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 2fiq_1_D DATA FIRST_RESID 2 DATA SEQUENCE KTLIARHKAG EHIGICSVCS AHPLVIEAAL AFDRNSTRKV LIEATSNQVN DATA SEQUENCE QFGGYTGXTP ADFREFVFAI ADKVGFARER IILGGDHLGP NCWQQENVDA DATA SEQUENCE AXEKSVELVK AYVRAGFSKI HLDASXSCAG DPIPLAPETV AERAAVLCFA DATA SEQUENCE AESVATDCQR EQLSYVIGTE VPVXXXXXXX XXXXHITHVE DAANTLRTHQ DATA SEQUENCE KAFIARGLTE ALTRVIAIVV QPGVEFDHSN IIHYQPQEAQ ALAQWIENTR DATA SEQUENCE XVYEAHSTDY QTRTAYWELV RDHFAILKVG PALTFALREA IFALAQIEQE DATA SEQUENCE LIAPENRSGC LAVIEEVXLD EPQYWKKYYR TGFNDSLLDI RYSLSDRIRY DATA SEQUENCE YWPHSRIKNS VETXXVNLQG VDIPLGXISQ YLPKQFERIQ SGELSAIPHQ DATA SEQUENCE LIXDKIYDVL RAYRYGCAE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.594 176.600 -0.010 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 3 T N 1.956 116.506 114.554 -0.006 0.000 2.759 3 T HA -0.061 4.288 4.350 -0.000 0.000 0.269 3 T C 1.548 176.250 174.700 0.004 0.000 1.042 3 T CA 1.449 63.548 62.100 -0.003 0.000 1.140 3 T CB -0.017 68.850 68.868 -0.002 0.000 0.864 3 T HN 0.165 nan 8.240 nan 0.000 0.455 4 L N 0.260 121.488 121.223 0.008 0.000 2.095 4 L HA 0.000 4.340 4.340 -0.000 0.000 0.204 4 L C 2.061 178.947 176.870 0.026 0.000 1.080 4 L CA 0.962 55.813 54.840 0.020 0.000 0.759 4 L CB -0.203 41.869 42.059 0.021 0.000 0.914 4 L HN 0.158 nan 8.230 nan 0.000 0.439 5 I N 0.640 121.211 120.570 0.003 0.000 2.226 5 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 5 I C 2.871 178.993 176.117 0.009 0.000 1.100 5 I CA 1.485 62.777 61.300 -0.013 0.000 1.374 5 I CB -1.900 36.069 38.000 -0.052 0.000 1.057 5 I HN 0.316 nan 8.210 nan 0.000 0.413 6 A N 0.724 123.542 122.820 -0.003 0.000 1.908 6 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 6 A C 2.510 180.098 177.584 0.005 0.000 1.181 6 A CA 1.631 53.663 52.037 -0.007 0.000 0.627 6 A CB -0.604 18.387 19.000 -0.014 0.000 0.818 6 A HN 0.323 nan 8.150 nan 0.000 0.445 7 R N -1.870 118.640 120.500 0.017 0.000 2.073 7 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 7 R C 2.242 178.554 176.300 0.020 0.000 1.134 7 R CA 1.691 57.800 56.100 0.014 0.000 0.952 7 R CB -0.549 29.761 30.300 0.017 0.000 0.850 7 R HN 0.846 nan 8.270 nan 0.000 0.433 8 H N 0.955 119.998 119.070 -0.044 0.000 2.319 8 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 8 H C 1.610 176.901 175.328 -0.062 0.000 1.097 8 H CA 1.720 57.737 56.048 -0.052 0.000 1.285 8 H CB 0.276 30.001 29.762 -0.062 0.000 1.368 8 H HN -0.111 nan 8.280 nan 0.000 0.495 9 K N 0.244 120.707 120.400 0.106 0.000 2.209 9 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 9 K C 1.933 178.499 176.600 -0.057 0.000 1.048 9 K CA 0.951 57.236 56.287 -0.002 0.000 0.940 9 K CB -0.315 32.156 32.500 -0.048 0.000 0.729 9 K HN 0.449 nan 8.250 nan 0.000 0.451 10 A N -0.011 122.782 122.820 -0.045 0.000 2.251 10 A HA 0.306 4.626 4.320 -0.000 0.000 0.209 10 A C 1.260 178.809 177.584 -0.057 0.000 1.187 10 A CA 0.928 52.936 52.037 -0.048 0.000 0.823 10 A CB -0.152 18.829 19.000 -0.032 0.000 0.846 10 A HN 0.363 nan 8.150 nan 0.000 0.486 11 G N -0.769 107.976 108.800 -0.091 0.000 2.168 11 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.197 11 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.197 11 G C -0.064 174.771 174.900 -0.107 0.000 0.997 11 G CA 0.172 45.214 45.100 -0.096 0.000 0.658 11 G HN 0.699 nan 8.290 nan 0.000 0.513 12 E N 0.313 120.442 120.200 -0.119 0.000 2.259 12 E HA 0.440 4.790 4.350 -0.000 0.000 0.281 12 E C 0.110 176.625 176.600 -0.142 0.000 1.027 12 E CA -0.847 55.507 56.400 -0.077 0.000 0.838 12 E CB 0.270 29.952 29.700 -0.030 0.000 1.066 12 E HN 0.405 nan 8.360 nan 0.000 0.401 13 H N 5.122 124.102 119.070 -0.150 0.000 3.289 13 H HA 0.228 4.784 4.556 -0.000 0.000 0.248 13 H C -0.788 174.491 175.328 -0.081 0.000 1.175 13 H CA 0.388 56.327 56.048 -0.181 0.000 1.496 13 H CB -0.179 29.473 29.762 -0.183 0.000 1.571 13 H HN 0.423 nan 8.280 nan 0.000 0.495 14 I N 4.579 125.066 120.570 -0.137 0.000 2.680 14 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 14 I C -0.640 175.511 176.117 0.057 0.000 1.244 14 I CA -0.365 60.949 61.300 0.022 0.000 1.042 14 I CB 1.749 39.783 38.000 0.057 0.000 1.277 14 I HN 0.668 nan 8.210 nan 0.000 0.423 15 G N 6.355 115.182 108.800 0.045 0.000 2.818 15 G HA2 0.731 4.691 3.960 -0.000 0.000 0.286 15 G HA3 0.731 4.691 3.960 -0.000 0.000 0.286 15 G C -2.025 172.908 174.900 0.056 0.000 1.364 15 G CA -0.666 44.459 45.100 0.041 0.000 0.938 15 G HN 0.634 nan 8.290 nan 0.000 0.490 16 I N -0.421 120.176 120.570 0.044 0.000 2.533 16 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 16 I C -0.572 175.565 176.117 0.034 0.000 1.056 16 I CA -0.831 60.495 61.300 0.044 0.000 1.057 16 I CB 1.696 39.712 38.000 0.027 0.000 1.240 16 I HN 0.631 nan 8.210 nan 0.000 0.423 17 C N 6.010 125.322 119.300 0.019 0.000 2.482 17 C HA 0.446 4.905 4.460 -0.000 0.000 0.378 17 C C 0.576 175.502 174.990 -0.108 0.000 1.284 17 C CA -0.097 58.868 59.018 -0.088 0.000 1.826 17 C CB -0.185 27.460 27.740 -0.157 0.000 2.473 17 C HN 0.751 nan 8.230 nan 0.000 0.562 18 S N 5.072 120.693 115.700 -0.131 0.000 2.410 18 S HA 0.443 4.913 4.470 -0.000 0.000 0.304 18 S C -0.438 174.079 174.600 -0.138 0.000 1.095 18 S CA -0.479 57.664 58.200 -0.096 0.000 1.089 18 S CB 0.456 63.610 63.200 -0.077 0.000 0.968 18 S HN 0.712 nan 8.310 nan 0.000 0.480 19 V N 6.385 126.241 119.914 -0.095 0.000 2.372 19 V HA 0.170 4.290 4.120 -0.000 0.000 0.261 19 V C 0.104 176.195 176.094 -0.005 0.000 1.055 19 V CA -0.520 61.726 62.300 -0.090 0.000 0.930 19 V CB 0.015 31.795 31.823 -0.071 0.000 1.031 19 V HN 1.007 nan 8.190 nan 0.000 0.479 20 C N 4.879 124.166 119.300 -0.020 0.000 2.225 20 C HA 0.588 5.048 4.460 -0.000 0.000 0.437 20 C C 0.821 175.851 174.990 0.068 0.000 1.039 20 C CA -0.179 58.859 59.018 0.033 0.000 1.406 20 C CB -1.424 26.323 27.740 0.010 0.000 1.548 20 C HN 0.832 nan 8.230 nan 0.000 0.515 21 S N 0.303 116.077 115.700 0.124 0.000 2.533 21 S HA 0.663 5.133 4.470 -0.000 0.000 0.271 21 S C 0.222 174.987 174.600 0.275 0.000 1.143 21 S CA 0.140 58.433 58.200 0.156 0.000 0.891 21 S CB 1.249 64.518 63.200 0.115 0.000 1.105 21 S HN 0.637 nan 8.310 nan 0.000 0.468 22 A N 2.609 125.599 122.820 0.284 0.000 2.348 22 A HA 0.257 4.577 4.320 -0.000 0.000 0.224 22 A C 0.616 178.418 177.584 0.363 0.000 1.227 22 A CA 0.074 52.345 52.037 0.391 0.000 0.885 22 A CB -0.286 18.869 19.000 0.257 0.000 0.933 22 A HN 0.860 nan 8.150 nan 0.000 0.506 23 H N 1.739 120.942 119.070 0.221 0.000 2.899 23 H HA 0.116 4.672 4.556 -0.000 0.000 0.303 23 H C -1.605 173.840 175.328 0.194 0.000 1.042 23 H CA -1.285 54.864 56.048 0.168 0.000 1.479 23 H CB 1.365 31.151 29.762 0.039 0.000 1.493 23 H HN 0.120 nan 8.280 nan 0.000 0.534 24 P HA -0.147 nan 4.420 nan 0.000 0.219 24 P C 1.646 178.989 177.300 0.072 0.000 1.146 24 P CA 0.855 63.997 63.100 0.071 0.000 0.808 24 P CB 0.463 32.214 31.700 0.084 0.000 0.779 25 L N -1.114 120.278 121.223 0.281 0.000 2.131 25 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 25 L C 2.658 179.562 176.870 0.058 0.000 1.087 25 L CA 0.819 55.757 54.840 0.164 0.000 0.767 25 L CB -0.735 41.394 42.059 0.117 0.000 0.917 25 L HN -0.178 nan 8.230 nan 0.000 0.441 26 V N 0.184 120.165 119.914 0.112 0.000 2.358 26 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 26 V C 2.277 178.378 176.094 0.011 0.000 1.047 26 V CA 1.709 64.018 62.300 0.014 0.000 1.035 26 V CB -0.211 31.626 31.823 0.024 0.000 0.658 26 V HN 0.288 nan 8.190 nan 0.000 0.452 27 I N -0.058 120.529 120.570 0.027 0.000 2.202 27 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 27 I C 2.601 178.660 176.117 -0.096 0.000 1.091 27 I CA 1.832 63.102 61.300 -0.051 0.000 1.368 27 I CB -0.369 37.570 38.000 -0.102 0.000 1.058 27 I HN 0.389 nan 8.210 nan 0.000 0.410 28 E N 1.346 121.498 120.200 -0.079 0.000 2.065 28 E HA -0.336 4.013 4.350 -0.000 0.000 0.201 28 E C 2.233 178.843 176.600 0.017 0.000 1.016 28 E CA 1.842 58.216 56.400 -0.042 0.000 0.818 28 E CB -0.124 29.578 29.700 0.003 0.000 0.749 28 E HN 0.499 nan 8.360 nan 0.000 0.453 29 A N 0.975 123.814 122.820 0.032 0.000 1.940 29 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 29 A C 2.393 180.093 177.584 0.193 0.000 1.176 29 A CA 2.026 54.152 52.037 0.148 0.000 0.631 29 A CB -0.811 18.207 19.000 0.030 0.000 0.814 29 A HN 0.464 nan 8.150 nan 0.000 0.446 30 A N -0.200 122.641 122.820 0.035 0.000 1.902 30 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 30 A C 2.179 179.708 177.584 -0.091 0.000 1.181 30 A CA 1.512 53.540 52.037 -0.014 0.000 0.623 30 A CB -0.584 18.369 19.000 -0.078 0.000 0.818 30 A HN 0.484 nan 8.150 nan 0.000 0.443 31 L N -0.843 120.240 121.223 -0.232 0.000 2.005 31 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 31 L C 3.093 179.878 176.870 -0.141 0.000 1.072 31 L CA 1.154 55.680 54.840 -0.523 0.000 0.744 31 L CB -0.686 41.041 42.059 -0.552 0.000 0.895 31 L HN 0.402 nan 8.230 nan 0.000 0.433 32 A N -0.296 122.559 122.820 0.058 0.000 1.972 32 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 32 A C 2.185 179.850 177.584 0.135 0.000 1.169 32 A CA 1.368 53.507 52.037 0.169 0.000 0.635 32 A CB -0.840 18.320 19.000 0.266 0.000 0.810 32 A HN 0.397 nan 8.150 nan 0.000 0.446 33 F N 0.805 120.717 119.950 -0.065 0.000 2.161 33 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 33 F C 1.138 176.862 175.800 -0.126 0.000 1.089 33 F CA 1.971 59.793 58.000 -0.297 0.000 1.282 33 F CB 0.093 38.927 39.000 -0.277 0.000 1.010 33 F HN 0.234 nan 8.300 nan 0.000 0.485 34 D N -0.764 119.630 120.400 -0.010 0.000 2.402 34 D HA 0.038 4.678 4.640 -0.000 0.000 0.216 34 D C 2.074 178.499 176.300 0.207 0.000 1.128 34 D CA -0.022 54.002 54.000 0.039 0.000 0.833 34 D CB -0.039 40.880 40.800 0.199 0.000 0.971 34 D HN 0.306 nan 8.370 nan 0.000 0.503 35 R N 1.063 121.683 120.500 0.200 0.000 2.103 35 R HA -0.106 4.234 4.340 -0.000 0.000 0.242 35 R C 0.877 177.194 176.300 0.027 0.000 1.142 35 R CA 1.328 57.561 56.100 0.222 0.000 0.960 35 R CB 0.163 30.561 30.300 0.163 0.000 0.858 35 R HN 0.004 nan 8.270 nan 0.000 0.439 36 N N 0.274 118.958 118.700 -0.027 0.000 2.230 36 N HA -0.005 4.735 4.740 -0.000 0.000 0.202 36 N C 0.105 175.569 175.510 -0.077 0.000 1.119 