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 3dfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA 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 IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSXXXXX DATA SEQUENCE XXXXXXXXSN 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 0.000 177.249 177.300 -0.084 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.751 31.700 0.084 0.000 0.726 2 H N -0.880 118.168 119.070 -0.036 0.000 2.489 2 H HA 0.666 5.222 4.556 0.000 0.000 0.343 2 H C -0.359 174.809 175.328 -0.267 0.000 1.086 2 H CA -0.411 55.552 56.048 -0.141 0.000 1.198 2 H CB 1.716 31.391 29.762 -0.146 0.000 1.490 2 H HN 0.240 nan 8.280 nan 0.000 0.504 3 S N 2.644 118.206 115.700 -0.231 0.000 2.528 3 S HA 0.111 4.581 4.470 -0.000 0.000 0.277 3 S C -0.547 173.784 174.600 -0.448 0.000 1.297 3 S CA -0.411 57.629 58.200 -0.267 0.000 1.052 3 S CB 0.047 63.147 63.200 -0.168 0.000 0.917 3 S HN 0.644 nan 8.310 nan 0.000 0.492 4 H N 4.469 123.471 119.070 -0.113 0.000 2.380 4 H HA 0.281 4.837 4.556 0.000 0.000 0.231 4 H C -2.398 172.860 175.328 -0.116 0.000 1.415 4 H CA -1.626 54.367 56.048 -0.091 0.000 1.433 4 H CB 0.095 29.806 29.762 -0.085 0.000 1.544 4 H HN 0.536 nan 8.280 nan 0.000 0.503 5 P HA -0.120 nan 4.420 nan 0.000 0.252 5 P C 0.865 178.147 177.300 -0.030 0.000 1.126 5 P CA 0.344 63.416 63.100 -0.045 0.000 0.777 5 P CB 0.564 32.239 31.700 -0.043 0.000 0.711 6 A N 4.132 126.931 122.820 -0.034 0.000 1.970 6 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 6 A C 0.740 178.308 177.584 -0.027 0.000 1.170 6 A CA 1.037 53.069 52.037 -0.009 0.000 0.645 6 A CB -0.153 18.867 19.000 0.033 0.000 0.816 6 A HN 0.506 nan 8.150 nan 0.000 0.447 7 L N -0.433 120.752 121.223 -0.064 0.000 2.388 7 L HA 0.416 4.756 4.340 -0.000 0.000 0.264 7 L C 0.232 177.034 176.870 -0.114 0.000 0.998 7 L CA -0.817 53.963 54.840 -0.100 0.000 0.817 7 L CB 2.337 44.292 42.059 -0.174 0.000 1.338 7 L HN 0.218 nan 8.230 nan 0.000 0.414 8 T N -2.347 112.149 114.554 -0.097 0.000 2.847 8 T HA 0.345 4.695 4.350 -0.000 0.000 0.279 8 T C -2.097 172.535 174.700 -0.113 0.000 0.984 8 T CA -1.728 60.322 62.100 -0.084 0.000 0.988 8 T CB 1.491 70.326 68.868 -0.055 0.000 1.040 8 T HN 0.300 nan 8.240 nan 0.000 0.528 9 P HA -0.060 nan 4.420 nan 0.000 0.216 9 P C 1.233 178.488 177.300 -0.076 0.000 1.150 9 P CA 1.001 64.049 63.100 -0.088 0.000 0.837 9 P CB 0.049 31.717 31.700 -0.054 0.000 0.786 10 E N -0.464 119.703 120.200 -0.055 0.000 2.077 10 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 10 E C 2.141 178.717 176.600 -0.040 0.000 0.989 10 E CA 1.233 57.611 56.400 -0.037 0.000 0.800 10 E CB -0.880 28.804 29.700 -0.026 0.000 0.746 10 E HN 0.382 nan 8.360 nan 0.000 0.452 11 Q N 0.282 120.046 119.800 -0.060 0.000 2.119 11 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 11 Q C 1.987 177.938 176.000 -0.082 0.000 0.972 11 Q CA 1.133 56.901 55.803 -0.057 0.000 0.847 11 Q CB -0.055 28.643 28.738 -0.066 0.000 0.903 11 Q HN 0.184 nan 8.270 nan 0.000 0.433 12 K N 0.791 121.079 120.400 -0.186 0.000 2.025 12 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 12 K C 2.069 178.683 176.600 0.024 0.000 1.049 12 K CA 1.004 57.099 56.287 -0.320 0.000 0.933 12 K CB -0.069 32.051 32.500 -0.633 0.000 0.714 12 K HN 0.021 nan 8.250 nan 0.000 0.438 13 K N 1.613 122.017 120.400 0.007 0.000 2.063 13 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 13 K C 2.120 178.759 176.600 0.065 0.000 1.048 13 K CA 1.781 58.097 56.287 0.049 0.000 0.928 13 K CB 0.020 32.527 32.500 0.011 0.000 0.713 13 K HN 0.153 nan 8.250 nan 0.000 0.442 14 E N 0.580 120.808 120.200 0.047 0.000 2.058 14 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 14 E C 2.079 178.732 176.600 0.088 0.000 0.997 14 E CA 1.393 57.826 56.400 0.054 0.000 0.801 14 E CB -0.107 29.615 29.700 0.037 0.000 0.746 14 E HN 0.335 nan 8.360 nan 0.000 0.450 15 L N 0.372 121.669 121.223 0.123 0.000 2.017 15 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 15 L C 2.854 179.832 176.870 0.179 0.000 1.073 15 L CA 1.261 56.198 54.840 0.161 0.000 0.745 15 L CB -0.557 41.640 42.059 0.231 0.000 0.894 15 L HN 0.183 nan 8.230 nan 0.000 0.432 16 S N -0.332 115.520 115.700 0.253 0.000 2.368 16 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 16 S C 1.660 176.408 174.600 0.246 0.000 1.030 16 S CA 1.625 59.975 58.200 0.249 0.000 0.999 16 S CB -0.235 63.119 63.200 0.256 0.000 0.844 16 S HN 0.390 nan 8.310 nan 0.000 0.459 17 D N 1.242 121.720 120.400 0.129 0.000 2.097 17 D HA -0.050 4.590 4.640 -0.000 0.000 0.195 17 D C 1.912 178.268 176.300 0.093 0.000 0.989 17 D CA 1.206 55.254 54.000 0.080 0.000 0.827 17 D CB -0.449 40.374 40.800 0.038 0.000 0.966 17 D HN 0.463 nan 8.370 nan 0.000 0.456 18 I N 1.200 121.817 120.570 0.079 0.000 2.179 18 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 18 I C 2.508 178.628 176.117 0.004 0.000 1.088 18 I CA 1.128 62.457 61.300 0.049 0.000 1.357 18 I CB -0.268 37.773 38.000 0.067 0.000 1.051 18 I HN -0.073 nan 8.210 nan 0.000 0.409 19 A N 0.240 123.066 122.820 0.011 0.000 1.908 19 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 19 A C 2.071 179.574 177.584 -0.135 0.000 1.181 19 A CA 1.999 53.980 52.037 -0.092 0.000 0.627 19 A CB -1.078 17.862 19.000 -0.100 0.000 0.818 19 A HN 0.447 nan 8.150 nan 0.000 0.445 20 H N -0.792 118.235 119.070 -0.071 0.000 2.389 20 H HA 0.011 4.566 4.556 -0.000 0.000 0.299 20 H C 2.320 177.602 175.328 -0.077 0.000 1.081 20 H CA 1.581 57.589 56.048 -0.067 0.000 1.345 20 H CB -0.038 29.700 29.762 -0.040 0.000 1.393 20 H HN 0.415 nan 8.280 nan 0.000 0.520 21 R N 0.036 120.561 120.500 0.041 0.000 2.081 21 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 21 R C 2.125 178.375 176.300 -0.083 0.000 1.131 21 R CA 1.436 57.529 56.100 -0.012 0.000 0.960 21 R CB -0.243 30.054 30.300 -0.005 0.000 0.856 21 R HN 0.344 nan 8.270 nan 0.000 0.436 22 I N 0.702 121.180 120.570 -0.154 0.000 2.286 22 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 22 I C 1.729 177.692 176.117 -0.258 0.000 1.115 22 I CA 1.078 62.222 61.300 -0.260 0.000 1.392 22 I CB -0.013 37.715 38.000 -0.452 0.000 1.065 22 I HN 0.040 nan 8.210 nan 0.000 0.418 23 V N -1.492 118.288 119.914 -0.223 0.000 3.099 23 V HA 0.545 4.665 4.120 -0.000 0.000 0.356 23 V C 0.844 176.860 176.094 -0.131 0.000 1.364 23 V CA -0.783 61.390 62.300 -0.211 0.000 1.229 23 V CB -1.038 30.650 31.823 -0.225 0.000 1.227 23 V HN 0.150 nan 8.190 nan 0.000 0.493 24 A N 1.482 124.246 122.820 -0.094 0.000 2.507 24 A HA 0.482 4.802 4.320 -0.000 0.000 0.235 24 A C -1.965 175.593 177.584 -0.043 0.000 1.070 24 A CA -0.758 51.254 52.037 -0.042 0.000 0.768 24 A CB -0.667 18.317 19.000 -0.027 0.000 1.011 24 A HN 0.499 nan 8.150 nan 0.000 0.502 25 P HA 0.139 nan 4.420 nan 0.000 0.259 25 P C 1.039 178.338 177.300 -0.002 0.000 1.163 25 P CA 2.216 65.312 63.100 -0.005 0.000 0.760 25 P CB 0.263 31.966 31.700 0.004 0.000 0.762 26 G N 2.137 110.944 108.800 0.012 0.000 2.179 26 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 26 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 26 G C 0.057 174.980 174.900 0.037 0.000 0.977 26 G CA -0.054 45.067 45.100 0.036 0.000 0.641 26 G HN 0.537 nan 8.290 nan 0.000 0.533 27 K N 0.231 120.608 120.400 -0.038 0.000 2.118 27 K HA 0.664 4.984 4.320 -0.000 0.000 0.254 27 K C 0.505 176.875 176.600 -0.384 0.000 0.961 27 K CA -0.134 56.081 56.287 -0.120 0.000 0.876 27 K CB 1.985 34.411 32.500 -0.123 0.000 1.077 27 K HN 0.367 nan 8.250 nan 0.000 0.440 28 G N 1.051 109.427 108.800 -0.705 0.000 2.921 28 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 28 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 28 G C -1.267 173.084 174.900 -0.916 0.000 1.370 28 G CA -0.796 43.326 45.100 -1.630 0.000 0.847 28 G HN 0.445 nan 8.290 nan 0.000 0.532 29 I N 0.346 120.433 120.570 -0.804 0.000 2.474 29 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 29 I C -0.931 175.230 176.117 0.075 0.000 1.005 29 I CA -0.783 60.385 61.300 -0.219 0.000 1.113 29 I CB 2.143 40.056 38.000 -0.146 0.000 1.289 29 I HN 0.297 nan 8.210 nan 0.000 0.436 30 L N 6.898 128.211 121.223 0.151 0.000 2.261 30 L HA 0.608 4.947 4.340 -0.000 0.000 0.289 30 L C 0.097 177.047 176.870 0.132 0.000 1.059 30 L CA -0.054 54.906 54.840 0.200 0.000 0.816 30 L CB 0.867 43.026 42.059 0.167 0.000 1.191 30 L HN 0.668 nan 8.230 nan 0.000 0.431 31 A N 4.956 127.867 122.820 0.152 0.000 2.506 31 A HA 0.692 5.012 4.320 -0.000 0.000 0.320 31 A C 0.575 178.198 177.584 0.066 0.000 1.424 31 A CA 0.134 52.242 52.037 0.117 0.000 1.044 31 A CB -0.003 19.086 19.000 0.148 0.000 1.140 31 A HN 1.098 nan 8.150 nan 0.000 0.538 32 A N 2.325 125.154 122.820 0.015 0.000 2.701 32 A HA 0.420 4.740 4.320 -0.000 0.000 0.297 32 A C 1.035 178.621 177.584 0.003 0.000 1.197 32 A CA 0.410 52.431 52.037 -0.026 0.000 0.963 32 A CB -0.454 18.465 19.000 -0.134 0.000 1.175 32 A HN 1.300 nan 8.150 nan 0.000 0.531 33 S N -0.252 115.472 115.700 0.040 0.000 2.582 33 S HA 0.252 4.722 4.470 -0.000 0.000 0.249 33 S C -0.267 174.379 174.600 0.077 0.000 1.072 33 S CA -0.438 57.822 58.200 0.100 0.000 1.115 33 S CB -0.447 62.809 63.200 0.093 0.000 0.790 33 S HN 0.452 nan 8.310 nan 0.000 0.459 34 E N 2.686 122.880 120.200 -0.011 0.000 2.373 34 E HA 0.339 4.689 4.350 -0.000 0.000 0.267 34 E C 0.580 176.939 176.600 -0.401 0.000 1.032 34 E CA -0.102 56.226 56.400 -0.119 0.000 0.889 34 E CB 0.736 30.398 29.700 -0.063 0.000 0.984 34 E HN 0.553 nan 8.360 nan 0.000 0.425 35 S N 1.332 116.677 115.700 -0.591 0.000 2.661 35 S HA 0.135 4.605 4.470 -0.000 0.000 0.265 35 S C 1.049 175.309 174.600 -0.566 0.000 1.225 35 S CA -0.478 57.037 58.200 -1.141 0.000 0.986 35 S CB 1.056 63.806 63.200 -0.751 0.000 1.008 35 S HN 0.477 nan 8.310 nan 0.000 0.565 36 T N 1.065 115.348 114.554 -0.451 0.000 2.720 36 T HA -0.017 4.332 4.350 -0.000 0.000 0.268 36 T C 1.965 176.588 174.700 -0.129 0.000 1.037 36 T CA 1.807 63.801 62.100 -0.177 0.000 1.144 36 T CB -1.156 67.672 68.868 -0.067 0.000 0.864 36 T HN 0.846 nan 8.240 nan 0.000 0.444 37 G N 1.125 109.845 108.800 -0.132 0.000 2.403 37 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 37 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 37 G C 1.855 176.701 174.900 -0.089 0.000 1.154 37 G CA 1.109 46.157 45.100 -0.087 0.000 0.784 37 G HN 0.628 nan 8.290 nan 0.000 0.538 38 S N -0.313 115.314 115.700 -0.122 0.000 2.489 38 S HA 0.161 4.631 4.470 -0.000 0.000 0.228 38 S C 2.075 176.629 174.600 -0.077 0.000 0.995 38 S CA 0.493 58.636 58.200 -0.094 0.000 0.934 38 S CB -0.004 63.133 63.200 -0.105 0.000 0.771 38 S HN 0.319 nan 8.310 nan 0.000 0.522 39 I N 0.532 121.049 120.570 -0.089 0.000 3.783 39 I HA 0.282 4.452 4.170 -0.000 0.000 0.310 39 I C 2.310 178.397 176.117 -0.049 0.000 1.274 39 I CA 0.436 61.701 61.300 -0.058 0.000 1.294 39 I CB -0.195 37.777 38.000 -0.047 0.000 1.051 39 I HN 0.350 nan 8.210 nan 0.000 0.435 40 A N 1.227 124.016 122.820 -0.051 0.000 1.892 40 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 40 A C 2.323 179.882 177.584 -0.042 0.000 1.188 40 A CA 2.206 54.219 52.037 -0.041 0.000 0.631 40 A CB -0.598 18.378 19.000 -0.039 0.000 0.822 40 A HN 0.434 nan 8.150 nan 0.000 0.447 41 K N -0.694 119.681 120.400 -0.042 0.000 2.063 41 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 41 K C 2.326 178.899 176.600 -0.045 0.000 1.048 41 K CA 1.709 57.972 56.287 -0.040 0.000 0.928 41 K CB -0.171 32.309 32.500 -0.035 0.000 0.713 41 K HN 0.450 nan 8.250 nan 0.000 0.442 42 R N 0.206 120.677 120.500 -0.048 0.000 2.092 42 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 42 R C 2.343 178.596 176.300 -0.079 0.000 1.119 42 R CA 1.184 57.249 56.100 -0.058 0.000 0.970 42 R CB -0.174 30.093 30.300 -0.056 0.000 0.864 42 R HN 0.221 nan 8.270 nan 0.000 0.440 43 L N 0.198 121.375 121.223 -0.077 0.000 2.141 43 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 43 L C 2.511 179.322 176.870 -0.097 0.000 1.094 43 L CA 0.912 55.698 54.840 -0.090 0.000 0.763 43 L CB -0.255 41.774 42.059 -0.051 0.000 0.908 43 L HN 0.163 nan 8.230 nan 0.000 0.437 44 Q N 0.467 120.223 119.800 -0.073 0.000 2.119 44 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 44 Q C 2.327 178.284 176.000 -0.072 0.000 0.972 44 Q CA 1.946 57.708 55.803 -0.067 0.000 0.847 44 Q CB -0.202 28.506 28.738 -0.051 0.000 0.903 44 Q HN 0.505 nan 