan 0.000 0.437 247 L N -0.695 120.403 121.223 -0.209 0.000 2.141 247 L HA -0.129 4.224 4.340 0.022 0.000 0.209 247 L C 2.616 179.351 176.870 -0.224 0.000 1.094 247 L CA 0.904 55.563 54.840 -0.301 0.000 0.763 247 L CB -0.438 41.365 42.059 -0.425 0.000 0.908 247 L HN 0.313 nan 8.230 nan 0.000 0.437 248 E N -0.042 120.054 120.200 -0.173 0.000 2.072 248 E HA -0.174 4.189 4.350 0.022 0.000 0.190 248 E C 2.258 178.810 176.600 -0.080 0.000 0.982 248 E CA 1.071 57.424 56.400 -0.078 0.000 0.803 248 E CB -0.116 29.557 29.700 -0.046 0.000 0.755 248 E HN 0.517 nan 8.360 nan 0.000 0.453 249 M N 0.291 119.770 119.600 -0.202 0.000 2.149 249 M HA -0.120 4.374 4.480 0.022 0.000 0.261 249 M C 2.335 178.263 176.300 -0.620 0.000 1.064 249 M CA 1.751 56.844 55.300 -0.346 0.000 1.102 249 M CB -0.451 31.840 32.600 -0.516 0.000 1.369 249 M HN 0.135 nan 8.290 nan 0.000 0.408 250 G N -0.451 107.941 108.800 -0.680 0.000 2.421 250 G HA2 -0.209 3.764 3.960 0.022 0.000 0.217 250 G HA3 -0.209 3.764 3.960 0.022 0.000 0.217 250 G C 1.288 176.151 174.900 -0.063 0.000 1.143 250 G CA 0.804 45.659 45.100 -0.408 0.000 0.784 250 G HN 0.569 nan 8.290 nan 0.000 0.541 251 E N -0.322 119.843 120.200 -0.058 0.000 2.051 251 E HA -0.183 4.180 4.350 0.022 0.000 0.192 251 E C 2.049 178.708 176.600 0.099 0.000 0.991 251 E CA 0.928 57.346 56.400 0.030 0.000 0.799 251 E CB -0.336 29.404 29.700 0.068 0.000 0.748 251 E HN 0.350 nan 8.360 nan 0.000 0.449 252 F N 0.583 120.550 119.950 0.027 0.000 2.134 252 F HA -0.183 4.357 4.527 0.022 0.000 0.299 252 F C 1.951 177.767 175.800 0.027 0.000 1.097 252 F CA 1.612 59.647 58.000 0.058 0.000 1.264 252 F CB -0.580 38.414 39.000 -0.010 0.000 1.001 252 F HN 0.134 nan 8.300 nan 0.000 0.479 253 F N 1.038 120.829 119.950 -0.265 0.000 2.202 253 F HA -0.224 4.317 4.527 0.024 0.000 0.301 253 F C 2.446 178.125 175.800 -0.202 0.000 1.082 253 F CA 2.014 59.876 58.000 -0.231 0.000 1.313 253 F CB -0.541 38.507 39.000 0.081 0.000 1.024 253 F HN 0.133 nan 8.300 nan 0.000 0.495 254 Q N 0.642 120.422 119.800 -0.032 0.000 2.137 254 Q HA -0.051 4.302 4.340 0.022 0.000 0.198 254 Q C 2.083 178.028 176.000 -0.092 0.000 0.960 254 Q CA 1.728 57.504 55.803 -0.044 0.000 0.847 254 Q CB -0.434 28.333 28.738 0.049 0.000 0.915 254 Q HN 0.584 nan 8.270 nan 0.000 0.448 255 I N 0.362 120.851 120.570 -0.135 0.000 2.163 255 I HA -0.348 3.835 4.170 0.022 0.000 0.243 255 I C 2.543 178.433 176.117 -0.378 0.000 1.085 255 I CA 1.720 62.865 61.300 -0.258 0.000 1.347 255 I CB -0.321 37.357 38.000 -0.538 0.000 1.044 255 I HN 0.410 nan 8.210 nan 0.000 0.408 256 Q N 0.624 120.087 119.800 -0.562 0.000 2.096 256 Q HA -0.310 4.044 4.340 0.022 0.000 0.204 256 Q C 1.781 177.543 176.000 -0.397 0.000 0.982 256 Q CA 2.329 57.832 55.803 -0.499 0.000 0.850 256 Q CB -0.077 28.272 28.738 -0.649 0.000 0.901 256 Q HN 0.464 nan 8.270 nan 0.000 0.422 257 D N -0.102 120.042 120.400 -0.427 0.000 2.144 257 D HA -0.177 4.477 4.640 0.022 0.000 0.199 257 D C 1.206 177.407 176.300 -0.166 0.000 0.984 257 D CA 1.582 55.395 54.000 -0.311 0.000 0.834 257 D CB 0.005 40.628 40.800 -0.294 0.000 0.955 257 D HN 0.290 nan 8.370 nan 0.000 0.465 258 D N -1.036 119.300 120.400 -0.106 0.000 2.117 258 D HA -0.162 4.491 4.640 0.022 0.000 0.198 258 D C 1.671 177.938 176.300 -0.055 0.000 0.982 258 D CA 0.708 54.693 54.000 -0.024 0.000 0.828 258 D CB -0.609 40.242 40.800 0.085 0.000 0.967 258 D HN 0.362 nan 8.370 nan 0.000 0.464 259 Y N 1.447 121.591 120.300 -0.259 0.000 2.128 259 Y HA -0.156 4.407 4.550 0.022 0.000 0.284 259 Y C 2.018 177.814 175.900 -0.174 0.000 1.154 259 Y CA 1.469 59.383 58.100 -0.310 0.000 1.149 259 Y CB -0.394 37.428 38.460 -1.063 0.000 0.976 259 Y HN -0.091 nan 8.280 nan 0.000 0.505 260 L N 0.088 121.153 121.223 -0.264 0.000 2.376 260 L HA -0.120 4.234 4.340 0.022 0.000 0.219 260 L C 1.955 178.700 176.870 -0.209 0.000 1.133 260 L CA 1.322 56.021 54.840 -0.234 0.000 0.816 260 L CB -0.572 41.419 42.059 -0.113 0.000 0.933 260 L HN 0.260 nan 8.230 nan 0.000 0.449 261 D N 0.368 120.657 120.400 -0.184 0.000 2.149 261 D HA -0.237 4.417 4.640 0.022 0.000 0.198 261 D C 1.977 