36 N CA 0.477 53.491 53.050 -0.061 0.000 0.851 36 N CB 0.922 39.372 38.487 -0.062 0.000 0.990 36 N HN 0.275 nan 8.380 nan 0.000 0.497 37 S N 0.178 115.834 115.700 -0.074 0.000 2.607 37 S HA 0.305 4.775 4.470 -0.000 0.000 0.272 37 S C 1.171 175.731 174.600 -0.066 0.000 1.166 37 S CA -0.058 58.101 58.200 -0.069 0.000 1.021 37 S CB 0.789 63.947 63.200 -0.069 0.000 1.113 37 S HN 0.202 nan 8.310 nan 0.000 0.531 38 T N -3.098 111.427 114.554 -0.049 0.000 3.170 38 T HA 0.383 4.733 4.350 -0.000 0.000 0.288 38 T C 0.225 174.911 174.700 -0.023 0.000 0.992 38 T CA -0.547 61.519 62.100 -0.057 0.000 0.909 38 T CB -0.270 68.568 68.868 -0.051 0.000 1.133 38 T HN 0.483 nan 8.240 nan 0.000 0.530 39 R N 2.094 122.603 120.500 0.014 0.000 2.590 39 R HA 0.332 4.672 4.340 -0.000 0.000 0.274 39 R C 0.119 176.482 176.300 0.105 0.000 1.061 39 R CA -0.308 55.827 56.100 0.057 0.000 1.081 39 R CB 0.511 30.855 30.300 0.074 0.000 0.984 39 R HN 0.108 nan 8.270 nan 0.000 0.448 40 K N 1.701 122.159 120.400 0.098 0.000 2.237 40 K HA 0.180 4.500 4.320 -0.000 0.000 0.270 40 K C -0.433 176.273 176.600 0.175 0.000 1.015 40 K CA -0.259 56.113 56.287 0.141 0.000 0.949 40 K CB 1.177 33.729 32.500 0.087 0.000 0.976 40 K HN 0.226 nan 8.250 nan 0.000 0.472 41 V N 3.379 123.426 119.914 0.221 0.000 2.435 41 V HA 0.236 4.355 4.120 -0.000 0.000 0.290 41 V C -0.489 175.642 176.094 0.061 0.000 1.030 41 V CA -1.033 61.322 62.300 0.091 0.000 0.881 41 V CB 1.496 33.269 31.823 -0.084 0.000 0.983 41 V HN 0.490 nan 8.190 nan 0.000 0.445 42 L N 7.185 128.430 121.223 0.036 0.000 2.280 42 L HA 0.670 5.010 4.340 -0.000 0.000 0.287 42 L C -0.681 176.214 176.870 0.042 0.000 1.023 42 L CA 0.185 55.050 54.840 0.043 0.000 0.819 42 L CB 0.927 43.007 42.059 0.034 0.000 1.212 42 L HN 0.545 nan 8.230 nan 0.000 0.420 43 I N 4.800 125.423 120.570 0.088 0.000 2.436 43 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 43 I C -0.494 175.776 176.117 0.255 0.000 1.010 43 I CA -0.366 61.025 61.300 0.152 0.000 1.098 43 I CB 1.726 39.819 38.000 0.155 0.000 1.266 43 I HN 0.566 nan 8.210 nan 0.000 0.434 44 E N 5.161 125.496 120.200 0.226 0.000 2.248 44 E HA 0.721 5.071 4.350 -0.000 0.000 0.267 44 E C -1.068 175.594 176.600 0.103 0.000 0.877 44 E CA -0.943 55.580 56.400 0.204 0.000 0.759 44 E CB 2.674 32.446 29.700 0.119 0.000 1.182 44 E HN 0.621 nan 8.360 nan 0.000 0.418 45 A N 1.775 124.589 122.820 -0.010 0.000 2.325 45 A HA 0.616 4.936 4.320 -0.000 0.000 0.333 45 A C 0.205 177.747 177.584 -0.070 0.000 1.155 45 A CA -0.589 51.314 52.037 -0.223 0.000 0.814 45 A CB 1.025 19.596 19.000 -0.713 0.000 1.206 45 A HN 0.618 nan 8.150 nan 0.000 0.482 46 T N -1.109 113.403 114.554 -0.071 0.000 2.881 46 T HA 0.400 4.750 4.350 -0.000 0.000 0.278 46 T C 1.307 175.945 174.700 -0.104 0.000 0.982 46 T CA 0.146 62.220 62.100 -0.044 0.000 0.989 46 T CB 0.959 69.846 68.868 0.032 0.000 1.058 46 T HN 1.086 nan 8.240 nan 0.000 0.529 47 S N 1.502 117.127 115.700 -0.125 0.000 2.402 47 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 47 S C 1.654 176.123 174.600 -0.219 0.000 1.021 47 S CA 1.064 59.175 58.200 -0.148 0.000 0.974 47 S CB -0.953 62.127 63.200 -0.200 0.000 0.800 47 S HN 0.798 nan 8.310 nan 0.000 0.484 48 N N 2.022 120.593 118.700 -0.216 0.000 2.104 48 N HA -0.097 4.643 4.740 -0.000 0.000 0.190 48 N C 1.945 177.076 175.510 -0.631 0.000 1.024 48 N CA 1.639 54.556 53.050 -0.221 0.000 0.853 48 N CB -0.373 38.147 38.487 0.056 0.000 1.008 48 N HN 0.562 nan 8.380 nan 0.000 0.424 49 Q N -0.391 118.991 119.800 -0.696 0.000 1.969 49 Q HA 0.040 4.380 4.340 -0.000 0.000 0.198 49 Q C 0.092 175.764 176.000 -0.547 0.000 0.978 49 Q CA 0.969 56.207 55.803 -0.942 0.000 0.830 49 Q CB 0.321 28.790 28.738 -0.448 0.000 0.896 49 Q HN 0.313 nan 8.270 nan 0.000 0.431 50 V N 0.477 120.195 119.914 -0.327 0.000 2.483 50 V HA 0.576 4.695 4.120 -0.000 0.000 0.297 50 V C -1.306 174.737 176.094 -0.085 0.000 1.027 50 V CA -0.711 61.457 62.300 -0.219 0.000 0.855 50 V CB 1.392 33.045 31.823 -0.283 0.000 0.995 50 V HN 0.519 nan 8.190 nan 0.000 0.424 51 N N 3.856 122.531 118.700 -0.042 0.000 3.387 51 N HA 0.366 5.106 4.740 -0.000 0.000 0.322 51 N C 0.686 176.163 175.510 -0.056 0.000 1.588 51 N CA -0.225 52.857 53.050 0.053 0.000 0.778 51 N CB 0.468 39.086 38.487 0.218 0.000 1.883 51 N HN 0.529 nan 8.380 nan 0.000 0.628 52 Q N -0.615 119.086 119.800 -0.165 0.000 2.435 52 Q HA 0.057 4.397 4.340 -0.000 0.000 0.207 52 Q C -0.077 175.674 176.000 -0.416 0.000 0.956 52 Q CA 1.235 56.827 55.803 -0.352 0.000 0.917 52 Q CB -0.449 27.993 28.738 -0.494 0.000 0.997 52 Q HN 0.658 nan 8.270 nan 0.000 0.497 53 F N 0.198 120.211 119.950 0.106 0.000 2.695 53 F HA 0.477 5.004 4.527 -0.000 0.000 0.303 53 F C 1.451 177.283 175.800 0.054 0.000 1.091 53 F CA 0.185 58.239 58.000 0.089 0.000 1.300 53 F CB 0.672 39.757 39.000 0.141 0.000 1.071 53 F HN 0.221 nan 8.300 nan 0.000 0.578 54 G N -0.262 108.613 108.800 0.125 0.000 2.176 54 G HA2 0.022 3.982 3.960 -0.000 0.000 0.232 54 G HA3 0.022 3.982 3.960 -0.000 0.000 0.232 54 G C 0.997 175.906 174.900 0.015 0.000 0.986 54 G CA -0.097 45.035 45.100 0.054 0.000 0.643 54 G HN 0.975 nan 8.290 nan 0.000 0.522 55 G N 0.071 108.891 108.800 0.035 0.000 2.594 55 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.297 55 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.297 55 G C 0.680 175.557 174.900 -0.039 0.000 1.273 55 G CA 1.739 46.781 45.100 -0.096 0.000 0.974 55 G HN 1.909 nan 8.290 nan 0.000 0.552 56 Y N -0.930 119.379 120.300 0.015 0.000 2.462 56 Y HA 0.416 4.966 4.550 -0.000 0.000 0.261 56 Y C 2.595 178.492 175.900 -0.006 0.000 1.146 56 Y CA 1.055 59.161 58.100 0.011 0.000 1.283 56 Y CB -0.926 37.530 38.460 -0.008 0.000 1.090 56 Y HN 0.722 nan 8.280 nan 0.000 0.526 57 T N -2.389 112.172 114.554 0.012 0.000 3.107 57 T HA 0.516 4.866 4.350 -0.000 0.000 0.249 57 T C 1.159 175.851 174.700 -0.013 0.000 1.096 57 T CA 0.296 62.411 62.100 0.025 0.000 1.012 57 T CB -0.682 68.142 68.868 -0.073 0.000 0.977 57 T HN 0.858 nan 8.240 nan 0.000 0.527 61 P HA 0.024 nan 4.420 nan 0.000 0.216 61 P C 1.752 179.128 177.300 0.127 0.000 1.150 61 P CA 1.903 64.830 63.100 -0.289 0.000 0.837 61 P CB -0.317 30.870 31.700 -0.855 0.000 0.786 62 A N 0.037 122.877 122.820 0.034 0.000 1.883 62 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 62 A C 2.000 179.594 177.584 0.017 0.000 1.186 62 A CA 2.180 54.233 52.037 0.027 0.000 0.624 62 A CB -1.479 17.521 19.000 0.000 0.000 0.822 62 A HN 0.095 nan 8.150 nan 0.000 0.444 63 D N -1.049 119.371 120.400 0.034 0.000 2.104 63 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 63 D C 1.628 177.989 176.300 0.102 0.000 0.994 63 D CA 1.400 55.428 54.000 0.047 0.000 0.830 63 D CB -0.545 40.274 40.800 0.030 0.000 0.959 63 D HN 0.456 nan 8.370 nan 0.000 0.452 64 F N 1.708 121.667 119.950 0.014 0.000 2.095 64 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 64 F C 2.440 178.284 175.800 0.072 0.000 1.104 64 F CA 1.542 59.608 58.000 0.110 0.000 1.232 64 F CB -0.105 38.983 39.000 0.147 0.000 0.987 64 F HN -0.204 nan 8.300 nan 0.000 0.475 65 R N 0.352 120.831 120.500 -0.035 0.000 2.096 65 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 65 R C 2.084 177.991 176.300 -0.657 0.000 1.139 65 R CA 1.998 57.783 56.100 -0.525 0.000 0.952 65 R CB -0.420 29.544 30.300 -0.560 0.000 0.854 65 R HN 0.256 nan 8.270 nan 0.000 0.436 66 E N -0.038 119.978 120.200 -0.306 0.000 2.150 66 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 66 E C 1.625 178.209 176.600 -0.027 0.000 0.985 66 E CA 0.875 57.195 56.400 -0.134 0.000 0.814 66 E CB -0.358 29.330 29.700 -0.021 0.000 0.752 66 E HN 0.400 nan 8.360 nan 0.000 0.466 67 F N 1.168 120.994 119.950 -0.207 0.000 2.146 67 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 67 F C 2.075 177.737 175.800 -0.229 0.000 1.096 67 F CA 0.916 58.801 58.000 -0.192 0.000 1.275 67 F CB -0.267 38.608 39.000 -0.209 0.000 1.008 67 F HN -0.211 nan 8.300 nan 0.000 0.480 68 V N 0.169 119.760 119.914 -0.538 0.000 2.307 68 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 68 V C 2.381 178.398 176.094 -0.128 0.000 1.045 68 V CA 1.713 63.703 62.300 -0.517 0.000 1.024 68 V CB -0.948 30.585 31.823 -0.483 0.000 0.651 68 V HN 0.278 nan 8.190 nan 0.000 0.449 69 F N 1.021 120.831 119.950 -0.233 0.000 2.126 69 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 69 F C 2.466 178.191 175.800 -0.124 0.000 1.096 69 F CA 1.098 59.016 58.000 -0.136 0.000 1.255 69 F CB -1.453 37.494 39.000 -0.088 0.000 0.997 69 F HN 0.153 nan 8.300 nan 0.000 0.479 70 A N -0.017 122.832 122.820 0.048 0.000 1.930 70 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 70 A C 2.351 179.890 177.584 -0.076 0.000 1.175 70 A CA 1.321 53.350 52.037 -0.013 0.000 0.627 70 A CB -0.922 18.071 19.000 -0.012 0.000 0.815 70 A HN 0.353 nan 8.150 nan 0.000 0.443 71 I N -0.462 120.004 120.570 -0.174 0.000 2.286 71 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 71 I C 2.971 179.027 176.117 -0.102 0.000 1.104 71 I CA 0.834 62.021 61.300 -0.188 0.000 1.397 71 I CB -0.350 37.443 38.000 -0.345 0.000 1.072 71 I HN 0.342 nan 8.210 nan 0.000 0.417 72 A N 0.968 123.742 122.820 -0.077 0.000 1.865 72 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 72 A C 1.934 179.531 177.584 0.023 0.000 1.191 72 A CA 2.321 54.359 52.037 0.002 0.000 0.623 72 A CB -0.720 18.309 19.000 0.049 0.000 0.826 72 A HN 0.352 nan 8.150 nan 0.000 0.444 73 D N -0.456 119.937 120.400 -0.011 0.000 2.123 73 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 73 D C 1.872 178.168 176.300 -0.007 0.000 0.992 73 D CA 1.571 55.560 54.000 -0.017 0.000 0.833 73 D CB -0.304 40.482 40.800 -0.023 0.000 0.954 73 D HN 0.591 nan 8.370 nan 0.000 0.455 74 K N 0.971 121.363 120.400 -0.013 0.000 2.057 74 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 74 K C 1.945 178.549 176.600 0.007 0.000 1.049 74 K CA 0.798 57.078 56.287 -0.011 0.000 0.931 74 K CB -0.047 32.439 32.500 -0.023 0.000 0.714 74 K HN -0.013 nan 8.250 nan 0.000 0.440 75 V N 0.288 120.215 119.914 0.022 0.000 2.427 75 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 75 V C 1.383 177.519 176.094 0.071 0.000 1.051 75 V CA 1.572 63.906 62.300 0.057 0.000 1.048 75 