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 3hdq_1_A DATA FIRST_RESID 25 DATA SEQUENCE QESKGFDYLI VGAGFAGSVL AERLASSGQR VLIVDRRPHI GGNAYDCYDD DATA SEQUENCE AGVLIHPYGP HIFHTNSKDV FEYLSRFTEW RPYQHRVLAS VDGQLLPIPI DATA SEQUENCE NLDTVNRLYG LNLTSFQVEE FFASVAEKVE QVRTSEDVVV SKVGRDLYNK DATA SEQUENCE FFRGYTRKQW GLDPSELDAS VTARVPTRTN RDNRYFADTY QAMPLHGYTR DATA SEQUENCE MFQNMLSSPN IKVMLNTDYR EIADFIPFQH MIYTGPVDAF FDFCYGKLPY DATA SEQUENCE RSLEFRHETH DTEQLLPTGT VNYPNDYAYT RVSEFKHITG QRHHQTSVVY DATA SEQUENCE EYPRAEGDPY YPVPRPENAE LYKKYEALAD AAQDVTFVGR LATYRYYNMD DATA SEQUENCE QVVAQALATF RRLQG 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 25 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 25 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 26 E N -0.262 119.928 120.200 -0.017 0.000 2.243 26 E HA 0.652 5.002 4.350 0.000 0.000 0.260 26 E C -1.044 175.544 176.600 -0.019 0.000 0.985 26 E CA -0.647 55.744 56.400 -0.016 0.000 0.858 26 E CB 1.845 31.534 29.700 -0.018 0.000 1.210 26 E HN 0.154 nan 8.360 nan 0.000 0.411 27 S N 1.333 117.025 115.700 -0.014 0.000 2.575 27 S HA -0.048 4.422 4.470 0.000 0.000 0.295 27 S C 0.786 175.369 174.600 -0.028 0.000 1.267 27 S CA 0.241 58.430 58.200 -0.019 0.000 1.074 27 S CB 0.317 63.510 63.200 -0.012 0.000 0.829 27 S HN 0.381 nan 8.310 nan 0.000 0.497 28 K N 2.852 123.232 120.400 -0.032 0.000 2.155 28 K HA 0.027 4.347 4.320 0.000 0.000 0.203 28 K C 1.653 178.241 176.600 -0.021 0.000 1.052 28 K CA 0.563 56.832 56.287 -0.031 0.000 0.948 28 K CB -0.437 32.048 32.500 -0.025 0.000 0.728 28 K HN 0.883 nan 8.250 nan 0.000 0.448 29 G N 1.700 110.466 108.800 -0.055 0.000 2.582 29 G HA2 -0.327 3.633 3.960 0.000 0.000 0.288 29 G HA3 -0.327 3.633 3.960 0.000 0.000 0.288 29 G C -0.089 174.740 174.900 -0.119 0.000 1.247 29 G CA 0.027 45.055 45.100 -0.121 0.000 0.972 29 G HN 0.192 nan 8.290 nan 0.000 0.557 30 F N 1.942 121.958 119.950 0.111 0.000 2.518 30 F HA 0.231 4.759 4.527 0.000 0.000 0.359 30 F C 1.905 177.773 175.800 0.113 0.000 1.118 30 F CA 0.572 58.647 58.000 0.124 0.000 1.287 30 F CB 0.530 39.617 39.000 0.147 0.000 1.132 30 F HN 0.406 nan 8.300 nan 0.000 0.587 31 D N 1.120 121.689 120.400 0.283 0.000 2.144 31 D HA -0.166 4.474 4.640 0.000 0.000 0.200 31 D C -0.369 175.884 176.300 -0.079 0.000 0.978 31 D CA 1.777 55.834 54.000 0.096 0.000 0.833 31 D CB 0.041 40.945 40.800 0.173 0.000 0.961 31 D HN 0.377 nan 8.370 nan 0.000 0.470 32 Y N -0.361 120.101 120.300 0.269 0.000 2.396 32 Y HA 0.308 4.858 4.550 0.000 0.000 0.332 32 Y C -0.605 175.330 175.900 0.058 0.000 1.034 32 Y CA -1.168 57.051 58.100 0.198 0.000 1.057 32 Y CB 1.871 40.412 38.460 0.135 0.000 1.220 32 Y HN -0.251 nan 8.280 nan 0.000 0.440 33 L N 5.334 126.590 121.223 0.054 0.000 2.264 33 L HA 0.617 4.958 4.340 0.000 0.000 0.289 33 L C -1.147 175.604 176.870 -0.198 0.000 1.044 33 L CA -0.333 54.345 54.840 -0.270 0.000 0.807 33 L CB 0.190 41.758 42.059 -0.818 0.000 1.192 33 L HN 0.523 nan 8.230 nan 0.000 0.425 34 I N 6.223 126.684 120.570 -0.181 0.000 2.355 34 I HA 0.305 4.475 4.170 0.000 0.000 0.288 34 I C -0.644 175.344 176.117 -0.215 0.000 0.999 34 I CA -0.920 60.283 61.300 -0.162 0.000 1.163 34 I CB 1.710 39.638 38.000 -0.120 0.000 1.316 34 I HN 0.280 nan 8.210 nan 0.000 0.454 35 V N 5.527 125.287 119.914 -0.257 0.000 2.348 35 V HA 0.731 4.851 4.120 0.000 0.000 0.270 35 V C 0.565 176.472 176.094 -0.311 0.000 1.037 35 V CA -0.406 61.722 62.300 -0.286 0.000 0.872 35 V CB 0.371 31.969 31.823 -0.376 0.000 1.002 35 V HN 1.076 nan 8.190 nan 0.000 0.464 36 G N 4.011 112.664 108.800 -0.246 0.000 3.067 36 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 36 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 36 G C -0.144 174.634 174.900 -0.204 0.000 1.119 36 G CA -0.264 44.692 45.100 -0.240 0.000 0.790 36 G HN 1.474 nan 8.290 nan 0.000 0.605 37 A N 1.636 124.324 122.820 -0.220 0.000 2.713 37 A HA 0.775 5.095 4.320 0.000 0.000 0.296 37 A C 1.463 178.863 177.584 -0.307 0.000 1.255 37 A CA 1.183 53.088 52.037 -0.221 0.000 0.955 37 A CB -0.197 18.668 19.000 -0.226 0.000 1.149 37 A HN 2.139 nan 8.150 nan 0.000 0.538 38 G N -1.174 107.481 108.800 -0.241 0.000 2.489 38 G HA2 0.360 4.320 3.960 0.000 0.000 0.271 38 G HA3 0.360 4.320 3.960 0.000 0.000 0.271 38 G C 0.610 175.511 174.900 0.002 0.000 1.427 38 G CA -0.384 44.574 45.100 -0.237 0.000 1.057 38 G HN 0.179 nan 8.290 nan 0.000 0.532 39 F N 0.708 120.793 119.950 0.225 0.000 2.126 39 F HA -0.101 4.426 4.527 0.000 0.000 0.299 39 F C 3.044 178.929 175.800 0.142 0.000 1.096 39 F CA 1.803 59.985 58.000 0.303 0.000 1.255 39 F CB -0.207 38.945 39.000 0.253 0.000 0.997 39 F HN 0.339 nan 8.300 nan 0.000 0.479 40 A N 0.206 123.179 122.820 0.255 0.000 1.845 40 A HA -0.111 4.209 4.320 0.000 0.000 0.215 40 A C 2.546 180.160 177.584 0.050 0.000 1.195 40 A CA 1.946 54.063 52.037 0.133 0.000 0.616 40 A CB -1.635 17.415 19.000 0.084 0.000 0.832 40 A HN 0.402 nan 8.150 nan 0.000 0.443 41 G N -1.060 107.737 108.800 -0.006 0.000 2.418 41 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 41 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 41 G C 1.815 176.688 174.900 -0.046 0.000 1.158 41 G CA 1.338 46.402 45.100 -0.060 0.000 0.771 41 G HN 0.495 nan 8.290 nan 0.000 0.545 42 S N -0.088 115.612 115.700 -0.001 0.000 2.387 42 S HA -0.058 4.412 4.470 0.000 0.000 0.226 42 S C 2.473 177.045 174.600 -0.047 0.000 1.026 42 S CA 0.931 59.128 58.200 -0.006 0.000 0.972 42 S CB -0.105 63.172 63.200 0.129 0.000 0.814 42 S HN 0.172 nan 8.310 nan 0.000 0.477 43 V N 1.916 121.836 119.914 0.010 0.000 2.358 43 V HA -0.105 4.015 4.120 0.000 0.000 0.246 43 V C 2.130 178.166 176.094 -0.098 0.000 1.047 43 V CA 1.436 63.736 62.300 -0.000 0.000 1.035 43 V CB -0.589 31.254 31.823 0.034 0.000 0.658 43 V HN 0.394 nan 8.190 nan 0.000 0.452 44 L N -0.122 121.047 121.223 -0.091 0.000 2.141 44 L HA -0.091 4.249 4.340 0.000 0.000 0.209 44 L C 2.651 179.409 176.870 -0.186 0.000 1.094 44 L CA 1.327 56.081 54.840 -0.143 0.000 0.763 44 L CB -0.648 41.358 42.059 -0.089 0.000 0.908 44 L HN 0.341 nan 8.230 nan 0.000 0.437 45 A N -0.531 122.206 122.820 -0.138 0.000 1.902 45 A HA -0.231 4.089 4.320 0.000 0.000 0.217 45 A C 2.331 179.836 177.584 -0.131 0.000 1.181 45 A CA 1.707 53.668 52.037 -0.125 0.000 0.623 45 A CB -0.436 18.504 19.000 -0.099 0.000 0.818 45 A HN 0.389 nan 8.150 nan 0.000 0.443 46 E N 0.030 120.143 120.200 -0.144 0.000 2.047 46 E HA -0.193 4.157 4.350 0.000 0.000 0.191 46 E C 2.223 178.726 176.600 -0.161 0.000 0.987 46 E CA 0.890 57.212 56.400 -0.130 0.000 0.799 46 E CB -0.245 29.360 29.700 -0.159 0.000 0.752 46 E HN 0.408 nan 8.360 nan 0.000 0.449 47 R N 0.273 120.580 120.500 -0.321 0.000 2.070 47 R HA -0.106 4.234 4.340 0.000 0.000 0.233 47 R C 2.438 178.375 176.300 -0.604 0.000 1.137 47 R CA 0.649 56.311 56.100 -0.731 0.000 0.945 47 R CB -0.951 28.439 30.300 -1.518 0.000 0.845 47 R HN 0.256 nan 8.270 nan 0.000 0.430 48 L N 0.651 121.649 121.223 -0.374 0.000 2.083 48 L HA -0.079 4.261 4.340 0.000 0.000 0.209 48 L C 2.484 179.356 176.870 0.004 0.000 1.083 48 L CA 1.827 56.622 54.840 -0.076 0.000 0.752 48 L CB -1.609 40.325 42.059 -0.208 0.000 0.899 48 L HN 0.147 nan 8.230 nan 0.000 0.433 49 A N -0.253 122.545 122.820 -0.035 0.000 1.902 49 A HA -0.206 4.114 4.320 0.000 0.000 0.217 49 A C 2.489 180.093 177.584 0.033 0.000 1.181 49 A CA 2.003 54.051 52.037 0.019 0.000 0.623 49 A CB -0.679 18.322 19.000 0.001 0.000 0.818 49 A HN 0.560 nan 8.150 nan 0.000 0.443 50 S N 0.176 115.880 115.700 0.007 0.000 2.453 50 S HA -0.090 4.380 4.470 0.000 0.000 0.231 50 S C 1.719 176.363 174.600 0.073 0.000 1.005 50 S CA 1.422 59.642 58.200 0.034 0.000 0.949 50 S CB -0.631 62.582 63.200 0.020 0.000 0.774 50 S HN 0.893 nan 8.310 nan 0.000 0.510 51 S N -0.160 115.604 115.700 0.107 0.000 2.575 51 S HA 0.509 4.979 4.470 0.000 0.000 0.215 51 S C 1.409 176.086 174.600 0.127 0.000 0.966 51 S CA 0.267 58.560 58.200 0.154 0.000 0.911 51 S CB -0.284 63.072 63.200 0.261 0.000 0.780 51 S HN 1.479 nan 8.310 nan 0.000 0.514 52 G N 0.772 109.636 108.800 0.108 0.000 2.144 52 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 52 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 52 G C -0.273 174.700 174.900 0.123 0.000 0.988 52 G CA -0.361 44.798 45.100 0.099 0.000 0.659 52 G HN 0.489 nan 8.290 nan 0.000 0.522 53 Q N 0.187 120.081 119.800 0.156 0.000 2.261 53 Q HA 0.451 4.791 4.340 0.000 0.000 0.252 53 Q C 0.637 176.763 176.000 0.210 0.000 0.915 53 Q CA -0.303 55.629 55.803 0.215 0.000 0.915 53 Q CB 1.066 29.994 28.738 0.317 0.000 1.204 53 Q HN 0.486 nan 8.270 nan 0.000 0.421 54 R N 0.759 121.401 120.500 0.236 0.000 2.347 54 R HA 0.363 4.703 4.340 0.000 0.000 0.304 54 R C -0.498 176.043 176.300 0.402 0.000 1.072 54 R CA -0.173 56.097 56.100 0.284 0.000 0.980 54 R CB 0.652 31.093 30.300 0.236 0.000 0.986 54 R HN 0.252 nan 8.270 nan 0.000 0.448 55 V N 5.068 125.172 119.914 0.316 0.000 2.540 55 V HA 0.309 4.430 4.120 0.000 0.000 0.302 55 V C -0.870 175.175 176.094 -0.083 0.000 1.035 55 V CA -0.926 61.472 62.300 0.163 0.000 0.873 55 V CB 1.786 33.648 31.823 0.065 0.000 0.992 55 V HN 0.475 nan 8.190 nan 0.000 0.428 56 L N 6.231 127.189 121.223 -0.441 0.000 2.298 56 L HA 0.657 4.997 4.340 0.000 0.000 0.284 56 L C -0.667 175.985 176.870 -0.363 0.000 1.013 56 L CA 0.052 54.475 54.840 -0.695 0.000 0.824 56 L CB 1.109 42.342 42.059 -1.376 0.000 1.221 56 L HN 0.680 nan 8.230 nan 0.000 0.418 57 I N 5.469 125.888 120.570 -0.252 0.000 2.377 57 I HA 0.569 4.739 4.170 0.000 0.000 0.293 57 I C -1.260 174.744 176.117 -0.188 0.000 0.987 57 I CA -0.591 60.592 61.300 -0.195 0.000 1.185 57 I CB 1.718 39.630 38.000 -0.147 0.000 1.341 57 I HN 0.497 nan 8.210 nan 0.000 0.455 58 V N 7.390 127.194 119.914 -0.184 0.000 2.769 58 V HA 0.618 4.738 4.120 0.000 0.000 0.312 58 V C -1.292 174.709 176.094 -0.154 0.000 1.061 58 V CA -0.250 61.956 62.300 -0.156 0.000 0.931 58 V CB 2.078 33.819 31.823 -0.137 0.000 1.010 58 V HN 0.791 nan 8.190 nan 0.000 0.433 59 D N 3.643 123.952 120.400 -0.152 0.000 2.857 59 D HA 0.313 4.953 4.640 0.000 0.000 0.227 59 D C 0.614 176.820 176.300 -0.157 0.000 1.192 59 D CA -0.527 53.368 54.000 -0.175 0.000 0.857 59 D CB 2.299 42.955 40.800 -0.240 0.000 1.645 59 D HN 0.681 nan 8.370 nan 0.000 0.482 60 R N 2.549 122.967 120.500 -0.137 0.000 2.235 60 R HA 0.074 4.414 4.340 0.000 0.000 0.213 60 R C 0.300 176.506 176.300 -0.157 0.000 1.059 60 R CA 0.180 56.212 56.100 -0.113 0.000 0.997 60 R CB 0.229 30.486 30.300 -0.072 0.000 0.884 60 R HN 0.206 nan 8.270 nan 0.000 0.462 61 R N 1.367 121.718 120.500 -0.249 0.000 2.637 61 R HA 0.126 4.466 4.340 0.000 0.000 0.269 61 R C -1.841 174.237 176.300 -0.369 0.000 1.089 61 R CA -1.625 54.259 56.100 -0.360 0.000 1.177 61 R CB 0.385 30.306 30.300 -0.632 0.000 1.091 61 R HN 0.057 nan 8.270 nan 0.000 0.540 62 P HA 0.077 nan 4.420 nan 0.000 0.257 62 P C -1.267 175.905 177.300 -0.214 0.000 1.325 62 P CA 0.359 63.335 63.100 -0.206 0.000 0.850 62 P CB 0.107 31.748 31.700 -0.098 0.000 1.324 63 H N -1.542 117.352 119.070 -0.293 0.000 3.008 63 H HA 0.581 5.137 4.556 0.000 0.000 0.354 63 H C 0.060 175.164 175.328 -0.374 0.000 1.252 63 H CA -1.521 54.285 56.048 -0.405 0.000 1.117 63 H CB 0.277 29.498 29.762 -0.901 0.000 1.857 63 H HN -0.176 nan 8.280 nan 0.000 0.547 64 I N -1.897 118.626 120.570 -0.077 0.000 3.244 64 I HA 0.665 4.835 4.170 0.000 0.000 0.314 64 I C 1.147 177.145 176.117 -0.199 0.000 1.043 64 I CA -0.374 60.832 61.300 -0.157 0.000 1.099 64 I CB 0.732 38.653 38.000 -0.131 0.000 1.449 64 I HN 1.081 nan 8.210 nan 0.000 0.625 65 G N 0.374 108.773 108.800 -0.669 0.000 2.175 65 G HA2 -0.020 3.940 3.960 0.000 0.000 0.244 65 G HA3 -0.020 3.940 3.960 0.000 0.000 0.244 65 G C 0.906 175.347 174.900 -0.764 0.000 0.982 65 G CA 0.241 44.561 45.100 -1.299 0.000 0.641 65 G HN 2.102 nan 8.290 nan 0.000 0.527 66 G N 0.693 109.245 108.800 -0.412 0.000 2.614 66 G HA2 -0.383 3.577 3.960 0.000 0.000 0.303 66 G HA3 -0.383 3.577 3.960 0.000 0.000 0.303 66 G C 0.901 175.639 174.900 -0.270 0.000 1.270 66 G CA 0.986 45.914 45.100 -0.287 0.000 0.988 66 G HN 1.075 nan 8.290 nan 0.000 0.551 67 N N 1.044 119.593 118.700 -0.252 0.000 2.381 67 N HA 0.111 4.851 4.740 0.000 0.000 0.182 67 N C 2.176 177.449 175.510 -0.394 0.000 1.025 67 N CA 1.686 54.564 53.050 -0.287 0.000 0.888 67 N CB -0.409 38.088 38.487 0.017 0.000 0.965 67 N HN 0.928 nan 8.380 nan 0.000 0.438 68 A N -0.615 121.951 122.820 -0.423 0.000 2.275 68 A HA 0.022 4.342 4.320 0.000 0.000 0.212 68 A C 0.327 177.594 177.584 -0.529 0.000 1.201 68 A CA -0.458 51.145 52.037 -0.724 0.000 0.843 68 A CB -0.527 18.278 19.000 -0.325 0.000 0.873 68 A HN 0.300 nan 8.150 nan 0.000 0.492 69 Y N 2.561 122.601 120.300 -0.433 0.000 2.712 69 Y HA 