178.156 176.300 -0.202 0.000 0.990 261 D CA 1.266 55.178 54.000 -0.147 0.000 0.839 261 D CB 0.259 40.999 40.800 -0.100 0.000 0.948 261 D HN 0.150 nan 8.370 nan 0.000 0.460 262 L N -1.668 119.366 121.223 -0.315 0.000 2.388 262 L HA 0.309 4.662 4.340 0.022 0.000 0.209 262 L C 0.968 177.444 176.870 -0.657 0.000 1.061 262 L CA 0.867 55.411 54.840 -0.494 0.000 0.834 262 L CB 0.028 41.714 42.059 -0.622 0.000 1.029 262 L HN 0.021 nan 8.230 nan 0.000 0.473 263 F N -0.475 119.226 119.950 -0.415 0.000 2.678 263 F HA 0.421 4.962 4.527 0.022 0.000 0.305 263 F C 1.347 176.947 175.800 -0.334 0.000 1.090 263 F CA -0.182 57.547 58.000 -0.451 0.000 1.272 263 F CB 0.078 38.563 39.000 -0.858 0.000 1.060 263 F HN 0.073 nan 8.300 nan 0.000 0.576 264 G N -0.235 108.477 108.800 -0.146 0.000 2.504 264 G HA2 0.124 4.097 3.960 0.022 0.000 0.288 264 G HA3 0.124 4.097 3.960 0.022 0.000 0.288 264 G C -1.247 173.638 174.900 -0.025 0.000 1.182 264 G CA -0.322 44.746 45.100 -0.053 0.000 0.894 264 G HN -0.038 nan 8.290 nan 0.000 0.521 265 D N 0.934 121.338 120.400 0.006 0.000 2.316 265 D HA 0.209 4.862 4.640 0.022 0.000 0.245 265 D C -1.157 175.140 176.300 -0.004 0.000 1.171 265 D CA -2.102 51.903 54.000 0.008 0.000 0.856 265 D CB 1.983 42.798 40.800 0.026 0.000 1.090 265 D HN 0.032 nan 8.370 nan 0.000 0.476 266 P HA -0.110 nan 4.420 nan 0.000 0.226 266 P C 1.077 178.374 177.300 -0.005 0.000 1.153 266 P CA 0.562 63.653 63.100 -0.015 0.000 0.777 266 P CB 0.138 31.826 31.700 -0.021 0.000 0.794 267 S N -1.335 114.366 115.700 0.001 0.000 2.481 267 S HA -0.021 4.462 4.470 0.022 0.000 0.231 267 S C 1.794 176.398 174.600 0.007 0.000 0.996 267 S CA 0.661 58.864 58.200 0.005 0.000 0.942 267 S CB -1.249 61.956 63.200 0.008 0.000 0.768 267 S HN -0.003 nan 8.310 nan 0.000 0.520 268 V N 2.385 122.304 119.914 0.009 0.000 2.492 268 V HA -0.037 4.096 4.120 0.022 0.000 0.241 268 V C 3.086 179.183 176.094 0.006 0.000 1.041 268 V CA 1.664 63.971 62.300 0.013 0.000 1.057 268 V CB -1.116 30.721 31.823 0.023 0.000 0.711 268 V HN 0.770 nan 8.190 nan 0.000 0.468 269 T N -1.525 113.028 114.554 -0.002 0.000 2.904 269 T HA 0.072 4.435 4.350 0.022 0.000 0.267 269 T C 1.716 176.412 174.700 -0.006 0.000 1.059 269 T CA 1.361 63.456 62.100 -0.009 0.000 1.137 269 T CB -0.172 68.681 68.868 -0.025 0.000 0.879 269 T HN 1.120 nan 8.240 nan 0.000 0.467 270 G N 2.092 110.889 108.800 -0.005 0.000 2.148 270 G HA2 -0.269 3.704 3.960 0.022 0.000 0.254 270 G HA3 -0.269 3.704 3.960 0.022 0.000 0.254 270 G C -0.073 174.830 174.900 0.005 0.000 0.981 270 G CA 0.561 45.660 45.100 -0.002 0.000 0.670 270 G HN 1.043 nan 8.290 nan 0.000 0.528 271 K N -0.686 119.714 120.400 0.001 0.000 2.527 271 K HA 0.750 5.083 4.320 0.022 0.000 0.260 271 K C -0.575 176.020 176.600 -0.008 0.000 0.937 271 K CA -1.441 54.851 56.287 0.008 0.000 0.826 271 K CB 1.884 34.396 32.500 0.019 0.000 1.359 271 K HN -0.048 nan 8.250 nan 0.000 0.434 272 I N 1.772 122.340 120.570 -0.003 0.000 2.519 272 I HA 0.232 4.416 4.170 0.022 0.000 0.287 272 I C 0.931 177.031 176.117 -0.028 0.000 1.047 272 I CA -0.098 61.189 61.300 -0.021 0.000 1.381 272 I CB 0.815 38.806 38.000 -0.014 0.000 1.417 272 I HN 0.863 nan 8.210 nan 0.000 0.540 273 G N 2.901 111.667 108.800 -0.056 0.000 2.390 273 G HA2 0.436 4.409 3.960 0.022 0.000 0.270 273 G HA3 0.436 4.409 3.960 0.022 0.000 0.270 273 G C 0.455 175.317 174.900 -0.064 0.000 1.211 273 G CA -0.151 44.908 45.100 -0.068 0.000 0.842 273 G HN 0.776 nan 8.290 nan 0.000 0.519 274 T N -1.363 113.160 114.554 -0.050 0.000 3.111 274 T HA 0.145 4.508 4.350 0.022 0.000 0.284 274 T C 0.765 175.423 174.700 -0.069 0.000 0.983 274 T CA -0.043 62.025 62.100 -0.053 0.000 0.900 274 T CB 0.478 69.334 68.868 -0.020 0.000 1.132 274 T HN 0.260 nan 8.240 nan 0.000 0.531 275 D N 2.059 122.421 120.400 -0.063 0.000 2.117 275 D HA 0.045 4.698 4.640 0.022 0.000 0.197 275 D C 1.846 178.066 176.300 -0.134 0.000 0.987 275 D CA 0.873 54.846 54.000 -0.045 0.000 0.829 275 D CB -0.121 40.682 40.800 0.005 0.000 0.961 275 D HN 0.451 nan 8.370 nan 0.000 0.460 276 I N 1.385 121.823 120.570 -0.220 0.000 2.202 276 I HA -0.258 