V CB -0.619 31.247 31.823 0.072 0.000 0.666 75 V HN 0.716 nan 8.190 nan 0.000 0.456 76 G N -0.310 108.526 108.800 0.061 0.000 2.165 76 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 76 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 76 G C -0.222 174.719 174.900 0.068 0.000 1.035 76 G CA 0.001 45.125 45.100 0.039 0.000 0.744 76 G HN 0.410 nan 8.290 nan 0.000 0.501 77 F N 1.908 121.824 119.950 -0.058 0.000 2.388 77 F HA 0.697 5.224 4.527 -0.000 0.000 0.358 77 F C 0.637 176.378 175.800 -0.097 0.000 1.122 77 F CA -0.415 57.547 58.000 -0.063 0.000 1.056 77 F CB 1.061 40.032 39.000 -0.047 0.000 1.155 77 F HN 0.510 nan 8.300 nan 0.000 0.461 78 A N 6.664 129.266 122.820 -0.363 0.000 2.520 78 A HA 0.158 4.478 4.320 -0.000 0.000 0.245 78 A C 1.366 178.833 177.584 -0.195 0.000 1.072 78 A CA -0.197 51.680 52.037 -0.266 0.000 0.761 78 A CB 0.196 19.018 19.000 -0.296 0.000 1.004 78 A HN 1.037 nan 8.150 nan 0.000 0.499 79 R N 1.148 121.506 120.500 -0.237 0.000 2.127 79 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 79 R C 1.509 177.696 176.300 -0.188 0.000 1.134 79 R CA 1.578 57.460 56.100 -0.363 0.000 0.975 79 R CB -0.036 29.775 30.300 -0.815 0.000 0.865 79 R HN 0.929 nan 8.270 nan 0.000 0.447 80 E N 0.865 120.969 120.200 -0.160 0.000 2.409 80 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 80 E C 1.095 177.664 176.600 -0.052 0.000 1.024 80 E CA 0.918 57.263 56.400 -0.093 0.000 0.861 80 E CB -0.101 29.539 29.700 -0.100 0.000 0.788 80 E HN 0.391 nan 8.360 nan 0.000 0.521 81 R N 0.502 120.969 120.500 -0.055 0.000 2.334 81 R HA 0.346 4.686 4.340 -0.000 0.000 0.216 81 R C 0.508 176.958 176.300 0.251 0.000 0.905 81 R CA -0.076 56.035 56.100 0.018 0.000 1.064 81 R CB 0.317 30.460 30.300 -0.260 0.000 1.046 81 R HN 0.115 nan 8.270 nan 0.000 0.508 82 I N 1.749 122.458 120.570 0.231 0.000 2.353 82 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 82 I C -0.068 176.126 176.117 0.128 0.000 0.992 82 I CA -0.605 60.823 61.300 0.215 0.000 1.268 82 I CB 1.431 39.564 38.000 0.223 0.000 1.387 82 I HN -0.122 nan 8.210 nan 0.000 0.478 83 I N 7.028 127.656 120.570 0.097 0.000 2.336 83 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 83 I C -0.466 175.684 176.117 0.055 0.000 0.991 83 I CA -0.439 60.901 61.300 0.067 0.000 1.227 83 I CB 1.114 39.151 38.000 0.062 0.000 1.366 83 I HN 0.312 nan 8.210 nan 0.000 0.466 84 L N 5.888 127.111 121.223 -0.000 0.000 2.296 84 L HA 0.689 5.029 4.340 -0.000 0.000 0.286 84 L C 0.419 177.418 176.870 0.216 0.000 1.023 84 L CA -0.369 54.436 54.840 -0.057 0.000 0.812 84 L CB 1.541 43.212 42.059 -0.646 0.000 1.223 84 L HN 0.716 nan 8.230 nan 0.000 0.421 85 G N 1.278 110.327 108.800 0.413 0.000 2.481 85 G HA2 0.632 4.592 3.960 -0.000 0.000 0.315 85 G HA3 0.632 4.592 3.960 -0.000 0.000 0.315 85 G C -0.780 174.417 174.900 0.494 0.000 1.231 85 G CA -0.655 44.698 45.100 0.421 0.000 0.968 85 G HN 0.644 nan 8.290 nan 0.000 0.482 86 G N -0.011 108.925 108.800 0.226 0.000 2.437 86 G HA2 0.465 4.425 3.960 -0.000 0.000 0.315 86 G HA3 0.465 4.425 3.960 -0.000 0.000 0.315 86 G C -1.207 173.658 174.900 -0.059 0.000 1.210 86 G CA -0.340 44.677 45.100 -0.139 0.000 0.943 86 G HN 0.547 nan 8.290 nan 0.000 0.471 87 D N 0.956 121.345 120.400 -0.019 0.000 2.225 87 D HA 0.279 4.919 4.640 -0.000 0.000 0.248 87 D C 0.727 177.077 176.300 0.083 0.000 1.096 87 D CA -0.124 53.929 54.000 0.088 0.000 0.863 87 D CB 0.287 41.152 40.800 0.108 0.000 1.156 87 D HN 0.535 nan 8.370 nan 0.000 0.450 88 H N 2.375 121.481 119.070 0.059 0.000 2.713 88 H HA -0.172 4.384 4.556 -0.000 0.000 0.311 88 H C -0.327 174.858 175.328 -0.238 0.000 1.175 88 H CA 0.289 56.188 56.048 -0.249 0.000 1.143 88 H CB -1.298 28.440 29.762 -0.039 0.000 1.434 88 H HN 0.471 nan 8.280 nan 0.000 0.418 89 L N 0.203 121.311 121.223 -0.191 0.000 2.426 89 L HA 0.415 4.755 4.340 -0.000 0.000 0.271 89 L C 1.375 178.204 176.870 -0.069 0.000 1.169 89 L CA 1.192 55.931 54.840 -0.167 0.000 0.836 89 L CB 1.288 43.189 42.059 -0.263 0.000 1.112 89 L HN 0.614 nan 8.230 nan 0.000 0.465 90 G N 3.168 111.978 108.800 0.017 0.000 2.340 90 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.282 90 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.282 90 G C -2.771 172.241 174.900 0.186 0.000 1.312 90 G CA -0.504 44.646 45.100 0.084 0.000 0.942 90 G HN 0.389 nan 8.290 nan 0.000 0.495 91 P HA 0.056 nan 4.420 nan 0.000 0.255 91 P C 1.170 178.558 177.300 0.148 0.000 1.357 91 P CA 0.482 63.777 63.100 0.324 0.000 0.839 91 P CB -0.336 31.499 31.700 0.224 0.000 1.356 92 N N 1.081 119.784 118.700 0.004 0.000 2.272 92 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 92 N C 1.316 176.742 175.510 -0.140 0.000 1.014 92 N CA 1.741 54.753 53.050 -0.064 0.000 0.870 92 N CB -0.972 37.465 38.487 -0.083 0.000 0.975 92 N HN 0.248 nan 8.380 nan 0.000 0.433 93 C N -3.352 115.747 119.300 -0.336 0.000 2.906 93 C HA 0.443 4.903 4.460 -0.000 0.000 0.274 93 C C 0.992 175.697 174.990 -0.474 0.000 1.257 93 C CA -1.192 57.561 59.018 -0.441 0.000 1.695 93 C CB -1.589 25.809 27.740 -0.569 0.000 1.958 93 C HN 0.419 nan 8.230 nan 0.000 0.619 94 W N 2.232 123.544 121.300 0.020 0.000 2.771 94 W HA 0.248 4.908 4.660 -0.000 0.000 0.412 94 W C 1.662 178.179 176.519 -0.002 0.000 0.965 94 W CA -0.222 57.127 57.345 0.008 0.000 2.045 94 W CB -0.718 28.755 29.460 0.022 0.000 1.176 94 W HN 0.670 nan 8.180 nan 0.000 0.634 95 Q N -0.168 119.709 119.800 0.128 0.000 2.482 95 Q HA -0.130 4.210 4.340 -0.000 0.000 0.209 95 Q C 1.324 177.357 176.000 0.056 0.000 0.961 95 Q CA 0.991 56.843 55.803 0.082 0.000 0.945 95 Q CB 0.192 28.952 28.738 0.036 0.000 1.012 95 Q HN -0.001 nan 8.270 nan 0.000 0.515 96 Q N 1.191 121.028 119.800 0.061 0.000 2.269 96 Q HA 0.089 4.429 4.340 -0.000 0.000 0.201 96 Q C -0.068 175.957 176.000 0.041 0.000 0.946 96 Q CA 0.784 56.608 55.803 0.036 0.000 0.877 96 Q CB 0.407 29.158 28.738 0.022 0.000 0.963 96 Q HN 0.553 nan 8.270 nan 0.000 0.472 97 E N 1.102 121.344 120.200 0.070 0.000 2.421 97 E HA 0.075 4.425 4.350 -0.000 0.000 0.253 97 E C 0.068 176.690 176.600 0.037 0.000 1.277 97 E CA -0.327 56.103 56.400 0.049 0.000 0.968 97 E CB 0.190 29.924 29.700 0.057 0.000 1.040 97 E HN 0.253 nan 8.360 nan 0.000 0.512 98 N N -1.056 117.654 118.700 0.017 0.000 2.327 98 N HA -0.037 4.703 4.740 -0.000 0.000 0.257 98 N C 0.623 176.140 175.510 0.011 0.000 1.281 98 N CA -0.362 52.694 53.050 0.009 0.000 0.942 98 N CB 0.195 38.680 38.487 -0.003 0.000 1.199 98 N HN 0.203 nan 8.380 nan 0.000 0.532 99 V N -0.349 119.568 119.914 0.004 0.000 2.379 99 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 99 V C 1.587 177.676 176.094 -0.010 0.000 1.044 99 V CA 1.722 64.025 62.300 0.005 0.000 1.036 99 V CB -0.761 31.061 31.823 -0.001 0.000 0.664 99 V HN 0.625 nan 8.190 nan 0.000 0.453 100 D N 0.963 121.351 120.400 -0.020 0.000 2.097 100 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 100 D C 2.246 178.519 176.300 -0.045 0.000 0.989 100 D CA 1.784 55.764 54.000 -0.033 0.000 0.827 100 D CB -0.069 40.711 40.800 -0.032 0.000 0.966 100 D HN 0.460 nan 8.370 nan 0.000 0.456 101 A N 1.581 124.374 122.820 -0.045 0.000 1.898 101 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 101 A C 1.604 179.128 177.584 -0.100 0.000 1.181 101 A CA 1.201 53.196 52.037 -0.071 0.000 0.620 101 A CB -0.544 18.419 19.000 -0.060 0.000 0.819 101 A HN 0.266 nan 8.150 nan 0.000 0.442 105 K N 0.692 120.915 120.400 -0.295 0.000 2.097 105 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 105 K C 1.887 178.192 176.600 -0.492 0.000 1.049 105 K CA 1.679 57.629 56.287 -0.561 0.000 0.933 105 K CB 0.002 31.792 32.500 -1.183 0.000 0.717 105 K HN -0.063 nan 8.250 nan 0.000 0.442 106 S N 0.539 116.104 115.700 -0.225 0.000 2.383 106 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 106 S C 2.007 176.623 174.600 0.026 0.000 1.026 106 S CA 0.812 59.052 58.200 0.066 0.000 0.981 106 S CB -0.087 63.201 63.200 0.146 0.000 0.818 106 S HN 0.035 nan 8.310 nan 0.000 0.472 107 V N 1.951 121.850 119.914 -0.025 0.000 2.407 107 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 107 V C 2.562 178.652 176.094 -0.007 0.000 1.055 107 V CA 1.545 63.841 62.300 -0.007 0.000 1.049 107 V CB -0.418 31.395 31.823 -0.017 0.000 0.662 107 V HN 0.388 nan 8.190 nan 0.000 0.455 108 E N -0.497 119.673 120.200 -0.050 0.000 2.112 108 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 108 E C 2.068 178.654 176.600 -0.025 0.000 0.979 108 E CA 0.784 57.148 56.400 -0.059 0.000 0.814 108 E CB -0.312 29.313 29.700 -0.125 0.000 0.762 108 E HN 0.478 nan 8.360 nan 0.000 0.460 109 L N 0.895 122.127 121.223 0.014 0.000 1.978 109 L HA -0.217 4.123 4.340 -0.000 0.000 0.218 109 L C 2.274 179.239 176.870 0.159 0.000 1.075 109 L CA 1.703 56.630 54.840 0.144 0.000 0.767 109 L CB -0.771 41.469 42.059 0.302 0.000 0.890 109 L HN -0.082 nan 8.230 nan 0.000 0.434 110 V N -0.367 119.598 119.914 0.086 0.000 2.407 110 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 110 V C 2.648 178.810 176.094 0.112 0.000 1.055 110 V CA 2.079 64.424 62.300 0.074 0.000 1.049 110 V CB -0.764 31.092 31.823 0.056 0.000 0.662 110 V HN 0.472 nan 8.190 nan 0.000 0.455 111 K N 0.120 120.566 120.400 0.077 0.000 2.057 111 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 111 K C 2.310 178.947 176.600 0.061 0.000 1.049 111 K CA 1.461 57.785 56.287 0.062 0.000 0.931 111 K CB -0.369 32.149 32.500 0.029 0.000 0.714 111 K HN 0.485 nan 8.250 nan 0.000 0.440 112 A N 0.368 123.217 122.820 0.048 0.000 1.930 112 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 112 A C 1.865 179.439 177.584 -0.017 0.000 1.175 112 A CA 1.218 53.252 52.037 -0.004 0.000 0.627 112 A CB -0.643 18.318 19.000 -0.064 0.000 0.815 112 A HN 0.265 nan 8.150 nan 0.000 0.443 113 Y N -0.618 119.609 120.300 -0.122 0.000 2.242 113 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 113 Y C 2.590 178.541 175.900 0.084 0.000 1.137 113 Y CA 1.579 59.542 58.100 -0.227 0.000 1.181 113 Y CB -0.189 38.053 38.460 -0.363 0.000 0.989 113 Y HN 0.113 nan 8.280 nan 0.000 0.527 114 V N -0.348 119.702 119.914 0.226 0.000 2.407 114 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 114 V C 2.247 178.433 176.094 0.153 0.000 1.041 