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 1t4d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNVGFIGWR GMVGSVLMQR MVEERDFDAI RPVFFSTSQL GQAAPSFGGT DATA SEQUENCE TGTLQDAFDL EALKALDIIV TCQGGDYTNE IYPKLRESGW QGYWIDAASS DATA SEQUENCE LRMKDDAIII LDPVNQDVIT DGLNNGIRTF VGGNCTVSLM LMSLGGLFAN DATA SEQUENCE DLVDWVSVAT YQAASGGGAR HMRELLTQMG HLYGHVADEL ATPSSAILDI DATA SEQUENCE ERKVTTLTRS GELPVDNFGV PLAGSLIPWI DKQLDNGQSR EEWKGQAETN DATA SEQUENCE KILNTSSVIP VDGLCVRVGA LRCHSQAFTI KLKKDVSIPT VEELLAAHNP DATA SEQUENCE WAKVVPNDRE ITMRELTPAA VTGTLTTPVG RLRKLNMGPE FLSAFTVGDQ DATA SEQUENCE LLWGAAEPLR RMLRQLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 Q N 1.651 121.477 119.800 0.044 0.000 2.340 2 Q HA 0.334 4.673 4.340 -0.002 0.000 0.249 2 Q C -0.697 175.333 176.000 0.051 0.000 0.957 2 Q CA 0.151 55.985 55.803 0.052 0.000 0.882 2 Q CB 0.591 29.360 28.738 0.051 0.000 1.235 2 Q HN 0.526 nan 8.270 nan 0.000 0.439 3 N N 0.357 119.093 118.700 0.060 0.000 2.420 3 N HA 0.256 4.995 4.740 -0.002 0.000 0.249 3 N C -1.067 174.455 175.510 0.021 0.000 1.033 3 N CA -0.222 52.857 53.050 0.049 0.000 0.944 3 N CB 1.176 39.704 38.487 0.068 0.000 1.113 3 N HN 0.146 nan 8.380 nan 0.000 0.502 4 V N 1.270 121.153 119.914 -0.052 0.000 2.370 4 V HA 0.616 4.734 4.120 -0.002 0.000 0.283 4 V C 0.849 176.696 176.094 -0.412 0.000 1.023 4 V CA -0.921 61.236 62.300 -0.239 0.000 0.857 4 V CB 1.308 32.941 31.823 -0.318 0.000 0.985 4 V HN 0.711 nan 8.190 nan 0.000 0.443 5 G N 3.661 112.230 108.800 -0.385 0.000 2.332 5 G HA2 0.625 4.584 3.960 -0.002 0.000 0.310 5 G HA3 0.625 4.584 3.960 -0.002 0.000 0.310 5 G C -1.133 173.417 174.900 -0.583 0.000 1.123 5 G CA -0.237 44.700 45.100 -0.271 0.000 0.873 5 G HN 0.419 nan 8.290 nan 0.000 0.460 6 F N 2.164 122.092 119.950 -0.037 0.000 2.444 6 F HA 0.489 5.015 4.527 -0.002 0.000 0.342 6 F C 0.038 175.947 175.800 0.181 0.000 1.121 6 F CA -0.986 57.011 58.000 -0.005 0.000 0.997 6 F CB 1.992 40.946 39.000 -0.077 0.000 1.130 6 F HN 0.078 nan 8.300 nan 0.000 0.454 7 I N 2.256 122.945 120.570 0.198 0.000 2.433 7 I HA 0.395 4.563 4.170 -0.002 0.000 0.292 7 I C 0.795 176.959 176.117 0.079 0.000 1.001 7 I CA -0.975 60.358 61.300 0.055 0.000 1.119 7 I CB 0.980 38.740 38.000 -0.400 0.000 1.289 7 I HN 0.780 nan 8.210 nan 0.000 0.438 8 G N 6.019 114.857 108.800 0.064 0.000 2.221 8 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.265 8 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.265 8 G C 0.572 175.482 174.900 0.017 0.000 1.041 8 G CA 0.491 45.558 45.100 -0.056 0.000 0.807 8 G HN 0.873 nan 8.290 nan 0.000 0.502 9 W N -0.161 121.205 121.300 0.111 0.000 3.077 9 W HA 0.113 4.772 4.660 -0.002 0.000 0.245 9 W C 1.306 177.879 176.519 0.090 0.000 1.316 9 W CA 0.528 57.957 57.345 0.140 0.000 1.537 9 W CB -0.668 28.964 29.460 0.285 0.000 1.131 9 W HN 0.542 nan 8.180 nan 0.000 0.695 10 R N 0.667 120.794 120.500 -0.622 0.000 2.334 10 R HA 0.305 4.643 4.340 -0.002 0.000 0.212 10 R C 1.373 177.509 176.300 -0.274 0.000 0.897 10 R CA 0.487 56.229 56.100 -0.597 0.000 1.056 10 R CB -0.533 29.239 30.300 -0.880 0.000 1.046 10 R HN -0.021 nan 8.270 nan 0.000 0.513 11 G N 0.876 109.565 108.800 -0.185 0.000 2.621 11 G HA2 0.105 4.064 3.960 -0.002 0.000 0.271 11 G HA3 0.105 4.064 3.960 -0.002 0.000 0.271 11 G C 0.557 175.414 174.900 -0.071 0.000 1.236 11 G CA -0.617 44.420 45.100 -0.106 0.000 0.958 11 G HN 0.066 nan 8.290 nan 0.000 0.512 12 M N -0.332 119.238 119.600 -0.050 0.000 2.067 12 M HA -0.122 4.357 4.480 -0.002 0.000 0.260 12 M C 2.423 178.702 176.300 -0.036 0.000 1.069 12 M CA 1.648 56.925 55.300 -0.039 0.000 1.117 12 M CB -0.280 32.303 32.600 -0.027 0.000 1.334 12 M HN 0.256 nan 8.290 nan 0.000 0.407 13 V N 0.292 120.188 119.914 -0.030 0.000 2.343 13 V HA -0.184 3.934 4.120 -0.002 0.000 0.247 13 V C 2.571 178.656 176.094 -0.016 0.000 1.051 13 V CA 2.025 64.308 62.300 -0.028 0.000 1.036 13 V CB -1.672 30.139 31.823 -0.020 0.000 0.654 13 V HN 0.750 nan 8.190 nan 0.000 0.451 14 G N -0.758 108.043 108.800 0.001 0.000 2.432 14 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.219 14 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.219 14 G C 1.811 176.741 174.900 0.051 0.000 1.135 14 G CA 1.133 46.265 45.100 0.053 0.000 0.767 14 G HN 0.519 nan 8.290 nan 0.000 0.550 15 S N -0.186 115.512 115.700 -0.003 0.000 2.387 15 S HA -0.055 4.414 4.470 -0.002 0.000 0.226 15 S C 2.493 177.063 174.600 -0.051 0.000 1.026 15 S CA 0.883 59.069 58.200 -0.023 0.000 0.972 15 S CB -0.071 63.100 63.200 -0.048 0.000 0.814 15 S HN 0.190 nan 8.310 nan 0.000 0.477 16 V N 2.016 121.898 119.914 -0.054 0.000 2.358 16 V HA -0.127 3.992 4.120 -0.002 0.000 0.246 16 V C 2.257 178.297 176.094 -0.090 0.000 1.047 16 V CA 1.422 63.675 62.300 -0.078 0.000 1.035 16 V CB -0.657 31.116 31.823 -0.083 0.000 0.658 16 V HN 0.367 nan 8.190 nan 0.000 0.452 17 L N -0.299 120.885 121.223 -0.065 0.000 2.013 17 L HA -0.198 4.140 4.340 -0.002 0.000 0.212 17 L C 2.358 179.178 176.870 -0.083 0.000 1.073 17 L CA 2.217 57.016 54.840 -0.069 0.000 0.753 17 L CB -0.643 41.411 42.059 -0.008 0.000 0.890 17 L HN 0.181 nan 8.230 nan 0.000 0.432 18 M N -0.912 118.666 119.600 -0.037 0.000 2.149 18 M HA -0.243 4.236 4.480 -0.002 0.000 0.261 18 M C 2.298 178.515 176.300 -0.139 0.000 1.064 18 M CA 1.770 57.047 55.300 -0.039 0.000 1.102 18 M CB -1.415 31.165 32.600 -0.034 0.000 1.369 18 M HN 0.545 nan 8.290 nan 0.000 0.408 19 Q N -0.069 119.637 119.800 -0.157 0.000 2.079 19 Q HA -0.159 4.180 4.340 -0.002 0.000 0.200 19 Q C 2.172 178.097 176.000 -0.125 0.000 0.974 19 Q CA 1.189 56.898 55.803 -0.157 0.000 0.840 19 Q CB 0.146 28.806 28.738 -0.129 0.000 0.898 19 Q HN 0.311 nan 8.270 nan 0.000 0.430 20 R N -0.044 120.376 120.500 -0.133 0.000 2.092 20 R HA -0.018 4.320 4.340 -0.002 0.000 0.231 20 R C 2.183 178.390 176.300 -0.155 0.000 1.119 20 R CA 1.187 57.201 56.100 -0.143 0.000 0.970 20 R CB -0.455 29.738 30.300 -0.177 0.000 0.864 20 R HN 0.444 nan 8.270 nan 0.000 0.440 21 M N 0.147 119.627 119.600 -0.200 0.000 2.229 21 M HA -0.115 4.363 4.480 -0.002 0.000 0.264 21 M C 2.176 178.351 176.300 -0.208 0.000 1.063 21 M CA 1.177 56.284 55.300 -0.322 0.000 1.114 21 M CB -0.113 32.093 32.600 -0.657 0.000 1.387 21 M HN -0.120 nan 8.290 nan 0.000 0.420 22 V N 0.094 119.980 119.914 -0.047 0.000 2.407 22 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 22 V C 1.956 178.055 176.094 0.009 0.000 1.041 22 V CA 1.651 63.992 62.300 0.068 0.000 1.040 22 V CB -0.607 31.238 31.823 0.036 0.000 0.671 22 V HN 0.447 nan 8.190 nan 0.000 0.455 23 E N 0.049 120.227 120.200 -0.036 0.000 2.085 23 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 23 E C 1.890 178.475 176.600 -0.026 0.000 0.994 23 E CA 1.312 57.693 56.400 -0.031 0.000 0.801 23 E CB -0.025 29.646 29.700 -0.048 0.000 0.743 23 E HN 0.516 nan 8.360 nan 0.000 0.453 24 E N 0.053 120.223 120.200 -0.049 0.000 2.465 24 E HA 0.066 4.415 4.350 -0.002 0.000 0.191 24 E C -0.195 176.382 176.600 -0.038 0.000 1.053 24 E CA -0.065 56.308 56.400 -0.044 0.000 0.869 24 E CB 0.241 29.901 29.700 -0.067 0.000 0.977 24 E HN 0.162 nan 8.360 nan 0.000 0.483 25 R N 1.073 121.561 120.500 -0.020 0.000 3.416 25 R HA -0.156 4.183 4.340 -0.002 0.000 0.263 25 R C -0.315 175.971 176.300 -0.023 0.000 1.053 25 R CA 0.510 56.622 56.100 0.019 0.000 0.705 25 R CB -1.354 28.967 30.300 0.035 0.000 1.124 25 R HN 0.103 nan 8.270 nan 0.000 0.444 26 D N -0.615 119.696 120.400 -0.150 0.000 2.371 26 D HA -0.064 4.575 4.640 -0.002 0.000 0.221 26 D C 1.082 177.252 176.300 -0.216 0.000 0.986 26 D CA 0.836 54.705 54.000 -0.219 0.000 0.899 26 D CB -0.039 40.566 40.800 -0.325 0.000 0.902 26 D HN 0.315 nan 8.370 nan 0.000 0.530 27 F N 0.914 120.890 119.950 0.044 0.000 2.743 27 F HA 0.036 4.562 4.527 -0.002 0.000 0.297 27 F C 1.788 177.624 175.800 0.060 0.000 1.131 27 F CA 0.223 58.265 58.000 0.069 0.000 1.426 27 F CB 0.132 39.184 39.000 0.086 0.000 1.116 27 F HN -0.153 nan 8.300 nan 0.000 0.583 28 D N 0.170 120.681 120.400 0.185 0.000 2.149 28 D HA -0.038 4.600 4.640 -0.002 0.000 0.201 28 D C 2.096 178.450 176.300 0.091 0.000 0.972 28 D CA 1.178 55.252 54.000 0.124 0.000 0.835 28 D CB -0.255 40.596 40.800 0.084 0.000 0.966 28 D HN 0.222 nan 8.370 nan 0.000 0.476 29 A N 0.505 123.367 122.820 0.070 0.000 2.337 29 A HA 0.324 4.642 4.320 -0.002 0.000 0.227 29 A C 0.951 178.571 177.584 0.059 0.000 1.259 29 A CA -0.188 51.879 52.037 0.050 0.000 0.870 29 A CB -0.574 18.440 19.000 0.024 0.000 0.927 29 A HN 0.360 nan 8.150 nan 0.000 0.497 30 I N -5.299 115.329 120.570 0.097 0.000 3.095 30 I HA 0.581 4.750 4.170 -0.002 0.000 0.310 30 I C -0.947 175.250 176.117 0.132 0.000 1.196 30 I CA -1.417 59.946 61.300 0.106 0.000 0.985 30 I CB 1.912 39.984 38.000 0.121 0.000 1.250 30 I HN -0.140 nan 8.210 nan 0.000 0.446 31 R N 2.997 123.558 120.500 0.101 0.000 2.369 31 R HA 0.414 4.753 4.340 -0.002 0.000 0.310 31 R C -2.569 173.778 176.300 0.078 0.000 1.141 31 R CA -1.578 54.572 56.100 0.084 0.000 1.116 31 R CB 0.644 30.977 30.300 0.054 0.000 1.135 31 R HN 0.437 nan 8.270 nan 0.000 0.529 32 P HA 0.090 nan 4.420 nan 0.000 0.276 32 P C -0.487 176.696 177.300 -0.194 0.000 1.230 32 P CA -0.215 62.904 63.100 0.030 0.000 0.776 32 P CB 1.548 33.307 31.700 0.098 0.000 0.888 33 V N 4.521 124.269 119.914 -0.276 0.000 2.443 33 V HA 0.336 4.454 4.120 -0.002 0.000 0.293 33 V C -0.196 175.694 176.094 -0.340 0.000 1.021 33 V CA -0.441 61.725 62.300 -0.224 0.000 0.848 33 V CB 0.861 32.678 31.823 -0.010 0.000 0.998 33 V HN 0.335 nan 8.190 nan 0.000 0.424 34 F N 4.591 124.446 119.950 -0.158 0.000 2.410 34 F HA 0.685 5.211 4.527 -0.002 0.000 0.349 34 F C -0.021 175.697 175.800 -0.136 0.000 1.117 34 F CA -0.364 57.497 58.000 -0.233 0.000 1.104 34 F CB 0.993 39.547 39.000 -0.743 0.000 1.122 34 F HN 0.286 nan 8.300 nan 0.000 0.483 35 F N 1.040 121.154 119.950 0.274 0.000 2.497 35 F HA 0.702 5.228 4.527 -0.002 0.000 0.331 35 F C 0.280 176.316 175.800 0.394 0.000 1.060 35 F CA -0.662 57.491 58.000 0.255 0.000 0.989 35 F CB 1.998 41.057 39.000 0.098 0.000 1.245 35 F HN 0.402 nan 8.300 nan 0.000 0.486 36 S N -1.429 114.497 115.700 0.376 0.000 2.588 36 S HA 0.429 4.898 4.470 -0.002 0.000 0.269 36 S C -0.102 174.604 174.600 0.177 0.000 1.157 36 S CA 0.030 58.375 58.200 0.241 0.000 0.824 36 S CB 1.310 64.640 63.200 0.217 0.000 1.126 36 S HN 0.780 nan 8.310 nan 0.000 0.464 37 T N -1.008 113.639 114.554 0.155 0.000 3.015 37 T HA 0.276 4.625 4.350 -0.002 0.000 0.250 37 T C 1.303 176.134 174.700 0.218 0.000 1.057 37 T CA 0.831 63.098 62.100 0.278 0.000 1.066 37 T CB -0.086 68.997 68.868 0.358 0.000 0.959 37 T HN 0.622 nan 8.240 nan 0.000 0.488 38 S N 0.632 116.414 115.700 0.136 0.000 2.140 38 S HA 0.232 4.701 4.470 -0.002 0.000 0.218 38 S C 0.243 174.898 174.600 0.093 0.000 1.282 38 S CA -0.514 57.743 58.200 0.094 0.000 1.050 38 S CB -0.098 63.132 63.200 0.049 0.000 0.907 38 S HN 0.527 nan 8.310 nan 0.000 0.420 39 Q N 1.004 120.843 119.800 0.066 0.000 2.255 39 Q HA 0.215 4.554 4.340 -0.002 0.000 0.280 39 Q C -0.771 175.270 176.000 0.068 0.000 1.068 39 Q CA -0.182 55.656 55.803 0.059 0.000 0.911 39 Q CB 0.121 28.883 28.738 0.039 0.000 1.157 39 Q HN 0.370 nan 8.270 nan 0.000 0.380 40 L N -0.439 120.822 121.223 0.064 0.000 2.332 40 L HA 0.826 5.165 4.340 -0.002 0.000 0.269 40 L C 1.114 177.999 176.870 0.026 0.000 1.016 40 L CA -0.093 54.778 54.840 0.052 0.000 0.809 40 L CB 0.511 42.609 42.059 0.065 0.000 1.280 40 L HN 0.649 nan 8.230 nan 0.000 0.447 41 G N -1.238 107.564 108.800 0.004 0.000 2.284 41 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.247 41 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.247 41 G C 0.385 175.279 174.900 -0.011 0.000 1.012 41 G CA 0.373 45.469 45.100 -0.006 0.000 0.618 41 G HN 0.818 nan 8.290 nan 0.000 0.521 42 Q N 0.829 120.628 119.800 -0.002 0.000 2.443 42 Q HA 0.615 4.953 4.340 -0.002 0.000 0.232 42 Q C 0.943 176.928 176.000 -0.025 0.000 1.026 42 Q CA -0.166 55.632 55.803 -0.009 0.000 0.924 42 Q CB 0.765 29.505 28.738 0.003 0.000 1.256 42 Q HN 0.916 nan 8.270 nan 0.000 0.519 43 A N 0.787 123.582 122.820 -0.042 0.000 2.536 43 A HA 0.346 4.665 4.320 -0.002 0.000 0.234 43 A C -0.138 177.385 177.584 -0.102 0.000 1.076 43 A CA 0.468 52.462 52.037 -0.072 0.000 0.769 43 A CB -0.081 18.869 19.000 -0.082 0.000 1.020 43 A HN 0.732 nan 8.150 nan 0.000 0.508 44 A N 1.894 124.622 122.820 -0.154 0.000 2.306 44 A HA 0.752 5.071 4.320 -0.002 0.000 0.330 44 A C -2.029 175.276 177.584 -0.465 0.000 1.146 44 A CA -1.658 50.216 52.037 -0.271 0.000 0.827 44 A CB 0.027 18.930 19.000 -0.161 0.000 1.178 44 A HN 0.777 nan 8.150 nan 0.000 0.490 45 P HA 0.059 nan 4.420 nan 0.000 0.270 45 P C 0.497 177.220 177.300 -0.961 0.000 1.223 45 P CA 0.133 62.589 63.100 -1.072 0.000 0.785 45 P CB 0.832 31.458 31.700 -1.790 0.000 0.923 46 S N -0.345 114.882 115.700 -0.789 0.000 2.671 46 S HA 0.024 4.493 4.470 -0.002 0.000 0.220 46 S C 1.235 175.623 174.600 -0.352 