3.925 4.170 0.022 0.000 0.242 276 I C 2.460 178.242 176.117 -0.559 0.000 1.091 276 I CA 0.972 61.938 61.300 -0.557 0.000 1.368 276 I CB -0.340 37.428 38.000 -0.387 0.000 1.058 276 I HN 0.047 nan 8.210 nan 0.000 0.410 277 Q N -0.028 119.596 119.800 -0.293 0.000 2.297 277 Q HA -0.148 4.206 4.340 0.022 0.000 0.204 277 Q C 0.696 176.609 176.000 -0.146 0.000 0.962 277 Q CA 1.211 56.890 55.803 -0.208 0.000 0.879 277 Q CB -0.512 28.148 28.738 -0.131 0.000 0.947 277 Q HN 0.452 nan 8.270 nan 0.000 0.462 278 D N 1.133 121.460 120.400 -0.121 0.000 2.340 278 D HA -0.011 4.642 4.640 0.022 0.000 0.220 278 D C -0.039 176.260 176.300 -0.002 0.000 1.039 278 D CA 0.212 54.185 54.000 -0.045 0.000 0.866 278 D CB -0.240 40.551 40.800 -0.014 0.000 0.913 278 D HN 0.223 nan 8.370 nan 0.000 0.523 279 N N 0.614 119.280 118.700 -0.057 0.000 2.780 279 N HA -0.163 4.590 4.740 0.022 0.000 0.248 279 N C -0.906 174.831 175.510 0.379 0.000 1.102 279 N CA 0.406 53.574 53.050 0.196 0.000 0.697 279 N CB -0.552 38.068 38.487 0.221 0.000 1.028 279 N HN -0.002 nan 8.380 nan 0.000 0.554 280 K N -0.016 120.510 120.400 0.210 0.000 2.154 280 K HA 0.229 4.562 4.320 0.022 0.000 0.264 280 K C 0.397 176.856 176.600 -0.234 0.000 1.008 280 K CA -0.379 55.956 56.287 0.080 0.000 0.937 280 K CB 0.945 33.476 32.500 0.052 0.000 1.002 280 K HN 0.303 nan 8.250 nan 0.000 0.469 281 C N 3.083 122.182 119.300 -0.335 0.000 2.756 281 C HA 0.119 4.592 4.460 0.022 0.000 0.504 281 C C 0.936 175.844 174.990 -0.138 0.000 1.028 281 C CA -0.142 58.514 59.018 -0.604 0.000 1.167 281 C CB -1.972 25.688 27.740 -0.134 0.000 1.444 281 C HN 0.636 nan 8.230 nan 0.000 0.577 282 S N 2.162 117.742 115.700 -0.199 0.000 2.592 282 S HA 0.146 4.630 4.470 0.022 0.000 0.271 282 S C 0.699 175.121 174.600 -0.296 0.000 1.326 282 S CA -0.478 57.688 58.200 -0.056 0.000 1.024 282 S CB 0.368 63.553 63.200 -0.025 0.000 0.921 282 S HN 0.891 nan 8.310 nan 0.000 0.527 283 W N 4.423 125.330 121.300 -0.656 0.000 2.325 283 W HA -0.158 4.516 4.660 0.022 0.000 0.299 283 W C 1.485 177.696 176.519 -0.513 0.000 1.215 283 W CA 1.425 58.229 57.345 -0.900 0.000 1.244 283 W CB -0.394 28.656 29.460 -0.682 0.000 1.140 283 W HN 0.737 nan 8.180 nan 0.000 0.523 284 L N -0.725 120.324 121.223 -0.291 0.000 2.012 284 L HA -0.251 4.103 4.340 0.022 0.000 0.210 284 L C 2.430 178.892 176.870 -0.680 0.000 1.073 284 L CA 1.524 56.035 54.840 -0.548 0.000 0.748 284 L CB -1.511 40.248 42.059 -0.500 0.000 0.891 284 L HN -0.061 nan 8.230 nan 0.000 0.431 285 V N -0.709 118.954 119.914 -0.418 0.000 2.453 285 V HA -0.173 3.961 4.120 0.022 0.000 0.247 285 V C 2.360 178.277 176.094 -0.296 0.000 1.048 285 V CA 1.203 63.334 62.300 -0.281 0.000 1.049 285 V CB 0.418 32.008 31.823 -0.388 0.000 0.672 285 V HN 0.181 nan 8.190 nan 0.000 0.457 286 V N 0.094 119.769 119.914 -0.397 0.000 2.295 286 V HA -0.256 3.877 4.120 0.022 0.000 0.246 286 V C 2.640 178.498 176.094 -0.392 0.000 1.049 286 V CA 2.216 64.315 62.300 -0.336 0.000 1.024 286 V CB -0.744 30.829 31.823 -0.417 0.000 0.648 286 V HN 0.532 nan 8.190 nan 0.000 0.447 287 Q N -1.140 118.269 119.800 -0.651 0.000 2.119 287 Q HA -0.191 4.163 4.340 0.022 0.000 0.201 287 Q C 2.418 178.200 176.000 -0.363 0.000 0.972 287 Q CA 1.867 57.289 55.803 -0.634 0.000 0.847 287 Q CB -1.170 26.916 28.738 -1.087 0.000 0.903 287 Q HN 0.735 nan 8.270 nan 0.000 0.433 288 C N 0.485 119.595 119.300 -0.316 0.000 2.432 288 C HA -0.078 4.395 4.460 0.022 0.000 0.277 288 C C 2.720 177.687 174.990 -0.039 0.000 1.249 288 C CA 0.436 59.389 59.018 -0.108 0.000 1.725 288 C CB -1.075 26.691 27.740 0.044 0.000 2.028 288 C HN 0.461 nan 8.230 nan 0.000 0.477 289 L N 1.065 122.260 121.223 -0.047 0.000 2.191 289 L HA -0.161 4.193 4.340 0.022 0.000 0.212 289 L C 2.830 179.706 176.870 0.009 0.000 1.103 289 L CA 1.892 56.750 54.840 0.029 0.000 0.769 289 L CB -0.627 41.466 42.059 0.057 0.000 0.908 289 L HN 0.609 nan 8.230 nan 0.000 0.438 290 Q N -0.508 119.260 119.800 -0.054 0.000 2.403 290 Q HA -0.049 4.304 4.340 0.022 0.000 0.203 290 Q C 1.705 177.683 176.000 -0.037 0.000 0.932 290 Q CA 0.473 56.248 55.803 -0.046 0.000 