0.261 4.811 4.550 0.000 0.000 0.333 69 Y C -0.080 175.617 175.900 -0.339 0.000 1.225 69 Y CA -0.100 57.781 58.100 -0.365 0.000 1.499 69 Y CB 0.306 38.495 38.460 -0.451 0.000 1.288 69 Y HN 0.527 nan 8.280 nan 0.000 0.575 70 D N 4.228 124.098 120.400 -0.883 0.000 2.477 70 D HA 0.603 5.243 4.640 0.000 0.000 0.234 70 D C -1.120 174.563 176.300 -1.028 0.000 1.048 70 D CA -0.575 52.942 54.000 -0.806 0.000 0.959 70 D CB 1.179 41.745 40.800 -0.390 0.000 1.408 70 D HN 0.755 nan 8.370 nan 0.000 0.496 71 C N -2.006 116.869 119.300 -0.709 0.000 3.312 71 C HA 0.671 5.131 4.460 0.000 0.000 0.332 71 C C -1.413 173.346 174.990 -0.385 0.000 1.340 71 C CA -1.163 57.565 59.018 -0.484 0.000 1.265 71 C CB -0.137 27.367 27.740 -0.393 0.000 1.563 71 C HN 0.624 nan 8.230 nan 0.000 0.471 72 Y N 2.246 122.427 120.300 -0.199 0.000 2.316 72 Y HA 0.446 4.996 4.550 0.000 0.000 0.331 72 Y C 1.069 176.883 175.900 -0.143 0.000 1.083 72 Y CA 0.722 58.732 58.100 -0.150 0.000 1.206 72 Y CB 0.823 39.228 38.460 -0.091 0.000 1.195 72 Y HN 0.870 nan 8.280 nan 0.000 0.497 73 D N 0.092 120.470 120.400 -0.036 0.000 2.440 73 D HA 0.014 4.654 4.640 0.000 0.000 0.269 73 D C 0.371 176.665 176.300 -0.009 0.000 1.249 73 D CA -0.313 53.646 54.000 -0.068 0.000 1.055 73 D CB 0.459 41.184 40.800 -0.124 0.000 1.104 73 D HN 0.404 nan 8.370 nan 0.000 0.561 74 D N -0.838 119.548 120.400 -0.023 0.000 2.182 74 D HA -0.090 4.550 4.640 0.000 0.000 0.201 74 D C 1.594 177.909 176.300 0.024 0.000 0.986 74 D CA 1.841 55.841 54.000 -0.000 0.000 0.847 74 D CB -0.398 40.398 40.800 -0.008 0.000 0.942 74 D HN 0.530 nan 8.370 nan 0.000 0.467 75 A N -0.721 122.109 122.820 0.016 0.000 2.251 75 A HA 0.446 4.766 4.320 0.000 0.000 0.209 75 A C 1.693 179.367 177.584 0.150 0.000 1.187 75 A CA 0.929 52.998 52.037 0.055 0.000 0.823 75 A CB -0.025 18.964 19.000 -0.019 0.000 0.846 75 A HN 0.228 nan 8.150 nan 0.000 0.486 76 G N -1.293 107.584 108.800 0.128 0.000 2.132 76 G HA2 -0.162 3.798 3.960 0.000 0.000 0.228 76 G HA3 -0.162 3.798 3.960 0.000 0.000 0.228 76 G C 0.001 175.055 174.900 0.256 0.000 1.000 76 G CA 0.090 45.334 45.100 0.241 0.000 0.693 76 G HN 0.787 nan 8.290 nan 0.000 0.515 77 V N 1.188 121.091 119.914 -0.018 0.000 2.407 77 V HA 0.579 4.699 4.120 0.000 0.000 0.278 77 V C 0.804 176.758 176.094 -0.235 0.000 1.037 77 V CA -0.900 61.304 62.300 -0.160 0.000 0.900 77 V CB 1.632 33.277 31.823 -0.297 0.000 0.983 77 V HN 0.436 nan 8.190 nan 0.000 0.459 78 L N 7.872 128.843 121.223 -0.421 0.000 2.500 78 L HA 0.397 4.737 4.340 0.000 0.000 0.272 78 L C -0.163 176.373 176.870 -0.557 0.000 1.149 78 L CA 0.830 55.224 54.840 -0.744 0.000 0.897 78 L CB -0.289 41.321 42.059 -0.749 0.000 1.178 78 L HN 0.655 nan 8.230 nan 0.000 0.473 79 I N 0.907 121.077 120.570 -0.666 0.000 3.108 79 I HA 0.526 4.696 4.170 0.000 0.000 0.312 79 I C -0.997 174.618 176.117 -0.837 0.000 1.095 79 I CA -0.893 59.722 61.300 -1.143 0.000 1.000 79 I CB 2.132 39.606 38.000 -0.877 0.000 1.229 79 I HN 0.539 nan 8.210 nan 0.000 0.454 80 H N 1.940 120.191 119.070 -1.365 0.000 2.638 80 H HA 0.297 4.853 4.556 0.000 0.000 0.303 80 H C -2.125 172.980 175.328 -0.372 0.000 1.034 80 H CA -1.958 53.749 56.048 -0.567 0.000 1.225 80 H CB 1.248 30.930 29.762 -0.133 0.000 1.394 80 H HN 0.430 nan 8.280 nan 0.000 0.477 81 P HA -0.193 nan 4.420 nan 0.000 0.219 81 P C -0.089 176.733 177.300 -0.797 0.000 1.146 81 P CA 1.411 64.174 63.100 -0.562 0.000 0.808 81 P CB 0.079 31.309 31.700 -0.783 0.000 0.779 82 Y N -0.943 119.085 120.300 -0.453 0.000 2.756 82 Y HA 0.533 5.083 4.550 0.000 0.000 0.300 82 Y C 1.320 176.817 175.900 -0.671 0.000 1.113 82 Y CA -0.182 57.344 58.100 -0.957 0.000 1.291 82 Y CB -0.097 38.121 38.460 -0.403 0.000 1.175 82 Y HN -0.079 nan 8.280 nan 0.000 0.534 83 G N 1.321 109.956 108.800 -0.274 0.000 2.699 83 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 83 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 83 G C -3.104 172.118 174.900 0.537 0.000 1.301 83 G CA -1.526 43.730 45.100 0.259 0.000 0.816 83 G HN -0.003 nan 8.290 nan 0.000 0.595 84 P HA 0.241 nan 4.420 nan 0.000 0.267 84 P C -0.674 176.927 177.300 0.503 0.000 1.209 84 P CA 0.422 63.817 63.100 0.492 0.000 0.763 84 P CB 0.357 32.142 31.700 0.143 0.000 0.816 85 H N 3.017 122.470 119.070 0.639 0.000 2.685 85 H HA 0.443 4.999 4.556 0.000 0.000 0.307 85 H C -0.147 175.492 175.328 0.518 0.000 1.017 85 H CA -0.418 55.856 56.048 0.376 0.000 1.237 85 H CB 0.180 29.946 29.762 0.008 0.000 1.409 85 H HN 0.239 nan 8.280 nan 0.000 0.488 86 I N 3.720 124.563 120.570 0.455 0.000 2.330 86 I HA 0.113 4.283 4.170 0.000 0.000 0.289 86 I C -0.254 176.160 176.117 0.496 0.000 1.001 86 I CA -0.525 61.073 61.300 0.497 0.000 1.193 86 I CB 0.330 38.547 38.000 0.362 0.000 1.345 86 I HN 0.408 nan 8.210 nan 0.000 0.461 87 F N 7.668 127.890 119.950 0.453 0.000 2.456 87 F HA 0.462 4.989 4.527 0.000 0.000 0.358 87 F C 0.155 176.073 175.800 0.197 0.000 1.095 87 F CA 0.179 58.364 58.000 0.309 0.000 1.216 87 F CB 0.115 39.382 39.000 0.444 0.000 1.125 87 F HN 0.672 nan 8.300 nan 0.000 0.549 88 H N 1.601 120.076 119.070 -0.990 0.000 3.029 88 H HA 0.615 5.171 4.556 0.000 0.000 0.358 88 H C -1.227 173.587 175.328 -0.858 0.000 1.129 88 H CA -0.978 54.610 56.048 -0.766 0.000 1.230 88 H CB 1.731 31.044 29.762 -0.749 0.000 1.827 88 H HN 0.592 nan 8.280 nan 0.000 0.530 89 T N 0.953 115.250 114.554 -0.429 0.000 2.853 89 T HA 0.268 4.618 4.350 0.000 0.000 0.311 89 T C -0.419 174.282 174.700 0.001 0.000 1.307 89 T CA -0.781 61.163 62.100 -0.259 0.000 1.019 89 T CB 1.379 70.124 68.868 -0.205 0.000 1.264 89 T HN 0.757 nan 8.240 nan 0.000 0.497 90 N N 0.833 119.539 118.700 0.010 0.000 2.254 90 N HA 0.157 4.897 4.740 0.000 0.000 0.190 90 N C -0.224 175.379 175.510 0.155 0.000 1.107 90 N CA 0.081 53.166 53.050 0.060 0.000 0.869 90 N CB 0.587 39.071 38.487 -0.005 0.000 0.983 90 N HN 0.434 nan 8.380 nan 0.000 0.487 91 S N 0.986 116.760 115.700 0.123 0.000 2.430 91 S HA 0.158 4.628 4.470 0.000 0.000 0.289 91 S C 1.274 175.930 174.600 0.093 0.000 1.143 91 S CA -0.529 57.732 58.200 0.102 0.000 1.067 91 S CB 2.449 65.674 63.200 0.042 0.000 0.964 91 S HN 0.196 nan 8.310 nan 0.000 0.485 92 K N 2.915 123.376 120.400 0.101 0.000 2.097 92 K HA -0.172 4.148 4.320 0.000 0.000 0.205 92 K C 1.478 178.058 176.600 -0.033 0.000 1.050 92 K CA 1.768 58.012 56.287 -0.071 0.000 0.938 92 K CB -0.083 32.474 32.500 0.096 0.000 0.718 92 K HN 0.751 nan 8.250 nan 0.000 0.442 93 D N 0.334 120.756 120.400 0.036 0.000 2.117 93 D HA -0.146 4.494 4.640 0.000 0.000 0.198 93 D C 1.951 178.313 176.300 0.103 0.000 0.982 93 D CA 1.063 55.099 54.000 0.061 0.000 0.828 93 D CB -0.554 40.278 40.800 0.054 0.000 0.967 93 D HN 0.122 nan 8.370 nan 0.000 0.464 94 V N 0.475 120.454 119.914 0.108 0.000 2.295 94 V HA -0.202 3.918 4.120 0.000 0.000 0.246 94 V C 2.431 178.670 176.094 0.242 0.000 1.049 94 V CA 1.680 64.090 62.300 0.184 0.000 1.024 94 V CB -0.902 31.025 31.823 0.174 0.000 0.648 94 V HN 0.094 nan 8.190 nan 0.000 0.447 95 F N 1.011 120.957 119.950 -0.006 0.000 2.126 95 F HA -0.205 4.322 4.527 0.000 0.000 0.299 95 F C 2.471 178.231 175.800 -0.067 0.000 1.096 95 F CA 2.127 60.049 58.000 -0.132 0.000 1.255 95 F CB -0.057 38.581 39.000 -0.605 0.000 0.997 95 F HN 0.207 nan 8.300 nan 0.000 0.479 96 E N -1.052 119.103 120.200 -0.075 0.000 2.106 96 E HA -0.255 4.095 4.350 0.000 0.000 0.192 96 E C 1.949 178.512 176.600 -0.062 0.000 0.984 96 E CA 1.299 57.638 56.400 -0.101 0.000 0.806 96 E CB -0.562 29.131 29.700 -0.013 0.000 0.750 96 E HN 0.612 nan 8.360 nan 0.000 0.458 97 Y N 1.577 121.846 120.300 -0.052 0.000 2.097 97 Y HA -0.269 4.282 4.550 0.000 0.000 0.282 97 Y C 2.039 177.959 175.900 0.032 0.000 1.152 97 Y CA 1.298 59.399 58.100 0.002 0.000 1.136 97 Y CB -0.289 38.216 38.460 0.074 0.000 0.975 97 Y HN -0.027 nan 8.280 nan 0.000 0.498 98 L N -0.022 121.217 121.223 0.028 0.000 2.187 98 L HA -0.197 4.143 4.340 0.000 0.000 0.213 98 L C 2.505 179.278 176.870 -0.161 0.000 1.100 98 L CA 1.826 56.662 54.840 -0.005 0.000 0.765 98 L CB -1.389 40.725 42.059 0.091 0.000 0.904 98 L HN 0.228 nan 8.230 nan 0.000 0.437 99 S N -0.920 114.670 115.700 -0.183 0.000 2.474 99 S HA -0.117 4.353 4.470 0.000 0.000 0.235 99 S C 1.894 176.264 174.600 -0.384 0.000 0.997 99 S CA 0.565 58.652 58.200 -0.188 0.000 0.949 99 S CB -0.186 62.926 63.200 -0.145 0.000 0.766 99 S HN 0.454 nan 8.310 nan 0.000 0.517 100 R N -0.086 120.041 120.500 -0.622 0.000 2.193 100 R HA -0.011 4.329 4.340 0.000 0.000 0.229 100 R C 0.664 176.316 176.300 -1.080 0.000 1.110 100 R CA 1.091 56.617 56.100 -0.957 0.000 0.988 100 R CB -0.244 29.205 30.300 -1.418 0.000 0.871 100 R HN 0.460 nan 8.270 nan 0.000 0.458 101 F N -1.312 118.410 119.950 -0.380 0.000 2.706 101 F HA 0.286 4.813 4.527 0.000 0.000 0.313 101 F C 0.451 176.010 175.800 -0.402 0.000 1.096 101 F CA -0.346 57.433 58.000 -0.367 0.000 1.219 101 F CB 1.248 40.005 39.000 -0.405 0.000 1.051 101 F HN -0.225 nan 8.300 nan 0.000 0.568 102 T N -0.406 113.909 114.554 -0.399 0.000 2.893 102 T HA 0.286 4.636 4.350 0.000 0.000 0.337 102 T C -1.045 173.233 174.700 -0.703 0.000 1.587 102 T CA -0.588 61.188 62.100 -0.540 0.000 1.066 102 T CB 1.391 69.810 68.868 -0.749 0.000 1.414 102 T HN 0.054 nan 8.240 nan 0.000 0.488 103 E N 0.797 120.656 120.200 -0.569 0.000 2.561 103 E HA 0.594 4.944 4.350 0.000 0.000 0.254 103 E C -1.056 175.130 176.600 -0.691 0.000 1.213 103 E CA -0.566 55.544 56.400 -0.484 0.000 0.995 103 E CB 0.973 30.543 29.700 -0.217 0.000 1.233 103 E HN 0.506 nan 8.360 nan 0.000 0.556 104 W N 0.178 121.426 121.300 -0.086 0.000 2.915 104 W HA 0.388 5.048 4.660 0.000 0.000 0.337 104 W C -0.419 176.104 176.519 0.006 0.000 1.102 104 W CA -0.802 56.531 57.345 -0.020 0.000 1.224 104 W CB 1.283 30.810 29.460 0.112 0.000 1.416 104 W HN 0.145 nan 8.180 nan 0.000 0.503 105 R N 3.503 124.171 120.500 0.281 0.000 2.229 105 R HA 0.420 4.760 4.340 0.000 0.000 0.332 105 R C -2.551 173.932 176.300 0.304 0.000 0.989 105 R CA -1.713 54.516 56.100 0.214 0.000 0.842 105 R CB 1.026 31.395 30.300 0.115 0.000 1.119 105 R HN 0.095 nan 8.270 nan 0.000 0.456 106 P HA 0.003 nan 4.420 nan 0.000 0.267 106 P C -1.672 175.826 177.300 0.331 0.000 1.205 106 P CA 0.304 63.557 63.100 0.255 0.000 0.765 106 P CB 0.199 32.001 31.700 0.170 0.000 0.828 107 Y N 1.570 121.974 120.300 0.173 0.000 2.376 107 Y HA 0.266 4.816 4.550 0.000 0.000 0.321 107 Y C -1.529 174.492 175.900 0.201 0.000 1.189 107 Y CA -0.540 57.672 58.100 0.187 0.000 1.069 107 Y CB 1.662 40.257 38.460 0.226 0.000 1.292 107 Y HN 0.309 nan 8.280 nan 0.000 0.430 108 Q N 5.246 124.819 119.800 -0.379 0.000 2.381 108 Q HA 0.215 4.555 4.340 0.000 0.000 0.263 108 Q C -1.214 174.431 176.000 -0.592 0.000 1.030 108 Q CA -0.980 54.633 55.803 -0.317 0.000 0.772 108 Q CB 1.372 30.033 28.738 -0.129 0.000 1.232 108 Q HN 0.688 nan 8.270 nan 0.000 0.476 109 H N 2.578 121.268 119.070 -0.633 0.000 2.897 109 H HA 0.154 4.710 4.556 0.000 0.000 0.347 109 H C -0.697 174.483 175.328 -0.248 0.000 1.068 109 H CA 0.761 56.551 56.048 -0.430 0.000 1.426 109 H CB 0.520 30.315 29.762 0.056 0.000 1.410 109 H HN 0.423 nan 8.280 nan 0.000 0.597 110 R N 3.347 123.496 120.500 -0.586 0.000 2.575 110 R HA 0.490 4.830 4.340 0.000 0.000 0.293 110 R C -1.427 174.499 176.300 -0.624 0.000 0.983 110 R CA -1.037 54.782 56.100 -0.470 0.000 0.887 110 R CB 2.137 32.272 30.300 -0.276 0.000 1.184 110 R HN 0.325 nan 8.270 nan 0.000 0.445 111 V N 3.982 123.604 119.914 -0.486 0.000 2.555 111 V HA 0.467 4.587 4.120 0.000 0.000 0.302 111 V C -0.824 175.111 176.094 -0.265 0.000 1.038 111 V CA -0.951 61.072 62.300 -0.460 0.000 0.887 111 V CB 1.911 33.364 31.823 -0.616 0.000 0.991 111 V HN 0.437 nan 8.190 nan 0.000 0.434 112 L N 3.410 124.483 121.223 -0.249 0.000 2.329 112 L HA 0.836 5.176 4.340 0.000 0.000 0.279 112 L C 0.293 177.049 176.870 -0.189 0.000 1.014 112 L CA -0.467 54.265 54.840 -0.180 0.000 0.814 112 L CB 1.588 43.543 42.059 -0.174 0.000 1.257 112 L HN 0.822 nan 8.230 nan 0.000 0.424 113 A N 1.792 124.545 122.820 -0.113 0.000 2.292 113 A HA 0.607 4.927 4.320 0.000 0.000 0.319 113 A C -0.067 177.401 177.584 -0.193 0.000 1.206 113 A CA -0.398 51.555 52.037 -0.140 0.000 0.835 113 A CB 0.850 19.858 19.000 0.013 0.000 1.164 113 A HN 0.614 nan 8.150 nan 0.000 0.505 114 S N 2.076 117.594 115.700 -0.303 0.000 2.400 114 S HA 0.505 4.975 4.470 0.000 0.000 0.295 114 S C -0.675 173.809 174.600 -0.193 0.000 1.113 114 S CA -0.264 57.796 58.200 -0.232 0.000 1.064 114 S CB -0.519 62.516 63.200 -0.274 0.000 0.990 114 S HN 0.739 nan 8.310 nan 0.000 0.502 115 V N 5.054 124.845 119.914 -0.205 0.000 2.733 115 V HA 0.350 4.470 4.120 0.000 0.000 0.306 115 V C -0.690 175.301 176.094 -0.172 0.000 1.084 115 V CA -0.814 61.319 62.300 -0.278 0.000 0.905 115 