0.000 0.951 46 S CA -0.264 57.665 58.200 -0.452 0.000 0.932 46 S CB -0.982 62.068 63.200 -0.250 0.000 0.777 46 S HN 0.222 nan 8.310 nan 0.000 0.508 47 F N 2.478 122.189 119.950 -0.398 0.000 2.146 47 F HA 0.224 4.750 4.527 -0.002 0.000 0.298 47 F C 2.502 177.950 175.800 -0.587 0.000 1.096 47 F CA 0.333 58.083 58.000 -0.418 0.000 1.275 47 F CB -1.367 37.315 39.000 -0.530 0.000 1.008 47 F HN 0.428 nan 8.300 nan 0.000 0.480 48 G N -1.273 107.172 108.800 -0.591 0.000 2.813 48 G HA2 0.306 4.265 3.960 -0.002 0.000 0.209 48 G HA3 0.306 4.265 3.960 -0.002 0.000 0.209 48 G C 1.788 176.617 174.900 -0.118 0.000 1.150 48 G CA 0.577 45.415 45.100 -0.436 0.000 0.785 48 G HN 0.698 nan 8.290 nan 0.000 0.535 49 G N -0.363 108.355 108.800 -0.137 0.000 2.377 49 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.250 49 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.250 49 G C 0.810 175.670 174.900 -0.067 0.000 1.039 49 G CA 0.837 45.895 45.100 -0.070 0.000 0.625 49 G HN 0.736 nan 8.290 nan 0.000 0.526 50 T N 1.449 115.971 114.554 -0.054 0.000 2.856 50 T HA 0.372 4.721 4.350 -0.002 0.000 0.329 50 T C 1.506 176.167 174.700 -0.066 0.000 1.094 50 T CA 1.306 63.384 62.100 -0.035 0.000 1.112 50 T CB 0.819 69.687 68.868 -0.000 0.000 1.009 50 T HN 1.081 nan 8.240 nan 0.000 0.550 51 T N -1.091 113.434 114.554 -0.048 0.000 3.275 51 T HA 0.471 4.820 4.350 -0.002 0.000 0.265 51 T C 0.842 175.512 174.700 -0.050 0.000 0.978 51 T CA -0.550 61.516 62.100 -0.056 0.000 0.923 51 T CB -0.064 68.779 68.868 -0.041 0.000 1.126 51 T HN 0.635 nan 8.240 nan 0.000 0.538 52 G N 1.295 110.066 108.800 -0.048 0.000 2.508 52 G HA2 0.600 4.559 3.960 -0.002 0.000 0.278 52 G HA3 0.600 4.559 3.960 -0.002 0.000 0.278 52 G C -0.215 174.651 174.900 -0.057 0.000 1.389 52 G CA -0.191 44.883 45.100 -0.043 0.000 1.050 52 G HN 0.697 nan 8.290 nan 0.000 0.522 53 T N -2.696 111.822 114.554 -0.060 0.000 2.896 53 T HA 0.572 4.921 4.350 -0.002 0.000 0.297 53 T C -0.285 174.368 174.700 -0.078 0.000 1.108 53 T CA -0.846 61.217 62.100 -0.062 0.000 1.004 53 T CB 1.269 70.106 68.868 -0.052 0.000 1.159 53 T HN 0.376 nan 8.240 nan 0.000 0.499 54 L N 2.642 123.838 121.223 -0.045 0.000 2.462 54 L HA 0.259 4.598 4.340 -0.002 0.000 0.272 54 L C 0.862 177.657 176.870 -0.125 0.000 1.166 54 L CA -0.640 54.180 54.840 -0.034 0.000 0.880 54 L CB 0.242 42.353 42.059 0.086 0.000 1.142 54 L HN 0.576 nan 8.230 nan 0.000 0.473 55 Q N 1.839 121.429 119.800 -0.351 0.000 2.171 55 Q HA 0.218 4.557 4.340 -0.002 0.000 0.217 55 Q C -0.534 175.391 176.000 -0.124 0.000 0.995 55 Q CA -0.522 55.036 55.803 -0.409 0.000 0.979 55 Q CB 1.009 29.152 28.738 -0.992 0.000 1.152 55 Q HN 0.436 nan 8.270 nan 0.000 0.525 56 D N -0.073 120.371 120.400 0.073 0.000 2.313 56 D HA 0.261 4.900 4.640 -0.002 0.000 0.239 56 D C 0.166 176.732 176.300 0.442 0.000 1.142 56 D CA -0.136 54.012 54.000 0.247 0.000 0.847 56 D CB 1.278 42.208 40.800 0.217 0.000 1.082 56 D HN 0.530 nan 8.370 nan 0.000 0.480 57 A N 3.717 126.739 122.820 0.337 0.000 2.125 57 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 57 A C 1.202 178.703 177.584 -0.139 0.000 1.156 57 A CA 0.816 52.911 52.037 0.097 0.000 0.671 57 A CB -0.353 18.515 19.000 -0.220 0.000 0.794 57 A HN 0.570 nan 8.150 nan 0.000 0.459 58 F N -0.472 119.643 119.950 0.275 0.000 2.678 58 F HA 0.197 4.723 4.527 -0.002 0.000 0.305 58 F C 0.481 176.341 175.800 0.100 0.000 1.090 58 F CA -0.980 57.116 58.000 0.160 0.000 1.272 58 F CB 0.389 39.469 39.000 0.134 0.000 1.060 58 F HN 0.058 nan 8.300 nan 0.000 0.576 59 D N 1.626 122.174 120.400 0.246 0.000 2.402 59 D HA 0.090 4.729 4.640 -0.002 0.000 0.235 59 D C 1.335 177.695 176.300 0.100 0.000 1.226 59 D CA 0.247 54.352 54.000 0.174 0.000 0.918 59 D CB 0.516 41.430 40.800 0.191 0.000 1.043 59 D HN 0.232 nan 8.370 nan 0.000 0.506 60 L N 2.747 124.000 121.223 0.050 0.000 2.187 60 L HA -0.157 4.182 4.340 -0.002 0.000 0.213 60 L C 2.098 178.949 176.870 -0.032 0.000 1.100 60 L CA 0.956 55.780 54.840 -0.026 0.000 0.765 60 L CB -0.101 41.937 42.059 -0.034 0.000 0.904 60 L HN 0.430 nan 8.230 nan 0.000 0.437 61 E N 0.261 120.472 120.200 0.018 0.000 2.046 61 E HA -0.176 4.173 4.350 -0.002 0.000 0.190 61 E C 2.365 178.991 176.600 0.043 0.000 0.982 61 E CA 1.092 57.508 56.400 0.026 0.000 0.800 61 E CB -0.150 29.575 29.700 0.040 0.000 0.756 61 E HN 0.487 nan 8.360 nan 0.000 0.449 62 A N 1.307 124.181 122.820 0.090 0.000 1.972 62 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 62 A C 2.188 179.864 177.584 0.153 0.000 1.169 62 A CA 1.072 53.207 52.037 0.163 0.000 0.635 62 A CB -0.552 18.608 19.000 0.268 0.000 0.810 62 A HN 0.115 nan 8.150 nan 0.000 0.446 63 L N -1.050 120.173 121.223 0.001 0.000 2.072 63 L HA -0.131 4.208 4.340 -0.002 0.000 0.205 63 L C 2.467 179.118 176.870 -0.364 0.000 1.079 63 L CA 1.422 56.116 54.840 -0.244 0.000 0.752 63 L CB -0.451 41.391 42.059 -0.362 0.000 0.906 63 L HN 0.315 nan 8.230 nan 0.000 0.436 64 K N 0.523 120.753 120.400 -0.283 0.000 2.152 64 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 64 K C 2.029 178.699 176.600 0.116 0.000 1.048 64 K CA 1.310 57.472 56.287 -0.208 0.000 0.933 64 K CB -0.253 32.232 32.500 -0.025 0.000 0.721 64 K HN 0.270 nan 8.250 nan 0.000 0.447 65 A N 1.050 123.926 122.820 0.093 0.000 2.209 65 A HA 0.022 4.341 4.320 -0.002 0.000 0.212 65 A C 0.851 178.550 177.584 0.192 0.000 1.158 65 A CA 0.527 52.651 52.037 0.145 0.000 0.742 65 A CB -0.360 18.703 19.000 0.106 0.000 0.790 65 A HN 0.094 nan 8.150 nan 0.000 0.472 66 L N -0.953 120.411 121.223 0.236 0.000 2.439 66 L HA 0.276 4.615 4.340 -0.002 0.000 0.259 66 L C 0.653 177.772 176.870 0.416 0.000 1.129 66 L CA -0.766 54.233 54.840 0.265 0.000 0.803 66 L CB 0.567 42.731 42.059 0.176 0.000 1.161 66 L HN 0.129 nan 8.230 nan 0.000 0.462 67 D N 0.544 121.108 120.400 0.274 0.000 2.324 67 D HA 0.290 4.929 4.640 -0.002 0.000 0.212 67 D C 0.216 176.680 176.300 0.273 0.000 0.984 67 D CA 1.106 55.233 54.000 0.211 0.000 0.885 67 D CB 0.952 41.833 40.800 0.135 0.000 0.996 67 D HN 0.237 nan 8.370 nan 0.000 0.505 68 I N 0.777 121.520 120.570 0.287 0.000 2.722 68 I HA 0.325 4.494 4.170 -0.002 0.000 0.295 68 I C -0.967 175.241 176.117 0.152 0.000 1.161 68 I CA -0.688 60.784 61.300 0.287 0.000 1.032 68 I CB 3.154 41.238 38.000 0.141 0.000 1.244 68 I HN -0.337 nan 8.210 nan 0.000 0.421 69 I N 5.622 126.301 120.570 0.183 0.000 2.418 69 I HA 0.408 4.577 4.170 -0.002 0.000 0.287 69 I C -0.857 175.067 176.117 -0.322 0.000 1.008 69 I CA -0.870 60.344 61.300 -0.144 0.000 1.104 69 I CB 2.102 40.012 38.000 -0.149 0.000 1.264 69 I HN 0.141 nan 8.210 nan 0.000 0.438 70 V N 4.877 124.535 119.914 -0.428 0.000 2.326 70 V HA 0.382 4.501 4.120 -0.002 0.000 0.281 70 V C 0.135 176.078 176.094 -0.252 0.000 1.015 70 V CA -0.456 61.656 62.300 -0.312 0.000 0.823 70 V CB 1.430 33.134 31.823 -0.198 0.000 1.009 70 V HN 0.839 nan 8.190 nan 0.000 0.436 71 T N 0.621 114.961 114.554 -0.357 0.000 2.829 71 T HA 0.399 4.748 4.350 -0.002 0.000 0.280 71 T C 0.018 174.636 174.700 -0.137 0.000 0.999 71 T CA -0.536 61.399 62.100 -0.275 0.000 0.983 71 T CB 1.477 70.086 68.868 -0.433 0.000 0.968 71 T HN 0.500 nan 8.240 nan 0.000 0.446 72 C N 2.710 121.972 119.300 -0.064 0.000 2.976 72 C HA 0.313 4.772 4.460 -0.002 0.000 0.274 72 C C 2.026 176.990 174.990 -0.043 0.000 1.487 72 C CA -0.377 58.627 59.018 -0.023 0.000 1.789 72 C CB -1.071 26.680 27.740 0.018 0.000 2.771 72 C HN 1.065 nan 8.230 nan 0.000 0.551 73 Q N 1.977 121.712 119.800 -0.108 0.000 2.079 73 Q HA 0.300 4.639 4.340 -0.002 0.000 0.200 73 Q C 1.054 177.057 176.000 0.004 0.000 0.974 73 Q CA 2.028 57.749 55.803 -0.136 0.000 0.840 73 Q CB 0.009 28.479 28.738 -0.447 0.000 0.898 73 Q HN 0.684 nan 8.270 nan 0.000 0.430 74 G N -3.414 105.434 108.800 0.081 0.000 2.340 74 G HA2 0.157 4.116 3.960 -0.002 0.000 0.527 74 G HA3 0.157 4.116 3.960 -0.002 0.000 0.527 74 G C 0.404 175.425 174.900 0.201 0.000 1.381 74 G CA -0.268 44.907 45.100 0.126 0.000 1.001 74 G HN 0.317 nan 8.290 nan 0.000 0.626 75 G N -0.530 108.365 108.800 0.158 0.000 2.440 75 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.218 75 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.218 75 G C 1.245 176.249 174.900 0.173 0.000 1.154 75 G CA 2.062 47.256 45.100 0.157 0.000 0.767 75 G HN 0.696 nan 8.290 nan 0.000 0.552 76 D N -0.449 120.054 120.400 0.172 0.000 2.104 76 D HA -0.146 4.493 4.640 -0.002 0.000 0.194 76 D C 1.928 178.367 176.300 0.233 0.000 0.994 76 D CA 1.020 55.123 54.000 0.171 0.000 0.830 76 D CB -0.417 40.481 40.800 0.163 0.000 0.959 76 D HN 0.366 nan 8.370 nan 0.000 0.452 77 Y N 1.833 122.241 120.300 0.179 0.000 2.049 77 Y HA -0.293 4.256 4.550 -0.002 0.000 0.277 77 Y C 2.543 178.589 175.900 0.242 0.000 1.143 77 Y CA 2.332 60.567 58.100 0.225 0.000 1.115 77 Y CB -0.791 37.770 38.460 0.168 0.000 0.975 77 Y HN -0.096 nan 8.280 nan 0.000 0.487 78 T N 1.285 116.083 114.554 0.406 0.000 2.653 78 T HA -0.257 4.092 4.350 -0.002 0.000 0.268 78 T C 1.597 176.361 174.700 0.106 0.000 1.035 78 T CA 1.765 64.079 62.100 0.356 0.000 1.154 78 T CB -0.461 68.658 68.868 0.419 0.000 0.862 78 T HN 0.438 nan 8.240 nan 0.000 0.441 79 N N 0.673 119.431 118.700 0.097 0.000 2.223 79 N HA -0.102 4.637 4.740 -0.002 0.000 0.185 79 N C 1.891 177.406 175.510 0.008 0.000 1.016 79 N CA 1.085 54.164 53.050 0.048 0.000 0.863 79 N CB -0.220 38.298 38.487 0.053 0.000 0.983 79 N HN 0.679 nan 8.380 nan 0.000 0.429 80 E N 0.550 120.744 120.200 -0.009 0.000 2.024 80 E HA -0.036 4.313 4.350 -0.002 0.000 0.190 80 E C 1.807 178.344 176.600 -0.105 0.000 0.974 80 E CA 0.337 56.713 56.400 -0.040 0.000 0.810 80 E CB 0.098 29.795 29.700 -0.004 0.000 0.775 80 E HN -0.042 nan 8.360 nan 0.000 0.453 81 I N 0.930 121.377 120.570 -0.205 0.000 2.113 81 I HA -0.249 3.920 4.170 -0.002 0.000 0.238 81 I C 2.496 178.449 176.117 -0.274 0.000 1.070 81 I CA 1.378 62.521 61.300 -0.262 0.000 1.332 81 I CB -1.620 36.093 38.000 -0.477 0.000 1.044 81 I HN 0.315 nan 8.210 nan 0.000 0.402 82 Y N 3.550 123.533 120.300 -0.528 0.000 2.030 82 Y HA -0.226 4.323 4.550 -0.002 0.000 0.272 82 Y C -0.357 175.298 175.900 -0.409 0.000 1.185 82 Y CA 2.655 60.298 58.100 -0.761 0.000 1.120 82 Y CB -2.060 35.809 38.460 -0.985 0.000 0.955 82 Y HN 0.152 nan 8.280 nan 0.000 0.495 83 P HA -0.182 nan 4.420 nan 0.000 0.219 83 P C 0.905 178.035 177.300 -0.283 0.000 1.146 83 P CA 2.056 64.958 63.100 -0.330 0.000 0.808 83 P CB -0.066 31.558 31.700 -0.126 0.000 0.779 84 K N -0.198 120.063 120.400 -0.233 0.000 2.007 84 K HA -0.014 4.305 4.320 -0.002 0.000 0.206 84 K C 2.425 178.917 176.600 -0.180 0.000 1.047 84 K CA 1.058 57.244 56.287 -0.169 0.000 0.937 84 K CB -0.614 31.808 32.500 -0.131 0.000 0.718 84 K HN 0.157 nan 8.250 nan 0.000 0.438 85 L N 0.879 121.959 121.223 -0.237 0.000 2.042 85 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 85 L C 2.522 179.342 176.870 -0.083 0.000 1.076 85 L CA 1.040 55.773 54.840 -0.178 0.000 0.749 85 L CB -0.424 41.458 42.059 -0.296 0.000 0.893 85 L HN 0.126 nan 8.230 nan 0.000 0.432 86 R N -0.010 120.325 120.500 -0.275 0.000 2.092 86 R HA -0.099 4.239 4.340 -0.002 0.000 0.231 86 R C 2.115 178.322 176.300 -0.155 0.000 1.119 86 R CA 0.921 56.867 56.100 -0.258 0.000 0.970 86 R CB -0.537 29.448 30.300 -0.526 0.000 0.864 86 R HN 0.385 nan 8.270 nan 0.000 0.440 87 E N 0.511 120.618 120.200 -0.156 0.000 2.107 87 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 87 E C 1.684 178.248 176.600 -0.059 0.000 0.982 87 E CA 1.352 57.693 56.400 -0.100 0.000 0.809 87 E CB -0.127 29.515 29.700 -0.096 0.000 0.756 87 E HN 0.304 nan 8.360 nan 0.000 0.459 88 S N -0.746 114.926 115.700 -0.046 0.000 2.603 88 S HA 0.072 4.541 4.470 -0.002 0.000 0.229 88 S C 1.481 176.092 174.600 0.018 0.000 0.972 88 S CA 0.926 59.119 58.200 -0.012 0.000 0.935 88 S CB -0.030 63.164 63.200 -0.009 0.000 0.769 88 S HN 0.307 nan 8.310 nan 0.000 0.536 89 G N -0.252 108.555 108.800 0.012 0.000 2.157 89 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.239 89 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.239 89 G C -0.248 174.686 174.900 0.056 0.000 0.982 89 G CA -0.175 44.933 45.100 0.014 0.000 0.650 89 G HN 0.619 nan 8.290 nan 0.000 0.527 90 W N 1.977 123.216 121.300 -0.101 0.000 2.308 90 W HA 0.574 5.233 4.660 -0.002 0.000 0.324 90 W C 1.015 177.470 176.519 -0.106 0.000 1.387 90 W CA 0.419 57.712 57.345 -0.087 0.000 1.250 90 W CB 0.533 29.946 29.460 -0.078 0.000 1.257 90 W HN 0.238 nan 8.180 nan 0.000 0.554 91 Q N 4.340 123.767 119.800 -0.623 0.000 2.179 91 Q HA 0.194 4.532 4.340 -0.002 0.000 0.213 91 Q C 1.233 176.597 176.000 -1.060 0.000 0.833 91 Q CA -0.117 55.298 55.803 -0.646 0.000 0.990 91 Q CB 0.755 29.256 28.738 -0.396 0.000 1.132 91 Q HN 0.660 nan 8.270 nan 0.000 0.493 92 G N 0.274 107.870 108.800 -2.006 0.000 2.661 92 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.272 92 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.272 92 G C -0.841 173.371 