0.945 290 Q CB 0.192 28.887 28.738 -0.072 0.000 1.045 290 Q HN 0.410 nan 8.270 nan 0.000 0.511 291 R N 0.015 120.495 120.500 -0.033 0.000 2.394 291 R HA 0.347 4.700 4.340 0.022 0.000 0.220 291 R C 0.258 176.566 176.300 0.015 0.000 0.887 291 R CA 0.361 56.452 56.100 -0.015 0.000 1.034 291 R CB 0.799 31.082 30.300 -0.028 0.000 1.179 291 R HN 0.178 nan 8.270 nan 0.000 0.561 292 A N 1.715 124.556 122.820 0.036 0.000 2.462 292 A HA 0.220 4.553 4.320 0.022 0.000 0.243 292 A C 0.548 178.168 177.584 0.060 0.000 1.076 292 A CA -0.097 51.978 52.037 0.064 0.000 0.773 292 A CB 0.136 19.197 19.000 0.102 0.000 1.010 292 A HN 0.304 nan 8.150 nan 0.000 0.493 293 T N 0.492 115.079 114.554 0.055 0.000 2.828 293 T HA 0.380 4.743 4.350 0.022 0.000 0.290 293 T C -1.611 173.127 174.700 0.065 0.000 1.019 293 T CA -1.020 61.106 62.100 0.043 0.000 1.031 293 T CB 0.515 69.403 68.868 0.034 0.000 1.001 293 T HN 0.450 nan 8.240 nan 0.000 0.531 294 P HA -0.050 nan 4.420 nan 0.000 0.219 294 P C 1.561 178.915 177.300 0.090 0.000 1.146 294 P CA 1.800 64.926 63.100 0.044 0.000 0.808 294 P CB -0.353 31.345 31.700 -0.004 0.000 0.779 295 E N 0.877 121.116 120.200 0.065 0.000 2.072 295 E HA -0.223 4.140 4.350 0.022 0.000 0.191 295 E C 2.062 178.706 176.600 0.075 0.000 0.985 295 E CA 1.357 57.794 56.400 0.062 0.000 0.801 295 E CB -1.497 28.226 29.700 0.039 0.000 0.750 295 E HN 0.434 nan 8.360 nan 0.000 0.452 296 Q N -1.661 118.186 119.800 0.078 0.000 2.167 296 Q HA -0.055 4.299 4.340 0.022 0.000 0.202 296 Q C 2.127 178.180 176.000 0.087 0.000 0.970 296 Q CA 1.296 57.141 55.803 0.070 0.000 0.855 296 Q CB -0.291 28.486 28.738 0.067 0.000 0.911 296 Q HN 0.771 nan 8.270 nan 0.000 0.438 297 Y N 1.555 121.858 120.300 0.005 0.000 2.165 297 Y HA -0.300 4.263 4.550 0.022 0.000 0.286 297 Y C 2.245 178.146 175.900 0.002 0.000 1.155 297 Y CA 1.556 59.656 58.100 -0.000 0.000 1.164 297 Y CB 0.159 38.614 38.460 -0.009 0.000 0.978 297 Y HN 0.064 nan 8.280 nan 0.000 0.513 298 Q N 0.240 120.129 119.800 0.148 0.000 2.119 298 Q HA -0.145 4.208 4.340 0.022 0.000 0.201 298 Q C 2.460 178.447 176.000 -0.021 0.000 0.972 298 Q CA 1.712 57.554 55.803 0.064 0.000 0.847 298 Q CB -0.329 28.470 28.738 0.101 0.000 0.903 298 Q HN 0.633 nan 8.270 nan 0.000 0.433 299 I N 0.357 120.921 120.570 -0.011 0.000 2.163 299 I HA -0.310 3.874 4.170 0.022 0.000 0.243 299 I C 2.243 178.328 176.117 -0.053 0.000 1.085 299 I CA 0.821 62.106 61.300 -0.025 0.000 1.347 299 I CB -0.260 37.733 38.000 -0.012 0.000 1.044 299 I HN 0.155 nan 8.210 nan 0.000 0.408 300 L N 0.974 122.143 121.223 -0.091 0.000 2.046 300 L HA -0.220 4.133 4.340 0.022 0.000 0.208 300 L C 2.477 179.275 176.870 -0.120 0.000 1.077 300 L CA 1.866 56.645 54.840 -0.102 0.000 0.747 300 L CB -0.643 41.312 42.059 -0.173 0.000 0.896 300 L HN 0.101 nan 8.230 nan 0.000 0.432 301 K N -0.515 119.736 120.400 -0.247 0.000 2.057 301 K HA -0.197 4.136 4.320 0.022 0.000 0.207 301 K C 1.980 178.539 176.600 -0.068 0.000 1.049 301 K CA 1.782 57.945 56.287 -0.207 0.000 0.931 301 K CB -0.083 32.273 32.500 -0.239 0.000 0.714 301 K HN 0.448 nan 8.250 nan 0.000 0.440 302 E N 0.670 120.841 120.200 -0.048 0.000 2.274 302 E HA -0.093 4.271 4.350 0.022 0.000 0.194 302 E C 1.319 177.911 176.600 -0.013 0.000 0.996 302 E CA 1.286 57.674 56.400 -0.021 0.000 0.840 302 E CB -0.339 29.351 29.700 -0.016 0.000 0.772 302 E HN 0.459 nan 8.360 nan 0.000 0.491 303 N N -1.986 116.710 118.700 -0.006 0.000 2.257 303 N HA 0.079 4.832 4.740 0.022 0.000 0.200 303 N C -0.344 175.171 175.510 0.009 0.000 1.163 303 N CA -0.261 52.782 53.050 -0.011 0.000 0.891 303 N CB 0.498 38.966 38.487 -0.032 0.000 1.067 303 N HN 0.401 nan 8.380 nan 0.000 0.497 304 Y N 1.487 121.748 120.300 -0.064 0.000 2.397 304 Y HA 0.318 4.881 4.550 0.022 0.000 0.335 304 Y C 1.497 177.394 175.900 -0.004 0.000 1.213 304 Y CA 1.303 59.386 58.100 -0.029 0.000 1.391 304 Y CB 0.635 39.104 38.460 0.016 0.000 1.293 304 Y HN 0.350 nan 8.280 nan 0.000 0.557 305 G N 3.224 111.818 108.800 -0.343 0.000 2.136 305 G HA2 -0.236 3.737 3.960 0.022 0.000 0.242 305 G HA3 -0.236 3.737 3.960 0.022 0.000 0.242 305 G