V CB 1.912 33.390 31.823 -0.575 0.000 1.010 115 V HN 0.894 nan 8.190 nan 0.000 0.424 116 D N 3.746 124.066 120.400 -0.134 0.000 2.751 116 D HA -0.185 4.455 4.640 0.000 0.000 0.233 116 D C 1.340 177.607 176.300 -0.054 0.000 1.149 116 D CA 1.979 55.930 54.000 -0.081 0.000 0.682 116 D CB -1.084 39.669 40.800 -0.078 0.000 1.068 116 D HN 1.556 nan 8.370 nan 0.000 0.429 117 G N -0.703 108.071 108.800 -0.043 0.000 2.166 117 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 117 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 117 G C 0.209 175.100 174.900 -0.017 0.000 0.986 117 G CA 0.971 46.063 45.100 -0.014 0.000 0.683 117 G HN 0.544 nan 8.290 nan 0.000 0.527 118 Q N -1.210 118.567 119.800 -0.039 0.000 2.351 118 Q HA 0.744 5.084 4.340 0.000 0.000 0.273 118 Q C -0.032 175.935 176.000 -0.055 0.000 1.077 118 Q CA -0.954 54.826 55.803 -0.038 0.000 0.843 118 Q CB 1.853 30.567 28.738 -0.040 0.000 1.367 118 Q HN 0.252 nan 8.270 nan 0.000 0.449 119 L N 2.502 123.694 121.223 -0.051 0.000 2.262 119 L HA 0.390 4.730 4.340 0.000 0.000 0.288 119 L C -1.186 175.652 176.870 -0.052 0.000 1.035 119 L CA -0.579 54.218 54.840 -0.072 0.000 0.820 119 L CB 0.356 42.367 42.059 -0.080 0.000 1.204 119 L HN 0.253 nan 8.230 nan 0.000 0.424 120 L N 5.763 126.970 121.223 -0.028 0.000 2.354 120 L HA 0.629 4.969 4.340 0.000 0.000 0.269 120 L C -2.245 174.633 176.870 0.012 0.000 1.005 120 L CA -2.390 52.462 54.840 0.019 0.000 0.819 120 L CB 1.710 43.843 42.059 0.123 0.000 1.311 120 L HN 0.222 nan 8.230 nan 0.000 0.423 121 P HA 0.212 nan 4.420 nan 0.000 0.264 121 P C -0.913 176.343 177.300 -0.073 0.000 1.193 121 P CA 0.124 63.184 63.100 -0.066 0.000 0.763 121 P CB 0.557 32.207 31.700 -0.084 0.000 0.810 122 I N 5.265 125.797 120.570 -0.062 0.000 2.498 122 I HA 0.486 4.656 4.170 0.000 0.000 0.290 122 I C -2.632 173.475 176.117 -0.016 0.000 1.032 122 I CA -3.443 57.811 61.300 -0.076 0.000 1.073 122 I CB 1.939 39.920 38.000 -0.031 0.000 1.251 122 I HN 0.178 nan 8.210 nan 0.000 0.426 123 P HA 0.090 nan 4.420 nan 0.000 0.266 123 P C -0.432 176.758 177.300 -0.184 0.000 1.193 123 P CA 0.234 63.223 63.100 -0.184 0.000 0.770 123 P CB 0.247 31.815 31.700 -0.220 0.000 0.836 124 I N 2.845 123.277 120.570 -0.229 0.000 2.741 124 I HA -0.064 4.106 4.170 0.000 0.000 0.288 124 I C 1.175 177.236 176.117 -0.093 0.000 1.192 124 I CA 0.818 61.956 61.300 -0.271 0.000 1.426 124 I CB -0.225 37.597 38.000 -0.297 0.000 1.367 124 I HN 0.546 nan 8.210 nan 0.000 0.563 125 N N 6.059 124.720 118.700 -0.066 0.000 3.229 125 N HA 0.246 4.986 4.740 0.000 0.000 0.315 125 N C 0.385 175.887 175.510 -0.014 0.000 1.520 125 N CA -0.885 52.160 53.050 -0.009 0.000 0.769 125 N CB 0.554 39.007 38.487 -0.056 0.000 1.766 125 N HN 0.408 nan 8.380 nan 0.000 0.618 126 L N -0.006 121.187 121.223 -0.049 0.000 1.997 126 L HA -0.205 4.135 4.340 0.000 0.000 0.216 126 L C 0.744 177.556 176.870 -0.097 0.000 1.074 126 L CA 2.350 57.130 54.840 -0.100 0.000 0.763 126 L CB -0.546 41.445 42.059 -0.112 0.000 0.890 126 L HN 0.551 nan 8.230 nan 0.000 0.434 127 D N -1.031 119.320 120.400 -0.081 0.000 2.144 127 D HA -0.142 4.498 4.640 0.000 0.000 0.200 127 D C 1.998 178.256 176.300 -0.071 0.000 0.978 127 D CA 1.676 55.632 54.000 -0.073 0.000 0.833 127 D CB -0.117 40.644 40.800 -0.065 0.000 0.961 127 D HN 0.398 nan 8.370 nan 0.000 0.470 128 T N 1.016 115.527 114.554 -0.073 0.000 2.684 128 T HA -0.112 4.238 4.350 0.000 0.000 0.267 128 T C 2.325 176.980 174.700 -0.075 0.000 1.036 128 T CA 0.948 63.005 62.100 -0.071 0.000 1.148 128 T CB -0.376 68.409 68.868 -0.138 0.000 0.863 128 T HN -0.016 nan 8.240 nan 0.000 0.436 129 V N 2.377 122.247 119.914 -0.073 0.000 2.270 129 V HA -0.171 3.949 4.120 0.000 0.000 0.245 129 V C 2.504 178.536 176.094 -0.104 0.000 1.043 129 V CA 1.547 63.800 62.300 -0.079 0.000 1.014 129 V CB -0.687 31.067 31.823 -0.115 0.000 0.645 129 V HN 0.408 nan 8.190 nan 0.000 0.447 130 N N 0.451 119.083 118.700 -0.113 0.000 2.061 130 N HA -0.180 4.560 4.740 0.000 0.000 0.193 130 N C 1.977 177.450 175.510 -0.062 0.000 1.030 130 N CA 1.630 54.627 53.050 -0.089 0.000 0.856 130 N CB -0.381 38.053 38.487 -0.088 0.000 1.023 130 N HN 0.477 nan 8.380 nan 0.000 0.424 131 R N -0.018 120.442 120.500 -0.067 0.000 2.115 131 R HA -0.010 4.330 4.340 0.000 0.000 0.226 131 R C 2.060 178.317 176.300 -0.072 0.000 1.100 131 R CA 0.487 56.554 56.100 -0.055 0.000 0.980 131 R CB -0.335 29.937 30.300 -0.046 0.000 0.875 131 R HN 0.137 nan 8.270 nan 0.000 0.445 132 L N -0.522 120.619 121.223 -0.137 0.000 2.056 132 L HA -0.126 4.214 4.340 0.000 0.000 0.207 132 L C 1.175 177.899 176.870 -0.242 0.000 1.078 132 L CA 1.798 56.488 54.840 -0.250 0.000 0.749 132 L CB -0.110 41.687 42.059 -0.437 0.000 0.901 132 L HN 0.081 nan 8.230 nan 0.000 0.433 133 Y N -0.318 119.982 120.300 0.001 0.000 2.458 133 Y HA 0.464 5.014 4.550 0.000 0.000 0.256 133 Y C 1.672 177.555 175.900 -0.028 0.000 1.159 133 Y CA -0.278 57.817 58.100 -0.007 0.000 1.261 133 Y CB -0.215 38.227 38.460 -0.030 0.000 1.119 133 Y HN 0.199 nan 8.280 nan 0.000 0.524 134 G N 1.024 109.871 108.800 0.078 0.000 2.198 134 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 134 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 134 G C -0.066 174.843 174.900 0.015 0.000 1.042 134 G CA 0.218 45.339 45.100 0.034 0.000 0.791 134 G HN 0.277 nan 8.290 nan 0.000 0.502 135 L N -0.898 120.322 121.223 -0.005 0.000 2.472 135 L HA 0.544 4.884 4.340 0.000 0.000 0.256 135 L C 1.040 177.873 176.870 -0.062 0.000 1.111 135 L CA -0.987 53.822 54.840 -0.053 0.000 0.800 135 L CB 0.697 42.679 42.059 -0.128 0.000 1.286 135 L HN 0.092 nan 8.230 nan 0.000 0.479 136 N N 1.005 119.662 118.700 -0.070 0.000 2.588 136 N HA 0.278 5.018 4.740 0.000 0.000 0.298 136 N C -0.914 174.556 175.510 -0.067 0.000 1.718 136 N CA -0.113 52.902 53.050 -0.059 0.000 0.888 136 N CB 0.813 39.278 38.487 -0.036 0.000 1.389 136 N HN 0.371 nan 8.380 nan 0.000 0.491 137 L N 1.324 122.483 121.223 -0.107 0.000 2.483 137 L HA 0.105 4.445 4.340 0.000 0.000 0.276 137 L C 1.646 178.471 176.870 -0.076 0.000 1.213 137 L CA 0.222 54.999 54.840 -0.104 0.000 0.843 137 L CB 0.093 42.043 42.059 -0.183 0.000 1.107 137 L HN 0.167 nan 8.230 nan 0.000 0.487 138 T N -1.395 113.142 114.554 -0.029 0.000 2.788 138 T HA 0.117 4.468 4.350 0.000 0.000 0.280 138 T C 1.189 175.838 174.700 -0.086 0.000 0.984 138 T CA -0.486 61.608 62.100 -0.010 0.000 0.972 138 T CB 1.315 70.258 68.868 0.125 0.000 1.039 138 T HN 0.538 nan 8.240 nan 0.000 0.530 139 S N 0.009 115.590 115.700 -0.198 0.000 2.383 139 S HA -0.035 4.435 4.470 0.000 0.000 0.229 139 S C 1.483 175.859 174.600 -0.373 0.000 1.030 139 S CA 1.232 59.219 58.200 -0.355 0.000 1.002 139 S CB -0.771 62.106 63.200 -0.538 0.000 0.829 139 S HN 0.657 nan 8.310 nan 0.000 0.467 140 F N 1.553 121.484 119.950 -0.033 0.000 2.234 140 F HA -0.040 4.487 4.527 0.000 0.000 0.299 140 F C 2.560 178.346 175.800 -0.024 0.000 1.087 140 F CA 0.722 58.709 58.000 -0.022 0.000 1.340 140 F CB -0.529 38.461 39.000 -0.017 0.000 1.031 140 F HN 0.203 nan 8.300 nan 0.000 0.500 141 Q N -0.496 119.368 119.800 0.105 0.000 2.212 141 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 141 Q C 2.430 178.423 176.000 -0.011 0.000 0.950 141 Q CA 0.839 56.672 55.803 0.050 0.000 0.863 141 Q CB -0.327 28.427 28.738 0.027 0.000 0.944 141 Q HN 0.317 nan 8.270 nan 0.000 0.465 142 V N 1.104 120.950 119.914 -0.114 0.000 2.626 142 V HA -0.270 3.850 4.120 0.000 0.000 0.252 142 V C 2.040 177.977 176.094 -0.262 0.000 1.067 142 V CA 2.027 64.165 62.300 -0.270 0.000 1.081 142 V CB -0.072 31.503 31.823 -0.412 0.000 0.686 142 V HN 0.378 nan 8.190 nan 0.000 0.468 143 E N -0.001 120.154 120.200 -0.075 0.000 2.051 143 E HA -0.254 4.096 4.350 0.000 0.000 0.192 143 E C 2.105 178.763 176.600 0.098 0.000 0.991 143 E CA 1.910 58.352 56.400 0.069 0.000 0.799 143 E CB -0.159 29.586 29.700 0.074 0.000 0.748 143 E HN 0.794 nan 8.360 nan 0.000 0.449 144 E N -0.151 120.093 120.200 0.074 0.000 2.077 144 E HA -0.198 4.153 4.350 0.000 0.000 0.193 144 E C 1.995 178.642 176.600 0.078 0.000 0.989 144 E CA 0.976 57.420 56.400 0.074 0.000 0.800 144 E CB -0.365 29.377 29.700 0.069 0.000 0.746 144 E HN 0.306 nan 8.360 nan 0.000 0.452 145 F N 1.498 121.405 119.950 -0.073 0.000 2.065 145 F HA -0.263 4.264 4.527 0.000 0.000 0.298 145 F C 1.958 177.770 175.800 0.019 0.000 1.112 145 F CA 1.446 59.395 58.000 -0.086 0.000 1.212 145 F CB -0.229 38.653 39.000 -0.198 0.000 0.975 145 F HN -0.126 nan 8.300 nan 0.000 0.476 146 F N 0.919 120.899 119.950 0.050 0.000 2.095 146 F HA -0.164 4.363 4.527 0.000 0.000 0.298 146 F C 2.709 178.430 175.800 -0.131 0.000 1.104 146 F CA 1.006 58.970 58.000 -0.060 0.000 1.232 146 F CB -1.783 37.245 39.000 0.046 0.000 0.987 146 F HN 0.106 nan 8.300 nan 0.000 0.475 147 A N -0.183 122.711 122.820 0.123 0.000 1.948 147 A HA -0.260 4.060 4.320 0.000 0.000 0.220 147 A C 2.378 179.939 177.584 -0.039 0.000 1.177 147 A CA 2.483 54.539 52.037 0.032 0.000 0.636 147 A CB -1.230 17.791 19.000 0.035 0.000 0.815 147 A HN 0.433 nan 8.150 nan 0.000 0.449 148 S N -0.643 114.998 115.700 -0.098 0.000 2.489 148 S HA 0.013 4.483 4.470 0.000 0.000 0.228 148 S C 1.439 175.927 174.600 -0.186 0.000 0.995 148 S CA 1.226 59.343 58.200 -0.138 0.000 0.934 148 S CB -0.426 62.683 63.200 -0.152 0.000 0.771 148 S HN 1.070 nan 8.310 nan 0.000 0.522 149 V N -2.152 117.623 119.914 -0.232 0.000 3.635 149 V HA 0.634 4.754 4.120 0.000 0.000 0.266 149 V C 1.014 177.047 176.094 -0.102 0.000 1.316 149 V CA -0.230 61.956 62.300 -0.191 0.000 1.060 149 V CB -0.947 30.716 31.823 -0.266 0.000 0.820 149 V HN 0.544 nan 8.190 nan 0.000 0.447 150 A N 1.355 124.125 122.820 -0.083 0.000 2.531 150 A HA 0.319 4.639 4.320 0.000 0.000 0.236 150 A C 0.305 177.845 177.584 -0.072 0.000 1.062 150 A CA 0.139 52.132 52.037 -0.073 0.000 0.760 150 A CB -0.237 18.726 19.000 -0.062 0.000 0.995 150 A HN 0.685 nan 8.150 nan 0.000 0.501 151 E N 1.081 121.232 120.200 -0.082 0.000 2.231 151 E HA 0.355 4.705 4.350 0.000 0.000 0.277 151 E C -0.449 176.104 176.600 -0.078 0.000 0.999 151 E CA -0.962 55.391 56.400 -0.078 0.000 0.827 151 E CB 1.156 30.802 29.700 -0.091 0.000 1.101 151 E HN 0.400 nan 8.360 nan 0.000 0.393 152 K N 1.298 121.659 120.400 -0.064 0.000 2.095 152 K HA 0.531 4.851 4.320 0.000 0.000 0.252 152 K C -1.261 175.302 176.600 -0.062 0.000 0.977 152 K CA -1.073 55.177 56.287 -0.061 0.000 0.900 152 K CB 1.587 34.058 32.500 -0.048 0.000 1.060 152 K HN 0.286 nan 8.250 nan 0.000 0.449 153 V N 3.348 123.225 119.914 -0.061 0.000 2.655 153 V HA 0.196 4.316 4.120 0.000 0.000 0.301 153 V C 0.713 176.777 176.094 -0.050 0.000 1.082 153 V CA -0.603 61.660 62.300 -0.062 0.000 0.899 153 V CB 1.766 33.543 31.823 -0.077 0.000 1.014 153 V HN 0.819 nan 8.190 nan 0.000 0.429 154 E N 1.895 122.070 120.200 -0.042 0.000 2.208 154 E HA -0.007 4.343 4.350 0.000 0.000 0.193 154 E C 0.275 176.855 176.600 -0.035 0.000 0.988 154 E CA 0.684 57.062 56.400 -0.035 0.000 0.828 154 E CB 0.421 30.103 29.700 -0.030 0.000 0.763 154 E HN 0.510 nan 8.360 nan 0.000 0.478 155 Q N 0.645 120.422 119.800 -0.038 0.000 2.269 155 Q HA 0.240 4.581 4.340 0.000 0.000 0.263 155 Q C -1.310 174.663 176.000 -0.044 0.000 0.983 155 Q CA -0.325 55.456 55.803 -0.036 0.000 0.777 155 Q CB 2.636 31.356 28.738 -0.030 0.000 1.273 155 Q HN -0.076 nan 8.270 nan 0.000 0.440 156 V N 4.632 124.517 119.914 -0.048 0.000 2.455 156 V HA 0.256 4.376 4.120 0.000 0.000 0.273 156 V C 0.945 177.011 176.094 -0.048 0.000 1.045 156 V CA 0.371 62.636 62.300 -0.057 0.000 0.976 156 V CB 0.746 32.530 31.823 -0.065 0.000 0.993 156 V HN 0.735 nan 8.190 nan 0.000 0.475 157 R N 1.919 122.390 120.500 -0.049 0.000 2.561 157 R HA 0.220 4.560 4.340 0.000 0.000 0.213 157 R C 0.563 176.837 176.300 -0.043 0.000 0.885 157 R CA -0.238 55.838 56.100 -0.039 0.000 1.002 157 R CB 0.222 30.503 30.300 -0.032 0.000 1.432 157 R HN 0.568 nan 8.270 nan 0.000 0.651 158 T N 0.185 114.709 114.554 -0.051 0.000 2.934 158 T HA 0.183 4.533 4.350 0.000 0.000 0.283 158 T C 0.975 175.643 174.700 -0.055 0.000 1.005 158 T CA -0.331 61.740 62.100 -0.049 0.000 1.041 158 T CB 1.919 70.759 68.868 -0.046 0.000 1.042 158 T HN -0.045 nan 8.240 nan 0.000 0.505 159 S N 0.758 116.436 115.700 -0.038 0.000 2.423 159 S HA -0.101 4.369 4.470 0.000 0.000 0.231 159 S C 1.950 176.554 174.600 0.006 0.000 1.014 159 S CA 1.025 59.212 58.200 -0.020 0.000 0.965 159 S CB -0.161 63.042 63.200 0.005 0.000 0.785 159 S HN 0.799 nan 8.310 nan 0.000 0.495 160 E N 1.142 121.350 120.200 0.012 0.000 2.031 160 E HA -0.204 4.146 4.350 0.000 0.000 0.193 160 E C 1.236 177.694 176.600 -0.237 0.000 0.994 160 E CA 1.508 57.844 56.400 -0.107 0.000 0.800 160 E CB -0.085 29.537 29.700 -0.130 0.000 0.752 160 E HN 0.326 nan 8.360 nan 0.000 