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 1ewe_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLMP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.985 177.300 -0.526 0.000 1.155 1 P CA 0.000 62.971 63.100 -0.215 0.000 0.800 1 P CB 0.000 31.660 31.700 -0.067 0.000 0.726 2 H N -0.560 118.536 119.070 0.043 0.000 3.277 2 H HA 0.420 4.972 4.556 -0.008 0.000 0.329 2 H C -0.448 174.886 175.328 0.011 0.000 1.034 2 H CA -0.514 55.553 56.048 0.033 0.000 1.530 2 H CB 1.280 31.085 29.762 0.072 0.000 1.837 2 H HN 0.389 nan 8.280 nan 0.000 0.493 3 S N 2.939 118.657 115.700 0.031 0.000 2.560 3 S HA -0.009 4.456 4.470 -0.008 0.000 0.323 3 S C -0.079 174.437 174.600 -0.141 0.000 1.191 3 S CA -0.221 57.945 58.200 -0.058 0.000 1.231 3 S CB -0.272 62.890 63.200 -0.064 0.000 1.224 3 S HN 0.613 nan 8.310 nan 0.000 0.545 4 H N 3.492 122.498 119.070 -0.108 0.000 2.673 4 H HA 0.295 4.847 4.556 -0.008 0.000 0.293 4 H C -2.302 172.956 175.328 -0.116 0.000 1.065 4 H CA -1.736 54.259 56.048 -0.089 0.000 1.236 4 H CB 0.823 30.542 29.762 -0.071 0.000 1.389 4 H HN 0.503 nan 8.280 nan 0.000 0.481 5 P HA -0.061 nan 4.420 nan 0.000 0.255 5 P C 0.473 177.773 177.300 -0.000 0.000 1.161 5 P CA 0.199 63.285 63.100 -0.024 0.000 0.768 5 P CB 0.700 32.383 31.700 -0.029 0.000 0.746 6 A N 4.240 127.057 122.820 -0.005 0.000 1.935 6 A HA 0.122 4.437 4.320 -0.008 0.000 0.214 6 A C 0.671 178.255 177.584 0.001 0.000 1.178 6 A CA 0.948 52.998 52.037 0.020 0.000 0.640 6 A CB -0.101 18.938 19.000 0.065 0.000 0.825 6 A HN 0.489 nan 8.150 nan 0.000 0.447 7 L N -0.060 121.146 121.223 -0.028 0.000 2.370 7 L HA 0.400 4.735 4.340 -0.008 0.000 0.266 7 L C 0.187 177.007 176.870 -0.085 0.000 1.002 7 L CA -0.851 53.947 54.840 -0.069 0.000 0.818 7 L CB 2.346 44.326 42.059 -0.132 0.000 1.325 7 L HN 0.263 nan 8.230 nan 0.000 0.418 8 T N -2.110 112.396 114.554 -0.080 0.000 2.882 8 T HA 0.282 4.628 4.350 -0.008 0.000 0.287 8 T C -2.061 172.577 174.700 -0.103 0.000 1.014 8 T CA -1.654 60.403 62.100 -0.071 0.000 1.049 8 T CB 1.394 70.232 68.868 -0.050 0.000 1.001 8 T HN 0.311 nan 8.240 nan 0.000 0.525 9 P HA -0.089 nan 4.420 nan 0.000 0.217 9 P C 1.186 178.434 177.300 -0.086 0.000 1.148 9 P CA 1.072 64.121 63.100 -0.086 0.000 0.828 9 P CB 0.062 31.734 31.700 -0.047 0.000 0.783 10 E N -0.639 119.522 120.200 -0.065 0.000 2.051 10 E HA -0.190 4.155 4.350 -0.008 0.000 0.192 10 E C 2.176 178.737 176.600 -0.066 0.000 0.991 10 E CA 1.206 57.576 56.400 -0.050 0.000 0.799 10 E CB -0.677 29.002 29.700 -0.034 0.000 0.748 10 E HN 0.368 nan 8.360 nan 0.000 0.449 11 Q N 0.438 120.186 119.800 -0.088 0.000 2.046 11 Q HA -0.134 4.202 4.340 -0.008 0.000 0.200 11 Q C 2.048 177.950 176.000 -0.163 0.000 0.975 11 Q CA 1.342 57.086 55.803 -0.098 0.000 0.836 11 Q CB -0.071 28.610 28.738 -0.095 0.000 0.896 11 Q HN 0.115 nan 8.270 nan 0.000 0.428 12 K N 0.761 120.982 120.400 -0.298 0.000 2.009 12 K HA -0.179 4.137 4.320 -0.008 0.000 0.210 12 K C 2.107 178.551 176.600 -0.260 0.000 1.049 12 K CA 1.133 57.053 56.287 -0.612 0.000 0.929 12 K CB -0.097 31.908 32.500 -0.825 0.000 0.714 12 K HN -0.034 nan 8.250 nan 0.000 0.440 13 K N 1.473 121.802 120.400 -0.118 0.000 2.032 13 K HA -0.231 4.084 4.320 -0.008 0.000 0.209 13 K C 2.072 178.693 176.600 0.035 0.000 1.048 13 K CA 1.599 57.888 56.287 0.003 0.000 0.927 13 K CB -0.048 32.452 32.500 -0.001 0.000 0.712 13 K HN 0.228 nan 8.250 nan 0.000 0.441 14 E N 0.524 120.727 120.200 0.004 0.000 2.077 14 E HA -0.170 4.175 4.350 -0.008 0.000 0.193 14 E C 2.265 178.893 176.600 0.046 0.000 0.989 14 E CA 0.889 57.303 56.400 0.023 0.000 0.800 14 E CB -0.026 29.678 29.700 0.006 0.000 0.746 14 E HN 0.296 nan 8.360 nan 0.000 0.452 15 L N 0.254 121.504 121.223 0.044 0.000 2.093 15 L HA -0.143 4.192 4.340 -0.008 0.000 0.208 15 L C 2.793 179.729 176.870 0.110 0.000 1.085 15 L CA 1.093 55.982 54.840 0.081 0.000 0.755 15 L CB -0.403 41.719 42.059 0.105 0.000 0.904 15 L HN 0.111 nan 8.230 nan 0.000 0.435 16 S N -0.408 115.396 115.700 0.174 0.000 2.382 16 S HA -0.196 4.269 4.470 -0.008 0.000 0.228 16 S C 1.605 176.308 174.600 0.171 0.000 1.027 16 S CA 1.570 59.868 58.200 0.163 0.000 0.991 16 S CB -0.213 63.165 63.200 0.297 0.000 0.823 16 S HN 0.401 nan 8.310 nan 0.000 0.469 17 D N 1.696 122.192 120.400 0.160 0.000 2.078 17 D HA -0.073 4.562 4.640 -0.008 0.000 0.193 17 D C 2.116 178.473 176.300 0.095 0.000 0.990 17 D CA 1.183 55.267 54.000 0.139 0.000 0.827 17 D CB -0.518 40.334 40.800 0.087 0.000 0.975 17 D HN 0.357 nan 8.370 nan 0.000 0.451 18 I N 1.483 122.092 120.570 0.066 0.000 2.145 18 I HA -0.277 3.888 4.170 -0.008 0.000 0.244 18 I C 2.485 178.606 176.117 0.006 0.000 1.075 18 I CA 1.120 62.450 61.300 0.049 0.000 1.332 18 I CB -1.404 36.636 38.000 0.067 0.000 1.033 18 I HN -0.095 nan 8.210 nan 0.000 0.410 19 A N 0.327 123.132 122.820 -0.025 0.000 1.841 19 A HA -0.227 4.088 4.320 -0.008 0.000 0.214 19 A C 2.203 179.722 177.584 -0.108 0.000 1.195 19 A CA 1.699 53.667 52.037 -0.114 0.000 0.611 19 A CB -1.305 17.594 19.000 -0.169 0.000 0.835 19 A HN 0.483 nan 8.150 nan 0.000 0.443 20 H N -0.294 118.762 119.070 -0.024 0.000 2.390 20 H HA -0.170 4.382 4.556 -0.006 0.000 0.298 20 H C 2.224 177.527 175.328 -0.043 0.000 1.106 20 H CA 1.849 57.881 56.048 -0.027 0.000 1.297 20 H CB -0.020 29.738 29.762 -0.005 0.000 1.375 20 H HN 0.649 nan 8.280 nan 0.000 0.509 21 R N 0.738 121.286 120.500 0.080 0.000 2.276 21 R HA 0.011 4.346 4.340 -0.008 0.000 0.203 21 R C 1.415 177.691 176.300 -0.040 0.000 1.017 21 R CA 0.928 57.040 56.100 0.021 0.000 1.010 21 R CB -0.111 30.205 30.300 0.026 0.000 0.900 21 R HN 0.346 nan 8.270 nan 0.000 0.469 22 I N 1.239 121.752 120.570 -0.096 0.000 2.480 22 I HA -0.108 4.057 4.170 -0.008 0.000 0.251 22 I C 1.506 177.505 176.117 -0.197 0.000 1.124 22 I CA 0.705 61.889 61.300 -0.193 0.000 1.444 22 I CB 0.373 38.157 38.000 -0.360 0.000 1.098 22 I HN 0.105 nan 8.210 nan 0.000 0.428 23 V N -1.222 118.602 119.914 -0.150 0.000 3.342 23 V HA 0.492 4.607 4.120 -0.008 0.000 0.322 23 V C 0.999 177.057 176.094 -0.061 0.000 1.370 23 V CA -0.765 61.454 62.300 -0.134 0.000 1.170 23 V CB -1.193 30.556 31.823 -0.122 0.000 1.101 23 V HN 0.152 nan 8.190 nan 0.000 0.442 24 A N 1.420 124.216 122.820 -0.040 0.000 2.547 24 A HA 0.373 4.688 4.320 -0.008 0.000 0.233 24 A C -1.812 175.764 177.584 -0.013 0.000 1.067 24 A CA -0.605 51.426 52.037 -0.011 0.000 0.763 24 A CB -0.829 18.165 19.000 -0.009 0.000 1.007 24 A HN 0.478 nan 8.150 nan 0.000 0.506 25 P HA 0.060 nan 4.420 nan 0.000 0.252 25 P C 1.015 178.324 177.300 0.015 0.000 1.147 25 P CA 2.362 65.468 63.100 0.011 0.000 0.779 25 P CB -0.134 31.571 31.700 0.009 0.000 0.733 26 G N 2.144 110.960 108.800 0.028 0.000 2.176 26 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.253 26 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.253 26 G C 0.181 175.112 174.900 0.052 0.000 0.979 26 G CA -0.104 45.026 45.100 0.050 0.000 0.641 26 G HN 0.519 nan 8.290 nan 0.000 0.530 27 K N 0.059 120.452 120.400 -0.011 0.000 2.123 27 K HA 0.668 4.983 4.320 -0.008 0.000 0.248 27 K C 0.664 177.095 176.600 -0.282 0.000 0.969 27 K CA 0.078 56.319 56.287 -0.077 0.000 0.882 27 K CB 1.684 34.134 32.500 -0.082 0.000 1.080 27 K HN 0.388 nan 8.250 nan 0.000 0.441 28 G N 0.935 109.416 108.800 -0.533 0.000 2.870 28 G HA2 0.610 4.565 3.960 -0.008 0.000 0.299 28 G HA3 0.610 4.565 3.960 -0.008 0.000 0.299 28 G C -1.352 173.067 174.900 -0.802 0.000 1.324 28 G CA -0.754 43.593 45.100 -1.255 0.000 0.808 28 G HN 0.455 nan 8.290 nan 0.000 0.535 29 I N 0.176 120.265 120.570 -0.801 0.000 2.569 29 I HA 0.413 4.578 4.170 -0.008 0.000 0.296 29 I C -1.101 175.019 176.117 0.006 0.000 1.028 29 I CA -0.820 60.322 61.300 -0.264 0.000 1.082 29 I CB 2.214 40.094 38.000 -0.199 0.000 1.264 29 I HN 0.304 nan 8.210 nan 0.000 0.429 30 L N 5.945 127.236 121.223 0.112 0.000 2.272 30 L HA 0.656 4.991 4.340 -0.008 0.000 0.289 30 L C 0.055 176.998 176.870 0.122 0.000 1.032 30 L CA -0.136 54.808 54.840 0.173 0.000 0.810 30 L CB 1.230 43.387 42.059 0.162 0.000 1.205 30 L HN 0.686 nan 8.230 nan 0.000 0.422 31 A N 4.913 127.810 122.820 0.128 0.000 2.506 31 A HA 0.657 4.972 4.320 -0.008 0.000 0.320 31 A C 0.596 178.202 177.584 0.037 0.000 1.424 31 A CA 0.171 52.266 52.037 0.096 0.000 1.044 31 A CB -0.172 18.899 19.000 0.118 0.000 1.140 31 A HN 1.056 nan 8.150 nan 0.000 0.538 32 A N 2.645 125.467 122.820 0.003 0.000 2.630 32 A HA 0.369 4.684 4.320 -0.008 0.000 0.290 32 A C 0.467 178.046 177.584 -0.008 0.000 1.267 32 A CA 0.197 52.206 52.037 -0.046 0.000 0.950 32 A CB -0.191 18.733 19.000 -0.127 0.000 1.144 32 A HN 0.692 nan 8.150 nan 0.000 0.527 33 D N -0.435 119.976 120.400 0.018 0.000 2.434 33 D HA 0.121 4.757 4.640 -0.008 0.000 0.232 33 D C -0.290 175.969 176.300 -0.070 0.000 1.166 33 D CA -0.164 53.868 54.000 0.053 0.000 0.830 33 D CB -0.276 40.565 40.800 0.069 0.000 0.960 33 D HN 0.215 nan 8.370 nan 0.000 0.497 34 E N 1.031 121.172 120.200 -0.098 0.000 2.406 34 E HA 0.102 4.447 4.350 -0.008 0.000 0.258 34 E C 0.384 176.692 176.600 -0.487 0.000 1.043 34 E CA -0.082 56.198 56.400 -0.200 0.000 0.929 34 E CB 0.418 30.061 29.700 -0.096 0.000 0.969 34 E HN 0.325 nan 8.360 nan 0.000 0.462 35 S N 1.894 117.166 115.700 -0.714 0.000 2.584 35 S HA 0.011 4.476 4.470 -0.008 0.000 0.270 35 S C 1.137 175.414 174.600 -0.539 0.000 1.346 35 S CA -0.261 57.220 58.200 -1.198 0.000 1.018 35 S CB 1.066 63.832 63.200 -0.723 0.000 0.899 35 S HN 0.509 nan 8.310 nan 0.000 0.542 36 T N 1.990 116.351 114.554 -0.322 0.000 2.760 36 T HA -0.074 4.271 4.350 -0.008 0.000 0.269 36 T C 1.922 176.579 174.700 -0.071 0.000 1.047 36 T CA 1.735 63.803 62.100 -0.053 0.000 1.139 36 T CB -1.064 67.852 68.868 0.080 0.000 0.855 36 T HN 0.864 nan 8.240 nan 0.000 0.471 37 G N 1.035 109.770 108.800 -0.109 0.000 2.424 37 G HA2 -0.148 3.807 3.960 -0.008 0.000 0.214 37 G HA3 -0.148 3.807 3.960 -0.008 0.000 0.214 37 G C 1.882 176.731 174.900 -0.085 0.000 1.202 37 G CA 0.857 45.910 45.100 -0.079 0.000 0.793 37 G HN 0.502 nan 8.290 nan 0.000 0.534 38 S N 0.641 116.269 115.700 -0.119 0.000 2.353 38 S HA -0.162 4.303 4.470 -0.008 0.000 0.222 38 S C 2.240 176.790 174.600 -0.083 0.000 1.035 38 S CA 1.237 59.378 58.200 -0.097 0.000 1.025 38 S CB -0.333 62.799 63.200 -0.114 0.000 0.902 38 S HN 0.273 nan 8.310 nan 0.000 0.440 39 I N 2.127 122.641 120.570 -0.093 0.000 2.335 39 I HA -0.186 3.980 4.170 -0.008 0.000 0.251 39 I C 2.219 178.298 176.117 -0.062 0.000 1.129 39 I CA 0.990 62.247 61.300 -0.072 0.000 1.402 39 I CB -0.716 37.256 38.000 -0.048 0.000 1.069 39 I HN 0.217 nan 8.210 nan 0.000 0.424 40 A N 0.070 122.862 122.820 -0.047 0.000 1.908 40 A HA -0.298 4.017 4.320 -0.008 0.000 0.218 40 A C 2.471 180.032 177.584 -0.039 0.000 1.181 40 A CA 2.095 54.114 52.037 -0.030 0.000 0.627 40 A CB -0.719 18.268 19.000 -0.021 0.000 0.818 40 A HN 0.519 nan 8.150 nan 0.000 0.445 41 K N -0.403 119.968 120.400 -0.047 0.000 2.057 41 K HA -0.130 4.185 4.320 -0.008 0.000 0.206 41 K C 2.231 178.793 176.600 -0.063 0.000 1.050 41 K CA 1.230 57.487 56.287 -0.049 0.000 0.935 41 K CB -0.168 32.305 32.500 -0.045 0.000 0.715 41 K HN 0.462 nan 8.250 nan 0.000 0.439 42 R N 0.490 120.944 120.500 -0.076 0.000 2.096 42 R HA -0.091 4.244 4.340 -0.008 0.000 0.235 42 R C 2.382 178.619 176.300 -0.106 0.000 1.127 42 R CA 1.430 57.470 56.100 -0.101 0.000 0.968 42 R CB -0.357 29.862 30.300 -0.135 0.000 0.861 42 R HN 0.232 nan 8.270 nan 0.000 0.440 43 L N 0.525 121.696 121.223 -0.087 0.000 2.093 43 L HA -0.158 4.177 4.340 -0.008 0.000 0.208 43 L C 2.349 179.193 176.870 -0.042 0.000 1.085 43 L CA 0.928 55.743 54.840 -0.043 0.000 0.755 43 L CB -0.409 41.651 42.059 0.002 0.000 0.904 43 L HN 0.179 nan 8.230 nan 0.000 0.435 44 Q N -0.346 119.426 119.800 -0.046 0.000 2.224 44 Q HA -0.096 4.239 4.340 -0.008 0.000 0.203 44 Q C 2.384 178.348 176.000 -0.061 0.000 0.970 44 Q CA 1.131 56.907 55.803 -0.046 0.000 0.865 44 Q CB -0.380 28.334 28.738 -0.039 0.000 0.922 44 Q HN 0.395 nan 8.270 nan 0.000 0.445 45 S N 1.104 116.760 115.700 -0.074 0.000 2.399 45 S HA -0.061 4.404 4.470 -0.008 0.000 0.231 45 S C 1.882 176.423 174.600 -0.097 0.000 1.022 45 S CA 1.081 59.224 58.200 -0.096 0.000 0.983 45 S CB -0.139 62.997 63.200 -0.108 0.000 0.803 45 S HN 0.589 nan 8.310 nan 0.000 0.480 46 I N -1.830 118.691 120.570 -0.081 0.000 3.956 46 I HA 0.448 4.613 4.170 -0.008 0.000 0.333 46 I C 0.805 176.865 176.117 -0.096 0.000 1.302 46 I CA 0.000 61.249 61.300 -0.086 0.000 1.122 46 I CB -0.493 37.473 38.000 -0.057 0.000 1.013 46 I HN 0.175 nan 8.210 nan 0.000 0.405 47 G N 2.515 111.267 108.800 -0.080 0.000 2.587 47 