C -0.362 174.481 174.900 -0.096 0.000 0.989 305 G CA 0.123 45.135 45.100 -0.147 0.000 0.682 305 G HN 0.619 nan 8.290 nan 0.000 0.522 306 Q N -1.136 118.589 119.800 -0.124 0.000 2.397 306 Q HA 0.512 4.865 4.340 0.022 0.000 0.275 306 Q C 0.815 176.762 176.000 -0.089 0.000 1.090 306 Q CA -0.819 54.937 55.803 -0.079 0.000 0.809 306 Q CB 1.836 30.541 28.738 -0.055 0.000 1.362 306 Q HN 0.037 nan 8.270 nan 0.000 0.431 307 K N 0.352 120.715 120.400 -0.062 0.000 2.504 307 K HA -0.014 4.319 4.320 0.022 0.000 0.195 307 K C -0.350 176.217 176.600 -0.056 0.000 1.036 307 K CA 0.573 56.825 56.287 -0.057 0.000 0.984 307 K CB -0.191 32.287 32.500 -0.037 0.000 0.788 307 K HN 0.501 nan 8.250 nan 0.000 0.488 308 E N -0.046 120.121 120.200 -0.056 0.000 2.223 308 E HA 0.351 4.715 4.350 0.022 0.000 0.282 308 E C 1.111 177.675 176.600 -0.060 0.000 1.046 308 E CA 0.309 56.679 56.400 -0.050 0.000 0.857 308 E CB 1.223 30.897 29.700 -0.042 0.000 1.055 308 E HN 0.195 nan 8.360 nan 0.000 0.409 309 A N 4.167 126.954 122.820 -0.054 0.000 1.917 309 A HA -0.323 4.011 4.320 0.022 0.000 0.219 309 A C 1.914 179.461 177.584 -0.061 0.000 1.182 309 A CA 2.180 54.182 52.037 -0.060 0.000 0.633 309 A CB -0.557 18.414 19.000 -0.049 0.000 0.819 309 A HN 0.760 nan 8.150 nan 0.000 0.448 310 E N 0.357 120.527 120.200 -0.050 0.000 2.110 310 E HA -0.186 4.177 4.350 0.022 0.000 0.193 310 E C 1.788 178.355 176.600 -0.056 0.000 0.988 310 E CA 1.665 58.037 56.400 -0.047 0.000 0.804 310 E CB -0.319 29.360 29.700 -0.035 0.000 0.745 310 E HN 0.618 nan 8.360 nan 0.000 0.458 311 K N 0.577 120.941 120.400 -0.061 0.000 2.057 311 K HA -0.030 4.304 4.320 0.022 0.000 0.206 311 K C 2.214 178.756 176.600 -0.097 0.000 1.050 311 K CA 1.321 57.567 56.287 -0.068 0.000 0.935 311 K CB -0.172 32.291 32.500 -0.063 0.000 0.715 311 K HN 0.047 nan 8.250 nan 0.000 0.439 312 V N 1.602 121.449 119.914 -0.113 0.000 2.469 312 V HA -0.257 3.877 4.120 0.022 0.000 0.251 312 V C 2.332 178.335 176.094 -0.151 0.000 1.064 312 V CA 2.040 64.251 62.300 -0.148 0.000 1.066 312 V CB -0.677 31.059 31.823 -0.145 0.000 0.667 312 V HN 0.347 nan 8.190 nan 0.000 0.461 313 A N -0.205 122.547 122.820 -0.114 0.000 1.968 313 A HA -0.157 4.177 4.320 0.022 0.000 0.217 313 A C 2.361 179.885 177.584 -0.100 0.000 1.169 313 A CA 1.394 53.370 52.037 -0.101 0.000 0.638 313 A CB -0.400 18.559 19.000 -0.068 0.000 0.812 313 A HN 0.487 nan 8.150 nan 0.000 0.446 314 R N -0.609 119.834 120.500 -0.094 0.000 2.081 314 R HA -0.077 4.276 4.340 0.022 0.000 0.235 314 R C 1.998 178.219 176.300 -0.130 0.000 1.131 314 R CA 1.482 57.532 56.100 -0.085 0.000 0.960 314 R CB -0.491 29.771 30.300 -0.064 0.000 0.856 314 R HN 0.382 nan 8.270 nan 0.000 0.436 315 V N 1.222 121.020 119.914 -0.193 0.000 2.261 315 V HA -0.284 3.849 4.120 0.022 0.000 0.246 315 V C 2.299 178.046 176.094 -0.578 0.000 1.047 315 V CA 1.889 63.972 62.300 -0.361 0.000 1.015 315 V CB -0.487 31.137 31.823 -0.332 0.000 0.642 315 V HN 0.308 nan 8.190 nan 0.000 0.446 316 K N 0.364 120.523 120.400 -0.402 0.000 2.063 316 K HA -0.214 4.120 4.320 0.022 0.000 0.208 316 K C 2.127 178.702 176.600 -0.043 0.000 1.048 316 K CA 1.714 57.850 56.287 -0.252 0.000 0.928 316 K CB -0.356 32.033 32.500 -0.184 0.000 0.713 316 K HN 0.444 nan 8.250 nan 0.000 0.442 317 A N 0.843 123.631 122.820 -0.054 0.000 1.969 317 A HA -0.106 4.228 4.320 0.022 0.000 0.218 317 A C 1.982 179.592 177.584 0.042 0.000 1.169 317 A CA 1.095 53.144 52.037 0.019 0.000 0.635 317 A CB -0.478 18.521 19.000 -0.003 0.000 0.810 317 A HN 0.381 nan 8.150 nan 0.000 0.445 318 L N -0.962 120.253 121.223 -0.013 0.000 2.056 318 L HA -0.118 4.235 4.340 0.022 0.000 0.207 318 L C 2.280 179.264 176.870 0.190 0.000 1.078 318 L CA 1.751 56.617 54.840 0.043 0.000 0.749 318 L CB -0.926 41.127 42.059 -0.010 0.000 0.901 318 L HN 0.555 nan 8.230 nan 0.000 0.433 319 Y N 0.152 120.514 120.300 0.103 0.000 2.053 319 Y HA -0.350 4.214 4.550 0.022 0.000 0.277 319 Y C 2.592 178.592 175.900 0.167 0.000 1.159 319 Y CA 1.336 59.532 58.100 0.160 0.000 1.125 319 Y CB -0.361 38.267 38.460 0.280 0.000 0.969 319 Y HN 0.300 nan 8.280 nan 0.000 