0.447 161 D N 0.376 120.680 120.400 -0.160 0.000 2.116 161 D HA -0.182 4.458 4.640 0.000 0.000 0.193 161 D C 2.144 178.346 176.300 -0.163 0.000 0.998 161 D CA 1.995 55.901 54.000 -0.156 0.000 0.836 161 D CB -0.433 40.303 40.800 -0.107 0.000 0.951 161 D HN 0.286 nan 8.370 nan 0.000 0.449 162 V N -0.325 119.500 119.914 -0.149 0.000 2.490 162 V HA -0.168 3.952 4.120 0.000 0.000 0.250 162 V C 2.480 178.443 176.094 -0.218 0.000 1.061 162 V CA 1.085 63.288 62.300 -0.162 0.000 1.064 162 V CB -0.938 30.797 31.823 -0.147 0.000 0.670 162 V HN 0.023 nan 8.190 nan 0.000 0.461 163 V N -0.683 119.078 119.914 -0.255 0.000 2.374 163 V HA -0.053 4.067 4.120 0.000 0.000 0.241 163 V C 2.498 178.457 176.094 -0.225 0.000 1.034 163 V CA 1.607 63.726 62.300 -0.303 0.000 1.037 163 V CB 0.136 31.766 31.823 -0.323 0.000 0.682 163 V HN 0.360 nan 8.190 nan 0.000 0.463 164 V N 1.333 121.083 119.914 -0.273 0.000 2.720 164 V HA -0.182 3.939 4.120 0.000 0.000 0.256 164 V C 2.511 178.498 176.094 -0.179 0.000 1.082 164 V CA 2.327 64.472 62.300 -0.258 0.000 1.101 164 V CB -0.109 31.462 31.823 -0.421 0.000 0.693 164 V HN 0.774 nan 8.190 nan 0.000 0.479 165 S N -1.979 113.615 115.700 -0.176 0.000 2.593 165 S HA 0.061 4.531 4.470 0.000 0.000 0.217 165 S C 1.613 176.131 174.600 -0.137 0.000 0.966 165 S CA 0.430 58.548 58.200 -0.138 0.000 0.914 165 S CB 0.002 63.128 63.200 -0.123 0.000 0.776 165 S HN 0.687 nan 8.310 nan 0.000 0.523 166 K N 0.501 120.793 120.400 -0.180 0.000 2.380 166 K HA 0.233 4.553 4.320 0.000 0.000 0.200 166 K C 1.214 177.620 176.600 -0.323 0.000 1.201 166 K CA 0.957 57.108 56.287 -0.226 0.000 0.916 166 K CB 0.844 33.185 32.500 -0.265 0.000 1.187 166 K HN 0.360 nan 8.250 nan 0.000 0.498 167 V N -2.622 117.113 119.914 -0.299 0.000 3.330 167 V HA 0.458 4.578 4.120 0.000 0.000 0.309 167 V C 0.387 176.473 176.094 -0.013 0.000 1.481 167 V CA 0.031 62.160 62.300 -0.285 0.000 1.068 167 V CB -0.030 31.558 31.823 -0.392 0.000 0.935 167 V HN 0.362 nan 8.190 nan 0.000 0.453 168 G N 1.748 110.525 108.800 -0.039 0.000 2.760 168 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 168 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 168 G C 0.179 175.125 174.900 0.077 0.000 1.359 168 G CA 0.513 45.613 45.100 0.000 0.000 0.861 168 G HN 0.704 nan 8.290 nan 0.000 0.541 169 R N -0.296 120.254 120.500 0.083 0.000 2.127 169 R HA 0.104 4.444 4.340 0.000 0.000 0.217 169 R C 2.084 178.541 176.300 0.261 0.000 1.074 169 R CA 2.144 58.332 56.100 0.147 0.000 0.991 169 R CB -0.622 29.724 30.300 0.077 0.000 0.895 169 R HN 0.608 nan 8.270 nan 0.000 0.450 170 D N -0.350 120.191 120.400 0.234 0.000 2.103 170 D HA -0.080 4.560 4.640 0.000 0.000 0.199 170 D C 1.755 178.264 176.300 0.349 0.000 0.978 170 D CA 1.170 55.336 54.000 0.278 0.000 0.829 170 D CB 0.047 41.024 40.800 0.296 0.000 0.981 170 D HN 0.256 nan 8.370 nan 0.000 0.464 171 L N -0.372 121.094 121.223 0.404 0.000 2.093 171 L HA -0.144 4.197 4.340 0.000 0.000 0.208 171 L C 2.249 179.420 176.870 0.501 0.000 1.085 171 L CA 0.933 56.058 54.840 0.475 0.000 0.755 171 L CB -0.567 41.736 42.059 0.407 0.000 0.904 171 L HN 0.202 nan 8.230 nan 0.000 0.435 172 Y N 1.382 121.851 120.300 0.282 0.000 2.145 172 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 172 Y C 2.418 178.487 175.900 0.282 0.000 1.145 172 Y CA 1.779 60.045 58.100 0.276 0.000 1.148 172 Y CB -0.217 38.316 38.460 0.121 0.000 0.981 172 Y HN 0.206 nan 8.280 nan 0.000 0.507 173 N N 0.393 119.198 118.700 0.174 0.000 2.309 173 N HA -0.117 4.624 4.740 0.000 0.000 0.182 173 N C 1.572 177.079 175.510 -0.006 0.000 1.018 173 N CA 1.373 54.435 53.050 0.020 0.000 0.876 173 N CB -0.218 38.344 38.487 0.125 0.000 0.972 173 N HN 0.441 nan 8.380 nan 0.000 0.434 174 K N -0.988 119.454 120.400 0.071 0.000 2.186 174 K HA 0.124 4.444 4.320 0.000 0.000 0.202 174 K C 0.912 177.317 176.600 -0.325 0.000 1.052 174 K CA 0.721 56.945 56.287 -0.105 0.000 0.965 174 K CB 0.163 32.612 32.500 -0.085 0.000 0.746 174 K HN 0.070 nan 8.250 nan 0.000 0.457 175 F N -2.204 117.721 119.950 -0.042 0.000 2.637 175 F HA 0.198 4.726 4.527 0.000 0.000 0.284 175 F C 1.249 176.810 175.800 -0.400 0.000 1.105 175 F CA 0.069 57.939 58.000 -0.217 0.000 1.356 175 F CB 0.378 39.222 39.000 -0.260 0.000 1.096 175 F HN -0.122 nan 8.300 nan 0.000 0.616 176 F N -0.696 119.272 119.950 0.030 0.000 2.490 176 F HA 0.242 4.769 4.527 0.000 0.000 0.280 176 F C 2.397 178.109 175.800 -0.146 0.000 1.030 176 F CA 0.179 58.152 58.000 -0.045 0.000 1.367 176 F CB -0.494 38.486 39.000 -0.033 0.000 1.131 176 F HN -0.383 nan 8.300 nan 0.000 0.632 177 R N 0.814 121.132 120.500 -0.302 0.000 2.097 177 R HA -0.142 4.198 4.340 0.000 0.000 0.236 177 R C 2.380 178.664 176.300 -0.027 0.000 1.135 177 R CA 1.976 57.904 56.100 -0.287 0.000 0.934 177 R CB -1.095 28.953 30.300 -0.421 0.000 0.846 177 R HN 0.387 nan 8.270 nan 0.000 0.431 178 G N -0.614 108.170 108.800 -0.026 0.000 2.440 178 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 178 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 178 G C 1.332 176.265 174.900 0.055 0.000 1.154 178 G CA 0.923 46.028 45.100 0.007 0.000 0.767 178 G HN 0.507 nan 8.290 nan 0.000 0.552 179 Y N 1.715 122.002 120.300 -0.022 0.000 2.114 179 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 179 Y C 3.210 179.158 175.900 0.079 0.000 1.143 179 Y CA 2.334 60.438 58.100 0.007 0.000 1.135 179 Y CB -0.299 38.146 38.460 -0.025 0.000 0.980 179 Y HN 0.211 nan 8.280 nan 0.000 0.499 180 T N 0.670 115.473 114.554 0.416 0.000 2.652 180 T HA -0.216 4.134 4.350 0.000 0.000 0.267 180 T C 1.847 176.747 174.700 0.333 0.000 1.039 180 T CA 1.898 64.281 62.100 0.473 0.000 1.153 180 T CB -0.315 68.802 68.868 0.415 0.000 0.863 180 T HN 0.329 nan 8.240 nan 0.000 0.428 181 R N 0.793 121.407 120.500 0.190 0.000 2.103 181 R HA -0.096 4.244 4.340 0.000 0.000 0.242 181 R C 2.588 178.931 176.300 0.072 0.000 1.142 181 R CA 1.545 57.723 56.100 0.130 0.000 0.960 181 R CB -0.214 30.132 30.300 0.077 0.000 0.858 181 R HN 0.347 nan 8.270 nan 0.000 0.439 182 K N 0.489 120.884 120.400 -0.009 0.000 2.025 182 K HA -0.223 4.098 4.320 0.000 0.000 0.207 182 K C 2.259 178.762 176.600 -0.163 0.000 1.049 182 K CA 1.516 57.742 56.287 -0.100 0.000 0.933 182 K CB 0.064 32.457 32.500 -0.179 0.000 0.714 182 K HN -0.066 nan 8.250 nan 0.000 0.438 183 Q N -0.364 119.286 119.800 -0.250 0.000 2.084 183 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 183 Q C 1.126 176.817 176.000 -0.515 0.000 0.978 183 Q CA 2.068 57.596 55.803 -0.459 0.000 0.844 183 Q CB -0.214 28.196 28.738 -0.548 0.000 0.898 183 Q HN 0.460 nan 8.270 nan 0.000 0.426 184 W N -1.502 119.767 121.300 -0.051 0.000 2.907 184 W HA 0.424 5.084 4.660 0.000 0.000 0.271 184 W C 1.196 177.714 176.519 -0.001 0.000 1.253 184 W CA 0.250 57.578 57.345 -0.028 0.000 1.501 184 W CB 0.308 29.773 29.460 0.008 0.000 1.047 184 W HN 0.291 nan 8.180 nan 0.000 0.610 185 G N 0.637 109.550 108.800 0.188 0.000 2.143 185 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 185 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 185 G C -0.435 174.555 174.900 0.151 0.000 0.991 185 G CA 0.044 45.222 45.100 0.131 0.000 0.689 185 G HN 0.056 nan 8.290 nan 0.000 0.522 186 L N -0.012 121.332 121.223 0.203 0.000 2.370 186 L HA 0.613 4.953 4.340 0.000 0.000 0.266 186 L C 0.122 177.077 176.870 0.142 0.000 1.002 186 L CA -1.329 53.600 54.840 0.148 0.000 0.818 186 L CB 1.618 43.751 42.059 0.123 0.000 1.325 186 L HN 0.269 nan 8.230 nan 0.000 0.418 187 D N 2.438 122.903 120.400 0.108 0.000 2.362 187 D HA 0.205 4.845 4.640 0.000 0.000 0.242 187 D C -1.599 174.769 176.300 0.114 0.000 1.132 187 D CA -0.957 53.115 54.000 0.120 0.000 0.907 187 D CB 1.471 42.336 40.800 0.108 0.000 1.195 187 D HN 0.283 nan 8.370 nan 0.000 0.429 188 P HA -0.162 nan 4.420 nan 0.000 0.220 188 P C 1.017 178.366 177.300 0.082 0.000 1.144 188 P CA 1.058 64.245 63.100 0.146 0.000 0.800 188 P CB -0.034 31.847 31.700 0.302 0.000 0.772 189 S N -0.416 115.335 115.700 0.086 0.000 2.419 189 S HA -0.159 4.311 4.470 0.000 0.000 0.233 189 S C 1.519 176.126 174.600 0.013 0.000 1.016 189 S CA 1.055 59.276 58.200 0.035 0.000 0.974 189 S CB -1.020 62.202 63.200 0.037 0.000 0.786 189 S HN 0.288 nan 8.310 nan 0.000 0.492 190 E N 0.529 120.739 120.200 0.017 0.000 2.437 190 E HA 0.349 4.699 4.350 0.000 0.000 0.189 190 E C -0.396 176.180 176.600 -0.040 0.000 1.054 190 E CA -0.118 56.282 56.400 0.001 0.000 0.874 190 E CB 0.111 29.824 29.700 0.021 0.000 1.011 190 E HN 0.520 nan 8.360 nan 0.000 0.474 191 L N 0.514 121.696 121.223 -0.069 0.000 2.354 191 L HA 0.332 4.672 4.340 0.000 0.000 0.269 191 L C -0.123 176.688 176.870 -0.098 0.000 1.005 191 L CA -1.191 53.564 54.840 -0.142 0.000 0.819 191 L CB 1.800 43.697 42.059 -0.269 0.000 1.311 191 L HN -0.111 nan 8.230 nan 0.000 0.423 192 D N 0.783 121.123 120.400 -0.099 0.000 2.423 192 D HA 0.134 4.774 4.640 0.000 0.000 0.238 192 D C 1.065 177.327 176.300 -0.063 0.000 1.142 192 D CA 0.639 54.602 54.000 -0.062 0.000 0.884 192 D CB 1.514 42.289 40.800 -0.043 0.000 1.199 192 D HN 0.620 nan 8.370 nan 0.000 0.438 193 A N 2.374 125.165 122.820 -0.048 0.000 1.997 193 A HA -0.243 4.077 4.320 0.000 0.000 0.221 193 A C 2.115 179.672 177.584 -0.044 0.000 1.172 193 A CA 2.248 54.255 52.037 -0.051 0.000 0.645 193 A CB -1.005 17.964 19.000 -0.051 0.000 0.813 193 A HN 0.650 nan 8.150 nan 0.000 0.454 194 S N -0.832 114.850 115.700 -0.031 0.000 2.474 194 S HA -0.041 4.429 4.470 0.000 0.000 0.235 194 S C 1.610 176.204 174.600 -0.010 0.000 0.997 194 S CA 1.128 59.317 58.200 -0.018 0.000 0.949 194 S CB -0.580 62.620 63.200 0.001 0.000 0.766 194 S HN 0.261 nan 8.310 nan 0.000 0.517 195 V N 2.878 122.794 119.914 0.003 0.000 2.255 195 V HA -0.120 4.000 4.120 0.000 0.000 0.243 195 V C 3.198 179.364 176.094 0.120 0.000 1.038 195 V CA 2.119 64.467 62.300 0.080 0.000 1.008 195 V CB -1.452 30.349 31.823 -0.037 0.000 0.645 195 V HN 0.828 nan 8.190 nan 0.000 0.449 196 T N -1.121 113.485 114.554 0.086 0.000 2.985 196 T HA 0.018 4.368 4.350 0.000 0.000 0.266 196 T C 1.817 176.516 174.700 -0.002 0.000 1.076 196 T CA 1.091 63.255 62.100 0.107 0.000 1.135 196 T CB -0.348 68.530 68.868 0.017 0.000 0.890 196 T HN 0.414 nan 8.240 nan 0.000 0.480 197 A N 1.779 124.572 122.820 -0.045 0.000 2.186 197 A HA -0.010 4.310 4.320 0.000 0.000 0.219 197 A C 2.480 180.036 177.584 -0.047 0.000 1.159 197 A CA 1.006 53.002 52.037 -0.068 0.000 0.680 197 A CB -0.738 18.224 19.000 -0.064 0.000 0.787 197 A HN 0.548 nan 8.150 nan 0.000 0.467 198 R N -0.864 119.625 120.500 -0.020 0.000 2.159 198 R HA -0.051 4.289 4.340 0.000 0.000 0.237 198 R C -0.197 176.075 176.300 -0.048 0.000 1.131 198 R CA 1.054 57.136 56.100 -0.030 0.000 0.982 198 R CB -0.187 30.095 30.300 -0.031 0.000 0.868 198 R HN 0.327 nan 8.270 nan 0.000 0.453 199 V N 3.996 123.902 119.914 -0.014 0.000 2.277 199 V HA 0.196 4.316 4.120 0.000 0.000 0.269 199 V C -1.948 174.108 176.094 -0.063 0.000 1.036 199 V CA -1.844 60.413 62.300 -0.071 0.000 0.821 199 V CB 0.933 32.800 31.823 0.074 0.000 1.052 199 V HN 0.089 nan 8.190 nan 0.000 0.462 200 P HA 0.211 nan 4.420 nan 0.000 0.272 200 P C -0.084 177.146 177.300 -0.117 0.000 1.223 200 P CA 0.022 63.051 63.100 -0.118 0.000 0.784 200 P CB 0.784 32.413 31.700 -0.119 0.000 0.923 201 T N 1.198 115.671 114.554 -0.134 0.000 2.882 201 T HA 0.528 4.878 4.350 0.000 0.000 0.287 201 T C 0.284 174.931 174.700 -0.087 0.000 0.992 201 T CA -0.854 61.158 62.100 -0.146 0.000 1.076 201 T CB 1.070 69.763 68.868 -0.292 0.000 0.961 201 T HN 0.350 nan 8.240 nan 0.000 0.490 202 R N 0.778 121.264 120.500 -0.022 0.000 2.740 202 R HA 0.548 4.888 4.340 0.000 0.000 0.282 202 R C 0.967 177.344 176.300 0.129 0.000 0.969 202 R CA -0.780 55.328 56.100 0.014 0.000 0.918 202 R CB 1.493 31.770 30.300 -0.039 0.000 1.175 202 R HN 0.885 nan 8.270 nan 0.000 0.464 203 T N -2.895 111.707 114.554 0.081 0.000 3.040 203 T HA 0.001 4.352 4.350 0.000 0.000 0.250 203 T C 0.695 175.352 174.700 -0.071 0.000 1.058 203 T CA -0.215 61.911 62.100 0.044 0.000 0.988 203 T CB -0.247 68.635 68.868 0.022 0.000 0.993 203 T HN 0.587 nan 8.240 nan 0.000 0.519 204 N N 1.918 120.574 118.700 -0.074 0.000 2.443 204 N HA 0.232 4.972 4.740 0.000 0.000 0.294 204 N C 0.351 175.808 175.510 -0.088 0.000 1.289 204 N CA -0.942 52.046 53.050 -0.104 0.000 0.966 204 N CB 0.333 38.761 38.487 -0.097 0.000 1.122 204 N HN 0.116 nan 8.380 nan 0.000 0.569 205 R N -1.583 118.864 120.500 -0.088 0.000 2.586 205 R HA 0.204 4.545 4.340 0.000 0.000 0.336 205 R C -0.711 175.544 176.300 -0.076 0.000 1.060 205 R CA -0.481 55.572 56.100 -0.079 0.000 1.079 205 R CB -0.204 30.052 30.300 -0.074 0.000 1.317 205 R HN 0.547 nan 8.270 nan 0.000 0.568 206 D N 2.067 122.420 120.400 -0.079 0.000 2.383 206 D HA -0.033 