114 V CA 1.537 63.955 62.300 0.196 0.000 1.040 114 V CB -0.372 31.538 31.823 0.145 0.000 0.671 114 V HN 0.285 nan 8.190 nan 0.000 0.455 115 R N 0.323 120.890 120.500 0.111 0.000 2.096 115 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 115 R C 2.200 178.557 176.300 0.094 0.000 1.127 115 R CA 1.506 57.653 56.100 0.079 0.000 0.968 115 R CB -0.514 29.815 30.300 0.047 0.000 0.861 115 R HN 0.509 nan 8.270 nan 0.000 0.440 116 A N -0.135 122.764 122.820 0.132 0.000 2.209 116 A HA 0.131 4.451 4.320 -0.000 0.000 0.212 116 A C 1.392 179.079 177.584 0.172 0.000 1.158 116 A CA 1.012 53.142 52.037 0.156 0.000 0.742 116 A CB -0.127 18.997 19.000 0.206 0.000 0.790 116 A HN 0.506 nan 8.150 nan 0.000 0.472 117 G N -2.194 106.728 108.800 0.203 0.000 2.141 117 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.231 117 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.231 117 G C -0.076 174.898 174.900 0.122 0.000 0.984 117 G CA -0.119 45.057 45.100 0.126 0.000 0.660 117 G HN 0.287 nan 8.290 nan 0.000 0.525 118 F N 1.906 121.910 119.950 0.090 0.000 2.543 118 F HA 0.404 4.931 4.527 -0.000 0.000 0.375 118 F C 1.748 177.606 175.800 0.096 0.000 1.075 118 F CA 0.618 58.699 58.000 0.135 0.000 1.225 118 F CB 1.372 40.530 39.000 0.263 0.000 1.099 118 F HN 0.189 nan 8.300 nan 0.000 0.561 119 S N 0.918 116.732 115.700 0.190 0.000 2.512 119 S HA 0.149 4.619 4.470 -0.000 0.000 0.216 119 S C 0.370 174.994 174.600 0.041 0.000 1.006 119 S CA -0.486 57.764 58.200 0.084 0.000 0.915 119 S CB 0.009 63.234 63.200 0.042 0.000 0.824 119 S HN 0.553 nan 8.310 nan 0.000 0.497 120 K N 1.027 121.494 120.400 0.111 0.000 2.367 120 K HA 0.569 4.889 4.320 -0.000 0.000 0.263 120 K C -1.891 174.781 176.600 0.119 0.000 1.000 120 K CA -0.704 55.629 56.287 0.075 0.000 0.891 120 K CB 0.703 33.253 32.500 0.084 0.000 1.117 120 K HN 0.138 nan 8.250 nan 0.000 0.443 121 I N 3.716 124.337 120.570 0.084 0.000 2.410 121 I HA 0.139 4.309 4.170 -0.000 0.000 0.286 121 I C -0.369 175.896 176.117 0.247 0.000 1.009 121 I CA -0.463 60.926 61.300 0.147 0.000 1.111 121 I CB 1.400 39.518 38.000 0.198 0.000 1.262 121 I HN 0.569 nan 8.210 nan 0.000 0.443 122 H N 7.274 126.376 119.070 0.054 0.000 2.705 122 H HA 0.438 4.994 4.556 -0.000 0.000 0.291 122 H C -1.002 174.363 175.328 0.062 0.000 1.085 122 H CA -0.783 55.295 56.048 0.050 0.000 1.357 122 H CB 0.750 30.492 29.762 -0.034 0.000 1.419 122 H HN 0.465 nan 8.280 nan 0.000 0.462 123 L N 5.958 127.326 121.223 0.242 0.000 2.268 123 L HA 0.151 4.491 4.340 -0.000 0.000 0.289 123 L C -0.302 176.589 176.870 0.036 0.000 1.064 123 L CA -0.222 54.689 54.840 0.118 0.000 0.824 123 L CB 0.669 42.864 42.059 0.226 0.000 1.202 123 L HN 0.648 nan 8.230 nan 0.000 0.433 124 D N 3.369 123.704 120.400 -0.109 0.000 2.421 124 D HA 0.474 5.114 4.640 -0.000 0.000 0.254 124 D C -0.223 176.094 176.300 0.028 0.000 1.238 124 D CA -0.308 53.662 54.000 -0.051 0.000 0.919 124 D CB 1.886 42.585 40.800 -0.168 0.000 1.152 124 D HN 0.475 nan 8.370 nan 0.000 0.552 125 A N 2.980 125.843 122.820 0.072 0.000 2.749 125 A HA 0.409 4.729 4.320 -0.000 0.000 0.299 125 A C 0.744 178.364 177.584 0.061 0.000 1.105 125 A CA -0.306 51.768 52.037 0.061 0.000 0.987 125 A CB -0.339 18.693 19.000 0.053 0.000 1.180 125 A HN 0.458 nan 8.150 nan 0.000 0.528 129 C N 1.433 120.744 119.300 0.019 0.000 2.547 129 C HA 0.932 5.392 4.460 -0.000 0.000 0.411 129 C C 1.143 176.142 174.990 0.015 0.000 1.424 129 C CA -0.768 58.266 59.018 0.027 0.000 1.848 129 C CB 0.494 28.258 27.740 0.040 0.000 2.062 129 C HN 1.088 nan 8.230 nan 0.000 0.504 130 A N 0.401 123.231 122.820 0.017 0.000 2.545 130 A HA 0.455 4.775 4.320 -0.000 0.000 0.253 130 A C 1.287 178.873 177.584 0.003 0.000 1.074 130 A CA 1.005 53.047 52.037 0.007 0.000 0.760 130 A CB -1.082 17.922 19.000 0.007 0.000 1.005 130 A HN 2.232 nan 8.150 nan 0.000 0.506 131 G N 2.196 110.996 108.800 -0.001 0.000 2.308 131 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.221 131 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.221 131 G C 0.144 175.042 174.900 -0.003 0.000 1.032 131 G CA 0.181 45.279 45.100 -0.003 0.000 0.623 131 G HN 0.777 nan 8.290 nan 0.000 0.506 132 D N 3.250 123.650 120.400 -0.001 0.000 2.419 132 D HA 0.373 5.013 4.640 -0.000 0.000 0.236 132 D C -1.465 174.833 176.300 -0.003 0.000 1.165 132 D CA 0.045 54.045 54.000 -0.001 0.000 0.882 132 D CB 0.847 41.648 40.800 0.002 0.000 1.201 132 D HN 0.318 nan 8.370 nan 0.000 0.443 133 P HA 0.210 nan 4.420 nan 0.000 0.274 133 P C -0.480 176.817 177.300 -0.005 0.000 1.231 133 P CA -0.338 62.759 63.100 -0.005 0.000 0.790 133 P CB 0.978 32.674 31.700 -0.005 0.000 0.951 134 I N 3.320 123.885 120.570 -0.007 0.000 2.354 134 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 134 I C -1.307 174.804 176.117 -0.010 0.000 1.007 134 I CA -1.824 59.470 61.300 -0.009 0.000 1.167 134 I CB 0.564 38.557 38.000 -0.011 0.000 1.320 134 I HN 0.358 nan 8.210 nan 0.000 0.458 135 P HA 0.519 nan 4.420 nan 0.000 0.310 135 P C -0.556 176.742 177.300 -0.004 0.000 1.309 135 P CA -0.773 62.322 63.100 -0.008 0.000 0.769 135 P CB 1.285 32.978 31.700 -0.010 0.000 1.327 136 L N 0.109 121.332 121.223 0.001 0.000 2.349 136 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 136 L C 0.811 177.684 176.870 0.005 0.000 1.115 136 L CA -0.869 53.973 54.840 0.004 0.000 0.820 136 L CB 0.686 42.751 42.059 0.010 0.000 1.135 136 L HN 0.480 nan 8.230 nan 0.000 0.445 137 A N 5.101 127.923 122.820 0.003 0.000 2.498 137 A HA 0.225 4.545 4.320 -0.000 0.000 0.239 137 A C -1.634 175.957 177.584 0.011 0.000 1.068 137 A CA -0.923 51.117 52.037 0.004 0.000 0.766 137 A CB -0.093 18.907 19.000 0.001 0.000 1.003 137 A HN 0.630 nan 8.150 nan 0.000 0.497 138 P HA -0.110 nan 4.420 nan 0.000 0.222 138 P C 0.862 178.177 177.300 0.025 0.000 1.147 138 P CA 1.161 64.283 63.100 0.037 0.000 0.790 138 P CB 0.271 31.997 31.700 0.042 0.000 0.780 139 E N -0.752 119.454 120.200 0.011 0.000 2.051 139 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 139 E C 1.939 178.527 176.600 -0.019 0.000 0.991 139 E CA 2.053 58.452 56.400 -0.002 0.000 0.799 139 E CB -1.254 28.446 29.700 0.000 0.000 0.748 139 E HN 0.353 nan 8.360 nan 0.000 0.449 140 T N -1.280 113.267 114.554 -0.012 0.000 2.942 140 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 140 T C 2.059 176.748 174.700 -0.019 0.000 1.062 140 T CA 0.752 62.842 62.100 -0.017 0.000 1.139 140 T CB -0.494 68.368 68.868 -0.011 0.000 0.883 140 T HN -0.060 nan 8.240 nan 0.000 0.468 141 V N 2.296 122.208 119.914 -0.003 0.000 2.287 141 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 141 V C 3.164 179.215 176.094 -0.071 0.000 1.053 141 V CA 1.868 64.178 62.300 0.016 0.000 1.027 141 V CB -1.407 30.464 31.823 0.079 0.000 0.646 141 V HN 0.642 nan 8.190 nan 0.000 0.447 142 A N -0.244 122.467 122.820 -0.182 0.000 1.902 142 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 142 A C 2.182 179.651 177.584 -0.191 0.000 1.181 142 A CA 1.770 53.528 52.037 -0.465 0.000 0.623 142 A CB -0.432 18.377 19.000 -0.318 0.000 0.818 142 A HN 0.653 nan 8.150 nan 0.000 0.443 143 E N -0.372 119.772 120.200 -0.094 0.000 2.051 143 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 143 E C 2.248 178.804 176.600 -0.073 0.000 0.991 143 E CA 1.306 57.666 56.400 -0.066 0.000 0.799 143 E CB -0.264 29.404 29.700 -0.054 0.000 0.748 143 E HN 0.494 nan 8.360 nan 0.000 0.449 144 R N 0.850 121.318 120.500 -0.053 0.000 2.091 144 R HA -0.118 4.221 4.340 -0.000 0.000 0.238 144 R C 2.333 178.620 176.300 -0.022 0.000 1.136 144 R CA 1.531 57.611 56.100 -0.033 0.000 0.959 144 R CB -0.487 29.809 30.300 -0.006 0.000 0.856 144 R HN 0.211 nan 8.270 nan 0.000 0.437 145 A N 0.292 123.115 122.820 0.006 0.000 1.933 145 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 145 A C 2.285 179.830 177.584 -0.066 0.000 1.175 145 A CA 1.645 53.734 52.037 0.086 0.000 0.628 145 A CB -0.803 18.366 19.000 0.281 0.000 0.814 145 A HN 0.406 nan 8.150 nan 0.000 0.444 146 A N -0.541 122.166 122.820 -0.188 0.000 1.972 146 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 146 A C 2.189 179.546 177.584 -0.378 0.000 1.169 146 A CA 1.674 53.321 52.037 -0.649 0.000 0.635 146 A CB -0.814 17.961 19.000 -0.376 0.000 0.810 146 A HN 0.370 nan 8.150 nan 0.000 0.446 147 V N 0.190 119.985 119.914 -0.197 0.000 2.343 147 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 147 V C 2.543 178.602 176.094 -0.059 0.000 1.051 147 V CA 1.933 64.159 62.300 -0.123 0.000 1.036 147 V CB -0.741 31.020 31.823 -0.104 0.000 0.654 147 V HN 0.578 nan 8.190 nan 0.000 0.451 148 L N -0.655 120.526 121.223 -0.071 0.000 2.056 148 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 148 L C 2.711 179.553 176.870 -0.048 0.000 1.078 148 L CA 1.716 56.540 54.840 -0.025 0.000 0.749 148 L CB -0.759 41.303 42.059 0.005 0.000 0.901 148 L HN 0.505 nan 8.230 nan 0.000 0.433 149 C N -0.152 119.029 119.300 -0.199 0.000 2.429 149 C HA -0.236 4.224 4.460 -0.000 0.000 0.277 149 C C 2.789 177.677 174.990 -0.170 0.000 1.262 149 C CA 0.473 59.284 59.018 -0.344 0.000 1.733 149 C CB -0.846 26.434 27.740 -0.765 0.000 2.010 149 C HN 0.548 nan 8.230 nan 0.000 0.483 150 F N 2.030 121.818 119.950 -0.270 0.000 2.095 150 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 150 F C 2.331 178.084 175.800 -0.079 0.000 1.104 150 F CA 2.002 59.905 58.000 -0.161 0.000 1.232 150 F CB -0.650 38.254 39.000 -0.160 0.000 0.987 150 F HN 0.277 nan 8.300 nan 0.000 0.475 151 A N 0.383 123.323 122.820 0.200 0.000 1.865 151 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 151 A C 2.441 180.058 177.584 0.054 0.000 1.191 151 A CA 2.182 54.295 52.037 0.126 0.000 0.623 151 A CB -1.676 17.379 19.000 0.092 0.000 0.826 151 A HN 0.511 nan 8.150 nan 0.000 0.444 152 A N -0.623 122.238 122.820 0.068 0.000 1.892 152 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 152 A C 1.998 179.631 177.584 0.083 0.000 1.188 152 A CA 2.328 54.436 52.037 0.119 0.000 0.631 152 A CB -0.562 18.591 19.000 0.256 0.000 0.822 152 A HN 0.562 nan 8.150 nan 0.000 0.447 153 E N 0.253 120.465 120.200 0.019 0.000 2.106 153 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 153 E C 2.245 178.772 176.600 -0.122 0.000 0.984 153 E CA 