0.492 320 E N -0.092 120.339 120.200 0.385 0.000 2.097 320 E HA -0.247 4.116 4.350 0.022 0.000 0.196 320 E C 2.166 178.846 176.600 0.134 0.000 1.000 320 E CA 1.611 58.144 56.400 0.221 0.000 0.804 320 E CB -0.201 29.628 29.700 0.216 0.000 0.740 320 E HN 0.263 nan 8.360 nan 0.000 0.454 321 E N 0.463 120.737 120.200 0.124 0.000 2.204 321 E HA -0.105 4.259 4.350 0.022 0.000 0.195 321 E C 1.732 178.379 176.600 0.079 0.000 0.990 321 E CA 0.544 56.995 56.400 0.084 0.000 0.821 321 E CB -0.217 29.524 29.700 0.068 0.000 0.750 321 E HN 0.321 nan 8.360 nan 0.000 0.477 322 L N 0.550 121.835 121.223 0.103 0.000 2.591 322 L HA 0.146 4.499 4.340 0.022 0.000 0.228 322 L C 0.129 177.034 176.870 0.058 0.000 1.133 322 L CA 0.342 55.228 54.840 0.077 0.000 0.880 322 L CB -0.010 42.100 42.059 0.086 0.000 1.033 322 L HN 0.153 nan 8.230 nan 0.000 0.450 323 D N 0.105 120.543 120.400 0.064 0.000 2.705 323 D HA -0.212 4.442 4.640 0.022 0.000 0.240 323 D C 1.053 177.379 176.300 0.044 0.000 1.137 323 D CA 0.529 54.555 54.000 0.043 0.000 0.677 323 D CB -1.131 39.690 40.800 0.035 0.000 1.049 323 D HN 0.298 nan 8.370 nan 0.000 0.427 324 L N -0.862 120.391 121.223 0.050 0.000 2.131 324 L HA -0.046 4.307 4.340 0.022 0.000 0.206 324 L C -0.414 176.535 176.870 0.132 0.000 1.087 324 L CA 0.901 55.781 54.840 0.066 0.000 0.767 324 L CB -1.174 40.908 42.059 0.039 0.000 0.917 324 L HN 0.113 nan 8.230 nan 0.000 0.441 325 P HA -0.205 nan 4.420 nan 0.000 0.216 325 P C 1.526 178.878 177.300 0.087 0.000 1.153 325 P CA 1.893 65.020 63.100 0.044 0.000 0.858 325 P CB 0.033 31.636 31.700 -0.162 0.000 0.789 326 A N -0.874 121.980 122.820 0.057 0.000 1.933 326 A HA -0.145 4.188 4.320 0.022 0.000 0.218 326 A C 2.319 179.957 177.584 0.089 0.000 1.175 326 A CA 1.728 53.797 52.037 0.054 0.000 0.628 326 A CB -1.628 17.394 19.000 0.037 0.000 0.814 326 A HN 0.052 nan 8.150 nan 0.000 0.444 327 V N -1.278 118.722 119.914 0.144 0.000 2.379 327 V HA -0.193 3.940 4.120 0.022 0.000 0.245 327 V C 2.247 178.560 176.094 0.365 0.000 1.044 327 V CA 1.901 64.333 62.300 0.220 0.000 1.036 327 V CB -0.930 31.004 31.823 0.184 0.000 0.664 327 V HN 0.646 nan 8.190 nan 0.000 0.453 328 F N 0.713 120.813 119.950 0.250 0.000 2.134 328 F HA -0.198 4.343 4.527 0.022 0.000 0.299 328 F C 2.035 177.814 175.800 -0.035 0.000 1.097 328 F CA 1.843 59.868 58.000 0.042 0.000 1.264 328 F CB -0.345 38.456 39.000 -0.331 0.000 1.001 328 F HN 0.137 nan 8.300 nan 0.000 0.479 329 L N 0.638 121.758 121.223 -0.172 0.000 2.046 329 L HA -0.187 4.167 4.340 0.022 0.000 0.208 329 L C 2.418 179.169 176.870 -0.199 0.000 1.077 329 L CA 2.086 56.782 54.840 -0.239 0.000 0.747 329 L CB -1.209 40.805 42.059 -0.075 0.000 0.896 329 L HN 0.308 nan 8.230 nan 0.000 0.432 330 Q N -1.464 118.290 119.800 -0.076 0.000 2.084 330 Q HA -0.284 4.069 4.340 0.022 0.000 0.202 330 Q C 2.176 178.143 176.000 -0.054 0.000 0.978 330 Q CA 2.106 57.883 55.803 -0.044 0.000 0.844 330 Q CB -0.728 28.026 28.738 0.026 0.000 0.898 330 Q HN 0.656 nan 8.270 nan 0.000 0.426 331 Y N 0.860 121.089 120.300 -0.118 0.000 2.224 331 Y HA -0.192 4.371 4.550 0.022 0.000 0.289 331 Y C 2.080 177.865 175.900 -0.191 0.000 1.146 331 Y CA 2.169 60.204 58.100 -0.107 0.000 1.182 331 Y CB -0.150 38.269 38.460 -0.069 0.000 0.983 331 Y HN 0.344 nan 8.280 nan 0.000 0.524 332 E N -0.224 119.761 120.200 -0.358 0.000 2.085 332 E HA -0.258 4.106 4.350 0.022 0.000 0.194 332 E C 1.861 178.244 176.600 -0.362 0.000 0.994 332 E CA 1.602 57.788 56.400 -0.356 0.000 0.801 332 E CB -0.007 29.449 29.700 -0.406 0.000 0.743 332 E HN 0.469 nan 8.360 nan 0.000 0.453 333 E N 0.748 120.771 120.200 -0.296 0.000 2.047 333 E HA -0.154 4.210 4.350 0.022 0.000 0.191 333 E C 1.711 178.177 176.600 -0.224 0.000 0.987 333 E CA 1.438 57.693 56.400 -0.242 0.000 0.799 333 E CB -0.121 29.473 29.700 -0.176 0.000 0.752 333 E HN 0.297 nan 8.360 nan 0.000 0.449 334 D N -0.593 119.658 120.400 -0.248 0.000 2.144 334 D HA -0.130 4.523 4.640 0.022 0.000 0.199 334 D C 1.934 178.055 176.300 -0.297 0.000 0.984 334 D CA 1.163 55.022 54.000 -0.234 0.000 0.834 334 D CB -0.462 40.213 40.800 -0.208 0.000 