4.607 4.640 0.000 0.000 0.252 206 D C 0.469 176.713 176.300 -0.093 0.000 1.166 206 D CA 0.192 54.142 54.000 -0.083 0.000 0.879 206 D CB 0.825 41.573 40.800 -0.086 0.000 1.164 206 D HN 0.213 nan 8.370 nan 0.000 0.462 207 N N 2.800 121.443 118.700 -0.095 0.000 2.203 207 N HA 0.002 4.742 4.740 0.000 0.000 0.207 207 N C -0.062 175.375 175.510 -0.122 0.000 1.130 207 N CA -0.328 52.659 53.050 -0.105 0.000 0.861 207 N CB 0.116 38.545 38.487 -0.097 0.000 1.005 207 N HN 0.145 nan 8.380 nan 0.000 0.507 208 R N -0.101 120.325 120.500 -0.123 0.000 2.643 208 R HA 0.058 4.398 4.340 0.000 0.000 0.270 208 R C 0.431 176.623 176.300 -0.179 0.000 1.061 208 R CA -0.350 55.667 56.100 -0.138 0.000 1.107 208 R CB 0.359 30.597 30.300 -0.104 0.000 0.999 208 R HN 0.055 nan 8.270 nan 0.000 0.460 209 Y N 1.340 121.378 120.300 -0.436 0.000 2.373 209 Y HA 0.069 4.619 4.550 0.000 0.000 0.293 209 Y C -0.237 175.172 175.900 -0.818 0.000 1.129 209 Y CA 0.989 58.685 58.100 -0.675 0.000 1.226 209 Y CB 0.407 38.338 38.460 -0.881 0.000 1.000 209 Y HN 0.381 nan 8.280 nan 0.000 0.549 210 F N -1.950 117.931 119.950 -0.115 0.000 2.546 210 F HA 0.576 5.103 4.527 0.000 0.000 0.320 210 F C 0.589 176.293 175.800 -0.161 0.000 1.076 210 F CA -0.719 57.150 58.000 -0.220 0.000 0.928 210 F CB 1.593 40.395 39.000 -0.329 0.000 1.189 210 F HN -0.240 nan 8.300 nan 0.000 0.465 211 A N 0.372 123.212 122.820 0.034 0.000 2.465 211 A HA 0.270 4.590 4.320 0.000 0.000 0.255 211 A C -0.267 177.294 177.584 -0.037 0.000 1.274 211 A CA -0.361 51.661 52.037 -0.026 0.000 0.920 211 A CB -0.657 18.309 19.000 -0.057 0.000 1.033 211 A HN 0.681 nan 8.150 nan 0.000 0.516 212 D N 0.101 120.496 120.400 -0.008 0.000 2.390 212 D HA 0.149 4.789 4.640 0.000 0.000 0.236 212 D C 1.301 177.511 176.300 -0.151 0.000 1.189 212 D CA 0.703 54.668 54.000 -0.058 0.000 0.887 212 D CB 0.549 41.337 40.800 -0.021 0.000 1.198 212 D HN 0.127 nan 8.370 nan 0.000 0.444 213 T N 0.137 114.535 114.554 -0.261 0.000 2.746 213 T HA -0.154 4.196 4.350 0.000 0.000 0.267 213 T C 0.418 174.676 174.700 -0.736 0.000 1.039 213 T CA 1.233 63.013 62.100 -0.532 0.000 1.142 213 T CB -0.291 68.123 68.868 -0.757 0.000 0.866 213 T HN 0.362 nan 8.240 nan 0.000 0.444 214 Y N 1.761 121.887 120.300 -0.289 0.000 2.417 214 Y HA 0.493 5.044 4.550 0.000 0.000 0.336 214 Y C 0.193 175.926 175.900 -0.279 0.000 0.961 214 Y CA -0.969 56.839 58.100 -0.487 0.000 1.215 214 Y CB 0.635 38.587 38.460 -0.846 0.000 1.120 214 Y HN 0.038 nan 8.280 nan 0.000 0.499 215 Q N 3.033 122.790 119.800 -0.072 0.000 2.320 215 Q HA 0.851 5.191 4.340 0.000 0.000 0.268 215 Q C -1.159 174.948 176.000 0.179 0.000 1.023 215 Q CA -0.905 54.949 55.803 0.084 0.000 0.744 215 Q CB 2.303 31.088 28.738 0.078 0.000 1.246 215 Q HN 0.777 nan 8.270 nan 0.000 0.462 216 A N 2.842 125.872 122.820 0.351 0.000 2.590 216 A HA 0.650 4.970 4.320 0.000 0.000 0.296 216 A C -1.527 176.469 177.584 0.687 0.000 1.050 216 A CA -0.757 51.556 52.037 0.459 0.000 0.697 216 A CB 1.424 20.624 19.000 0.333 0.000 1.277 216 A HN 0.523 nan 8.150 nan 0.000 0.411 217 M N 1.517 121.468 119.600 0.586 0.000 2.404 217 M HA 0.398 4.878 4.480 0.000 0.000 0.338 217 M C -2.571 173.843 176.300 0.189 0.000 1.150 217 M CA -2.490 53.041 55.300 0.386 0.000 1.016 217 M CB 0.849 33.563 32.600 0.190 0.000 1.672 217 M HN 0.288 nan 8.290 nan 0.000 0.448 218 P HA -0.033 nan 4.420 nan 0.000 0.260 218 P C 0.928 177.988 177.300 -0.401 0.000 1.185 218 P CA -0.031 62.718 63.100 -0.585 0.000 0.763 218 P CB 0.219 31.484 31.700 -0.725 0.000 0.776 219 L N 4.857 125.813 121.223 -0.445 0.000 2.051 219 L HA -0.207 4.133 4.340 0.000 0.000 0.214 219 L C 1.336 177.881 176.870 -0.541 0.000 1.076 219 L CA 2.143 56.702 54.840 -0.467 0.000 0.758 219 L CB -0.804 40.894 42.059 -0.601 0.000 0.890 219 L HN 0.482 nan 8.230 nan 0.000 0.433 220 H N -0.717 118.255 119.070 -0.163 0.000 2.486 220 H HA 0.545 5.101 4.556 0.000 0.000 0.284 220 H C 0.904 176.149 175.328 -0.138 0.000 1.103 220 H CA 0.381 56.365 56.048 -0.106 0.000 1.089 220 H CB -0.382 29.335 29.762 -0.074 0.000 1.603 220 H HN 0.361 nan 8.280 nan 0.000 0.557 221 G N 0.036 108.736 108.800 -0.167 0.000 2.707 221 G HA2 -0.265 3.695 3.960 0.000 0.000 0.686 221 G HA3 -0.265 3.695 3.960 0.000 0.000 0.686 221 G C 0.131 174.872 174.900 -0.263 0.000 1.315 221 G CA -0.439 44.525 45.100 -0.227 0.000 0.832 221 G HN 0.246 nan 8.290 nan 0.000 0.573 222 Y N 0.289 120.518 120.300 -0.118 0.000 2.181 222 Y HA -0.096 4.454 4.550 0.000 0.000 0.288 222 Y C 3.414 179.349 175.900 0.058 0.000 1.146 222 Y CA 2.431 60.509 58.100 -0.037 0.000 1.164 222 Y CB -0.463 38.013 38.460 0.025 0.000 0.982 222 Y HN 0.646 nan 8.280 nan 0.000 0.515 223 T N 0.132 114.756 114.554 0.118 0.000 2.684 223 T HA -0.174 4.176 4.350 0.000 0.000 0.267 223 T C 2.000 176.751 174.700 0.086 0.000 1.036 223 T CA 1.234 63.394 62.100 0.100 0.000 1.148 223 T CB -0.161 68.662 68.868 -0.076 0.000 0.863 223 T HN 0.201 nan 8.240 nan 0.000 0.436 224 R N 0.775 121.284 120.500 0.016 0.000 2.103 224 R HA -0.061 4.280 4.340 0.000 0.000 0.242 224 R C 2.447 178.722 176.300 -0.043 0.000 1.142 224 R CA 1.320 57.416 56.100 -0.007 0.000 0.960 224 R CB -0.891 29.408 30.300 -0.002 0.000 0.858 224 R HN 0.470 nan 8.270 nan 0.000 0.439 225 M N -0.309 119.229 119.600 -0.104 0.000 2.067 225 M HA -0.167 4.313 4.480 0.000 0.000 0.260 225 M C 1.904 178.047 176.300 -0.262 0.000 1.069 225 M CA 1.791 56.960 55.300 -0.218 0.000 1.117 225 M CB -0.237 32.148 32.600 -0.358 0.000 1.334 225 M HN -0.024 nan 8.290 nan 0.000 0.407 226 F N 0.932 120.771 119.950 -0.186 0.000 2.126 226 F HA -0.295 4.232 4.527 0.000 0.000 0.299 226 F C 2.579 178.271 175.800 -0.180 0.000 1.096 226 F CA 1.979 59.843 58.000 -0.227 0.000 1.255 226 F CB -0.574 38.305 39.000 -0.203 0.000 0.997 226 F HN 0.296 nan 8.300 nan 0.000 0.479 227 Q N -0.028 119.808 119.800 0.060 0.000 2.096 227 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 227 Q C 1.986 177.970 176.000 -0.027 0.000 0.982 227 Q CA 1.591 57.403 55.803 0.015 0.000 0.850 227 Q CB -0.309 28.439 28.738 0.018 0.000 0.901 227 Q HN 0.386 nan 8.270 nan 0.000 0.422 228 N N 0.300 118.975 118.700 -0.041 0.000 2.149 228 N HA -0.151 4.589 4.740 0.000 0.000 0.188 228 N C 1.596 177.068 175.510 -0.063 0.000 1.019 228 N CA 1.215 54.262 53.050 -0.004 0.000 0.857 228 N CB -0.190 38.337 38.487 0.066 0.000 0.997 228 N HN 0.272 nan 8.380 nan 0.000 0.426 229 M N 0.113 119.520 119.600 -0.322 0.000 2.213 229 M HA -0.028 4.452 4.480 0.000 0.000 0.263 229 M C 0.915 177.047 176.300 -0.279 0.000 1.062 229 M CA 1.162 56.083 55.300 -0.631 0.000 1.105 229 M CB 0.096 32.217 32.600 -0.798 0.000 1.385 229 M HN 0.033 nan 8.290 nan 0.000 0.417 230 L N -0.904 120.233 121.223 -0.144 0.000 2.741 230 L HA 0.120 4.460 4.340 0.000 0.000 0.237 230 L C 1.930 178.774 176.870 -0.043 0.000 1.178 230 L CA -0.187 54.605 54.840 -0.080 0.000 0.973 230 L CB -0.307 41.721 42.059 -0.052 0.000 1.255 230 L HN 0.266 nan 8.230 nan 0.000 0.498 231 S N -1.950 113.731 115.700 -0.033 0.000 2.461 231 S HA -0.056 4.414 4.470 0.000 0.000 0.228 231 S C 1.217 175.819 174.600 0.003 0.000 1.005 231 S CA 0.032 58.227 58.200 -0.008 0.000 0.942 231 S CB -0.079 63.122 63.200 0.002 0.000 0.776 231 S HN 0.351 nan 8.310 nan 0.000 0.514 232 S N 3.116 118.819 115.700 0.005 0.000 2.561 232 S HA 0.114 4.584 4.470 0.000 0.000 0.294 232 S C -1.467 173.147 174.600 0.023 0.000 1.294 232 S CA -0.856 57.354 58.200 0.017 0.000 1.055 232 S CB 0.458 63.669 63.200 0.018 0.000 0.819 232 S HN 0.153 nan 8.310 nan 0.000 0.503 233 P HA -0.051 nan 4.420 nan 0.000 0.219 233 P C 0.604 177.938 177.300 0.056 0.000 1.146 233 P CA 0.946 64.069 63.100 0.038 0.000 0.808 233 P CB -0.002 31.718 31.700 0.034 0.000 0.779 234 N N -0.776 117.961 118.700 0.061 0.000 2.521 234 N HA 0.042 4.782 4.740 0.000 0.000 0.188 234 N C 0.330 175.900 175.510 0.099 0.000 1.146 234 N CA 0.473 53.576 53.050 0.089 0.000 0.893 234 N CB -0.125 38.414 38.487 0.086 0.000 0.975 234 N HN 0.266 nan 8.380 nan 0.000 0.451 235 I N 1.362 121.970 120.570 0.062 0.000 2.355 235 I HA 0.188 4.358 4.170 0.000 0.000 0.288 235 I C -0.305 175.829 176.117 0.029 0.000 0.999 235 I CA -0.824 60.496 61.300 0.033 0.000 1.163 235 I CB 1.143 39.139 38.000 -0.007 0.000 1.316 235 I HN -0.385 nan 8.210 nan 0.000 0.454 236 K N 6.200 126.611 120.400 0.019 0.000 2.185 236 K HA 0.544 4.864 4.320 0.000 0.000 0.269 236 K C -0.706 175.849 176.600 -0.075 0.000 0.987 236 K CA -0.698 55.589 56.287 0.001 0.000 0.865 236 K CB 2.410 34.940 32.500 0.051 0.000 1.090 236 K HN 0.262 nan 8.250 nan 0.000 0.450 237 V N 3.972 123.853 119.914 -0.055 0.000 2.357 237 V HA 0.412 4.532 4.120 0.000 0.000 0.284 237 V C -0.157 175.892 176.094 -0.075 0.000 1.018 237 V CA -0.717 61.536 62.300 -0.078 0.000 0.841 237 V CB 1.395 33.181 31.823 -0.061 0.000 0.991 237 V HN 0.708 nan 8.190 nan 0.000 0.437 238 M N 6.338 125.877 119.600 -0.101 0.000 2.078 238 M HA 0.589 5.069 4.480 0.000 0.000 0.320 238 M C -1.384 174.857 176.300 -0.097 0.000 0.969 238 M CA -0.285 54.963 55.300 -0.085 0.000 0.929 238 M CB 0.976 33.519 32.600 -0.094 0.000 1.504 238 M HN 0.539 nan 8.290 nan 0.000 0.419 239 L N 3.251 124.423 121.223 -0.085 0.000 2.331 239 L HA 0.504 4.844 4.340 0.000 0.000 0.268 239 L C 0.763 177.579 176.870 -0.091 0.000 1.015 239 L CA -0.878 53.897 54.840 -0.109 0.000 0.807 239 L CB 1.273 43.264 42.059 -0.114 0.000 1.293 239 L HN 0.881 nan 8.230 nan 0.000 0.451 240 N N -0.042 118.591 118.700 -0.111 0.000 2.725 240 N HA -0.160 4.580 4.740 0.000 0.000 0.249 240 N C -1.008 174.464 175.510 -0.064 0.000 1.103 240 N CA 0.989 53.988 53.050 -0.084 0.000 0.707 240 N CB -0.658 37.793 38.487 -0.059 0.000 1.043 240 N HN 0.756 nan 8.380 nan 0.000 0.553 241 T N 0.202 114.712 114.554 -0.073 0.000 2.985 241 T HA 0.114 4.464 4.350 0.000 0.000 0.315 241 T C -1.007 173.662 174.700 -0.051 0.000 1.001 241 T CA -0.755 61.312 62.100 -0.056 0.000 1.016 241 T CB 1.440 70.276 68.868 -0.053 0.000 0.993 241 T HN 0.110 nan 8.240 nan 0.000 0.454 242 D N 2.037 122.407 120.400 -0.049 0.000 2.425 242 D HA 0.006 4.646 4.640 0.000 0.000 0.247 242 D C 1.269 177.527 176.300 -0.070 0.000 1.147 242 D CA -0.202 53.772 54.000 -0.043 0.000 0.879 242 D CB 0.742 41.491 40.800 -0.086 0.000 1.179 242 D HN 0.720 nan 8.370 nan 0.000 0.456 243 Y N 3.935 124.183 120.300 -0.087 0.000 2.241 243 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 243 Y C 1.996 177.823 175.900 -0.121 0.000 1.166 243 Y CA 1.008 59.035 58.100 -0.122 0.000 1.203 243 Y CB -0.271 38.122 38.460 -0.111 0.000 0.977 243 Y HN 0.309 nan 8.280 nan 0.000 0.529 244 R N 0.868 120.820 120.500 -0.914 0.000 2.152 244 R HA -0.115 4.225 4.340 0.000 0.000 0.232 244 R C 1.755 177.864 176.300 -0.319 0.000 1.117 244 R CA 1.564 57.236 56.100 -0.712 0.000 0.981 244 R CB -0.335 29.541 30.300 -0.705 0.000 0.870 244 R HN 0.600 nan 8.270 nan 0.000 0.451 245 E N -0.169 119.901 120.200 -0.217 0.000 2.472 245 E HA -0.123 4.227 4.350 0.000 0.000 0.200 245 E C 0.865 177.402 176.600 -0.106 0.000 1.046 245 E CA 0.583 56.929 56.400 -0.089 0.000 0.871 245 E CB 0.213 29.892 29.700 -0.035 0.000 0.806 245 E HN 0.213 nan 8.360 nan 0.000 0.533 246 I N -0.966 119.440 120.570 -0.274 0.000 4.607 246 I HA 0.108 4.278 4.170 0.000 0.000 0.324 246 I C 1.744 177.491 176.117 -0.616 0.000 1.279 246 I CA 0.171 61.130 61.300 -0.569 0.000 1.286 246 I CB 0.385 38.199 38.000 -0.310 0.000 1.265 246 I HN -0.067 nan 8.210 nan 0.000 0.446 247 A N -0.037 122.628 122.820 -0.258 0.000 2.121 247 A HA -0.146 4.174 4.320 0.000 0.000 0.218 247 A C 1.683 179.273 177.584 0.010 0.000 1.154 247 A CA 1.745 53.786 52.037 0.006 0.000 0.679 247 A CB -0.492 18.586 19.000 0.130 0.000 0.795 247 A HN 0.347 nan 8.150 nan 0.000 0.458 248 D N -1.014 119.323 120.400 -0.104 0.000 2.234 248 D HA -0.009 4.632 4.640 0.000 0.000 0.205 248 D C 1.287 177.646 176.300 0.098 0.000 0.962 248 D CA 1.436 55.449 54.000 0.022 0.000 0.855 248 D CB -0.107 40.749 40.800 0.095 0.000 0.951 248 D HN 0.740 nan 8.370 nan 0.000 0.500 249 F N -1.507 118.490 119.950 0.079 0.000 2.778 249 F HA 0.384 4.912 4.527 0.000 0.000 0.314 249 F C 0.541 176.406 175.800 0.107 0.000 1.073 249 F CA -0.572 57.470 58.000 0.069 0.000 1.218 249 F CB 0.070 39.098 39.000 0.047 0.000 1.037 249 F HN -0.319 nan 8.300 nan 0.000 0.594 250 I N 5.321 125.838 120.570 -0.088 0.000 2.337 250 I HA 0.252 4.422 4.170 0.000 0.000 0.291 250 I C -2.132 174.144 176.117 0.265 0.000 1.046 250 I CA -1.976 59.416 61.300 0.154 0.000 1.324 250 I CB 0.869 38.931 38.000 0.104 0.000 1.409 250 I HN -0.149 nan 8.210 nan 0.000 0.494 251 P HA 0.173 nan 4.420 nan 0.000 0.271 251 P C -1.089 176.392 177.300 0.302 0.000 1.226 251 P CA 0.169 63.349 63.100 0.134 0.000 0.765 251 P CB 0.252 31.988 31.700 0.059 0.000 0.835 252 F N 0.355 