174.900 -1.145 0.000 1.296 92 G CA -0.230 43.858 45.100 -1.687 0.000 0.998 92 G HN 0.123 nan 8.290 nan 0.000 0.553 93 Y N -0.762 119.395 120.300 -0.238 0.000 2.320 93 Y HA 0.357 4.906 4.550 -0.002 0.000 0.334 93 Y C -0.081 176.086 175.900 0.444 0.000 1.055 93 Y CA -0.774 57.408 58.100 0.136 0.000 1.143 93 Y CB 1.430 39.981 38.460 0.152 0.000 1.193 93 Y HN 0.496 nan 8.280 nan 0.000 0.477 94 W N 7.031 128.611 121.300 0.467 0.000 2.411 94 W HA 0.552 5.211 4.660 -0.002 0.000 0.317 94 W C -2.076 174.624 176.519 0.303 0.000 1.030 94 W CA -1.311 56.286 57.345 0.419 0.000 1.239 94 W CB 1.052 30.801 29.460 0.482 0.000 1.304 94 W HN 0.415 nan 8.180 nan 0.000 0.437 95 I N 6.137 126.718 120.570 0.018 0.000 2.328 95 I HA 0.167 4.336 4.170 -0.002 0.000 0.287 95 I C -0.122 175.870 176.117 -0.209 0.000 1.012 95 I CA 0.098 61.409 61.300 0.018 0.000 1.195 95 I CB 1.212 39.219 38.000 0.012 0.000 1.350 95 I HN 0.171 nan 8.210 nan 0.000 0.464 96 D N 3.842 124.212 120.400 -0.049 0.000 2.481 96 D HA 0.636 5.275 4.640 -0.002 0.000 0.244 96 D C 0.350 176.673 176.300 0.037 0.000 1.057 96 D CA -0.424 53.552 54.000 -0.040 0.000 0.848 96 D CB 2.502 43.412 40.800 0.184 0.000 1.388 96 D HN 0.492 nan 8.370 nan 0.000 0.475 97 A N 2.203 125.036 122.820 0.022 0.000 2.044 97 A HA 0.473 4.792 4.320 -0.002 0.000 0.213 97 A C 1.075 178.695 177.584 0.061 0.000 1.169 97 A CA 0.702 52.761 52.037 0.036 0.000 0.724 97 A CB -0.198 18.811 19.000 0.016 0.000 0.840 97 A HN 0.582 nan 8.150 nan 0.000 0.463 98 A N 0.499 123.368 122.820 0.082 0.000 2.466 98 A HA 0.395 4.714 4.320 -0.002 0.000 0.238 98 A C 1.458 179.103 177.584 0.102 0.000 1.074 98 A CA 0.429 52.526 52.037 0.099 0.000 0.774 98 A CB 0.097 19.179 19.000 0.136 0.000 1.015 98 A HN 0.952 nan 8.150 nan 0.000 0.498 99 S N 1.002 116.759 115.700 0.094 0.000 2.562 99 S HA -0.067 4.402 4.470 -0.002 0.000 0.221 99 S C 1.675 176.327 174.600 0.087 0.000 0.975 99 S CA 0.869 59.125 58.200 0.094 0.000 0.918 99 S CB -0.359 62.901 63.200 0.101 0.000 0.772 99 S HN 0.687 nan 8.310 nan 0.000 0.531 100 S N 2.848 118.598 115.700 0.084 0.000 2.393 100 S HA -0.127 4.341 4.470 -0.002 0.000 0.235 100 S C 1.521 176.138 174.600 0.028 0.000 1.061 100 S CA 1.980 60.217 58.200 0.061 0.000 1.129 100 S CB -0.597 62.648 63.200 0.074 0.000 1.011 100 S HN 0.594 nan 8.310 nan 0.000 0.436 101 L N 0.524 121.747 121.223 0.000 0.000 2.592 101 L HA 0.212 4.551 4.340 -0.002 0.000 0.227 101 L C 2.194 179.059 176.870 -0.008 0.000 1.127 101 L CA -0.019 54.786 54.840 -0.058 0.000 0.884 101 L CB -0.303 41.623 42.059 -0.222 0.000 1.065 101 L HN 0.138 nan 8.230 nan 0.000 0.457 102 R N 0.484 121.008 120.500 0.040 0.000 2.134 102 R HA -0.179 4.160 4.340 -0.002 0.000 0.248 102 R C 1.395 177.728 176.300 0.055 0.000 1.143 102 R CA 1.432 57.566 56.100 0.057 0.000 0.957 102 R CB -0.237 30.114 30.300 0.086 0.000 0.867 102 R HN 0.280 nan 8.270 nan 0.000 0.441 103 M N 0.913 120.559 119.600 0.078 0.000 2.453 103 M HA 0.121 4.600 4.480 -0.002 0.000 0.239 103 M C -0.320 176.013 176.300 0.055 0.000 1.151 103 M CA 0.129 55.481 55.300 0.087 0.000 0.989 103 M CB 0.084 32.783 32.600 0.165 0.000 1.548 103 M HN -0.185 nan 8.290 nan 0.000 0.479 104 K N 1.469 121.884 120.400 0.025 0.000 2.270 104 K HA 0.091 4.410 4.320 -0.002 0.000 0.276 104 K C 0.645 177.249 176.600 0.007 0.000 1.023 104 K CA -0.077 56.218 56.287 0.014 0.000 0.955 104 K CB 0.954 33.452 32.500 -0.003 0.000 0.975 104 K HN 0.138 nan 8.250 nan 0.000 0.471 105 D N 1.127 121.533 120.400 0.010 0.000 2.310 105 D HA -0.132 4.507 4.640 -0.002 0.000 0.212 105 D C 0.606 176.899 176.300 -0.011 0.000 0.965 105 D CA 1.038 55.040 54.000 0.004 0.000 0.879 105 D CB 0.299 41.103 40.800 0.008 0.000 0.921 105 D HN 0.571 nan 8.370 nan 0.000 0.510 106 D N -0.007 120.385 120.400 -0.014 0.000 2.388 106 D HA 0.227 4.866 4.640 -0.002 0.000 0.221 106 D C 0.110 176.366 176.300 -0.073 0.000 1.133 106 D CA -0.260 53.722 54.000 -0.029 0.000 0.831 106 D CB 0.420 41.220 40.800 -0.000 0.000 0.962 106 D HN -0.064 nan 8.370 nan 0.000 0.502 107 A N 0.438 123.208 122.820 -0.083 0.000 2.435 107 A HA 0.614 4.933 4.320 -0.002 0.000 0.304 107 A C -1.131 176.387 177.584 -0.111 0.000 1.064 107 A CA -0.751 51.201 52.037 -0.142 0.000 0.727 107 A CB 1.726 20.663 19.000 -0.104 0.000 1.284 107 A HN 0.125 nan 8.150 nan 0.000 0.415 108 I N 2.467 122.946 120.570 -0.152 0.000 2.474 108 I HA 0.316 4.485 4.170 -0.002 0.000 0.294 108 I C -0.487 175.685 176.117 0.091 0.000 1.005 108 I CA -0.698 60.602 61.300 -0.000 0.000 1.113 108 I CB 1.634 39.694 38.000 0.100 0.000 1.289 108 I HN 0.427 nan 8.210 nan 0.000 0.436 109 I N 6.682 127.301 120.570 0.082 0.000 2.379 109 I HA 0.206 4.375 4.170 -0.002 0.000 0.290 109 I C 0.490 176.675 176.117 0.114 0.000 1.063 109 I CA -0.320 61.033 61.300 0.088 0.000 1.351 109 I CB 0.381 38.408 38.000 0.045 0.000 1.410 109 I HN 0.386 nan 8.210 nan 0.000 0.505 110 I N 5.310 125.965 120.570 0.143 0.000 2.365 110 I HA 0.554 4.723 4.170 -0.002 0.000 0.291 110 I C -0.371 175.794 176.117 0.080 0.000 1.004 110 I CA -0.614 60.760 61.300 0.124 0.000 1.311 110 I CB 1.532 39.612 38.000 0.134 0.000 1.401 110 I HN 0.416 nan 8.210 nan 0.000 0.491 111 L N 7.162 128.422 121.223 0.062 0.000 2.367 111 L HA 0.158 4.497 4.340 -0.002 0.000 0.263 111 L C 0.854 177.747 176.870 0.039 0.000 1.533 111 L CA 0.052 54.925 54.840 0.055 0.000 0.761 111 L CB 0.244 42.311 42.059 0.013 0.000 0.943 111 L HN 0.834 nan 8.230 nan 0.000 0.526 112 D N 0.398 120.830 120.400 0.053 0.000 2.149 112 D HA -0.219 4.420 4.640 -0.002 0.000 0.194 112 D C -1.186 175.146 176.300 0.053 0.000 1.001 112 D CA 1.536 55.562 54.000 0.043 0.000 0.849 112 D CB -0.853 39.967 40.800 0.032 0.000 0.939 112 D HN 0.390 nan 8.370 nan 0.000 0.449 113 P HA -0.071 nan 4.420 nan 0.000 0.221 113 P C 1.692 179.073 177.300 0.135 0.000 1.145 113 P CA 0.698 63.848 63.100 0.084 0.000 0.795 113 P CB 0.141 31.821 31.700 -0.032 0.000 0.775 114 V N -0.486 119.487 119.914 0.097 0.000 2.788 114 V HA 0.060 4.179 4.120 -0.002 0.000 0.241 114 V C 1.183 177.330 176.094 0.088 0.000 1.083 114 V CA 1.440 63.828 62.300 0.145 0.000 1.103 114 V CB -0.520 31.303 31.823 -0.000 0.000 0.800 114 V HN 0.237 nan 8.190 nan 0.000 0.476 115 N N -0.155 118.572 118.700 0.045 0.000 2.497 115 N HA 0.079 4.818 4.740 -0.002 0.000 0.284 115 N C 0.995 176.527 175.510 0.036 0.000 1.459 115 N CA -0.182 52.890 53.050 0.037 0.000 0.899 115 N CB 0.565 39.066 38.487 0.024 0.000 1.316 115 N HN 0.215 nan 8.380 nan 0.000 0.500 116 Q N 1.807 121.625 119.800 0.030 0.000 2.112 116 Q HA -0.221 4.118 4.340 -0.002 0.000 0.206 116 Q C 1.258 177.270 176.000 0.019 0.000 0.987 116 Q CA 2.336 58.150 55.803 0.017 0.000 0.858 116 Q CB -0.220 28.525 28.738 0.011 0.000 0.905 116 Q HN 0.568 nan 8.270 nan 0.000 0.420 117 D N -1.026 119.387 120.400 0.021 0.000 2.116 117 D HA -0.176 4.462 4.640 -0.002 0.000 0.193 117 D C 1.738 178.060 176.300 0.036 0.000 0.998 117 D CA 1.858 55.872 54.000 0.022 0.000 0.836 117 D CB -0.599 40.214 40.800 0.021 0.000 0.951 117 D HN 0.292 nan 8.370 nan 0.000 0.449 118 V N 0.643 120.583 119.914 0.044 0.000 2.379 118 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 118 V C 2.627 178.780 176.094 0.099 0.000 1.044 118 V CA 0.990 63.327 62.300 0.062 0.000 1.036 118 V CB -0.414 31.443 31.823 0.057 0.000 0.664 118 V HN 0.070 nan 8.190 nan 0.000 0.453 119 I N 0.302 120.930 120.570 0.097 0.000 2.286 119 I HA -0.183 3.986 4.170 -0.002 0.000 0.248 119 I C 2.476 178.651 176.117 0.097 0.000 1.115 119 I CA 1.684 63.062 61.300 0.129 0.000 1.392 119 I CB -1.215 36.793 38.000 0.013 0.000 1.065 119 I HN 0.248 nan 8.210 nan 0.000 0.418 120 T N 0.011 114.594 114.554 0.048 0.000 2.770 120 T HA -0.126 4.223 4.350 -0.002 0.000 0.263 120 T C 1.485 176.225 174.700 0.066 0.000 1.039 120 T CA 1.492 63.613 62.100 0.035 0.000 1.142 120 T CB -0.265 68.612 68.868 0.015 0.000 0.868 120 T HN 0.269 nan 8.240 nan 0.000 0.435 121 D N 0.987 121.427 120.400 0.067 0.000 2.108 121 D HA -0.058 4.580 4.640 -0.002 0.000 0.190 121 D C 2.341 178.695 176.300 0.091 0.000 0.995 121 D CA 1.509 55.548 54.000 0.066 0.000 0.834 121 D CB -0.847 39.986 40.800 0.055 0.000 0.967 121 D HN 0.414 nan 8.370 nan 0.000 0.446 122 G N 0.169 109.042 108.800 0.122 0.000 2.450 122 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.220 122 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.220 122 G C 1.417 176.442 174.900 0.209 0.000 1.130 122 G CA 0.340 45.526 45.100 0.142 0.000 0.760 122 G HN 0.184 nan 8.290 nan 0.000 0.557 123 L N 0.587 121.962 121.223 0.253 0.000 2.456 123 L HA 0.139 4.478 4.340 -0.002 0.000 0.224 123 L C 1.653 178.624 176.870 0.169 0.000 1.148 123 L CA 1.088 56.089 54.840 0.268 0.000 0.825 123 L CB -0.220 41.917 42.059 0.131 0.000 0.937 123 L HN 0.110 nan 8.230 nan 0.000 0.450 124 N N -1.377 117.393 118.700 0.117 0.000 2.294 124 N HA 0.098 4.837 4.740 -0.002 0.000 0.186 124 N C 0.455 176.004 175.510 0.065 0.000 1.107 124 N CA 0.180 53.277 53.050 0.078 0.000 0.884 124 N CB 0.172 38.691 38.487 0.054 0.000 1.030 124 N HN 0.287 nan 8.380 nan 0.000 0.482 125 N N 0.549 119.292 118.700 0.071 0.000 2.320 125 N HA 0.139 4.878 4.740 -0.002 0.000 0.237 125 N C 0.659 176.193 175.510 0.039 0.000 1.129 125 N CA 0.210 53.288 53.050 0.047 0.000 0.854 125 N CB 0.832 39.343 38.487 0.040 0.000 1.083 125 N HN 0.213 nan 8.380 nan 0.000 0.504 126 G N 0.702 109.533 108.800 0.052 0.000 2.148 126 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.254 126 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.254 126 G C 0.056 174.965 174.900 0.015 0.000 0.981 126 G CA -0.333 44.782 45.100 0.025 0.000 0.670 126 G HN 0.259 nan 8.290 nan 0.000 0.528 127 I N 0.574 121.174 120.570 0.050 0.000 2.471 127 I HA 0.329 4.498 4.170 -0.002 0.000 0.286 127 I C 1.170 177.290 176.117 0.006 0.000 1.079 127 I CA -0.040 61.231 61.300 -0.048 0.000 1.398 127 I CB 1.197 39.126 38.000 -0.118 0.000 1.403 127 I HN 0.063 nan 8.210 nan 0.000 0.530 128 R N 3.246 123.686 120.500 -0.099 0.000 2.535 128 R HA 0.209 4.548 4.340 -0.002 0.000 0.323 128 R C -0.396 175.951 176.300 0.078 0.000 0.979 128 R CA 0.008 56.135 56.100 0.045 0.000 1.120 128 R CB 0.539 30.715 30.300 -0.208 0.000 1.306 128 R HN 0.483 nan 8.270 nan 0.000 0.540 129 T N 1.377 115.749 114.554 -0.303 0.000 2.847 129 T HA 0.548 4.897 4.350 -0.002 0.000 0.291 129 T C -0.925 173.471 174.700 -0.506 0.000 0.998 129 T CA -0.262 61.755 62.100 -0.138 0.000 0.967 129 T CB 0.797 69.635 68.868 -0.050 0.000 0.954 129 T HN -0.129 nan 8.240 nan 0.000 0.441 130 F N 2.202 122.278 119.950 0.210 0.000 2.477 130 F HA 0.638 5.164 4.527 -0.002 0.000 0.335 130 F C -0.138 175.730 175.800 0.113 0.000 1.130 130 F CA -1.066 57.010 58.000 0.127 0.000 0.948 130 F CB 1.614 40.668 39.000 0.090 0.000 1.154 130 F HN 0.192 nan 8.300 nan 0.000 0.439 131 V N 2.029 122.069 119.914 0.209 0.000 2.604 131 V HA 0.715 4.833 4.120 -0.002 0.000 0.305 131 V C 0.444 176.611 176.094 0.122 0.000 1.043 131 V CA -1.127 61.262 62.300 0.149 0.000 0.888 131 V CB 1.573 33.459 31.823 0.106 0.000 0.995 131 V HN 0.906 nan 8.190 nan 0.000 0.429 132 G N 2.258 111.116 108.800 0.096 0.000 2.491 132 G HA2 0.480 4.439 3.960 -0.002 0.000 0.242 132 G HA3 0.480 4.439 3.960 -0.002 0.000 0.242 132 G C 0.401 175.344 174.900 0.072 0.000 1.266 132 G CA 0.305 45.451 45.100 0.077 0.000 0.844 132 G HN 1.101 nan 8.290 nan 0.000 0.571 133 G N 0.005 108.843 108.800 0.063 0.000 2.528 133 G HA2 0.352 4.310 3.960 -0.002 0.000 0.289 133 G HA3 0.352 4.310 3.960 -0.002 0.000 0.289 133 G C 0.167 175.103 174.900 0.060 0.000 1.192 133 G CA -0.659 44.473 45.100 0.053 0.000 0.921 133 G HN 0.724 nan 8.290 nan 0.000 0.512 134 N N -0.902 117.834 118.700 0.061 0.000 2.412 134 N HA -0.051 4.688 4.740 -0.002 0.000 0.254 134 N C 1.869 177.433 175.510 0.089 0.000 1.232 134 N CA 0.250 53.346 53.050 0.078 0.000 0.880 134 N CB 0.476 39.008 38.487 0.075 0.000 1.076 134 N HN 0.562 nan 8.380 nan 0.000 0.458 135 C N 0.707 120.078 119.300 0.118 0.000 2.391 135 C HA -0.211 4.248 4.460 -0.002 0.000 0.276 135 C C 2.483 177.595 174.990 0.203 0.000 1.217 135 C CA 1.370 60.478 59.018 0.150 0.000 1.766 135 C CB -2.013 25.830 27.740 0.173 0.000 2.046 135 C HN 0.850 nan 8.230 nan 0.000 0.475 136 T N 0.565 115.239 114.554 0.200 0.000 2.746 136 T HA -0.119 4.229 4.350 -0.002 0.000 0.267 136 T C 1.642 176.409 174.700 0.112 0.000 1.039 136 T CA 1.993 64.185 62.100 0.153 0.000 1.142 136 T CB -0.912 67.990 68.868 0.057 0.000 0.866 136 T HN 0.452 nan 8.240 nan 0.000 0.444 137 V N 1.660 121.614 119.914 0.067 0.000 2.379 137 V HA -0.123 3.996 4.120 -0.002 0.000 0.245 137 V C 3.070 179.161 176.094 -0.005 0.000 1.044 137 V CA 1.808 64.117 62.300 0.016 0.000 1.036 137 V CB -1.071 30.736 31.823 -0.026 0.000 0.664 137 V HN 0.487 nan 8.190 nan 0.000 0.453 138 S N 0.476 116.189 115.700 0.021 0.000 2.359 138 S HA -0.177 4.292 4.470 -0.002 0.000 0.223 138 S C 1.950 176.548 174.600 -0.004 0.000 1.039 138 S CA 1.802 