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.274 47 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.274 47 G C -0.304 174.543 174.900 -0.089 0.000 1.046 47 G CA 0.207 45.263 45.100 -0.073 0.000 1.308 47 G HN 0.478 nan 8.290 nan 0.000 0.529 48 T N 0.084 114.598 114.554 -0.067 0.000 2.841 48 T HA 0.597 4.942 4.350 -0.008 0.000 0.296 48 T C -0.421 174.267 174.700 -0.020 0.000 1.166 48 T CA -0.756 61.304 62.100 -0.065 0.000 1.007 48 T CB 2.337 71.172 68.868 -0.055 0.000 1.253 48 T HN 0.517 nan 8.240 nan 0.000 0.511 49 E N 1.211 121.410 120.200 -0.002 0.000 2.167 49 E HA 0.218 4.563 4.350 -0.008 0.000 0.284 49 E C -0.323 176.308 176.600 0.051 0.000 1.016 49 E CA -0.397 56.014 56.400 0.019 0.000 0.817 49 E CB 0.410 30.122 29.700 0.019 0.000 1.080 49 E HN 0.510 nan 8.360 nan 0.000 0.397 50 N N 3.431 122.156 118.700 0.042 0.000 2.605 50 N HA 0.027 4.762 4.740 -0.008 0.000 0.282 50 N C -1.378 174.173 175.510 0.068 0.000 1.206 50 N CA 0.254 53.337 53.050 0.056 0.000 1.074 50 N CB 0.344 38.852 38.487 0.034 0.000 1.434 50 N HN 0.242 nan 8.380 nan 0.000 0.506 51 T N 0.775 115.385 114.554 0.094 0.000 2.918 51 T HA 0.097 4.442 4.350 -0.008 0.000 0.286 51 T C 1.083 175.857 174.700 0.123 0.000 1.026 51 T CA -0.690 61.467 62.100 0.095 0.000 1.031 51 T CB 1.749 70.670 68.868 0.088 0.000 1.046 51 T HN 0.463 nan 8.240 nan 0.000 0.479 52 E N 1.023 121.291 120.200 0.113 0.000 2.097 52 E HA -0.262 4.083 4.350 -0.008 0.000 0.196 52 E C 1.765 178.460 176.600 0.159 0.000 1.000 52 E CA 1.676 58.155 56.400 0.132 0.000 0.804 52 E CB 0.104 29.871 29.700 0.111 0.000 0.740 52 E HN 0.646 nan 8.360 nan 0.000 0.454 53 E N 0.770 121.057 120.200 0.144 0.000 2.077 53 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 53 E C 1.572 178.322 176.600 0.250 0.000 0.989 53 E CA 1.986 58.485 56.400 0.164 0.000 0.800 53 E CB -0.244 29.519 29.700 0.104 0.000 0.746 53 E HN 0.287 nan 8.360 nan 0.000 0.452 54 N N 0.028 118.882 118.700 0.257 0.000 2.142 54 N HA -0.075 4.660 4.740 -0.008 0.000 0.186 54 N C 1.719 177.446 175.510 0.362 0.000 1.023 54 N CA 1.421 54.706 53.050 0.390 0.000 0.852 54 N CB -0.140 38.544 38.487 0.330 0.000 0.998 54 N HN 0.143 nan 8.380 nan 0.000 0.424 55 R N 0.367 121.013 120.500 0.244 0.000 2.075 55 R HA 0.011 4.346 4.340 -0.008 0.000 0.232 55 R C 2.200 178.602 176.300 0.171 0.000 1.126 55 R CA 0.793 57.006 56.100 0.189 0.000 0.963 55 R CB -0.199 30.194 30.300 0.155 0.000 0.858 55 R HN 0.265 nan 8.270 nan 0.000 0.435 56 R N 0.255 120.889 120.500 0.223 0.000 2.081 56 R HA -0.164 4.172 4.340 -0.008 0.000 0.235 56 R C 2.023 178.490 176.300 0.279 0.000 1.131 56 R CA 1.417 57.681 56.100 0.273 0.000 0.960 56 R CB -0.271 30.230 30.300 0.333 0.000 0.856 56 R HN 0.118 nan 8.270 nan 0.000 0.436 57 F N 0.619 120.643 119.950 0.124 0.000 2.084 57 F HA -0.184 4.338 4.527 -0.008 0.000 0.296 57 F C 2.054 177.773 175.800 -0.135 0.000 1.111 57 F CA 1.261 59.311 58.000 0.083 0.000 1.224 57 F CB -1.084 38.045 39.000 0.216 0.000 0.991 57 F HN 0.061 nan 8.300 nan 0.000 0.471 58 Y N 0.885 120.925 120.300 -0.433 0.000 2.241 58 Y HA -0.278 4.267 4.550 -0.008 0.000 0.286 58 Y C 2.441 177.947 175.900 -0.656 0.000 1.166 58 Y CA 1.988 59.533 58.100 -0.926 0.000 1.203 58 Y CB -0.217 37.753 38.460 -0.816 0.000 0.977 58 Y HN 0.011 nan 8.280 nan 0.000 0.529 59 R N -0.380 119.784 120.500 -0.561 0.000 2.100 59 R HA -0.116 4.219 4.340 -0.008 0.000 0.220 59 R C 2.373 178.278 176.300 -0.659 0.000 1.091 59 R CA 1.144 56.850 56.100 -0.656 0.000 0.986 59 R CB -0.351 29.653 30.300 -0.493 0.000 0.888 59 R HN 0.435 nan 8.270 nan 0.000 0.444 60 Q N 1.041 120.555 119.800 -0.475 0.000 2.170 60 Q HA -0.168 4.168 4.340 -0.008 0.000 0.203 60 Q C 2.031 177.840 176.000 -0.318 0.000 0.976 60 Q CA 1.079 56.743 55.803 -0.232 0.000 0.858 60 Q CB 0.029 28.892 28.738 0.210 0.000 0.907 60 Q HN 0.199 nan 8.270 nan 0.000 0.433 61 L N 0.384 121.265 121.223 -0.569 0.000 2.042 61 L HA -0.187 4.148 4.340 -0.008 0.000 0.210 61 L C 1.851 178.428 176.870 -0.487 0.000 1.076 61 L CA 1.735 56.209 54.840 -0.610 0.000 0.749 61 L CB -0.255 41.253 42.059 -0.918 0.000 0.893 61 L HN 0.282 nan 8.230 nan 0.000 0.432 62 L N -1.801 119.029 121.223 -0.654 0.000 2.209 62 L HA -0.068 4.267 4.340 -0.008 0.000 0.207 62 L C 2.331 178.951 176.870 -0.417 0.000 1.094 62 L CA 0.457 54.849 54.840 -0.747 0.000 0.790 62 L CB -0.402 40.995 42.059 -1.104 0.000 0.932 62 L HN 0.241 nan 8.230 nan 0.000 0.447 63 L N -0.401 120.618 121.223 -0.341 0.000 2.109 63 L HA -0.064 4.271 4.340 -0.008 0.000 0.207 63 L C 1.696 178.549 176.870 -0.028 0.000 1.086 63 L CA 1.367 56.108 54.840 -0.164 0.000 0.760 63 L CB -0.736 41.193 42.059 -0.217 0.000 0.910 63 L HN 0.354 nan 8.230 nan 0.000 0.437 64 T N -1.661 112.877 114.554 -0.027 0.000 3.256 64 T HA 0.578 4.923 4.350 -0.008 0.000 0.237 64 T C 0.263 174.981 174.700 0.030 0.000 0.908 64 T CA -0.425 61.692 62.100 0.029 0.000 0.966 64 T CB -0.074 68.829 68.868 0.058 0.000 1.134 64 T HN 0.171 nan 8.240 nan 0.000 0.573 65 A N 1.929 124.785 122.820 0.059 0.000 2.322 65 A HA 0.538 4.853 4.320 -0.008 0.000 0.269 65 A C 0.285 177.902 177.584 0.055 0.000 1.094 65 A CA -0.935 51.153 52.037 0.084 0.000 0.807 65 A CB 0.041 19.165 19.000 0.206 0.000 1.047 65 A HN 0.780 nan 8.150 nan 0.000 0.487 66 D N 0.730 121.152 120.400 0.036 0.000 2.488 66 D HA 0.099 4.735 4.640 -0.008 0.000 0.238 66 D C -0.125 176.182 176.300 0.012 0.000 1.138 66 D CA 0.033 54.046 54.000 0.022 0.000 0.873 66 D CB 0.290 41.099 40.800 0.015 0.000 1.183 66 D HN 0.453 nan 8.370 nan 0.000 0.458 67 D N 1.096 121.504 120.400 0.014 0.000 2.347 67 D HA -0.219 4.417 4.640 -0.008 0.000 0.208 67 D C 1.614 177.913 176.300 -0.002 0.000 0.994 67 D CA 1.059 55.065 54.000 0.010 0.000 0.924 67 D CB -0.036 40.772 40.800 0.012 0.000 0.892 67 D HN 0.449 nan 8.370 nan 0.000 0.471 68 R N -0.293 120.201 120.500 -0.011 0.000 2.127 68 R HA -0.072 4.263 4.340 -0.008 0.000 0.238 68 R C 2.176 178.454 176.300 -0.037 0.000 1.134 68 R CA 0.517 56.604 56.100 -0.022 0.000 0.975 68 R CB -0.375 29.909 30.300 -0.028 0.000 0.865 68 R HN 0.143 nan 8.270 nan 0.000 0.447 69 V N 1.210 121.090 119.914 -0.056 0.000 2.871 69 V HA -0.153 3.962 4.120 -0.008 0.000 0.256 69 V C 0.958 177.035 176.094 -0.027 0.000 1.082 69 V CA 1.388 63.636 62.300 -0.087 0.000 1.105 69 V CB -0.343 31.372 31.823 -0.180 0.000 0.713 69 V HN 0.319 nan 8.190 nan 0.000 0.473 70 N N 1.277 119.976 118.700 -0.003 0.000 2.069 70 N HA -0.155 4.580 4.740 -0.008 0.000 0.196 70 N C -0.790 174.727 175.510 0.013 0.000 1.024 70 N CA 2.427 55.486 53.050 0.014 0.000 0.869 70 N CB -1.655 36.840 38.487 0.014 0.000 1.035 70 N HN 0.469 nan 8.380 nan 0.000 0.434 71 P HA 0.117 nan 4.420 nan 0.000 0.225 71 P C 0.687 178.001 177.300 0.023 0.000 1.156 71 P CA 0.642 63.749 63.100 0.012 0.000 0.787 71 P CB 0.110 31.816 31.700 0.010 0.000 0.802 72 C N -1.199 118.120 119.300 0.031 0.000 2.485 72 C HA 0.121 4.576 4.460 -0.008 0.000 0.278 72 C C 1.147 176.201 174.990 0.106 0.000 1.356 72 C CA 0.077 59.146 59.018 0.085 0.000 1.747 72 C CB -0.752 27.027 27.740 0.065 0.000 2.001 72 C HN 0.100 nan 8.230 nan 0.000 0.501 73 I N 1.924 122.531 120.570 0.062 0.000 2.312 73 I HA 0.279 4.444 4.170 -0.008 0.000 0.290 73 I C 1.273 177.386 176.117 -0.006 0.000 1.008 73 I CA 0.302 61.627 61.300 0.042 0.000 1.226 73 I CB 0.512 38.570 38.000 0.097 0.000 1.371 73 I HN 0.269 nan 8.210 nan 0.000 0.468 74 G N 4.522 113.280 108.800 -0.071 0.000 2.833 74 G HA2 0.414 4.369 3.960 -0.008 0.000 0.210 74 G HA3 0.414 4.369 3.960 -0.008 0.000 0.210 74 G C 0.551 175.419 174.900 -0.053 0.000 1.139 74 G CA 0.256 45.312 45.100 -0.073 0.000 0.771 74 G HN 0.758 nan 8.290 nan 0.000 0.535 75 G N -1.245 107.530 108.800 -0.042 0.000 2.673 75 G HA2 0.483 4.438 3.960 -0.008 0.000 0.292 75 G HA3 0.483 4.438 3.960 -0.008 0.000 0.292 75 G C -2.107 172.894 174.900 0.168 0.000 1.450 75 G CA -0.401 44.752 45.100 0.088 0.000 0.837 75 G HN 0.444 nan 8.290 nan 0.000 0.505 76 V N 1.336 121.421 119.914 0.285 0.000 2.569 76 V HA 0.418 4.533 4.120 -0.008 0.000 0.301 76 V C -0.118 176.061 176.094 0.141 0.000 1.044 76 V CA -0.581 61.821 62.300 0.170 0.000 0.874 76 V CB 1.507 33.359 31.823 0.049 0.000 1.002 76 V HN 0.693 nan 8.190 nan 0.000 0.424 77 I N 5.797 126.453 120.570 0.144 0.000 2.352 77 I HA 0.381 4.547 4.170 -0.008 0.000 0.290 77 I C -0.264 175.833 176.117 -0.032 0.000 1.036 77 I CA 0.039 61.349 61.300 0.017 0.000 1.336 77 I CB 0.690 38.766 38.000 0.127 0.000 1.407 77 I HN 0.375 nan 8.210 nan 0.000 0.497 78 L N 5.896 127.058 121.223 -0.101 0.000 2.313 78 L HA 0.536 4.872 4.340 -0.008 0.000 0.268 78 L C -0.331 176.567 176.870 0.047 0.000 1.010 78 L CA -0.723 54.087 54.840 -0.050 0.000 0.814 78 L CB 1.987 43.975 42.059 -0.118 0.000 1.304 78 L HN 0.460 nan 8.230 nan 0.000 0.441 79 F N -0.519 119.391 119.950 -0.066 0.000 2.370 79 F HA 0.137 4.659 4.527 -0.008 0.000 0.319 79 F C 1.601 177.416 175.800 0.025 0.000 1.129 79 F CA -0.211 57.787 58.000 -0.004 0.000 1.109 79 F CB 1.040 40.054 39.000 0.023 0.000 1.262 79 F HN 0.601 nan 8.300 nan 0.000 0.534 80 H N 1.148 119.752 119.070 -0.776 0.000 2.426 80 H HA -0.193 4.358 4.556 -0.008 0.000 0.298 80 H C 1.949 177.156 175.328 -0.201 0.000 1.107 80 H CA 2.420 58.192 56.048 -0.459 0.000 1.298 80 H CB 0.072 29.543 29.762 -0.484 0.000 1.377 80 H HN 0.812 nan 8.280 nan 0.000 0.519 81 E N -0.658 119.411 120.200 -0.219 0.000 2.007 81 E HA -0.169 4.176 4.350 -0.008 0.000 0.194 81 E C 1.997 178.672 176.600 0.125 0.000 0.999 81 E CA 2.144 58.577 56.400 0.055 0.000 0.811 81 E CB -0.049 29.757 29.700 0.176 0.000 0.762 81 E HN 0.600 nan 8.360 nan 0.000 0.450 82 T N 1.482 116.112 114.554 0.126 0.000 2.778 82 T HA -0.210 4.135 4.350 -0.008 0.000 0.269 82 T C 1.822 176.592 174.700 0.117 0.000 1.050 82 T CA 1.151 63.349 62.100 0.163 0.000 1.137 82 T CB -0.316 68.572 68.868 0.033 0.000 0.860 82 T HN 0.116 nan 8.240 nan 0.000 0.468 83 L N 0.055 121.225 121.223 -0.089 0.000 2.131 83 L HA -0.027 4.308 4.340 -0.008 0.000 0.210 83 L C 1.276 177.874 176.870 -0.453 0.000 1.092 83 L CA 1.571 56.212 54.840 -0.332 0.000 0.759 83 L CB -0.460 41.235 42.059 -0.607 0.000 0.903 83 L HN 0.326 nan 8.230 nan 0.000 0.435 84 Y N -1.371 118.861 120.300 -0.115 0.000 2.555 84 Y HA 0.325 4.871 4.550 -0.008 0.000 0.259 84 Y C 0.676 176.548 175.900 -0.047 0.000 1.179 84 Y CA -0.490 57.556 58.100 -0.089 0.000 1.230 84 Y CB -0.004 38.388 38.460 -0.113 0.000 1.146 84 Y HN 0.184 nan 8.280 nan 0.000 0.526 85 Q N 0.889 120.744 119.800 0.092 0.000 2.235 85 Q HA 0.408 4.743 4.340 -0.008 0.000 0.256 85 Q C -0.585 175.145 176.000 -0.449 0.000 0.951 85 Q CA -0.712 55.089 55.803 -0.004 0.000 0.890 85 Q CB 1.796 30.712 28.738 0.296 0.000 1.279 85 Q HN 0.179 nan 8.270 nan 0.000 0.444 86 K N 0.505 120.599 120.400 -0.511 0.000 2.208 86 K HA 0.658 4.973 4.320 -0.008 0.000 0.247 86 K C -0.837 175.306 176.600 -0.761 0.000 0.953 86 K CA -0.575 55.345 56.287 -0.612 0.000 0.837 86 K CB 1.775 34.111 32.500 -0.272 0.000 1.131 86 K HN 0.623 nan 8.250 nan 0.000 0.431 87 A N 1.001 123.442 122.820 -0.632 0.000 2.246 87 A HA 0.129 4.445 4.320 -0.008 0.000 0.291 87 A C 0.476 177.994 177.584 -0.111 0.000 1.103 87 A CA -0.350 51.519 52.037 -0.279 0.000 0.844 87 A CB 0.166 19.119 19.000 -0.079 0.000 1.136 87 A HN 0.854 nan 8.150 nan 0.000 0.500 88 D N 0.332 120.731 120.400 -0.001 0.000 2.158 88 D HA -0.206 4.430 4.640 -0.008 0.000 0.197 88 D C 1.087 177.381 176.300 -0.010 0.000 0.995 88 D CA 2.150 56.154 54.000 0.007 0.000 0.846 88 D CB -0.453 40.374 40.800 0.046 0.000 0.941 88 D HN 0.810 nan 8.370 nan 0.000 0.456 89 D N -0.586 119.808 120.400 -0.009 0.000 2.392 89 D HA 0.126 4.762 4.640 -0.008 0.000 0.228 89 D C 1.228 177.510 176.300 -0.030 0.000 1.003 89 D CA 0.797 54.790 54.000 -0.011 0.000 0.917 89 D CB -0.274 40.525 40.800 -0.001 0.000 0.890 89 D HN 0.201 nan 8.370 nan 0.000 0.532 90 G N 0.282 109.049 108.800 -0.054 0.000 2.248 90 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.252 90 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.252 90 G C -0.283 174.573 174.900 -0.072 0.000 1.085 90 G CA -0.448 44.614 45.100 -0.062 0.000 0.845 90 G HN 0.396 nan 8.290 nan 0.000 0.494 91 R N 0.352 120.790 120.500 -0.103 0.000 2.574 91 R HA 0.454 4.789 4.340 -0.008 0.000 0.288 91 R C -2.629 173.567 176.300 -0.174 0.000 1.004 91 R CA -1.934 54.106 56.100 -0.100 0.000 0.895 91 R CB 2.896 33.161 30.300 -0.059 0.000 1.191 91 R HN 0.138 nan 8.270 nan 0.000 0.444 92 P HA -0.021 nan 4.420 nan 0.000 0.268 92 P C 0.316 177.532 177.300 -0.140 0.000 1.205 92 P CA -0.041 62.930 63.100 -0.214 0.000 0.771 92 P CB 0.487 32.102 31.700 -0.141 0.000 0.858 93 F N 3.317 123.232 