120.371 119.950 0.109 0.000 2.601 252 F HA 0.482 5.009 4.527 0.000 0.000 0.309 252 F C 0.808 176.634 175.800 0.043 0.000 1.089 252 F CA -1.000 57.074 58.000 0.123 0.000 0.940 252 F CB 0.994 40.068 39.000 0.123 0.000 1.273 252 F HN -0.002 nan 8.300 nan 0.000 0.450 253 Q N 0.698 120.581 119.800 0.138 0.000 2.204 253 Q HA 0.091 4.431 4.340 0.000 0.000 0.198 253 Q C -0.405 175.641 176.000 0.077 0.000 0.946 253 Q CA 1.223 57.031 55.803 0.008 0.000 0.859 253 Q CB 0.029 28.749 28.738 -0.030 0.000 0.946 253 Q HN 0.883 nan 8.270 nan 0.000 0.474 254 H N -1.264 117.829 119.070 0.038 0.000 2.930 254 H HA 0.532 5.088 4.556 0.000 0.000 0.371 254 H C -1.454 174.012 175.328 0.229 0.000 1.169 254 H CA -0.477 55.600 56.048 0.048 0.000 1.157 254 H CB 1.613 31.218 29.762 -0.262 0.000 1.789 254 H HN -0.042 nan 8.280 nan 0.000 0.547 255 M N 5.594 125.151 119.600 -0.072 0.000 2.364 255 M HA 0.487 4.967 4.480 0.000 0.000 0.334 255 M C -1.578 174.725 176.300 0.004 0.000 1.107 255 M CA -0.698 54.568 55.300 -0.056 0.000 0.988 255 M CB 0.906 33.417 32.600 -0.147 0.000 1.673 255 M HN 0.569 nan 8.290 nan 0.000 0.441 256 I N 5.052 125.631 120.570 0.015 0.000 2.355 256 I HA 0.262 4.432 4.170 0.000 0.000 0.288 256 I C -1.578 174.421 176.117 -0.195 0.000 0.999 256 I CA -0.732 60.546 61.300 -0.036 0.000 1.163 256 I CB 1.277 39.297 38.000 0.033 0.000 1.316 256 I HN 0.648 nan 8.210 nan 0.000 0.454 257 Y N 5.699 125.700 120.300 -0.498 0.000 2.341 257 Y HA 0.333 4.883 4.550 0.000 0.000 0.337 257 Y C 0.923 176.611 175.900 -0.354 0.000 1.014 257 Y CA -0.441 57.307 58.100 -0.586 0.000 1.111 257 Y CB 1.678 39.509 38.460 -1.048 0.000 1.194 257 Y HN 0.611 nan 8.280 nan 0.000 0.462 258 T N 1.117 115.195 114.554 -0.792 0.000 3.170 258 T HA 0.405 4.755 4.350 0.000 0.000 0.288 258 T C 0.616 174.959 174.700 -0.596 0.000 0.992 258 T CA 0.121 61.933 62.100 -0.480 0.000 0.909 258 T CB -0.394 68.322 68.868 -0.253 0.000 1.133 258 T HN 0.753 nan 8.240 nan 0.000 0.530 259 G N 2.303 110.345 108.800 -1.263 0.000 2.563 259 G HA2 0.599 4.559 3.960 0.000 0.000 0.283 259 G HA3 0.599 4.559 3.960 0.000 0.000 0.283 259 G C -2.851 171.947 174.900 -0.169 0.000 1.309 259 G CA -1.763 42.905 45.100 -0.719 0.000 1.022 259 G HN 0.184 nan 8.290 nan 0.000 0.501 260 P HA 0.116 nan 4.420 nan 0.000 0.268 260 P C 1.185 178.711 177.300 0.376 0.000 1.204 260 P CA -0.339 62.814 63.100 0.088 0.000 0.768 260 P CB 1.049 32.611 31.700 -0.231 0.000 0.842 261 V N 1.186 121.350 119.914 0.416 0.000 2.453 261 V HA -0.199 3.921 4.120 0.000 0.000 0.247 261 V C 1.829 177.924 176.094 0.002 0.000 1.048 261 V CA 2.081 64.581 62.300 0.333 0.000 1.049 261 V CB -1.528 30.494 31.823 0.331 0.000 0.672 261 V HN 0.464 nan 8.190 nan 0.000 0.457 262 D N 2.591 122.842 120.400 -0.247 0.000 2.117 262 D HA -0.157 4.483 4.640 0.000 0.000 0.197 262 D C 2.045 177.946 176.300 -0.664 0.000 0.987 262 D CA 1.890 55.457 54.000 -0.723 0.000 0.829 262 D CB -0.585 40.025 40.800 -0.317 0.000 0.961 262 D HN 0.482 nan 8.370 nan 0.000 0.460 263 A N 0.024 122.466 122.820 -0.629 0.000 1.933 263 A HA -0.068 4.252 4.320 0.000 0.000 0.218 263 A C 2.107 179.423 177.584 -0.447 0.000 1.175 263 A CA 1.117 52.615 52.037 -0.898 0.000 0.628 263 A CB -1.263 17.596 19.000 -0.235 0.000 0.814 263 A HN 0.264 nan 8.150 nan 0.000 0.444 264 F N -0.660 119.043 119.950 -0.411 0.000 2.171 264 F HA -0.082 4.445 4.527 0.000 0.000 0.300 264 F C 0.959 176.404 175.800 -0.593 0.000 1.090 264 F CA 1.281 58.918 58.000 -0.606 0.000 1.293 264 F CB -0.088 38.313 39.000 -0.997 0.000 1.013 264 F HN 0.184 nan 8.300 nan 0.000 0.486 265 F N 0.929 120.853 119.950 -0.043 0.000 2.819 265 F HA 0.194 4.722 4.527 0.000 0.000 0.294 265 F C 0.256 175.993 175.800 -0.105 0.000 1.166 265 F CA -0.527 57.466 58.000 -0.012 0.000 1.374 265 F CB -0.508 38.628 39.000 0.228 0.000 0.956 265 F HN -0.128 nan 8.300 nan 0.000 0.509 266 D N -0.119 120.178 120.400 -0.170 0.000 2.811 266 D HA -0.294 4.346 4.640 0.000 0.000 0.231 266 D C 0.286 176.646 176.300 0.100 0.000 1.157 266 D CA 0.940 54.879 54.000 -0.102 0.000 0.716 266 D CB -1.817 38.987 40.800 0.007 0.000 1.077 266 D HN 0.439 nan 8.370 nan 0.000 0.428 267 F N -3.048 117.021 119.950 0.198 0.000 3.100 267 F HA -0.390 4.137 4.527 0.000 0.000 0.283 267 F C 2.373 178.310 175.800 0.228 0.000 0.900 267 F CA 0.609 58.763 58.000 0.257 0.000 1.010 267 F CB -2.722 36.377 39.000 0.164 0.000 1.029 267 F HN 0.467 nan 8.300 nan 0.000 0.637 268 C N -2.434 117.007 119.300 0.235 0.000 2.422 268 C HA -0.127 4.333 4.460 0.000 0.000 0.286 268 C C 1.852 176.707 174.990 -0.224 0.000 1.412 268 C CA 0.873 59.851 59.018 -0.066 0.000 1.786 268 C CB -1.386 26.195 27.740 -0.266 0.000 1.835 268 C HN 0.540 nan 8.230 nan 0.000 0.533 269 Y N 1.997 122.362 120.300 0.108 0.000 2.584 269 Y HA 0.500 5.050 4.550 0.000 0.000 0.254 269 Y C 1.439 177.409 175.900 0.117 0.000 1.177 269 Y CA 0.192 58.259 58.100 -0.056 0.000 1.216 269 Y CB -0.330 37.853 38.460 -0.461 0.000 1.172 269 Y HN 0.663 nan 8.280 nan 0.000 0.529 270 G N 0.702 109.722 108.800 0.366 0.000 2.661 270 G HA2 -0.180 3.780 3.960 0.000 0.000 0.685 270 G HA3 -0.180 3.780 3.960 0.000 0.000 0.685 270 G C -1.029 174.134 174.900 0.440 0.000 1.298 270 G CA -1.195 44.099 45.100 0.323 0.000 0.855 270 G HN 0.117 nan 8.290 nan 0.000 0.560 271 K N 0.076 120.658 120.400 0.303 0.000 2.383 271 K HA 0.499 4.819 4.320 0.000 0.000 0.286 271 K C 0.697 177.482 176.600 0.308 0.000 1.051 271 K CA -0.434 56.044 56.287 0.319 0.000 0.974 271 K CB 0.467 33.052 32.500 0.141 0.000 0.968 271 K HN 0.559 nan 8.250 nan 0.000 0.475 272 L N 7.816 129.243 121.223 0.340 0.000 2.361 272 L HA 0.271 4.612 4.340 0.000 0.000 0.278 272 L C -2.029 174.946 176.870 0.176 0.000 1.113 272 L CA -1.997 52.946 54.840 0.170 0.000 0.849 272 L CB 1.004 43.076 42.059 0.022 0.000 1.155 272 L HN 0.613 nan 8.230 nan 0.000 0.452 273 P HA 0.152 nan 4.420 nan 0.000 0.276 273 P C -1.565 175.820 177.300 0.141 0.000 1.253 273 P CA 0.290 63.501 63.100 0.184 0.000 0.766 273 P CB 0.266 32.071 31.700 0.174 0.000 0.845 274 Y N 1.828 122.288 120.300 0.268 0.000 2.409 274 Y HA 0.530 5.080 4.550 0.000 0.000 0.343 274 Y C 0.887 176.902 175.900 0.192 0.000 0.973 274 Y CA -0.980 57.269 58.100 0.249 0.000 1.064 274 Y CB 1.794 40.373 38.460 0.198 0.000 1.207 274 Y HN 0.171 nan 8.280 nan 0.000 0.452 275 R N 1.255 121.969 120.500 0.358 0.000 2.410 275 R HA 0.558 4.898 4.340 0.000 0.000 0.288 275 R C -0.306 176.153 176.300 0.265 0.000 1.051 275 R CA -0.037 56.198 56.100 0.226 0.000 1.021 275 R CB 1.146 31.465 30.300 0.032 0.000 1.032 275 R HN 0.695 nan 8.270 nan 0.000 0.481 276 S N 2.395 118.199 115.700 0.173 0.000 2.759 276 S HA 0.776 5.246 4.470 0.000 0.000 0.310 276 S C -1.262 173.487 174.600 0.248 0.000 1.123 276 S CA -0.742 57.572 58.200 0.189 0.000 0.959 276 S CB 0.625 63.849 63.200 0.040 0.000 1.172 276 S HN 0.423 nan 8.310 nan 0.000 0.539 277 L N 1.240 122.652 121.223 0.316 0.000 2.424 277 L HA 0.576 4.917 4.340 0.000 0.000 0.258 277 L C -0.802 175.962 176.870 -0.176 0.000 0.995 277 L CA -0.573 54.257 54.840 -0.016 0.000 0.821 277 L CB 2.178 44.060 42.059 -0.295 0.000 1.383 277 L HN 0.655 nan 8.230 nan 0.000 0.410 278 E N 1.576 121.632 120.200 -0.239 0.000 2.187 278 E HA 0.510 4.860 4.350 0.000 0.000 0.268 278 E C -1.811 174.659 176.600 -0.217 0.000 0.896 278 E CA -0.586 55.717 56.400 -0.161 0.000 0.766 278 E CB 1.386 31.070 29.700 -0.026 0.000 1.142 278 E HN 0.340 nan 8.360 nan 0.000 0.408 279 F N 3.067 123.139 119.950 0.205 0.000 2.427 279 F HA 0.418 4.945 4.527 0.000 0.000 0.346 279 F C 0.590 176.446 175.800 0.094 0.000 1.120 279 F CA -0.898 57.180 58.000 0.130 0.000 1.033 279 F CB 1.377 40.419 39.000 0.069 0.000 1.126 279 F HN 0.258 nan 8.300 nan 0.000 0.462 280 R N 3.803 124.458 120.500 0.259 0.000 2.275 280 R HA 0.278 4.618 4.340 0.000 0.000 0.326 280 R C -0.950 175.423 176.300 0.122 0.000 0.973 280 R CA -0.529 55.689 56.100 0.198 0.000 0.854 280 R CB 0.289 30.727 30.300 0.229 0.000 1.156 280 R HN 0.705 nan 8.270 nan 0.000 0.487 281 H N 2.970 122.157 119.070 0.194 0.000 2.502 281 H HA 0.266 4.822 4.556 0.000 0.000 0.327 281 H C -0.463 174.924 175.328 0.099 0.000 1.099 281 H CA -0.046 56.094 56.048 0.153 0.000 1.323 281 H CB 1.657 31.477 29.762 0.098 0.000 1.450 281 H HN 0.575 nan 8.280 nan 0.000 0.502 282 E N 1.099 121.413 120.200 0.190 0.000 2.340 282 E HA 0.316 4.666 4.350 0.000 0.000 0.273 282 E C -0.933 175.634 176.600 -0.056 0.000 0.891 282 E CA -0.825 55.587 56.400 0.021 0.000 0.757 282 E CB 2.398 32.102 29.700 0.006 0.000 1.231 282 E HN 0.414 nan 8.360 nan 0.000 0.439 283 T N 1.501 115.937 114.554 -0.196 0.000 2.824 283 T HA 0.431 4.781 4.350 0.000 0.000 0.282 283 T C -1.129 173.381 174.700 -0.317 0.000 0.993 283 T CA -0.678 61.323 62.100 -0.166 0.000 0.967 283 T CB 0.625 69.436 68.868 -0.095 0.000 0.960 283 T HN 0.336 nan 8.240 nan 0.000 0.441 284 H N 0.633 119.703 119.070 -0.001 0.000 2.569 284 H HA 0.381 4.938 4.556 0.000 0.000 0.357 284 H C -0.483 174.838 175.328 -0.012 0.000 1.153 284 H CA -0.747 55.303 56.048 0.004 0.000 1.193 284 H CB 1.268 31.039 29.762 0.014 0.000 1.602 284 H HN 0.454 nan 8.280 nan 0.000 0.523 285 D N 1.812 122.286 120.400 0.124 0.000 2.845 285 D HA 0.163 4.803 4.640 0.000 0.000 0.235 285 D C -0.771 175.575 176.300 0.078 0.000 1.158 285 D CA 0.033 54.075 54.000 0.069 0.000 0.990 285 D CB -0.309 40.533 40.800 0.070 0.000 1.094 285 D HN 0.548 nan 8.370 nan 0.000 0.486 286 T N -1.152 113.444 114.554 0.070 0.000 2.821 286 T HA 0.204 4.554 4.350 0.000 0.000 0.306 286 T C 0.934 175.662 174.700 0.047 0.000 1.313 286 T CA -0.809 61.326 62.100 0.058 0.000 1.012 286 T CB 1.659 70.554 68.868 0.045 0.000 1.298 286 T HN -0.032 nan 8.240 nan 0.000 0.502 287 E N 0.163 120.391 120.200 0.047 0.000 2.152 287 E HA -0.053 4.297 4.350 0.000 0.000 0.192 287 E C 0.552 177.155 176.600 0.005 0.000 0.983 287 E CA 0.857 57.280 56.400 0.038 0.000 0.818 287 E CB 0.391 30.116 29.700 0.042 0.000 0.758 287 E HN 0.495 nan 8.360 nan 0.000 0.467 288 Q N 0.117 119.920 119.800 0.006 0.000 2.281 288 Q HA 0.157 4.497 4.340 0.000 0.000 0.263 288 Q C -0.615 175.391 176.000 0.011 0.000 0.989 288 Q CA -0.218 55.582 55.803 -0.005 0.000 0.852 288 Q CB 1.642 30.372 28.738 -0.012 0.000 1.337 288 Q HN 0.049 nan 8.270 nan 0.000 0.418 289 L N 3.792 125.022 121.223 0.013 0.000 2.388 289 L HA 0.439 4.779 4.340 0.000 0.000 0.209 289 L C -0.583 176.287 176.870 -0.000 0.000 1.061 289 L CA 0.968 55.790 54.840 -0.030 0.000 0.834 289 L CB 0.683 42.687 42.059 -0.092 0.000 1.029 289 L HN 0.615 nan 8.230 nan 0.000 0.473 290 L N 0.118 121.379 121.223 0.064 0.000 2.319 290 L HA 0.412 4.753 4.340 0.000 0.000 0.267 290 L C -1.565 175.355 176.870 0.084 0.000 1.011 290 L CA -1.665 53.192 54.840 0.027 0.000 0.818 290 L CB 1.289 43.312 42.059 -0.060 0.000 1.316 290 L HN -0.198 nan 8.230 nan 0.000 0.432 291 P HA 0.003 nan 4.420 nan 0.000 0.227 291 P C 0.215 177.412 177.300 -0.172 0.000 1.161 291 P CA 0.753 63.837 63.100 -0.027 0.000 0.788 291 P CB 0.296 31.967 31.700 -0.048 0.000 0.822 292 T N -5.537 108.762 114.554 -0.425 0.000 2.716 292 T HA 0.556 4.906 4.350 0.000 0.000 0.286 292 T C 1.464 175.613 174.700 -0.919 0.000 1.052 292 T CA -0.122 61.588 62.100 -0.650 0.000 1.024 292 T CB 0.782 69.420 68.868 -0.382 0.000 1.349 292 T HN -0.095 nan 8.240 nan 0.000 0.525 293 G N 0.306 108.776 108.800 -0.551 0.000 2.440 293 G HA2 0.200 4.160 3.960 0.000 0.000 0.218 293 G HA3 0.200 4.160 3.960 0.000 0.000 0.218 293 G C 0.320 175.141 174.900 -0.132 0.000 1.154 293 G CA 0.982 45.992 45.100 -0.149 0.000 0.767 293 G HN 0.892 nan 8.290 nan 0.000 0.552 294 T N -0.686 113.729 114.554 -0.231 0.000 2.971 294 T HA 0.492 4.843 4.350 0.000 0.000 0.304 294 T C -1.110 173.436 174.700 -0.257 0.000 1.038 294 T CA -0.502 61.480 62.100 -0.197 0.000 1.007 294 T CB 2.800 71.613 68.868 -0.090 0.000 1.055 294 T HN -0.041 nan 8.240 nan 0.000 0.451 295 V N 4.077 123.860 119.914 -0.219 0.000 2.384 295 V HA 0.451 4.571 4.120 0.000 0.000 0.287 295 V C -0.153 175.775 176.094 -0.277 0.000 1.020 295 V CA -0.994 61.140 62.300 -0.276 0.000 0.850 295 V CB 1.480 33.132 31.823 -0.285 0.000 0.987 295 V HN 0.737 nan 8.190 nan 0.000 0.436 296 N N 2.860 121.388 118.700 -0.286 0.000 2.515 296 N HA 0.454 5.194 4.740 0.000 0.000 0.279 296 N C -1.057 174.274 175.510 -0.297 0.000 1.164 296 N CA -0.222 52.761 53.050 -0.111 0.000 0.982 296 N CB 0.964 39.432 38.487 -0.032 0.000 1.170 296 N HN 0.587 nan 8.380 nan 0.000 0.474 297 Y N 0.760 121.160 120.300 0.167 0.000 2.787 297 Y HA 0.304 4.854 4.550 0.000 0.000 0.352 297 Y C -1.569 174.369 175.900 0.063 0.000 1.027 297 Y CA -1.534 56.627 58.100 0.101 0.000 1.219 297 Y CB 1.665 40.208 38.460 0.137 0.000 1.110 297 Y HN 0.527 nan 8.280 nan 0.000 0.614 298 P HA -0.047 nan 4.420 nan 0.000 