60.009 58.200 0.011 0.000 1.042 138 S CB -0.462 62.778 63.200 0.067 0.000 0.915 138 S HN 0.457 nan 8.310 nan 0.000 0.439 139 L N 0.973 122.228 121.223 0.053 0.000 2.046 139 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 139 L C 2.618 179.508 176.870 0.032 0.000 1.077 139 L CA 1.426 56.298 54.840 0.053 0.000 0.747 139 L CB -0.536 41.592 42.059 0.116 0.000 0.896 139 L HN 0.411 nan 8.230 nan 0.000 0.432 140 M N -0.038 119.605 119.600 0.071 0.000 2.086 140 M HA -0.238 4.241 4.480 -0.002 0.000 0.261 140 M C 2.235 178.483 176.300 -0.085 0.000 1.067 140 M CA 1.905 57.242 55.300 0.061 0.000 1.116 140 M CB -0.051 32.631 32.600 0.137 0.000 1.348 140 M HN 0.183 nan 8.290 nan 0.000 0.407 141 L N -0.159 120.985 121.223 -0.132 0.000 2.141 141 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 141 L C 2.624 179.360 176.870 -0.222 0.000 1.094 141 L CA 0.687 55.398 54.840 -0.216 0.000 0.763 141 L CB -0.592 41.306 42.059 -0.268 0.000 0.908 141 L HN 0.417 nan 8.230 nan 0.000 0.437 142 M N -0.842 118.633 119.600 -0.210 0.000 2.175 142 M HA -0.139 4.339 4.480 -0.002 0.000 0.264 142 M C 2.408 178.601 176.300 -0.179 0.000 1.063 142 M CA 1.528 56.664 55.300 -0.273 0.000 1.119 142 M CB -0.933 31.409 32.600 -0.430 0.000 1.377 142 M HN 0.138 nan 8.290 nan 0.000 0.415 143 S N 0.205 115.831 115.700 -0.123 0.000 2.388 143 S HA 0.142 4.610 4.470 -0.002 0.000 0.223 143 S C 1.764 176.296 174.600 -0.112 0.000 1.034 143 S CA 0.638 58.792 58.200 -0.076 0.000 0.963 143 S CB 0.044 63.228 63.200 -0.027 0.000 0.827 143 S HN 0.419 nan 8.310 nan 0.000 0.481 144 L N 1.365 122.501 121.223 -0.145 0.000 2.628 144 L HA 0.263 4.602 4.340 -0.002 0.000 0.229 144 L C 2.265 179.086 176.870 -0.081 0.000 1.137 144 L CA 0.018 54.774 54.840 -0.140 0.000 0.909 144 L CB -0.700 41.244 42.059 -0.193 0.000 1.137 144 L HN 0.346 nan 8.230 nan 0.000 0.470 145 G N 1.030 109.671 108.800 -0.263 0.000 2.503 145 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.221 145 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.221 145 G C 1.554 176.162 174.900 -0.487 0.000 1.131 145 G CA 0.985 45.720 45.100 -0.609 0.000 0.756 145 G HN 0.482 nan 8.290 nan 0.000 0.572 146 G N 0.828 109.471 108.800 -0.262 0.000 2.440 146 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.218 146 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.218 146 G C 1.792 176.673 174.900 -0.032 0.000 1.154 146 G CA 0.858 45.969 45.100 0.017 0.000 0.767 146 G HN 0.455 nan 8.290 nan 0.000 0.552 147 L N -1.061 120.079 121.223 -0.138 0.000 2.093 147 L HA 0.063 4.402 4.340 -0.002 0.000 0.208 147 L C 2.660 179.356 176.870 -0.290 0.000 1.085 147 L CA 0.605 55.294 54.840 -0.253 0.000 0.755 147 L CB -0.391 41.425 42.059 -0.405 0.000 0.904 147 L HN 0.112 nan 8.230 nan 0.000 0.435 148 F N 0.162 120.034 119.950 -0.131 0.000 2.128 148 F HA -0.071 4.455 4.527 -0.002 0.000 0.295 148 F C 2.668 178.440 175.800 -0.046 0.000 1.100 148 F CA 1.068 59.008 58.000 -0.101 0.000 1.260 148 F CB -0.833 38.090 39.000 -0.128 0.000 1.009 148 F HN -0.043 nan 8.300 nan 0.000 0.476 149 A N 0.263 123.194 122.820 0.186 0.000 1.917 149 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 149 A C 1.771 179.408 177.584 0.087 0.000 1.182 149 A CA 2.038 54.179 52.037 0.174 0.000 0.633 149 A CB -0.839 18.346 19.000 0.308 0.000 0.819 149 A HN 0.409 nan 8.150 nan 0.000 0.448 150 N N 0.005 118.730 118.700 0.042 0.000 2.370 150 N HA 0.031 4.770 4.740 -0.002 0.000 0.198 150 N C -0.290 175.203 175.510 -0.028 0.000 1.156 150 N CA 0.859 53.909 53.050 -0.001 0.000 0.839 150 N CB -0.104 38.369 38.487 -0.022 0.000 0.989 150 N HN 0.542 nan 8.380 nan 0.000 0.468 151 D N 0.339 120.729 120.400 -0.017 0.000 2.697 151 D HA -0.189 4.450 4.640 -0.002 0.000 0.235 151 D C 0.210 176.457 176.300 -0.089 0.000 1.167 151 D CA 0.396 54.376 54.000 -0.034 0.000 0.656 151 D CB -1.038 39.755 40.800 -0.011 0.000 1.025 151 D HN 0.321 nan 8.370 nan 0.000 0.419 152 L N -0.357 120.771 121.223 -0.158 0.000 2.766 152 L HA 0.247 4.586 4.340 -0.002 0.000 0.242 152 L C 0.268 176.973 176.870 -0.276 0.000 1.136 152 L CA -0.280 54.444 54.840 -0.194 0.000 0.933 152 L CB 0.754 42.697 42.059 -0.192 0.000 1.241 152 L HN 0.022 nan 8.230 nan 0.000 0.522 153 V N -0.002 119.714 119.914 -0.330 0.000 2.383 153 V HA 0.100 4.219 4.120 -0.002 0.000 0.275 153 V C 0.347 176.302 176.094 -0.231 0.000 1.036 153 V CA -0.167 61.897 62.300 -0.394 0.000 0.889 153 V CB 1.631 33.046 31.823 -0.680 0.000 0.985 153 V HN 0.080 nan 8.190 nan 0.000 0.459 154 D N 3.839 124.073 120.400 -0.276 0.000 2.154 154 D HA 0.109 4.748 4.640 -0.002 0.000 0.211 154 D C 0.352 176.662 176.300 0.017 0.000 0.977 154 D CA 1.222 55.126 54.000 -0.160 0.000 0.869 154 D CB 0.346 40.969 40.800 -0.294 0.000 1.022 154 D HN 0.678 nan 8.370 nan 0.000 0.461 155 W N -1.083 120.163 121.300 -0.089 0.000 3.042 155 W HA 0.633 5.292 4.660 -0.001 0.000 0.342 155 W C -1.821 174.684 176.519 -0.024 0.000 1.240 155 W CA -0.941 56.384 57.345 -0.034 0.000 1.166 155 W CB 0.678 30.126 29.460 -0.019 0.000 1.469 155 W HN -0.420 nan 8.180 nan 0.000 0.579 156 V N 1.680 121.913 119.914 0.531 0.000 2.623 156 V HA 0.339 4.458 4.120 -0.002 0.000 0.304 156 V C -0.446 175.944 176.094 0.493 0.000 1.054 156 V CA -0.528 62.030 62.300 0.430 0.000 0.882 156 V CB 1.457 33.453 31.823 0.288 0.000 1.002 156 V HN 0.566 nan 8.190 nan 0.000 0.424 157 S N 3.656 119.677 115.700 0.534 0.000 2.437 157 S HA 0.830 5.299 4.470 -0.002 0.000 0.305 157 S C -0.730 174.040 174.600 0.283 0.000 1.109 157 S CA -0.375 58.036 58.200 0.352 0.000 1.099 157 S CB 1.257 64.683 63.200 0.377 0.000 1.004 157 S HN 0.515 nan 8.310 nan 0.000 0.475 158 V N 3.007 123.011 119.914 0.149 0.000 2.769 158 V HA 0.914 5.033 4.120 -0.002 0.000 0.312 158 V C -0.205 175.838 176.094 -0.084 0.000 1.061 158 V CA -0.884 61.410 62.300 -0.009 0.000 0.931 158 V CB 1.817 33.638 31.823 -0.004 0.000 1.010 158 V HN 1.002 nan 8.190 nan 0.000 0.433 159 A N 1.933 124.654 122.820 -0.165 0.000 2.375 159 A HA 0.767 5.086 4.320 -0.002 0.000 0.291 159 A C -0.102 177.375 177.584 -0.177 0.000 1.160 159 A CA -0.304 51.645 52.037 -0.147 0.000 0.747 159 A CB 1.241 20.195 19.000 -0.077 0.000 1.170 159 A HN 0.983 nan 8.150 nan 0.000 0.458 160 T N -0.986 113.440 114.554 -0.213 0.000 2.934 160 T HA 0.684 5.033 4.350 -0.002 0.000 0.283 160 T C -0.829 173.750 174.700 -0.201 0.000 1.005 160 T CA -0.335 61.682 62.100 -0.138 0.000 1.041 160 T CB 0.789 69.556 68.868 -0.169 0.000 1.042 160 T HN 0.410 nan 8.240 nan 0.000 0.505 161 Y N 0.634 120.852 120.300 -0.137 0.000 2.787 161 Y HA 0.377 4.926 4.550 -0.002 0.000 0.352 161 Y C 0.440 176.295 175.900 -0.076 0.000 1.027 161 Y CA -1.023 57.039 58.100 -0.064 0.000 1.219 161 Y CB 0.589 39.058 38.460 0.015 0.000 1.110 161 Y HN 0.630 nan 8.280 nan 0.000 0.614 162 Q N 1.666 121.433 119.800 -0.055 0.000 2.261 162 Q HA 0.696 5.035 4.340 -0.002 0.000 0.252 162 Q C 0.030 176.101 176.000 0.118 0.000 0.915 162 Q CA -0.687 55.012 55.803 -0.174 0.000 0.915 162 Q CB 1.703 30.141 28.738 -0.500 0.000 1.204 162 Q HN 0.706 nan 8.270 nan 0.000 0.421 163 A N 1.456 124.529 122.820 0.423 0.000 2.332 163 A HA 0.459 4.778 4.320 -0.002 0.000 0.258 163 A C 0.910 178.666 177.584 0.286 0.000 1.087 163 A CA 0.272 52.485 52.037 0.294 0.000 0.802 163 A CB 0.447 19.582 19.000 0.226 0.000 1.042 163 A HN 0.930 nan 8.150 nan 0.000 0.489 164 A N 0.738 123.707 122.820 0.248 0.000 2.067 164 A HA -0.020 4.299 4.320 -0.002 0.000 0.219 164 A C 2.285 180.034 177.584 0.275 0.000 1.158 164 A CA 2.010 54.290 52.037 0.404 0.000 0.661 164 A CB -1.021 18.257 19.000 0.463 0.000 0.801 164 A HN 1.688 nan 8.150 nan 0.000 0.452 165 S N -0.323 115.474 115.700 0.162 0.000 2.440 165 S HA -0.032 4.436 4.470 -0.002 0.000 0.238 165 S C 1.903 176.526 174.600 0.039 0.000 1.010 165 S CA 1.298 59.542 58.200 0.072 0.000 0.972 165 S CB -0.978 62.235 63.200 0.021 0.000 0.774 165 S HN 0.644 nan 8.310 nan 0.000 0.501 166 G N 1.167 110.034 108.800 0.111 0.000 2.422 166 G HA2 0.133 4.091 3.960 -0.002 0.000 0.218 166 G HA3 0.133 4.091 3.960 -0.002 0.000 0.218 166 G C 1.329 176.217 174.900 -0.020 0.000 1.140 166 G CA 0.541 45.708 45.100 0.111 0.000 0.775 166 G HN 0.649 nan 8.290 nan 0.000 0.545 167 G N -0.376 108.349 108.800 -0.124 0.000 2.408 167 G HA2 0.430 4.389 3.960 -0.002 0.000 0.215 167 G HA3 0.430 4.389 3.960 -0.002 0.000 0.215 167 G C 0.738 175.141 174.900 -0.829 0.000 1.156 167 G CA 0.951 45.647 45.100 -0.674 0.000 0.793 167 G HN 1.280 nan 8.290 nan 0.000 0.535 168 G N -2.340 106.235 108.800 -0.375 0.000 2.368 168 G HA2 0.472 4.431 3.960 -0.002 0.000 0.302 168 G HA3 0.472 4.431 3.960 -0.002 0.000 0.302 168 G C 0.567 175.491 174.900 0.039 0.000 1.329 168 G CA 0.136 45.164 45.100 -0.120 0.000 0.935 168 G HN 0.839 nan 8.290 nan 0.000 0.590 169 A N -0.397 122.450 122.820 0.045 0.000 1.969 169 A HA 0.056 4.375 4.320 -0.002 0.000 0.218 169 A C 2.307 179.935 177.584 0.073 0.000 1.169 169 A CA 2.051 54.119 52.037 0.050 0.000 0.635 169 A CB -0.341 18.671 19.000 0.020 0.000 0.810 169 A HN 0.613 nan 8.150 nan 0.000 0.445 170 R N -1.288 119.268 120.500 0.094 0.000 2.090 170 R HA -0.097 4.242 4.340 -0.002 0.000 0.228 170 R C 1.989 178.291 176.300 0.003 0.000 1.110 170 R CA 1.547 57.667 56.100 0.034 0.000 0.973 170 R CB -0.550 29.741 30.300 -0.014 0.000 0.869 170 R HN 0.662 nan 8.270 nan 0.000 0.440 171 H N 0.632 119.624 119.070 -0.130 0.000 2.353 171 H HA -0.023 4.532 4.556 -0.002 0.000 0.300 171 H C 2.100 177.516 175.328 0.147 0.000 1.090 171 H CA 1.629 57.564 56.048 -0.188 0.000 1.327 171 H CB -0.196 29.318 29.762 -0.414 0.000 1.383 171 H HN 0.081 nan 8.280 nan 0.000 0.508 172 M N -0.183 119.565 119.600 0.247 0.000 2.132 172 M HA -0.129 4.350 4.480 -0.002 0.000 0.263 172 M C 2.152 178.535 176.300 0.139 0.000 1.065 172 M CA 1.577 56.994 55.300 0.195 0.000 1.122 172 M CB -0.098 32.578 32.600 0.127 0.000 1.365 172 M HN 0.153 nan 8.290 nan 0.000 0.411 173 R N -0.076 120.483 120.500 0.097 0.000 2.092 173 R HA -0.135 4.204 4.340 -0.002 0.000 0.231 173 R C 2.118 178.460 176.300 0.069 0.000 1.119 173 R CA 1.338 57.478 56.100 0.066 0.000 0.970 173 R CB -0.356 29.968 30.300 0.040 0.000 0.864 173 R HN 0.478 nan 8.270 nan 0.000 0.440 174 E N 1.012 121.255 120.200 0.072 0.000 2.077 174 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 174 E C 1.917 178.584 176.600 0.111 0.000 0.989 174 E CA 0.900 57.339 56.400 0.065 0.000 0.800 174 E CB 0.013 29.737 29.700 0.040 0.000 0.746 174 E HN 0.128 nan 8.360 nan 0.000 0.452 175 L N 0.847 122.181 121.223 0.185 0.000 2.012 175 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 175 L C 2.139 179.064 176.870 0.091 0.000 1.073 175 L CA 1.624 56.551 54.840 0.144 0.000 0.748 175 L CB -0.387 41.771 42.059 0.166 0.000 0.891 175 L HN 0.237 nan 8.230 nan 0.000 0.431 176 L N -1.339 119.937 121.223 0.089 0.000 2.056 176 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 176 L C 2.358 179.275 176.870 0.079 0.000 1.078 176 L CA 1.639 56.522 54.840 0.072 0.000 0.749 176 L CB -0.925 41.172 42.059 0.063 0.000 0.901 176 L HN 0.277 nan 8.230 nan 0.000 0.433 177 T N -1.017 113.585 114.554 0.079 0.000 2.746 177 T HA -0.245 4.104 4.350 -0.002 0.000 0.267 177 T C 1.892 176.664 174.700 0.120 0.000 1.039 177 T CA 1.281 63.444 62.100 0.106 0.000 1.142 177 T CB -0.149 68.758 68.868 0.066 0.000 0.866 177 T HN 0.344 nan 8.240 nan 0.000 0.444 178 Q N 0.141 119.961 119.800 0.033 0.000 2.135 178 Q HA -0.022 4.317 4.340 -0.002 0.000 0.204 178 Q C 2.345 178.405 176.000 0.101 0.000 0.981 178 Q CA 1.281 57.089 55.803 0.007 0.000 0.856 178 Q CB -0.256 28.479 28.738 -0.005 0.000 0.902 178 Q HN 0.544 nan 8.270 nan 0.000 0.425 179 M N -0.830 118.831 119.600 0.101 0.000 2.229 179 M HA -0.100 4.379 4.480 -0.002 0.000 0.264 179 M C 2.139 178.537 176.300 0.162 0.000 1.063 179 M CA 1.399 56.766 55.300 0.112 0.000 1.114 179 M CB -0.332 32.313 32.600 0.074 0.000 1.387 179 M HN 0.324 nan 8.290 nan 0.000 0.420 180 G N -0.772 108.133 108.800 0.174 0.000 2.402 180 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 180 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 180 G C 1.007 176.054 174.900 0.245 0.000 1.162 180 G CA 0.920 46.138 45.100 0.197 0.000 0.777 180 G HN 0.385 nan 8.290 nan 0.000 0.539 181 H N 0.353 119.481 119.070 0.097 0.000 2.293 181 H HA 0.050 4.605 4.556 -0.002 0.000 0.300 181 H C 2.713 178.100 175.328 0.098 0.000 1.082 181 H CA 1.327 57.420 56.048 0.075 0.000 1.308 181 H CB -0.377 29.401 29.762 0.027 0.000 1.375 181 H HN 0.219 nan 8.280 nan 0.000 0.495 182 L N -0.817 120.549 121.223 0.239 0.000 2.012 182 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 182 L C 2.293 179.285 176.870 0.204 0.000 1.073 182 L CA 1.792 56.745 54.840 0.189 0.000 0.748 182 L CB -0.583 41.567 42.059 0.152 0.000 0.891 182 L HN 0.340 nan 8.230 nan 0.000 0.431 183 Y N 0.744 121.104 120.300 0.100 0.000 2.220 183 Y HA -0.097 4.451 4.550 -0.002 0.000 0.291 183 Y C 2.354 178.295 175.900 0.069 0.000 