1.489 57.866 56.400 -0.039 0.000 0.806 153 E CB -0.234 29.387 29.700 -0.132 0.000 0.750 153 E HN 0.719 nan 8.360 nan 0.000 0.458 154 S N -0.730 114.848 115.700 -0.203 0.000 2.447 154 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 154 S C 1.828 176.386 174.600 -0.070 0.000 1.006 154 S CA 1.082 59.167 58.200 -0.192 0.000 0.957 154 S CB -0.197 62.881 63.200 -0.203 0.000 0.773 154 S HN 0.227 nan 8.310 nan 0.000 0.507 155 V N -2.380 117.519 119.914 -0.025 0.000 3.661 155 V HA 0.658 4.778 4.120 -0.000 0.000 0.271 155 V C 0.919 177.023 176.094 0.017 0.000 1.315 155 V CA -0.308 61.995 62.300 0.004 0.000 1.072 155 V CB -0.889 30.948 31.823 0.023 0.000 0.830 155 V HN 0.568 nan 8.190 nan 0.000 0.443 156 A N 2.263 125.095 122.820 0.019 0.000 2.407 156 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 156 A C 0.879 178.472 177.584 0.016 0.000 1.082 156 A CA 0.636 52.690 52.037 0.030 0.000 0.785 156 A CB -0.011 19.012 19.000 0.039 0.000 1.020 156 A HN 0.774 nan 8.150 nan 0.000 0.489 157 T N -0.205 114.361 114.554 0.021 0.000 2.754 157 T HA 0.232 4.582 4.350 -0.000 0.000 0.286 157 T C 0.403 175.110 174.700 0.012 0.000 0.997 157 T CA 0.485 62.594 62.100 0.015 0.000 0.982 157 T CB 0.273 69.152 68.868 0.018 0.000 1.027 157 T HN 0.548 nan 8.240 nan 0.000 0.529 158 D N -0.261 120.144 120.400 0.008 0.000 2.178 158 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 158 D C 1.973 178.278 176.300 0.009 0.000 0.980 158 D CA 1.023 55.027 54.000 0.007 0.000 0.842 158 D CB -0.456 40.346 40.800 0.004 0.000 0.948 158 D HN 0.601 nan 8.370 nan 0.000 0.472 159 C N 0.258 119.564 119.300 0.010 0.000 2.486 159 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 159 C C 2.598 177.596 174.990 0.013 0.000 1.302 159 C CA 0.168 59.192 59.018 0.010 0.000 1.720 159 C CB -0.800 26.947 27.740 0.011 0.000 2.030 159 C HN 0.362 nan 8.230 nan 0.000 0.490 160 Q N 0.343 120.155 119.800 0.019 0.000 2.096 160 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 160 Q C 2.503 178.512 176.000 0.015 0.000 0.982 160 Q CA 1.393 57.211 55.803 0.024 0.000 0.850 160 Q CB -0.230 28.530 28.738 0.037 0.000 0.901 160 Q HN 0.578 nan 8.270 nan 0.000 0.422 161 R N 0.809 121.319 120.500 0.016 0.000 2.083 161 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 161 R C 1.735 178.040 176.300 0.009 0.000 1.137 161 R CA 1.523 57.633 56.100 0.018 0.000 0.951 161 R CB 0.012 30.325 30.300 0.021 0.000 0.851 161 R HN 0.329 nan 8.270 nan 0.000 0.434 162 E N -0.394 119.810 120.200 0.007 0.000 2.409 162 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 162 E C 1.620 178.216 176.600 -0.007 0.000 1.024 162 E CA 0.554 56.957 56.400 0.004 0.000 0.861 162 E CB 0.231 29.934 29.700 0.005 0.000 0.788 162 E HN 0.300 nan 8.360 nan 0.000 0.521 163 Q N -0.278 119.515 119.800 -0.012 0.000 2.352 163 Q HA 0.158 4.498 4.340 -0.000 0.000 0.212 163 Q C 0.508 176.479 176.000 -0.050 0.000 0.888 163 Q CA 0.042 55.834 55.803 -0.019 0.000 0.934 163 Q CB 0.623 29.359 28.738 -0.003 0.000 1.093 163 Q HN 0.293 nan 8.270 nan 0.000 0.523 164 L N 1.456 122.627 121.223 -0.086 0.000 2.410 164 L HA 0.109 4.449 4.340 -0.000 0.000 0.273 164 L C -0.077 176.606 176.870 -0.311 0.000 1.152 164 L CA 0.210 54.923 54.840 -0.212 0.000 0.855 164 L CB 0.758 42.652 42.059 -0.275 0.000 1.129 164 L HN -0.109 nan 8.230 nan 0.000 0.463 165 S N 2.240 117.730 115.700 -0.350 0.000 2.532 165 S HA 0.578 5.048 4.470 -0.000 0.000 0.299 165 S C -1.173 173.222 174.600 -0.341 0.000 1.105 165 S CA -0.501 57.534 58.200 -0.274 0.000 1.018 165 S CB 1.167 64.307 63.200 -0.100 0.000 1.021 165 S HN 0.232 nan 8.310 nan 0.000 0.483 166 Y N 0.858 121.209 120.300 0.086 0.000 2.420 166 Y HA 0.648 5.198 4.550 -0.000 0.000 0.334 166 Y C 0.048 175.993 175.900 0.075 0.000 1.094 166 Y CA -0.999 57.168 58.100 0.112 0.000 1.126 166 Y CB 1.011 39.574 38.460 0.173 0.000 1.217 166 Y HN 0.284 nan 8.280 nan 0.000 0.462 167 V N 4.614 124.687 119.914 0.265 0.000 2.540 167 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 167 V C -0.133 176.096 176.094 0.224 0.000 1.035 167 V CA -0.898 61.480 62.300 0.130 0.000 0.873 167 V CB 1.418 33.215 31.823 -0.042 0.000 0.992 167 V HN 0.692 nan 8.190 nan 0.000 0.428 168 I N 1.269 121.900 120.570 0.102 0.000 2.982 168 I HA 1.079 5.249 4.170 -0.000 0.000 0.312 168 I C 0.406 176.544 176.117 0.035 0.000 1.041 168 I CA -0.524 60.822 61.300 0.076 0.000 1.053 168 I CB 2.045 39.926 38.000 -0.199 0.000 1.248 168 I HN 0.968 nan 8.210 nan 0.000 0.471 169 G N 1.361 110.193 108.800 0.055 0.000 2.712 169 G HA2 0.139 4.099 3.960 -0.000 0.000 0.683 169 G HA3 0.139 4.099 3.960 -0.000 0.000 0.683 169 G C -0.610 174.390 174.900 0.167 0.000 1.320 169 G CA -0.189 44.941 45.100 0.050 0.000 0.847 169 G HN 1.125 nan 8.290 nan 0.000 0.553 170 T N -1.048 113.559 114.554 0.089 0.000 2.894 170 T HA 0.577 4.927 4.350 -0.000 0.000 0.309 170 T C 1.156 175.850 174.700 -0.010 0.000 1.208 170 T CA 0.740 62.899 62.100 0.099 0.000 1.016 170 T CB 1.575 70.541 68.868 0.164 0.000 1.192 170 T HN 1.123 nan 8.240 nan 0.000 0.491 171 E N 2.313 122.478 120.200 -0.059 0.000 2.299 171 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 171 E C 0.565 177.131 176.600 -0.057 0.000 0.998 171 E CA 0.460 56.815 56.400 -0.075 0.000 0.851 171 E CB -0.367 29.285 29.700 -0.080 0.000 0.795 171 E HN 0.393 nan 8.360 nan 0.000 0.492 172 V N 4.329 124.225 119.914 -0.031 0.000 2.599 172 V HA 0.067 4.187 4.120 -0.000 0.000 0.300 172 V C -1.873 174.190 176.094 -0.052 0.000 1.034 172 V CA -0.920 61.352 62.300 -0.046 0.000 1.115 172 V CB 0.112 31.910 31.823 -0.042 0.000 0.934 172 V HN 0.175 nan 8.190 nan 0.000 0.485 173 P HA 0.232 nan 4.420 nan 0.000 0.269 173 P C -0.136 177.135 177.300 -0.049 0.000 1.215 173 P CA -0.168 62.892 63.100 -0.066 0.000 0.780 173 P CB 0.519 32.179 31.700 -0.067 0.000 0.898 187 I N 3.898 124.596 120.570 0.213 0.000 2.471 187 I HA 0.054 4.224 4.170 -0.000 0.000 0.286 187 I C 0.279 176.489 176.117 0.153 0.000 1.079 187 I CA 0.220 61.605 61.300 0.142 0.000 1.398 187 I CB 1.298 39.386 38.000 0.147 0.000 1.403 187 I HN 0.258 nan 8.210 nan 0.000 0.530 188 T N 5.829 120.432 114.554 0.082 0.000 2.831 188 T HA -0.002 4.347 4.350 -0.000 0.000 0.291 188 T C 0.072 174.875 174.700 0.171 0.000 0.981 188 T CA -0.199 61.948 62.100 0.079 0.000 1.174 188 T CB -0.413 68.456 68.868 0.002 0.000 0.929 188 T HN 0.279 nan 8.240 nan 0.000 0.532 189 H N 1.886 120.931 119.070 -0.042 0.000 2.815 189 H HA 0.095 4.651 4.556 -0.000 0.000 0.350 189 H C 1.451 176.711 175.328 -0.113 0.000 1.080 189 H CA -0.950 55.067 56.048 -0.053 0.000 1.433 189 H CB 0.279 30.011 29.762 -0.050 0.000 1.432 189 H HN 0.305 nan 8.280 nan 0.000 0.592 190 V N 2.682 122.575 119.914 -0.034 0.000 2.343 190 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 190 V C 2.154 178.039 176.094 -0.349 0.000 1.051 190 V CA 2.317 64.480 62.300 -0.228 0.000 1.036 190 V CB -0.499 31.222 31.823 -0.170 0.000 0.654 190 V HN 0.904 nan 8.190 nan 0.000 0.451 191 E N 0.099 120.203 120.200 -0.160 0.000 2.118 191 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 191 E C 1.575 178.093 176.600 -0.137 0.000 0.992 191 E CA 1.895 58.216 56.400 -0.131 0.000 0.804 191 E CB -0.383 29.300 29.700 -0.029 0.000 0.741 191 E HN 0.571 nan 8.360 nan 0.000 0.458 192 D N 1.112 121.449 120.400 -0.106 0.000 2.123 192 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 192 D C 2.099 178.312 176.300 -0.145 0.000 0.976 192 D CA 1.552 55.492 54.000 -0.100 0.000 0.831 192 D CB -0.361 40.388 40.800 -0.085 0.000 0.974 192 D HN 0.358 nan 8.370 nan 0.000 0.469 193 A N 1.419 124.098 122.820 -0.235 0.000 1.908 193 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 193 A C 2.348 179.689 177.584 -0.405 0.000 1.181 193 A CA 2.347 54.203 52.037 -0.302 0.000 0.627 193 A CB -0.759 18.009 19.000 -0.386 0.000 0.818 193 A HN 0.235 nan 8.150 nan 0.000 0.445 194 A N 0.073 122.519 122.820 -0.623 0.000 1.908 194 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 194 A C 1.973 179.528 177.584 -0.048 0.000 1.181 194 A CA 2.216 54.062 52.037 -0.319 0.000 0.627 194 A CB -0.770 18.049 19.000 -0.300 0.000 0.818 194 A HN 0.649 nan 8.150 nan 0.000 0.445 195 N N -1.108 117.550 118.700 -0.069 0.000 2.270 195 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 195 N C 1.662 177.194 175.510 0.037 0.000 1.016 195 N CA 1.885 54.933 53.050 -0.003 0.000 0.870 195 N CB -0.258 38.222 38.487 -0.013 0.000 0.979 195 N HN 0.368 nan 8.380 nan 0.000 0.431 196 T N 0.658 115.221 114.554 0.014 0.000 2.708 196 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 196 T C 1.716 176.449 174.700 0.055 0.000 1.037 196 T CA 1.087 63.218 62.100 0.050 0.000 1.146 196 T CB -0.403 68.445 68.868 -0.032 0.000 0.865 196 T HN 0.170 nan 8.240 nan 0.000 0.435 197 L N 1.381 122.627 121.223 0.039 0.000 1.989 197 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 197 L C 2.504 179.425 176.870 0.085 0.000 1.071 197 L CA 1.814 56.693 54.840 0.065 0.000 0.749 197 L CB -0.633 41.556 42.059 0.216 0.000 0.890 197 L HN 0.077 nan 8.230 nan 0.000 0.431 198 R N -0.762 119.798 120.500 0.101 0.000 2.103 198 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 198 R C 2.221 178.571 176.300 0.084 0.000 1.132 198 R CA 2.663 58.814 56.100 0.085 0.000 0.925 198 R CB -0.760 29.586 30.300 0.076 0.000 0.842 198 R HN 0.682 nan 8.270 nan 0.000 0.430 199 T N -2.041 112.575 114.554 0.102 0.000 2.803 199 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 199 T C 1.650 176.401 174.700 0.085 0.000 1.052 199 T CA 1.720 63.873 62.100 0.089 0.000 1.136 199 T CB -0.566 68.352 68.868 0.083 0.000 0.864 199 T HN 0.423 nan 8.240 nan 0.000 0.467 200 H N 1.442 120.500 119.070 -0.020 0.000 2.357 200 H HA 0.094 4.650 4.556 -0.000 0.000 0.301 200 H C 2.694 177.911 175.328 -0.186 0.000 1.082 200 H CA 1.700 57.680 56.048 -0.114 0.000 1.342 200 H CB -0.297 29.300 29.762 -0.274 0.000 1.389 200 H HN 0.501 nan 8.280 nan 0.000 0.511 201 Q N 0.310 120.101 119.800 -0.016 0.000 2.084 201 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 201 Q C 2.092 178.140 176.000 0.080 0.000 0.978 201 Q CA 1.244 57.043 55.803 -0.007 0.000 0.844 201 Q CB 0.063 28.805 28.738 0.007 0.000 0.898 201 Q HN 0.373 nan 8.270 nan 