0.955 334 D HN 0.057 nan 8.370 nan 0.000 0.465 335 S N -0.715 114.694 115.700 -0.485 0.000 2.355 335 S HA -0.213 4.270 4.470 0.022 0.000 0.222 335 S C 2.029 176.421 174.600 -0.346 0.000 1.031 335 S CA 0.703 58.646 58.200 -0.429 0.000 0.993 335 S CB -0.474 62.390 63.200 -0.561 0.000 0.859 335 S HN 0.276 nan 8.310 nan 0.000 0.453 336 Y N 2.252 122.130 120.300 -0.704 0.000 2.081 336 Y HA -0.160 4.403 4.550 0.022 0.000 0.280 336 Y C 2.670 178.265 175.900 -0.508 0.000 1.163 336 Y CA 2.136 59.674 58.100 -0.937 0.000 1.135 336 Y CB -0.836 37.046 38.460 -0.964 0.000 0.970 336 Y HN 0.301 nan 8.280 nan 0.000 0.498 337 S N -1.176 114.360 115.700 -0.273 0.000 2.382 337 S HA -0.259 4.224 4.470 0.022 0.000 0.228 337 S C 1.767 176.235 174.600 -0.220 0.000 1.027 337 S CA 1.499 59.559 58.200 -0.234 0.000 0.991 337 S CB -0.628 62.502 63.200 -0.116 0.000 0.823 337 S HN 0.693 nan 8.310 nan 0.000 0.469 338 H N 1.528 120.436 119.070 -0.270 0.000 2.326 338 H HA 0.055 4.624 4.556 0.022 0.000 0.301 338 H C 1.786 176.980 175.328 -0.222 0.000 1.081 338 H CA 1.365 57.290 56.048 -0.205 0.000 1.334 338 H CB -0.300 29.362 29.762 -0.166 0.000 1.385 338 H HN 0.198 nan 8.280 nan 0.000 0.504 339 I N 0.127 120.487 120.570 -0.351 0.000 2.361 339 I HA -0.223 3.960 4.170 0.022 0.000 0.251 339 I C 2.027 177.896 176.117 -0.413 0.000 1.133 339 I CA 1.018 62.085 61.300 -0.389 0.000 1.413 339 I CB -0.892 36.925 38.000 -0.305 0.000 1.073 339 I HN 0.393 nan 8.210 nan 0.000 0.424 340 M N 0.175 119.486 119.600 -0.481 0.000 2.200 340 M HA -0.020 4.473 4.480 0.022 0.000 0.265 340 M C 2.455 178.572 176.300 -0.304 0.000 1.066 340 M CA 1.375 56.420 55.300 -0.424 0.000 1.127 340 M CB -1.224 31.068 32.600 -0.514 0.000 1.379 340 M HN 0.227 nan 8.290 nan 0.000 0.420 341 A N 0.445 123.093 122.820 -0.286 0.000 1.933 341 A HA -0.106 4.227 4.320 0.022 0.000 0.218 341 A C 2.261 179.701 177.584 -0.240 0.000 1.175 341 A CA 1.231 53.132 52.037 -0.228 0.000 0.628 341 A CB -0.812 18.082 19.000 -0.178 0.000 0.814 341 A HN 0.470 nan 8.150 nan 0.000 0.444 342 L N -0.877 120.171 121.223 -0.291 0.000 2.109 342 L HA -0.072 4.282 4.340 0.022 0.000 0.207 342 L C 2.373 179.134 176.870 -0.181 0.000 1.086 342 L CA 0.749 55.474 54.840 -0.191 0.000 0.760 342 L CB -0.450 41.462 42.059 -0.246 0.000 0.910 342 L HN 0.340 nan 8.230 nan 0.000 0.437 343 I N -0.125 120.284 120.570 -0.268 0.000 2.208 343 I HA -0.292 3.891 4.170 0.022 0.000 0.245 343 I C 2.710 178.706 176.117 -0.202 0.000 1.097 343 I CA 1.263 62.393 61.300 -0.282 0.000 1.363 343 I CB -0.252 37.609 38.000 -0.231 0.000 1.051 343 I HN 0.160 nan 8.210 nan 0.000 0.413 344 E N -0.223 119.864 120.200 -0.189 0.000 2.110 344 E HA -0.301 4.062 4.350 0.022 0.000 0.193 344 E C 1.945 178.427 176.600 -0.197 0.000 0.988 344 E CA 1.339 57.640 56.400 -0.165 0.000 0.804 344 E CB -0.401 29.205 29.700 -0.157 0.000 0.745 344 E HN 0.620 nan 8.360 nan 0.000 0.458 345 Q N -1.673 117.967 119.800 -0.267 0.000 2.083 345 Q HA -0.078 4.276 4.340 0.022 0.000 0.198 345 Q C 1.260 176.967 176.000 -0.488 0.000 0.969 345 Q CA 1.501 57.037 55.803 -0.445 0.000 0.838 345 Q CB 0.068 28.395 28.738 -0.685 0.000 0.900 345 Q HN 0.612 nan 8.270 nan 0.000 0.436 346 Y N -2.121 118.062 120.300 -0.195 0.000 2.471 346 Y HA 0.373 4.936 4.550 0.022 0.000 0.249 346 Y C 1.709 177.478 175.900 -0.218 0.000 1.116 346 Y CA 0.031 58.013 58.100 -0.198 0.000 1.240 346 Y CB 0.590 38.905 38.460 -0.241 0.000 1.251 346 Y HN 0.178 nan 8.280 nan 0.000 0.527 347 A N 1.234 123.987 122.820 -0.112 0.000 1.898 347 A HA 0.119 4.453 4.320 0.022 0.000 0.216 347 A C 1.603 179.231 177.584 0.073 0.000 1.181 347 A CA 0.847 52.848 52.037 -0.059 0.000 0.620 347 A CB -0.980 18.023 19.000 0.004 0.000 0.819 347 A HN 0.239 nan 8.150 nan 0.000 0.442 348 A N 0.529 123.360 122.820 0.019 0.000 2.540 348 A HA 0.396 4.729 4.320 0.022 0.000 0.239 348 A C -0.963 176.638 177.584 0.029 0.000 1.061 348 A CA -0.172 51.876 52.037 0.018 0.000 0.758 348 A CB -0.099 18.893 19.000 -0.013 0.000 0.991 348 A HN 0.363 nan 8.150 nan 0.000 0.502 349 P HA 0.187 nan 4.420 nan 0.000 0.262 349 P C -0.164 177.146 177.300 0.015 