1.129 183 Y CA 1.439 59.584 58.100 0.074 0.000 1.161 183 Y CB -0.563 37.931 38.460 0.056 0.000 0.997 183 Y HN 0.038 nan 8.280 nan 0.000 0.522 184 G N -1.096 107.781 108.800 0.128 0.000 2.442 184 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.219 184 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.219 184 G C 1.362 176.234 174.900 -0.046 0.000 1.141 184 G CA 1.209 46.311 45.100 0.003 0.000 0.763 184 G HN 0.569 nan 8.290 nan 0.000 0.554 185 H N 0.366 119.387 119.070 -0.083 0.000 2.489 185 H HA -0.000 4.555 4.556 -0.002 0.000 0.295 185 H C 1.861 177.127 175.328 -0.103 0.000 1.082 185 H CA 1.538 57.546 56.048 -0.067 0.000 1.295 185 H CB 0.142 29.896 29.762 -0.014 0.000 1.380 185 H HN 0.318 nan 8.280 nan 0.000 0.548 186 V N -3.454 116.352 119.914 -0.181 0.000 3.070 186 V HA 0.600 4.719 4.120 -0.002 0.000 0.355 186 V C 1.577 177.466 176.094 -0.342 0.000 1.400 186 V CA 0.199 62.350 62.300 -0.249 0.000 1.170 186 V CB -0.125 31.599 31.823 -0.164 0.000 1.169 186 V HN 0.342 nan 8.190 nan 0.000 0.554 187 A N 0.794 123.338 122.820 -0.460 0.000 1.858 187 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 187 A C 1.882 179.306 177.584 -0.267 0.000 1.190 187 A CA 2.383 54.062 52.037 -0.598 0.000 0.617 187 A CB -0.552 18.167 19.000 -0.469 0.000 0.827 187 A HN 0.544 nan 8.150 nan 0.000 0.443 188 D N -0.337 119.957 120.400 -0.176 0.000 2.097 188 D HA -0.131 4.508 4.640 -0.002 0.000 0.195 188 D C 1.935 178.179 176.300 -0.093 0.000 0.989 188 D CA 1.680 55.618 54.000 -0.104 0.000 0.827 188 D CB -0.401 40.348 40.800 -0.084 0.000 0.966 188 D HN 0.550 nan 8.370 nan 0.000 0.456 189 E N 0.564 120.696 120.200 -0.114 0.000 2.085 189 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 189 E C 2.327 178.887 176.600 -0.068 0.000 0.994 189 E CA 0.395 56.743 56.400 -0.087 0.000 0.801 189 E CB -0.306 29.334 29.700 -0.099 0.000 0.743 189 E HN 0.253 nan 8.360 nan 0.000 0.453 190 L N 0.051 121.222 121.223 -0.087 0.000 2.131 190 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 190 L C 2.230 179.093 176.870 -0.011 0.000 1.092 190 L CA 1.037 55.852 54.840 -0.041 0.000 0.759 190 L CB -0.360 41.676 42.059 -0.039 0.000 0.903 190 L HN 0.167 nan 8.230 nan 0.000 0.435 191 A N -1.349 121.458 122.820 -0.021 0.000 2.119 191 A HA -0.021 4.298 4.320 -0.002 0.000 0.216 191 A C 1.091 178.672 177.584 -0.004 0.000 1.152 191 A CA 0.712 52.750 52.037 0.002 0.000 0.708 191 A CB -0.427 18.574 19.000 0.003 0.000 0.805 191 A HN 0.293 nan 8.150 nan 0.000 0.460 192 T N 1.785 116.329 114.554 -0.016 0.000 2.811 192 T HA 0.343 4.692 4.350 -0.002 0.000 0.309 192 T C -1.921 172.774 174.700 -0.009 0.000 1.005 192 T CA -1.019 61.073 62.100 -0.014 0.000 0.955 192 T CB 1.273 70.128 68.868 -0.022 0.000 0.970 192 T HN 0.093 nan 8.240 nan 0.000 0.496 193 P HA -0.190 nan 4.420 nan 0.000 0.216 193 P C 1.736 179.034 177.300 -0.003 0.000 1.154 193 P CA 1.067 64.167 63.100 0.000 0.000 0.865 193 P CB 0.073 31.775 31.700 0.002 0.000 0.789 194 S N -1.514 114.182 115.700 -0.005 0.000 2.522 194 S HA -0.012 4.457 4.470 -0.002 0.000 0.227 194 S C 0.974 175.568 174.600 -0.010 0.000 0.986 194 S CA 0.071 58.267 58.200 -0.007 0.000 0.929 194 S CB -1.345 61.851 63.200 -0.007 0.000 0.769 194 S HN 0.226 nan 8.310 nan 0.000 0.529 195 S N 1.574 117.266 115.700 -0.014 0.000 2.566 195 S HA 0.509 4.977 4.470 -0.002 0.000 0.280 195 S C 0.161 174.752 174.600 -0.015 0.000 1.343 195 S CA -0.374 57.814 58.200 -0.019 0.000 1.036 195 S CB 0.416 63.599 63.200 -0.028 0.000 0.866 195 S HN 0.730 nan 8.310 nan 0.000 0.526 196 A N 2.234 125.044 122.820 -0.016 0.000 2.309 196 A HA 0.507 4.825 4.320 -0.002 0.000 0.290 196 A C 0.928 178.506 177.584 -0.011 0.000 1.206 196 A CA -0.802 51.228 52.037 -0.011 0.000 0.850 196 A CB -0.164 18.830 19.000 -0.011 0.000 1.118 196 A HN 0.966 nan 8.150 nan 0.000 0.523 197 I N 2.908 123.474 120.570 -0.005 0.000 2.248 197 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 197 I C 1.863 177.980 176.117 -0.001 0.000 1.107 197 I CA 1.601 62.900 61.300 -0.001 0.000 1.373 197 I CB -0.173 37.829 38.000 0.004 0.000 1.055 197 I HN 0.742 nan 8.210 nan 0.000 0.418 198 L N -0.235 120.988 121.223 -0.001 0.000 2.201 198 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 198 L C 2.011 178.880 176.870 -0.002 0.000 1.105 198 L CA 0.961 55.802 54.840 0.001 0.000 0.775 198 L CB -0.820 41.240 42.059 0.002 0.000 0.913 198 L HN 0.254 nan 8.230 nan 0.000 0.440 199 D N 0.287 120.681 120.400 -0.010 0.000 2.103 199 D HA -0.105 4.534 4.640 -0.002 0.000 0.199 199 D C 2.193 178.477 176.300 -0.026 0.000 0.978 199 D CA 1.089 55.077 54.000 -0.019 0.000 0.829 199 D CB 0.016 40.799 40.800 -0.028 0.000 0.981 199 D HN 0.164 nan 8.370 nan 0.000 0.464 200 I N 1.678 122.232 120.570 -0.028 0.000 2.127 200 I HA -0.229 3.940 4.170 -0.002 0.000 0.241 200 I C 2.362 178.476 176.117 -0.005 0.000 1.075 200 I CA 1.190 62.470 61.300 -0.033 0.000 1.334 200 I CB -0.536 37.449 38.000 -0.025 0.000 1.040 200 I HN 0.001 nan 8.210 nan 0.000 0.405 201 E N 1.177 121.382 120.200 0.008 0.000 2.077 201 E HA -0.274 4.075 4.350 -0.002 0.000 0.193 201 E C 2.453 179.072 176.600 0.032 0.000 0.989 201 E CA 1.361 57.775 56.400 0.024 0.000 0.800 201 E CB -0.198 29.514 29.700 0.020 0.000 0.746 201 E HN 0.420 nan 8.360 nan 0.000 0.452 202 R N 0.288 120.802 120.500 0.022 0.000 2.103 202 R HA -0.148 4.190 4.340 -0.002 0.000 0.242 202 R C 2.384 178.716 176.300 0.053 0.000 1.142 202 R CA 1.633 57.751 56.100 0.029 0.000 0.960 202 R CB 0.016 30.326 30.300 0.016 0.000 0.858 202 R HN -0.011 nan 8.270 nan 0.000 0.439 203 K N 0.018 120.447 120.400 0.048 0.000 2.026 203 K HA -0.098 4.221 4.320 -0.002 0.000 0.208 203 K C 2.103 178.859 176.600 0.259 0.000 1.048 203 K CA 1.342 57.693 56.287 0.108 0.000 0.929 203 K CB -0.490 31.950 32.500 -0.100 0.000 0.713 203 K HN 0.120 nan 8.250 nan 0.000 0.439 204 V N 1.405 121.428 119.914 0.182 0.000 2.343 204 V HA -0.212 3.906 4.120 -0.002 0.000 0.247 204 V C 2.284 178.435 176.094 0.096 0.000 1.051 204 V CA 2.110 64.510 62.300 0.168 0.000 1.036 204 V CB -0.829 31.059 31.823 0.108 0.000 0.654 204 V HN 0.356 nan 8.190 nan 0.000 0.451 205 T N 0.274 114.872 114.554 0.073 0.000 2.788 205 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 205 T C 2.044 176.768 174.700 0.040 0.000 1.044 205 T CA 2.099 64.227 62.100 0.047 0.000 1.139 205 T CB -0.419 68.472 68.868 0.037 0.000 0.867 205 T HN 0.801 nan 8.240 nan 0.000 0.454 206 T N 1.129 115.717 114.554 0.057 0.000 2.812 206 T HA 0.004 4.353 4.350 -0.002 0.000 0.264 206 T C 1.974 176.682 174.700 0.012 0.000 1.042 206 T CA 0.759 62.886 62.100 0.045 0.000 1.140 206 T CB -0.647 68.264 68.868 0.071 0.000 0.870 206 T HN 0.174 nan 8.240 nan 0.000 0.445 207 L N 2.091 123.305 121.223 -0.015 0.000 2.012 207 L HA -0.031 4.308 4.340 -0.002 0.000 0.210 207 L C 2.537 179.366 176.870 -0.067 0.000 1.073 207 L CA 2.209 56.961 54.840 -0.147 0.000 0.748 207 L CB -1.509 40.335 42.059 -0.358 0.000 0.891 207 L HN 0.298 nan 8.230 nan 0.000 0.431 208 T N -0.214 114.326 114.554 -0.023 0.000 2.737 208 T HA -0.220 4.129 4.350 -0.002 0.000 0.269 208 T C 1.873 176.565 174.700 -0.012 0.000 1.040 208 T CA 1.922 64.015 62.100 -0.010 0.000 1.142 208 T CB -0.254 68.619 68.868 0.008 0.000 0.861 208 T HN 0.397 nan 8.240 nan 0.000 0.456 209 R N 0.886 121.382 120.500 -0.007 0.000 2.334 209 R HA 0.140 4.479 4.340 -0.002 0.000 0.216 209 R C 2.623 178.918 176.300 -0.009 0.000 0.905 209 R CA 0.536 56.633 56.100 -0.005 0.000 1.064 209 R CB 0.052 30.353 30.300 0.002 0.000 1.046 209 R HN 0.443 nan 8.270 nan 0.000 0.508 210 S N -0.306 115.384 115.700 -0.017 0.000 2.419 210 S HA -0.044 4.425 4.470 -0.002 0.000 0.233 210 S C 1.655 176.246 174.600 -0.014 0.000 1.016 210 S CA 0.939 59.129 58.200 -0.017 0.000 0.974 210 S CB -0.024 63.156 63.200 -0.033 0.000 0.786 210 S HN 0.468 nan 8.310 nan 0.000 0.492 211 G N 0.826 109.616 108.800 -0.018 0.000 2.175 211 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.244 211 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.244 211 G C 0.487 175.377 174.900 -0.017 0.000 0.982 211 G CA 0.355 45.446 45.100 -0.016 0.000 0.641 211 G HN 0.574 nan 8.290 nan 0.000 0.527 212 E N -0.460 119.729 120.200 -0.018 0.000 2.435 212 E HA 0.242 4.591 4.350 -0.002 0.000 0.195 212 E C 1.107 177.696 176.600 -0.019 0.000 1.029 212 E CA -0.147 56.253 56.400 -0.001 0.000 0.865 212 E CB 0.229 29.935 29.700 0.011 0.000 0.833 212 E HN 0.519 nan 8.360 nan 0.000 0.510 213 L N 3.533 124.717 121.223 -0.066 0.000 2.367 213 L HA 0.170 4.509 4.340 -0.002 0.000 0.275 213 L C -1.972 174.808 176.870 -0.149 0.000 1.129 213 L CA -1.893 52.848 54.840 -0.165 0.000 0.839 213 L CB 0.361 42.350 42.059 -0.118 0.000 1.133 213 L HN -0.137 nan 8.230 nan 0.000 0.453 214 P HA 0.003 nan 4.420 nan 0.000 0.269 214 P C 0.060 177.311 177.300 -0.080 0.000 1.252 214 P CA 0.033 63.057 63.100 -0.126 0.000 0.780 214 P CB 0.808 32.423 31.700 -0.141 0.000 0.829 215 V N -0.263 119.621 119.914 -0.050 0.000 2.991 215 V HA 0.165 4.284 4.120 -0.002 0.000 0.355 215 V C 1.107 177.175 176.094 -0.042 0.000 1.384 215 V CA -0.130 62.160 62.300 -0.017 0.000 1.171 215 V CB -0.131 31.696 31.823 0.007 0.000 1.190 215 V HN 0.211 nan 8.190 nan 0.000 0.540 216 D N 1.934 122.288 120.400 -0.076 0.000 2.172 216 D HA -0.198 4.441 4.640 -0.002 0.000 0.196 216 D C 1.473 177.673 176.300 -0.168 0.000 0.999 216 D CA 1.953 55.894 54.000 -0.099 0.000 0.856 216 D CB 0.179 40.921 40.800 -0.097 0.000 0.934 216 D HN 0.592 nan 8.370 nan 0.000 0.453 217 N N -0.300 118.221 118.700 -0.298 0.000 2.305 217 N HA -0.033 4.706 4.740 -0.002 0.000 0.179 217 N C 1.539 176.714 175.510 -0.558 0.000 1.019 217 N CA 0.452 53.126 53.050 -0.627 0.000 0.869 217 N CB -0.208 37.539 38.487 -1.233 0.000 1.000 217 N HN 0.151 nan 8.380 nan 0.000 0.431 218 F N 0.337 120.198 119.950 -0.148 0.000 2.754 218 F HA 0.267 4.793 4.527 -0.002 0.000 0.297 218 F C 1.986 177.785 175.800 -0.001 0.000 1.122 218 F CA 0.420 58.415 58.000 -0.008 0.000 1.400 218 F CB -0.003 39.012 39.000 0.026 0.000 1.117 218 F HN 0.139 nan 8.300 nan 0.000 0.587 219 G N 0.122 108.982 108.800 0.101 0.000 2.640 219 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.226 219 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.226 219 G C 0.288 175.222 174.900 0.056 0.000 1.222 219 G CA 0.290 45.425 45.100 0.059 0.000 0.729 219 G HN 0.554 nan 8.290 nan 0.000 0.516 220 V N -2.738 117.229 119.914 0.089 0.000 3.158 220 V HA 0.896 5.015 4.120 -0.002 0.000 0.311 220 V C -2.671 173.458 176.094 0.059 0.000 1.181 220 V CA -2.380 59.951 62.300 0.052 0.000 1.054 220 V CB 1.509 33.354 31.823 0.037 0.000 1.085 220 V HN 0.155 nan 8.190 nan 0.000 0.446 221 P HA 0.313 nan 4.420 nan 0.000 0.272 221 P C -0.067 177.215 177.300 -0.031 0.000 1.223 221 P CA -0.019 63.085 63.100 0.005 0.000 0.784 221 P CB 0.921 32.617 31.700 -0.007 0.000 0.923 222 L N 2.775 123.960 121.223 -0.062 0.000 2.600 222 L HA 0.443 4.781 4.340 -0.002 0.000 0.213 222 L C 0.616 177.435 176.870 -0.085 0.000 1.045 222 L CA 0.639 55.382 54.840 -0.161 0.000 0.863 222 L CB -0.904 40.919 42.059 -0.393 0.000 1.189 222 L HN 0.298 nan 8.230 nan 0.000 0.484 223 A N 0.141 122.940 122.820 -0.035 0.000 2.545 223 A HA 0.417 4.736 4.320 -0.002 0.000 0.253 223 A C 1.450 179.039 177.584 0.008 0.000 1.074 223 A CA 0.610 52.648 52.037 0.000 0.000 0.760 223 A CB -1.187 17.829 19.000 0.028 0.000 1.005 223 A HN 1.259 nan 8.150 nan 0.000 0.506 224 G N 1.139 109.948 108.800 0.015 0.000 2.184 224 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.264 224 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.264 224 G C 0.534 175.439 174.900 0.009 0.000 0.975 224 G CA 1.006 46.119 45.100 0.022 0.000 0.642 224 G HN 1.673 nan 8.290 nan 0.000 0.536 225 S N -1.468 114.226 115.700 -0.010 0.000 2.971 225 S HA 0.957 5.426 4.470 -0.002 0.000 0.320 225 S C -1.213 173.362 174.600 -0.041 0.000 1.111 225 S CA 0.241 58.429 58.200 -0.020 0.000 0.870 225 S CB 1.239 64.425 63.200 -0.023 0.000 1.331 225 S HN 1.700 nan 8.310 nan 0.000 0.635 226 L N -0.624 120.570 121.223 -0.049 0.000 2.710 226 L HA 0.698 5.037 4.340 -0.002 0.000 0.260 226 L C -1.684 175.155 176.870 -0.052 0.000 0.993 226 L CA -0.636 54.163 54.840 -0.069 0.000 0.877 226 L CB 1.047 43.072 42.059 -0.058 0.000 1.461 226 L HN 0.564 nan 8.230 nan 0.000 0.413 227 I N 1.875 122.413 120.570 -0.054 0.000 2.448 227 I HA 0.396 4.564 4.170 -0.002 0.000 0.281 227 I C -1.946 174.191 176.117 0.034 0.000 1.027 227 I CA -1.215 60.091 61.300 0.010 0.000 1.111 227 I CB 2.355 40.376 38.000 0.035 0.000 1.236 227 I HN 0.555 nan 8.210 nan 0.000 0.452 228 P HA -0.041 nan 4.420 nan 0.000 0.269 228 P C -0.758 176.603 177.300 0.101 0.000 1.601 228 P CA 0.472 63.589 63.100 0.028 0.000 0.831 228 P CB -0.165 31.546 31.700 0.018 0.000 1.688 229 W N 1.246 122.540 121.300 -0.010 0.000 3.544 229 W HA 0.368 5.027 4.660 -0.002 0.000 0.326 229 W C -1.973 174.565 176.519 0.032 0.000 1.137 229 W CA -0.711 