119.950 -0.059 0.000 2.115 93 F HA -0.151 4.371 4.527 -0.008 0.000 0.300 93 F C -0.307 175.447 175.800 -0.077 0.000 1.092 93 F CA 1.923 59.885 58.000 -0.063 0.000 1.245 93 F CB -3.005 35.954 39.000 -0.069 0.000 0.995 93 F HN 0.373 nan 8.300 nan 0.000 0.481 94 P HA -0.226 nan 4.420 nan 0.000 0.217 94 P C 1.636 178.934 177.300 -0.002 0.000 1.148 94 P CA 1.740 64.830 63.100 -0.016 0.000 0.834 94 P CB -0.022 31.617 31.700 -0.100 0.000 0.783 95 Q N -0.487 119.312 119.800 -0.002 0.000 2.096 95 Q HA -0.055 4.280 4.340 -0.008 0.000 0.197 95 Q C 1.920 177.935 176.000 0.025 0.000 0.964 95 Q CA 1.338 57.141 55.803 0.000 0.000 0.838 95 Q CB -1.274 27.454 28.738 -0.017 0.000 0.906 95 Q HN -0.018 nan 8.270 nan 0.000 0.444 96 V N 0.712 120.657 119.914 0.051 0.000 2.469 96 V HA -0.245 3.870 4.120 -0.008 0.000 0.251 96 V C 2.165 178.298 176.094 0.065 0.000 1.064 96 V CA 1.662 64.006 62.300 0.073 0.000 1.066 96 V CB -0.497 31.410 31.823 0.142 0.000 0.667 96 V HN 0.364 nan 8.190 nan 0.000 0.461 97 I N -0.707 119.900 120.570 0.061 0.000 2.277 97 I HA -0.174 3.991 4.170 -0.008 0.000 0.243 97 I C 2.482 178.622 176.117 0.039 0.000 1.094 97 I CA 1.349 62.676 61.300 0.046 0.000 1.393 97 I CB -0.325 37.695 38.000 0.034 0.000 1.078 97 I HN 0.205 nan 8.210 nan 0.000 0.417 98 K N 0.779 121.198 120.400 0.031 0.000 2.147 98 K HA -0.143 4.173 4.320 -0.008 0.000 0.205 98 K C 2.265 178.880 176.600 0.025 0.000 1.049 98 K CA 1.783 58.086 56.287 0.026 0.000 0.936 98 K CB -0.186 32.324 32.500 0.016 0.000 0.722 98 K HN 0.387 nan 8.250 nan 0.000 0.446 99 S N 1.467 117.183 115.700 0.025 0.000 2.382 99 S HA -0.135 4.330 4.470 -0.008 0.000 0.228 99 S C 1.475 176.090 174.600 0.026 0.000 1.027 99 S CA 1.029 59.243 58.200 0.023 0.000 0.991 99 S CB -0.176 63.039 63.200 0.024 0.000 0.823 99 S HN 0.207 nan 8.310 nan 0.000 0.469 100 K N 1.212 121.631 120.400 0.031 0.000 2.589 100 K HA 0.275 4.590 4.320 -0.008 0.000 0.204 100 K C 1.222 177.839 176.600 0.029 0.000 1.029 100 K CA 0.341 56.647 56.287 0.031 0.000 1.177 100 K CB -0.355 32.169 32.500 0.039 0.000 0.902 100 K HN 0.593 nan 8.250 nan 0.000 0.501 101 G N 0.858 109.674 108.800 0.026 0.000 2.212 101 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.266 101 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.266 101 G C 0.471 175.387 174.900 0.027 0.000 0.978 101 G CA 0.059 45.173 45.100 0.023 0.000 0.632 101 G HN 0.537 nan 8.290 nan 0.000 0.537 102 G N -0.941 107.881 108.800 0.036 0.000 2.537 102 G HA2 0.616 4.571 3.960 -0.008 0.000 0.273 102 G HA3 0.616 4.571 3.960 -0.008 0.000 0.273 102 G C -0.161 174.778 174.900 0.065 0.000 1.189 102 G CA 0.203 45.331 45.100 0.046 0.000 0.881 102 G HN 1.008 nan 8.290 nan 0.000 0.535 103 V N 0.993 120.968 119.914 0.101 0.000 2.398 103 V HA 0.343 4.458 4.120 -0.008 0.000 0.286 103 V C 0.432 176.690 176.094 0.273 0.000 1.026 103 V CA -0.881 61.519 62.300 0.167 0.000 0.868 103 V CB 1.224 33.159 31.823 0.186 0.000 0.982 103 V HN 0.572 nan 8.190 nan 0.000 0.443 104 V N 5.239 125.227 119.914 0.124 0.000 2.583 104 V HA 0.797 4.912 4.120 -0.008 0.000 0.287 104 V C 0.705 176.599 176.094 -0.333 0.000 1.051 104 V CA 0.707 62.991 62.300 -0.027 0.000 1.010 104 V CB 0.991 32.762 31.823 -0.086 0.000 0.988 104 V HN 1.016 nan 8.190 nan 0.000 0.478 105 G N 5.140 113.516 108.800 -0.707 0.000 2.932 105 G HA2 0.758 4.714 3.960 -0.008 0.000 0.283 105 G HA3 0.758 4.714 3.960 -0.008 0.000 0.283 105 G C -1.406 173.091 174.900 -0.673 0.000 1.336 105 G CA -0.585 43.613 45.100 -1.504 0.000 1.056 105 G HN 0.977 nan 8.290 nan 0.000 0.522 106 I N -1.197 119.061 120.570 -0.521 0.000 2.785 106 I HA 0.391 4.556 4.170 -0.008 0.000 0.293 106 I C -0.832 175.251 176.117 -0.057 0.000 1.446 106 I CA -0.894 60.238 61.300 -0.281 0.000 1.028 106 I CB 2.292 40.025 38.000 -0.445 0.000 1.349 106 I HN 0.421 nan 8.210 nan 0.000 0.438 107 K N 5.696 126.121 120.400 0.041 0.000 2.234 107 K HA 0.520 4.835 4.320 -0.008 0.000 0.282 107 K C 0.167 176.885 176.600 0.197 0.000 1.039 107 K CA -0.071 56.292 56.287 0.128 0.000 0.928 107 K CB 1.151 33.745 32.500 0.158 0.000 1.039 107 K HN 0.594 nan 8.250 nan 0.000 0.470 108 V N -0.311 119.728 119.914 0.208 0.000 3.604 108 V HA 0.085 4.201 4.120 -0.008 0.000 0.277 108 V C 0.124 176.246 176.094 0.046 0.000 1.399 108 V CA -0.144 62.315 62.300 0.266 0.000 1.034 108 V CB -0.467 31.633 31.823 0.462 0.000 0.824 108 V HN 0.800 nan 8.190 nan 0.000 0.439 109 D N 0.587 120.798 120.400 -0.315 0.000 2.341 109 D HA 0.251 4.887 4.640 -0.008 0.000 0.245 109 D C 0.304 176.368 176.300 -0.393 0.000 1.106 109 D CA -0.440 53.051 54.000 -0.849 0.000 0.905 109 D CB 0.958 40.775 40.800 -1.638 0.000 1.202 109 D HN 0.173 nan 8.370 nan 0.000 0.426 110 K N 1.204 121.403 120.400 -0.334 0.000 2.500 110 K HA 0.368 4.683 4.320 -0.008 0.000 0.206 110 K C 0.397 176.907 176.600 -0.149 0.000 1.034 110 K CA -0.181 56.016 56.287 -0.149 0.000 1.179 110 K CB 0.218 32.675 32.500 -0.073 0.000 0.884 110 K HN 0.722 nan 8.250 nan 0.000 0.493 111 G N 0.669 109.330 108.800 -0.231 0.000 2.661 111 G HA2 -0.205 3.751 3.960 -0.008 0.000 0.685 111 G HA3 -0.205 3.751 3.960 -0.008 0.000 0.685 111 G C -0.436 174.370 174.900 -0.157 0.000 1.298 111 G CA -0.600 44.396 45.100 -0.173 0.000 0.855 111 G HN 0.135 nan 8.290 nan 0.000 0.560 112 V N -1.995 117.856 119.914 -0.105 0.000 2.837 112 V HA 0.924 5.039 4.120 -0.008 0.000 0.310 112 V C 0.897 176.970 176.094 -0.035 0.000 1.059 112 V CA -0.038 62.223 62.300 -0.065 0.000 1.004 112 V CB 1.217 33.011 31.823 -0.049 0.000 1.045 112 V HN 2.267 nan 8.190 nan 0.000 0.465 113 V N -0.967 118.939 119.914 -0.013 0.000 2.971 113 V HA 0.715 4.830 4.120 -0.008 0.000 0.309 113 V C -2.765 173.332 176.094 0.005 0.000 1.130 113 V CA -2.115 60.184 62.300 -0.003 0.000 0.964 113 V CB 1.817 33.642 31.823 0.004 0.000 1.029 113 V HN 0.881 nan 8.190 nan 0.000 0.427 114 P HA 0.282 nan 4.420 nan 0.000 0.269 114 P C -0.857 176.450 177.300 0.012 0.000 1.215 114 P CA -0.092 63.013 63.100 0.008 0.000 0.780 114 P CB 1.132 32.836 31.700 0.006 0.000 0.898 115 L N 1.895 123.126 121.223 0.013 0.000 2.276 115 L HA 0.404 4.740 4.340 -0.008 0.000 0.286 115 L C 0.886 177.763 176.870 0.012 0.000 1.024 115 L CA -0.994 53.855 54.840 0.015 0.000 0.826 115 L CB 1.113 43.183 42.059 0.018 0.000 1.211 115 L HN 0.416 nan 8.230 nan 0.000 0.422 116 A N 2.615 125.442 122.820 0.011 0.000 2.567 116 A HA 0.406 4.721 4.320 -0.008 0.000 0.240 116 A C 1.282 178.871 177.584 0.008 0.000 1.053 116 A CA 0.831 52.873 52.037 0.009 0.000 0.755 116 A CB -0.092 18.913 19.000 0.008 0.000 0.978 116 A HN 1.159 nan 8.150 nan 0.000 0.507 117 G N 1.597 110.401 108.800 0.006 0.000 2.141 117 G HA2 -0.110 3.845 3.960 -0.008 0.000 0.242 117 G HA3 -0.110 3.845 3.960 -0.008 0.000 0.242 117 G C 0.434 175.338 174.900 0.006 0.000 0.982 117 G CA 1.130 46.233 45.100 0.005 0.000 0.662 117 G HN 2.218 nan 8.290 nan 0.000 0.527 118 T N -2.874 111.685 114.554 0.009 0.000 2.927 118 T HA 0.608 4.953 4.350 -0.008 0.000 0.286 118 T C -0.018 174.689 174.700 0.011 0.000 1.040 118 T CA -0.278 61.830 62.100 0.012 0.000 1.010 118 T CB 1.911 70.790 68.868 0.017 0.000 1.177 118 T HN 0.122 nan 8.240 nan 0.000 0.546 119 N N -0.005 118.705 118.700 0.016 0.000 3.188 119 N HA 0.449 5.184 4.740 -0.008 0.000 0.279 119 N C 1.180 176.701 175.510 0.019 0.000 1.213 119 N CA 0.762 53.822 53.050 0.016 0.000 1.138 119 N CB -0.663 37.838 38.487 0.024 0.000 1.417 119 N HN 1.119 nan 8.380 nan 0.000 0.526 120 G N 0.609 109.417 108.800 0.015 0.000 2.148 120 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.254 120 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.254 120 G C -0.046 174.863 174.900 0.015 0.000 0.981 120 G CA 0.000 45.109 45.100 0.014 0.000 0.670 120 G HN 0.540 nan 8.290 nan 0.000 0.528 121 E N 0.425 120.635 120.200 0.016 0.000 2.371 121 E HA 0.555 4.900 4.350 -0.008 0.000 0.257 121 E C 0.834 177.442 176.600 0.014 0.000 1.134 121 E CA 0.466 56.876 56.400 0.016 0.000 0.919 121 E CB 0.775 30.485 29.700 0.018 0.000 1.025 121 E HN 0.502 nan 8.360 nan 0.000 0.438 122 T N -1.953 112.609 114.554 0.013 0.000 2.716 122 T HA 0.597 4.942 4.350 -0.008 0.000 0.286 122 T C -0.264 174.449 174.700 0.021 0.000 1.052 122 T CA -0.802 61.305 62.100 0.013 0.000 1.024 122 T CB 1.990 70.860 68.868 0.005 0.000 1.349 122 T HN 0.422 nan 8.240 nan 0.000 0.525 123 T N -0.758 113.812 114.554 0.027 0.000 2.754 123 T HA 0.703 5.048 4.350 -0.008 0.000 0.296 123 T C -1.478 173.254 174.700 0.053 0.000 1.205 123 T CA -0.448 61.683 62.100 0.052 0.000 1.009 123 T CB 1.650 70.553 68.868 0.058 0.000 1.368 123 T HN 0.925 nan 8.240 nan 0.000 0.509 124 T N 2.088 116.713 114.554 0.118 0.000 2.893 124 T HA 0.614 4.959 4.350 -0.008 0.000 0.291 124 T C -0.830 173.987 174.700 0.196 0.000 1.028 124 T CA -0.823 61.321 62.100 0.073 0.000 0.995 124 T CB 1.632 70.488 68.868 -0.019 0.000 1.051 124 T HN 0.729 nan 8.240 nan 0.000 0.470 125 Q N 0.415 120.236 119.800 0.034 0.000 2.306 125 Q HA 0.779 5.114 4.340 -0.008 0.000 0.269 125 Q C 0.363 176.385 176.000 0.036 0.000 1.053 125 Q CA -1.201 54.676 55.803 0.123 0.000 0.879 125 Q CB 1.699 30.468 28.738 0.052 0.000 1.344 125 Q HN 0.916 nan 8.270 nan 0.000 0.464 126 G N -0.271 108.673 108.800 0.240 0.000 2.559 126 G HA2 -0.145 3.811 3.960 -0.008 0.000 0.202 126 G HA3 -0.145 3.811 3.960 -0.008 0.000 0.202 126 G C 0.437 175.592 174.900 0.425 0.000 0.992 126 G CA -0.029 45.213 45.100 0.237 0.000 0.764 126 G HN 0.483 nan 8.290 nan 0.000 0.525 127 L N 0.744 122.199 121.223 0.386 0.000 2.217 127 L HA 0.183 4.519 4.340 -0.008 0.000 0.211 127 L C 0.417 177.363 176.870 0.127 0.000 1.107 127 L CA 0.414 55.384 54.840 0.217 0.000 0.783 127 L CB -0.290 41.842 42.059 0.122 0.000 0.919 127 L HN 0.050 nan 8.230 nan 0.000 0.442 128 D N 1.125 121.589 120.400 0.107 0.000 2.401 128 D HA 0.246 4.881 4.640 -0.008 0.000 0.254 128 D C 1.236 177.564 176.300 0.048 0.000 1.192 128 D CA 1.033 55.070 54.000 0.061 0.000 0.885 128 D CB 0.981 41.809 40.800 0.047 0.000 1.147 128 D HN 0.263 nan 8.370 nan 0.000 0.478 129 G N 1.975 110.792 108.800 0.029 0.000 2.166 129 G HA2 -0.353 3.603 3.960 -0.008 0.000 0.260 129 G HA3 -0.353 3.603 3.960 -0.008 0.000 0.260 129 G C 1.030 175.934 174.900 0.007 0.000 0.986 129 G CA 0.561 45.666 45.100 0.009 0.000 0.683 129 G HN 0.508 nan 8.290 nan 0.000 0.527 130 L N 1.080 122.329 121.223 0.043 0.000 2.042 130 L HA 0.043 4.378 4.340 -0.008 0.000 0.210 130 L C 2.704 179.583 176.870 0.014 0.000 1.076 130 L CA 3.124 58.002 54.840 0.063 0.000 0.749 130 L CB -0.744 41.396 42.059 0.136 0.000 0.893 130 L HN 0.254 nan 8.230 nan 0.000 0.432 131 S N -0.531 115.172 115.700 0.005 0.000 2.370 131 S HA -0.191 4.274 4.470 -0.008 0.000 0.226 131 S C 1.772 176.354 174.600 -0.030 0.000 1.033 131 S CA 1.419 59.613 58.200 -0.011 0.000 1.011 131 S CB -0.278 62.917 63.200 -0.007 0.000 0.852 131 S HN 0.489 nan 8.310 nan 0.000 0.457 132 E N 1.126 121.303 120.200 -0.037 0.000 2.072 132 E HA -0.028 4.317 4.350 -0.008 0.000 0.191 132 E C 2.264 178.801 176.600 -0.107 0.000 0.985 132 E CA 0.959 57.328 56.400 -0.052 0.000 0.801 132 E CB -0.135 29.540 29.700 -0.042 0.000 0.750 132 E HN 0.379 nan 8.360 nan 0.000 0.452 133 R N -0.436 119.967 120.500 -0.162 0.000 2.075 133 R HA -0.056 4.279 4.340 -0.008 0.000 0.232 133 R C 2.424 178.448 176.300 -0.460 0.000 1.126 133 R CA 1.355 57.221 56.100 -0.390 0.000 0.963 133 R CB -0.636 29.431 30.300 -0.388 0.000 0.858 133 R HN 0.232 nan 8.270 nan 0.000 0.435 134 C N 0.158 119.348 119.300 -0.182 0.000 2.429 134 C HA -0.073 4.383 4.460 -0.008 0.000 0.277 134 C C 2.935 177.923 174.990 -0.003 0.000 1.262 134 C CA 0.819 59.816 59.018 -0.036 0.000 1.733 134 C CB -0.928 26.819 27.740 0.012 0.000 2.010 134 C HN 0.612 nan 8.230 nan 0.000 0.483 135 A N -0.187 122.616 122.820 -0.028 0.000 1.902 135 A HA -0.251 4.064 4.320 -0.008 0.000 0.217 135 A C 2.063 179.657 177.584 0.018 0.000 1.181 135 A CA 2.205 54.241 52.037 -0.002 0.000 0.623 135 A CB -0.665 18.328 19.000 -0.010 0.000 0.818 135 A HN 0.593 nan 8.150 nan 0.000 0.443 136 Q N -1.326 118.471 119.800 -0.005 0.000 2.046 136 Q HA -0.144 4.191 4.340 -0.008 0.000 0.200 136 Q C 1.798 177.899 176.000 0.169 0.000 0.975 136 Q CA 1.792 57.629 55.803 0.056 0.000 0.836 136 Q CB -0.550 28.209 28.738 0.035 0.000 0.896 136 Q HN 0.651 nan 8.270 nan 0.000 0.428 137 Y N 0.536 120.859 120.300 0.038 0.000 2.207 137 Y HA -0.141 4.404 4.550 -0.008 0.000 0.287 137 Y C 2.142 178.021 175.900 -0.035 0.000 1.156 137 Y CA 1.491 59.587 58.100 -0.008 0.000 1.182 137 Y CB -0.723 37.740 38.460 0.004 0.000 0.979 137 Y HN 0.168 nan 8.280 nan 0.000 0.521 138 K N 0.960 121.452 120.400 0.152 0.000 2.209 138 K