8.270 nan 0.000 0.433 45 S N -0.044 115.615 115.700 -0.068 0.000 2.469 45 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 45 S C 1.477 176.030 174.600 -0.078 0.000 0.998 45 S CA 1.092 59.254 58.200 -0.063 0.000 0.957 45 S CB -0.697 62.472 63.200 -0.052 0.000 0.764 45 S HN 0.614 nan 8.310 nan 0.000 0.514 46 I N -3.067 117.437 120.570 -0.110 0.000 3.856 46 I HA 0.588 4.758 4.170 -0.000 0.000 0.330 46 I C 0.917 176.930 176.117 -0.173 0.000 1.546 46 I CA -0.289 60.923 61.300 -0.147 0.000 1.132 46 I CB -0.380 37.500 38.000 -0.200 0.000 1.157 46 I HN 0.198 nan 8.210 nan 0.000 0.440 47 G N 2.155 110.877 108.800 -0.131 0.000 2.395 47 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.300 47 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.300 47 G C -0.038 174.770 174.900 -0.153 0.000 0.998 47 G CA 0.791 45.818 45.100 -0.122 0.000 1.046 47 G HN 0.522 nan 8.290 nan 0.000 0.513 48 T N -0.197 114.256 114.554 -0.168 0.000 2.812 48 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 48 T C 0.169 174.810 174.700 -0.098 0.000 0.990 48 T CA -0.523 61.467 62.100 -0.184 0.000 0.960 48 T CB 1.946 70.623 68.868 -0.319 0.000 0.948 48 T HN 0.466 nan 8.240 nan 0.000 0.438 49 E N 2.731 122.891 120.200 -0.067 0.000 2.465 49 E HA -0.045 4.305 4.350 -0.000 0.000 0.260 49 E C 0.223 176.825 176.600 0.003 0.000 0.980 49 E CA -0.227 56.156 56.400 -0.028 0.000 0.927 49 E CB 0.378 30.067 29.700 -0.018 0.000 0.934 49 E HN 0.370 nan 8.360 nan 0.000 0.459 50 N N 3.884 122.588 118.700 0.006 0.000 2.895 50 N HA 0.013 4.753 4.740 -0.000 0.000 0.277 50 N C -1.262 174.275 175.510 0.045 0.000 1.185 50 N CA 0.009 53.075 53.050 0.027 0.000 1.106 50 N CB -0.102 38.390 38.487 0.007 0.000 1.422 50 N HN 0.481 nan 8.380 nan 0.000 0.521 51 T N -2.003 112.592 114.554 0.070 0.000 2.950 51 T HA 0.274 4.624 4.350 -0.000 0.000 0.288 51 T C 1.056 175.823 174.700 0.112 0.000 1.035 51 T CA -0.785 61.362 62.100 0.078 0.000 1.028 51 T CB 1.878 70.788 68.868 0.070 0.000 1.109 51 T HN 0.313 nan 8.240 nan 0.000 0.514 52 E N -0.018 120.249 120.200 0.112 0.000 2.110 52 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 52 E C 1.732 178.431 176.600 0.166 0.000 0.988 52 E CA 1.309 57.792 56.400 0.139 0.000 0.804 52 E CB 0.001 29.778 29.700 0.128 0.000 0.745 52 E HN 0.748 nan 8.360 nan 0.000 0.458 53 E N 1.037 121.328 120.200 0.151 0.000 2.047 53 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 53 E C 1.703 178.453 176.600 0.250 0.000 0.987 53 E CA 1.561 58.067 56.400 0.176 0.000 0.799 53 E CB -0.256 29.520 29.700 0.128 0.000 0.752 53 E HN 0.241 nan 8.360 nan 0.000 0.449 54 N N 0.315 119.163 118.700 0.246 0.000 2.244 54 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 54 N C 1.770 177.533 175.510 0.422 0.000 1.016 54 N CA 0.855 54.131 53.050 0.377 0.000 0.866 54 N CB -0.166 38.505 38.487 0.307 0.000 0.980 54 N HN 0.203 nan 8.380 nan 0.000 0.430 55 R N 0.644 121.320 120.500 0.293 0.000 2.073 55 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 55 R C 2.260 178.700 176.300 0.233 0.000 1.120 55 R CA 0.609 56.864 56.100 0.259 0.000 0.967 55 R CB -0.142 30.273 30.300 0.193 0.000 0.862 55 R HN 0.198 nan 8.270 nan 0.000 0.436 56 R N 0.200 120.855 120.500 0.259 0.000 2.073 56 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 56 R C 2.081 178.527 176.300 0.242 0.000 1.134 56 R CA 1.469 57.749 56.100 0.300 0.000 0.952 56 R CB -0.306 30.178 30.300 0.307 0.000 0.850 56 R HN 0.128 nan 8.270 nan 0.000 0.433 57 F N 0.405 120.426 119.950 0.117 0.000 2.134 57 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 57 F C 2.071 177.743 175.800 -0.212 0.000 1.097 57 F CA 1.621 59.635 58.000 0.024 0.000 1.264 57 F CB -0.560 38.509 39.000 0.115 0.000 1.001 57 F HN 0.092 nan 8.300 nan 0.000 0.479 58 Y N 1.005 121.094 120.300 -0.353 0.000 2.145 58 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 58 Y C 2.443 178.006 175.900 -0.562 0.000 1.145 58 Y CA 1.760 59.410 58.100 -0.749 0.000 1.148 58 Y CB -0.639 37.500 38.460 -0.535 0.000 0.981 58 Y HN -0.118 nan 8.280 nan 0.000 0.507 59 R N 0.464 120.642 120.500 -0.537 0.000 2.096 59 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 59 R C 2.447 178.254 176.300 -0.821 0.000 1.127 59 R CA 1.662 57.339 56.100 -0.706 0.000 0.968 59 R CB -0.842 29.133 30.300 -0.540 0.000 0.861 59 R HN 0.575 nan 8.270 nan 0.000 0.440 60 Q N 0.256 119.667 119.800 -0.647 0.000 2.084 60 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 60 Q C 2.008 177.690 176.000 -0.530 0.000 0.978 60 Q CA 1.539 57.059 55.803 -0.472 0.000 0.844 60 Q CB -0.182 28.466 28.738 -0.149 0.000 0.898 60 Q HN 0.416 nan 8.270 nan 0.000 0.426 61 L N 0.264 121.054 121.223 -0.722 0.000 2.042 61 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 61 L C 2.103 178.662 176.870 -0.518 0.000 1.076 61 L CA 1.266 55.709 54.840 -0.662 0.000 0.749 61 L CB -0.136 41.431 42.059 -0.820 0.000 0.893 61 L HN 0.325 nan 8.230 nan 0.000 0.432 62 L N -0.801 120.010 121.223 -0.686 0.000 2.044 62 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 62 L C 2.488 179.090 176.870 -0.447 0.000 1.075 62 L CA 0.972 55.382 54.840 -0.717 0.000 0.747 62 L CB -0.498 40.979 42.059 -0.971 0.000 0.903 62 L HN 0.274 nan 8.230 nan 0.000 0.435 63 L N -0.295 120.660 121.223 -0.447 0.000 2.191 63 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 63 L C 2.170 178.956 176.870 -0.140 0.000 1.103 63 L CA 1.602 56.270 54.840 -0.285 0.000 0.769 63 L CB -0.854 40.965 42.059 -0.400 0.000 0.908 63 L HN 0.451 nan 8.230 nan 0.000 0.438 64 T N -2.885 111.578 114.554 -0.152 0.000 3.206 64 T HA 0.463 4.813 4.350 -0.000 0.000 0.253 64 T C 0.702 175.378 174.700 -0.041 0.000 1.042 64 T CA -0.084 61.972 62.100 -0.073 0.000 0.931 64 T CB -0.068 68.757 68.868 -0.072 0.000 1.029 64 T HN 0.173 nan 8.240 nan 0.000 0.564 65 A N 2.539 125.356 122.820 -0.004 0.000 2.507 65 A HA 0.400 4.720 4.320 -0.000 0.000 0.235 65 A C 0.564 178.163 177.584 0.027 0.000 1.070 65 A CA -0.292 51.777 52.037 0.053 0.000 0.768 65 A CB -0.325 18.805 19.000 0.216 0.000 1.011 65 A HN 0.793 nan 8.150 nan 0.000 0.502 66 D N 0.459 120.866 120.400 0.012 0.000 2.364 66 D HA 0.019 4.659 4.640 -0.000 0.000 0.236 66 D C 0.094 176.391 176.300 -0.004 0.000 1.221 66 D CA 0.100 54.101 54.000 0.002 0.000 0.891 66 D CB 0.372 41.171 40.800 -0.001 0.000 1.190 66 D HN 0.426 nan 8.370 nan 0.000 0.449 67 D N -0.259 120.139 120.400 -0.003 0.000 2.357 67 D HA -0.144 4.496 4.640 -0.000 0.000 0.216 67 D C 1.699 177.991 176.300 -0.014 0.000 0.973 67 D CA 0.663 54.661 54.000 -0.005 0.000 0.912 67 D CB -0.107 40.692 40.800 -0.001 0.000 0.900 67 D HN 0.429 nan 8.370 nan 0.000 0.501 68 R N 0.066 120.551 120.500 -0.024 0.000 2.148 68 R HA -0.076 4.264 4.340 -0.000 0.000 0.227 68 R C 2.229 178.498 176.300 -0.053 0.000 1.103 68 R CA 0.813 56.892 56.100 -0.036 0.000 0.983 68 R CB -0.055 30.219 30.300 -0.044 0.000 0.874 68 R HN 0.249 nan 8.270 nan 0.000 0.451 69 V N -1.396 118.478 119.914 -0.066 0.000 3.041 69 V HA -0.045 4.075 4.120 -0.000 0.000 0.260 69 V C 1.216 177.295 176.094 -0.024 0.000 1.105 69 V CA 1.130 63.380 62.300 -0.083 0.000 1.125 69 V CB -0.351 31.400 31.823 -0.121 0.000 0.730 69 V HN 0.090 nan 8.190 nan 0.000 0.479 70 N N 2.510 121.204 118.700 -0.010 0.000 2.036 70 N HA -0.093 4.647 4.740 -0.000 0.000 0.195 70 N C -0.337 175.174 175.510 0.002 0.000 1.037 70 N CA 2.495 55.546 53.050 0.002 0.000 0.855 70 N CB -1.719 36.768 38.487 0.001 0.000 1.033 70 N HN 0.523 nan 8.380 nan 0.000 0.423 71 P HA 0.151 nan 4.420 nan 0.000 0.245 71 P C 0.403 177.710 177.300 0.012 0.000 1.212 71 P CA 0.676 63.777 63.100 0.002 0.000 0.774 71 P CB 0.051 31.751 31.700 0.001 0.000 0.999 72 C N -0.648 118.665 119.300 0.020 0.000 2.558 72 C HA 0.243 4.702 4.460 -0.000 0.000 0.288 72 C C 1.171 176.222 174.990 0.102 0.000 1.338 72 C CA -0.104 58.957 59.018 0.072 0.000 1.760 72 C CB -0.320 27.445 27.740 0.042 0.000 2.159 72 C HN 0.085 nan 8.230 nan 0.000 0.518 73 I N 2.224 122.826 120.570 0.053 0.000 2.306 73 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 73 I C 1.305 177.409 176.117 -0.020 0.000 1.036 73 I CA 0.208 61.532 61.300 0.039 0.000 1.221 73 I CB 0.240 38.294 38.000 0.090 0.000 1.385 73 I HN 0.273 nan 8.210 nan 0.000 0.472 74 G N 4.650 113.392 108.800 -0.096 0.000 2.662 74 G HA2 0.340 4.300 3.960 -0.000 0.000 0.212 74 G HA3 0.340 4.300 3.960 -0.000 0.000 0.212 74 G C 0.608 175.452 174.900 -0.093 0.000 1.141 74 G CA 0.283 45.318 45.100 -0.108 0.000 0.797 74 G HN 0.714 nan 8.290 nan 0.000 0.531 75 G N -1.348 107.406 108.800 -0.077 0.000 2.704 75 G HA2 0.488 4.448 3.960 -0.000 0.000 0.293 75 G HA3 0.488 4.448 3.960 -0.000 0.000 0.293 75 G C -2.100 172.894 174.900 0.157 0.000 1.421 75 G CA -0.390 44.739 45.100 0.049 0.000 0.870 75 G HN 0.346 nan 8.290 nan 0.000 0.492 76 V N 1.724 121.796 119.914 0.263 0.000 2.524 76 V HA 0.394 4.514 4.120 -0.000 0.000 0.297 76 V C -0.206 175.929 176.094 0.069 0.000 1.035 76 V CA -0.551 61.829 62.300 0.133 0.000 0.867 76 V CB 1.489 33.325 31.823 0.023 0.000 1.004 76 V HN 0.680 nan 8.190 nan 0.000 0.426 77 I N 5.900 126.504 120.570 0.057 0.000 2.371 77 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 77 I C -0.333 175.726 176.117 -0.096 0.000 1.028 77 I CA -0.112 61.135 61.300 -0.087 0.000 1.345 77 I CB 0.874 38.885 38.000 0.018 0.000 1.407 77 I HN 0.351 nan 8.210 nan 0.000 0.501 78 L N 5.545 126.671 121.223 -0.163 0.000 2.322 78 L HA 0.521 4.861 4.340 -0.000 0.000 0.269 78 L C -0.427 176.417 176.870 -0.043 0.000 1.012 78 L CA -0.802 53.977 54.840 -0.102 0.000 0.815 78 L CB 1.961 43.930 42.059 -0.151 0.000 1.295 78 L HN 0.398 nan 8.230 nan 0.000 0.438 79 F N -0.213 119.684 119.950 -0.089 0.000 2.371 79 F HA 0.221 4.748 4.527 -0.000 0.000 0.329 79 F C 1.471 177.275 175.800 0.006 0.000 1.107 79 F CA -0.025 57.959 58.000 -0.028 0.000 1.137 79 F CB 0.822 39.835 39.000 0.021 0.000 1.214 79 F HN 0.536 nan 8.300 nan 0.000 0.536 80 H N 1.762 120.266 119.070 -0.943 0.000 2.292 80 H HA -0.250 4.305 4.556 -0.000 0.000 0.292 80 H C 2.161 177.415 175.328 -0.124 0.000 1.100 80 H CA 2.646 58.391 56.048 -0.505 0.000 1.238 80 H CB -0.103 29.337 29.762 -0.536 0.000 1.355 80 H HN 0.838 nan 8.280 nan 0.000 0.484 81 E N -0.974 119.284 120.200 0.098 0.000 2.086 81 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 81 E C 1.944 178.700 176.600 0.261 0.000 1.012 81 E CA 2.115 58.715 56.400 0.334 0.000 0.812 81 E CB -0.093 29.898 29.700 0.485 0.000 0.743 81 E HN 0.627 nan 8.360 nan 0.000 0.453 82 T N 1.398 116.092 114.554 0.233 0.000 2.867 82 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 82 T C 1.754 176.531 174.700 0.129 0.000 1.057 82 T CA 0.917 63.152 62.100 0.225 0.000 1.136 82 T CB -0.235 68.719 68.868 0.142 0.000 0.874 82 T HN 0.135 nan 8.240 nan 0.000 0.466 83 L N 0.377 121.526 121.223 -0.123 0.000 2.187 83 L HA -0.039 4.301 4.340 -0.000 0.000 0.213 83 L C 1.037 177.583 176.870 -0.540 0.000 1.100 83 L CA 1.620 56.220 54.840 -0.399 0.000 0.765 83 L CB -0.549 41.083 42.059 -0.712 0.000 0.904 83 L HN 0.292 nan 8.230 nan 0.000 0.437 84 Y N -1.156 119.123 120.300 -0.034 0.000 2.555 84 Y HA 0.350 4.900 4.550 -0.000 0.000 0.259 84 Y C 0.820 176.691 175.900 -0.049 0.000 1.179 84 Y CA -0.632 57.444 58.100 -0.041 0.000 1.230 84 Y CB -0.143 38.290 38.460 -0.045 0.000 1.146 84 Y HN 0.240 nan 8.280 nan 0.000 0.526 85 Q N 0.555 120.371 119.800 0.027 0.000 2.193 85 Q HA 0.498 4.838 4.340 -0.000 0.000 0.246 85 Q C -0.545 175.073 176.000 -0.636 0.000 0.959 85 Q CA -0.810 54.898 55.803 -0.159 0.000 0.904 85 Q CB 1.798 30.551 28.738 0.025 0.000 1.238 85 Q HN 0.142 nan 8.270 nan 0.000 0.469 86 K N -0.104 119.862 120.400 -0.723 0.000 2.395 86 K HA 0.679 4.999 4.320 -0.000 0.000 0.247 86 K C -0.999 175.103 176.600 -0.830 0.000 0.973 86 K CA -0.763 55.060 56.287 -0.773 0.000 0.828 86 K CB 1.853 34.161 32.500 -0.320 0.000 1.272 86 K HN 0.631 nan 8.250 nan 0.000 0.439 87 A N 0.675 123.176 122.820 -0.531 0.000 2.280 87 A HA 0.091 4.411 4.320 -0.000 0.000 0.268 87 A C 0.434 177.983 177.584 -0.059 0.000 1.111 87 A CA -0.145 51.822 52.037 -0.116 0.000 0.814 87 A CB 0.036 19.076 19.000 0.065 0.000 1.093 87 A HN 0.840 nan 8.150 nan 0.000 0.498 88 D N 0.293 120.710 120.400 0.029 0.000 2.182 88 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 88 D C 0.978 177.287 176.300 0.016 0.000 0.986 88 D CA 1.853 55.877 54.000 0.040 0.000 0.847 