0.000 0.426 202 K N 0.187 120.633 120.400 0.077 0.000 2.026 202 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 202 K C 2.130 178.792 176.600 0.103 0.000 1.048 202 K CA 1.160 57.494 56.287 0.078 0.000 0.929 202 K CB -0.176 32.358 32.500 0.056 0.000 0.713 202 K HN 0.149 nan 8.250 nan 0.000 0.439 203 A N 0.689 123.582 122.820 0.121 0.000 1.933 203 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 203 A C 1.913 179.622 177.584 0.209 0.000 1.175 203 A CA 1.254 53.367 52.037 0.127 0.000 0.628 203 A CB -0.573 18.479 19.000 0.087 0.000 0.814 203 A HN 0.165 nan 8.150 nan 0.000 0.444 204 F N -0.044 119.900 119.950 -0.010 0.000 2.113 204 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 204 F C 2.170 177.985 175.800 0.024 0.000 1.103 204 F CA 0.905 58.909 58.000 0.007 0.000 1.248 204 F CB -0.672 38.338 39.000 0.016 0.000 0.999 204 F HN 0.099 nan 8.300 nan 0.000 0.475 205 I N -0.202 120.504 120.570 0.226 0.000 2.264 205 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 205 I C 2.462 178.632 176.117 0.089 0.000 1.111 205 I CA 1.309 62.687 61.300 0.131 0.000 1.382 205 I CB -0.709 37.350 38.000 0.099 0.000 1.060 205 I HN 0.080 nan 8.210 nan 0.000 0.418 206 A N 0.146 123.013 122.820 0.078 0.000 2.121 206 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 206 A C 2.158 179.757 177.584 0.023 0.000 1.154 206 A CA 1.113 53.175 52.037 0.042 0.000 0.679 206 A CB -0.351 18.666 19.000 0.030 0.000 0.795 206 A HN 0.345 nan 8.150 nan 0.000 0.458 207 R N -1.723 118.797 120.500 0.033 0.000 2.432 207 R HA 0.228 4.568 4.340 -0.000 0.000 0.260 207 R C 1.024 177.393 176.300 0.115 0.000 0.935 207 R CA 0.572 56.686 56.100 0.024 0.000 1.080 207 R CB 0.273 30.553 30.300 -0.034 0.000 1.155 207 R HN 0.645 nan 8.270 nan 0.000 0.531 208 G N 1.282 110.137 108.800 0.092 0.000 2.157 208 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 208 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 208 G C 0.251 175.199 174.900 0.080 0.000 0.979 208 G CA -0.230 44.928 45.100 0.096 0.000 0.650 208 G HN 0.263 nan 8.290 nan 0.000 0.529 209 L N 1.704 122.979 121.223 0.086 0.000 3.029 209 L HA 0.301 4.641 4.340 -0.000 0.000 0.231 209 L C 1.980 178.943 176.870 0.155 0.000 1.327 209 L CA 0.125 55.016 54.840 0.086 0.000 1.166 209 L CB 0.100 42.156 42.059 -0.006 0.000 1.532 209 L HN 0.141 nan 8.230 nan 0.000 0.473 210 T N -0.819 113.804 114.554 0.114 0.000 2.701 210 T HA -0.209 4.141 4.350 -0.000 0.000 0.263 210 T C 1.739 176.499 174.700 0.101 0.000 1.040 210 T CA 1.673 63.835 62.100 0.104 0.000 1.147 210 T CB 0.128 69.039 68.868 0.071 0.000 0.865 210 T HN 0.535 nan 8.240 nan 0.000 0.426 211 E N 0.920 121.171 120.200 0.084 0.000 2.106 211 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 211 E C 2.309 178.981 176.600 0.120 0.000 0.984 211 E CA 0.885 57.333 56.400 0.080 0.000 0.806 211 E CB -0.196 29.538 29.700 0.056 0.000 0.750 211 E HN 0.453 nan 8.360 nan 0.000 0.458 212 A N 0.990 123.899 122.820 0.148 0.000 1.969 212 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 212 A C 2.101 179.865 177.584 0.301 0.000 1.169 212 A CA 1.019 53.198 52.037 0.237 0.000 0.635 212 A CB -0.511 18.589 19.000 0.166 0.000 0.810 212 A HN 0.394 nan 8.150 nan 0.000 0.445 213 L N 0.557 121.936 121.223 0.259 0.000 2.201 213 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 213 L C 2.595 179.540 176.870 0.124 0.000 1.105 213 L CA 2.503 57.463 54.840 0.200 0.000 0.775 213 L CB -0.722 41.421 42.059 0.141 0.000 0.913 213 L HN 0.548 nan 8.230 nan 0.000 0.440 214 T N -3.805 110.819 114.554 0.116 0.000 3.007 214 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 214 T C 1.896 176.651 174.700 0.092 0.000 1.107 214 T CA 0.948 63.093 62.100 0.074 0.000 1.118 214 T CB -0.453 68.449 68.868 0.057 0.000 0.889 214 T HN 0.391 nan 8.240 nan 0.000 0.506 215 R N 0.416 121.020 120.500 0.174 0.000 2.317 215 R HA 0.267 4.607 4.340 -0.000 0.000 0.208 215 R C -0.071 176.360 176.300 0.219 0.000 0.914 215 R CA -0.162 56.043 56.100 0.175 0.000 1.060 215 R CB 0.220 30.634 30.300 0.190 0.000 1.015 215 R HN 0.290 nan 8.270 nan 0.000 0.498 216 V N 3.325 123.380 119.914 0.235 0.000 2.425 216 V HA -0.034 4.086 4.120 -0.000 0.000 0.276 216 V C 1.418 177.542 176.094 0.050 0.000 1.017 216 V CA 0.552 62.953 62.300 0.168 0.000 1.062 216 V CB 0.367 32.225 31.823 0.059 0.000 0.997 216 V HN 0.289 nan 8.190 nan 0.000 0.476 217 I N 2.589 123.179 120.570 0.035 0.000 3.462 217 I HA 0.637 4.807 4.170 -0.000 0.000 0.290 217 I C 0.850 176.930 176.117 -0.062 0.000 1.236 217 I CA 0.466 61.750 61.300 -0.026 0.000 1.418 217 I CB 0.241 38.224 38.000 -0.030 0.000 1.102 217 I HN 0.520 nan 8.210 nan 0.000 0.441 218 A N 1.168 123.967 122.820 -0.035 0.000 2.606 218 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 218 A C -1.427 176.150 177.584 -0.011 0.000 1.082 218 A CA -0.499 51.512 52.037 -0.045 0.000 0.685 218 A CB 1.858 20.839 19.000 -0.031 0.000 1.284 218 A HN 0.243 nan 8.150 nan 0.000 0.408 219 I N 1.237 121.829 120.570 0.037 0.000 2.608 219 I HA 0.610 4.780 4.170 -0.000 0.000 0.295 219 I C -1.189 175.025 176.117 0.161 0.000 1.049 219 I CA -1.038 60.310 61.300 0.081 0.000 1.063 219 I CB 2.007 40.084 38.000 0.128 0.000 1.248 219 I HN 0.422 nan 8.210 nan 0.000 0.424 220 V N 7.513 127.457 119.914 0.050 0.000 2.461 220 V HA 0.361 4.481 4.120 -0.000 0.000 0.275 220 V C 0.165 176.282 176.094 0.037 0.000 1.047 220 V CA -0.291 62.016 62.300 0.011 0.000 0.955 220 V CB 1.013 32.707 31.823 -0.216 0.000 0.988 220 V HN 0.541 nan 8.190 nan 0.000 0.471 221 V N 2.678 122.616 119.914 0.039 0.000 3.155 221 V HA 0.750 4.870 4.120 -0.000 0.000 0.313 221 V C -0.641 175.433 176.094 -0.034 0.000 1.162 221 V CA -1.123 61.160 62.300 -0.027 0.000 1.048 221 V CB 2.073 33.822 31.823 -0.123 0.000 1.092 221 V HN 0.703 nan 8.190 nan 0.000 0.447 222 Q N 2.754 122.523 119.800 -0.052 0.000 2.398 222 Q HA 0.535 4.875 4.340 -0.000 0.000 0.251 222 Q C -2.210 173.763 176.000 -0.046 0.000 0.999 222 Q CA -1.868 53.893 55.803 -0.069 0.000 0.874 222 Q CB 1.772 30.439 28.738 -0.119 0.000 1.215 222 Q HN 0.637 nan 8.270 nan 0.000 0.470 223 P HA 0.218 nan 4.420 nan 0.000 0.261 223 P C -0.080 177.260 177.300 0.068 0.000 1.268 223 P CA 0.610 63.660 63.100 -0.083 0.000 0.833 223 P CB 0.447 31.764 31.700 -0.639 0.000 1.231 224 G N 0.038 108.887 108.800 0.082 0.000 2.288 224 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.205 224 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.205 224 G C -0.317 174.698 174.900 0.193 0.000 1.071 224 G CA -0.170 45.047 45.100 0.194 0.000 0.788 224 G HN 0.484 nan 8.290 nan 0.000 0.491 225 V N -2.962 117.020 119.914 0.114 0.000 2.588 225 V HA 0.979 5.099 4.120 -0.000 0.000 0.304 225 V C -0.479 175.672 176.094 0.094 0.000 1.042 225 V CA -0.512 61.853 62.300 0.109 0.000 0.877 225 V CB 1.961 33.827 31.823 0.071 0.000 0.996 225 V HN 0.708 nan 8.190 nan 0.000 0.425 226 E N 3.973 124.244 120.200 0.118 0.000 2.388 226 E HA 0.660 5.010 4.350 -0.000 0.000 0.281 226 E C -1.994 174.687 176.600 0.135 0.000 1.046 226 E CA -0.701 55.723 56.400 0.040 0.000 0.825 226 E CB 2.569 32.292 29.700 0.038 0.000 1.243 226 E HN 0.897 nan 8.360 nan 0.000 0.438 227 F N 1.059 121.047 119.950 0.064 0.000 2.613 227 F HA 0.751 5.278 4.527 -0.000 0.000 0.314 227 F C -0.776 175.025 175.800 0.002 0.000 1.075 227 F CA -0.745 57.272 58.000 0.028 0.000 0.945 227 F CB 1.321 40.379 39.000 0.095 0.000 1.310 227 F HN 0.382 nan 8.300 nan 0.000 0.467 228 D N -1.413 119.040 120.400 0.087 0.000 2.958 228 D HA 0.184 4.824 4.640 -0.000 0.000 0.306 228 D C 0.660 176.932 176.300 -0.046 0.000 1.226 228 D CA -0.400 53.538 54.000 -0.102 0.000 1.032 228 D CB 0.062 40.677 40.800 -0.309 0.000 1.400 228 D HN 0.631 nan 8.370 nan 0.000 0.587 229 H N 0.029 119.238 119.070 0.230 0.000 2.289 229 H HA -0.097 4.459 4.556 -0.000 0.000 0.294 229 H C 1.037 176.420 175.328 0.093 0.000 1.095 229 H CA 2.101 58.261 56.048 0.187 0.000 1.256 229 H CB -0.295 29.568 29.762 0.168 0.000 1.359 229 H HN 0.355 nan 8.280 nan 0.000 0.487 230 S N 0.145 115.935 115.700 0.150 0.000 2.941 230 S HA 0.141 4.611 4.470 -0.000 0.000 0.251 230 S C -0.407 174.212 174.600 0.032 0.000 1.029 230 S CA -0.543 57.700 58.200 0.070 0.000 1.062 230 S CB -0.431 62.816 63.200 0.078 0.000 0.977 230 S HN 0.362 nan 8.310 nan 0.000 0.552 231 N N 1.040 119.753 118.700 0.023 0.000 2.371 231 N HA 0.504 5.244 4.740 -0.000 0.000 0.291 231 N C -1.466 174.042 175.510 -0.003 0.000 1.053 231 N CA -0.377 52.679 53.050 0.011 0.000 0.870 231 N CB 1.181 39.682 38.487 0.024 0.000 1.503 231 N HN 0.198 nan 8.380 nan 0.000 0.485 232 I N 3.325 123.858 120.570 -0.061 0.000 2.354 232 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 232 I C -0.222 175.746 176.117 -0.248 0.000 0.989 232 I CA -0.857 60.342 61.300 -0.168 0.000 1.188 232 I CB 1.396 39.169 38.000 -0.378 0.000 1.342 232 I HN 0.399 nan 8.210 nan 0.000 0.457 233 I N 6.249 126.743 120.570 -0.126 0.000 2.281 233 I HA 0.154 4.324 4.170 -0.000 0.000 0.293 233 I C 0.480 176.543 176.117 -0.089 0.000 1.085 233 I CA -0.280 60.985 61.300 -0.059 0.000 1.257 233 I CB -0.577 37.458 38.000 0.058 0.000 1.430 233 I HN 0.422 nan 8.210 nan 0.000 0.489 234 H N 5.241 124.349 119.070 0.065 0.000 2.683 234 H HA 0.036 4.591 4.556 -0.000 0.000 0.339 234 H C -0.299 175.078 175.328 0.083 0.000 1.081 234 H CA -0.236 55.849 56.048 0.062 0.000 1.432 234 H CB 0.812 30.587 29.762 0.021 0.000 1.462 234 H HN 0.380 nan 8.280 nan 0.000 0.557 235 Y N 2.271 122.617 120.300 0.075 0.000 2.712 235 Y HA -0.072 4.478 4.550 -0.000 0.000 0.333 235 Y C -0.010 175.911 175.900 0.034 0.000 1.225 235 Y CA 0.324 58.433 58.100 0.015 0.000 1.499 235 Y CB 0.385 38.825 38.460 -0.033 0.000 1.288 235 Y HN 0.515 nan 8.280 nan 0.000 0.575 236 Q N 8.798 128.266 119.800 -0.554 0.000 2.464 236 Q HA 0.215 4.555 4.340 -0.000 0.000 0.256 236 Q C -1.895 173.673 176.000 -0.720 0.000 1.020 236 Q CA -1.960 53.572 55.803 -0.452 0.000 0.716 236 Q CB 1.676 30.293 28.738 -0.201 0.000 1.230 236 Q HN 0.515 nan 8.270 nan 0.000 0.494 237 P HA -0.239 nan 4.420 nan 0.000 0.217 237 P C 0.596 177.805 177.300 -0.151 0.000 1.148 237 P CA 1.387 64.209 63.100 -0.464 0.000 0.828 237 P CB 0.532 32.178 31.700 -0.091 0.000 