HA -0.132 4.183 4.320 -0.008 0.000 0.204 138 K C 1.718 178.345 176.600 0.045 0.000 1.048 138 K CA 1.370 57.701 56.287 0.074 0.000 0.940 138 K CB -0.103 32.431 32.500 0.056 0.000 0.729 138 K HN 0.170 nan 8.250 nan 0.000 0.451 139 K N -0.005 120.427 120.400 0.053 0.000 2.228 139 K HA -0.031 4.284 4.320 -0.008 0.000 0.202 139 K C 0.210 176.815 176.600 0.007 0.000 1.051 139 K CA 1.118 57.424 56.287 0.032 0.000 0.960 139 K CB 0.215 32.740 32.500 0.043 0.000 0.743 139 K HN 0.157 nan 8.250 nan 0.000 0.458 140 D N -0.277 120.119 120.400 -0.006 0.000 2.395 140 D HA 0.106 4.742 4.640 -0.008 0.000 0.226 140 D C 0.929 177.157 176.300 -0.121 0.000 1.146 140 D CA 0.359 54.301 54.000 -0.097 0.000 0.830 140 D CB 0.735 41.406 40.800 -0.215 0.000 0.958 140 D HN 0.348 nan 8.370 nan 0.000 0.501 141 G N 0.701 109.463 108.800 -0.063 0.000 2.253 141 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.251 141 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.251 141 G C 0.700 175.562 174.900 -0.064 0.000 0.998 141 G CA 0.010 45.075 45.100 -0.058 0.000 0.621 141 G HN 0.638 nan 8.290 nan 0.000 0.524 142 A N 0.511 123.271 122.820 -0.100 0.000 2.522 142 A HA 0.507 4.822 4.320 -0.008 0.000 0.256 142 A C 1.033 178.590 177.584 -0.044 0.000 1.086 142 A CA 1.101 53.057 52.037 -0.135 0.000 0.763 142 A CB 0.184 19.066 19.000 -0.198 0.000 1.024 142 A HN 0.260 nan 8.150 nan 0.000 0.502 143 D N 1.013 121.404 120.400 -0.015 0.000 2.423 143 D HA 0.178 4.813 4.640 -0.008 0.000 0.212 143 D C 0.042 176.448 176.300 0.176 0.000 1.060 143 D CA 0.938 54.994 54.000 0.092 0.000 0.872 143 D CB 0.278 41.160 40.800 0.137 0.000 1.012 143 D HN 0.630 nan 8.370 nan 0.000 0.503 144 F N 0.032 119.996 119.950 0.024 0.000 2.588 144 F HA 0.789 5.312 4.527 -0.007 0.000 0.314 144 F C -0.876 174.969 175.800 0.075 0.000 1.069 144 F CA -1.434 56.587 58.000 0.036 0.000 0.931 144 F CB 1.386 40.398 39.000 0.020 0.000 1.260 144 F HN -0.181 nan 8.300 nan 0.000 0.465 145 A N 2.275 125.211 122.820 0.193 0.000 2.389 145 A HA 0.847 5.163 4.320 -0.008 0.000 0.293 145 A C -1.441 176.381 177.584 0.396 0.000 1.186 145 A CA -1.031 51.122 52.037 0.193 0.000 0.828 145 A CB 1.921 21.108 19.000 0.311 0.000 1.369 145 A HN 0.886 nan 8.150 nan 0.000 0.446 146 K N 0.207 120.838 120.400 0.385 0.000 2.501 146 K HA 0.386 4.701 4.320 -0.008 0.000 0.252 146 K C -2.292 174.433 176.600 0.209 0.000 0.934 146 K CA -0.415 56.076 56.287 0.339 0.000 0.797 146 K CB 1.853 34.482 32.500 0.216 0.000 1.270 146 K HN 0.746 nan 8.250 nan 0.000 0.431 147 W N 5.937 127.106 121.300 -0.219 0.000 2.830 147 W HA 0.351 5.006 4.660 -0.008 0.000 0.335 147 W C -1.388 174.972 176.519 -0.266 0.000 1.043 147 W CA -0.588 56.454 57.345 -0.504 0.000 1.239 147 W CB 1.393 29.995 29.460 -1.431 0.000 1.378 147 W HN 0.624 nan 8.180 nan 0.000 0.456 148 R N 4.869 125.219 120.500 -0.249 0.000 2.312 148 R HA 0.609 4.944 4.340 -0.008 0.000 0.311 148 R C -1.385 174.863 176.300 -0.085 0.000 1.004 148 R CA 0.019 56.051 56.100 -0.112 0.000 0.902 148 R CB 1.081 31.305 30.300 -0.128 0.000 1.073 148 R HN 0.453 nan 8.270 nan 0.000 0.457 149 C N 4.720 124.039 119.300 0.032 0.000 2.397 149 C HA 0.406 4.861 4.460 -0.008 0.000 0.325 149 C C -0.554 174.447 174.990 0.019 0.000 1.201 149 C CA -0.712 58.338 59.018 0.054 0.000 1.377 149 C CB 1.514 29.321 27.740 0.112 0.000 2.038 149 C HN 0.587 nan 8.230 nan 0.000 0.457 150 V N 5.687 125.604 119.914 0.005 0.000 2.439 150 V HA 0.549 4.664 4.120 -0.008 0.000 0.282 150 V C -0.259 175.839 176.094 0.007 0.000 1.039 150 V CA -0.429 61.873 62.300 0.003 0.000 0.913 150 V CB 1.204 33.024 31.823 -0.005 0.000 0.983 150 V HN 0.580 nan 8.190 nan 0.000 0.460 151 L N 4.444 125.669 121.223 0.004 0.000 2.362 151 L HA 0.645 4.980 4.340 -0.008 0.000 0.271 151 L C -0.207 176.659 176.870 -0.006 0.000 1.002 151 L CA -0.590 54.248 54.840 -0.002 0.000 0.818 151 L CB 2.068 44.122 42.059 -0.009 0.000 1.298 151 L HN 0.668 nan 8.230 nan 0.000 0.420 152 K N 2.680 123.076 120.400 -0.007 0.000 2.267 152 K HA 0.696 5.011 4.320 -0.008 0.000 0.246 152 K C -0.903 175.678 176.600 -0.032 0.000 0.954 152 K CA -0.586 55.696 56.287 -0.008 0.000 0.824 152 K CB 2.744 35.250 32.500 0.011 0.000 1.167 152 K HN 0.416 nan 8.250 nan 0.000 0.431 153 I N 1.755 122.289 120.570 -0.059 0.000 2.362 153 I HA 0.489 4.654 4.170 -0.008 0.000 0.289 153 I C 0.249 176.347 176.117 -0.033 0.000 0.994 153 I CA -0.389 60.836 61.300 -0.124 0.000 1.158 153 I CB 1.737 39.481 38.000 -0.426 0.000 1.315 153 I HN 0.754 nan 8.210 nan 0.000 0.451 154 G N 3.547 112.340 108.800 -0.010 0.000 2.663 154 G HA2 0.192 4.147 3.960 -0.008 0.000 0.299 154 G HA3 0.192 4.147 3.960 -0.008 0.000 0.299 154 G C 0.157 175.074 174.900 0.028 0.000 1.372 154 G CA -0.391 44.730 45.100 0.034 0.000 0.781 154 G HN 0.616 nan 8.290 nan 0.000 0.491 155 E N -1.167 119.068 120.200 0.059 0.000 2.147 155 E HA -0.232 4.114 4.350 -0.008 0.000 0.199 155 E C 0.704 177.286 176.600 -0.030 0.000 1.005 155 E CA 1.818 58.251 56.400 0.055 0.000 0.810 155 E CB -0.016 29.780 29.700 0.159 0.000 0.736 155 E HN 0.524 nan 8.360 nan 0.000 0.460 156 H N -1.324 117.751 119.070 0.007 0.000 2.777 156 H HA 0.199 4.750 4.556 -0.008 0.000 0.244 156 H C -1.111 174.223 175.328 0.009 0.000 1.185 156 H CA 0.366 56.419 56.048 0.009 0.000 0.945 156 H CB 1.127 30.894 29.762 0.009 0.000 1.994 156 H HN 0.047 nan 8.280 nan 0.000 0.638 157 T N -1.250 113.349 114.554 0.074 0.000 2.909 157 T HA 0.449 4.794 4.350 -0.008 0.000 0.299 157 T C -3.187 171.517 174.700 0.007 0.000 1.073 157 T CA -2.286 59.840 62.100 0.044 0.000 0.999 157 T CB 3.198 72.091 68.868 0.041 0.000 1.098 157 T HN -0.171 nan 8.240 nan 0.000 0.477 158 P HA 0.299 nan 4.420 nan 0.000 0.274 158 P C -0.278 177.039 177.300 0.029 0.000 1.237 158 P CA -0.307 62.801 63.100 0.015 0.000 0.793 158 P CB 0.915 32.616 31.700 0.002 0.000 0.977 159 S N 0.020 115.740 115.700 0.033 0.000 2.681 159 S HA 0.542 5.008 4.470 -0.008 0.000 0.299 159 S C 1.489 176.106 174.600 0.029 0.000 1.113 159 S CA -0.182 58.042 58.200 0.041 0.000 1.013 159 S CB 1.113 64.342 63.200 0.048 0.000 1.076 159 S HN 0.507 nan 8.310 nan 0.000 0.534 160 A N 0.757 123.595 122.820 0.030 0.000 1.927 160 A HA -0.132 4.183 4.320 -0.008 0.000 0.220 160 A C 2.017 179.611 177.584 0.017 0.000 1.185 160 A CA 1.978 54.028 52.037 0.021 0.000 0.639 160 A CB -1.164 17.850 19.000 0.023 0.000 0.820 160 A HN 0.950 nan 8.150 nan 0.000 0.451 161 L N -0.453 120.782 121.223 0.020 0.000 2.017 161 L HA -0.074 4.262 4.340 -0.008 0.000 0.208 161 L C 2.748 179.628 176.870 0.016 0.000 1.073 161 L CA 2.313 57.164 54.840 0.018 0.000 0.745 161 L CB -0.847 41.223 42.059 0.019 0.000 0.894 161 L HN 0.362 nan 8.230 nan 0.000 0.432 162 A N -0.183 122.648 122.820 0.017 0.000 1.883 162 A HA -0.191 4.124 4.320 -0.008 0.000 0.217 162 A C 2.168 179.757 177.584 0.009 0.000 1.186 162 A CA 2.048 54.094 52.037 0.015 0.000 0.624 162 A CB -0.789 18.221 19.000 0.016 0.000 0.822 162 A HN 0.447 nan 8.150 nan 0.000 0.444 163 I N -0.543 120.030 120.570 0.005 0.000 2.113 163 I HA -0.261 3.905 4.170 -0.008 0.000 0.238 163 I C 2.658 178.771 176.117 -0.007 0.000 1.070 163 I CA 2.127 63.424 61.300 -0.005 0.000 1.332 163 I CB -1.259 36.737 38.000 -0.007 0.000 1.044 163 I HN 0.536 nan 8.210 nan 0.000 0.402 164 M N 0.184 119.783 119.600 -0.001 0.000 2.149 164 M HA -0.237 4.238 4.480 -0.008 0.000 0.261 164 M C 2.182 178.482 176.300 0.001 0.000 1.064 164 M CA 1.814 57.115 55.300 0.000 0.000 1.102 164 M CB -0.145 32.459 32.600 0.007 0.000 1.369 164 M HN 0.123 nan 8.290 nan 0.000 0.408 165 E N 0.937 121.141 120.200 0.006 0.000 2.015 165 E HA -0.168 4.177 4.350 -0.008 0.000 0.191 165 E C 1.697 178.299 176.600 0.004 0.000 0.991 165 E CA 1.382 57.788 56.400 0.011 0.000 0.802 165 E CB -0.483 29.229 29.700 0.020 0.000 0.759 165 E HN 0.629 nan 8.360 nan 0.000 0.447 166 N N 0.664 119.368 118.700 0.007 0.000 2.084 166 N HA -0.144 4.591 4.740 -0.008 0.000 0.190 166 N C 1.848 177.334 175.510 -0.040 0.000 1.030 166 N CA 1.408 54.463 53.050 0.009 0.000 0.849 166 N CB -0.379 38.120 38.487 0.020 0.000 1.012 166 N HN 0.134 nan 8.380 nan 0.000 0.423 167 A N 1.443 124.233 122.820 -0.051 0.000 1.917 167 A HA -0.232 4.083 4.320 -0.008 0.000 0.219 167 A C 2.115 179.629 177.584 -0.117 0.000 1.182 167 A CA 2.057 54.041 52.037 -0.088 0.000 0.633 167 A CB -0.922 18.038 19.000 -0.067 0.000 0.819 167 A HN 0.421 nan 8.150 nan 0.000 0.448 168 N N -0.944 117.708 118.700 -0.080 0.000 2.331 168 N HA -0.078 4.657 4.740 -0.008 0.000 0.180 168 N C 1.428 176.813 175.510 -0.207 0.000 1.019 168 N CA 1.270 54.266 53.050 -0.091 0.000 0.881 168 N CB -0.132 38.361 38.487 0.011 0.000 0.972 168 N HN 0.172 nan 8.380 nan 0.000 0.435 169 V N 0.111 119.923 119.914 -0.171 0.000 2.488 169 V HA -0.000 4.115 4.120 -0.008 0.000 0.246 169 V C 1.958 177.771 176.094 -0.468 0.000 1.046 169 V CA 1.008 63.162 62.300 -0.243 0.000 1.053 169 V CB -0.284 31.498 31.823 -0.069 0.000 0.679 169 V HN 0.320 nan 8.190 nan 0.000 0.458 170 L N 0.413 121.409 121.223 -0.379 0.000 2.012 170 L HA -0.129 4.206 4.340 -0.008 0.000 0.210 170 L C 2.734 179.424 176.870 -0.299 0.000 1.073 170 L CA 1.810 56.415 54.840 -0.390 0.000 0.748 170 L CB -0.875 41.060 42.059 -0.207 0.000 0.891 170 L HN 0.403 nan 8.230 nan 0.000 0.431 171 A N -0.630 121.972 122.820 -0.363 0.000 2.070 171 A HA -0.143 4.172 4.320 -0.008 0.000 0.220 171 A C 2.382 179.604 177.584 -0.603 0.000 1.159 171 A CA 1.087 52.840 52.037 -0.474 0.000 0.656 171 A CB -0.339 18.302 19.000 -0.597 0.000 0.800 171 A HN 0.260 nan 8.150 nan 0.000 0.453 172 R N -1.512 118.658 120.500 -0.550 0.000 2.055 172 R HA -0.086 4.249 4.340 -0.008 0.000 0.226 172 R C 2.180 178.322 176.300 -0.264 0.000 1.135 172 R CA 1.684 57.559 56.100 -0.375 0.000 0.959 172 R CB -0.975 29.153 30.300 -0.286 0.000 0.854 172 R HN 0.800 nan 8.270 nan 0.000 0.431 173 Y N 1.057 121.035 120.300 -0.537 0.000 2.224 173 Y HA -0.120 4.425 4.550 -0.008 0.000 0.289 173 Y C 2.123 177.870 175.900 -0.255 0.000 1.146 173 Y CA 1.343 59.157 58.100 -0.476 0.000 1.182 173 Y CB -0.283 37.625 38.460 -0.919 0.000 0.983 173 Y HN 0.033 nan 8.280 nan 0.000 0.524 174 A N 0.016 122.599 122.820 -0.394 0.000 1.877 174 A HA -0.226 4.089 4.320 -0.008 0.000 0.216 174 A C 2.507 179.936 177.584 -0.258 0.000 1.186 174 A CA 1.990 53.786 52.037 -0.401 0.000 0.620 174 A CB -1.511 17.375 19.000 -0.189 0.000 0.822 174 A HN 0.557 nan 8.150 nan 0.000 0.443 175 S N -0.723 114.875 115.700 -0.170 0.000 2.399 175 S HA -0.091 4.374 4.470 -0.008 0.000 0.231 175 S C 1.826 176.380 174.600 -0.077 0.000 1.022 175 S CA 1.425 59.583 58.200 -0.070 0.000 0.983 175 S CB -0.509 62.688 63.200 -0.005 0.000 0.803 175 S HN 0.485 nan 8.310 nan 0.000 0.480 176 I N 0.265 120.761 120.570 -0.123 0.000 2.400 176 I HA -0.107 4.058 4.170 -0.008 0.000 0.248 176 I C 2.494 178.546 176.117 -0.110 0.000 1.109 176 I CA 0.449 61.695 61.300 -0.090 0.000 1.425 176 I CB -0.520 37.441 38.000 -0.066 0.000 1.094 176 I HN 0.386 nan 8.210 nan 0.000 0.425 177 C N 0.738 119.908 119.300 -0.217 0.000 2.413 177 C HA -0.205 4.250 4.460 -0.008 0.000 0.278 177 C C 2.851 177.778 174.990 -0.104 0.000 1.224 177 C CA 1.075 59.972 59.018 -0.201 0.000 1.732 177 C CB -1.115 26.376 27.740 -0.415 0.000 2.050 177 C HN 0.509 nan 8.230 nan 0.000 0.463 178 Q N -0.328 119.411 119.800 -0.103 0.000 2.226 178 Q HA -0.242 4.093 4.340 -0.008 0.000 0.204 178 Q C 2.027 178.011 176.000 -0.026 0.000 0.975 178 Q CA 1.246 57.027 55.803 -0.037 0.000 0.866 178 Q CB -0.284 28.452 28.738 -0.003 0.000 0.915 178 Q HN 0.601 nan 8.270 nan 0.000 0.440 179 Q N 0.367 120.147 119.800 -0.033 0.000 2.436 179 Q HA -0.003 4.333 4.340 -0.008 0.000 0.209 179 Q C 0.518 176.508 176.000 -0.016 0.000 0.965 179 Q CA 0.813 56.604 55.803 -0.020 0.000 0.910 179 Q CB 0.367 29.095 28.738 -0.016 0.000 0.980 179 Q HN 0.294 nan 8.270 nan 0.000 0.491 180 N N -1.569 117.121 118.700 -0.016 0.000 2.238 180 N HA 0.186 4.921 4.740 -0.008 0.000 0.235 180 N C 0.014 175.528 175.510 0.006 0.000 1.209 180 N CA 0.616 53.664 53.050 -0.004 0.000 0.879 180 N CB 1.487 39.974 38.487 -0.001 0.000 1.136 180 N HN 0.252 nan 8.380 nan 0.000 0.517 181 G N 1.429 110.230 108.800 0.001 0.000 2.143 181 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.249 181 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.249 181 G C -0.016 174.901 174.900 0.029 0.000 0.981 181 G CA -0.165 44.942 45.100 0.012 0.000 0.665 181 G HN 0.316 nan 8.290 nan 0.000 0.528 182 I N 1.061 121.646 120.570 0.024 0.000 2.336 182 I HA 0.349 4.514 4.170 -0.008 0.000 0.292 182 I C 0.666 176.805 176.117 0.037 0.000 0.991 182 I CA -1.082 60.246 61.300 0.046 0.000 1.227 182 I CB 1.865 