88 D CB -0.243 40.606 40.800 0.082 0.000 0.942 88 D HN 0.740 nan 8.370 nan 0.000 0.467 89 D N -0.731 119.675 120.400 0.010 0.000 2.363 89 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 89 D C 1.564 177.857 176.300 -0.013 0.000 1.020 89 D CA 0.922 54.924 54.000 0.005 0.000 0.892 89 D CB -0.148 40.658 40.800 0.011 0.000 0.900 89 D HN 0.272 nan 8.370 nan 0.000 0.531 90 G N 0.159 108.937 108.800 -0.036 0.000 2.195 90 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 90 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 90 G C 0.276 175.134 174.900 -0.069 0.000 0.984 90 G CA -0.150 44.919 45.100 -0.051 0.000 0.633 90 G HN 0.448 nan 8.290 nan 0.000 0.525 91 R N 1.384 121.846 120.500 -0.062 0.000 2.401 91 R HA 0.372 4.712 4.340 -0.000 0.000 0.299 91 R C -2.436 173.795 176.300 -0.115 0.000 1.064 91 R CA -1.453 54.614 56.100 -0.056 0.000 1.000 91 R CB 0.453 30.744 30.300 -0.014 0.000 0.973 91 R HN 0.150 nan 8.270 nan 0.000 0.438 92 P HA -0.068 nan 4.420 nan 0.000 0.266 92 P C 0.192 177.455 177.300 -0.061 0.000 1.195 92 P CA 0.095 63.111 63.100 -0.139 0.000 0.768 92 P CB 0.351 32.010 31.700 -0.069 0.000 0.838 93 F N 3.808 123.721 119.950 -0.063 0.000 2.120 93 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 93 F C -0.483 175.264 175.800 -0.087 0.000 1.095 93 F CA 1.626 59.577 58.000 -0.080 0.000 1.249 93 F CB -2.702 36.240 39.000 -0.096 0.000 0.995 93 F HN 0.434 nan 8.300 nan 0.000 0.480 94 P HA -0.215 nan 4.420 nan 0.000 0.216 94 P C 1.727 179.037 177.300 0.017 0.000 1.150 94 P CA 1.712 64.813 63.100 0.003 0.000 0.837 94 P CB -0.166 31.499 31.700 -0.059 0.000 0.786 95 Q N -0.274 119.538 119.800 0.020 0.000 2.079 95 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 95 Q C 1.869 177.889 176.000 0.032 0.000 0.974 95 Q CA 1.408 57.222 55.803 0.018 0.000 0.840 95 Q CB -0.424 28.319 28.738 0.008 0.000 0.898 95 Q HN 0.018 nan 8.270 nan 0.000 0.430 96 V N 1.103 121.053 119.914 0.061 0.000 2.287 96 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 96 V C 2.293 178.408 176.094 0.036 0.000 1.053 96 V CA 1.831 64.169 62.300 0.063 0.000 1.027 96 V CB -0.528 31.370 31.823 0.125 0.000 0.646 96 V HN 0.395 nan 8.190 nan 0.000 0.447 97 I N -0.375 120.213 120.570 0.030 0.000 2.127 97 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 97 I C 2.577 178.706 176.117 0.020 0.000 1.075 97 I CA 1.783 63.092 61.300 0.014 0.000 1.334 97 I CB -0.486 37.516 38.000 0.003 0.000 1.040 97 I HN 0.262 nan 8.210 nan 0.000 0.405 98 K N 0.717 121.129 120.400 0.021 0.000 2.097 98 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 98 K C 2.253 178.864 176.600 0.018 0.000 1.049 98 K CA 1.834 58.133 56.287 0.021 0.000 0.933 98 K CB -0.299 32.212 32.500 0.018 0.000 0.717 98 K HN 0.421 nan 8.250 nan 0.000 0.442 99 S N 1.351 117.061 115.700 0.017 0.000 2.419 99 S HA -0.119 4.350 4.470 -0.000 0.000 0.233 99 S C 1.505 176.113 174.600 0.014 0.000 1.016 99 S CA 1.030 59.239 58.200 0.015 0.000 0.974 99 S CB -0.116 63.093 63.200 0.016 0.000 0.786 99 S HN 0.229 nan 8.310 nan 0.000 0.492 100 K N 0.736 121.145 120.400 0.015 0.000 2.417 100 K HA 0.318 4.638 4.320 -0.000 0.000 0.196 100 K C 1.054 177.662 176.600 0.013 0.000 1.023 100 K CA 0.317 56.612 56.287 0.014 0.000 1.122 100 K CB 0.012 32.522 32.500 0.017 0.000 0.850 100 K HN 0.528 nan 8.250 nan 0.000 0.521 101 G N 1.019 109.827 108.800 0.013 0.000 2.136 101 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.242 101 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.242 101 G C 0.247 175.154 174.900 0.012 0.000 0.989 101 G CA -0.146 44.961 45.100 0.011 0.000 0.682 101 G HN 0.480 nan 8.290 nan 0.000 0.522 102 G N -1.195 107.618 108.800 0.021 0.000 2.434 102 G HA2 0.706 4.666 3.960 -0.000 0.000 0.330 102 G HA3 0.706 4.666 3.960 -0.000 0.000 0.330 102 G C -0.179 174.752 174.900 0.053 0.000 1.155 102 G CA -0.163 44.956 45.100 0.030 0.000 0.917 102 G HN 0.859 nan 8.290 nan 0.000 0.493 103 V N 0.765 120.731 119.914 0.086 0.000 2.539 103 V HA 0.305 4.425 4.120 -0.000 0.000 0.292 103 V C 0.239 176.497 176.094 0.274 0.000 1.045 103 V CA -0.609 61.786 62.300 0.160 0.000 0.945 103 V CB 1.577 33.492 31.823 0.154 0.000 0.993 103 V HN 0.477 nan 8.190 nan 0.000 0.464 104 V N 3.793 123.802 119.914 0.157 0.000 2.432 104 V HA 0.690 4.810 4.120 -0.000 0.000 0.275 104 V C 0.773 176.675 176.094 -0.319 0.000 1.043 104 V CA 0.009 62.300 62.300 -0.015 0.000 0.925 104 V CB 1.174 32.951 31.823 -0.078 0.000 0.985 104 V HN 1.011 nan 8.190 nan 0.000 0.466 105 G N 3.486 111.812 108.800 -0.789 0.000 2.511 105 G HA2 0.751 4.711 3.960 -0.000 0.000 0.318 105 G HA3 0.751 4.711 3.960 -0.000 0.000 0.318 105 G C -1.551 172.887 174.900 -0.771 0.000 1.210 105 G CA -0.562 43.558 45.100 -1.634 0.000 0.969 105 G HN 0.602 nan 8.290 nan 0.000 0.484 106 I N -0.399 119.790 120.570 -0.636 0.000 2.569 106 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 106 I C -0.217 175.719 176.117 -0.301 0.000 1.088 106 I CA -1.181 59.826 61.300 -0.488 0.000 1.047 106 I CB 2.114 39.672 38.000 -0.736 0.000 1.237 106 I HN 0.440 nan 8.210 nan 0.000 0.421 107 K N 6.259 126.537 120.400 -0.202 0.000 2.339 107 K HA 0.367 4.687 4.320 -0.000 0.000 0.286 107 K C 0.242 176.812 176.600 -0.051 0.000 1.050 107 K CA 0.087 56.337 56.287 -0.062 0.000 0.956 107 K CB 0.858 33.377 32.500 0.033 0.000 0.990 107 K HN 0.629 nan 8.250 nan 0.000 0.475 108 V N 0.029 119.979 119.914 0.060 0.000 3.556 108 V HA 0.098 4.218 4.120 -0.000 0.000 0.287 108 V C 0.108 176.252 176.094 0.083 0.000 1.422 108 V CA 0.052 62.454 62.300 0.170 0.000 1.038 108 V CB -0.527 31.517 31.823 0.369 0.000 0.850 108 V HN 0.850 nan 8.190 nan 0.000 0.437 109 D N 0.750 121.036 120.400 -0.190 0.000 2.358 109 D HA 0.226 4.866 4.640 -0.000 0.000 0.244 109 D C 0.243 176.310 176.300 -0.389 0.000 1.163 109 D CA -0.342 53.225 54.000 -0.723 0.000 0.945 109 D CB 0.736 40.698 40.800 -1.397 0.000 1.152 109 D HN 0.220 nan 8.370 nan 0.000 0.451 110 K N 0.694 120.846 120.400 -0.414 0.000 2.861 110 K HA 0.418 4.738 4.320 -0.000 0.000 0.210 110 K C 0.195 176.681 176.600 -0.189 0.000 1.112 110 K CA -0.301 55.869 56.287 -0.194 0.000 1.076 110 K CB 0.493 32.930 32.500 -0.105 0.000 0.853 110 K HN 0.748 nan 8.250 nan 0.000 0.463 111 G N 0.836 109.482 108.800 -0.257 0.000 2.795 111 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.664 111 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.664 111 G C -0.208 174.583 174.900 -0.183 0.000 1.381 111 G CA -0.508 44.478 45.100 -0.189 0.000 0.853 111 G HN 0.207 nan 8.290 nan 0.000 0.545 112 V N -1.741 118.100 119.914 -0.121 0.000 2.904 112 V HA 0.867 4.987 4.120 -0.000 0.000 0.305 112 V C 0.995 177.060 176.094 -0.048 0.000 1.067 112 V CA 0.105 62.357 62.300 -0.081 0.000 1.044 112 V CB 1.190 32.980 31.823 -0.054 0.000 1.050 112 V HN 2.246 nan 8.190 nan 0.000 0.475 113 V N -0.269 119.630 119.914 -0.025 0.000 2.925 113 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 113 V C -2.709 173.386 176.094 0.002 0.000 1.104 113 V CA -2.237 60.057 62.300 -0.010 0.000 0.954 113 V CB 1.790 33.612 31.823 -0.002 0.000 1.022 113 V HN 0.895 nan 8.190 nan 0.000 0.427 114 P HA 0.289 nan 4.420 nan 0.000 0.271 114 P C -0.747 176.561 177.300 0.014 0.000 1.216 114 P CA -0.071 63.035 63.100 0.009 0.000 0.776 114 P CB 1.128 32.833 31.700 0.008 0.000 0.881 115 L N 2.688 123.921 121.223 0.017 0.000 2.255 115 L HA 0.373 4.713 4.340 -0.000 0.000 0.289 115 L C 1.041 177.922 176.870 0.018 0.000 1.046 115 L CA -0.830 54.022 54.840 0.020 0.000 0.816 115 L CB 0.870 42.943 42.059 0.023 0.000 1.197 115 L HN 0.432 nan 8.230 nan 0.000 0.427 116 A N 2.673 125.503 122.820 0.017 0.000 2.531 116 A HA 0.430 4.750 4.320 -0.000 0.000 0.236 116 A C 1.273 178.866 177.584 0.015 0.000 1.062 116 A CA 0.690 52.736 52.037 0.015 0.000 0.760 116 A CB 0.061 19.069 19.000 0.013 0.000 0.995 116 A HN 1.128 nan 8.150 nan 0.000 0.501 117 G N 1.010 109.818 108.800 0.014 0.000 2.143 117 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.249 117 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.249 117 G C 0.431 175.340 174.900 0.015 0.000 0.981 117 G CA 1.228 46.335 45.100 0.012 0.000 0.665 117 G HN 2.289 nan 8.290 nan 0.000 0.528 118 T N -2.914 111.652 114.554 0.021 0.000 2.926 118 T HA 0.564 4.914 4.350 -0.000 0.000 0.289 118 T C 0.093 174.815 174.700 0.036 0.000 1.054 118 T CA -0.134 61.983 62.100 0.029 0.000 1.015 118 T CB 1.875 70.761 68.868 0.029 0.000 1.167 118 T HN 0.239 nan 8.240 nan 0.000 0.526 119 N N 0.162 118.893 118.700 0.052 0.000 3.124 119 N HA 0.321 5.061 4.740 -0.000 0.000 0.284 119 N C 1.155 176.690 175.510 0.041 0.000 1.209 119 N CA 0.304 53.390 53.050 0.059 0.000 1.149 119 N CB -0.866 37.679 38.487 0.096 0.000 1.434 119 N HN 1.156 nan 8.380 nan 0.000 0.529 120 G N 1.378 110.196 108.800 0.031 0.000 2.198 120 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 120 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 120 G C -0.195 174.717 174.900 0.021 0.000 1.025 120 G CA 0.095 45.209 45.100 0.024 0.000 0.769 120 G HN 0.605 nan 8.290 nan 0.000 0.507 121 E N 0.013 120.227 120.200 0.024 0.000 2.314 121 E HA 0.634 4.984 4.350 -0.000 0.000 0.262 121 E C 0.731 177.342 176.600 0.018 0.000 1.093 121 E CA 0.187 56.600 56.400 0.022 0.000 0.908 121 E CB 1.047 30.763 29.700 0.026 0.000 1.091 121 E HN 0.459 nan 8.360 nan 0.000 0.425 122 T N -1.988 112.576 114.554 0.017 0.000 2.865 122 T HA 0.557 4.907 4.350 -0.000 0.000 0.294 122 T C -0.253 174.461 174.700 0.024 0.000 1.119 122 T CA -0.782 61.327 62.100 0.015 0.000 1.007 122 T CB 1.981 70.852 68.868 0.005 0.000 1.225 122 T HN 0.386 nan 8.240 nan 0.000 0.515 123 T N -0.615 113.955 114.554 0.028 0.000 2.742 123 T HA 0.721 5.071 4.350 -0.000 0.000 0.282 123 T C -1.104 173.622 174.700 0.044 0.000 1.025 123 T CA -0.433 61.699 62.100 0.052 0.000 1.020 123 T CB 1.690 70.597 68.868 0.065 0.000 1.317 123 T HN 0.868 nan 8.240 nan 0.000 0.538 124 T N 1.949 116.560 114.554 0.096 0.000 2.863 124 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 124 T C -0.773 173.977 174.700 0.083 0.000 1.009 124 T CA -0.728 61.373 62.100 0.002 0.000 0.989 124 T CB 1.587 70.387 68.868 -0.113 0.000 1.004 124 T HN 0.725 nan 8.240 nan 0.000 0.455 125 Q N 0.621 120.373 119.800 -0.081 0.000 2.240 125 Q HA 0.782 5.122 4.340 -0.000 0.000 0.260 125 Q C 0.475 176.390 176.000 -0.143 0.000 1.018 125 Q CA -1.022 54.790 55.803 0.015 0.000 0.898 125 Q CB 1.539 30.279 28.738 0.005 0.000 1.301 125 Q HN 0.861 nan 8.270 nan 0.000 0.469 126 G N -0.225 108.647 108.800 0.120 0.000 2.559 126 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.202 126 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.202 126 G C 0.391 175.552 174.900 0.435 0.000 0.992 126 G CA -0.008 45.173 45.100 0.136 0.000 0.764 126 G HN 0.491 nan 8.290 nan 0.000 0.525 127 L N 0.759 122.244 121.223 0.437 0.000 2.240 127 L HA 0.179 4.519 4.340 -0.000 0.000 0.211 127 L C 0.507 177.481 176.870 0.174 0.000 1.106 127 L CA 0.356 55.369 54.840 0.287 0.000 0.793 127 L CB -0.294 41.877 42.059 0.186 0.000 0.927 127 L HN 0.059 nan 8.230 nan 0.000 0.446 128 D N 1.212 121.696 120.400 0.140 0.000 2.434 128 D HA 0.190 4.829 4.640 -0.000 0.000 0.252 128 D C 1.257 177.605 176.300 0.080 0.000 1.185 128 D CA 1.131 55.185 54.000 0.090 0.000 0.886 128 D CB 0.824 41.664 40.800 0.067 0.000 1.148 128 D HN 0.284 nan 8.370 nan 0.000 0.483 129 G N 2.007 110.843 108.800 0.060 0.000 2.180 129 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 129 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 129 G C 1.015 175.950 174.900 0.057 0.000 0.989 129 G CA 0.606 45.732 45.100 0.043 0.000 0.692 129 G HN 0.512 nan 8.290 nan 0.000 0.526 130 L N 1.084 122.366 121.223 0.097 0.000 2.046 130 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 130 L C 2.736 179.663 176.870 0.094 0.000 1.077 130 L CA 3.079 58.001 54.840 0.136 0.000 0.747 130 L CB -0.870 41.307 42.059 0.197 0.000 0.896 130 L HN 0.387 nan 8.230 nan 0.000 0.432 131 S N -0.737 115.000 115.700 0.062 0.000 2.353 131 S HA -0.236 4.234 4.470 -0.000 0.000 0.222 131 S C 1.871 176.483 174.600 0.020 0.000 1.035 131 S CA 1.650 59.873 58.200 0.039 0.000 1.025 131 S CB -0.260 62.956 63.200 0.026 0.000 0.902 131 S HN 0.605 nan 8.310 nan 0.000 0.440 132 E N 0.884 121.087 120.200 0.004 0.000 2.110 132 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 132 E C 2.349 