0.783 238 Q N 0.033 119.762 119.800 -0.118 0.000 2.084 238 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 238 Q C 2.211 178.194 176.000 -0.028 0.000 0.978 238 Q CA 1.333 57.112 55.803 -0.040 0.000 0.844 238 Q CB -0.743 27.974 28.738 -0.035 0.000 0.898 238 Q HN 0.317 nan 8.270 nan 0.000 0.426 239 E N -0.128 120.030 120.200 -0.069 0.000 2.268 239 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 239 E C 1.246 177.858 176.600 0.019 0.000 0.995 239 E CA 1.116 57.497 56.400 -0.032 0.000 0.836 239 E CB -0.018 29.652 29.700 -0.050 0.000 0.763 239 E HN 0.374 nan 8.360 nan 0.000 0.491 240 A N 0.599 123.441 122.820 0.036 0.000 2.348 240 A HA 0.017 4.337 4.320 -0.000 0.000 0.224 240 A C 1.930 179.663 177.584 0.249 0.000 1.227 240 A CA 0.041 52.186 52.037 0.180 0.000 0.885 240 A CB -0.023 19.161 19.000 0.306 0.000 0.933 240 A HN 0.124 nan 8.150 nan 0.000 0.506 241 Q N 0.114 120.016 119.800 0.170 0.000 2.170 241 Q HA -0.181 4.159 4.340 -0.000 0.000 0.203 241 Q C 2.028 178.147 176.000 0.199 0.000 0.976 241 Q CA 1.582 57.496 55.803 0.185 0.000 0.858 241 Q CB -0.249 28.562 28.738 0.123 0.000 0.907 241 Q HN 0.624 nan 8.270 nan 0.000 0.433 242 A N 0.818 123.737 122.820 0.164 0.000 1.902 242 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 242 A C 2.048 179.787 177.584 0.258 0.000 1.181 242 A CA 1.093 53.231 52.037 0.169 0.000 0.623 242 A CB -0.671 18.389 19.000 0.100 0.000 0.818 242 A HN 0.446 nan 8.150 nan 0.000 0.443 243 L N -0.723 120.670 121.223 0.282 0.000 2.012 243 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 243 L C 3.108 180.332 176.870 0.589 0.000 1.073 243 L CA 1.255 56.344 54.840 0.415 0.000 0.748 243 L CB -0.558 41.675 42.059 0.290 0.000 0.891 243 L HN 0.447 nan 8.230 nan 0.000 0.431 244 A N -1.065 122.044 122.820 0.482 0.000 1.972 244 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 244 A C 2.243 180.040 177.584 0.355 0.000 1.169 244 A CA 1.314 53.615 52.037 0.440 0.000 0.635 244 A CB -0.305 18.914 19.000 0.364 0.000 0.810 244 A HN 0.416 nan 8.150 nan 0.000 0.446 245 Q N -2.042 117.933 119.800 0.292 0.000 2.137 245 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 245 Q C 1.840 177.951 176.000 0.185 0.000 0.960 245 Q CA 1.267 57.195 55.803 0.208 0.000 0.847 245 Q CB -0.368 28.477 28.738 0.179 0.000 0.915 245 Q HN 0.926 nan 8.270 nan 0.000 0.448 246 W N 1.092 122.440 121.300 0.080 0.000 2.379 246 W HA -0.155 4.505 4.660 -0.000 0.000 0.307 246 W C 1.911 178.392 176.519 -0.063 0.000 1.200 246 W CA 0.823 58.187 57.345 0.032 0.000 1.297 246 W CB -0.391 29.117 29.460 0.079 0.000 1.140 246 W HN 0.096 nan 8.180 nan 0.000 0.507 247 I N 1.654 122.170 120.570 -0.089 0.000 2.248 247 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 247 I C 2.202 177.969 176.117 -0.583 0.000 1.107 247 I CA 1.959 62.909 61.300 -0.584 0.000 1.373 247 I CB -0.738 36.711 38.000 -0.917 0.000 1.055 247 I HN 0.130 nan 8.210 nan 0.000 0.418 248 E N 0.092 120.045 120.200 -0.411 0.000 2.130 248 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 248 E C 1.428 177.817 176.600 -0.351 0.000 0.998 248 E CA 1.288 57.447 56.400 -0.403 0.000 0.806 248 E CB -0.242 29.325 29.700 -0.221 0.000 0.738 248 E HN 0.584 nan 8.360 nan 0.000 0.459 249 N N 0.645 119.119 118.700 -0.377 0.000 2.467 249 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 249 N C 0.818 176.086 175.510 -0.403 0.000 1.106 249 N CA 0.672 53.519 53.050 -0.338 0.000 0.892 249 N CB 0.243 38.562 38.487 -0.280 0.000 0.969 249 N HN 0.228 nan 8.380 nan 0.000 0.454 250 T N -2.154 112.077 114.554 -0.539 0.000 2.893 250 T HA 0.480 4.830 4.350 -0.000 0.000 0.279 250 T C 0.625 175.117 174.700 -0.347 0.000 0.991 250 T CA -0.708 61.099 62.100 -0.489 0.000 0.950 250 T CB 1.941 70.394 68.868 -0.692 0.000 1.223 250 T HN -0.157 nan 8.240 nan 0.000 0.585 254 Y N 0.891 121.052 120.300 -0.231 0.000 2.352 254 Y HA 0.725 5.275 4.550 -0.000 0.000 0.326 254 Y C 0.500 176.384 175.900 -0.027 0.000 1.166 254 Y CA -0.254 57.761 58.100 -0.141 0.000 1.182 254 Y CB 1.408 39.660 38.460 -0.347 0.000 1.216 254 Y HN 0.895 nan 8.280 nan 0.000 0.474 255 E N 1.957 122.298 120.200 0.235 0.000 2.133 255 E HA 0.689 5.039 4.350 -0.000 0.000 0.274 255 E C -1.395 175.392 176.600 0.311 0.000 0.930 255 E CA -0.823 55.697 56.400 0.200 0.000 0.770 255 E CB 0.808 30.566 29.700 0.098 0.000 1.104 255 E HN 0.733 nan 8.360 nan 0.000 0.403 256 A N 5.304 128.319 122.820 0.326 0.000 2.290 256 A HA 0.391 4.711 4.320 -0.000 0.000 0.310 256 A C -0.838 176.943 177.584 0.329 0.000 1.202 256 A CA -0.493 51.722 52.037 0.296 0.000 0.837 256 A CB 0.478 19.578 19.000 0.166 0.000 1.139 256 A HN 0.803 nan 8.150 nan 0.000 0.509 257 H N 0.685 119.808 119.070 0.088 0.000 2.544 257 H HA 0.364 4.920 4.556 -0.000 0.000 0.342 257 H C 0.341 175.749 175.328 0.132 0.000 1.185 257 H CA -0.048 56.070 56.048 0.117 0.000 1.264 257 H CB 1.251 31.104 29.762 0.151 0.000 1.607 257 H HN 0.869 nan 8.280 nan 0.000 0.550 258 S N 0.249 116.119 115.700 0.283 0.000 3.641 258 S HA -0.199 4.271 4.470 -0.000 0.000 0.346 258 S C 1.343 176.166 174.600 0.372 0.000 1.074 258 S CA 0.876 59.278 58.200 0.337 0.000 1.026 258 S CB -1.478 61.801 63.200 0.133 0.000 0.908 258 S HN 0.951 nan 8.310 nan 0.000 0.479 259 T N -2.232 112.509 114.554 0.311 0.000 3.148 259 T HA 0.151 4.501 4.350 -0.000 0.000 0.253 259 T C 0.186 175.107 174.700 0.368 0.000 1.134 259 T CA 0.316 62.619 62.100 0.339 0.000 1.051 259 T CB -0.335 68.779 68.868 0.410 0.000 0.959 259 T HN 0.453 nan 8.240 nan 0.000 0.525 260 D N 1.536 122.064 120.400 0.213 0.000 2.449 260 D HA 0.190 4.830 4.640 -0.000 0.000 0.236 260 D C -0.118 176.064 176.300 -0.196 0.000 1.149 260 D CA 0.321 54.184 54.000 -0.229 0.000 0.878 260 D CB -0.149 40.066 40.800 -0.974 0.000 1.198 260 D HN 0.370 nan 8.370 nan 0.000 0.446 261 Y N -1.930 118.366 120.300 -0.007 0.000 4.729 261 Y HA -0.260 4.290 4.550 -0.000 0.000 0.239 261 Y C 0.456 176.330 175.900 -0.043 0.000 1.043 261 Y CA 0.302 58.343 58.100 -0.099 0.000 2.045 261 Y CB -2.131 36.157 38.460 -0.286 0.000 1.599 261 Y HN 0.399 nan 8.280 nan 0.000 0.655 262 Q N 0.736 120.550 119.800 0.024 0.000 2.317 262 Q HA 0.432 4.772 4.340 -0.000 0.000 0.229 262 Q C 0.994 176.805 176.000 -0.315 0.000 0.984 262 Q CA 0.344 56.026 55.803 -0.202 0.000 0.911 262 Q CB 1.013 29.400 28.738 -0.585 0.000 1.217 262 Q HN 0.424 nan 8.270 nan 0.000 0.501 263 T N -2.158 112.261 114.554 -0.224 0.000 2.813 263 T HA 0.140 4.490 4.350 -0.000 0.000 0.297 263 T C 1.154 175.659 174.700 -0.325 0.000 1.036 263 T CA -0.440 61.540 62.100 -0.200 0.000 1.044 263 T CB 0.608 69.395 68.868 -0.135 0.000 0.993 263 T HN 0.731 nan 8.240 nan 0.000 0.535 264 R N 0.419 120.840 120.500 -0.132 0.000 2.148 264 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 264 R C 1.810 178.201 176.300 0.152 0.000 1.103 264 R CA 1.457 57.573 56.100 0.028 0.000 0.983 264 R CB -1.436 28.730 30.300 -0.222 0.000 0.874 264 R HN 0.650 nan 8.270 nan 0.000 0.451 265 T N 1.308 115.881 114.554 0.032 0.000 2.746 265 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 265 T C 2.090 176.933 174.700 0.238 0.000 1.039 265 T CA 1.537 63.745 62.100 0.181 0.000 1.142 265 T CB -0.243 68.661 68.868 0.060 0.000 0.866 265 T HN 0.510 nan 8.240 nan 0.000 0.444 266 A N 0.626 123.476 122.820 0.051 0.000 1.902 266 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 266 A C 2.035 179.635 177.584 0.026 0.000 1.181 266 A CA 1.423 53.490 52.037 0.050 0.000 0.623 266 A CB -0.990 17.949 19.000 -0.102 0.000 0.818 266 A HN 0.530 nan 8.150 nan 0.000 0.443 267 Y N -2.222 118.147 120.300 0.115 0.000 2.181 267 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 267 Y C 2.197 178.231 175.900 0.224 0.000 1.146 267 Y CA 0.745 58.887 58.100 0.071 0.000 1.164 267 Y CB -1.045 37.389 38.460 -0.044 0.000 0.982 267 Y HN 0.602 nan 8.280 nan 0.000 0.515 268 W N 1.368 122.879 121.300 0.351 0.000 2.358 268 W HA -0.169 4.491 4.660 -0.000 0.000 0.303 268 W C 2.100 178.818 176.519 0.331 0.000 1.208 268 W CA 2.172 59.723 57.345 0.344 0.000 1.274 268 W CB -0.163 29.447 29.460 0.250 0.000 1.138 268 W HN 0.112 nan 8.180 nan 0.000 0.515 269 E N 0.159 120.698 120.200 0.566 0.000 2.051 269 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 269 E C 2.204 178.946 176.600 0.236 0.000 0.991 269 E CA 1.805 58.469 56.400 0.440 0.000 0.799 269 E CB -0.722 29.302 29.700 0.540 0.000 0.748 269 E HN 0.305 nan 8.360 nan 0.000 0.449 270 L N 0.514 121.773 121.223 0.060 0.000 1.978 270 L HA -0.274 4.066 4.340 -0.000 0.000 0.218 270 L C 2.517 179.477 176.870 0.150 0.000 1.075 270 L CA 1.196 55.992 54.840 -0.073 0.000 0.767 270 L CB -0.561 41.374 42.059 -0.206 0.000 0.890 270 L HN 0.085 nan 8.230 nan 0.000 0.434 271 V N -0.504 119.430 119.914 0.033 0.000 2.407 271 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 271 V C 2.642 178.568 176.094 -0.280 0.000 1.055 271 V CA 1.820 64.050 62.300 -0.116 0.000 1.049 271 V CB -0.741 30.903 31.823 -0.298 0.000 0.662 271 V HN 0.457 nan 8.190 nan 0.000 0.455 272 R N 0.398 120.663 120.500 -0.391 0.000 2.091 272 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 272 R C 1.198 177.260 176.300 -0.396 0.000 1.136 272 R CA 1.935 57.785 56.100 -0.418 0.000 0.959 272 R CB -0.242 29.811 30.300 -0.412 0.000 0.856 272 R HN 0.478 nan 8.270 nan 0.000 0.437 273 D N -0.043 120.275 120.400 -0.136 0.000 2.352 273 D HA 0.021 4.661 4.640 -0.000 0.000 0.236 273 D C -0.296 175.909 176.300 -0.157 0.000 1.148 273 D CA 0.255 54.211 54.000 -0.074 0.000 0.844 273 D CB 0.021 41.072 40.800 0.419 0.000 0.933 273 D HN 0.350 nan 8.370 nan 0.000 0.507 274 H N -1.460 117.672 119.070 0.103 0.000 3.132 274 H HA -0.188 4.368 4.556 -0.000 0.000 0.237 274 H C -0.400 174.744 175.328 -0.307 0.000 1.189 274 H CA 0.324 56.344 56.048 -0.048 0.000 1.129 274 H CB -2.510 27.193 29.762 -0.097 0.000 1.225 274 H HN 0.237 nan 8.280 nan 0.000 0.323 275 F N 0.844 120.879 119.950 0.142 0.000 2.605 275 F HA 0.457 4.984 4.527 -0.000 0.000 0.352 275 F C 1.521 177.316 175.800 -0.009 0.000 1.236 275 F CA 0.458 58.516 58.000 0.098 0.000 1.267 275 F CB 0.589 39.607 39.000 0.030 0.000 1.632 275 F HN 0.249 nan 8.300 nan 0.000 0.639 276 A N 2.219 125.010 122.820 -0.048 0.000 2.081 276 A HA 