56.641 57.345 0.010 0.000 1.252 229 W CB 1.354 30.824 29.460 0.017 0.000 1.302 229 W HN -0.260 nan 8.180 nan 0.000 0.467 230 I N 6.876 127.525 120.570 0.132 0.000 2.418 230 I HA 0.177 4.345 4.170 -0.002 0.000 0.287 230 I C 0.400 176.662 176.117 0.241 0.000 1.008 230 I CA -0.335 61.079 61.300 0.189 0.000 1.104 230 I CB 1.592 39.629 38.000 0.061 0.000 1.264 230 I HN 0.444 nan 8.210 nan 0.000 0.438 231 D N 5.409 125.983 120.400 0.290 0.000 10.448 231 D HA -0.188 4.451 4.640 -0.002 0.000 0.360 231 D C -0.364 176.131 176.300 0.325 0.000 3.024 231 D CA 0.350 54.493 54.000 0.239 0.000 2.424 231 D CB 0.522 41.415 40.800 0.156 0.000 1.149 231 D HN 0.375 nan 8.370 nan 0.000 1.024 232 K N 0.803 121.327 120.400 0.207 0.000 2.599 232 K HA -0.200 4.119 4.320 -0.002 0.000 0.275 232 K C 0.421 177.211 176.600 0.317 0.000 0.983 232 K CA 0.735 57.134 56.287 0.186 0.000 1.076 232 K CB -0.107 32.445 32.500 0.087 0.000 0.822 232 K HN 0.463 nan 8.250 nan 0.000 0.485 233 Q N 3.649 123.609 119.800 0.268 0.000 2.322 233 Q HA 0.149 4.488 4.340 -0.002 0.000 0.256 233 Q C -0.379 175.742 176.000 0.202 0.000 0.960 233 Q CA -0.569 55.464 55.803 0.384 0.000 0.934 233 Q CB 0.666 29.514 28.738 0.183 0.000 1.200 233 Q HN 0.300 nan 8.270 nan 0.000 0.435 234 L N 3.253 124.590 121.223 0.189 0.000 2.456 234 L HA 0.104 4.443 4.340 -0.002 0.000 0.257 234 L C 0.988 177.908 176.870 0.083 0.000 1.162 234 L CA 0.375 55.258 54.840 0.071 0.000 0.808 234 L CB 0.891 42.969 42.059 0.032 0.000 1.136 234 L HN 0.840 nan 8.230 nan 0.000 0.466 235 D N 0.111 120.533 120.400 0.037 0.000 2.269 235 D HA -0.124 4.515 4.640 -0.002 0.000 0.208 235 D C 1.198 177.531 176.300 0.055 0.000 0.963 235 D CA 0.948 54.972 54.000 0.041 0.000 0.864 235 D CB 0.187 40.997 40.800 0.017 0.000 0.936 235 D HN 0.642 nan 8.370 nan 0.000 0.505 236 N N -0.386 118.352 118.700 0.063 0.000 2.449 236 N HA 0.066 4.805 4.740 -0.002 0.000 0.191 236 N C 1.258 176.810 175.510 0.069 0.000 1.161 236 N CA 0.469 53.558 53.050 0.066 0.000 0.863 236 N CB 0.464 39.000 38.487 0.081 0.000 0.980 236 N HN 0.024 nan 8.380 nan 0.000 0.458 237 G N 0.423 109.281 108.800 0.097 0.000 2.179 237 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.260 237 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.260 237 G C -0.179 174.756 174.900 0.058 0.000 0.977 237 G CA 0.245 45.418 45.100 0.123 0.000 0.641 237 G HN 0.586 nan 8.290 nan 0.000 0.533 238 Q N 0.788 120.611 119.800 0.039 0.000 2.214 238 Q HA 0.642 4.980 4.340 -0.002 0.000 0.251 238 Q C 0.800 176.773 176.000 -0.044 0.000 0.936 238 Q CA 0.031 55.808 55.803 -0.042 0.000 0.894 238 Q CB 1.034 29.805 28.738 0.056 0.000 1.252 238 Q HN 0.644 nan 8.270 nan 0.000 0.448 239 S N 1.895 117.461 115.700 -0.224 0.000 2.672 239 S HA 0.257 4.726 4.470 -0.002 0.000 0.276 239 S C 0.722 175.348 174.600 0.044 0.000 1.207 239 S CA -0.611 57.512 58.200 -0.130 0.000 1.002 239 S CB 1.584 64.463 63.200 -0.536 0.000 0.998 239 S HN 0.886 nan 8.310 nan 0.000 0.542 240 R N 0.400 120.967 120.500 0.112 0.000 2.120 240 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 240 R C 1.846 178.266 176.300 0.200 0.000 1.123 240 R CA 1.463 57.654 56.100 0.151 0.000 0.975 240 R CB -0.248 30.107 30.300 0.091 0.000 0.866 240 R HN 0.767 nan 8.270 nan 0.000 0.446 241 E N 0.561 120.823 120.200 0.104 0.000 2.110 241 E HA -0.200 4.148 4.350 -0.002 0.000 0.193 241 E C 1.742 178.373 176.600 0.051 0.000 0.988 241 E CA 1.389 57.833 56.400 0.073 0.000 0.804 241 E CB 0.047 29.758 29.700 0.017 0.000 0.745 241 E HN 0.519 nan 8.360 nan 0.000 0.458 242 E N -0.497 119.709 120.200 0.010 0.000 2.152 242 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 242 E C 1.716 178.349 176.600 0.056 0.000 0.983 242 E CA 0.626 57.018 56.400 -0.013 0.000 0.818 242 E CB -0.215 29.429 29.700 -0.094 0.000 0.758 242 E HN 0.284 nan 8.360 nan 0.000 0.467 243 W N 2.139 123.412 121.300 -0.045 0.000 2.388 243 W HA -0.125 4.534 4.660 -0.002 0.000 0.294 243 W C 1.462 177.978 176.519 -0.006 0.000 1.212 243 W CA 1.225 58.558 57.345 -0.019 0.000 1.271 243 W CB 0.195 29.651 29.460 -0.006 0.000 1.126 243 W HN -0.168 nan 8.180 nan 0.000 0.535 244 K N -0.048 120.407 120.400 0.093 0.000 2.280 244 K HA -0.070 4.249 4.320 -0.002 0.000 0.202 244 K C 2.284 178.765 176.600 -0.198 0.000 1.047 244 K CA 0.981 57.214 56.287 -0.091 0.000 0.942 244 K CB -0.730 31.835 32.500 0.109 0.000 0.739 244 K HN 0.339 nan 8.250 nan 0.000 0.457 245 G N 1.656 110.372 108.800 -0.139 0.000 2.545 245 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.217 245 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.217 245 G C 1.419 176.222 174.900 -0.161 0.000 1.218 245 G CA 0.930 45.968 45.100 -0.103 0.000 0.787 245 G HN 0.350 nan 8.290 nan 0.000 0.571 246 Q N -0.112 119.549 119.800 -0.232 0.000 2.096 246 Q HA 0.152 4.491 4.340 -0.002 0.000 0.197 246 Q C 2.875 178.686 176.000 -0.315 0.000 0.964 246 Q CA 1.210 56.878 55.803 -0.225 0.000 0.838 246 Q CB -0.277 28.339 28.738 -0.204 0.000 0.906 246 Q HN 0.395 nan 8.270 nan 0.000 0.444 247 A N 1.269 123.749 122.820 -0.566 0.000 1.859 247 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 247 A C 1.823 179.210 177.584 -0.327 0.000 1.198 247 A CA 1.998 53.664 52.037 -0.618 0.000 0.629 247 A CB -0.680 17.496 19.000 -1.373 0.000 0.830 247 A HN 0.550 nan 8.150 nan 0.000 0.446 248 E N -1.386 118.651 120.200 -0.271 0.000 2.158 248 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 248 E C 2.101 178.616 176.600 -0.141 0.000 0.982 248 E CA 1.171 57.485 56.400 -0.144 0.000 0.823 248 E CB -0.246 29.403 29.700 -0.085 0.000 0.766 248 E HN 0.599 nan 8.360 nan 0.000 0.468 249 T N 1.533 115.983 114.554 -0.173 0.000 2.708 249 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 249 T C 1.648 176.229 174.700 -0.197 0.000 1.037 249 T CA 1.067 63.034 62.100 -0.221 0.000 1.146 249 T CB -0.186 68.537 68.868 -0.243 0.000 0.865 249 T HN 0.131 nan 8.240 nan 0.000 0.435 250 N N 0.744 119.355 118.700 -0.148 0.000 2.188 250 N HA -0.061 4.678 4.740 -0.002 0.000 0.184 250 N C 1.926 177.389 175.510 -0.078 0.000 1.018 250 N CA 0.946 53.936 53.050 -0.100 0.000 0.858 250 N CB -0.151 38.288 38.487 -0.080 0.000 0.989 250 N HN 0.433 nan 8.380 nan 0.000 0.426 251 K N 1.210 121.562 120.400 -0.080 0.000 2.025 251 K HA 0.018 4.336 4.320 -0.002 0.000 0.207 251 K C 2.129 178.707 176.600 -0.037 0.000 1.049 251 K CA 0.646 56.906 56.287 -0.045 0.000 0.933 251 K CB -0.052 32.427 32.500 -0.035 0.000 0.714 251 K HN 0.008 nan 8.250 nan 0.000 0.438 252 I N 1.210 121.745 120.570 -0.058 0.000 2.127 252 I HA -0.313 3.856 4.170 -0.002 0.000 0.241 252 I C 2.023 178.109 176.117 -0.052 0.000 1.075 252 I CA 1.375 62.645 61.300 -0.050 0.000 1.334 252 I CB -0.164 37.785 38.000 -0.085 0.000 1.040 252 I HN 0.211 nan 8.210 nan 0.000 0.405 253 L N 0.200 121.369 121.223 -0.091 0.000 2.552 253 L HA -0.049 4.289 4.340 -0.002 0.000 0.227 253 L C 0.604 177.458 176.870 -0.027 0.000 1.146 253 L CA 0.183 54.981 54.840 -0.071 0.000 0.858 253 L CB -0.721 41.265 42.059 -0.121 0.000 0.969 253 L HN 0.447 nan 8.230 nan 0.000 0.451 254 N N 1.151 119.836 118.700 -0.025 0.000 2.714 254 N HA -0.163 4.576 4.740 -0.002 0.000 0.253 254 N C 0.217 175.726 175.510 -0.001 0.000 1.024 254 N CA 0.818 53.864 53.050 -0.007 0.000 0.726 254 N CB -0.929 37.562 38.487 0.007 0.000 0.908 254 N HN 0.472 nan 8.380 nan 0.000 0.542 255 T N -2.746 111.803 114.554 -0.007 0.000 2.932 255 T HA 0.280 4.629 4.350 -0.002 0.000 0.312 255 T C 1.537 176.242 174.700 0.009 0.000 1.071 255 T CA 0.011 62.115 62.100 0.007 0.000 1.128 255 T CB 1.234 70.108 68.868 0.010 0.000 0.984 255 T HN 0.476 nan 8.240 nan 0.000 0.549 256 S N 0.811 116.520 115.700 0.015 0.000 2.501 256 S HA 0.214 4.682 4.470 -0.002 0.000 0.220 256 S C 0.465 175.074 174.600 0.014 0.000 0.997 256 S CA -0.519 57.689 58.200 0.013 0.000 0.919 256 S CB 0.045 63.253 63.200 0.014 0.000 0.778 256 S HN 0.681 nan 8.310 nan 0.000 0.523 257 S N 1.349 117.059 115.700 0.018 0.000 2.677 257 S HA 0.480 4.949 4.470 -0.002 0.000 0.283 257 S C -0.597 174.017 174.600 0.023 0.000 1.159 257 S CA -0.746 57.466 58.200 0.020 0.000 1.001 257 S CB 1.937 65.150 63.200 0.022 0.000 1.032 257 S HN 0.190 nan 8.310 nan 0.000 0.487 258 V N 4.203 124.127 119.914 0.018 0.000 2.557 258 V HA 0.031 4.150 4.120 -0.002 0.000 0.301 258 V C 0.090 176.207 176.094 0.038 0.000 1.026 258 V CA 0.513 62.822 62.300 0.016 0.000 1.137 258 V CB -0.346 31.480 31.823 0.005 0.000 0.917 258 V HN 0.712 nan 8.190 nan 0.000 0.484 259 I N 8.008 128.609 120.570 0.051 0.000 2.304 259 I HA 0.308 4.477 4.170 -0.002 0.000 0.291 259 I C -2.262 173.912 176.117 0.096 0.000 1.018 259 I CA -2.034 59.325 61.300 0.099 0.000 1.260 259 I CB 1.597 39.691 38.000 0.158 0.000 1.390 259 I HN 0.431 nan 8.210 nan 0.000 0.475 260 P HA 0.108 nan 4.420 nan 0.000 0.267 260 P C -0.923 176.461 177.300 0.139 0.000 1.209 260 P CA 0.029 63.182 63.100 0.088 0.000 0.763 260 P CB 0.691 32.431 31.700 0.067 0.000 0.816 261 V N 4.216 124.174 119.914 0.073 0.000 2.525 261 V HA 0.544 4.663 4.120 -0.002 0.000 0.299 261 V C -0.372 175.746 176.094 0.040 0.000 1.034 261 V CA -0.204 62.157 62.300 0.102 0.000 0.863 261 V CB 2.115 33.983 31.823 0.074 0.000 0.999 261 V HN 0.481 nan 8.190 nan 0.000 0.423 262 D N 1.602 122.040 120.400 0.063 0.000 2.665 262 D HA 0.836 5.475 4.640 -0.002 0.000 0.287 262 D C -0.035 176.279 176.300 0.024 0.000 1.266 262 D CA 0.840 54.846 54.000 0.010 0.000 0.830 262 D CB 2.561 43.343 40.800 -0.031 0.000 1.356 262 D HN 0.915 nan 8.370 nan 0.000 0.437 263 G N -0.617 108.171 108.800 -0.021 0.000 2.356 263 G HA2 0.275 4.234 3.960 -0.002 0.000 0.266 263 G HA3 0.275 4.234 3.960 -0.002 0.000 0.266 263 G C -1.878 172.971 174.900 -0.085 0.000 1.312 263 G CA -0.698 44.381 45.100 -0.035 0.000 0.922 263 G HN 0.451 nan 8.290 nan 0.000 0.480 264 L N -0.086 121.073 121.223 -0.106 0.000 2.341 264 L HA 0.559 4.898 4.340 -0.002 0.000 0.278 264 L C -0.396 176.373 176.870 -0.169 0.000 1.005 264 L CA -0.831 53.918 54.840 -0.152 0.000 0.818 264 L CB 2.049 44.021 42.059 -0.145 0.000 1.259 264 L HN 0.575 nan 8.230 nan 0.000 0.418 265 C N 3.675 122.864 119.300 -0.185 0.000 2.239 265 C HA 0.574 5.033 4.460 -0.002 0.000 0.325 265 C C 0.363 175.254 174.990 -0.165 0.000 1.231 265 C CA -0.678 58.238 59.018 -0.171 0.000 1.652 265 C CB 0.467 28.121 27.740 -0.144 0.000 2.284 265 C HN 0.461 nan 8.230 nan 0.000 0.499 266 V N 4.283 124.089 119.914 -0.179 0.000 2.555 266 V HA 0.503 4.622 4.120 -0.002 0.000 0.302 266 V C 0.053 176.071 176.094 -0.127 0.000 1.038 266 V CA -0.760 61.446 62.300 -0.155 0.000 0.887 266 V CB 1.732 33.421 31.823 -0.223 0.000 0.991 266 V HN 0.779 nan 8.190 nan 0.000 0.434 267 R N 3.041 123.492 120.500 -0.082 0.000 2.265 267 R HA 0.656 4.995 4.340 -0.002 0.000 0.314 267 R C -0.561 175.673 176.300 -0.110 0.000 1.053 267 R CA -0.186 55.864 56.100 -0.082 0.000 0.931 267 R CB 1.222 31.473 30.300 -0.081 0.000 1.024 267 R HN 0.756 nan 8.270 nan 0.000 0.457 268 V N 1.061 120.935 119.914 -0.068 0.000 3.155 268 V HA 0.700 4.819 4.120 -0.002 0.000 0.313 268 V C 0.571 176.640 176.094 -0.042 0.000 1.162 268 V CA -0.658 61.621 62.300 -0.035 0.000 1.048 268 V CB 1.814 33.678 31.823 0.069 0.000 1.092 268 V HN 0.769 nan 8.190 nan 0.000 0.447 269 G N 0.429 109.219 108.800 -0.017 0.000 3.263 269 G HA2 0.533 4.491 3.960 -0.002 0.000 0.246 269 G HA3 0.533 4.491 3.960 -0.002 0.000 0.246 269 G C 0.180 175.104 174.900 0.040 0.000 0.982 269 G CA 0.492 45.587 45.100 -0.007 0.000 1.897 269 G HN 1.444 nan 8.290 nan 0.000 0.624 270 A N -0.141 122.717 122.820 0.063 0.000 2.337 270 A HA 0.757 5.076 4.320 -0.002 0.000 0.331 270 A C 0.926 178.569 177.584 0.099 0.000 1.137 270 A CA -0.713 51.377 52.037 0.087 0.000 0.807 270 A CB 1.301 20.370 19.000 0.115 0.000 1.250 270 A HN 0.217 nan 8.150 nan 0.000 0.468 271 L N -0.187 121.088 121.223 0.086 0.000 2.071 271 L HA 0.106 4.445 4.340 -0.002 0.000 0.201 271 L C 2.389 179.304 176.870 0.075 0.000 1.076 271 L CA 1.104 55.995 54.840 0.086 0.000 0.755 271 L CB -0.097 41.999 42.059 0.063 0.000 0.915 271 L HN 0.856 nan 8.230 nan 0.000 0.445 272 R N -2.455 118.073 120.500 0.047 0.000 2.453 272 R HA 0.214 4.552 4.340 -0.002 0.000 0.233 272 R C 0.025 176.301 176.300 -0.039 0.000 0.895 272 R CA -0.263 55.837 56.100 -0.000 0.000 1.028 272 R CB 0.836 31.130 30.300 -0.010 0.000 1.255 272 R HN 0.242 nan 8.270 nan 0.000 0.571 273 C N 1.896 121.211 119.300 0.024 0.000 2.330 273 C HA 0.404 4.863 4.460 -0.002 0.000 0.344 273 C C -0.185 174.901 174.990 0.161 0.000 1.273 273 C CA -0.750 58.291 59.018 0.039 0.000 1.879 273 C CB 0.260 28.038 27.740 0.063 0.000 2.376 273 C HN 0.317 nan 8.230 nan 0.000 0.534 274 H N 1.200 120.297 119.070 0.045 0.000 2.467 274 H HA 0.505 5.060 4.556 -0.002 0.000 0.326 274 H C -0.103 175.219 175.328 -0.011 0.000 1.094 274 H CA 0.043 56.113 56.048 0.037 0.000 1.253 274 H CB 1.387 31.172 29.762 0.037 0.000 1.439 274 H HN 0.595 nan 8.280 nan 0.000 0.479 275 S N 2.816 