178.907 176.600 -0.070 0.000 0.988 132 E CA 1.085 57.470 56.400 -0.025 0.000 0.804 132 E CB -0.201 29.483 29.700 -0.027 0.000 0.745 132 E HN 0.492 nan 8.360 nan 0.000 0.458 133 R N -0.421 120.031 120.500 -0.080 0.000 2.075 133 R HA -0.058 4.281 4.340 -0.000 0.000 0.232 133 R C 2.373 178.535 176.300 -0.230 0.000 1.126 133 R CA 1.336 57.290 56.100 -0.243 0.000 0.963 133 R CB -0.599 29.630 30.300 -0.119 0.000 0.858 133 R HN 0.247 nan 8.270 nan 0.000 0.435 134 C N 0.130 119.453 119.300 0.038 0.000 2.429 134 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 134 C C 2.938 177.978 174.990 0.083 0.000 1.262 134 C CA 0.767 59.875 59.018 0.151 0.000 1.733 134 C CB -0.882 26.935 27.740 0.129 0.000 2.010 134 C HN 0.598 nan 8.230 nan 0.000 0.483 135 A N -0.140 122.693 122.820 0.022 0.000 1.902 135 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 135 A C 2.059 179.647 177.584 0.007 0.000 1.181 135 A CA 2.150 54.197 52.037 0.016 0.000 0.623 135 A CB -0.649 18.352 19.000 0.001 0.000 0.818 135 A HN 0.593 nan 8.150 nan 0.000 0.443 136 Q N -1.216 118.551 119.800 -0.054 0.000 2.046 136 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 136 Q C 1.743 177.761 176.000 0.030 0.000 0.975 136 Q CA 1.962 57.728 55.803 -0.061 0.000 0.836 136 Q CB -0.557 28.077 28.738 -0.172 0.000 0.896 136 Q HN 0.680 nan 8.270 nan 0.000 0.428 137 Y N 0.337 120.672 120.300 0.060 0.000 2.224 137 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 137 Y C 2.190 178.083 175.900 -0.011 0.000 1.146 137 Y CA 1.477 59.586 58.100 0.015 0.000 1.182 137 Y CB -0.599 37.858 38.460 -0.004 0.000 0.983 137 Y HN 0.127 nan 8.280 nan 0.000 0.524 138 K N 1.074 121.573 120.400 0.164 0.000 2.026 138 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 138 K C 2.098 178.738 176.600 0.066 0.000 1.048 138 K CA 1.779 58.121 56.287 0.092 0.000 0.929 138 K CB -0.270 32.274 32.500 0.073 0.000 0.713 138 K HN 0.182 nan 8.250 nan 0.000 0.439 139 K N -0.095 120.343 120.400 0.064 0.000 2.211 139 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 139 K C 0.304 176.939 176.600 0.057 0.000 1.050 139 K CA 1.634 57.952 56.287 0.051 0.000 0.945 139 K CB 0.057 32.583 32.500 0.043 0.000 0.732 139 K HN 0.165 nan 8.250 nan 0.000 0.451 140 D N -0.897 119.551 120.400 0.079 0.000 2.325 140 D HA 0.111 4.750 4.640 -0.000 0.000 0.225 140 D C 0.762 177.050 176.300 -0.020 0.000 1.096 140 D CA 0.771 54.806 54.000 0.058 0.000 0.844 140 D CB 0.956 41.836 40.800 0.133 0.000 0.925 140 D HN 0.496 nan 8.370 nan 0.000 0.513 141 G N 0.148 108.947 108.800 -0.003 0.000 2.218 141 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 141 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 141 G C 0.542 175.420 174.900 -0.037 0.000 0.994 141 G CA -0.059 45.026 45.100 -0.026 0.000 0.637 141 G HN 0.557 nan 8.290 nan 0.000 0.505 142 A N 0.232 123.024 122.820 -0.047 0.000 2.354 142 A HA 0.643 4.962 4.320 -0.000 0.000 0.269 142 A C 0.691 178.271 177.584 -0.006 0.000 1.109 142 A CA 0.615 52.600 52.037 -0.087 0.000 0.800 142 A CB 0.525 19.423 19.000 -0.170 0.000 1.045 142 A HN 0.106 nan 8.150 nan 0.000 0.489 143 D N 0.011 120.430 120.400 0.031 0.000 2.479 143 D HA 0.218 4.858 4.640 -0.000 0.000 0.216 143 D C -0.345 176.091 176.300 0.226 0.000 1.110 143 D CA 0.837 54.914 54.000 0.128 0.000 0.841 143 D CB 0.417 41.311 40.800 0.158 0.000 1.040 143 D HN 0.537 nan 8.370 nan 0.000 0.505 144 F N -0.037 119.914 119.950 0.002 0.000 2.643 144 F HA 0.809 5.336 4.527 -0.000 0.000 0.314 144 F C -1.415 174.402 175.800 0.028 0.000 1.096 144 F CA -1.595 56.412 58.000 0.011 0.000 0.953 144 F CB 1.158 40.158 39.000 -0.001 0.000 1.345 144 F HN -0.191 nan 8.300 nan 0.000 0.468 145 A N 1.699 124.626 122.820 0.178 0.000 2.485 145 A HA 0.805 5.125 4.320 -0.000 0.000 0.292 145 A C -1.615 176.148 177.584 0.299 0.000 1.147 145 A CA -0.905 51.205 52.037 0.121 0.000 0.750 145 A CB 2.041 21.192 19.000 0.252 0.000 1.331 145 A HN 0.834 nan 8.150 nan 0.000 0.419 146 K N 1.036 121.568 120.400 0.220 0.000 2.378 146 K HA 0.416 4.736 4.320 -0.000 0.000 0.252 146 K C -2.216 174.462 176.600 0.130 0.000 0.931 146 K CA -0.357 56.051 56.287 0.202 0.000 0.794 146 K CB 1.744 34.307 32.500 0.104 0.000 1.181 146 K HN 0.810 nan 8.250 nan 0.000 0.425 147 W N 6.347 127.494 121.300 -0.254 0.000 3.036 147 W HA 0.341 5.001 4.660 0.000 0.000 0.337 147 W C -1.580 174.756 176.519 -0.305 0.000 1.055 147 W CA -0.552 56.486 57.345 -0.512 0.000 1.248 147 W CB 1.137 29.694 29.460 -1.506 0.000 1.335 147 W HN 0.723 nan 8.180 nan 0.000 0.446 148 R N 5.197 125.575 120.500 -0.203 0.000 2.295 148 R HA 0.620 4.960 4.340 -0.000 0.000 0.324 148 R C -1.152 175.104 176.300 -0.072 0.000 0.968 148 R CA 0.013 56.069 56.100 -0.073 0.000 0.837 148 R CB 0.889 31.142 30.300 -0.079 0.000 1.133 148 R HN 0.429 nan 8.270 nan 0.000 0.450 149 C N 3.991 123.328 119.300 0.062 0.000 2.391 149 C HA 0.628 5.088 4.460 -0.000 0.000 0.339 149 C C -0.532 174.476 174.990 0.029 0.000 1.205 149 C CA -0.537 58.523 59.018 0.069 0.000 1.937 149 C CB 1.541 29.356 27.740 0.125 0.000 2.341 149 C HN 0.570 nan 8.230 nan 0.000 0.516 150 V N 4.524 124.449 119.914 0.017 0.000 2.588 150 V HA 0.588 4.707 4.120 -0.000 0.000 0.304 150 V C -0.420 175.683 176.094 0.015 0.000 1.042 150 V CA -0.338 61.970 62.300 0.013 0.000 0.877 150 V CB 1.453 33.278 31.823 0.003 0.000 0.996 150 V HN 0.693 nan 8.190 nan 0.000 0.425 151 L N 4.616 125.847 121.223 0.013 0.000 2.354 151 L HA 0.742 5.082 4.340 -0.000 0.000 0.264 151 L C -0.472 176.399 176.870 0.002 0.000 1.008 151 L CA -0.810 54.035 54.840 0.008 0.000 0.819 151 L CB 2.511 44.572 42.059 0.003 0.000 1.339 151 L HN 0.735 nan 8.230 nan 0.000 0.420 152 K N 1.436 121.835 120.400 -0.003 0.000 2.422 152 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 152 K C -1.290 175.285 176.600 -0.041 0.000 0.933 152 K CA -0.704 55.576 56.287 -0.011 0.000 0.798 152 K CB 2.451 34.956 32.500 0.007 0.000 1.238 152 K HN 0.418 nan 8.250 nan 0.000 0.428 153 I N 2.333 122.847 120.570 -0.093 0.000 2.325 153 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 153 I C 0.279 176.340 176.117 -0.094 0.000 1.019 153 I CA -0.061 61.136 61.300 -0.170 0.000 1.302 153 I CB 1.333 39.032 38.000 -0.501 0.000 1.401 153 I HN 0.963 nan 8.210 nan 0.000 0.485 154 G N 4.124 112.884 108.800 -0.067 0.000 2.749 154 G HA2 0.224 4.184 3.960 -0.000 0.000 0.300 154 G HA3 0.224 4.184 3.960 -0.000 0.000 0.300 154 G C 0.189 175.031 174.900 -0.097 0.000 1.352 154 G CA -0.232 44.834 45.100 -0.058 0.000 0.789 154 G HN 0.395 nan 8.290 nan 0.000 0.509 155 E N -0.173 119.910 120.200 -0.195 0.000 2.085 155 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 155 E C 1.083 177.491 176.600 -0.319 0.000 0.994 155 E CA 1.308 57.505 56.400 -0.339 0.000 0.801 155 E CB -0.014 29.325 29.700 -0.603 0.000 0.743 155 E HN 0.508 nan 8.360 nan 0.000 0.453 156 H N -1.082 117.995 119.070 0.012 0.000 2.785 156 H HA 0.221 4.777 4.556 -0.000 0.000 0.268 156 H C 0.210 175.546 175.328 0.012 0.000 1.153 156 H CA 0.252 56.307 56.048 0.013 0.000 1.111 156 H CB 0.408 30.178 29.762 0.013 0.000 1.633 156 H HN 0.038 nan 8.280 nan 0.000 0.576 157 T N -1.029 113.564 114.554 0.066 0.000 2.906 157 T HA 0.426 4.776 4.350 -0.000 0.000 0.295 157 T C -3.171 171.535 174.700 0.010 0.000 1.061 157 T CA -2.306 59.819 62.100 0.042 0.000 1.000 157 T CB 3.321 72.206 68.868 0.028 0.000 1.103 157 T HN -0.175 nan 8.240 nan 0.000 0.486 158 P HA 0.222 nan 4.420 nan 0.000 0.276 158 P C 0.230 177.551 177.300 0.036 0.000 1.235 158 P CA -0.193 62.919 63.100 0.020 0.000 0.772 158 P CB 0.825 32.529 31.700 0.007 0.000 0.871 159 S N 2.326 118.051 115.700 0.041 0.000 2.624 159 S HA 0.335 4.805 4.470 -0.000 0.000 0.263 159 S C 1.649 176.268 174.600 0.031 0.000 1.287 159 S CA -0.010 58.216 58.200 0.043 0.000 0.990 159 S CB 0.458 63.683 63.200 0.042 0.000 0.950 159 S HN 0.497 nan 8.310 nan 0.000 0.561 160 A N 0.758 123.595 122.820 0.029 0.000 1.908 160 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 160 A C 2.069 179.665 177.584 0.019 0.000 1.181 160 A CA 1.719 53.769 52.037 0.023 0.000 0.627 160 A CB -1.129 17.884 19.000 0.022 0.000 0.818 160 A HN 0.970 nan 8.150 nan 0.000 0.445 161 L N -0.204 121.031 121.223 0.020 0.000 2.017 161 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 161 L C 2.665 179.547 176.870 0.020 0.000 1.073 161 L CA 2.387 57.238 54.840 0.020 0.000 0.745 161 L CB -0.918 41.153 42.059 0.020 0.000 0.894 161 L HN 0.338 nan 8.230 nan 0.000 0.432 162 A N -0.223 122.610 122.820 0.022 0.000 1.908 162 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 162 A C 2.290 179.884 177.584 0.016 0.000 1.181 162 A CA 2.229 54.279 52.037 0.022 0.000 0.627 162 A CB -0.933 18.081 19.000 0.022 0.000 0.818 162 A HN 0.545 nan 8.150 nan 0.000 0.445 163 I N -1.001 119.577 120.570 0.012 0.000 2.179 163 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 163 I C 2.773 178.890 176.117 0.000 0.000 1.088 163 I CA 1.633 62.935 61.300 0.003 0.000 1.357 163 I CB -0.323 37.677 38.000 -0.000 0.000 1.051 163 I HN 0.401 nan 8.210 nan 0.000 0.409 164 M N 0.828 120.432 119.600 0.006 0.000 2.086 164 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 164 M C 2.212 178.518 176.300 0.009 0.000 1.067 164 M CA 2.097 57.402 55.300 0.008 0.000 1.116 164 M CB -0.628 31.980 32.600 0.014 0.000 1.348 164 M HN 0.162 nan 8.290 nan 0.000 0.407 165 E N 0.738 120.947 120.200 0.016 0.000 2.072 165 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 165 E C 1.633 178.245 176.600 0.020 0.000 0.985 165 E CA 1.801 58.214 56.400 0.022 0.000 0.801 165 E CB -0.496 29.223 29.700 0.031 0.000 0.750 165 E HN 0.548 nan 8.360 nan 0.000 0.452 166 N N 0.084 118.796 118.700 0.021 0.000 2.188 166 N HA -0.109 4.630 4.740 -0.000 0.000 0.184 166 N C 1.650 177.151 175.510 -0.015 0.000 1.018 166 N CA 1.294 54.361 53.050 0.029 0.000 0.858 166 N CB -0.200 38.306 38.487 0.033 0.000 0.989 166 N HN 0.312 nan 8.380 nan 0.000 0.426 167 A N 1.283 124.082 122.820 -0.036 0.000 1.930 167 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 167 A C 2.110 179.625 177.584 -0.116 0.000 1.175 167 A CA 1.540 53.530 52.037 -0.079 0.000 0.627 167 A CB -0.686 18.276 19.000 -0.063 0.000 0.815 167 A HN 0.301 nan 8.150 nan 0.000 0.443 168 N N -0.497 118.157 118.700 -0.077 0.000 2.142 168 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 168 N C 1.518 176.900 175.510 -0.212 0.000 1.023 168 N CA 1.466 54.451 53.050 -0.109 0.000 0.852 168 N CB -0.242 38.249 38.487 0.007 0.000 0.998 168 N HN 0.143 nan 8.380 nan 0.000 0.424 169 V N 0.274 120.113 119.914 -0.125 0.000 2.548 169 V HA -0.048 4.071 4.120 -0.000 0.000 0.249 169 V C 1.968 177.848 176.094 -0.357 0.000 1.055 169 V CA 1.130 63.337 62.300 -0.155 0.000 1.065 169 V CB -0.324 31.524 31.823 0.042 0.000 0.681 169 V HN 0.350 nan 8.190 nan 0.000 0.462 170 L N -0.071 120.976 121.223 -0.293 0.000 2.093 170 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 170 L C 2.709 179.410 176.870 -0.282 0.000 1.085 170 L CA 1.553 56.202 54.840 -0.318 0.000 0.755 170 L CB -0.697 41.258 42.059 -0.173 0.000 0.904 170 L HN 0.420 nan 8.230 nan 0.000 0.435 171 A N -0.472 122.124 122.820 -0.375 0.000 1.930 171 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 171 A C 2.355 179.629 177.584 -0.517 0.000 1.175 171 A CA 1.043 52.791 52.037 -0.482 0.000 0.627 171 A CB -0.314 18.246 19.000 -0.732 0.000 0.815 171 A HN 0.214 nan 8.150 nan 0.000 0.443 172 R N -1.295 118.887 120.500 -0.531 0.000 2.081 172 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 172 R C 2.102 178.246 176.300 -0.260 0.000 1.131 172 R CA 1.792 57.707 56.100 -0.308 0.000 0.960 172 R CB -1.154 29.023 30.300 -0.205 0.000 0.856 172 R HN 0.794 nan 8.270 nan 0.000 0.436 173 Y N 1.043 121.013 120.300 -0.549 0.000 2.181 173 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 173 Y C 2.158 177.871 175.900 -0.312 0.000 1.146 173 Y CA 1.424 59.169 58.100 -0.592 0.000 1.164 173 Y CB -0.513 37.190 38.460 -1.262 0.000 0.982 173 Y HN 0.034 nan 8.280 nan 0.000 0.515 174 A N -0.293 122.139 122.820 -0.646 0.000 1.902 174 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 174 A C 2.534 179.925 177.584 -0.322 0.000 1.181 174 A CA 2.004 53.688 52.037 -0.588 0.000 0.623 174 A CB -1.496 17.310 19.000 -0.323 0.000 0.818 174 A HN 0.569 nan 8.150 nan 0.000 0.443 175 S N -0.387 115.190 115.700 -0.205 0.000 2.356 175 