39.894 38.000 0.049 0.000 1.366 182 I HN -0.146 nan 8.210 nan 0.000 0.466 183 V N 9.229 129.198 119.914 0.092 0.000 2.439 183 V HA 0.152 4.267 4.120 -0.008 0.000 0.271 183 V C -1.843 174.310 176.094 0.098 0.000 1.040 183 V CA -1.136 61.212 62.300 0.081 0.000 1.002 183 V CB 0.547 32.421 31.823 0.085 0.000 1.000 183 V HN 0.580 nan 8.190 nan 0.000 0.477 184 P HA 0.402 nan 4.420 nan 0.000 0.286 184 P C -0.764 176.621 177.300 0.142 0.000 1.261 184 P CA -0.420 62.679 63.100 -0.002 0.000 0.821 184 P CB 1.599 33.099 31.700 -0.335 0.000 1.013 185 I N 3.098 123.855 120.570 0.311 0.000 2.371 185 I HA 0.140 4.305 4.170 -0.008 0.000 0.282 185 I C 0.562 176.836 176.117 0.262 0.000 1.031 185 I CA -1.182 60.251 61.300 0.221 0.000 1.180 185 I CB 1.590 39.725 38.000 0.226 0.000 1.336 185 I HN 0.115 nan 8.210 nan 0.000 0.467 186 V N 3.058 123.066 119.914 0.156 0.000 2.415 186 V HA 0.271 4.387 4.120 -0.008 0.000 0.267 186 V C 0.280 176.401 176.094 0.044 0.000 1.042 186 V CA -0.269 62.094 62.300 0.105 0.000 1.000 186 V CB 0.931 32.739 31.823 -0.024 0.000 1.015 186 V HN 0.859 nan 8.190 nan 0.000 0.478 187 E N 7.148 127.388 120.200 0.066 0.000 2.167 187 E HA 0.409 4.754 4.350 -0.008 0.000 0.247 187 E C -2.586 174.032 176.600 0.030 0.000 0.961 187 E CA -2.256 54.169 56.400 0.041 0.000 0.797 187 E CB 1.456 31.189 29.700 0.055 0.000 1.182 187 E HN 0.643 nan 8.360 nan 0.000 0.437 188 P HA 0.083 nan 4.420 nan 0.000 0.231 188 P C -0.908 176.398 177.300 0.010 0.000 1.811 188 P CA -0.104 62.994 63.100 -0.003 0.000 1.051 188 P CB -0.111 31.569 31.700 -0.034 0.000 1.951 189 E N 2.978 123.190 120.200 0.020 0.000 2.161 189 E HA 0.072 4.417 4.350 -0.008 0.000 0.263 189 E C -0.429 176.181 176.600 0.016 0.000 1.185 189 E CA -0.234 56.181 56.400 0.025 0.000 0.938 189 E CB -0.039 29.676 29.700 0.026 0.000 1.023 189 E HN 0.346 nan 8.360 nan 0.000 0.433 190 I N 6.432 127.011 120.570 0.016 0.000 2.312 190 I HA 0.105 4.270 4.170 -0.008 0.000 0.291 190 I C 0.380 176.501 176.117 0.007 0.000 1.031 190 I CA -0.623 60.677 61.300 0.000 0.000 1.293 190 I CB 0.724 38.718 38.000 -0.011 0.000 1.403 190 I HN 0.451 nan 8.210 nan 0.000 0.484 191 L N 9.034 130.261 121.223 0.006 0.000 2.490 191 L HA 0.088 4.423 4.340 -0.008 0.000 0.274 191 L C -1.010 175.873 176.870 0.020 0.000 1.201 191 L CA -1.005 53.846 54.840 0.018 0.000 0.869 191 L CB 0.409 42.485 42.059 0.029 0.000 1.123 191 L HN 0.450 nan 8.230 nan 0.000 0.484 192 P HA -0.005 nan 4.420 nan 0.000 0.245 192 P C -0.354 176.813 177.300 -0.222 0.000 1.212 192 P CA 0.081 63.051 63.100 -0.218 0.000 0.774 192 P CB 0.045 31.447 31.700 -0.498 0.000 0.999 193 D N 0.529 120.931 120.400 0.003 0.000 2.390 193 D HA 0.447 5.082 4.640 -0.008 0.000 0.249 193 D C 1.209 177.585 176.300 0.126 0.000 1.144 193 D CA 1.103 55.145 54.000 0.070 0.000 0.880 193 D CB 0.328 41.181 40.800 0.087 0.000 1.182 193 D HN 0.170 nan 8.370 nan 0.000 0.451 194 G N 1.641 110.479 108.800 0.063 0.000 2.334 194 G HA2 -0.023 3.932 3.960 -0.008 0.000 0.315 194 G HA3 -0.023 3.932 3.960 -0.008 0.000 0.315 194 G C -0.604 174.246 174.900 -0.083 0.000 1.284 194 G CA -0.211 44.934 45.100 0.074 0.000 0.985 194 G HN 0.517 nan 8.290 nan 0.000 0.504 195 D N -0.983 119.388 120.400 -0.048 0.000 2.469 195 D HA 0.027 4.662 4.640 -0.008 0.000 0.213 195 D C 0.798 177.029 176.300 -0.115 0.000 1.135 195 D CA 0.244 54.191 54.000 -0.089 0.000 0.834 195 D CB -0.343 40.452 40.800 -0.008 0.000 1.009 195 D HN 0.836 nan 8.370 nan 0.000 0.507 196 H N 1.770 120.845 119.070 0.007 0.000 3.016 196 H HA 0.087 4.638 4.556 -0.008 0.000 0.345 196 H C 0.039 175.373 175.328 0.011 0.000 1.066 196 H CA 0.197 56.248 56.048 0.004 0.000 1.390 196 H CB 0.432 30.189 29.762 -0.009 0.000 1.344 196 H HN 0.064 nan 8.280 nan 0.000 0.605 197 D N 2.120 122.583 120.400 0.106 0.000 2.451 197 D HA -0.029 4.606 4.640 -0.008 0.000 0.259 197 D C 1.444 177.750 176.300 0.011 0.000 1.201 197 D CA -0.837 53.214 54.000 0.084 0.000 1.028 197 D CB 0.824 41.725 40.800 0.169 0.000 1.095 197 D HN 0.461 nan 8.370 nan 0.000 0.539 198 L N 0.044 121.147 121.223 -0.199 0.000 2.012 198 L HA -0.176 4.159 4.340 -0.008 0.000 0.210 198 L C 2.178 178.994 176.870 -0.090 0.000 1.073 198 L CA 2.013 56.656 54.840 -0.329 0.000 0.748 198 L CB -0.655 40.946 42.059 -0.763 0.000 0.891 198 L HN 0.428 nan 8.230 nan 0.000 0.431 199 K N -1.193 119.198 120.400 -0.015 0.000 2.063 199 K HA -0.210 4.105 4.320 -0.008 0.000 0.208 199 K C 2.340 178.978 176.600 0.063 0.000 1.048 199 K CA 1.251 57.559 56.287 0.035 0.000 0.928 199 K CB -0.308 32.221 32.500 0.047 0.000 0.713 199 K HN 0.180 nan 8.250 nan 0.000 0.442 200 R N 1.170 121.707 120.500 0.062 0.000 2.073 200 R HA -0.134 4.202 4.340 -0.008 0.000 0.234 200 R C 2.403 178.749 176.300 0.076 0.000 1.134 200 R CA 1.467 57.607 56.100 0.066 0.000 0.952 200 R CB -1.069 29.279 30.300 0.079 0.000 0.850 200 R HN 0.340 nan 8.270 nan 0.000 0.433 201 C N 1.035 120.387 119.300 0.086 0.000 2.422 201 C HA -0.081 4.374 4.460 -0.008 0.000 0.279 201 C C 2.806 177.812 174.990 0.027 0.000 1.305 201 C CA 1.265 60.304 59.018 0.035 0.000 1.757 201 C CB -0.829 26.978 27.740 0.112 0.000 1.962 201 C HN 0.543 nan 8.230 nan 0.000 0.499 202 Q N -1.369 118.457 119.800 0.043 0.000 2.049 202 Q HA -0.216 4.120 4.340 -0.008 0.000 0.198 202 Q C 2.132 178.168 176.000 0.061 0.000 0.971 202 Q CA 1.906 57.733 55.803 0.040 0.000 0.833 202 Q CB -0.584 28.176 28.738 0.037 0.000 0.896 202 Q HN 0.830 nan 8.270 nan 0.000 0.434 203 Y N 0.746 121.036 120.300 -0.018 0.000 2.081 203 Y HA -0.303 4.242 4.550 -0.008 0.000 0.280 203 Y C 2.032 177.918 175.900 -0.024 0.000 1.163 203 Y CA 2.069 60.159 58.100 -0.017 0.000 1.135 203 Y CB -0.442 38.007 38.460 -0.019 0.000 0.970 203 Y HN -0.021 nan 8.280 nan 0.000 0.498 204 V N -0.419 119.557 119.914 0.104 0.000 2.287 204 V HA -0.359 3.757 4.120 -0.008 0.000 0.248 204 V C 2.293 178.342 176.094 -0.074 0.000 1.053 204 V CA 2.431 64.729 62.300 -0.003 0.000 1.027 204 V CB -1.325 30.501 31.823 0.005 0.000 0.646 204 V HN 0.504 nan 8.190 nan 0.000 0.447 205 T N -0.205 114.322 114.554 -0.044 0.000 2.635 205 T HA -0.264 4.081 4.350 -0.008 0.000 0.267 205 T C 1.820 176.489 174.700 -0.051 0.000 1.040 205 T CA 2.044 64.124 62.100 -0.033 0.000 1.156 205 T CB -0.322 68.543 68.868 -0.004 0.000 0.863 205 T HN 0.621 nan 8.240 nan 0.000 0.430 206 E N 0.480 120.632 120.200 -0.081 0.000 2.058 206 E HA -0.167 4.179 4.350 -0.008 0.000 0.194 206 E C 2.420 178.950 176.600 -0.115 0.000 0.997 206 E CA 1.076 57.422 56.400 -0.090 0.000 0.801 206 E CB -0.085 29.544 29.700 -0.119 0.000 0.746 206 E HN 0.169 nan 8.360 nan 0.000 0.450 207 K N 0.367 120.645 120.400 -0.203 0.000 2.032 207 K HA -0.127 4.188 4.320 -0.008 0.000 0.209 207 K C 2.043 178.589 176.600 -0.089 0.000 1.048 207 K CA 0.842 57.018 56.287 -0.184 0.000 0.927 207 K CB -0.659 31.681 32.500 -0.267 0.000 0.712 207 K HN -0.008 nan 8.250 nan 0.000 0.441 208 V N 1.190 121.061 119.914 -0.072 0.000 2.261 208 V HA -0.250 3.866 4.120 -0.008 0.000 0.246 208 V C 2.259 178.335 176.094 -0.029 0.000 1.047 208 V CA 1.758 64.031 62.300 -0.044 0.000 1.015 208 V CB -0.568 31.233 31.823 -0.037 0.000 0.642 208 V HN 0.216 nan 8.190 nan 0.000 0.446 209 L N 0.292 121.512 121.223 -0.005 0.000 2.042 209 L HA -0.201 4.134 4.340 -0.008 0.000 0.210 209 L C 2.814 179.762 176.870 0.130 0.000 1.076 209 L CA 1.696 56.573 54.840 0.062 0.000 0.749 209 L CB -1.007 41.120 42.059 0.113 0.000 0.893 209 L HN 0.388 nan 8.230 nan 0.000 0.432 210 A N 0.223 123.088 122.820 0.075 0.000 1.908 210 A HA -0.216 4.099 4.320 -0.008 0.000 0.218 210 A C 2.539 180.159 177.584 0.060 0.000 1.181 210 A CA 2.006 54.089 52.037 0.077 0.000 0.627 210 A CB -0.684 18.323 19.000 0.012 0.000 0.818 210 A HN 0.434 nan 8.150 nan 0.000 0.445 211 A N -0.755 122.072 122.820 0.011 0.000 1.930 211 A HA 0.058 4.374 4.320 -0.008 0.000 0.217 211 A C 2.196 179.758 177.584 -0.035 0.000 1.175 211 A CA 1.612 53.644 52.037 -0.008 0.000 0.627 211 A CB -0.838 18.149 19.000 -0.021 0.000 0.815 211 A HN 0.402 nan 8.150 nan 0.000 0.443 212 V N -1.535 118.328 119.914 -0.084 0.000 2.407 212 V HA -0.271 3.844 4.120 -0.008 0.000 0.248 212 V C 2.245 178.147 176.094 -0.320 0.000 1.055 212 V CA 1.829 63.996 62.300 -0.220 0.000 1.049 212 V CB -1.021 30.610 31.823 -0.320 0.000 0.662 212 V HN 0.693 nan 8.190 nan 0.000 0.455 213 Y N -0.340 119.941 120.300 -0.031 0.000 2.519 213 Y HA -0.035 4.511 4.550 -0.007 0.000 0.287 213 Y C 2.367 178.261 175.900 -0.011 0.000 1.128 213 Y CA 1.076 59.161 58.100 -0.025 0.000 1.282 213 Y CB -0.017 38.426 38.460 -0.028 0.000 1.027 213 Y HN 0.124 nan 8.280 nan 0.000 0.551 214 K N 0.889 121.338 120.400 0.081 0.000 2.076 214 K HA 0.012 4.327 4.320 -0.008 0.000 0.204 214 K C 2.131 178.752 176.600 0.035 0.000 1.051 214 K CA 1.237 57.556 56.287 0.054 0.000 0.949 214 K CB -0.587 31.933 32.500 0.034 0.000 0.726 214 K HN 0.124 nan 8.250 nan 0.000 0.443 215 A N 1.135 123.965 122.820 0.017 0.000 1.851 215 A HA -0.140 4.176 4.320 -0.008 0.000 0.216 215 A C 2.258 179.899 177.584 0.096 0.000 1.195 215 A CA 1.859 53.932 52.037 0.060 0.000 0.622 215 A CB -0.985 18.009 19.000 -0.010 0.000 0.831 215 A HN 0.311 nan 8.150 nan 0.000 0.444 216 L N -0.454 120.761 121.223 -0.014 0.000 2.081 216 L HA -0.232 4.103 4.340 -0.008 0.000 0.212 216 L C 2.945 179.848 176.870 0.055 0.000 1.080 216 L CA 1.664 56.498 54.840 -0.010 0.000 0.754 216 L CB -0.525 41.491 42.059 -0.071 0.000 0.893 216 L HN 0.552 nan 8.230 nan 0.000 0.433 217 S N -0.274 115.462 115.700 0.059 0.000 2.348 217 S HA -0.203 4.262 4.470 -0.008 0.000 0.221 217 S C 1.657 176.243 174.600 -0.024 0.000 1.033 217 S CA 1.588 59.819 58.200 0.053 0.000 1.010 217 S CB -0.220 63.018 63.200 0.062 0.000 0.891 217 S HN 0.416 nan 8.310 nan 0.000 0.442 218 D N 0.493 120.855 120.400 -0.064 0.000 2.190 218 D HA -0.114 4.521 4.640 -0.008 0.000 0.200 218 D C 1.407 177.401 176.300 -0.510 0.000 0.992 218 D CA 1.101 54.968 54.000 -0.223 0.000 0.854 218 D CB -0.534 40.156 40.800 -0.184 0.000 0.936 218 D HN 0.614 nan 8.370 nan 0.000 0.462 219 H N -0.566 118.323 119.070 -0.302 0.000 2.539 219 H HA 0.040 4.591 4.556 -0.008 0.000 0.267 219 H C 0.004 175.185 175.328 -0.245 0.000 0.982 219 H CA 0.347 56.213 56.048 -0.303 0.000 1.146 219 H CB 0.021 29.695 29.762 -0.147 0.000 1.382 219 H HN 0.443 nan 8.280 nan 0.000 0.577 220 H N -1.019 118.110 119.070 0.097 0.000 2.862 220 H HA -0.128 4.423 4.556 -0.008 0.000 0.290 220 H C 0.016 175.405 175.328 0.103 0.000 1.211 220 H CA -0.054 56.045 56.048 0.086 0.000 1.140 220 H CB -1.471 28.333 29.762 0.071 0.000 1.341 220 H HN 0.187 nan 8.280 nan 0.000 0.392 221 I N 1.124 121.790 120.570 0.160 0.000 2.618 221 I HA -0.111 4.054 4.170 -0.008 0.000 0.284 221 I C 1.041 177.249 176.117 0.152 0.000 1.146 221 I CA 0.103 61.477 61.300 0.124 0.000 1.425 221 I CB -0.470 37.561 38.000 0.051 0.000 1.383 221 I HN 0.219 nan 8.210 nan 0.000 0.562 222 Y N 7.002 127.328 120.300 0.043 0.000 2.616 222 Y HA 0.174 4.718 4.550 -0.010 0.000 0.350 222 Y C 0.956 176.873 175.900 0.028 0.000 1.119 222 Y CA -0.029 58.093 58.100 0.037 0.000 1.467 222 Y CB 0.280 38.754 38.460 0.022 0.000 1.287 222 Y HN 0.537 nan 8.280 nan 0.000 0.504 223 L N 2.742 123.808 121.223 -0.261 0.000 1.997 223 L HA -0.307 4.028 4.340 -0.008 0.000 0.216 223 L C 1.861 178.537 176.870 -0.324 0.000 1.074 223 L CA 1.924 56.641 54.840 -0.205 0.000 0.763 223 L CB -0.265 41.728 42.059 -0.111 0.000 0.890 223 L HN 0.505 nan 8.230 nan 0.000 0.434 224 E N -0.003 119.823 120.200 -0.624 0.000 2.233 224 E HA -0.178 4.167 4.350 -0.008 0.000 0.199 224 E C 1.669 178.100 176.600 -0.282 0.000 1.004 224 E CA 1.165 57.279 56.400 -0.477 0.000 0.819 224 E CB -0.333 29.058 29.700 -0.515 0.000 0.738 224 E HN 0.502 nan 8.360 nan 0.000 0.478 225 G N 0.329 109.032 108.800 -0.163 0.000 3.518 225 G HA2 0.141 4.097 3.960 -0.008 0.000 0.273 225 G HA3 0.141 4.097 3.960 -0.008 0.000 0.273 225 G C -0.134 174.772 174.900 0.010 0.000 1.199 225 G CA 0.322 45.478 45.100 0.093 0.000 0.899 225 G HN 0.219 nan 8.290 nan 0.000 0.533 226 T N -2.599 111.919 114.554 -0.060 0.000 2.883 226 T HA 0.728 5.073 4.350 -0.008 0.000 0.301 226 T C -1.123 173.538 174.700 -0.065 0.000 1.158 226 T CA -0.772 61.304 62.100 -0.040 0.000 1.007 226 T CB 2.455 71.311 68.868 -0.020 0.000 1.186 226 T HN -0.118 nan 8.240 nan 0.000 0.499 227 L N 0.835 122.025 121.223 -0.054 0.000 2.271 227 L HA 0.871 5.207 4.340 -0.008 0.000 0.265 227 L C -1.027 175.805 176.870 -0.065 0.000 1.013 227 L CA -1.096 53.691 54.840 -0.089 0.000 0.820 227 L CB 1.755 43.736 42.059 -0.130 0.000 1.352 227 L HN 0.808 nan 8.230 nan 0.000 0.443 228 L N 1.403 122.556 121.223 -0.116 0.000 