118.557 115.700 0.068 0.000 2.532 275 S HA 0.551 5.020 4.470 -0.002 0.000 0.301 275 S C -0.498 173.927 174.600 -0.293 0.000 1.083 275 S CA -0.916 57.154 58.200 -0.217 0.000 1.025 275 S CB 1.857 64.886 63.200 -0.285 0.000 1.056 275 S HN 0.522 nan 8.310 nan 0.000 0.494 276 Q N 0.714 120.126 119.800 -0.647 0.000 2.315 276 Q HA 0.672 5.011 4.340 -0.002 0.000 0.273 276 Q C -1.335 174.122 176.000 -0.906 0.000 1.053 276 Q CA -0.831 54.597 55.803 -0.625 0.000 0.817 276 Q CB 2.280 30.637 28.738 -0.635 0.000 1.326 276 Q HN 0.724 nan 8.270 nan 0.000 0.423 277 A N 2.399 124.926 122.820 -0.490 0.000 2.292 277 A HA 0.813 5.132 4.320 -0.002 0.000 0.319 277 A C -1.260 176.100 177.584 -0.373 0.000 1.206 277 A CA -0.241 51.728 52.037 -0.113 0.000 0.835 277 A CB 0.253 19.439 19.000 0.311 0.000 1.164 277 A HN 0.555 nan 8.150 nan 0.000 0.505 278 F N 0.297 120.332 119.950 0.142 0.000 2.563 278 F HA 0.578 5.104 4.527 -0.002 0.000 0.316 278 F C 0.500 176.375 175.800 0.124 0.000 1.076 278 F CA -0.361 57.708 58.000 0.115 0.000 0.921 278 F CB 2.841 41.882 39.000 0.068 0.000 1.209 278 F HN 0.373 nan 8.300 nan 0.000 0.462 279 T N 4.534 119.300 114.554 0.352 0.000 2.912 279 T HA 0.496 4.845 4.350 -0.002 0.000 0.326 279 T C -0.691 174.106 174.700 0.162 0.000 1.080 279 T CA -0.348 61.916 62.100 0.273 0.000 1.000 279 T CB 0.197 69.282 68.868 0.361 0.000 1.008 279 T HN 0.162 nan 8.240 nan 0.000 0.473 280 I N 3.233 123.780 120.570 -0.037 0.000 2.354 280 I HA 0.415 4.584 4.170 -0.002 0.000 0.292 280 I C 0.336 176.085 176.117 -0.614 0.000 0.989 280 I CA -0.991 60.135 61.300 -0.290 0.000 1.188 280 I CB 1.593 39.440 38.000 -0.256 0.000 1.342 280 I HN 0.452 nan 8.210 nan 0.000 0.457 281 K N 7.163 126.891 120.400 -1.121 0.000 2.234 281 K HA 0.547 4.865 4.320 -0.002 0.000 0.277 281 K C -0.927 175.185 176.600 -0.813 0.000 1.038 281 K CA -0.513 54.989 56.287 -1.308 0.000 0.888 281 K CB 0.889 32.129 32.500 -2.101 0.000 1.091 281 K HN 0.506 nan 8.250 nan 0.000 0.467 282 L N 4.597 125.462 121.223 -0.596 0.000 2.375 282 L HA 0.256 4.594 4.340 -0.002 0.000 0.271 282 L C 1.225 177.898 176.870 -0.328 0.000 1.107 282 L CA -0.468 54.133 54.840 -0.399 0.000 0.806 282 L CB 1.084 42.966 42.059 -0.294 0.000 1.146 282 L HN 0.655 nan 8.230 nan 0.000 0.447 283 K N 1.298 121.553 120.400 -0.242 0.000 2.439 283 K HA -0.037 4.282 4.320 -0.002 0.000 0.197 283 K C -0.244 176.277 176.600 -0.133 0.000 1.041 283 K CA 0.858 57.044 56.287 -0.168 0.000 0.970 283 K CB 0.002 32.427 32.500 -0.126 0.000 0.773 283 K HN 0.523 nan 8.250 nan 0.000 0.479 284 K N 0.023 120.339 120.400 -0.139 0.000 2.562 284 K HA 0.120 4.439 4.320 -0.002 0.000 0.267 284 K C -1.678 174.862 176.600 -0.099 0.000 0.938 284 K CA -0.918 55.308 56.287 -0.101 0.000 0.840 284 K CB 1.159 33.613 32.500 -0.077 0.000 1.390 284 K HN -0.292 nan 8.250 nan 0.000 0.428 285 D N 2.680 123.037 120.400 -0.071 0.000 2.383 285 D HA 0.079 4.718 4.640 -0.002 0.000 0.275 285 D C -0.689 175.578 176.300 -0.055 0.000 1.344 285 D CA 0.178 54.145 54.000 -0.056 0.000 0.984 285 D CB 0.278 41.059 40.800 -0.031 0.000 1.104 285 D HN 0.366 nan 8.370 nan 0.000 0.524 286 V N 3.215 123.089 119.914 -0.066 0.000 2.581 286 V HA 0.297 4.416 4.120 -0.002 0.000 0.303 286 V C 0.749 176.815 176.094 -0.047 0.000 1.041 286 V CA -1.028 61.236 62.300 -0.059 0.000 0.907 286 V CB 1.619 33.395 31.823 -0.077 0.000 0.994 286 V HN 0.632 nan 8.190 nan 0.000 0.442 287 S N 3.995 119.673 115.700 -0.037 0.000 2.593 287 S HA 0.258 4.727 4.470 -0.002 0.000 0.269 287 S C 1.008 175.591 174.600 -0.030 0.000 1.334 287 S CA -0.450 57.734 58.200 -0.028 0.000 1.015 287 S CB 0.642 63.829 63.200 -0.022 0.000 0.912 287 S HN 0.434 nan 8.310 nan 0.000 0.541 288 I N 1.971 122.528 120.570 -0.022 0.000 2.252 288 I HA 0.049 4.218 4.170 -0.002 0.000 0.245 288 I C -0.784 175.321 176.117 -0.020 0.000 1.102 288 I CA 0.111 61.399 61.300 -0.020 0.000 1.385 288 I CB -2.733 35.261 38.000 -0.010 0.000 1.064 288 I HN 0.559 nan 8.210 nan 0.000 0.414 289 P HA -0.075 nan 4.420 nan 0.000 0.218 289 P C 1.739 179.027 177.300 -0.020 0.000 1.149 289 P CA 1.415 64.505 63.100 -0.016 0.000 0.817 289 P CB -0.036 31.655 31.700 -0.014 0.000 0.785 290 T N -0.790 113.750 114.554 -0.025 0.000 2.698 290 T HA -0.091 4.257 4.350 -0.002 0.000 0.260 290 T C 1.861 176.541 174.700 -0.034 0.000 1.044 290 T CA 1.232 63.314 62.100 -0.029 0.000 1.149 290 T CB -1.133 67.715 68.868 -0.034 0.000 0.864 290 T HN -0.159 nan 8.240 nan 0.000 0.419 291 V N 1.778 121.667 119.914 -0.043 0.000 2.317 291 V HA -0.271 3.848 4.120 -0.002 0.000 0.251 291 V C 2.517 178.586 176.094 -0.041 0.000 1.065 291 V CA 1.900 64.168 62.300 -0.054 0.000 1.049 291 V CB -0.680 31.106 31.823 -0.061 0.000 0.651 291 V HN 0.559 nan 8.190 nan 0.000 0.450 292 E N -0.531 119.652 120.200 -0.028 0.000 2.077 292 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 292 E C 2.294 178.884 176.600 -0.017 0.000 0.989 292 E CA 1.501 57.890 56.400 -0.019 0.000 0.800 292 E CB -0.123 29.569 29.700 -0.013 0.000 0.746 292 E HN 0.708 nan 8.360 nan 0.000 0.452 293 E N 0.480 120.669 120.200 -0.019 0.000 2.072 293 E HA -0.138 4.210 4.350 -0.002 0.000 0.190 293 E C 2.269 178.861 176.600 -0.014 0.000 0.982 293 E CA 0.626 57.016 56.400 -0.017 0.000 0.803 293 E CB -0.025 29.663 29.700 -0.019 0.000 0.755 293 E HN 0.243 nan 8.360 nan 0.000 0.453 294 L N 0.745 121.958 121.223 -0.017 0.000 2.046 294 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 294 L C 2.496 179.373 176.870 0.013 0.000 1.077 294 L CA 0.968 55.804 54.840 -0.008 0.000 0.747 294 L CB -0.479 41.564 42.059 -0.027 0.000 0.896 294 L HN 0.173 nan 8.230 nan 0.000 0.432 295 L N -0.276 120.942 121.223 -0.007 0.000 2.044 295 L HA -0.128 4.211 4.340 -0.002 0.000 0.205 295 L C 2.856 179.740 176.870 0.023 0.000 1.075 295 L CA 1.112 55.950 54.840 -0.003 0.000 0.747 295 L CB -0.664 41.376 42.059 -0.031 0.000 0.903 295 L HN 0.211 nan 8.230 nan 0.000 0.435 296 A N -0.213 122.611 122.820 0.007 0.000 2.015 296 A HA -0.040 4.279 4.320 -0.002 0.000 0.219 296 A C 2.317 179.898 177.584 -0.005 0.000 1.163 296 A CA 1.501 53.538 52.037 -0.001 0.000 0.646 296 A CB -0.467 18.525 19.000 -0.012 0.000 0.806 296 A HN 0.403 nan 8.150 nan 0.000 0.448 297 A N -1.971 120.852 122.820 0.006 0.000 2.178 297 A HA 0.038 4.357 4.320 -0.002 0.000 0.211 297 A C 1.889 179.471 177.584 -0.002 0.000 1.157 297 A CA 0.933 52.963 52.037 -0.012 0.000 0.780 297 A CB -0.696 18.294 19.000 -0.016 0.000 0.828 297 A HN 0.687 nan 8.150 nan 0.000 0.476 298 H N 1.445 120.494 119.070 -0.036 0.000 2.357 298 H HA -0.055 4.500 4.556 -0.002 0.000 0.301 298 H C -0.082 175.234 175.328 -0.020 0.000 1.082 298 H CA 1.797 57.831 56.048 -0.023 0.000 1.342 298 H CB 0.125 29.878 29.762 -0.014 0.000 1.389 298 H HN 0.708 nan 8.280 nan 0.000 0.511 299 N N -1.612 117.159 118.700 0.118 0.000 2.598 299 N HA 0.142 4.881 4.740 -0.002 0.000 0.263 299 N C -2.511 172.943 175.510 -0.093 0.000 1.254 299 N CA -1.183 51.896 53.050 0.048 0.000 0.863 299 N CB 1.604 40.279 38.487 0.313 0.000 1.586 299 N HN -0.238 nan 8.380 nan 0.000 0.491 300 P HA -0.040 nan 4.420 nan 0.000 0.234 300 P C -0.066 176.928 177.300 -0.509 0.000 1.167 300 P CA 0.874 63.659 63.100 -0.525 0.000 0.763 300 P CB 0.086 31.329 31.700 -0.761 0.000 0.835 301 W N 0.191 121.482 121.300 -0.015 0.000 2.812 301 W HA 0.342 5.001 4.660 -0.001 0.000 0.263 301 W C 0.991 177.486 176.519 -0.040 0.000 1.284 301 W CA -0.045 57.293 57.345 -0.012 0.000 1.430 301 W CB -0.439 28.968 29.460 -0.089 0.000 1.088 301 W HN -0.067 nan 8.180 nan 0.000 0.623 302 A N 2.272 125.164 122.820 0.119 0.000 3.026 302 A HA 0.121 4.440 4.320 -0.002 0.000 0.272 302 A C 0.434 178.040 177.584 0.036 0.000 1.782 302 A CA 0.111 52.183 52.037 0.058 0.000 1.451 302 A CB -0.923 18.097 19.000 0.033 0.000 1.081 302 A HN 0.100 nan 8.150 nan 0.000 0.611 303 K N 1.688 122.118 120.400 0.050 0.000 2.379 303 K HA 0.319 4.638 4.320 -0.002 0.000 0.284 303 K C -0.820 175.800 176.600 0.033 0.000 1.044 303 K CA -0.184 56.123 56.287 0.033 0.000 0.974 303 K CB 0.537 33.065 32.500 0.047 0.000 0.962 303 K HN 0.231 nan 8.250 nan 0.000 0.474 304 V N 6.067 125.993 119.914 0.020 0.000 2.368 304 V HA 0.100 4.219 4.120 -0.002 0.000 0.266 304 V C -0.266 175.843 176.094 0.025 0.000 1.045 304 V CA -0.761 61.552 62.300 0.022 0.000 0.899 304 V CB 1.208 33.037 31.823 0.009 0.000 1.006 304 V HN 0.530 nan 8.190 nan 0.000 0.470 305 V N 8.768 128.704 119.914 0.038 0.000 2.432 305 V HA 0.236 4.355 4.120 -0.002 0.000 0.271 305 V C -1.938 174.174 176.094 0.029 0.000 1.046 305 V CA -1.713 60.608 62.300 0.036 0.000 0.945 305 V CB 1.093 32.947 31.823 0.050 0.000 0.992 305 V HN 0.729 nan 8.190 nan 0.000 0.471 306 P HA -0.039 nan 4.420 nan 0.000 0.266 306 P C 0.301 177.609 177.300 0.014 0.000 1.193 306 P CA 0.149 63.257 63.100 0.013 0.000 0.770 306 P CB 0.251 31.955 31.700 0.008 0.000 0.836 307 N N 2.541 121.247 118.700 0.012 0.000 3.210 307 N HA -0.035 4.704 4.740 -0.002 0.000 0.314 307 N C -0.859 174.651 175.510 0.001 0.000 1.291 307 N CA -0.039 53.017 53.050 0.009 0.000 1.202 307 N CB -0.346 38.148 38.487 0.010 0.000 1.475 307 N HN 0.322 nan 8.380 nan 0.000 0.554 308 D N 0.634 121.034 120.400 -0.000 0.000 2.619 308 D HA 0.083 4.722 4.640 -0.002 0.000 0.241 308 D C 0.831 177.125 176.300 -0.009 0.000 1.087 308 D CA -0.534 53.463 54.000 -0.005 0.000 0.851 308 D CB 2.198 42.997 40.800 -0.002 0.000 1.474 308 D HN 0.226 nan 8.370 nan 0.000 0.478 309 R N 1.244 121.736 120.500 -0.013 0.000 2.122 309 R HA -0.236 4.103 4.340 -0.002 0.000 0.236 309 R C 1.310 177.600 176.300 -0.015 0.000 1.129 309 R CA 2.019 58.108 56.100 -0.018 0.000 0.925 309 R CB 0.125 30.414 30.300 -0.017 0.000 0.850 309 R HN 0.350 nan 8.270 nan 0.000 0.431 310 E N 0.315 120.510 120.200 -0.009 0.000 2.023 310 E HA -0.214 4.134 4.350 -0.002 0.000 0.196 310 E C 1.906 178.505 176.600 -0.002 0.000 1.003 310 E CA 2.100 58.496 56.400 -0.006 0.000 0.809 310 E CB -0.394 29.304 29.700 -0.003 0.000 0.755 310 E HN 0.586 nan 8.360 nan 0.000 0.449 311 I N -0.745 119.826 120.570 0.001 0.000 2.286 311 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 311 I C 2.083 178.205 176.117 0.008 0.000 1.115 311 I CA 1.438 62.742 61.300 0.007 0.000 1.392 311 I CB -0.940 37.065 38.000 0.009 0.000 1.065 311 I HN -0.054 nan 8.210 nan 0.000 0.418 312 T N 1.474 116.029 114.554 0.001 0.000 2.684 312 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 312 T C 1.944 176.639 174.700 -0.009 0.000 1.036 312 T CA 1.926 64.025 62.100 -0.003 0.000 1.148 312 T CB -0.294 68.559 68.868 -0.025 0.000 0.863 312 T HN 0.323 nan 8.240 nan 0.000 0.436 313 M N 0.345 119.935 119.600 -0.017 0.000 2.159 313 M HA -0.056 4.423 4.480 -0.002 0.000 0.263 313 M C 2.405 178.705 176.300 -0.000 0.000 1.063 313 M CA 1.600 56.890 55.300 -0.017 0.000 1.110 313 M CB -0.279 32.311 32.600 -0.017 0.000 1.374 313 M HN 0.118 nan 8.290 nan 0.000 0.411 314 R N -0.447 120.057 120.500 0.007 0.000 2.173 314 R HA 0.014 4.353 4.340 -0.002 0.000 0.208 314 R C 1.410 177.725 176.300 0.024 0.000 1.035 314 R CA 0.770 56.878 56.100 0.014 0.000 1.004 314 R CB 0.126 30.434 30.300 0.012 0.000 0.917 314 R HN 0.454 nan 8.270 nan 0.000 0.462 315 E N -0.140 120.077 120.200 0.029 0.000 2.465 315 E HA 0.053 4.402 4.350 -0.002 0.000 0.209 315 E C -0.206 176.431 176.600 0.062 0.000 0.951 315 E CA -0.022 56.404 56.400 0.043 0.000 0.997 315 E CB 0.630 30.354 29.700 0.039 0.000 1.025 315 E HN -0.054 nan 8.360 nan 0.000 0.500 316 L N 2.042 123.305 121.223 0.067 0.000 2.828 316 L HA 0.235 4.574 4.340 -0.002 0.000 0.233 316 L C -0.526 176.421 176.870 0.128 0.000 1.250 316 L CA 0.162 55.070 54.840 0.114 0.000 1.125 316 L CB 0.415 42.556 42.059 0.136 0.000 1.432 316 L HN -0.044 nan 8.230 nan 0.000 0.444 317 T N -2.675 111.940 114.554 0.101 0.000 2.843 317 T HA 0.501 4.850 4.350 -0.002 0.000 0.302 317 T C -2.454 172.295 174.700 0.081 0.000 1.232 317 T CA -1.492 60.663 62.100 0.092 0.000 1.009 317 T CB 1.738 70.636 68.868 0.051 0.000 1.254 317 T HN -0.165 nan 8.240 nan 0.000 0.504 318 P HA 0.006 nan 4.420 nan 0.000 0.216 318 P C 1.744 179.077 177.300 0.055 0.000 1.150 318 P CA 1.686 64.828 63.100 0.069 0.000 0.837 318 P CB -0.253 31.491 31.700 0.073 0.000 0.786 319 A N 0.094 122.943 122.820 0.049 0.000 1.908 319 A HA -0.175 4.143 4.320 -0.002 0.000 0.218 319 A C 2.253 179.860 177.584 0.039 0.000 1.181 319 A CA 2.252 54.312 52.037 0.039 0.000 0.627 319 A CB -1.575 17.444 19.000 0.032 0.000 0.818 319 A HN 0.223 nan 8.150 nan 0.000 0.445 320 A N -1.343 121.504 122.820 0.045 0.000 2.123 320 A HA 0.304 4.623 4.320 -0.002 0.000 0.214 320 A C 1.849 179.466 177.584 0.055 0.000 1.152 320 A CA 1.349 53.414 52.037 0.046 0.000 0.728 320 A CB -0.153 18.876 19.000 0.048 0.000 0.814 320 A HN 0.389 nan 8.150 nan 0.000 0.464 321 V N -0.789 119.161 119.914 0.060 0.000 3.379 321 V HA -0.002 4.117 4.120 -0.002 0.000 0.249 321 V C 0.942 177.070 176.094 0.057 0.000 1.184 321 V CA 0.774 63.115 62.300 0.068 