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 175 S C 1.922 176.476 174.600 -0.076 0.000 1.032 175 S CA 1.483 59.636 58.200 -0.079 0.000 1.005 175 S CB -0.521 62.677 63.200 -0.003 0.000 0.867 175 S HN 0.483 nan 8.310 nan 0.000 0.449 176 I N 0.907 121.417 120.570 -0.101 0.000 2.226 176 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 176 I C 2.584 178.663 176.117 -0.063 0.000 1.100 176 I CA 0.910 62.176 61.300 -0.055 0.000 1.374 176 I CB -0.575 37.408 38.000 -0.027 0.000 1.057 176 I HN 0.425 nan 8.210 nan 0.000 0.413 177 C N 0.420 119.630 119.300 -0.149 0.000 2.413 177 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 177 C C 2.838 177.793 174.990 -0.058 0.000 1.236 177 C CA 0.932 59.879 59.018 -0.119 0.000 1.735 177 C CB -1.110 26.468 27.740 -0.270 0.000 2.031 177 C HN 0.518 nan 8.230 nan 0.000 0.474 178 Q N -0.214 119.546 119.800 -0.066 0.000 2.226 178 Q HA -0.186 4.153 4.340 -0.000 0.000 0.204 178 Q C 2.162 178.164 176.000 0.002 0.000 0.975 178 Q CA 0.961 56.760 55.803 -0.007 0.000 0.866 178 Q CB -0.243 28.507 28.738 0.020 0.000 0.915 178 Q HN 0.672 nan 8.270 nan 0.000 0.440 179 Q N 0.239 120.036 119.800 -0.005 0.000 2.436 179 Q HA -0.045 4.295 4.340 -0.000 0.000 0.209 179 Q C 0.298 176.302 176.000 0.007 0.000 0.965 179 Q CA 0.920 56.724 55.803 0.002 0.000 0.910 179 Q CB 0.124 28.864 28.738 0.003 0.000 0.980 179 Q HN 0.417 nan 8.270 nan 0.000 0.491 180 N N -1.204 117.504 118.700 0.012 0.000 2.235 180 N HA 0.224 4.964 4.740 -0.000 0.000 0.231 180 N C 0.319 175.849 175.510 0.033 0.000 1.177 180 N CA 0.471 53.535 53.050 0.024 0.000 0.874 180 N CB 1.374 39.882 38.487 0.034 0.000 1.097 180 N HN 0.192 nan 8.380 nan 0.000 0.518 181 G N 0.605 109.423 108.800 0.030 0.000 2.153 181 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 181 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 181 G C -0.262 174.672 174.900 0.057 0.000 0.994 181 G CA -0.121 45.004 45.100 0.041 0.000 0.698 181 G HN 0.214 nan 8.290 nan 0.000 0.521 182 I N 0.935 121.537 120.570 0.053 0.000 2.354 182 I HA 0.366 4.535 4.170 -0.000 0.000 0.292 182 I C 0.773 176.927 176.117 0.061 0.000 0.989 182 I CA -1.213 60.129 61.300 0.070 0.000 1.188 182 I CB 1.567 39.608 38.000 0.069 0.000 1.342 182 I HN -0.140 nan 8.210 nan 0.000 0.457 183 V N 9.317 129.297 119.914 0.110 0.000 2.470 183 V HA 0.184 4.304 4.120 -0.000 0.000 0.276 183 V C -1.896 174.254 176.094 0.092 0.000 1.040 183 V CA -1.114 61.239 62.300 0.087 0.000 1.008 183 V CB 0.952 32.828 31.823 0.088 0.000 0.990 183 V HN 0.574 nan 8.190 nan 0.000 0.477 184 P HA 0.377 nan 4.420 nan 0.000 0.292 184 P C -0.664 176.691 177.300 0.092 0.000 1.287 184 P CA -0.335 62.728 63.100 -0.062 0.000 0.800 184 P CB 1.292 32.702 31.700 -0.483 0.000 0.945 185 I N 3.740 124.474 120.570 0.273 0.000 2.304 185 I HA 0.151 4.320 4.170 -0.000 0.000 0.291 185 I C 0.378 176.652 176.117 0.262 0.000 1.018 185 I CA -0.956 60.462 61.300 0.198 0.000 1.260 185 I CB 1.448 39.572 38.000 0.206 0.000 1.390 185 I HN 0.025 nan 8.210 nan 0.000 0.475 186 V N 6.751 126.747 119.914 0.137 0.000 2.427 186 V HA 0.104 4.224 4.120 -0.000 0.000 0.268 186 V C 0.433 176.555 176.094 0.046 0.000 1.046 186 V CA -0.206 62.156 62.300 0.103 0.000 0.970 186 V CB 0.801 32.599 31.823 -0.042 0.000 1.001 186 V HN 0.720 nan 8.190 nan 0.000 0.476 187 E N 8.162 128.405 120.200 0.072 0.000 2.346 187 E HA 0.341 4.691 4.350 -0.000 0.000 0.239 187 E C -2.585 174.043 176.600 0.047 0.000 0.943 187 E CA -1.883 54.550 56.400 0.054 0.000 0.751 187 E CB 1.673 31.419 29.700 0.075 0.000 1.241 187 E HN 0.470 nan 8.360 nan 0.000 0.423 188 P HA 0.178 nan 4.420 nan 0.000 0.227 188 P C -0.822 176.490 177.300 0.020 0.000 1.815 188 P CA -0.330 62.777 63.100 0.011 0.000 1.134 188 P CB 0.244 31.929 31.700 -0.025 0.000 1.795 189 E N 3.621 123.840 120.200 0.032 0.000 2.290 189 E HA 0.219 4.569 4.350 -0.000 0.000 0.277 189 E C -0.662 175.955 176.600 0.028 0.000 1.035 189 E CA -0.511 55.912 56.400 0.038 0.000 0.873 189 E CB 0.422 30.149 29.700 0.045 0.000 1.029 189 E HN 0.362 nan 8.360 nan 0.000 0.419 190 I N 6.432 127.019 120.570 0.028 0.000 2.307 190 I HA 0.156 4.325 4.170 -0.000 0.000 0.289 190 I C 0.100 176.229 176.117 0.021 0.000 1.021 190 I CA -0.678 60.630 61.300 0.013 0.000 1.224 190 I CB 0.818 38.819 38.000 0.001 0.000 1.376 190 I HN 0.495 nan 8.210 nan 0.000 0.470 191 L N 8.498 129.734 121.223 0.022 0.000 2.483 191 L HA 0.105 4.445 4.340 -0.000 0.000 0.276 191 L C -1.099 175.796 176.870 0.042 0.000 1.213 191 L CA -0.928 53.935 54.840 0.037 0.000 0.843 191 L CB 0.203 42.290 42.059 0.047 0.000 1.107 191 L HN 0.465 nan 8.230 nan 0.000 0.487 192 P HA 0.031 nan 4.420 nan 0.000 0.255 192 P C -0.432 176.835 177.300 -0.055 0.000 1.248 192 P CA -0.090 62.942 63.100 -0.114 0.000 0.807 192 P CB 0.167 31.586 31.700 -0.470 0.000 1.150 193 D N 1.259 121.721 120.400 0.103 0.000 2.458 193 D HA 0.379 5.019 4.640 -0.000 0.000 0.243 193 D C 1.392 177.809 176.300 0.194 0.000 1.146 193 D CA 1.473 55.567 54.000 0.156 0.000 0.877 193 D CB 0.216 41.092 40.800 0.127 0.000 1.176 193 D HN 0.241 nan 8.370 nan 0.000 0.461 194 G N 1.866 110.744 108.800 0.131 0.000 2.371 194 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.663 194 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.663 194 G C -0.489 174.407 174.900 -0.007 0.000 1.311 194 G CA -0.199 44.983 45.100 0.137 0.000 0.985 194 G HN 0.492 nan 8.290 nan 0.000 0.566 195 D N -0.731 119.678 120.400 0.015 0.000 2.424 195 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 195 D C 0.843 177.103 176.300 -0.067 0.000 1.150 195 D CA 0.089 54.058 54.000 -0.051 0.000 0.831 195 D CB -0.609 40.191 40.800 -0.001 0.000 0.981 195 D HN 0.825 nan 8.370 nan 0.000 0.500 196 H N 0.461 119.536 119.070 0.009 0.000 2.757 196 H HA 0.250 4.805 4.556 -0.000 0.000 0.370 196 H C -0.088 175.252 175.328 0.020 0.000 1.172 196 H CA -0.074 55.978 56.048 0.008 0.000 1.426 196 H CB 0.554 30.315 29.762 -0.002 0.000 1.438 196 H HN 0.047 nan 8.280 nan 0.000 0.612 197 D N 1.127 121.588 120.400 0.102 0.000 2.506 197 D HA 0.015 4.655 4.640 -0.000 0.000 0.272 197 D C 1.401 177.717 176.300 0.027 0.000 1.214 197 D CA -0.870 53.181 54.000 0.084 0.000 1.067 197 D CB 0.798 41.698 40.800 0.167 0.000 1.117 197 D HN 0.430 nan 8.370 nan 0.000 0.578 198 L N 0.018 121.142 121.223 -0.165 0.000 2.012 198 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 198 L C 2.248 179.072 176.870 -0.077 0.000 1.073 198 L CA 2.297 56.941 54.840 -0.325 0.000 0.748 198 L CB -0.966 40.562 42.059 -0.884 0.000 0.891 198 L HN 0.675 nan 8.230 nan 0.000 0.431 199 K N -0.902 119.487 120.400 -0.019 0.000 2.209 199 K HA -0.247 4.073 4.320 -0.000 0.000 0.204 199 K C 2.277 178.923 176.600 0.077 0.000 1.048 199 K CA 1.705 58.009 56.287 0.029 0.000 0.940 199 K CB -0.515 31.989 32.500 0.008 0.000 0.729 199 K HN 0.314 nan 8.250 nan 0.000 0.451 200 R N 0.743 121.292 120.500 0.081 0.000 2.090 200 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 200 R C 2.375 178.741 176.300 0.110 0.000 1.110 200 R CA 1.348 57.505 56.100 0.095 0.000 0.973 200 R CB -0.524 29.831 30.300 0.091 0.000 0.869 200 R HN 0.423 nan 8.270 nan 0.000 0.440 201 C N 0.599 119.973 119.300 0.123 0.000 2.446 201 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 201 C C 2.712 177.748 174.990 0.076 0.000 1.275 201 C CA 1.168 60.234 59.018 0.080 0.000 1.727 201 C CB -0.753 27.057 27.740 0.116 0.000 2.010 201 C HN 0.635 nan 8.230 nan 0.000 0.486 202 Q N -1.359 118.498 119.800 0.095 0.000 2.050 202 Q HA -0.249 4.090 4.340 -0.000 0.000 0.202 202 Q C 2.091 178.167 176.000 0.127 0.000 0.980 202 Q CA 2.218 58.087 55.803 0.109 0.000 0.840 202 Q CB -0.505 28.314 28.738 0.135 0.000 0.898 202 Q HN 0.858 nan 8.270 nan 0.000 0.424 203 Y N 0.252 120.569 120.300 0.029 0.000 2.097 203 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 203 Y C 2.059 177.967 175.900 0.014 0.000 1.152 203 Y CA 1.768 59.883 58.100 0.025 0.000 1.136 203 Y CB -0.334 38.137 38.460 0.018 0.000 0.975 203 Y HN -0.051 nan 8.280 nan 0.000 0.498 204 V N -0.647 119.336 119.914 0.115 0.000 2.407 204 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 204 V C 2.247 178.316 176.094 -0.041 0.000 1.055 204 V CA 2.385 64.691 62.300 0.009 0.000 1.049 204 V CB -1.108 30.723 31.823 0.014 0.000 0.662 204 V HN 0.479 nan 8.190 nan 0.000 0.455 205 T N -0.475 114.073 114.554 -0.010 0.000 2.746 205 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 205 T C 1.816 176.502 174.700 -0.023 0.000 1.039 205 T CA 1.661 63.760 62.100 -0.003 0.000 1.142 205 T CB -0.212 68.674 68.868 0.030 0.000 0.866 205 T HN 0.595 nan 8.240 nan 0.000 0.444 206 E N 0.573 120.743 120.200 -0.050 0.000 2.077 206 E HA -0.126 4.223 4.350 -0.000 0.000 0.193 206 E C 2.408 178.946 176.600 -0.105 0.000 0.989 206 E CA 0.794 57.153 56.400 -0.068 0.000 0.800 206 E CB 0.036 29.682 29.700 -0.090 0.000 0.746 206 E HN 0.215 nan 8.360 nan 0.000 0.452 207 K N 0.480 120.766 120.400 -0.191 0.000 2.097 207 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 207 K C 2.219 178.773 176.600 -0.077 0.000 1.050 207 K CA 0.638 56.824 56.287 -0.168 0.000 0.938 207 K CB -0.614 31.743 32.500 -0.239 0.000 0.718 207 K HN 0.059 nan 8.250 nan 0.000 0.442 208 V N 1.990 121.868 119.914 -0.059 0.000 2.307 208 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 208 V C 2.458 178.538 176.094 -0.022 0.000 1.045 208 V CA 1.430 63.709 62.300 -0.034 0.000 1.024 208 V CB -0.469 31.338 31.823 -0.026 0.000 0.651 208 V HN 0.174 nan 8.190 nan 0.000 0.449 209 L N 0.083 121.307 121.223 0.002 0.000 2.083 209 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 209 L C 2.714 179.658 176.870 0.122 0.000 1.083 209 L CA 1.474 56.352 54.840 0.063 0.000 0.752 209 L CB -0.836 41.282 42.059 0.099 0.000 0.899 209 L HN 0.377 nan 8.230 nan 0.000 0.433 210 A N 0.146 123.005 122.820 0.066 0.000 1.933 210 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 210 A C 2.541 180.157 177.584 0.053 0.000 1.175 210 A CA 1.701 53.781 52.037 0.072 0.000 0.628 210 A CB -0.577 18.434 19.000 0.017 0.000 0.814 210 A HN 0.398 nan 8.150 nan 0.000 0.444 211 A N -0.659 122.167 122.820 0.009 0.000 1.898 211 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 211 A C 2.223 179.783 177.584 -0.041 0.000 1.181 211 A CA 1.603 53.634 52.037 -0.010 0.000 0.620 211 A CB -0.856 18.132 19.000 -0.020 0.000 0.819 211 A HN 0.341 nan 8.150 nan 0.000 0.442 212 V N -1.365 118.495 119.914 -0.090 0.000 2.261 212 V HA -0.288 3.831 4.120 -0.000 0.000 0.246 212 V C 2.380 178.281 176.094 -0.323 0.000 1.047 212 V CA 2.095 64.255 62.300 -0.232 0.000 1.015 212 V CB -1.009 30.609 31.823 -0.341 0.000 0.642 212 V HN 0.665 nan 8.190 nan 0.000 0.446 213 Y N 0.222 120.504 120.300 -0.029 0.000 2.352 213 Y HA -0.153 4.397 4.550 0.000 0.000 0.292 213 Y C 2.406 178.302 175.900 -0.006 0.000 1.136 213 Y CA 1.644 59.731 58.100 -0.022 0.000 1.227 213 Y CB -0.354 38.092 38.460 -0.022 0.000 0.991 213 Y HN 0.167 nan 8.280 nan 0.000 0.545 214 K N 0.792 121.244 120.400 0.087 0.000 2.057 214 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 214 K C 2.140 178.762 176.600 0.037 0.000 1.050 214 K CA 1.381 57.704 56.287 0.060 0.000 0.935 214 K CB -0.610 31.915 32.500 0.042 0.000 0.715 214 K HN 0.156 nan 8.250 nan 0.000 0.439 215 A N 0.733 123.559 122.820 0.010 0.000 1.902 215 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 215 A C 2.224 179.842 177.584 0.056 0.000 1.181 215 A CA 1.496 53.558 52.037 0.041 0.000 0.623 215 A CB -0.670 18.314 19.000 -0.028 0.000 0.818 215 A HN 0.315 nan 8.150 nan 0.000 0.443 216 L N -0.577 120.625 121.223 -0.036 0.000 2.083 216 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 216 L C 2.929 179.828 176.870 0.048 0.000 1.083 216 L CA 1.531 56.356 54.840 -0.025 0.000 0.752 216 L CB -0.472 41.544 42.059 -0.072 0.000 0.899 216 L HN 0.540 nan 8.230 nan 0.000 0.433 217 S N -0.197 115.538 115.700 0.060 0.000 2.355 217 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 217 S C 1.623 176.205 174.600 -0.030 0.000 1.031 217 S CA 1.502 59.736 58.200 0.056 0.000 0.993 217 S CB -0.176 63.065 63.200 0.069 0.000 0.859 217 S HN 0.387 nan 8.310 nan 0.000 0.453 218 D N 0.540 120.908 120.400 -0.053 0.000 2.178 218 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 218 D C 1.343 177.351 176.300 -0.488 0.000 0.980 218 D CA 1.073 54.953 54.000 -0.199 0.000 0.842 218 