2.381 228 L HA 0.575 4.911 4.340 -0.008 0.000 0.274 228 L C -0.780 175.983 176.870 -0.178 0.000 0.988 228 L CA -0.174 54.596 54.840 -0.116 0.000 0.824 228 L CB 1.355 43.341 42.059 -0.122 0.000 1.263 228 L HN 0.616 nan 8.230 nan 0.000 0.410 229 M N 8.112 127.646 119.600 -0.110 0.000 3.106 229 M HA 0.447 4.922 4.480 -0.008 0.000 0.213 229 M C -2.645 173.625 176.300 -0.050 0.000 1.117 229 M CA -1.578 53.664 55.300 -0.096 0.000 0.900 229 M CB 0.545 33.136 32.600 -0.016 0.000 1.339 229 M HN 0.391 nan 8.290 nan 0.000 0.542 230 P HA 0.282 nan 4.420 nan 0.000 0.281 230 P C -1.266 176.133 177.300 0.165 0.000 1.281 230 P CA -0.367 62.748 63.100 0.026 0.000 0.811 230 P CB 1.115 32.824 31.700 0.015 0.000 1.154 231 N N -0.881 117.929 118.700 0.183 0.000 2.476 231 N HA 0.354 5.089 4.740 -0.008 0.000 0.275 231 N C -0.052 175.612 175.510 0.257 0.000 1.190 231 N CA -0.598 52.584 53.050 0.219 0.000 0.977 231 N CB 0.423 38.976 38.487 0.111 0.000 1.200 231 N HN 0.286 nan 8.380 nan 0.000 0.515 232 M N 1.155 120.844 119.600 0.149 0.000 2.242 232 M HA 0.171 4.646 4.480 -0.008 0.000 0.344 232 M C -0.516 175.777 176.300 -0.012 0.000 1.140 232 M CA -0.681 54.597 55.300 -0.037 0.000 1.160 232 M CB 1.136 33.630 32.600 -0.177 0.000 1.491 232 M HN 0.182 nan 8.290 nan 0.000 0.459 233 V N 2.881 122.776 119.914 -0.032 0.000 2.421 233 V HA 0.172 4.287 4.120 -0.008 0.000 0.271 233 V C 0.441 176.496 176.094 -0.065 0.000 1.031 233 V CA 0.085 62.368 62.300 -0.027 0.000 1.032 233 V CB -0.652 31.157 31.823 -0.025 0.000 1.009 233 V HN 0.991 nan 8.190 nan 0.000 0.477 234 T N 4.386 118.905 114.554 -0.058 0.000 2.883 234 T HA 0.646 4.991 4.350 -0.008 0.000 0.301 234 T C -3.050 171.581 174.700 -0.115 0.000 1.158 234 T CA -2.055 59.982 62.100 -0.105 0.000 1.007 234 T CB 2.718 71.546 68.868 -0.067 0.000 1.186 234 T HN 0.374 nan 8.240 nan 0.000 0.499 235 P HA 0.326 nan 4.420 nan 0.000 0.276 235 P C 0.628 177.744 177.300 -0.308 0.000 1.244 235 P CA -0.040 62.931 63.100 -0.214 0.000 0.801 235 P CB 0.298 31.914 31.700 -0.139 0.000 1.006 236 G N 1.173 109.568 108.800 -0.676 0.000 2.474 236 G HA2 -0.116 3.839 3.960 -0.008 0.000 0.233 236 G HA3 -0.116 3.839 3.960 -0.008 0.000 0.233 236 G C 0.938 175.697 174.900 -0.235 0.000 1.278 236 G CA -0.048 44.648 45.100 -0.673 0.000 0.861 236 G HN 0.570 nan 8.290 nan 0.000 0.567 237 H N 1.596 120.594 119.070 -0.119 0.000 2.518 237 H HA -0.082 4.469 4.556 -0.008 0.000 0.292 237 H C 2.331 177.624 175.328 -0.058 0.000 1.068 237 H CA 1.277 57.288 56.048 -0.063 0.000 1.275 237 H CB 0.052 29.794 29.762 -0.034 0.000 1.375 237 H HN 0.533 nan 8.280 nan 0.000 0.563 238 A N -0.313 122.531 122.820 0.041 0.000 2.430 238 A HA 0.121 4.436 4.320 -0.008 0.000 0.243 238 A C 0.930 178.509 177.584 -0.009 0.000 1.254 238 A CA -0.308 51.737 52.037 0.013 0.000 0.914 238 A CB -0.293 18.714 19.000 0.011 0.000 0.998 238 A HN 0.351 nan 8.150 nan 0.000 0.515 239 C N 1.570 120.856 119.300 -0.024 0.000 2.653 239 C HA 0.315 4.771 4.460 -0.008 0.000 0.421 239 C C 2.394 177.390 174.990 0.010 0.000 1.334 239 C CA 0.865 59.878 59.018 -0.009 0.000 1.885 239 C CB -0.093 27.651 27.740 0.006 0.000 2.645 239 C HN 0.697 nan 8.230 nan 0.000 0.601 240 T N 1.807 116.361 114.554 0.000 0.000 2.896 240 T HA -0.075 4.270 4.350 -0.008 0.000 0.263 240 T C 0.797 175.471 174.700 -0.043 0.000 1.050 240 T CA 0.780 62.869 62.100 -0.019 0.000 1.140 240 T CB -0.227 68.627 68.868 -0.024 0.000 0.877 240 T HN 0.858 nan 8.240 nan 0.000 0.457 241 Q N 2.534 122.298 119.800 -0.061 0.000 2.304 241 Q HA 0.190 4.525 4.340 -0.008 0.000 0.260 241 Q C -0.327 175.542 176.000 -0.219 0.000 0.965 241 Q CA -0.861 54.822 55.803 -0.199 0.000 0.898 241 Q CB 0.543 29.081 28.738 -0.334 0.000 1.196 241 Q HN 0.331 nan 8.270 nan 0.000 0.402 242 K N 3.763 124.014 120.400 -0.249 0.000 2.183 242 K HA 0.206 4.521 4.320 -0.008 0.000 0.274 242 K C -1.650 174.800 176.600 -0.250 0.000 1.009 242 K CA -0.269 55.936 56.287 -0.136 0.000 0.888 242 K CB 0.743 33.189 32.500 -0.091 0.000 1.078 242 K HN 0.442 nan 8.250 nan 0.000 0.459 243 Y N 0.207 120.463 120.300 -0.074 0.000 2.487 243 Y HA 0.235 4.780 4.550 -0.008 0.000 0.337 243 Y C 0.737 176.553 175.900 -0.141 0.000 1.076 243 Y CA -0.667 57.386 58.100 -0.078 0.000 1.115 243 Y CB 1.815 40.245 38.460 -0.050 0.000 1.235 243 Y HN 0.697 nan 8.280 nan 0.000 0.468 244 S N 0.701 116.422 115.700 0.036 0.000 2.580 244 S HA 0.074 4.539 4.470 -0.008 0.000 0.274 244 S C 0.639 175.204 174.600 -0.059 0.000 1.329 244 S CA -0.628 57.525 58.200 -0.079 0.000 1.036 244 S CB 0.470 63.662 63.200 -0.014 0.000 0.919 244 S HN 0.727 nan 8.310 nan 0.000 0.515 245 H N 0.846 119.950 119.070 0.058 0.000 2.489 245 H HA -0.087 4.464 4.556 -0.008 0.000 0.295 245 H C 1.939 177.286 175.328 0.031 0.000 1.082 245 H CA 1.766 57.837 56.048 0.040 0.000 1.295 245 H CB -0.123 29.661 29.762 0.038 0.000 1.380 245 H HN 0.915 nan 8.280 nan 0.000 0.548 246 E N 1.168 121.445 120.200 0.128 0.000 2.106 246 E HA -0.142 4.203 4.350 -0.008 0.000 0.192 246 E C 1.632 178.272 176.600 0.067 0.000 0.984 246 E CA 0.681 57.134 56.400 0.087 0.000 0.806 246 E CB 0.234 29.976 29.700 0.070 0.000 0.750 246 E HN 0.580 nan 8.360 nan 0.000 0.458 247 E N 0.320 120.562 120.200 0.070 0.000 2.106 247 E HA -0.168 4.177 4.350 -0.008 0.000 0.192 247 E C 2.175 178.781 176.600 0.009 0.000 0.984 247 E CA 0.695 57.131 56.400 0.060 0.000 0.806 247 E CB 0.041 29.819 29.700 0.130 0.000 0.750 247 E HN 0.334 nan 8.360 nan 0.000 0.458 248 I N 1.451 122.028 120.570 0.010 0.000 2.142 248 I HA -0.247 3.919 4.170 -0.008 0.000 0.240 248 I C 2.607 178.705 176.117 -0.032 0.000 1.078 248 I CA 1.241 62.524 61.300 -0.028 0.000 1.343 248 I CB -1.547 36.462 38.000 0.015 0.000 1.046 248 I HN 0.016 nan 8.210 nan 0.000 0.405 249 A N 0.734 123.553 122.820 -0.002 0.000 1.892 249 A HA -0.243 4.072 4.320 -0.008 0.000 0.218 249 A C 2.375 179.965 177.584 0.010 0.000 1.188 249 A CA 1.820 53.852 52.037 -0.008 0.000 0.631 249 A CB -0.579 18.436 19.000 0.025 0.000 0.822 249 A HN 0.281 nan 8.150 nan 0.000 0.447 250 M N -0.544 119.070 119.600 0.025 0.000 2.065 250 M HA -0.162 4.313 4.480 -0.008 0.000 0.259 250 M C 2.549 178.867 176.300 0.029 0.000 1.069 250 M CA 1.885 57.206 55.300 0.034 0.000 1.110 250 M CB -1.479 31.144 32.600 0.038 0.000 1.328 250 M HN 0.494 nan 8.290 nan 0.000 0.405 251 A N -0.721 122.104 122.820 0.008 0.000 1.933 251 A HA -0.150 4.165 4.320 -0.008 0.000 0.218 251 A C 2.244 179.834 177.584 0.010 0.000 1.175 251 A CA 2.293 54.332 52.037 0.003 0.000 0.628 251 A CB -1.091 17.890 19.000 -0.032 0.000 0.814 251 A HN 0.533 nan 8.150 nan 0.000 0.444 252 T N -0.339 114.210 114.554 -0.008 0.000 2.701 252 T HA -0.114 4.231 4.350 -0.008 0.000 0.263 252 T C 1.914 176.649 174.700 0.058 0.000 1.040 252 T CA 1.666 63.763 62.100 -0.006 0.000 1.147 252 T CB -0.498 68.301 68.868 -0.114 0.000 0.865 252 T HN 0.160 nan 8.240 nan 0.000 0.426 253 V N 1.923 121.884 119.914 0.078 0.000 2.295 253 V HA -0.192 3.923 4.120 -0.008 0.000 0.246 253 V C 2.810 178.999 176.094 0.158 0.000 1.049 253 V CA 2.155 64.550 62.300 0.157 0.000 1.024 253 V CB -1.342 30.571 31.823 0.150 0.000 0.648 253 V HN 0.572 nan 8.190 nan 0.000 0.447 254 T N 0.575 115.191 114.554 0.102 0.000 2.746 254 T HA -0.161 4.184 4.350 -0.008 0.000 0.267 254 T C 2.086 176.835 174.700 0.081 0.000 1.039 254 T CA 1.571 63.724 62.100 0.089 0.000 1.142 254 T CB -0.499 68.406 68.868 0.061 0.000 0.866 254 T HN 0.561 nan 8.240 nan 0.000 0.444 255 A N 1.499 124.356 122.820 0.061 0.000 1.877 255 A HA 0.016 4.331 4.320 -0.008 0.000 0.216 255 A C 2.347 179.951 177.584 0.034 0.000 1.186 255 A CA 1.270 53.329 52.037 0.038 0.000 0.620 255 A CB -0.936 18.079 19.000 0.026 0.000 0.822 255 A HN 0.471 nan 8.150 nan 0.000 0.443 256 L N -1.093 120.150 121.223 0.034 0.000 2.093 256 L HA -0.166 4.169 4.340 -0.008 0.000 0.208 256 L C 2.834 179.746 176.870 0.071 0.000 1.085 256 L CA 1.234 56.034 54.840 -0.066 0.000 0.755 256 L CB -0.458 41.461 42.059 -0.233 0.000 0.904 256 L HN 0.348 nan 8.230 nan 0.000 0.435 257 R N -0.074 120.591 120.500 0.275 0.000 2.096 257 R HA -0.121 4.214 4.340 -0.008 0.000 0.235 257 R C 2.358 178.769 176.300 0.184 0.000 1.127 257 R CA 1.110 57.430 56.100 0.367 0.000 0.968 257 R CB -0.251 30.197 30.300 0.246 0.000 0.861 257 R HN 0.363 nan 8.270 nan 0.000 0.440 258 R N -0.274 120.288 120.500 0.102 0.000 2.189 258 R HA -0.050 4.286 4.340 -0.008 0.000 0.218 258 R C 1.696 178.009 176.300 0.021 0.000 1.074 258 R CA 1.689 57.820 56.100 0.050 0.000 0.991 258 R CB 0.115 30.433 30.300 0.030 0.000 0.883 258 R HN 0.331 nan 8.270 nan 0.000 0.457 259 T N -4.473 110.082 114.554 0.002 0.000 3.016 259 T HA 0.223 4.568 4.350 -0.008 0.000 0.271 259 T C 0.224 174.815 174.700 -0.181 0.000 0.968 259 T CA -0.365 61.713 62.100 -0.038 0.000 0.891 259 T CB 0.637 69.509 68.868 0.007 0.000 1.149 259 T HN -0.190 nan 8.240 nan 0.000 0.524 260 V N 5.014 124.801 119.914 -0.211 0.000 2.328 260 V HA 0.464 4.579 4.120 -0.008 0.000 0.278 260 V C -2.317 173.714 176.094 -0.104 0.000 1.021 260 V CA -2.270 59.750 62.300 -0.468 0.000 0.838 260 V CB 1.260 32.708 31.823 -0.625 0.000 0.999 260 V HN 0.283 nan 8.190 nan 0.000 0.447 261 P HA 0.183 nan 4.420 nan 0.000 0.269 261 P C -2.304 175.084 177.300 0.146 0.000 1.209 261 P CA -1.403 61.681 63.100 -0.028 0.000 0.776 261 P CB 0.672 32.307 31.700 -0.109 0.000 0.876 262 P HA -0.221 nan 4.420 nan 0.000 0.217 262 P C 1.461 178.802 177.300 0.069 0.000 1.151 262 P CA 2.282 65.391 63.100 0.016 0.000 0.849 262 P CB -0.480 31.177 31.700 -0.070 0.000 0.787 263 A N -1.007 121.831 122.820 0.030 0.000 2.186 263 A HA -0.078 4.237 4.320 -0.008 0.000 0.219 263 A C 0.952 178.535 177.584 -0.002 0.000 1.159 263 A CA 0.813 52.847 52.037 -0.004 0.000 0.680 263 A CB -1.249 17.721 19.000 -0.051 0.000 0.787 263 A HN 0.079 nan 8.150 nan 0.000 0.467 264 V N 1.132 121.090 119.914 0.073 0.000 2.405 264 V HA 0.051 4.166 4.120 -0.008 0.000 0.264 264 V C 1.612 177.760 176.094 0.090 0.000 1.048 264 V CA 0.461 62.786 62.300 0.041 0.000 0.966 264 V CB 0.175 31.986 31.823 -0.020 0.000 1.015 264 V HN 0.534 nan 8.190 nan 0.000 0.477 265 T N 3.877 118.412 114.554 -0.032 0.000 2.649 265 T HA -0.075 4.270 4.350 -0.008 0.000 0.268 265 T C 0.852 175.571 174.700 0.033 0.000 1.036 265 T CA 1.930 63.995 62.100 -0.058 0.000 1.157 265 T CB -0.127 68.577 68.868 -0.274 0.000 0.861 265 T HN 1.037 nan 8.240 nan 0.000 0.445 266 G N -1.208 107.581 108.800 -0.019 0.000 2.466 266 G HA2 0.482 4.437 3.960 -0.008 0.000 0.291 266 G HA3 0.482 4.437 3.960 -0.008 0.000 0.291 266 G C -2.110 172.688 174.900 -0.169 0.000 1.460 266 G CA -0.795 44.288 45.100 -0.029 0.000 0.791 266 G HN 0.131 nan 8.290 nan 0.000 0.505 267 V N 1.042 120.809 119.914 -0.245 0.000 2.409 267 V HA 0.638 4.753 4.120 -0.008 0.000 0.291 267 V C 0.178 175.950 176.094 -0.536 0.000 1.020 267 V CA -0.380 61.634 62.300 -0.477 0.000 0.848 267 V CB 1.569 32.972 31.823 -0.700 0.000 0.990 267 V HN 1.089 nan 8.190 nan 0.000 0.430 268 T N 1.976 116.245 114.554 -0.475 0.000 2.929 268 T HA 0.604 4.949 4.350 -0.008 0.000 0.331 268 T C -0.398 174.131 174.700 -0.284 0.000 1.120 268 T CA -0.390 61.504 62.100 -0.343 0.000 0.973 268 T CB -0.218 68.502 68.868 -0.247 0.000 1.036 268 T HN 0.131 nan 8.240 nan 0.000 0.502 269 F N 2.090 122.066 119.950 0.043 0.000 2.539 269 F HA 0.393 4.915 4.527 -0.008 0.000 0.340 269 F C 0.822 176.813 175.800 0.318 0.000 1.185 269 F CA -0.967 57.126 58.000 0.155 0.000 1.333 269 F CB 0.369 39.484 39.000 0.192 0.000 1.152 269 F HN 0.370 nan 8.300 nan 0.000 0.602 270 L N 1.156 122.679 121.223 0.500 0.000 2.334 270 L HA 0.288 4.623 4.340 -0.008 0.000 0.275 270 L C 1.125 178.127 176.870 0.219 0.000 1.036 270 L CA -0.540 54.523 54.840 0.371 0.000 0.807 270 L CB 1.666 43.850 42.059 0.208 0.000 1.231 270 L HN 0.667 nan 8.230 nan 0.000 0.438 271 S N 1.348 117.021 115.700 -0.045 0.000 2.383 271 S HA -0.140 4.326 4.470 -0.008 0.000 0.229 271 S C 1.524 176.070 174.600 -0.090 0.000 1.030 271 S CA 1.087 59.082 58.200 -0.342 0.000 1.002 271 S CB -0.317 62.684 63.200 -0.332 0.000 0.829 271 S HN 1.120 nan 8.310 nan 0.000 0.467 272 G N 0.839 109.648 108.800 0.016 0.000 2.168 272 G HA2 -0.014 3.941 3.960 -0.008 0.000 0.257 272 G HA3 -0.014 3.941 3.960 -0.008 0.000 0.257 272 G C 0.801 175.787 174.900 0.145 0.000 0.997 272 G CA 0.360 45.504 45.100 0.073 0.000 0.708 272 G HN 1.637 nan 8.290 nan 0.000 0.520 273 G N -1.665 107.180 108.800 0.076 0.000 2.204 273 G HA2 -0.105 3.850 3.960 -0.008 0.000 0.244 273 G HA3 -0.105 3.850 3.960 -0.008 0.000 0.244 273 G C 0.030 174.932 174.900 0.003 0.000 1.062 273 G CA 0.942 46.079 45.100 0.061 0.000 0.798 273 G HN 1.116 