0.000 1.304 349 P CA 0.024 63.132 63.100 0.014 0.000 0.859 349 P CB -0.035 31.668 31.700 0.005 0.000 1.310 350 L N 1.323 122.573 121.223 0.046 0.000 2.452 350 L HA 0.246 4.599 4.340 0.022 0.000 0.267 350 L C -1.963 174.935 176.870 0.046 0.000 1.188 350 L CA -2.101 52.761 54.840 0.036 0.000 0.821 350 L CB -0.526 41.587 42.059 0.090 0.000 1.102 350 L HN -0.191 nan 8.230 nan 0.000 0.470 351 P HA 0.097 nan 4.420 nan 0.000 0.267 351 P C -2.108 175.212 177.300 0.033 0.000 1.209 351 P CA -1.133 61.957 63.100 -0.018 0.000 0.763 351 P CB 0.229 31.887 31.700 -0.070 0.000 0.816 352 P HA -0.220 nan 4.420 nan 0.000 0.218 352 P C 1.253 178.606 177.300 0.087 0.000 1.146 352 P CA 1.566 64.755 63.100 0.148 0.000 0.813 352 P CB -0.278 31.458 31.700 0.060 0.000 0.778 353 A N -0.690 122.131 122.820 0.001 0.000 2.024 353 A HA -0.168 4.165 4.320 0.022 0.000 0.220 353 A C 2.315 179.849 177.584 -0.084 0.000 1.164 353 A CA 1.546 53.564 52.037 -0.032 0.000 0.643 353 A CB -1.653 17.319 19.000 -0.047 0.000 0.806 353 A HN 0.071 nan 8.150 nan 0.000 0.451 354 V N -1.274 118.528 119.914 -0.186 0.000 2.295 354 V HA -0.258 3.876 4.120 0.022 0.000 0.246 354 V C 2.275 178.147 176.094 -0.370 0.000 1.049 354 V CA 2.247 64.325 62.300 -0.371 0.000 1.024 354 V CB -0.855 30.579 31.823 -0.648 0.000 0.648 354 V HN 0.655 nan 8.190 nan 0.000 0.447 355 F N -0.698 119.223 119.950 -0.049 0.000 2.259 355 F HA -0.026 4.514 4.527 0.021 0.000 0.298 355 F C 2.084 177.865 175.800 -0.031 0.000 1.088 355 F CA 0.980 58.956 58.000 -0.041 0.000 1.358 355 F CB -0.411 38.553 39.000 -0.060 0.000 1.040 355 F HN 0.056 nan 8.300 nan 0.000 0.505 356 L N -0.415 120.879 121.223 0.118 0.000 2.156 356 L HA -0.049 4.304 4.340 0.022 0.000 0.208 356 L C 2.697 179.604 176.870 0.062 0.000 1.095 356 L CA 1.155 56.034 54.840 0.066 0.000 0.770 356 L CB -1.147 40.932 42.059 0.033 0.000 0.914 356 L HN 0.232 nan 8.230 nan 0.000 0.439 357 G N -0.176 108.640 108.800 0.027 0.000 2.403 357 G HA2 -0.161 3.812 3.960 0.022 0.000 0.216 357 G HA3 -0.161 3.812 3.960 0.022 0.000 0.216 357 G C 1.653 176.583 174.900 0.049 0.000 1.154 357 G CA 0.231 45.343 45.100 0.020 0.000 0.784 357 G HN 0.166 nan 8.290 nan 0.000 0.538 358 L N 0.587 121.844 121.223 0.056 0.000 2.017 358 L HA -0.063 4.290 4.340 0.022 0.000 0.208 358 L C 3.411 180.394 176.870 0.188 0.000 1.073 358 L CA 1.212 56.120 54.840 0.113 0.000 0.745 358 L CB -0.300 41.844 42.059 0.141 0.000 0.894 358 L HN 0.308 nan 8.230 nan 0.000 0.432 359 A N -0.001 122.940 122.820 0.203 0.000 1.883 359 A HA -0.311 4.022 4.320 0.022 0.000 0.217 359 A C 2.245 180.051 177.584 0.371 0.000 1.186 359 A CA 2.086 54.315 52.037 0.320 0.000 0.624 359 A CB -0.622 18.490 19.000 0.187 0.000 0.822 359 A HN 0.374 nan 8.150 nan 0.000 0.444 360 R N -0.039 120.604 120.500 0.237 0.000 2.113 360 R HA -0.212 4.142 4.340 0.022 0.000 0.244 360 R C 1.968 178.374 176.300 0.176 0.000 1.142 360 R CA 2.478 58.689 56.100 0.186 0.000 0.953 360 R CB -0.498 29.869 30.300 0.111 0.000 0.860 360 R HN 0.388 nan 8.270 nan 0.000 0.438 361 K N 0.118 120.612 120.400 0.157 0.000 2.097 361 K HA -0.010 4.324 4.320 0.022 0.000 0.205 361 K C 1.921 178.630 176.600 0.181 0.000 1.050 361 K CA 1.742 58.111 56.287 0.136 0.000 0.938 361 K CB -0.202 32.355 32.500 0.095 0.000 0.718 361 K HN 0.573 nan 8.250 nan 0.000 0.442 362 I N -3.228 117.475 120.570 0.221 0.000 3.035 362 I HA -0.006 4.178 4.170 0.022 0.000 0.271 362 I C 0.633 176.819 176.117 0.116 0.000 1.190 362 I CA 0.639 62.076 61.300 0.228 0.000 1.472 362 I CB -0.093 38.075 38.000 0.280 0.000 1.116 362 I HN -0.065 nan 8.210 nan 0.000 0.443 363 Y N 2.186 122.604 120.300 0.197 0.000 2.495 363 Y HA 0.213 4.777 4.550 0.022 0.000 0.293 363 Y C 1.521 177.440 175.900 0.032 0.000 1.186 363 Y CA -0.186 57.957 58.100 0.072 0.000 1.266 363 Y CB -0.523 37.880 38.460 -0.094 0.000 1.101 363 Y HN -0.031 nan 8.280 nan 0.000 0.517 364 K N 0.000 120.506 120.400 0.176 0.000 2.780 364 K HA 0.000 4.333 4.320 0.022 0.000 0.191 364 K CA 0.000 56.355 56.287 0.113 0.000 0.838 364 K CB 0.000 32.566 32.500 0.109 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543