D CB -0.471 40.256 40.800 -0.121 0.000 0.948 218 D HN 0.615 nan 8.370 nan 0.000 0.472 219 H N -0.636 118.249 119.070 -0.309 0.000 2.524 219 H HA 0.070 4.626 4.556 -0.000 0.000 0.280 219 H C -0.140 175.055 175.328 -0.222 0.000 1.018 219 H CA 0.150 56.020 56.048 -0.297 0.000 1.165 219 H CB -0.028 29.650 29.762 -0.140 0.000 1.411 219 H HN 0.402 nan 8.280 nan 0.000 0.569 220 H N -0.611 118.519 119.070 0.099 0.000 2.826 220 H HA -0.127 4.429 4.556 -0.001 0.000 0.306 220 H C -0.118 175.268 175.328 0.096 0.000 1.235 220 H CA -0.108 55.990 56.048 0.083 0.000 1.150 220 H CB -1.487 28.312 29.762 0.063 0.000 1.409 220 H HN 0.214 nan 8.280 nan 0.000 0.420 221 I N 0.852 121.520 120.570 0.162 0.000 2.474 221 I HA -0.023 4.147 4.170 -0.000 0.000 0.287 221 I C 0.929 177.159 176.117 0.188 0.000 1.048 221 I CA -0.342 61.038 61.300 0.134 0.000 1.383 221 I CB -0.112 37.920 38.000 0.052 0.000 1.412 221 I HN 0.204 nan 8.210 nan 0.000 0.531 222 Y N 6.463 126.790 120.300 0.045 0.000 2.600 222 Y HA 0.235 4.784 4.550 -0.001 0.000 0.351 222 Y C 0.857 176.785 175.900 0.046 0.000 1.042 222 Y CA -0.238 57.890 58.100 0.046 0.000 1.333 222 Y CB 0.417 38.897 38.460 0.033 0.000 1.172 222 Y HN 0.504 nan 8.280 nan 0.000 0.517 223 L N 3.127 124.272 121.223 -0.130 0.000 2.079 223 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 223 L C 1.617 178.304 176.870 -0.306 0.000 1.081 223 L CA 1.537 56.294 54.840 -0.138 0.000 0.752 223 L CB -0.181 41.861 42.059 -0.029 0.000 0.896 223 L HN 0.515 nan 8.230 nan 0.000 0.433 224 E N 0.187 120.012 120.200 -0.626 0.000 2.333 224 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 224 E C 1.701 178.042 176.600 -0.433 0.000 1.007 224 E CA 0.986 57.068 56.400 -0.529 0.000 0.845 224 E CB -0.198 29.153 29.700 -0.581 0.000 0.766 224 E HN 0.433 nan 8.360 nan 0.000 0.507 225 G N 0.501 108.984 108.800 -0.528 0.000 3.609 225 G HA2 0.141 4.101 3.960 -0.000 0.000 0.280 225 G HA3 0.141 4.101 3.960 -0.000 0.000 0.280 225 G C -0.052 174.819 174.900 -0.048 0.000 1.155 225 G CA 0.227 45.278 45.100 -0.081 0.000 0.876 225 G HN 0.213 nan 8.290 nan 0.000 0.535 226 T N -2.346 112.146 114.554 -0.104 0.000 2.865 226 T HA 0.770 5.120 4.350 -0.000 0.000 0.294 226 T C -0.841 173.803 174.700 -0.093 0.000 1.119 226 T CA -0.825 61.233 62.100 -0.069 0.000 1.007 226 T CB 2.315 71.155 68.868 -0.047 0.000 1.225 226 T HN -0.050 nan 8.240 nan 0.000 0.515 227 L N 0.676 121.852 121.223 -0.079 0.000 2.350 227 L HA 0.757 5.097 4.340 -0.000 0.000 0.260 227 L C -1.424 175.394 176.870 -0.087 0.000 1.015 227 L CA -1.368 53.401 54.840 -0.119 0.000 0.821 227 L CB 2.253 44.217 42.059 -0.159 0.000 1.370 227 L HN 0.647 nan 8.230 nan 0.000 0.416 228 L N 2.080 123.219 121.223 -0.139 0.000 2.341 228 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 228 L C -0.631 176.131 176.870 -0.179 0.000 1.005 228 L CA -0.147 54.616 54.840 -0.129 0.000 0.818 228 L CB 1.433 43.409 42.059 -0.138 0.000 1.259 228 L HN 0.519 nan 8.230 nan 0.000 0.418 229 K N 7.142 127.480 120.400 -0.103 0.000 2.540 229 K HA 0.544 4.864 4.320 -0.000 0.000 0.218 229 K C -2.781 173.799 176.600 -0.034 0.000 1.017 229 K CA -1.532 54.708 56.287 -0.079 0.000 1.029 229 K CB 1.007 33.510 32.500 0.004 0.000 1.348 229 K HN 0.420 nan 8.250 nan 0.000 0.508 230 P HA 0.202 nan 4.420 nan 0.000 0.288 230 P C -1.211 176.195 177.300 0.177 0.000 1.297 230 P CA -0.749 62.370 63.100 0.032 0.000 0.864 230 P CB 1.018 32.711 31.700 -0.011 0.000 1.237 231 N N 0.613 119.412 118.700 0.164 0.000 2.483 231 N HA 0.177 4.917 4.740 -0.000 0.000 0.269 231 N C 0.163 175.820 175.510 0.246 0.000 1.209 231 N CA -0.278 52.882 53.050 0.184 0.000 0.969 231 N CB 0.421 38.967 38.487 0.099 0.000 1.173 231 N HN 0.391 nan 8.380 nan 0.000 0.475 232 M N 0.436 120.134 119.600 0.164 0.000 2.202 232 M HA 0.149 4.629 4.480 -0.000 0.000 0.316 232 M C -0.080 176.236 176.300 0.027 0.000 1.138 232 M CA -0.737 54.571 55.300 0.013 0.000 1.151 232 M CB 1.027 33.512 32.600 -0.192 0.000 1.422 232 M HN 0.206 nan 8.290 nan 0.000 0.471 233 V N 1.799 121.718 119.914 0.009 0.000 2.389 233 V HA 0.323 4.443 4.120 -0.000 0.000 0.264 233 V C 0.309 176.379 176.094 -0.041 0.000 1.049 233 V CA -0.128 62.179 62.300 0.011 0.000 0.932 233 V CB 0.145 31.989 31.823 0.035 0.000 1.011 233 V HN 1.005 nan 8.190 nan 0.000 0.475 234 T N 4.263 118.786 114.554 -0.052 0.000 2.864 234 T HA 0.664 5.014 4.350 -0.000 0.000 0.299 234 T C -3.081 171.535 174.700 -0.139 0.000 1.166 234 T CA -2.039 59.991 62.100 -0.117 0.000 1.007 234 T CB 2.674 71.485 68.868 -0.094 0.000 1.219 234 T HN 0.369 nan 8.240 nan 0.000 0.506 235 P HA 0.363 nan 4.420 nan 0.000 0.276 235 P C 0.535 177.634 177.300 -0.335 0.000 1.252 235 P CA -0.089 62.869 63.100 -0.236 0.000 0.802 235 P CB 0.282 31.902 31.700 -0.133 0.000 1.035 236 G N 0.110 108.472 108.800 -0.730 0.000 2.594 236 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.243 236 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.243 236 G C 0.987 175.702 174.900 -0.309 0.000 1.229 236 G CA -0.130 44.506 45.100 -0.772 0.000 0.843 236 G HN 0.568 nan 8.290 nan 0.000 0.578 237 H N 1.213 120.212 119.070 -0.119 0.000 2.457 237 H HA -0.094 4.462 4.556 0.000 0.000 0.297 237 H C 2.491 177.786 175.328 -0.054 0.000 1.092 237 H CA 1.479 57.492 56.048 -0.058 0.000 1.309 237 H CB -0.016 29.731 29.762 -0.024 0.000 1.382 237 H HN 0.485 nan 8.280 nan 0.000 0.535 238 A N 0.079 122.928 122.820 0.048 0.000 2.308 238 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 238 A C 1.057 178.634 177.584 -0.011 0.000 1.216 238 A CA -0.260 51.789 52.037 0.020 0.000 0.864 238 A CB -0.386 18.627 19.000 0.021 0.000 0.902 238 A HN 0.370 nan 8.150 nan 0.000 0.499 239 C N 1.839 121.113 119.300 -0.044 0.000 2.634 239 C HA 0.301 4.761 4.460 -0.000 0.000 0.418 239 C C 2.200 177.193 174.990 0.004 0.000 1.373 239 C CA 0.856 59.857 59.018 -0.028 0.000 1.756 239 C CB -0.419 27.299 27.740 -0.036 0.000 2.589 239 C HN 0.647 nan 8.230 nan 0.000 0.602 240 T N 1.982 116.535 114.554 -0.001 0.000 3.081 240 T HA 0.018 4.368 4.350 -0.000 0.000 0.255 240 T C 0.613 175.292 174.700 -0.034 0.000 1.113 240 T CA 0.466 62.558 62.100 -0.013 0.000 1.082 240 T CB -0.115 68.742 68.868 -0.017 0.000 0.939 240 T HN 0.864 nan 8.240 nan 0.000 0.506 241 Q N 1.440 121.219 119.800 -0.035 0.000 2.293 241 Q HA 0.264 4.604 4.340 -0.000 0.000 0.251 241 Q C -0.708 175.173 176.000 -0.200 0.000 0.930 241 Q CA -0.622 55.093 55.803 -0.146 0.000 0.893 241 Q CB 0.591 29.224 28.738 -0.175 0.000 1.215 241 Q HN 0.110 nan 8.270 nan 0.000 0.425 242 K N 3.048 123.255 120.400 -0.322 0.000 2.123 242 K HA 0.375 4.695 4.320 -0.000 0.000 0.259 242 K C -1.238 175.080 176.600 -0.469 0.000 0.960 242 K CA -0.390 55.754 56.287 -0.238 0.000 0.872 242 K CB 1.142 33.557 32.500 -0.140 0.000 1.079 242 K HN 0.518 nan 8.250 nan 0.000 0.440 243 Y N -0.933 119.331 120.300 -0.059 0.000 2.553 243 Y HA 0.188 4.738 4.550 -0.000 0.000 0.347 243 Y C 0.629 176.466 175.900 -0.105 0.000 1.019 243 Y CA -0.896 57.172 58.100 -0.054 0.000 1.032 243 Y CB 1.927 40.368 38.460 -0.032 0.000 1.284 243 Y HN 0.629 nan 8.280 nan 0.000 0.466 244 S N -1.054 114.695 115.700 0.082 0.000 2.669 244 S HA 0.212 4.682 4.470 -0.000 0.000 0.270 244 S C 0.291 174.864 174.600 -0.044 0.000 1.225 244 S CA -0.389 57.793 58.200 -0.029 0.000 0.991 244 S CB 0.657 63.881 63.200 0.040 0.000 0.987 244 S HN 0.815 nan 8.310 nan 0.000 0.552 245 H N 0.227 119.339 119.070 0.069 0.000 2.457 245 H HA 0.029 4.585 4.556 -0.000 0.000 0.294 245 H C 1.653 177.003 175.328 0.038 0.000 1.064 245 H CA 1.683 57.758 56.048 0.046 0.000 1.330 245 H CB -0.035 29.748 29.762 0.035 0.000 1.395 245 H HN 0.642 nan 8.280 nan 0.000 0.541 246 E N 0.691 120.980 120.200 0.149 0.000 2.106 246 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 246 E C 1.847 178.494 176.600 0.078 0.000 0.984 246 E CA 0.967 57.422 56.400 0.092 0.000 0.806 246 E CB 0.039 29.787 29.700 0.080 0.000 0.750 246 E HN 0.576 nan 8.360 nan 0.000 0.458 247 E N -0.055 120.225 120.200 0.134 0.000 2.107 247 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 247 E C 1.814 178.502 176.600 0.147 0.000 0.982 247 E CA 0.489 57.023 56.400 0.223 0.000 0.809 247 E CB 0.007 29.902 29.700 0.324 0.000 0.756 247 E HN 0.178 nan 8.360 nan 0.000 0.459 248 I N 1.326 121.941 120.570 0.075 0.000 2.226 248 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 248 I C 2.500 178.613 176.117 -0.007 0.000 1.100 248 I CA 1.149 62.455 61.300 0.011 0.000 1.374 248 I CB -1.387 36.618 38.000 0.010 0.000 1.057 248 I HN 0.024 nan 8.210 nan 0.000 0.413 249 A N 0.269 123.089 122.820 -0.001 0.000 1.902 249 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 249 A C 2.340 179.882 177.584 -0.071 0.000 1.181 249 A CA 2.074 54.092 52.037 -0.031 0.000 0.623 249 A CB -0.628 18.369 19.000 -0.006 0.000 0.818 249 A HN 0.370 nan 8.150 nan 0.000 0.443 250 M N 0.228 119.738 119.600 -0.151 0.000 2.117 250 M HA -0.001 4.479 4.480 -0.000 0.000 0.262 250 M C 2.134 178.213 176.300 -0.367 0.000 1.065 250 M CA 1.729 56.799 55.300 -0.384 0.000 1.114 250 M CB -0.670 31.455 32.600 -0.792 0.000 1.361 250 M HN 0.366 nan 8.290 nan 0.000 0.408 251 A N -1.302 121.435 122.820 -0.139 0.000 1.898 251 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 251 A C 2.196 179.816 177.584 0.060 0.000 1.181 251 A CA 2.234 54.341 52.037 0.117 0.000 0.620 251 A CB -1.353 17.775 19.000 0.213 0.000 0.819 251 A HN 0.558 nan 8.150 nan 0.000 0.442 252 T N -0.343 114.225 114.554 0.024 0.000 2.674 252 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 252 T C 1.883 176.641 174.700 0.098 0.000 1.039 252 T CA 1.679 63.811 62.100 0.053 0.000 1.150 252 T CB -0.438 68.421 68.868 -0.016 0.000 0.864 252 T HN 0.140 nan 8.240 nan 0.000 0.427 253 V N 1.548 121.509 119.914 0.077 0.000 2.427 253 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 253 V C 2.756 178.925 176.094 0.125 0.000 1.051 253 V CA 1.845 64.228 62.300 0.137 0.000 1.048 253 V CB -1.082 30.803 31.823 0.102 0.000 0.666 253 V HN 0.537 nan 8.190 nan 0.000 0.456 254 T N 0.399 114.983 114.554 0.050 0.000 2.777 254 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 254 T C 2.107 176.867 174.700 0.100 0.000 1.040 254 T CA 1.528 63.666 62.100 0.063 0.000 1.141 254 T CB -0.378 68.514 68.868 0.040 0.000 0.868 254 T HN 0.563 nan 8.240 nan 0.000 0.444 255 A N 1.368 124.245 122.820 0.096 0.000 1.883 255 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 255 A C 2.301 179.925 177.584 0.067 0.000 1.186 255 A CA 1.301 53.387 52.037 0.081 0.000 0.624 255 A CB -0.890 18.155 19.000 0.076 0.000 0.822 255 A HN 0.474 nan 8.150 nan 0.000 0.444 256 L N -1.354 119.909 121.223 0.067 0.000 2.056 256 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 256 L C 2.826 179.796 176.870 0.168 0.000 1.078 256 L CA 1.461 56.287 54.840 -0.023 0.000 0.749 256 L CB -0.485 41.453 42.059 -0.202 0.000 0.901 256 L HN 0.333 nan 8.230 nan 0.000 0.433 257 R N -0.067 120.629 120.500 0.327 0.000 2.152 257 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 257 R C 2.191 178.598 176.300 0.178 0.000 1.117 257 R CA 1.102 57.400 56.100 0.330 0.000 0.981 257 R CB -0.149 30.267 30.300 0.193 0.000 0.870 257 R HN 0.343 nan 8.270 nan 0.000 0.451 258 R N -0.732 119.841 120.500 0.120 0.000 2.297 258 R HA 0.012 4.351 4.340 -0.000 0.000 0.197 258 R C 1.317 177.648 176.300 0.051 0.000 0.943 258 R CA 1.393 57.538 56.100 0.076 0.000 1.038 258 R CB 0.471 30.811 30.300 0.066 0.000 0.957 258 R HN 0.323 nan 8.270 nan 0.000 0.484 259 T N -4.889 109.690 114.554 0.042 0.000 3.051 259 T HA 0.159 4.509 4.350 -0.000 0.000 0.254 259 T C 0.422 175.052 174.700 -0.117 0.000 0.916 259 T CA -0.312 61.791 62.100 0.004 0.000 0.894 259 T CB 0.307 69.196 68.868 0.035 0.000 1.251 259 T HN -0.176 nan 8.240 nan 0.000 0.517 260 V N 4.429 124.245 119.914 -0.164 0.000 2.368 260 V HA 0.407 4.527 4.120 -0.000 0.000 0.266 260 V C -2.508 173.513 176.094 -0.122 0.000 1.045 260 V CA -1.979 60.051 62.300 -0.450 0.000 0.899 260 V CB 0.603 32.052 31.823 -0.623 0.000 1.006 260 V HN 0.236 nan 8.190 nan 0.000 0.470 261 P HA 0.138 nan 4.420 nan 0.000 0.266 261 P C -2.026 175.357 177.300 0.138 0.000 1.195 261 P CA -1.046 62.010 63.100 -0.075 0.000 0.768 261 P CB 0.188 31.795 31.700 -0.154 0.000 0.838 262 P HA -0.202 nan 4.420 nan 0.000 0.219 262 P C 1.116 178.445 177.300 0.048 0.000 1.146 262 P CA 1.602 64.695 