nan 8.290 nan 0.000 0.496 274 Q N -0.197 119.589 119.800 -0.023 0.000 2.240 274 Q HA 0.687 5.022 4.340 -0.008 0.000 0.260 274 Q C 0.743 176.703 176.000 -0.066 0.000 1.018 274 Q CA -0.262 55.519 55.803 -0.037 0.000 0.898 274 Q CB 1.479 30.190 28.738 -0.045 0.000 1.301 274 Q HN 0.635 nan 8.270 nan 0.000 0.469 275 S N -0.408 115.264 115.700 -0.047 0.000 2.585 275 S HA 0.059 4.525 4.470 -0.008 0.000 0.273 275 S C 0.637 175.196 174.600 -0.068 0.000 1.339 275 S CA -0.506 57.671 58.200 -0.038 0.000 1.028 275 S CB 0.857 64.051 63.200 -0.011 0.000 0.906 275 S HN 0.649 nan 8.310 nan 0.000 0.528 276 E N 0.850 121.017 120.200 -0.054 0.000 2.114 276 E HA -0.263 4.082 4.350 -0.008 0.000 0.199 276 E C 1.783 178.338 176.600 -0.076 0.000 1.008 276 E CA 1.707 58.067 56.400 -0.067 0.000 0.810 276 E CB -0.168 29.518 29.700 -0.023 0.000 0.739 276 E HN 0.858 nan 8.360 nan 0.000 0.456 277 E N 1.129 121.307 120.200 -0.037 0.000 2.072 277 E HA -0.193 4.152 4.350 -0.008 0.000 0.191 277 E C 1.884 178.446 176.600 -0.063 0.000 0.985 277 E CA 1.219 57.607 56.400 -0.021 0.000 0.801 277 E CB -0.008 29.713 29.700 0.034 0.000 0.750 277 E HN 0.251 nan 8.360 nan 0.000 0.452 278 E N -0.560 119.606 120.200 -0.057 0.000 2.110 278 E HA -0.200 4.145 4.350 -0.008 0.000 0.193 278 E C 1.878 178.401 176.600 -0.127 0.000 0.988 278 E CA 0.947 57.300 56.400 -0.078 0.000 0.804 278 E CB -0.175 29.531 29.700 0.011 0.000 0.745 278 E HN 0.341 nan 8.360 nan 0.000 0.458 279 A N 0.466 123.201 122.820 -0.142 0.000 1.902 279 A HA -0.161 4.155 4.320 -0.008 0.000 0.217 279 A C 2.353 179.895 177.584 -0.070 0.000 1.181 279 A CA 1.798 53.734 52.037 -0.169 0.000 0.623 279 A CB -0.455 18.287 19.000 -0.431 0.000 0.818 279 A HN 0.251 nan 8.150 nan 0.000 0.443 280 S N -0.017 115.585 115.700 -0.164 0.000 2.345 280 S HA -0.096 4.370 4.470 -0.008 0.000 0.220 280 S C 1.833 176.236 174.600 -0.329 0.000 1.031 280 S CA 1.456 59.439 58.200 -0.361 0.000 0.996 280 S CB -0.521 62.249 63.200 -0.717 0.000 0.882 280 S HN 0.543 nan 8.310 nan 0.000 0.445 281 I N 2.279 122.713 120.570 -0.227 0.000 2.163 281 I HA -0.227 3.939 4.170 -0.008 0.000 0.243 281 I C 2.230 178.228 176.117 -0.199 0.000 1.085 281 I CA 0.990 62.194 61.300 -0.161 0.000 1.347 281 I CB -0.547 37.254 38.000 -0.331 0.000 1.044 281 I HN 0.243 nan 8.210 nan 0.000 0.408 282 N N 0.875 119.441 118.700 -0.223 0.000 2.084 282 N HA -0.177 4.558 4.740 -0.008 0.000 0.190 282 N C 1.863 177.335 175.510 -0.063 0.000 1.030 282 N CA 1.239 54.227 53.050 -0.104 0.000 0.849 282 N CB -0.520 37.935 38.487 -0.054 0.000 1.012 282 N HN 0.203 nan 8.380 nan 0.000 0.423 283 L N 1.869 123.068 121.223 -0.039 0.000 2.079 283 L HA -0.138 4.198 4.340 -0.008 0.000 0.210 283 L C 1.876 178.758 176.870 0.021 0.000 1.081 283 L CA 1.616 56.461 54.840 0.008 0.000 0.752 283 L CB -0.995 41.124 42.059 0.100 0.000 0.896 283 L HN 0.141 nan 8.230 nan 0.000 0.433 284 N N -0.014 118.690 118.700 0.007 0.000 2.043 284 N HA -0.189 4.546 4.740 -0.008 0.000 0.193 284 N C 1.778 177.326 175.510 0.064 0.000 1.037 284 N CA 1.922 55.010 53.050 0.063 0.000 0.851 284 N CB -0.373 38.193 38.487 0.133 0.000 1.027 284 N HN 0.433 nan 8.380 nan 0.000 0.422 285 A N -0.013 122.836 122.820 0.048 0.000 2.067 285 A HA 0.036 4.351 4.320 -0.008 0.000 0.219 285 A C 2.268 179.880 177.584 0.046 0.000 1.158 285 A CA 0.708 52.778 52.037 0.055 0.000 0.661 285 A CB -0.644 18.398 19.000 0.070 0.000 0.801 285 A HN 0.452 nan 8.150 nan 0.000 0.452 286 I N -0.497 120.088 120.570 0.026 0.000 2.353 286 I HA -0.211 3.955 4.170 -0.008 0.000 0.248 286 I C 1.870 178.035 176.117 0.079 0.000 1.119 286 I CA 1.289 62.603 61.300 0.023 0.000 1.417 286 I CB -0.301 37.660 38.000 -0.064 0.000 1.078 286 I HN 0.339 nan 8.210 nan 0.000 0.421 287 N N 0.624 119.376 118.700 0.087 0.000 2.409 287 N HA -0.065 4.670 4.740 -0.008 0.000 0.179 287 N C 1.023 176.580 175.510 0.077 0.000 1.032 287 N CA 0.633 53.743 53.050 0.100 0.000 0.898 287 N CB 0.149 38.698 38.487 0.103 0.000 0.971 287 N HN 0.216 nan 8.380 nan 0.000 0.441 288 K N -0.196 120.245 120.400 0.067 0.000 2.410 288 K HA 0.184 4.499 4.320 -0.008 0.000 0.200 288 K C -0.487 176.144 176.600 0.051 0.000 1.023 288 K CA -0.180 56.140 56.287 0.056 0.000 1.149 288 K CB 0.223 32.755 32.500 0.055 0.000 0.859 288 K HN 0.112 nan 8.250 nan 0.000 0.514 289 C N 3.615 122.950 119.300 0.058 0.000 2.555 289 C HA 0.151 4.606 4.460 -0.008 0.000 0.385 289 C C -0.836 174.181 174.990 0.045 0.000 1.296 289 C CA -2.123 56.928 59.018 0.055 0.000 1.757 289 C CB 0.240 28.020 27.740 0.068 0.000 2.445 289 C HN 0.401 nan 8.230 nan 0.000 0.571 290 P HA -0.143 nan 4.420 nan 0.000 0.223 290 P C 0.099 177.410 177.300 0.018 0.000 1.140 290 P CA 1.235 64.350 63.100 0.024 0.000 0.783 290 P CB -0.077 31.637 31.700 0.022 0.000 0.759 291 L N 0.034 121.274 121.223 0.028 0.000 2.371 291 L HA 0.225 4.561 4.340 -0.008 0.000 0.272 291 L C 1.148 178.015 176.870 -0.004 0.000 1.124 291 L CA -1.046 53.805 54.840 0.019 0.000 0.816 291 L CB 0.629 42.714 42.059 0.043 0.000 1.129 291 L HN -0.113 nan 8.230 nan 0.000 0.448 292 L N 3.751 124.948 121.223 -0.044 0.000 2.534 292 L HA 0.016 4.351 4.340 -0.008 0.000 0.271 292 L C -0.209 176.538 176.870 -0.205 0.000 1.178 292 L CA 0.238 55.013 54.840 -0.108 0.000 0.907 292 L CB 0.011 41.996 42.059 -0.124 0.000 1.164 292 L HN 0.605 nan 8.230 nan 0.000 0.482 293 K N 7.169 127.433 120.400 -0.227 0.000 2.419 293 K HA 0.297 4.613 4.320 -0.008 0.000 0.244 293 K C -1.808 174.446 176.600 -0.577 0.000 1.045 293 K CA -1.386 54.659 56.287 -0.404 0.000 1.004 293 K CB 0.939 33.456 32.500 0.029 0.000 1.376 293 K HN 0.428 nan 8.250 nan 0.000 0.460 294 P HA -0.066 nan 4.420 nan 0.000 0.252 294 P C -0.999 175.941 177.300 -0.600 0.000 1.265 294 P CA 0.199 62.830 63.100 -0.781 0.000 0.775 294 P CB 0.082 31.307 31.700 -0.790 0.000 1.128 295 W N -0.796 120.500 121.300 -0.007 0.000 3.032 295 W HA 0.642 5.300 4.660 -0.004 0.000 0.335 295 W C -0.555 175.960 176.519 -0.006 0.000 1.154 295 W CA -1.731 55.604 57.345 -0.017 0.000 1.204 295 W CB 0.996 30.431 29.460 -0.042 0.000 1.416 295 W HN -0.203 nan 8.180 nan 0.000 0.521 296 A N 2.631 125.596 122.820 0.241 0.000 2.540 296 A HA 0.426 4.742 4.320 -0.008 0.000 0.239 296 A C -0.514 177.160 177.584 0.150 0.000 1.061 296 A CA 0.241 52.363 52.037 0.141 0.000 0.758 296 A CB 0.211 19.245 19.000 0.057 0.000 0.991 296 A HN 0.658 nan 8.150 nan 0.000 0.502 297 L N 3.261 124.583 121.223 0.165 0.000 2.433 297 L HA 0.367 4.702 4.340 -0.008 0.000 0.256 297 L C 0.409 177.397 176.870 0.196 0.000 1.063 297 L CA -0.134 54.843 54.840 0.228 0.000 0.922 297 L CB 1.219 43.495 42.059 0.362 0.000 1.238 297 L HN 0.904 nan 8.230 nan 0.000 0.466 298 T N 1.099 115.705 114.554 0.086 0.000 2.678 298 T HA 0.669 5.015 4.350 -0.008 0.000 0.260 298 T C -0.767 173.959 174.700 0.043 0.000 0.932 298 T CA -0.361 61.770 62.100 0.050 0.000 1.043 298 T CB 1.110 69.887 68.868 -0.152 0.000 1.413 298 T HN 0.210 nan 8.240 nan 0.000 0.568 299 F N -0.178 119.624 119.950 -0.246 0.000 2.541 299 F HA 0.834 5.356 4.527 -0.008 0.000 0.331 299 F C 0.106 175.684 175.800 -0.371 0.000 1.057 299 F CA -1.013 56.656 58.000 -0.551 0.000 0.975 299 F CB 1.617 39.891 39.000 -1.210 0.000 1.246 299 F HN 0.391 nan 8.300 nan 0.000 0.484 300 S N 1.507 117.119 115.700 -0.146 0.000 2.680 300 S HA 0.362 4.827 4.470 -0.008 0.000 0.140 300 S C -1.648 173.159 174.600 0.346 0.000 1.357 300 S CA -0.351 57.864 58.200 0.027 0.000 1.201 300 S CB -0.574 62.628 63.200 0.004 0.000 1.547 300 S HN 0.701 nan 8.310 nan 0.000 0.411 301 Y N 0.803 121.283 120.300 0.301 0.000 2.419 301 Y HA 0.579 5.124 4.550 -0.007 0.000 0.328 301 Y C 1.441 177.432 175.900 0.152 0.000 1.162 301 Y CA -0.872 57.352 58.100 0.206 0.000 1.174 301 Y CB 1.900 40.468 38.460 0.179 0.000 1.228 301 Y HN 0.558 nan 8.280 nan 0.000 0.473 302 G N 1.144 110.099 108.800 0.258 0.000 2.534 302 G HA2 0.031 3.986 3.960 -0.008 0.000 0.220 302 G HA3 0.031 3.986 3.960 -0.008 0.000 0.220 302 G C 1.053 176.022 174.900 0.115 0.000 1.699 302 G CA -0.317 44.872 45.100 0.150 0.000 0.769 302 G HN 0.560 nan 8.290 nan 0.000 0.632 303 R N 0.699 121.242 120.500 0.071 0.000 2.189 303 R HA 0.131 4.466 4.340 -0.008 0.000 0.223 303 R C 2.502 178.824 176.300 0.037 0.000 1.092 303 R CA 0.873 57.002 56.100 0.048 0.000 0.989 303 R CB -0.140 30.173 30.300 0.022 0.000 0.876 303 R HN 0.332 nan 8.270 nan 0.000 0.457 304 A N 0.129 122.956 122.820 0.012 0.000 2.239 304 A HA 0.019 4.334 4.320 -0.008 0.000 0.209 304 A C 1.551 179.179 177.584 0.073 0.000 1.171 304 A CA 0.800 52.819 52.037 -0.030 0.000 0.768 304 A CB -0.012 18.826 19.000 -0.269 0.000 0.790 304 A HN 0.224 nan 8.150 nan 0.000 0.478 305 L N -2.821 118.483 121.223 0.135 0.000 2.993 305 L HA 0.141 4.476 4.340 -0.008 0.000 0.264 305 L C 1.902 178.878 176.870 0.177 0.000 1.154 305 L CA 0.266 55.215 54.840 0.181 0.000 0.972 305 L CB 0.198 42.423 42.059 0.276 0.000 1.373 305 L HN 0.311 nan 8.230 nan 0.000 0.564 306 Q N -0.225 119.645 119.800 0.116 0.000 2.316 306 Q HA 0.244 4.579 4.340 -0.008 0.000 0.235 306 Q C 2.197 178.270 176.000 0.121 0.000 0.863 306 Q CA 0.579 56.445 55.803 0.106 0.000 0.939 306 Q CB 0.667 29.476 28.738 0.119 0.000 1.108 306 Q HN 0.394 nan 8.270 nan 0.000 0.522 307 A N 1.718 124.589 122.820 0.085 0.000 1.852 307 A HA -0.300 4.015 4.320 -0.008 0.000 0.217 307 A C 2.271 179.899 177.584 0.073 0.000 1.215 307 A CA 2.505 54.581 52.037 0.065 0.000 0.641 307 A CB -1.103 17.922 19.000 0.042 0.000 0.838 307 A HN 0.442 nan 8.150 nan 0.000 0.450 308 S N 0.015 115.757 115.700 0.071 0.000 2.382 308 S HA 0.051 4.516 4.470 -0.008 0.000 0.228 308 S C 2.097 176.756 174.600 0.098 0.000 1.027 308 S CA 1.497 59.741 58.200 0.072 0.000 0.991 308 S CB -0.801 62.435 63.200 0.061 0.000 0.823 308 S HN 1.078 nan 8.310 nan 0.000 0.469 309 A N 1.767 124.654 122.820 0.112 0.000 1.933 309 A HA 0.093 4.408 4.320 -0.008 0.000 0.218 309 A C 2.269 179.968 177.584 0.191 0.000 1.175 309 A CA 1.462 53.574 52.037 0.125 0.000 0.628 309 A CB -0.805 18.251 19.000 0.093 0.000 0.814 309 A HN 0.577 nan 8.150 nan 0.000 0.444 310 L N -0.696 120.659 121.223 0.219 0.000 2.072 310 L HA -0.096 4.239 4.340 -0.008 0.000 0.205 310 L C 2.480 179.482 176.870 0.220 0.000 1.079 310 L CA 2.106 57.098 54.840 0.253 0.000 0.752 310 L CB -0.266 41.844 42.059 0.086 0.000 0.906 310 L HN 0.441 nan 8.230 nan 0.000 0.436 311 K N 0.070 120.548 120.400 0.130 0.000 2.147 311 K HA -0.109 4.206 4.320 -0.008 0.000 0.205 311 K C 1.407 178.071 176.600 0.107 0.000 1.049 311 K CA 1.152 57.489 56.287 0.084 0.000 0.936 311 K CB -0.085 32.442 32.500 0.045 0.000 0.722 311 K HN 0.412 nan 8.250 nan 0.000 0.446 312 A N -0.321 122.586 122.820 0.145 0.000 2.359 312 A HA 0.020 4.335 4.320 -0.008 0.000 0.240 312 A C 0.972 178.698 177.584 0.237 0.000 1.306 312 A CA -0.288 51.835 52.037 0.145 0.000 0.898 312 A CB -0.515 18.556 19.000 0.118 0.000 0.956 312 A HN 0.675 nan 8.150 nan 0.000 0.497 313 W N -0.896 120.427 121.300 0.037 0.000 3.178 313 W HA 0.350 5.005 4.660 -0.007 0.000 0.241 313 W C 1.419 177.960 176.519 0.037 0.000 1.122 313 W CA 1.174 58.549 57.345 0.050 0.000 1.595 313 W CB -0.064 29.446 29.460 0.084 0.000 0.918 313 W HN 0.619 nan 8.180 nan 0.000 0.700 314 G N 0.923 109.719 108.800 -0.008 0.000 3.181 314 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.322 314 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.322 314 G C 1.045 175.658 174.900 -0.478 0.000 1.246 314 G CA 1.417 46.402 45.100 -0.192 0.000 0.989 314 G HN 1.301 nan 8.290 nan 0.000 0.607 315 G N -1.071 107.353 108.800 -0.627 0.000 4.260 315 G HA2 0.452 4.408 3.960 -0.008 0.000 0.204 315 G HA3 0.452 4.408 3.960 -0.008 0.000 0.204 315 G C -0.115 174.471 174.900 -0.522 0.000 0.952 315 G CA 0.805 45.465 45.100 -0.733 0.000 0.815 315 G HN 0.677 nan 8.290 nan 0.000 0.465 316 K N 1.984 122.140 120.400 -0.405 0.000 2.206 316 K HA 0.394 4.709 4.320 -0.008 0.000 0.264 316 K C 0.567 177.138 176.600 -0.048 0.000 0.967 316 K CA -0.821 55.360 56.287 -0.177 0.000 0.844 316 K CB 1.481 33.923 32.500 -0.097 0.000 1.099 316 K HN 0.086 nan 8.250 nan 0.000 0.441 317 K N 2.567 123.007 120.400 0.066 0.000 2.989 317 K HA -0.025 4.290 4.320 -0.008 0.000 0.264 317 K C -0.408 176.326 176.600 0.222 0.000 1.228 317 K CA 0.528 56.964 56.287 0.248 0.000 1.186 317 K CB 0.299 32.852 32.500 0.088 0.000 1.409 317 K HN 0.573 nan 8.250 nan 0.000 0.271 318 E N 0.410 120.735 120.200 0.209 0.000 2.626 318 E HA 0.069 4.414 4.350 -0.008 0.000 0.194 318 E C 0.343 177.045 176.600 0.171 0.000 0.950 318 E CA 0.026 56.529 56.400 0.171 0.000 1.583 318 E CB -0.093 29.667 29.700 0.099 0.000 1.881 318 E HN 0.280 nan 8.360 nan 0.000 