0.223 298 P C 0.370 177.679 177.300 0.016 0.000 1.151 298 P CA 1.372 64.549 63.100 0.128 0.000 0.787 298 P CB 0.512 32.205 31.700 -0.010 0.000 0.788 299 N N -1.304 117.389 118.700 -0.011 0.000 2.143 299 N HA 0.117 4.857 4.740 0.000 0.000 0.229 299 N C -0.493 174.958 175.510 -0.099 0.000 1.294 299 N CA 0.182 53.194 53.050 -0.064 0.000 0.883 299 N CB 1.106 39.537 38.487 -0.094 0.000 1.148 299 N HN 0.139 nan 8.380 nan 0.000 0.511 300 D N 0.110 120.454 120.400 -0.093 0.000 2.753 300 D HA 0.315 4.956 4.640 0.000 0.000 0.224 300 D C -0.736 175.361 176.300 -0.338 0.000 1.213 300 D CA -0.124 53.696 54.000 -0.300 0.000 0.833 300 D CB 2.207 42.781 40.800 -0.376 0.000 1.607 300 D HN -0.187 nan 8.370 nan 0.000 0.463 301 Y N -0.601 119.474 120.300 -0.375 0.000 2.506 301 Y HA -0.247 4.303 4.550 0.000 0.000 0.020 301 Y C 0.960 176.533 175.900 -0.545 0.000 1.702 301 Y CA 0.034 57.753 58.100 -0.635 0.000 1.419 301 Y CB -1.032 36.619 38.460 -1.350 0.000 2.065 301 Y HN 0.518 nan 8.280 nan 0.000 0.254 302 A N 0.519 123.149 122.820 -0.315 0.000 2.072 302 A HA 0.138 4.458 4.320 0.000 0.000 0.216 302 A C 0.250 177.679 177.584 -0.258 0.000 1.156 302 A CA 1.153 53.103 52.037 -0.144 0.000 0.701 302 A CB -0.603 18.471 19.000 0.122 0.000 0.816 302 A HN 0.631 nan 8.150 nan 0.000 0.458 303 Y N -1.556 118.517 120.300 -0.379 0.000 2.307 303 Y HA 0.481 5.031 4.550 0.000 0.000 0.324 303 Y C 1.487 177.236 175.900 -0.251 0.000 1.238 303 Y CA -0.336 57.423 58.100 -0.567 0.000 1.280 303 Y CB -0.012 37.974 38.460 -0.789 0.000 1.248 303 Y HN 0.046 nan 8.280 nan 0.000 0.508 304 T N -0.916 113.597 114.554 -0.067 0.000 2.937 304 T HA 0.168 4.518 4.350 0.000 0.000 0.260 304 T C 0.292 175.106 174.700 0.191 0.000 1.051 304 T CA 0.651 62.674 62.100 -0.129 0.000 1.141 304 T CB -0.196 68.450 68.868 -0.370 0.000 0.879 304 T HN 0.854 nan 8.240 nan 0.000 0.459 305 R N -0.432 120.209 120.500 0.234 0.000 2.712 305 R HA 0.655 4.995 4.340 0.000 0.000 0.272 305 R C -2.297 174.014 176.300 0.018 0.000 1.032 305 R CA -1.139 55.103 56.100 0.237 0.000 0.874 305 R CB 1.429 31.814 30.300 0.142 0.000 1.256 305 R HN 0.027 nan 8.270 nan 0.000 0.468 306 V N 0.451 120.306 119.914 -0.098 0.000 2.604 306 V HA 0.655 4.775 4.120 0.000 0.000 0.305 306 V C -0.449 175.441 176.094 -0.340 0.000 1.043 306 V CA -0.820 61.199 62.300 -0.469 0.000 0.888 306 V CB 1.814 33.246 31.823 -0.650 0.000 0.995 306 V HN 0.838 nan 8.190 nan 0.000 0.429 307 S N 2.299 117.746 115.700 -0.422 0.000 2.542 307 S HA 0.617 5.087 4.470 0.000 0.000 0.293 307 S C -0.745 173.526 174.600 -0.548 0.000 1.089 307 S CA -0.701 57.252 58.200 -0.411 0.000 0.961 307 S CB 2.112 65.071 63.200 -0.402 0.000 1.062 307 S HN 0.887 nan 8.310 nan 0.000 0.483 308 E N 1.398 121.367 120.200 -0.385 0.000 2.186 308 E HA 0.340 4.690 4.350 0.000 0.000 0.255 308 E C -0.469 176.023 176.600 -0.180 0.000 0.881 308 E CA -0.420 55.834 56.400 -0.242 0.000 0.752 308 E CB 0.442 30.176 29.700 0.057 0.000 1.176 308 E HN 0.605 nan 8.360 nan 0.000 0.421 309 F N 3.139 123.055 119.950 -0.056 0.000 2.216 309 F HA -0.111 4.416 4.527 0.000 0.000 0.300 309 F C 2.024 177.756 175.800 -0.115 0.000 1.085 309 F CA 0.836 58.751 58.000 -0.142 0.000 1.326 309 F CB 0.089 38.955 39.000 -0.223 0.000 1.027 309 F HN 0.426 nan 8.300 nan 0.000 0.497 310 K N -0.602 119.831 120.400 0.055 0.000 2.209 310 K HA -0.167 4.153 4.320 0.000 0.000 0.204 310 K C 1.789 178.346 176.600 -0.072 0.000 1.048 310 K CA 1.035 57.303 56.287 -0.031 0.000 0.940 310 K CB -0.308 32.147 32.500 -0.075 0.000 0.729 310 K HN 0.380 nan 8.250 nan 0.000 0.451 311 H N 0.188 119.250 119.070 -0.014 0.000 2.387 311 H HA -0.076 4.480 4.556 0.000 0.000 0.299 311 H C 2.074 177.308 175.328 -0.157 0.000 1.090 311 H CA 1.397 57.455 56.048 0.016 0.000 1.332 311 H CB 0.055 29.869 29.762 0.086 0.000 1.386 311 H HN 0.181 nan 8.280 nan 0.000 0.516 312 I N 0.312 120.812 120.570 -0.116 0.000 2.400 312 I HA -0.144 4.026 4.170 0.000 0.000 0.248 312 I C 2.586 178.466 176.117 -0.394 0.000 1.109 312 I CA 1.362 62.356 61.300 -0.509 0.000 1.425 312 I CB -0.071 37.864 38.000 -0.109 0.000 1.094 312 I HN 0.226 nan 8.210 nan 0.000 0.425 313 T N -2.152 112.320 114.554 -0.137 0.000 3.054 313 T HA 0.184 4.534 4.350 0.000 0.000 0.259 313 T C 1.767 176.431 174.700 -0.061 0.000 1.092 313 T CA 0.594 62.650 62.100 -0.075 0.000 1.121 313 T CB 0.129 68.972 68.868 -0.042 0.000 0.912 313 T HN 0.482 nan 8.240 nan 0.000 0.489 314 G N 1.190 109.954 108.800 -0.060 0.000 2.189 314 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 314 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 314 G C -0.060 174.847 174.900 0.012 0.000 0.975 314 G CA 0.420 45.514 45.100 -0.010 0.000 0.644 314 G HN 0.918 nan 8.290 nan 0.000 0.537 315 Q N 0.161 119.968 119.800 0.013 0.000 2.349 315 Q HA 0.263 4.604 4.340 0.000 0.000 0.287 315 Q C 0.699 176.741 176.000 0.069 0.000 1.044 315 Q CA -0.099 55.736 55.803 0.054 0.000 0.918 315 Q CB 0.338 29.111 28.738 0.058 0.000 1.242 315 Q HN 0.525 nan 8.270 nan 0.000 0.405 316 R N 2.992 123.550 120.500 0.097 0.000 2.312 316 R HA 0.275 4.615 4.340 0.000 0.000 0.311 316 R C -1.204 175.205 176.300 0.182 0.000 1.004 316 R CA -0.277 55.885 56.100 0.104 0.000 0.902 316 R CB 0.758 31.101 30.300 0.071 0.000 1.073 316 R HN 0.738 nan 8.270 nan 0.000 0.457 317 H N 2.461 121.566 119.070 0.059 0.000 3.060 317 H HA 0.029 4.585 4.556 0.000 0.000 0.330 317 H C -0.192 175.192 175.328 0.093 0.000 1.305 317 H CA -0.438 55.664 56.048 0.089 0.000 1.209 317 H CB 1.094 30.885 29.762 0.048 0.000 1.913 317 H HN 0.923 nan 8.280 nan 0.000 0.534 318 H N 1.487 120.598 119.070 0.068 0.000 2.551 318 H HA 0.225 4.781 4.556 0.000 0.000 0.266 318 H C -0.322 175.131 175.328 0.209 0.000 0.964 318 H CA 0.008 56.115 56.048 0.099 0.000 1.180 318 H CB 1.043 30.806 29.762 0.001 0.000 1.408 318 H HN 0.415 nan 8.280 nan 0.000 0.563 319 Q N 0.277 120.061 119.800 -0.026 0.000 2.576 319 Q HA 0.502 4.842 4.340 0.000 0.000 0.249 319 Q C -0.736 175.233 176.000 -0.052 0.000 1.041 319 Q CA -0.923 54.828 55.803 -0.087 0.000 0.928 319 Q CB 2.331 30.948 28.738 -0.203 0.000 1.302 319 Q HN 0.148 nan 8.270 nan 0.000 0.504 320 T N -0.303 114.214 114.554 -0.062 0.000 2.956 320 T HA 0.480 4.830 4.350 0.000 0.000 0.312 320 T C -1.490 173.208 174.700 -0.002 0.000 1.151 320 T CA -0.440 61.636 62.100 -0.040 0.000 1.024 320 T CB 1.459 70.334 68.868 0.011 0.000 1.140 320 T HN 0.436 nan 8.240 nan 0.000 0.473 321 S N 1.976 117.685 115.700 0.016 0.000 2.482 321 S HA 0.801 5.271 4.470 0.000 0.000 0.303 321 S C -0.322 174.367 174.600 0.148 0.000 1.091 321 S CA -0.682 57.575 58.200 0.095 0.000 1.057 321 S CB 1.422 64.678 63.200 0.094 0.000 1.031 321 S HN 0.895 nan 8.310 nan 0.000 0.485 322 V N 0.534 120.520 119.914 0.120 0.000 3.074 322 V HA 0.954 5.074 4.120 0.000 0.000 0.314 322 V C -0.745 175.328 176.094 -0.035 0.000 1.117 322 V CA -0.795 61.463 62.300 -0.070 0.000 1.014 322 V CB 1.781 33.529 31.823 -0.126 0.000 1.057 322 V HN 0.602 nan 8.190 nan 0.000 0.438 323 V N 2.694 122.445 119.914 -0.272 0.000 2.638 323 V HA 0.662 4.782 4.120 0.000 0.000 0.306 323 V C -1.602 174.283 176.094 -0.349 0.000 1.052 323 V CA -0.443 61.714 62.300 -0.239 0.000 0.885 323 V CB 1.945 33.638 31.823 -0.216 0.000 0.999 323 V HN 0.886 nan 8.190 nan 0.000 0.424 324 Y N 4.017 124.219 120.300 -0.164 0.000 2.328 324 Y HA 0.541 5.091 4.550 0.000 0.000 0.337 324 Y C 0.525 176.385 175.900 -0.066 0.000 1.008 324 Y CA -0.390 57.560 58.100 -0.249 0.000 1.129 324 Y CB 1.503 39.701 38.460 -0.437 0.000 1.185 324 Y HN 0.581 nan 8.280 nan 0.000 0.476 325 E N 3.234 123.442 120.200 0.013 0.000 2.134 325 E HA 0.267 4.617 4.350 0.000 0.000 0.278 325 E C -1.601 174.936 176.600 -0.105 0.000 0.959 325 E CA -0.723 55.693 56.400 0.026 0.000 0.783 325 E CB 0.986 30.720 29.700 0.056 0.000 1.095 325 E HN 0.472 nan 8.360 nan 0.000 0.399 326 Y N 2.909 123.181 120.300 -0.046 0.000 2.342 326 Y HA 0.272 4.822 4.550 0.000 0.000 0.338 326 Y C -2.180 173.660 175.900 -0.100 0.000 0.965 326 Y CA -3.178 54.903 58.100 -0.032 0.000 1.159 326 Y CB 0.871 39.329 38.460 -0.003 0.000 1.157 326 Y HN 0.396 nan 8.280 nan 0.000 0.486 327 P HA 0.105 nan 4.420 nan 0.000 0.264 327 P C -0.365 176.934 177.300 -0.002 0.000 1.193 327 P CA 0.092 63.152 63.100 -0.067 0.000 0.763 327 P CB 0.656 32.267 31.700 -0.148 0.000 0.810 328 R N 2.349 122.853 120.500 0.006 0.000 2.628 328 R HA 0.498 4.838 4.340 0.000 0.000 0.288 328 R C 0.811 177.135 176.300 0.040 0.000 0.980 328 R CA -0.878 55.240 56.100 0.030 0.000 0.891 328 R CB 1.885 32.209 30.300 0.039 0.000 1.188 328 R HN 0.381 nan 8.270 nan 0.000 0.450 329 A N 1.711 124.558 122.820 0.045 0.000 2.014 329 A HA -0.048 4.272 4.320 0.000 0.000 0.218 329 A C 0.442 178.066 177.584 0.066 0.000 1.163 329 A CA 1.193 53.268 52.037 0.063 0.000 0.652 329 A CB 0.110 19.145 19.000 0.059 0.000 0.808 329 A HN 0.602 nan 8.150 nan 0.000 0.449 330 E N -2.162 118.067 120.200 0.048 0.000 2.212 330 E HA 0.547 4.897 4.350 0.000 0.000 0.268 330 E C 0.122 176.739 176.600 0.030 0.000 0.902 330 E CA 0.615 57.038 56.400 0.038 0.000 0.779 330 E CB 1.756 31.473 29.700 0.028 0.000 1.172 330 E HN 0.669 nan 8.360 nan 0.000 0.409 331 G N 2.591 111.400 108.800 0.014 0.000 2.298 331 G HA2 -0.093 3.867 3.960 0.000 0.000 0.309 331 G HA3 -0.093 3.867 3.960 0.000 0.000 0.309 331 G C -1.356 173.497 174.900 -0.079 0.000 1.279 331 G CA -0.929 44.167 45.100 -0.006 0.000 1.042 331 G HN 0.507 nan 8.290 nan 0.000 0.480 332 D N 2.514 122.820 120.400 -0.156 0.000 2.455 332 D HA 0.411 5.051 4.640 0.000 0.000 0.241 332 D C -1.817 174.127 176.300 -0.593 0.000 1.138 332 D CA -0.105 53.697 54.000 -0.330 0.000 0.877 332 D CB 1.090 41.691 40.800 -0.330 0.000 1.187 332 D HN 0.257 nan 8.370 nan 0.000 0.451 333 P HA 0.103 nan 4.420 nan 0.000 0.282 333 P C -0.466 176.632 177.300 -0.338 0.000 1.262 333 P CA 0.065 62.979 63.100 -0.311 0.000 0.773 333 P CB 0.387 31.784 31.700 -0.506 0.000 0.879 334 Y N 1.232 121.604 120.300 0.120 0.000 2.512 334 Y HA 0.232 4.783 4.550 0.000 0.000 0.268 334 Y C 0.286 176.077 175.900 -0.181 0.000 1.102 334 Y CA -0.194 57.889 58.100 -0.028 0.000 1.261 334 Y CB 0.550 38.992 38.460 -0.029 0.000 1.250 334 Y HN 0.210 nan 8.280 nan 0.000 0.506 335 Y N 0.957 121.387 120.300 0.215 0.000 2.373 335 Y HA 0.437 4.987 4.550 0.000 0.000 0.336 335 Y C -2.665 173.287 175.900 0.087 0.000 0.979 335 Y CA -3.511 54.614 58.100 0.042 0.000 1.080 335 Y CB 1.248 39.634 38.460 -0.124 0.000 1.190 335 Y HN -0.201 nan 8.280 nan 0.000 0.446 336 P HA 0.113 nan 4.420 nan 0.000 0.272 336 P C -0.698 176.495 177.300 -0.179 0.000 1.240 336 P CA -0.282 62.481 63.100 -0.562 0.000 0.791 336 P CB 0.881 31.850 31.700 -1.219 0.000 0.978 337 V N 2.605 122.419 119.914 -0.167 0.000 2.235 337 V HA 0.228 4.348 4.120 0.000 0.000 0.266 337 V C -2.250 173.783 176.094 -0.101 0.000 1.055 337 V CA -1.778 60.523 62.300 0.002 0.000 0.844 337 V CB 0.586 32.515 31.823 0.177 0.000 1.097 337 V HN 0.492 nan 8.190 nan 0.000 0.453 338 P HA 0.256 nan 4.420 nan 0.000 0.264 338 P C -0.233 177.008 177.300 -0.098 0.000 1.229 338 P CA 0.252 63.290 63.100 -0.104 0.000 0.780 338 P CB 0.172 31.822 31.700 -0.084 0.000 0.808 339 R N 2.726 123.218 120.500 -0.013 0.000 2.709 339 R HA 0.369 4.709 4.340 0.000 0.000 0.270 339 R C -2.873 173.445 176.300 0.029 0.000 1.038 339 R CA -1.806 54.286 56.100 -0.012 0.000 0.872 339 R CB -0.102 30.183 30.300 -0.025 0.000 1.259 339 R HN -0.067 nan 8.270 nan 0.000 0.473 340 P HA -0.247 nan 4.420 nan 0.000 0.216 340 P C 0.749 178.068 177.300 0.032 0.000 1.153 340 P CA 1.568 64.683 63.100 0.025 0.000 0.858 340 P CB 0.125 31.832 31.700 0.011 0.000 0.789 341 E N -0.759 119.460 120.200 0.032 0.000 2.204 341 E HA -0.166 4.184 4.350 0.000 0.000 0.195 341 E C 1.286 177.915 176.600 0.049 0.000 0.990 341 E CA 1.141 57.562 56.400 0.034 0.000 0.821 341 E CB -1.192 28.529 29.700 0.036 0.000 0.750 341 E HN 0.332 nan 8.360 nan 0.000 0.477 342 N N 1.343 120.089 118.700 0.077 0.000 2.336 342 N HA 0.072 4.812 4.740 0.000 0.000 0.177 342 N C 1.828 177.408 175.510 0.117 0.000 1.018 342 N CA 1.421 54.535 53.050 0.106 0.000 0.878 342 N CB -0.330 38.275 38.487 0.196 0.000 0.997 342 N HN 0.277 nan 8.380 nan 0.000 0.433 343 A N 1.120 124.027 122.820 0.145 0.000 1.972 343 A HA -0.170 4.150 4.320 0.000 0.000 0.219 343 A C 2.169 179.816 177.584 0.105 0.000 1.169 343 A CA 1.652 53.791 52.037 0.170 0.000 0.635 343 A CB -0.436 18.643 19.000 0.132 0.000 0.810 343 A HN 0.321 nan 8.150 nan 0.000 0.446 344 E N 0.231 120.457 120.200 0.044 0.000 2.023 344 E HA -0.175 4.175 4.350 0.000 0.000 0.196 344 E C 1.882 178.446 176.600 -0.061 0.000 1.003 344 E CA 1.457 57.847 56.400 -0.017 0.000 0.809 344 E CB -0.456 29.233 29.700 -0.019 0.000 0.755 344 E HN 0.475 nan 8.360 nan 0.000 0.449 345 L N -0.160 