63.100 -0.011 0.000 0.808 262 P CB -0.265 31.366 31.700 -0.116 0.000 0.779 263 A N -0.774 122.061 122.820 0.026 0.000 2.070 263 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 263 A C 1.067 178.647 177.584 -0.008 0.000 1.159 263 A CA 0.677 52.711 52.037 -0.004 0.000 0.656 263 A CB -1.277 17.706 19.000 -0.029 0.000 0.800 263 A HN 0.040 nan 8.150 nan 0.000 0.453 264 V N 1.287 121.226 119.914 0.040 0.000 2.493 264 V HA -0.016 4.104 4.120 -0.000 0.000 0.292 264 V C 1.659 177.763 176.094 0.017 0.000 1.016 264 V CA 0.908 63.205 62.300 -0.005 0.000 1.097 264 V CB 0.544 32.315 31.823 -0.087 0.000 0.947 264 V HN 0.550 nan 8.190 nan 0.000 0.479 265 T N 3.642 118.128 114.554 -0.113 0.000 2.788 265 T HA 0.102 4.452 4.350 -0.000 0.000 0.268 265 T C 0.747 175.340 174.700 -0.178 0.000 1.044 265 T CA 1.427 63.389 62.100 -0.231 0.000 1.139 265 T CB -0.018 68.594 68.868 -0.425 0.000 0.867 265 T HN 0.991 nan 8.240 nan 0.000 0.454 266 G N -0.518 108.188 108.800 -0.157 0.000 2.632 266 G HA2 0.496 4.455 3.960 -0.000 0.000 0.292 266 G HA3 0.496 4.455 3.960 -0.000 0.000 0.292 266 G C -2.035 172.716 174.900 -0.247 0.000 1.465 266 G CA -0.694 44.312 45.100 -0.157 0.000 0.824 266 G HN 0.064 nan 8.290 nan 0.000 0.509 267 V N 1.246 120.978 119.914 -0.303 0.000 2.378 267 V HA 0.637 4.757 4.120 -0.000 0.000 0.288 267 V C 0.203 176.000 176.094 -0.495 0.000 1.016 267 V CA -0.390 61.613 62.300 -0.495 0.000 0.840 267 V CB 1.473 32.858 31.823 -0.729 0.000 0.994 267 V HN 1.079 nan 8.190 nan 0.000 0.431 268 T N 1.907 116.209 114.554 -0.419 0.000 2.947 268 T HA 0.579 4.929 4.350 -0.000 0.000 0.337 268 T C -0.449 174.137 174.700 -0.190 0.000 1.139 268 T CA -0.401 61.525 62.100 -0.289 0.000 0.992 268 T CB -0.245 68.483 68.868 -0.234 0.000 1.043 268 T HN 0.132 nan 8.240 nan 0.000 0.498 269 F N 3.348 123.307 119.950 0.015 0.000 2.563 269 F HA 0.343 4.870 4.527 -0.000 0.000 0.363 269 F C 0.840 176.791 175.800 0.252 0.000 1.123 269 F CA -1.111 56.962 58.000 0.122 0.000 1.307 269 F CB 0.248 39.355 39.000 0.180 0.000 1.115 269 F HN 0.558 nan 8.300 nan 0.000 0.592 270 L N 0.525 122.001 121.223 0.421 0.000 2.379 270 L HA 0.535 4.875 4.340 -0.000 0.000 0.269 270 L C 0.763 177.829 176.870 0.327 0.000 1.084 270 L CA -0.187 54.863 54.840 0.350 0.000 0.802 270 L CB 1.027 43.209 42.059 0.206 0.000 1.175 270 L HN 0.580 nan 8.230 nan 0.000 0.448 271 S N -0.669 115.129 115.700 0.162 0.000 2.535 271 S HA 0.446 4.916 4.470 -0.000 0.000 0.214 271 S C 1.206 175.793 174.600 -0.021 0.000 0.980 271 S CA 0.015 58.162 58.200 -0.088 0.000 0.907 271 S CB -0.660 62.214 63.200 -0.542 0.000 0.790 271 S HN 1.587 nan 8.310 nan 0.000 0.510 272 G N 1.918 110.745 108.800 0.044 0.000 2.629 272 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.313 272 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.313 272 G C 0.797 175.733 174.900 0.059 0.000 1.217 272 G CA 0.186 45.324 45.100 0.064 0.000 0.994 272 G HN 1.348 nan 8.290 nan 0.000 0.549 273 G N 0.314 109.186 108.800 0.120 0.000 3.233 273 G HA2 0.456 4.416 3.960 -0.000 0.000 0.234 273 G HA3 0.456 4.416 3.960 -0.000 0.000 0.234 273 G C 0.654 175.586 174.900 0.053 0.000 1.137 273 G CA 0.844 45.999 45.100 0.093 0.000 0.763 273 G HN 0.755 nan 8.290 nan 0.000 0.549 274 Q N 1.190 121.009 119.800 0.032 0.000 2.392 274 Q HA 0.323 4.663 4.340 -0.000 0.000 0.262 274 Q C 0.716 176.685 176.000 -0.053 0.000 1.003 274 Q CA -0.115 55.685 55.803 -0.005 0.000 0.888 274 Q CB 0.968 29.676 28.738 -0.050 0.000 1.260 274 Q HN 0.386 nan 8.270 nan 0.000 0.435 275 S N 0.855 116.535 115.700 -0.033 0.000 2.624 275 S HA 0.049 4.519 4.470 -0.000 0.000 0.263 275 S C 0.715 175.271 174.600 -0.072 0.000 1.287 275 S CA -0.592 57.586 58.200 -0.038 0.000 0.990 275 S CB 0.872 64.067 63.200 -0.009 0.000 0.950 275 S HN 0.674 nan 8.310 nan 0.000 0.561 276 E N 0.672 120.838 120.200 -0.057 0.000 2.049 276 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 276 E C 2.041 178.600 176.600 -0.068 0.000 1.007 276 E CA 1.520 57.877 56.400 -0.072 0.000 0.809 276 E CB -0.132 29.551 29.700 -0.029 0.000 0.749 276 E HN 0.638 nan 8.360 nan 0.000 0.450 277 E N 0.620 120.809 120.200 -0.017 0.000 2.051 277 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 277 E C 2.049 178.656 176.600 0.011 0.000 0.991 277 E CA 0.886 57.300 56.400 0.023 0.000 0.799 277 E CB -0.178 29.556 29.700 0.056 0.000 0.748 277 E HN 0.351 nan 8.360 nan 0.000 0.449 278 E N 0.684 120.889 120.200 0.010 0.000 2.058 278 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 278 E C 2.002 178.594 176.600 -0.014 0.000 0.997 278 E CA 1.236 57.657 56.400 0.034 0.000 0.801 278 E CB -0.062 29.675 29.700 0.061 0.000 0.746 278 E HN 0.168 nan 8.360 nan 0.000 0.450 279 A N 0.351 123.118 122.820 -0.089 0.000 1.933 279 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 279 A C 2.361 179.937 177.584 -0.013 0.000 1.175 279 A CA 1.859 53.804 52.037 -0.154 0.000 0.628 279 A CB -0.491 18.189 19.000 -0.533 0.000 0.814 279 A HN 0.301 nan 8.150 nan 0.000 0.444 280 S N -0.260 115.409 115.700 -0.051 0.000 2.357 280 S HA -0.040 4.429 4.470 -0.000 0.000 0.221 280 S C 1.800 176.393 174.600 -0.012 0.000 1.031 280 S CA 1.296 59.430 58.200 -0.110 0.000 0.982 280 S CB -0.442 62.519 63.200 -0.397 0.000 0.853 280 S HN 0.547 nan 8.310 nan 0.000 0.458 281 I N 2.207 122.786 120.570 0.016 0.000 2.286 281 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 281 I C 2.126 178.176 176.117 -0.112 0.000 1.115 281 I CA 0.869 62.130 61.300 -0.065 0.000 1.392 281 I CB -0.415 37.377 38.000 -0.347 0.000 1.065 281 I HN 0.231 nan 8.210 nan 0.000 0.418 282 N N 0.727 119.395 118.700 -0.054 0.000 2.142 282 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 282 N C 1.822 177.315 175.510 -0.028 0.000 1.023 282 N CA 1.078 54.131 53.050 0.005 0.000 0.852 282 N CB -0.377 38.124 38.487 0.023 0.000 0.998 282 N HN 0.200 nan 8.380 nan 0.000 0.424 283 L N 1.627 122.850 121.223 0.000 0.000 2.083 283 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 283 L C 1.779 178.678 176.870 0.048 0.000 1.083 283 L CA 1.615 56.469 54.840 0.023 0.000 0.752 283 L CB -1.016 41.117 42.059 0.125 0.000 0.899 283 L HN 0.108 nan 8.230 nan 0.000 0.433 284 N N -0.322 118.411 118.700 0.055 0.000 2.084 284 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 284 N C 1.839 177.381 175.510 0.053 0.000 1.030 284 N CA 1.628 54.725 53.050 0.079 0.000 0.849 284 N CB -0.254 38.313 38.487 0.133 0.000 1.012 284 N HN 0.454 nan 8.380 nan 0.000 0.423 285 A N 0.395 123.234 122.820 0.032 0.000 1.933 285 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 285 A C 2.287 179.887 177.584 0.027 0.000 1.175 285 A CA 1.053 53.110 52.037 0.034 0.000 0.628 285 A CB -0.767 18.267 19.000 0.056 0.000 0.814 285 A HN 0.421 nan 8.150 nan 0.000 0.444 286 I N -0.011 120.566 120.570 0.012 0.000 2.226 286 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 286 I C 2.040 178.200 176.117 0.072 0.000 1.100 286 I CA 1.156 62.467 61.300 0.020 0.000 1.374 286 I CB -0.338 37.636 38.000 -0.043 0.000 1.057 286 I HN 0.366 nan 8.210 nan 0.000 0.413 287 N N 0.716 119.464 118.700 0.080 0.000 2.459 287 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 287 N C 1.396 176.940 175.510 0.057 0.000 1.046 287 N CA 0.854 53.956 53.050 0.087 0.000 0.904 287 N CB 0.121 38.664 38.487 0.093 0.000 0.964 287 N HN 0.434 nan 8.380 nan 0.000 0.444 288 K N 0.099 120.525 120.400 0.044 0.000 2.393 288 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 288 K C 0.489 177.099 176.600 0.017 0.000 1.026 288 K CA -0.228 56.076 56.287 0.029 0.000 1.064 288 K CB 0.380 32.896 32.500 0.027 0.000 0.833 288 K HN 0.022 nan 8.250 nan 0.000 0.521 289 C N 2.942 122.253 119.300 0.018 0.000 2.592 289 C HA 0.057 4.517 4.460 -0.000 0.000 0.408 289 C C -1.092 173.893 174.990 -0.008 0.000 1.436 289 C CA -1.570 57.446 59.018 -0.003 0.000 1.595 289 C CB 0.295 28.033 27.740 -0.004 0.000 2.487 289 C HN 0.307 nan 8.230 nan 0.000 0.610 290 P HA -0.116 nan 4.420 nan 0.000 0.218 290 P C 0.265 177.546 177.300 -0.031 0.000 1.146 290 P CA 1.134 64.219 63.100 -0.025 0.000 0.820 290 P CB -0.068 31.614 31.700 -0.030 0.000 0.778 291 L N -1.138 120.063 121.223 -0.037 0.000 2.482 291 L HA 0.006 4.346 4.340 -0.000 0.000 0.273 291 L C 0.816 177.659 176.870 -0.045 0.000 1.228 291 L CA -0.816 54.000 54.840 -0.040 0.000 0.827 291 L CB -0.265 41.773 42.059 -0.035 0.000 1.099 291 L HN -0.088 nan 8.230 nan 0.000 0.494 292 L N 2.498 123.678 121.223 -0.071 0.000 2.360 292 L HA 0.162 4.502 4.340 -0.000 0.000 0.276 292 L C -0.488 176.264 176.870 -0.197 0.000 1.121 292 L CA 0.342 55.112 54.840 -0.118 0.000 0.845 292 L CB 0.317 42.299 42.059 -0.127 0.000 1.143 292 L HN 0.387 nan 8.230 nan 0.000 0.452 293 K N 6.780 127.039 120.400 -0.235 0.000 2.507 293 K HA 0.420 4.740 4.320 -0.000 0.000 0.253 293 K C -1.835 174.420 176.600 -0.576 0.000 0.969 293 K CA -1.090 54.944 56.287 -0.420 0.000 0.908 293 K CB 1.274 33.750 32.500 -0.040 0.000 1.127 293 K HN 0.412 nan 8.250 nan 0.000 0.437 294 P HA -0.016 nan 4.420 nan 0.000 0.245 294 P C -0.887 176.021 177.300 -0.653 0.000 1.212 294 P CA 0.199 62.808 63.100 -0.819 0.000 0.774 294 P CB 0.237 31.433 31.700 -0.839 0.000 0.999 295 W N -0.472 120.787 121.300 -0.067 0.000 2.950 295 W HA 0.675 5.335 4.660 -0.000 0.000 0.340 295 W C -0.575 175.894 176.519 -0.083 0.000 1.139 295 W CA -1.701 55.587 57.345 -0.095 0.000 1.188 295 W CB 0.974 30.359 29.460 -0.124 0.000 1.426 295 W HN -0.216 nan 8.180 nan 0.000 0.531 296 A N 2.365 125.282 122.820 0.161 0.000 2.498 296 A HA 0.497 4.817 4.320 -0.000 0.000 0.239 296 A C -0.589 177.047 177.584 0.087 0.000 1.068 296 A CA 0.027 52.108 52.037 0.074 0.000 0.766 296 A CB 0.261 19.245 19.000 -0.026 0.000 1.003 296 A HN 0.649 nan 8.150 nan 0.000 0.497 297 L N 3.025 124.317 121.223 0.115 0.000 2.353 297 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 297 L C 0.439 177.406 176.870 0.161 0.000 1.003 297 L CA -0.156 54.781 54.840 0.162 0.000 0.862 297 L CB 1.319 43.572 42.059 0.324 0.000 1.221 297 L HN 0.919 nan 8.230 nan 0.000 0.430 298 T N 1.730 116.318 114.554 0.057 0.000 2.573 298 T HA 0.682 5.032 4.350 -0.000 0.000 0.259 298 T C -1.182 173.553 174.700 0.058 0.000 0.886 298 T CA -0.339 61.784 62.100 0.039 0.000 1.110 298 T CB 1.159 69.907 68.868 -0.199 0.000 1.421 298 T HN 0.220 nan 8.240 nan 0.000 0.523 299 F N 0.005 119.816 119.950 -0.232 0.000 2.556 299 F HA 0.843 5.370 4.527 -0.000 0.000 0.327 299 F C -0.056 175.529 175.800 -0.359 0.000 1.059 299 F CA -1.134 56.557 58.000 -0.516 0.000 0.953 299 F CB 1.796 40.054 39.000 -1.236 0.000 1.227 299 F HN 0.357 nan 8.300 nan 0.000 0.478 300 S N 2.071 117.710 115.700 -0.101 0.000 2.440 300 S HA 0.417 4.887 4.470 -0.000 0.000 0.142 300 S C -1.854 172.951 174.600 0.342 0.000 1.578 300 S CA -0.392 57.844 58.200 0.060 0.000 1.260 300 S CB -0.590 62.638 63.200 0.048 0.000 1.407 300 S HN 0.511 nan 8.310 nan 0.000 0.392 301 Y N 0.951 121.437 120.300 0.310 0.000 2.334 301 Y HA 0.664 5.214 4.550 -0.000 0.000 0.328 301 Y C 1.224 177.219 175.900 0.158 0.000 1.130 301 Y CA -0.717 57.511 58.100 0.214 0.000 1.163 301 Y CB 1.316 39.884 38.460 0.180 0.000 1.207 301 Y HN 0.478 nan 8.280 nan 0.000 0.471 302 G N 1.896 110.856 108.800 0.267 0.000 2.598 302 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.225 302 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.225 302 G C 1.416 176.391 174.900 0.126 0.000 1.631 302 G CA -0.067 45.130 45.100 0.161 0.000 0.821 302 G HN 0.561 nan 8.290 nan 0.000 0.610 303 R N 0.592 121.138 120.500 0.077 0.000 2.127 303 R HA 0.015 4.355 4.340 -0.000 0.000 0.238 303 R C 2.483 178.797 176.300 0.024 0.000 1.134 303 R CA 1.567 57.695 56.100 0.046 0.000 0.975 303 R CB -0.376 29.933 30.300 0.015 0.000 0.865 303 R HN 0.291 nan 8.270 nan 0.000 0.447 304 A N 0.133 122.933 122.820 -0.034 0.000 2.216 304 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 304 A C 1.751 179.357 177.584 0.036 0.000 1.160 304 A CA 0.781 52.749 52.037 -0.116 0.000 0.725 304 A CB -0.032 18.643 19.000 -0.542 0.000 0.784 304 A HN 0.395 nan 8.150 nan 0.000 0.472 305 L N -2.538 118.769 121.223 0.141 0.000 2.749 305 L HA 0.110 4.449 4.340 -0.000 0.000 0.242 305 L C 2.061 179.067 176.870 0.227 0.000 1.103 305 L CA 0.325 55.292 54.840 0.212 0.000 0.906 305 L CB 0.232 42.483 42.059 0.319 0.000 1.228 305 L HN 0.367 nan 8.230 nan 0.000 0.517 306 