0.000 1.106 321 V CB -0.412 31.458 31.823 0.079 0.000 0.826 321 V HN 0.373 nan 8.190 nan 0.000 0.465 322 T N 1.934 116.515 114.554 0.044 0.000 2.849 322 T HA 0.296 4.645 4.350 -0.002 0.000 0.289 322 T C 1.316 176.030 174.700 0.023 0.000 1.010 322 T CA 1.436 63.554 62.100 0.030 0.000 1.161 322 T CB 0.105 68.989 68.868 0.027 0.000 0.989 322 T HN 0.867 nan 8.240 nan 0.000 0.523 323 G N 2.829 111.634 108.800 0.010 0.000 2.179 323 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.260 323 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.260 323 G C 0.385 175.290 174.900 0.008 0.000 0.977 323 G CA 0.490 45.589 45.100 -0.001 0.000 0.641 323 G HN 1.188 nan 8.290 nan 0.000 0.533 324 T N -2.200 112.376 114.554 0.036 0.000 2.937 324 T HA 0.736 5.085 4.350 -0.002 0.000 0.283 324 T C 1.170 175.927 174.700 0.095 0.000 1.012 324 T CA -0.431 61.710 62.100 0.068 0.000 0.997 324 T CB 1.853 70.778 68.868 0.095 0.000 1.136 324 T HN 0.292 nan 8.240 nan 0.000 0.551 325 L N 0.492 121.817 121.223 0.169 0.000 2.607 325 L HA 0.223 4.562 4.340 -0.002 0.000 0.228 325 L C 0.721 177.907 176.870 0.527 0.000 1.123 325 L CA -0.141 54.861 54.840 0.270 0.000 0.890 325 L CB -0.014 42.211 42.059 0.277 0.000 1.103 325 L HN 0.771 nan 8.230 nan 0.000 0.468 326 T N 0.196 114.971 114.554 0.367 0.000 2.851 326 T HA 0.157 4.506 4.350 -0.002 0.000 0.298 326 T C 0.754 175.602 174.700 0.247 0.000 0.977 326 T CA -0.135 62.160 62.100 0.326 0.000 1.126 326 T CB 0.706 69.696 68.868 0.203 0.000 0.916 326 T HN 0.190 nan 8.240 nan 0.000 0.529 327 T N 1.165 115.845 114.554 0.211 0.000 3.390 327 T HA 0.347 4.696 4.350 -0.002 0.000 0.351 327 T C -2.576 172.178 174.700 0.089 0.000 1.759 327 T CA -1.972 60.200 62.100 0.119 0.000 1.561 327 T CB 0.192 69.076 68.868 0.027 0.000 1.011 327 T HN 0.282 nan 8.240 nan 0.000 0.689 328 P HA 0.253 nan 4.420 nan 0.000 0.268 328 P C -0.560 176.788 177.300 0.081 0.000 1.208 328 P CA -0.207 62.943 63.100 0.084 0.000 0.777 328 P CB 1.106 32.861 31.700 0.091 0.000 0.875 329 V N 1.396 121.356 119.914 0.076 0.000 2.638 329 V HA 0.827 4.946 4.120 -0.002 0.000 0.306 329 V C 0.623 176.776 176.094 0.097 0.000 1.052 329 V CA -0.354 61.997 62.300 0.085 0.000 0.885 329 V CB 1.663 33.509 31.823 0.040 0.000 0.999 329 V HN 0.946 nan 8.190 nan 0.000 0.424 330 G N 1.960 110.847 108.800 0.144 0.000 2.749 330 G HA2 0.630 4.589 3.960 -0.002 0.000 0.300 330 G HA3 0.630 4.589 3.960 -0.002 0.000 0.300 330 G C -0.411 174.572 174.900 0.137 0.000 1.352 330 G CA -0.838 44.334 45.100 0.120 0.000 0.789 330 G HN 0.444 nan 8.290 nan 0.000 0.509 331 R N -1.581 118.971 120.500 0.086 0.000 3.758 331 R HA -0.146 4.193 4.340 -0.002 0.000 0.299 331 R C 0.044 176.389 176.300 0.075 0.000 1.182 331 R CA 0.340 56.481 56.100 0.068 0.000 0.809 331 R CB -2.562 27.782 30.300 0.073 0.000 1.249 331 R HN 0.452 nan 8.270 nan 0.000 0.497 332 L N 1.884 123.144 121.223 0.061 0.000 2.418 332 L HA 0.254 4.593 4.340 -0.002 0.000 0.274 332 L C 1.283 178.170 176.870 0.029 0.000 1.135 332 L CA 0.473 55.339 54.840 0.044 0.000 0.870 332 L CB 0.403 42.477 42.059 0.025 0.000 1.154 332 L HN 0.259 nan 8.230 nan 0.000 0.462 333 R N 1.806 122.325 120.500 0.031 0.000 2.774 333 R HA 0.454 4.793 4.340 -0.002 0.000 0.279 333 R C -1.632 174.686 176.300 0.031 0.000 1.022 333 R CA -1.230 54.884 56.100 0.024 0.000 0.855 333 R CB 0.898 31.212 30.300 0.024 0.000 1.279 333 R HN 0.058 nan 8.270 nan 0.000 0.485 334 K N 1.578 121.995 120.400 0.029 0.000 2.205 334 K HA 0.394 4.713 4.320 -0.002 0.000 0.279 334 K C 0.079 176.711 176.600 0.053 0.000 1.027 334 K CA -0.490 55.824 56.287 0.046 0.000 0.932 334 K CB 0.795 33.318 32.500 0.039 0.000 1.032 334 K HN 0.458 nan 8.250 nan 0.000 0.466 335 L N 2.073 123.346 121.223 0.084 0.000 2.456 335 L HA 0.160 4.498 4.340 -0.002 0.000 0.257 335 L C 1.595 178.460 176.870 -0.010 0.000 1.162 335 L CA -0.582 54.287 54.840 0.047 0.000 0.808 335 L CB 0.283 42.388 42.059 0.076 0.000 1.136 335 L HN 0.508 nan 8.230 nan 0.000 0.466 336 N N 1.156 119.828 118.700 -0.046 0.000 2.348 336 N HA -0.132 4.607 4.740 -0.002 0.000 0.185 336 N C 1.479 176.907 175.510 -0.137 0.000 1.019 336 N CA 1.069 54.078 53.050 -0.069 0.000 0.880 336 N CB -0.030 38.423 38.487 -0.058 0.000 0.965 336 N HN 0.566 nan 8.380 nan 0.000 0.437 337 M N -1.334 118.091 119.600 -0.292 0.000 2.549 337 M HA 0.217 4.696 4.480 -0.002 0.000 0.260 337 M C 0.796 176.871 176.300 -0.375 0.000 1.076 337 M CA 0.560 55.544 55.300 -0.527 0.000 1.090 337 M CB -0.647 31.247 32.600 -1.178 0.000 1.418 337 M HN -0.048 nan 8.290 nan 0.000 0.486 338 G N 0.365 109.112 108.800 -0.087 0.000 2.352 338 G HA2 0.208 4.167 3.960 -0.002 0.000 0.305 338 G HA3 0.208 4.167 3.960 -0.002 0.000 0.305 338 G C -2.950 172.099 174.900 0.248 0.000 1.537 338 G CA -0.956 44.240 45.100 0.160 0.000 0.959 338 G HN -0.105 nan 8.290 nan 0.000 0.668 339 P HA 0.045 nan 4.420 nan 0.000 0.228 339 P C 1.044 178.369 177.300 0.043 0.000 1.151 339 P CA 1.081 64.227 63.100 0.077 0.000 0.770 339 P CB 0.272 31.994 31.700 0.038 0.000 0.786 340 E N -1.881 118.350 120.200 0.052 0.000 2.479 340 E HA 0.079 4.428 4.350 -0.002 0.000 0.193 340 E C -0.305 176.078 176.600 -0.362 0.000 1.049 340 E CA -0.080 56.219 56.400 -0.168 0.000 0.870 340 E CB 0.007 29.554 29.700 -0.255 0.000 0.944 340 E HN 0.281 nan 8.360 nan 0.000 0.492 341 F N 1.357 121.234 119.950 -0.122 0.000 2.385 341 F HA 0.296 4.821 4.527 -0.002 0.000 0.360 341 F C -0.123 175.615 175.800 -0.102 0.000 1.122 341 F CA -1.007 56.911 58.000 -0.138 0.000 1.090 341 F CB 0.908 39.866 39.000 -0.069 0.000 1.150 341 F HN -0.107 nan 8.300 nan 0.000 0.472 342 L N 4.168 125.378 121.223 -0.022 0.000 2.322 342 L HA 0.671 5.010 4.340 -0.002 0.000 0.281 342 L C -0.136 176.762 176.870 0.046 0.000 1.014 342 L CA -0.266 54.567 54.840 -0.012 0.000 0.815 342 L CB 1.509 43.511 42.059 -0.095 0.000 1.247 342 L HN 0.560 nan 8.230 nan 0.000 0.421 343 S N 3.807 119.555 115.700 0.080 0.000 2.565 343 S HA 0.984 5.452 4.470 -0.002 0.000 0.290 343 S C -0.420 174.267 174.600 0.145 0.000 1.150 343 S CA -0.143 58.137 58.200 0.133 0.000 1.058 343 S CB 1.706 64.980 63.200 0.124 0.000 1.032 343 S HN 1.207 nan 8.310 nan 0.000 0.510 344 A N 1.624 124.590 122.820 0.243 0.000 2.574 344 A HA 0.759 5.078 4.320 -0.002 0.000 0.297 344 A C -1.690 176.163 177.584 0.448 0.000 1.062 344 A CA -0.661 51.543 52.037 0.279 0.000 0.686 344 A CB 1.168 20.274 19.000 0.178 0.000 1.285 344 A HN 0.983 nan 8.150 nan 0.000 0.403 345 F N 1.671 121.743 119.950 0.203 0.000 2.539 345 F HA 0.704 5.230 4.527 -0.002 0.000 0.318 345 F C 0.262 176.158 175.800 0.160 0.000 1.135 345 F CA 0.284 58.371 58.000 0.146 0.000 0.915 345 F CB 2.326 41.344 39.000 0.030 0.000 1.176 345 F HN 0.837 nan 8.300 nan 0.000 0.440 346 T N 2.410 116.823 114.554 -0.235 0.000 2.916 346 T HA 0.887 5.236 4.350 -0.002 0.000 0.292 346 T C -1.466 173.112 174.700 -0.204 0.000 1.055 346 T CA -0.795 61.272 62.100 -0.055 0.000 1.009 346 T CB 1.735 70.687 68.868 0.139 0.000 1.118 346 T HN 0.424 nan 8.240 nan 0.000 0.497 347 V N 0.204 120.104 119.914 -0.024 0.000 2.841 347 V HA 0.936 5.055 4.120 -0.002 0.000 0.310 347 V C 0.317 176.447 176.094 0.060 0.000 1.090 347 V CA -0.474 61.830 62.300 0.007 0.000 0.930 347 V CB 1.923 33.785 31.823 0.063 0.000 1.014 347 V HN 1.477 nan 8.190 nan 0.000 0.425 348 G N 0.851 109.695 108.800 0.073 0.000 2.720 348 G HA2 0.467 4.426 3.960 -0.002 0.000 0.295 348 G HA3 0.467 4.426 3.960 -0.002 0.000 0.295 348 G C -1.945 172.989 174.900 0.056 0.000 1.437 348 G CA -0.484 44.671 45.100 0.091 0.000 0.886 348 G HN 0.611 nan 8.290 nan 0.000 0.509 349 D N 0.782 121.217 120.400 0.059 0.000 2.317 349 D HA 0.059 4.698 4.640 -0.002 0.000 0.252 349 D C 1.088 177.346 176.300 -0.069 0.000 1.174 349 D CA -0.329 53.667 54.000 -0.007 0.000 0.866 349 D CB 1.585 42.387 40.800 0.004 0.000 1.127 349 D HN 0.385 nan 8.370 nan 0.000 0.467 350 Q N 3.951 123.632 119.800 -0.198 0.000 2.170 350 Q HA -0.134 4.205 4.340 -0.002 0.000 0.203 350 Q C 1.708 177.620 176.000 -0.148 0.000 0.976 350 Q CA 1.108 56.729 55.803 -0.303 0.000 0.858 350 Q CB 0.152 28.542 28.738 -0.580 0.000 0.907 350 Q HN 0.692 nan 8.270 nan 0.000 0.433 351 L N -0.139 121.016 121.223 -0.114 0.000 2.341 351 L HA -0.049 4.290 4.340 -0.002 0.000 0.214 351 L C 2.055 178.854 176.870 -0.118 0.000 1.115 351 L CA 0.133 54.917 54.840 -0.094 0.000 0.820 351 L CB -0.065 41.947 42.059 -0.079 0.000 0.944 351 L HN 0.159 nan 8.230 nan 0.000 0.452 352 L N -1.835 119.303 121.223 -0.141 0.000 2.292 352 L HA -0.010 4.329 4.340 -0.002 0.000 0.196 352 L C 2.076 178.769 176.870 -0.295 0.000 1.246 352 L CA 0.837 55.517 54.840 -0.267 0.000 0.864 352 L CB -0.668 41.199 42.059 -0.320 0.000 1.044 352 L HN 0.117 nan 8.230 nan 0.000 0.504 353 W N 0.258 121.474 121.300 -0.141 0.000 2.421 353 W HA -0.057 4.602 4.660 -0.002 0.000 0.270 353 W C 2.140 178.597 176.519 -0.104 0.000 1.233 353 W CA 0.745 57.996 57.345 -0.157 0.000 1.226 353 W CB -0.363 28.991 29.460 -0.177 0.000 1.121 353 W HN 0.281 nan 8.180 nan 0.000 0.579 354 G N -0.951 107.907 108.800 0.097 0.000 2.813 354 G HA2 0.269 4.228 3.960 -0.002 0.000 0.209 354 G HA3 0.269 4.228 3.960 -0.002 0.000 0.209 354 G C 0.912 175.823 174.900 0.018 0.000 1.150 354 G CA 0.852 45.984 45.100 0.053 0.000 0.785 354 G HN 0.261 nan 8.290 nan 0.000 0.535 355 A N -0.430 122.378 122.820 -0.019 0.000 1.674 355 A HA 0.687 5.006 4.320 -0.002 0.000 0.144 355 A C 2.116 179.667 177.584 -0.055 0.000 1.502 355 A CA 1.236 53.257 52.037 -0.027 0.000 1.644 355 A CB -0.932 18.047 19.000 -0.036 0.000 1.505 355 A HN 0.601 nan 8.150 nan 0.000 1.092 356 A N -0.159 122.602 122.820 -0.099 0.000 1.897 356 A HA 0.003 4.322 4.320 -0.002 0.000 0.215 356 A C 1.780 179.252 177.584 -0.188 0.000 1.181 356 A CA 2.303 54.267 52.037 -0.122 0.000 0.620 356 A CB -0.519 18.404 19.000 -0.128 0.000 0.821 356 A HN 0.526 nan 8.150 nan 0.000 0.443 357 E N 0.161 120.171 120.200 -0.317 0.000 2.058 357 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 357 E C -0.704 175.699 176.600 -0.328 0.000 0.997 357 E CA 1.986 58.086 56.400 -0.501 0.000 0.801 357 E CB -0.993 28.043 29.700 -1.108 0.000 0.746 357 E HN 0.429 nan 8.360 nan 0.000 0.450 358 P HA -0.124 nan 4.420 nan 0.000 0.220 358 P C 0.999 178.273 177.300 -0.043 0.000 1.148 358 P CA 1.130 64.221 63.100 -0.016 0.000 0.803 358 P CB -0.013 31.726 31.700 0.065 0.000 0.782 359 L N -1.007 120.182 121.223 -0.057 0.000 2.044 359 L HA -0.079 4.260 4.340 -0.002 0.000 0.205 359 L C 2.771 179.602 176.870 -0.065 0.000 1.075 359 L CA 1.329 56.144 54.840 -0.041 0.000 0.747 359 L CB -0.889 41.155 42.059 -0.025 0.000 0.903 359 L HN -0.117 nan 8.230 nan 0.000 0.435 360 R N 0.773 121.213 120.500 -0.099 0.000 2.091 360 R HA -0.162 4.177 4.340 -0.002 0.000 0.238 360 R C 2.526 178.756 176.300 -0.117 0.000 1.136 360 R CA 1.506 57.536 56.100 -0.116 0.000 0.959 360 R CB -0.066 30.131 30.300 -0.171 0.000 0.856 360 R HN 0.333 nan 8.270 nan 0.000 0.437 361 R N -0.168 120.259 120.500 -0.122 0.000 2.092 361 R HA -0.125 4.214 4.340 -0.002 0.000 0.231 361 R C 2.216 178.454 176.300 -0.104 0.000 1.119 361 R CA 1.302 57.346 56.100 -0.093 0.000 0.970 361 R CB -0.498 29.769 30.300 -0.054 0.000 0.864 361 R HN 0.262 nan 8.270 nan 0.000 0.440 362 M N 1.279 120.808 119.600 -0.118 0.000 2.099 362 M HA -0.080 4.399 4.480 -0.002 0.000 0.262 362 M C 2.085 178.263 176.300 -0.203 0.000 1.067 362 M CA 1.286 56.471 55.300 -0.192 0.000 1.124 362 M CB -0.451 32.037 32.600 -0.186 0.000 1.353 362 M HN 0.107 nan 8.290 nan 0.000 0.410 363 L N 0.045 121.186 121.223 -0.137 0.000 2.042 363 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 363 L C 2.406 179.203 176.870 -0.121 0.000 1.076 363 L CA 2.036 56.805 54.840 -0.118 0.000 0.749 363 L CB -0.750 41.276 42.059 -0.055 0.000 0.893 363 L HN 0.403 nan 8.230 nan 0.000 0.432 364 R N -1.057 119.377 120.500 -0.110 0.000 2.152 364 R HA -0.155 4.184 4.340 -0.002 0.000 0.232 364 R C 2.254 178.491 176.300 -0.104 0.000 1.117 364 R CA 1.555 57.599 56.100 -0.094 0.000 0.981 364 R CB -0.127 30.125 30.300 -0.081 0.000 0.870 364 R HN 0.598 nan 8.270 nan 0.000 0.451 365 Q N -0.257 119.457 119.800 -0.142 0.000 2.230 365 Q HA -0.084 4.255 4.340 -0.002 0.000 0.202 365 Q C 1.732 177.617 176.000 -0.193 0.000 0.963 365 Q CA 0.988 56.694 55.803 -0.161 0.000 0.866 365 Q CB 0.206 28.817 28.738 -0.212 0.000 0.931 365 Q HN 0.399 nan 8.270 nan 0.000 0.452 366 L N -0.278 120.804 121.223 -0.235 0.000 2.529 366 L HA 0.216 4.555 4.340 -0.002 0.000 0.223 366 L C 1.104 177.898 176.870 -0.126 0.000 1.113 366 L CA -0.509 54.176 54.840 -0.259 0.000 0.861 366 L CB -0.133 41.669 42.059 -0.428 0.000 1.012 366 L HN 0.011 nan 8.230 nan 0.000 0.461 367 A N 0.000 122.767 122.820 -0.089 0.000 2.254 367 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 367 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 367 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 367 A HN 0.000 nan 8.150 nan 0.000 0.486