121.043 121.223 -0.033 0.000 2.042 345 L HA -0.210 4.130 4.340 0.000 0.000 0.210 345 L C 2.440 179.298 176.870 -0.019 0.000 1.076 345 L CA 1.946 56.757 54.840 -0.048 0.000 0.749 345 L CB -0.501 41.588 42.059 0.049 0.000 0.893 345 L HN 0.390 nan 8.230 nan 0.000 0.432 346 Y N 0.986 121.223 120.300 -0.105 0.000 2.181 346 Y HA -0.326 4.225 4.550 0.000 0.000 0.288 346 Y C 2.513 178.385 175.900 -0.047 0.000 1.146 346 Y CA 1.910 59.956 58.100 -0.091 0.000 1.164 346 Y CB -0.241 38.094 38.460 -0.209 0.000 0.982 346 Y HN -0.002 nan 8.280 nan 0.000 0.515 347 K N 0.799 121.052 120.400 -0.246 0.000 2.127 347 K HA -0.188 4.132 4.320 0.000 0.000 0.208 347 K C 1.937 178.289 176.600 -0.414 0.000 1.047 347 K CA 1.797 57.889 56.287 -0.325 0.000 0.927 347 K CB -0.107 32.297 32.500 -0.159 0.000 0.716 347 K HN 0.282 nan 8.250 nan 0.000 0.450 348 K N -1.032 119.092 120.400 -0.459 0.000 2.062 348 K HA -0.108 4.212 4.320 0.000 0.000 0.205 348 K C 2.294 178.554 176.600 -0.566 0.000 1.051 348 K CA 1.457 57.347 56.287 -0.662 0.000 0.941 348 K CB -0.349 31.475 32.500 -1.128 0.000 0.719 348 K HN 0.302 nan 8.250 nan 0.000 0.440 349 Y N 1.703 121.788 120.300 -0.358 0.000 2.293 349 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 349 Y C 2.650 178.276 175.900 -0.457 0.000 1.137 349 Y CA 1.079 59.027 58.100 -0.254 0.000 1.202 349 Y CB 0.023 38.457 38.460 -0.044 0.000 0.990 349 Y HN 0.240 nan 8.280 nan 0.000 0.537 350 E N 0.385 120.270 120.200 -0.526 0.000 2.110 350 E HA -0.218 4.132 4.350 0.000 0.000 0.193 350 E C 2.278 178.675 176.600 -0.340 0.000 0.988 350 E CA 0.932 57.001 56.400 -0.553 0.000 0.804 350 E CB -0.126 29.096 29.700 -0.797 0.000 0.745 350 E HN 0.430 nan 8.360 nan 0.000 0.458 351 A N 1.052 123.684 122.820 -0.314 0.000 1.898 351 A HA -0.128 4.192 4.320 0.000 0.000 0.216 351 A C 2.183 179.636 177.584 -0.218 0.000 1.181 351 A CA 0.957 52.860 52.037 -0.222 0.000 0.620 351 A CB -0.572 18.301 19.000 -0.211 0.000 0.819 351 A HN 0.303 nan 8.150 nan 0.000 0.442 352 L N -0.811 120.217 121.223 -0.326 0.000 2.017 352 L HA -0.219 4.121 4.340 0.000 0.000 0.208 352 L C 3.168 179.851 176.870 -0.312 0.000 1.073 352 L CA 1.155 55.711 54.840 -0.472 0.000 0.745 352 L CB -0.689 40.726 42.059 -1.073 0.000 0.894 352 L HN 0.458 nan 8.230 nan 0.000 0.432 353 A N 0.123 122.738 122.820 -0.341 0.000 1.873 353 A HA -0.275 4.045 4.320 0.000 0.000 0.218 353 A C 1.896 179.458 177.584 -0.038 0.000 1.193 353 A CA 2.238 54.085 52.037 -0.317 0.000 0.629 353 A CB -0.731 17.713 19.000 -0.926 0.000 0.826 353 A HN 0.388 nan 8.150 nan 0.000 0.447 354 D N -0.261 120.097 120.400 -0.070 0.000 2.265 354 D HA -0.027 4.613 4.640 0.000 0.000 0.208 354 D C 1.904 178.241 176.300 0.062 0.000 0.977 354 D CA 1.392 55.404 54.000 0.021 0.000 0.871 354 D CB -0.219 40.572 40.800 -0.016 0.000 0.925 354 D HN 0.482 nan 8.370 nan 0.000 0.485 355 A N 0.297 123.145 122.820 0.046 0.000 2.095 355 A HA 0.389 4.709 4.320 0.000 0.000 0.212 355 A C 1.343 179.009 177.584 0.136 0.000 1.162 355 A CA 0.431 52.509 52.037 0.067 0.000 0.753 355 A CB -0.038 18.975 19.000 0.023 0.000 0.840 355 A HN 0.153 nan 8.150 nan 0.000 0.468 356 A N 0.635 123.590 122.820 0.224 0.000 2.515 356 A HA 0.268 4.588 4.320 0.000 0.000 0.263 356 A C 1.015 178.731 177.584 0.220 0.000 1.096 356 A CA -0.003 52.215 52.037 0.301 0.000 0.769 356 A CB -0.059 19.247 19.000 0.510 0.000 1.040 356 A HN 0.608 nan 8.150 nan 0.000 0.505 357 Q N 1.758 121.656 119.800 0.164 0.000 1.948 357 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 357 Q C 0.016 176.089 176.000 0.122 0.000 0.992 357 Q CA 1.643 57.522 55.803 0.127 0.000 0.849 357 Q CB -0.014 28.780 28.738 0.093 0.000 0.918 357 Q HN 0.805 nan 8.270 nan 0.000 0.421 358 D N 0.423 120.850 120.400 0.045 0.000 2.722 358 D HA 0.195 4.835 4.640 0.000 0.000 0.239 358 D C -1.025 174.970 176.300 -0.508 0.000 1.249 358 D CA 0.144 54.059 54.000 -0.141 0.000 0.830 358 D CB 0.817 41.566 40.800 -0.085 0.000 1.025 358 D HN -0.067 nan 8.370 nan 0.000 0.486 359 V N 0.601 120.392 119.914 -0.205 0.000 2.577 359 V HA 0.315 4.436 4.120 0.000 0.000 0.303 359 V C 0.245 176.353 176.094 0.024 0.000 1.042 359 V CA -0.751 61.409 62.300 -0.233 0.000 0.872 359 V CB 2.175 33.865 31.823 -0.221 0.000 0.998 359 V HN 0.078 nan 8.190 nan 0.000 0.423 360 T N 3.786 118.378 114.554 0.063 0.000 2.829 360 T HA 0.744 5.094 4.350 0.000 0.000 0.280 360 T C -1.056 173.635 174.700 -0.014 0.000 0.999 360 T CA -0.277 61.944 62.100 0.202 0.000 0.983 360 T CB 0.713 69.772 68.868 0.318 0.000 0.968 360 T HN 0.200 nan 8.240 nan 0.000 0.446 361 F N 3.568 123.569 119.950 0.085 0.000 2.420 361 F HA 0.700 5.227 4.527 0.000 0.000 0.342 361 F C -0.027 175.836 175.800 0.105 0.000 1.113 361 F CA -0.650 57.401 58.000 0.086 0.000 1.059 361 F CB 1.856 40.924 39.000 0.114 0.000 1.128 361 F HN 0.389 nan 8.300 nan 0.000 0.475 362 V N 1.551 121.583 119.914 0.196 0.000 2.932 362 V HA 0.934 5.054 4.120 0.000 0.000 0.307 362 V C -0.040 176.129 176.094 0.124 0.000 1.147 362 V CA -0.760 61.635 62.300 0.158 0.000 0.951 362 V CB 1.306 33.193 31.823 0.106 0.000 1.031 362 V HN 1.138 nan 8.190 nan 0.000 0.426 363 G N 2.700 111.596 108.800 0.161 0.000 2.479 363 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 363 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 363 G C 0.184 175.167 174.900 0.139 0.000 1.295 363 G CA 0.231 45.425 45.100 0.156 0.000 0.922 363 G HN 0.952 nan 8.290 nan 0.000 0.582 364 R N -0.428 120.159 120.500 0.145 0.000 2.096 364 R HA -0.052 4.288 4.340 0.000 0.000 0.240 364 R C 2.389 178.755 176.300 0.109 0.000 1.139 364 R CA 2.290 58.451 56.100 0.101 0.000 0.952 364 R CB -0.391 29.990 30.300 0.135 0.000 0.854 364 R HN 0.554 nan 8.270 nan 0.000 0.436 365 L N -0.265 121.037 121.223 0.132 0.000 2.095 365 L HA 0.029 4.369 4.340 0.000 0.000 0.204 365 L C 2.710 179.759 176.870 0.300 0.000 1.080 365 L CA 0.990 55.959 54.840 0.215 0.000 0.759 365 L CB -0.460 41.603 42.059 0.007 0.000 0.914 365 L HN 0.300 nan 8.230 nan 0.000 0.439 366 A N -0.090 122.858 122.820 0.215 0.000 2.014 366 A HA -0.119 4.201 4.320 0.000 0.000 0.218 366 A C 2.122 179.943 177.584 0.395 0.000 1.163 366 A CA 1.821 54.068 52.037 0.351 0.000 0.652 366 A CB -0.564 18.601 19.000 0.274 0.000 0.808 366 A HN 0.482 nan 8.150 nan 0.000 0.449 367 T N -7.348 107.353 114.554 0.245 0.000 3.085 367 T HA 0.202 4.552 4.350 0.000 0.000 0.264 367 T C 0.283 174.888 174.700 -0.159 0.000 1.019 367 T CA 0.112 62.308 62.100 0.161 0.000 0.910 367 T CB -0.413 68.542 68.868 0.146 0.000 1.059 367 T HN 0.608 nan 8.240 nan 0.000 0.542 368 Y N 2.145 122.295 120.300 -0.251 0.000 3.168 368 Y HA -0.250 4.300 4.550 0.000 0.000 0.207 368 Y C -0.284 175.398 175.900 -0.364 0.000 1.280 368 Y CA -0.012 57.859 58.100 -0.382 0.000 1.235 368 Y CB -1.760 36.197 38.460 -0.838 0.000 1.370 368 Y HN 0.458 nan 8.280 nan 0.000 0.537 369 R N 1.086 121.390 120.500 -0.327 0.000 2.534 369 R HA 0.259 4.600 4.340 0.000 0.000 0.301 369 R C -0.761 175.395 176.300 -0.241 0.000 0.961 369 R CA -1.123 54.709 56.100 -0.448 0.000 0.871 369 R CB 1.018 30.759 30.300 -0.932 0.000 1.170 369 R HN 0.156 nan 8.270 nan 0.000 0.446 370 Y N 4.365 124.547 120.300 -0.196 0.000 2.603 370 Y HA 0.086 4.636 4.550 0.000 0.000 0.341 370 Y C -1.051 174.972 175.900 0.205 0.000 1.272 370 Y CA -0.610 57.518 58.100 0.048 0.000 1.891 370 Y CB -0.416 38.118 38.460 0.124 0.000 1.910 370 Y HN 0.367 nan 8.280 nan 0.000 0.432 371 Y N 2.148 122.620 120.300 0.287 0.000 2.334 371 Y HA 0.279 4.829 4.550 0.000 0.000 0.328 371 Y C 0.691 176.669 175.900 0.129 0.000 1.130 371 Y CA -1.592 56.597 58.100 0.149 0.000 1.163 371 Y CB 0.758 39.273 38.460 0.093 0.000 1.207 371 Y HN 0.344 nan 8.280 nan 0.000 0.471 372 N N 2.367 121.163 118.700 0.160 0.000 2.379 372 N HA 0.177 4.917 4.740 0.000 0.000 0.260 372 N C 1.295 176.747 175.510 -0.097 0.000 1.254 372 N CA -0.207 52.846 53.050 0.006 0.000 0.958 372 N CB 0.579 38.972 38.487 -0.157 0.000 1.208 372 N HN 0.634 nan 8.380 nan 0.000 0.532 373 M N 0.332 119.825 119.600 -0.179 0.000 2.065 373 M HA -0.209 4.271 4.480 0.000 0.000 0.259 373 M C 1.549 177.643 176.300 -0.344 0.000 1.069 373 M CA 1.627 56.735 55.300 -0.320 0.000 1.110 373 M CB -0.441 31.951 32.600 -0.347 0.000 1.328 373 M HN 0.574 nan 8.290 nan 0.000 0.405 374 D N 0.169 120.368 120.400 -0.336 0.000 2.149 374 D HA -0.232 4.408 4.640 0.000 0.000 0.198 374 D C 1.674 177.846 176.300 -0.212 0.000 0.990 374 D CA 1.611 55.482 54.000 -0.214 0.000 0.839 374 D CB -0.688 39.875 40.800 -0.395 0.000 0.948 374 D HN 0.518 nan 8.370 nan 0.000 0.460 375 Q N 0.229 119.844 119.800 -0.308 0.000 2.119 375 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 375 Q C 2.666 178.450 176.000 -0.360 0.000 0.972 375 Q CA 1.050 56.581 55.803 -0.453 0.000 0.847 375 Q CB 0.063 28.323 28.738 -0.796 0.000 0.903 375 Q HN 0.209 nan 8.270 nan 0.000 0.433 376 V N 0.205 120.028 119.914 -0.152 0.000 2.343 376 V HA -0.229 3.891 4.120 0.000 0.000 0.247 376 V C 2.232 178.347 176.094 0.035 0.000 1.051 376 V CA 1.366 63.697 62.300 0.052 0.000 1.036 376 V CB -0.444 31.471 31.823 0.155 0.000 0.654 376 V HN 0.188 nan 8.190 nan 0.000 0.451 377 V N 0.466 120.370 119.914 -0.015 0.000 2.287 377 V HA -0.314 3.807 4.120 0.000 0.000 0.248 377 V C 2.729 178.800 176.094 -0.038 0.000 1.053 377 V CA 2.236 64.550 62.300 0.023 0.000 1.027 377 V CB -1.209 30.654 31.823 0.068 0.000 0.646 377 V HN 0.574 nan 8.190 nan 0.000 0.447 378 A N -1.117 121.666 122.820 -0.061 0.000 1.933 378 A HA -0.311 4.009 4.320 0.000 0.000 0.218 378 A C 2.260 179.826 177.584 -0.030 0.000 1.175 378 A CA 2.131 54.130 52.037 -0.063 0.000 0.628 378 A CB -0.556 18.391 19.000 -0.089 0.000 0.814 378 A HN 0.611 nan 8.150 nan 0.000 0.444 379 Q N -0.636 119.157 119.800 -0.011 0.000 2.050 379 Q HA -0.160 4.181 4.340 0.000 0.000 0.202 379 Q C 2.261 178.306 176.000 0.075 0.000 0.980 379 Q CA 1.628 57.475 55.803 0.073 0.000 0.840 379 Q CB -0.324 28.522 28.738 0.180 0.000 0.898 379 Q HN 0.624 nan 8.270 nan 0.000 0.424 380 A N 0.646 123.500 122.820 0.057 0.000 1.902 380 A HA -0.151 4.170 4.320 0.000 0.000 0.217 380 A C 2.047 179.647 177.584 0.026 0.000 1.181 380 A CA 1.118 53.182 52.037 0.046 0.000 0.623 380 A CB -0.674 18.348 19.000 0.036 0.000 0.818 380 A HN 0.433 nan 8.150 nan 0.000 0.443 381 L N -0.891 120.312 121.223 -0.034 0.000 2.046 381 L HA -0.189 4.152 4.340 0.000 0.000 0.208 381 L C 3.052 179.969 176.870 0.077 0.000 1.077 381 L CA 1.096 55.920 54.840 -0.027 0.000 0.747 381 L CB -0.527 41.456 42.059 -0.127 0.000 0.896 381 L HN 0.443 nan 8.230 nan 0.000 0.432 382 A N -0.685 122.165 122.820 0.051 0.000 1.968 382 A HA -0.143 4.178 4.320 0.000 0.000 0.217 382 A C 2.340 179.964 177.584 0.068 0.000 1.169 382 A CA 1.950 54.020 52.037 0.055 0.000 0.638 382 A CB -0.712 18.317 19.000 0.048 0.000 0.812 382 A HN 0.349 nan 8.150 nan 0.000 0.446 383 T N -0.647 113.960 114.554 0.089 0.000 2.821 383 T HA -0.108 4.242 4.350 0.000 0.000 0.267 383 T C 1.577 176.335 174.700 0.095 0.000 1.046 383 T CA 1.500 63.657 62.100 0.094 0.000 1.139 383 T CB -0.371 68.562 68.868 0.108 0.000 0.871 383 T HN 0.500 nan 8.240 nan 0.000 0.454 384 F N 2.332 122.263 119.950 -0.033 0.000 2.102 384 F HA -0.054 4.473 4.527 0.000 0.000 0.298 384 F C 2.366 178.149 175.800 -0.027 0.000 1.105 384 F CA 1.236 59.205 58.000 -0.052 0.000 1.239 384 F CB -0.296 38.663 39.000 -0.068 0.000 0.991 384 F HN -0.082 nan 8.300 nan 0.000 0.474 385 R N -0.049 120.348 120.500 -0.171 0.000 2.105 385 R HA -0.140 4.200 4.340 0.000 0.000 0.239 385 R C 2.431 178.618 176.300 -0.188 0.000 1.135 385 R CA 1.610 57.563 56.100 -0.245 0.000 0.967 385 R CB -0.289 29.968 30.300 -0.071 0.000 0.861 385 R HN 0.330 nan 8.270 nan 0.000 0.442 386 R N 0.000 120.443 120.500 -0.095 0.000 2.066 386 R HA -0.070 4.270 4.340 0.000 0.000 0.232 386 R C 2.133 178.386 176.300 -0.078 0.000 1.131 386 R CA 0.856 56.922 56.100 -0.055 0.000 0.955 386 R CB -0.317 29.986 30.300 0.004 0.000 0.851 386 R HN 0.098 nan 8.270 nan 0.000 0.432 387 L N 1.396 122.562 121.223 -0.094 0.000 2.079 387 L HA -0.202 4.138 4.340 0.000 0.000 0.210 387 L C 2.242 179.032 176.870 -0.134 0.000 1.081 387 L CA 1.736 56.524 54.840 -0.086 0.000 0.752 387 L CB -0.964 41.063 42.059 -0.054 0.000 0.896 387 L HN 0.236 nan 8.230 nan 0.000 0.433 388 Q N -0.828 118.805 119.800 -0.278 0.000 2.435 388 Q HA 0.081 4.421 4.340 0.000 0.000 0.207 388 Q C 1.050 176.958 176.000 -0.154 0.000 0.956 388 Q CA 0.556 56.195 55.803 -0.274 0.000 0.917 388 Q CB 0.100 28.528 28.738 -0.517 0.000 0.997 388 Q HN 0.482 nan 8.270 nan 0.000 0.497 389 G N 0.000 108.727 108.800 -0.121 0.000 5.446 389 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 389 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 389 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925