Q N -0.739 119.153 119.800 0.153 0.000 2.316 306 Q HA 0.214 4.554 4.340 -0.000 0.000 0.235 306 Q C 2.156 178.248 176.000 0.153 0.000 0.863 306 Q CA 0.542 56.439 55.803 0.155 0.000 0.939 306 Q CB 0.608 29.448 28.738 0.169 0.000 1.108 306 Q HN 0.392 nan 8.270 nan 0.000 0.522 307 A N 1.292 124.174 122.820 0.103 0.000 1.870 307 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 307 A C 2.220 179.857 177.584 0.090 0.000 1.224 307 A CA 2.346 54.429 52.037 0.076 0.000 0.650 307 A CB -0.897 18.128 19.000 0.041 0.000 0.836 307 A HN 0.273 nan 8.150 nan 0.000 0.454 308 S N -0.461 115.293 115.700 0.089 0.000 2.399 308 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 308 S C 2.251 176.931 174.600 0.132 0.000 1.022 308 S CA 1.149 59.405 58.200 0.093 0.000 0.983 308 S CB -0.486 62.760 63.200 0.077 0.000 0.803 308 S HN 0.837 nan 8.310 nan 0.000 0.480 309 A N 1.332 124.253 122.820 0.168 0.000 1.902 309 A HA -0.027 4.292 4.320 -0.000 0.000 0.217 309 A C 2.111 179.870 177.584 0.291 0.000 1.181 309 A CA 1.272 53.437 52.037 0.214 0.000 0.623 309 A CB -0.706 18.419 19.000 0.209 0.000 0.818 309 A HN 0.418 nan 8.150 nan 0.000 0.443 310 L N -0.051 121.341 121.223 0.281 0.000 2.017 310 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 310 L C 2.359 179.357 176.870 0.212 0.000 1.073 310 L CA 2.653 57.653 54.840 0.267 0.000 0.745 310 L CB -0.454 41.661 42.059 0.093 0.000 0.894 310 L HN 0.455 nan 8.230 nan 0.000 0.432 311 K N -0.873 119.606 120.400 0.131 0.000 2.057 311 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 311 K C 1.968 178.628 176.600 0.100 0.000 1.049 311 K CA 1.276 57.609 56.287 0.078 0.000 0.931 311 K CB -0.229 32.303 32.500 0.054 0.000 0.714 311 K HN 0.449 nan 8.250 nan 0.000 0.440 312 A N 0.393 123.303 122.820 0.150 0.000 1.969 312 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 312 A C 1.835 179.556 177.584 0.229 0.000 1.169 312 A CA 1.265 53.396 52.037 0.157 0.000 0.635 312 A CB -0.853 18.242 19.000 0.157 0.000 0.810 312 A HN 0.713 nan 8.150 nan 0.000 0.445 313 W N 0.316 121.668 121.300 0.087 0.000 2.378 313 W HA 0.133 4.793 4.660 -0.000 0.000 0.313 313 W C 1.603 178.167 176.519 0.075 0.000 1.197 313 W CA 1.796 59.211 57.345 0.116 0.000 1.304 313 W CB -0.755 28.809 29.460 0.174 0.000 1.148 313 W HN 0.688 nan 8.180 nan 0.000 0.494 314 G N -0.012 108.693 108.800 -0.159 0.000 2.233 314 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.270 314 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.270 314 G C 1.295 175.740 174.900 -0.759 0.000 1.011 314 G CA 1.254 46.129 45.100 -0.375 0.000 0.762 314 G HN 1.602 nan 8.290 nan 0.000 0.511 315 G N -1.692 106.046 108.800 -1.771 0.000 2.162 315 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.260 315 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.260 315 G C 0.347 174.794 174.900 -0.755 0.000 0.976 315 G CA 0.953 45.032 45.100 -1.701 0.000 0.655 315 G HN 0.957 nan 8.290 nan 0.000 0.533 316 K N 0.694 120.790 120.400 -0.506 0.000 2.253 316 K HA 0.368 4.688 4.320 -0.000 0.000 0.277 316 K C 1.280 178.023 176.600 0.238 0.000 1.053 316 K CA -0.553 55.690 56.287 -0.073 0.000 0.892 316 K CB 1.418 33.896 32.500 -0.036 0.000 1.102 316 K HN 0.278 nan 8.250 nan 0.000 0.469 317 K N 1.562 122.052 120.400 0.151 0.000 2.152 317 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 317 K C 1.403 178.168 176.600 0.274 0.000 1.048 317 K CA 1.389 57.805 56.287 0.215 0.000 0.933 317 K CB 0.291 32.758 32.500 -0.055 0.000 0.721 317 K HN 0.565 nan 8.250 nan 0.000 0.447 318 E N 0.712 121.012 120.200 0.167 0.000 2.472 318 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 318 E C 0.472 177.172 176.600 0.166 0.000 1.046 318 E CA 1.010 57.494 56.400 0.140 0.000 0.871 318 E CB -0.399 29.351 29.700 0.083 0.000 0.806 318 E HN 0.445 nan 8.360 nan 0.000 0.533 319 N N 0.397 119.238 118.700 0.236 0.000 2.280 319 N HA 0.054 4.794 4.740 -0.000 0.000 0.192 319 N C 1.491 177.167 175.510 0.277 0.000 1.109 319 N CA -0.240 52.955 53.050 0.241 0.000 0.855 319 N CB 0.148 38.791 38.487 0.259 0.000 0.974 319 N HN -0.018 nan 8.380 nan 0.000 0.482 320 L N 1.867 123.268 121.223 0.296 0.000 1.997 320 L HA -0.316 4.024 4.340 -0.000 0.000 0.227 320 L C 1.927 178.865 176.870 0.114 0.000 1.087 320 L CA 1.944 56.907 54.840 0.205 0.000 0.797 320 L CB -0.242 41.934 42.059 0.194 0.000 0.902 320 L HN -0.001 nan 8.230 nan 0.000 0.441 321 K N -0.186 120.276 120.400 0.103 0.000 2.097 321 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 321 K C 2.122 178.771 176.600 0.082 0.000 1.049 321 K CA 1.461 57.793 56.287 0.074 0.000 0.933 321 K CB -0.970 31.569 32.500 0.065 0.000 0.717 321 K HN 0.566 nan 8.250 nan 0.000 0.442 322 A N 1.478 124.360 122.820 0.103 0.000 1.902 322 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 322 A C 2.444 180.099 177.584 0.119 0.000 1.181 322 A CA 2.056 54.155 52.037 0.102 0.000 0.623 322 A CB -0.609 18.456 19.000 0.109 0.000 0.818 322 A HN 0.293 nan 8.150 nan 0.000 0.443 323 A N -0.607 122.306 122.820 0.155 0.000 1.877 323 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 323 A C 2.124 179.784 177.584 0.127 0.000 1.186 323 A CA 1.623 53.764 52.037 0.173 0.000 0.620 323 A CB -0.632 18.508 19.000 0.234 0.000 0.822 323 A HN 0.645 nan 8.150 nan 0.000 0.443 324 Q N -1.063 118.789 119.800 0.085 0.000 2.124 324 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 324 Q C 2.049 178.112 176.000 0.105 0.000 0.977 324 Q CA 1.521 57.382 55.803 0.095 0.000 0.850 324 Q CB -0.173 28.592 28.738 0.045 0.000 0.901 324 Q HN 0.708 nan 8.270 nan 0.000 0.429 325 E N 1.047 121.291 120.200 0.074 0.000 2.118 325 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 325 E C 1.710 178.338 176.600 0.047 0.000 0.992 325 E CA 1.195 57.623 56.400 0.046 0.000 0.804 325 E CB 0.096 29.824 29.700 0.045 0.000 0.741 325 E HN 0.230 nan 8.360 nan 0.000 0.458 326 E N -0.557 119.693 120.200 0.084 0.000 2.072 326 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 326 E C 1.990 178.649 176.600 0.099 0.000 0.985 326 E CA 1.074 57.525 56.400 0.086 0.000 0.801 326 E CB -0.701 29.065 29.700 0.111 0.000 0.750 326 E HN 0.439 nan 8.360 nan 0.000 0.452 327 Y N 1.870 122.174 120.300 0.007 0.000 2.145 327 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 327 Y C 2.218 178.104 175.900 -0.022 0.000 1.145 327 Y CA 1.038 59.131 58.100 -0.012 0.000 1.148 327 Y CB -0.548 37.889 38.460 -0.038 0.000 0.981 327 Y HN -0.200 nan 8.280 nan 0.000 0.507 328 V N 1.076 120.822 119.914 -0.280 0.000 2.332 328 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 328 V C 2.354 178.305 176.094 -0.238 0.000 1.055 328 V CA 2.388 64.476 62.300 -0.353 0.000 1.038 328 V CB -0.652 31.077 31.823 -0.157 0.000 0.651 328 V HN 0.352 nan 8.190 nan 0.000 0.450 329 K N -0.470 119.855 120.400 -0.126 0.000 2.097 329 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 329 K C 2.404 178.933 176.600 -0.118 0.000 1.049 329 K CA 1.017 57.255 56.287 -0.082 0.000 0.933 329 K CB -0.171 32.315 32.500 -0.023 0.000 0.717 329 K HN 0.262 nan 8.250 nan 0.000 0.442 330 R N 0.319 120.740 120.500 -0.132 0.000 2.115 330 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 330 R C 2.131 178.273 176.300 -0.264 0.000 1.100 330 R CA 1.117 57.121 56.100 -0.160 0.000 0.980 330 R CB -0.872 29.391 30.300 -0.061 0.000 0.875 330 R HN 0.203 nan 8.270 nan 0.000 0.445 331 A N 1.091 123.720 122.820 -0.318 0.000 1.902 331 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 331 A C 2.325 179.767 177.584 -0.237 0.000 1.181 331 A CA 1.061 52.906 52.037 -0.319 0.000 0.623 331 A CB -0.544 18.179 19.000 -0.463 0.000 0.818 331 A HN 0.186 nan 8.150 nan 0.000 0.443 332 L N -0.810 120.293 121.223 -0.200 0.000 2.056 332 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 332 L C 3.115 179.900 176.870 -0.142 0.000 1.078 332 L CA 1.035 55.801 54.840 -0.123 0.000 0.749 332 L CB -0.553 41.459 42.059 -0.079 0.000 0.901 332 L HN 0.435 nan 8.230 nan 0.000 0.433 333 A N 0.194 122.880 122.820 -0.223 0.000 1.902 333 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 333 A C 2.054 179.286 177.584 -0.586 0.000 1.181 333 A CA 1.902 53.674 52.037 -0.441 0.000 0.623 333 A CB -0.550 18.096 19.000 -0.590 0.000 0.818 333 A HN 0.451 nan 8.150 nan 0.000 0.443 334 N N -0.339 118.037 118.700 -0.541 0.000 2.331 334 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 334 N C 1.944 177.277 175.510 -0.295 0.000 1.019 334 N CA 1.238 53.910 53.050 -0.631 0.000 0.881 334 N CB -0.203 37.509 38.487 -1.292 0.000 0.972 334 N HN 0.495 nan 8.380 nan 0.000 0.435 335 S N 0.922 116.545 115.700 -0.129 0.000 2.368 335 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 335 S C 2.008 176.637 174.600 0.049 0.000 1.029 335 S CA 0.514 58.765 58.200 0.086 0.000 0.988 335 S CB -0.077 63.155 63.200 0.054 0.000 0.838 335 S HN 0.196 nan 8.310 nan 0.000 0.462 336 L N 0.958 122.184 121.223 0.005 0.000 2.056 336 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 336 L C 2.966 179.885 176.870 0.082 0.000 1.078 336 L CA 1.136 56.015 54.840 0.065 0.000 0.749 336 L CB -0.697 41.446 42.059 0.140 0.000 0.901 336 L HN 0.416 nan 8.230 nan 0.000 0.433 337 A N 0.036 122.866 122.820 0.017 0.000 1.902 337 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 337 A C 2.289 179.923 177.584 0.083 0.000 1.181 337 A CA 1.660 53.724 52.037 0.045 0.000 0.623 337 A CB -1.170 17.776 19.000 -0.089 0.000 0.818 337 A HN 0.715 nan 8.150 nan 0.000 0.443 338 C N -1.494 117.872 119.300 0.110 0.000 2.525 338 C HA 0.264 4.724 4.460 -0.000 0.000 0.279 338 C C 1.476 176.527 174.990 0.101 0.000 1.437 338 C CA 0.425 59.529 59.018 0.144 0.000 1.704 338 C CB -1.741 26.120 27.740 0.202 0.000 1.672 338 C HN 0.618 nan 8.230 nan 0.000 0.582 339 Q N -0.012 119.839 119.800 0.085 0.000 2.140 339 Q HA 0.268 4.608 4.340 -0.000 0.000 0.227 339 Q C 1.374 177.412 176.000 0.063 0.000 0.798 339 Q CA 0.424 56.266 55.803 0.065 0.000 0.987 339 Q CB 0.909 29.680 28.738 0.056 0.000 1.161 339 Q HN 0.709 nan 8.270 nan 0.000 0.480 340 G N 2.382 111.228 108.800 0.076 0.000 2.221 340 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.265 340 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.265 340 G C 0.308 175.246 174.900 0.064 0.000 1.041 340 G CA 0.605 45.746 45.100 0.069 0.000 0.807 340 G HN 0.266 nan 8.290 nan 0.000 0.502 341 K N -0.954 119.496 120.400 0.084 0.000 2.564 341 K HA 0.239 4.559 4.320 -0.000 0.000 0.205 341 K C -0.096 176.569 176.600 0.108 0.000 1.053 341 K CA -0.611 55.718 56.287 0.071 0.000 1.072 341 K CB 0.906 33.440 32.500 0.057 0.000 0.822 341 K HN 0.351 nan 8.250 nan 0.000 0.497 342 Y N 1.377 121.669 120.300 -0.014 0.000 2.320 342 Y HA 0.248 4.798 4.550 -0.000 0.000 0.334 342 Y C -0.652 175.230 175.900 -0.031 0.000 1.055 342 Y CA -0.097 57.987 58.100 -0.026 0.000 1.143 342 Y CB 1.332 39.772 38.460 -0.034 0.000 1.193 342 Y HN -0.145 nan 8.280 nan 0.000 0.477 343 T N 8.797 122.915 114.554 -0.726 0.000 3.066 343 T HA 0.215 4.565 4.350 -0.000 0.000 0.318 343 T C -1.893 172.358 174.700 -0.749 0.000 0.979 343 T CA -0.926 60.813 62.100 -0.601 0.000 1.025 343 T CB 1.485 70.192 68.868 -0.267 0.000 1.002 343 T HN 0.466 nan 8.240 nan 0.000 0.453 344 P HA -0.082 nan 4.420 nan 0.000 0.217 344 P C 0.514 177.686 177.300 -0.214 0.000 1.151 344 P CA 1.048 63.894 63.100 -0.423 0.000 0.849 344 P CB 0.382 31.955 31.700 -0.213 0.000 0.787 360 N N 1.195 119.879 118.700 -0.028 0.000 2.220 360 N HA 0.152 4.892 4.740 -0.000 0.000 0.195 360 N C 0.914 176.460 175.510 0.059 0.000 1.123 360 N CA -0.002 53.049 53.050 0.002 0.000 0.874 360 N CB -0.158 38.223 38.487 -0.177 0.000 0.995 360 N HN 0.502 nan 8.380 nan 0.000 0.498 361 H N -0.023 119.151 119.070 0.173 0.000 2.556 361 H HA 0.294 4.850 4.556 -0.000 0.000 0.268 361 H C 1.156 176.564 175.328 0.134 0.000 0.996 361 H CA 0.780 56.908 56.048 0.135 0.000 1.157 361 H CB 0.212 30.024 29.762 0.083 0.000 1.355 361 H HN 0.491 nan 8.280 nan 0.000 0.597 362 A N 0.077 123.039 122.820 0.237 0.000 2.238 362 A HA 0.093 4.413 4.320 -0.000 0.000 0.208 362 A C -0.005 177.508 177.584 -0.118 0.000 1.177 362 A CA 0.106 52.171 52.037 0.047 0.000 0.804 362 A CB -0.215 18.763 19.000 -0.036 0.000 0.823 362 A HN 0.113 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.345 120.300 0.075 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 363 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758