0.979 319 N N 1.365 120.170 118.700 0.175 0.000 2.666 319 N HA -0.095 4.640 4.740 -0.008 0.000 0.194 319 N C 1.548 177.194 175.510 0.225 0.000 1.220 319 N CA 0.302 53.457 53.050 0.175 0.000 0.928 319 N CB -0.040 38.539 38.487 0.154 0.000 0.997 319 N HN 0.210 nan 8.380 nan 0.000 0.447 320 L N 1.925 123.295 121.223 0.244 0.000 2.034 320 L HA -0.301 4.034 4.340 -0.008 0.000 0.217 320 L C 2.324 179.254 176.870 0.100 0.000 1.077 320 L CA 1.870 56.807 54.840 0.162 0.000 0.769 320 L CB -0.366 41.796 42.059 0.172 0.000 0.890 320 L HN 0.270 nan 8.230 nan 0.000 0.435 321 K N -0.996 119.465 120.400 0.102 0.000 2.063 321 K HA -0.163 4.152 4.320 -0.008 0.000 0.208 321 K C 1.938 178.581 176.600 0.072 0.000 1.048 321 K CA 1.567 57.899 56.287 0.075 0.000 0.928 321 K CB -0.765 31.777 32.500 0.070 0.000 0.713 321 K HN 0.351 nan 8.250 nan 0.000 0.442 322 A N 1.985 124.858 122.820 0.089 0.000 1.841 322 A HA 0.020 4.335 4.320 -0.008 0.000 0.214 322 A C 2.621 180.260 177.584 0.091 0.000 1.195 322 A CA 1.773 53.862 52.037 0.086 0.000 0.611 322 A CB -1.120 17.937 19.000 0.096 0.000 0.835 322 A HN 0.464 nan 8.150 nan 0.000 0.443 323 A N -0.754 122.136 122.820 0.116 0.000 1.917 323 A HA -0.284 4.032 4.320 -0.008 0.000 0.219 323 A C 2.153 179.768 177.584 0.052 0.000 1.182 323 A CA 1.921 54.014 52.037 0.094 0.000 0.633 323 A CB -0.717 18.332 19.000 0.081 0.000 0.819 323 A HN 0.675 nan 8.150 nan 0.000 0.448 324 Q N -1.090 118.732 119.800 0.037 0.000 2.084 324 Q HA -0.183 4.152 4.340 -0.008 0.000 0.202 324 Q C 2.072 178.118 176.000 0.077 0.000 0.978 324 Q CA 1.327 57.166 55.803 0.059 0.000 0.844 324 Q CB -0.207 28.554 28.738 0.038 0.000 0.898 324 Q HN 0.620 nan 8.270 nan 0.000 0.426 325 E N 0.637 120.869 120.200 0.053 0.000 2.085 325 E HA -0.190 4.156 4.350 -0.008 0.000 0.194 325 E C 1.907 178.527 176.600 0.033 0.000 0.994 325 E CA 0.953 57.373 56.400 0.033 0.000 0.801 325 E CB 0.065 29.785 29.700 0.033 0.000 0.743 325 E HN 0.336 nan 8.360 nan 0.000 0.453 326 E N -0.003 120.233 120.200 0.060 0.000 2.077 326 E HA -0.189 4.157 4.350 -0.008 0.000 0.193 326 E C 2.011 178.661 176.600 0.083 0.000 0.989 326 E CA 0.745 57.185 56.400 0.065 0.000 0.800 326 E CB -0.658 29.091 29.700 0.081 0.000 0.746 326 E HN 0.486 nan 8.360 nan 0.000 0.452 327 Y N 1.604 121.887 120.300 -0.029 0.000 2.114 327 Y HA -0.254 4.291 4.550 -0.008 0.000 0.284 327 Y C 2.321 178.200 175.900 -0.034 0.000 1.143 327 Y CA 1.390 59.463 58.100 -0.045 0.000 1.135 327 Y CB -0.068 38.338 38.460 -0.089 0.000 0.980 327 Y HN -0.184 nan 8.280 nan 0.000 0.499 328 V N 1.137 120.887 119.914 -0.273 0.000 2.392 328 V HA -0.322 3.793 4.120 -0.008 0.000 0.249 328 V C 2.190 178.165 176.094 -0.199 0.000 1.059 328 V CA 2.252 64.356 62.300 -0.326 0.000 1.051 328 V CB -0.700 31.029 31.823 -0.156 0.000 0.658 328 V HN 0.370 nan 8.190 nan 0.000 0.455 329 K N -0.212 120.127 120.400 -0.101 0.000 2.032 329 K HA -0.167 4.148 4.320 -0.008 0.000 0.209 329 K C 2.468 179.026 176.600 -0.070 0.000 1.048 329 K CA 1.336 57.591 56.287 -0.053 0.000 0.927 329 K CB -0.226 32.268 32.500 -0.009 0.000 0.712 329 K HN 0.272 nan 8.250 nan 0.000 0.441 330 R N 0.272 120.722 120.500 -0.083 0.000 2.090 330 R HA 0.005 4.340 4.340 -0.008 0.000 0.228 330 R C 2.162 178.338 176.300 -0.207 0.000 1.110 330 R CA 1.299 57.338 56.100 -0.102 0.000 0.973 330 R CB -0.964 29.318 30.300 -0.031 0.000 0.869 330 R HN 0.236 nan 8.270 nan 0.000 0.440 331 A N 0.924 123.585 122.820 -0.264 0.000 1.969 331 A HA -0.033 4.282 4.320 -0.008 0.000 0.218 331 A C 2.316 179.773 177.584 -0.211 0.000 1.169 331 A CA 0.919 52.780 52.037 -0.294 0.000 0.635 331 A CB -0.421 18.332 19.000 -0.411 0.000 0.810 331 A HN 0.175 nan 8.150 nan 0.000 0.445 332 L N -0.890 120.237 121.223 -0.159 0.000 2.044 332 L HA -0.114 4.221 4.340 -0.008 0.000 0.205 332 L C 3.108 179.948 176.870 -0.050 0.000 1.075 332 L CA 0.937 55.731 54.840 -0.077 0.000 0.747 332 L CB -0.617 41.411 42.059 -0.051 0.000 0.903 332 L HN 0.397 nan 8.230 nan 0.000 0.435 333 A N 0.819 123.606 122.820 -0.056 0.000 1.892 333 A HA -0.276 4.039 4.320 -0.008 0.000 0.218 333 A C 2.001 179.451 177.584 -0.222 0.000 1.188 333 A CA 2.538 54.571 52.037 -0.006 0.000 0.631 333 A CB -0.936 18.055 19.000 -0.014 0.000 0.822 333 A HN 0.541 nan 8.150 nan 0.000 0.447 334 N N -0.750 117.723 118.700 -0.378 0.000 2.270 334 N HA -0.082 4.653 4.740 -0.008 0.000 0.181 334 N C 1.937 177.298 175.510 -0.248 0.000 1.016 334 N CA 1.017 53.743 53.050 -0.541 0.000 0.870 334 N CB -0.115 37.641 38.487 -1.218 0.000 0.979 334 N HN 0.464 nan 8.380 nan 0.000 0.431 335 S N 0.607 116.248 115.700 -0.098 0.000 2.370 335 S HA -0.027 4.439 4.470 -0.008 0.000 0.226 335 S C 1.736 176.384 174.600 0.081 0.000 1.033 335 S CA 0.875 59.140 58.200 0.107 0.000 1.011 335 S CB -0.195 63.049 63.200 0.073 0.000 0.852 335 S HN 0.237 nan 8.310 nan 0.000 0.457 336 L N 0.765 122.024 121.223 0.061 0.000 2.072 336 L HA -0.011 4.324 4.340 -0.008 0.000 0.205 336 L C 2.976 179.914 176.870 0.113 0.000 1.079 336 L CA 1.127 56.030 54.840 0.104 0.000 0.752 336 L CB -0.851 41.309 42.059 0.168 0.000 0.906 336 L HN 0.423 nan 8.230 nan 0.000 0.436 337 A N 0.180 123.036 122.820 0.061 0.000 1.917 337 A HA -0.290 4.026 4.320 -0.008 0.000 0.219 337 A C 2.147 179.775 177.584 0.074 0.000 1.182 337 A CA 1.763 53.818 52.037 0.030 0.000 0.633 337 A CB -1.272 17.622 19.000 -0.176 0.000 0.819 337 A HN 0.723 nan 8.150 nan 0.000 0.448 338 C N -1.353 118.008 119.300 0.101 0.000 2.428 338 C HA 0.394 4.849 4.460 -0.008 0.000 0.347 338 C C 1.090 176.144 174.990 0.106 0.000 1.345 338 C CA 0.315 59.414 59.018 0.135 0.000 1.586 338 C CB -1.975 25.877 27.740 0.186 0.000 1.638 338 C HN 0.618 nan 8.230 nan 0.000 0.597 339 Q N -0.642 119.214 119.800 0.094 0.000 1.982 339 Q HA 0.234 4.569 4.340 -0.008 0.000 0.208 339 Q C 1.315 177.359 176.000 0.073 0.000 0.751 339 Q CA 0.440 56.289 55.803 0.077 0.000 0.914 339 Q CB 0.813 29.590 28.738 0.066 0.000 1.207 339 Q HN 0.703 nan 8.270 nan 0.000 0.433 340 G N 2.296 111.148 108.800 0.086 0.000 2.137 340 G HA2 -0.279 3.677 3.960 -0.008 0.000 0.237 340 G HA3 -0.279 3.677 3.960 -0.008 0.000 0.237 340 G C 0.260 175.209 174.900 0.082 0.000 1.002 340 G CA 0.363 45.512 45.100 0.083 0.000 0.702 340 G HN 0.181 nan 8.290 nan 0.000 0.515 341 K N -0.504 119.954 120.400 0.097 0.000 2.699 341 K HA 0.281 4.596 4.320 -0.008 0.000 0.210 341 K C -0.292 176.378 176.600 0.116 0.000 1.076 341 K CA -0.575 55.760 56.287 0.081 0.000 1.109 341 K CB 0.654 33.193 32.500 0.064 0.000 0.862 341 K HN 0.353 nan 8.250 nan 0.000 0.470 342 Y N 1.601 121.902 120.300 0.001 0.000 2.385 342 Y HA 0.123 4.667 4.550 -0.009 0.000 0.341 342 Y C -0.285 175.609 175.900 -0.011 0.000 0.965 342 Y CA -0.651 57.444 58.100 -0.009 0.000 1.180 342 Y CB 0.802 39.252 38.460 -0.016 0.000 1.139 342 Y HN -0.053 nan 8.280 nan 0.000 0.502 343 T N 9.432 123.658 114.554 -0.547 0.000 2.751 343 T HA 0.128 4.473 4.350 -0.008 0.000 0.290 343 T C -2.559 171.704 174.700 -0.728 0.000 0.919 343 T CA -1.064 60.765 62.100 -0.452 0.000 1.136 343 T CB 0.043 68.724 68.868 -0.311 0.000 0.875 343 T HN 0.467 nan 8.240 nan 0.000 0.532 344 P HA 0.098 nan 4.420 nan 0.000 0.259 344 P C -0.188 177.015 177.300 -0.161 0.000 1.211 344 P CA -0.025 62.958 63.100 -0.194 0.000 0.810 344 P CB 0.353 32.039 31.700 -0.023 0.000 0.815 345 S N 2.071 117.684 115.700 -0.145 0.000 2.624 345 S HA 0.519 4.984 4.470 -0.008 0.000 0.263 345 S C 1.148 175.747 174.600 -0.002 0.000 1.287 345 S CA -0.134 58.025 58.200 -0.068 0.000 0.990 345 S CB 0.737 63.917 63.200 -0.034 0.000 0.950 345 S HN 0.594 nan 8.310 nan 0.000 0.561 346 G N -0.227 108.572 108.800 -0.001 0.000 2.532 346 G HA2 0.498 4.453 3.960 -0.008 0.000 0.291 346 G HA3 0.498 4.453 3.960 -0.008 0.000 0.291 346 G C -0.284 174.630 174.900 0.023 0.000 1.349 346 G CA -0.257 44.850 45.100 0.013 0.000 1.038 346 G HN 0.639 nan 8.290 nan 0.000 0.518 347 Q N -1.635 118.178 119.800 0.022 0.000 1.989 347 Q HA 0.533 4.868 4.340 -0.008 0.000 0.166 347 Q C 1.309 177.320 176.000 0.018 0.000 0.536 347 Q CA 0.328 56.145 55.803 0.024 0.000 0.651 347 Q CB -0.194 28.560 28.738 0.027 0.000 1.468 347 Q HN 1.388 nan 8.270 nan 0.000 0.350 348 A N -0.063 122.767 122.820 0.016 0.000 2.816 348 A HA -0.015 4.301 4.320 -0.008 0.000 0.270 348 A C 0.512 178.105 177.584 0.015 0.000 1.413 348 A CA 1.160 53.205 52.037 0.013 0.000 0.866 348 A CB -2.135 16.871 19.000 0.010 0.000 1.032 348 A HN 0.672 nan 8.150 nan 0.000 0.642 349 G N -4.334 104.477 108.800 0.018 0.000 2.727 349 G HA2 0.752 4.707 3.960 -0.008 0.000 0.289 349 G HA3 0.752 4.707 3.960 -0.008 0.000 0.289 349 G C 0.692 175.606 174.900 0.024 0.000 1.418 349 G CA 0.642 45.754 45.100 0.020 0.000 0.818 349 G HN 1.484 nan 8.290 nan 0.000 0.486 350 A N -1.075 121.761 122.820 0.026 0.000 1.968 350 A HA 0.524 4.839 4.320 -0.008 0.000 0.217 350 A C 1.977 179.583 177.584 0.036 0.000 1.169 350 A CA 2.289 54.345 52.037 0.032 0.000 0.638 350 A CB -1.023 17.997 19.000 0.032 0.000 0.812 350 A HN 2.801 nan 8.150 nan 0.000 0.446 351 A N -1.685 121.154 122.820 0.033 0.000 5.821 351 A HA 0.247 4.563 4.320 -0.008 0.000 0.282 351 A C 0.515 178.121 177.584 0.037 0.000 2.032 351 A CA 1.092 53.150 52.037 0.035 0.000 0.715 351 A CB -1.561 17.460 19.000 0.035 0.000 1.178 351 A HN 2.397 nan 8.150 nan 0.000 0.370 352 A N -1.504 121.340 122.820 0.040 0.000 2.604 352 A HA 0.701 5.016 4.320 -0.008 0.000 0.285 352 A C -0.406 177.205 177.584 0.045 0.000 1.095 352 A CA 0.941 53.002 52.037 0.041 0.000 0.842 352 A CB 0.782 19.806 19.000 0.040 0.000 1.385 352 A HN 2.171 nan 8.150 nan 0.000 0.404 353 S N 1.655 117.390 115.700 0.058 0.000 2.548 353 S HA 0.698 5.163 4.470 -0.008 0.000 0.276 353 S C -0.177 174.485 174.600 0.102 0.000 1.129 353 S CA -0.457 57.786 58.200 0.071 0.000 0.931 353 S CB 1.330 64.573 63.200 0.072 0.000 1.068 353 S HN 0.867 nan 8.310 nan 0.000 0.480 354 E N 0.652 120.897 120.200 0.076 0.000 3.964 354 E HA -0.197 4.148 4.350 -0.008 0.000 0.215 354 E C -0.229 176.317 176.600 -0.089 0.000 1.473 354 E CA 0.823 57.257 56.400 0.057 0.000 2.344 354 E CB -0.941 28.916 29.700 0.262 0.000 2.114 354 E HN 0.635 nan 8.360 nan 0.000 0.475 355 S N -0.484 115.051 115.700 -0.275 0.000 2.667 355 S HA 0.599 5.064 4.470 -0.008 0.000 0.292 355 S C -0.285 173.815 174.600 -0.833 0.000 1.108 355 S CA -0.548 57.408 58.200 -0.407 0.000 0.992 355 S CB 0.294 63.310 63.200 -0.306 0.000 1.269 355 S HN 0.446 nan 8.310 nan 0.000 0.528 356 L N -0.524 120.331 121.223 -0.613 0.000 2.436 356 L HA 0.709 5.044 4.340 -0.008 0.000 0.265 356 L C -0.685 175.736 176.870 -0.749 0.000 1.168 356 L CA 0.075 54.587 54.840 -0.546 0.000 0.815 356 L CB -0.502 41.467 42.059 -0.150 0.000 1.109 356 L HN 0.563 nan 8.230 nan 0.000 0.462 357 F N -0.716 119.257 119.950 0.039 0.000 3.231 357 F HA 0.511 5.033 4.527 -0.008 0.000 0.338 357 F C 1.385 177.196 175.800 0.018 0.000 1.331 357 F CA -0.917 57.095 58.000 0.020 0.000 1.035 357 F CB 0.239 39.244 39.000 0.008 0.000 1.578 357 F HN 0.275 nan 8.300 nan 0.000 0.500 358 I N 0.649 121.368 120.570 0.249 0.000 2.423 358 I HA -0.127 4.039 4.170 -0.008 0.000 0.254 358 I C 0.751 176.927 176.117 0.098 0.000 1.151 358 I CA 0.927 62.298 61.300 0.118 0.000 1.421 358 I CB -1.187 36.858 38.000 0.075 0.000 1.079 358 I HN 0.426 nan 8.210 nan 0.000 0.431 359 S N 2.373 118.167 115.700 0.156 0.000 2.466 359 S HA 0.067 4.532 4.470 -0.008 0.000 0.286 359 S C 0.259 174.913 174.600 0.090 0.000 1.221 359 S CA -0.423 57.850 58.200 0.122 0.000 1.091 359 S CB 0.682 63.991 63.200 0.181 0.000 0.956 359 S HN 0.296 nan 8.310 nan 0.000 0.501 360 N N 1.777 120.473 118.700 -0.006 0.000 2.364 360 N HA 0.173 4.908 4.740 -0.008 0.000 0.264 360 N C 0.837 176.276 175.510 -0.118 0.000 1.263 360 N CA -0.337 52.619 53.050 -0.157 0.000 0.959 360 N CB 0.538 38.897 38.487 -0.212 0.000 1.204 360 N HN 0.948 nan 8.380 nan 0.000 0.550 361 H N -1.817 117.235 119.070 -0.030 0.000 3.207 361 H HA 0.441 4.992 4.556 -0.008 0.000 0.237 361 H C 0.240 175.525 175.328 -0.071 0.000 0.959 361 H CA 0.383 56.411 56.048 -0.032 0.000 1.091 361 H CB 0.923 30.676 29.762 -0.014 0.000 1.447 361 H HN 0.544 nan 8.280 nan 0.000 0.477 362 A N -0.122 122.519 122.820 -0.298 0.000 2.373 362 A HA 0.326 4.641 4.320 -0.008 0.000 0.190 362 A C -0.769 176.428 177.584 -0.645 0.000 1.544 362 A CA -0.067 51.761 52.037 -0.348 0.000 1.699 362 A CB 0.271 19.201 19.000 -0.117 0.000 1.614 362 A HN 0.158 nan 8.150 nan 0.000 0.667 363 Y N 0.000 120.190 120.300 -0.183 0.000 2.660 363 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 363 Y CA 0.000 58.015 58.100 -0.141 0.000 1.940 363 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758