0.239 4.559 4.320 -0.000 0.000 0.214 276 A C 0.804 178.365 177.584 -0.040 0.000 1.158 276 A CA 0.495 52.436 52.037 -0.160 0.000 0.724 276 A CB -0.163 18.504 19.000 -0.554 0.000 0.826 276 A HN 0.517 nan 8.150 nan 0.000 0.463 277 I N 0.923 121.501 120.570 0.014 0.000 2.362 277 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 277 I C -1.119 175.047 176.117 0.083 0.000 0.994 277 I CA -0.289 61.030 61.300 0.031 0.000 1.158 277 I CB 1.649 39.653 38.000 0.008 0.000 1.315 277 I HN 0.010 nan 8.210 nan 0.000 0.451 278 L N 7.080 128.347 121.223 0.072 0.000 2.342 278 L HA 0.449 4.789 4.340 -0.000 0.000 0.276 278 L C -0.279 176.597 176.870 0.011 0.000 0.997 278 L CA -0.687 54.225 54.840 0.121 0.000 0.838 278 L CB 1.317 43.523 42.059 0.244 0.000 1.224 278 L HN 0.516 nan 8.230 nan 0.000 0.416 279 K N 2.778 123.171 120.400 -0.011 0.000 2.234 279 K HA 0.529 4.849 4.320 -0.000 0.000 0.282 279 K C -0.830 175.716 176.600 -0.090 0.000 1.039 279 K CA -0.332 55.886 56.287 -0.115 0.000 0.928 279 K CB 2.523 34.875 32.500 -0.246 0.000 1.039 279 K HN 0.240 nan 8.250 nan 0.000 0.470 280 V N 2.041 121.831 119.914 -0.207 0.000 2.789 280 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 280 V C -0.081 175.920 176.094 -0.154 0.000 1.073 280 V CA 0.005 62.168 62.300 -0.228 0.000 0.921 280 V CB 1.763 33.220 31.823 -0.610 0.000 1.009 280 V HN 0.966 nan 8.190 nan 0.000 0.426 281 G N 4.890 113.633 108.800 -0.096 0.000 2.789 281 G HA2 0.228 4.188 3.960 -0.000 0.000 0.164 281 G HA3 0.228 4.188 3.960 -0.000 0.000 0.164 281 G C -1.687 173.181 174.900 -0.053 0.000 1.279 281 G CA 0.686 45.758 45.100 -0.047 0.000 0.741 281 G HN 0.553 nan 8.290 nan 0.000 0.685 282 P HA -0.097 nan 4.420 nan 0.000 0.217 282 P C 2.092 179.330 177.300 -0.104 0.000 1.151 282 P CA 2.462 65.563 63.100 0.003 0.000 0.849 282 P CB -0.030 31.718 31.700 0.080 0.000 0.787 283 A N -1.143 121.409 122.820 -0.446 0.000 1.972 283 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 283 A C 2.165 179.694 177.584 -0.092 0.000 1.169 283 A CA 1.367 53.096 52.037 -0.514 0.000 0.635 283 A CB -1.515 17.046 19.000 -0.733 0.000 0.810 283 A HN 0.143 nan 8.150 nan 0.000 0.446 284 L N -0.331 120.833 121.223 -0.098 0.000 2.072 284 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 284 L C 2.841 179.684 176.870 -0.044 0.000 1.079 284 L CA 1.716 56.516 54.840 -0.067 0.000 0.752 284 L CB -0.816 41.185 42.059 -0.097 0.000 0.906 284 L HN 0.550 nan 8.230 nan 0.000 0.436 285 T N -2.715 111.836 114.554 -0.005 0.000 2.985 285 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 285 T C 1.660 176.407 174.700 0.079 0.000 1.076 285 T CA 0.513 62.606 62.100 -0.013 0.000 1.135 285 T CB -0.527 68.381 68.868 0.067 0.000 0.890 285 T HN 0.157 nan 8.240 nan 0.000 0.480 286 F N 2.832 122.779 119.950 -0.004 0.000 2.102 286 F HA 0.102 4.629 4.527 -0.000 0.000 0.298 286 F C 2.641 178.426 175.800 -0.025 0.000 1.105 286 F CA 1.037 59.055 58.000 0.031 0.000 1.239 286 F CB -0.780 38.317 39.000 0.161 0.000 0.991 286 F HN 0.218 nan 8.300 nan 0.000 0.474 287 A N 0.495 123.470 122.820 0.260 0.000 1.883 287 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 287 A C 2.151 179.681 177.584 -0.089 0.000 1.186 287 A CA 1.911 54.001 52.037 0.087 0.000 0.624 287 A CB -1.403 17.634 19.000 0.061 0.000 0.822 287 A HN 0.573 nan 8.150 nan 0.000 0.444 288 L N -0.333 120.793 121.223 -0.163 0.000 2.012 288 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 288 L C 2.475 179.147 176.870 -0.330 0.000 1.073 288 L CA 2.522 57.173 54.840 -0.315 0.000 0.748 288 L CB -0.522 41.232 42.059 -0.509 0.000 0.891 288 L HN 0.401 nan 8.230 nan 0.000 0.431 289 R N 0.141 120.483 120.500 -0.263 0.000 2.091 289 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 289 R C 2.123 178.191 176.300 -0.386 0.000 1.136 289 R CA 2.249 58.215 56.100 -0.225 0.000 0.959 289 R CB -0.493 29.659 30.300 -0.247 0.000 0.856 289 R HN 0.630 nan 8.270 nan 0.000 0.437 290 E N -0.209 119.775 120.200 -0.360 0.000 2.058 290 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 290 E C 1.996 178.562 176.600 -0.058 0.000 0.997 290 E CA 1.443 57.715 56.400 -0.214 0.000 0.801 290 E CB -0.182 29.433 29.700 -0.143 0.000 0.746 290 E HN 0.458 nan 8.360 nan 0.000 0.450 291 A N 1.530 124.301 122.820 -0.083 0.000 1.865 291 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 291 A C 2.142 179.716 177.584 -0.015 0.000 1.191 291 A CA 1.362 53.366 52.037 -0.055 0.000 0.623 291 A CB -0.566 18.363 19.000 -0.118 0.000 0.826 291 A HN 0.133 nan 8.150 nan 0.000 0.444 292 I N -1.159 119.393 120.570 -0.029 0.000 2.163 292 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 292 I C 2.364 178.628 176.117 0.244 0.000 1.085 292 I CA 1.414 62.763 61.300 0.082 0.000 1.347 292 I CB -1.726 36.334 38.000 0.099 0.000 1.044 292 I HN 0.265 nan 8.210 nan 0.000 0.408 293 F N 1.204 121.151 119.950 -0.005 0.000 2.146 293 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 293 F C 2.611 178.376 175.800 -0.058 0.000 1.096 293 F CA 0.927 58.915 58.000 -0.020 0.000 1.275 293 F CB -1.342 37.650 39.000 -0.013 0.000 1.008 293 F HN 0.042 nan 8.300 nan 0.000 0.480 294 A N 0.213 123.125 122.820 0.152 0.000 1.877 294 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 294 A C 2.333 179.862 177.584 -0.092 0.000 1.186 294 A CA 1.471 53.525 52.037 0.028 0.000 0.620 294 A CB -1.144 17.926 19.000 0.116 0.000 0.822 294 A HN 0.360 nan 8.150 nan 0.000 0.443 295 L N -0.791 120.418 121.223 -0.023 0.000 2.083 295 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 295 L C 3.051 179.879 176.870 -0.070 0.000 1.083 295 L CA 1.036 55.852 54.840 -0.040 0.000 0.752 295 L CB -0.532 41.523 42.059 -0.007 0.000 0.899 295 L HN 0.455 nan 8.230 nan 0.000 0.433 296 A N -0.512 122.274 122.820 -0.056 0.000 1.930 296 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 296 A C 2.232 179.721 177.584 -0.158 0.000 1.175 296 A CA 1.278 53.265 52.037 -0.084 0.000 0.627 296 A CB -0.357 18.596 19.000 -0.078 0.000 0.815 296 A HN 0.456 nan 8.150 nan 0.000 0.443 297 Q N -0.435 119.218 119.800 -0.246 0.000 2.050 297 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 297 Q C 2.024 177.790 176.000 -0.390 0.000 0.980 297 Q CA 1.614 57.195 55.803 -0.371 0.000 0.840 297 Q CB -0.359 27.998 28.738 -0.635 0.000 0.898 297 Q HN 0.728 nan 8.270 nan 0.000 0.424 298 I N 0.826 121.151 120.570 -0.409 0.000 2.163 298 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 298 I C 2.569 178.620 176.117 -0.110 0.000 1.085 298 I CA 1.237 62.403 61.300 -0.224 0.000 1.347 298 I CB -0.319 37.603 38.000 -0.130 0.000 1.044 298 I HN 0.303 nan 8.210 nan 0.000 0.408 299 E N 0.779 120.922 120.200 -0.095 0.000 2.077 299 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 299 E C 2.178 178.745 176.600 -0.054 0.000 0.989 299 E CA 1.421 57.788 56.400 -0.055 0.000 0.800 299 E CB -0.032 29.643 29.700 -0.041 0.000 0.746 299 E HN 0.540 nan 8.360 nan 0.000 0.452 300 Q N -0.141 119.613 119.800 -0.077 0.000 2.197 300 Q HA -0.206 4.134 4.340 -0.000 0.000 0.207 300 Q C 1.817 177.791 176.000 -0.043 0.000 0.984 300 Q CA 1.850 57.615 55.803 -0.063 0.000 0.869 300 Q CB 0.031 28.720 28.738 -0.081 0.000 0.906 300 Q HN 0.380 nan 8.270 nan 0.000 0.426 301 E N -0.751 119.423 120.200 -0.044 0.000 2.251 301 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 301 E C 1.438 178.034 176.600 -0.006 0.000 0.964 301 E CA 0.087 56.477 56.400 -0.017 0.000 0.868 301 E CB 0.257 29.956 29.700 -0.000 0.000 0.828 301 E HN 0.112 nan 8.360 nan 0.000 0.481 302 L N 0.817 122.034 121.223 -0.010 0.000 2.307 302 L HA 0.112 4.451 4.340 -0.000 0.000 0.211 302 L C 0.309 177.179 176.870 -0.000 0.000 1.099 302 L CA 0.728 55.568 54.840 0.000 0.000 0.816 302 L CB 0.447 42.507 42.059 0.002 0.000 0.952 302 L HN -0.025 nan 8.230 nan 0.000 0.455 303 I N 0.133 120.700 120.570 -0.006 0.000 2.412 303 I HA 0.339 4.509 4.170 -0.000 0.000 0.296 303 I C 0.650 176.765 176.117 -0.003 0.000 0.987 303 I CA -1.004 60.294 61.300 -0.003 0.000 1.180 303 I CB 0.951 38.949 38.000 -0.004 0.000 1.340 303 I HN -0.015 nan 8.210 nan 0.000 0.455 304 A N 8.923 131.743 122.820 0.001 0.000 2.587 304 A HA 0.168 4.488 4.320 -0.000 0.000 0.233 304 A C -1.241 176.342 177.584 -0.001 0.000 1.049 304 A CA -0.451 51.586 52.037 0.001 0.000 0.754 304 A CB -0.549 18.452 19.000 0.003 0.000 0.977 304 A HN 0.635 nan 8.150 nan 0.000 0.509 305 P HA -0.214 nan 4.420 nan 0.000 0.216 305 P C 1.092 178.391 177.300 -0.002 0.000 1.150 305 P CA 1.651 64.749 63.100 -0.003 0.000 0.837 305 P CB 0.017 31.715 31.700 -0.003 0.000 0.786 306 E N -0.305 119.896 120.200 0.001 0.000 2.268 306 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 306 E C 0.891 177.493 176.600 0.004 0.000 0.995 306 E CA 0.918 57.320 56.400 0.003 0.000 0.836 306 E CB -0.830 28.872 29.700 0.004 0.000 0.763 306 E HN 0.266 nan 8.360 nan 0.000 0.491 307 N N 0.701 119.403 118.700 0.004 0.000 2.205 307 N HA 0.091 4.831 4.740 -0.000 0.000 0.201 307 N C -0.021 175.492 175.510 0.005 0.000 1.128 307 N CA -0.090 52.964 53.050 0.006 0.000 0.867 307 N CB 0.463 38.954 38.487 0.007 0.000 0.996 307 N HN 0.090 nan 8.380 nan 0.000 0.503 308 R N 0.905 121.405 120.500 -0.000 0.000 2.590 308 R HA 0.038 4.378 4.340 -0.000 0.000 0.274 308 R C 1.531 177.830 176.300 -0.001 0.000 1.061 308 R CA 0.119 56.216 56.100 -0.005 0.000 1.081 308 R CB 0.528 30.820 30.300 -0.013 0.000 0.984 308 R HN 0.148 nan 8.270 nan 0.000 0.448 309 S N 1.870 117.571 115.700 0.002 0.000 2.423 309 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 309 S C 1.522 176.125 174.600 0.005 0.000 1.014 309 S CA 0.458 58.664 58.200 0.011 0.000 0.965 309 S CB -0.121 63.092 63.200 0.022 0.000 0.785 309 S HN 0.977 nan 8.310 nan 0.000 0.495 310 G N 0.787 109.580 108.800 -0.011 0.000 2.225 310 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.267 310 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.267 310 G C 0.967 175.850 174.900 -0.029 0.000 1.024 310 G CA 0.657 45.743 45.100 -0.023 0.000 0.784 310 G HN 1.370 nan 8.290 nan 0.000 0.507 311 C N -1.427 117.861 119.300 -0.020 0.000 2.435 311 C HA 0.276 4.736 4.460 -0.000 0.000 0.279 311 C C 2.659 177.617 174.990 -0.054 0.000 1.321 311 C CA 1.202 60.219 59.018 -0.003 0.000 1.752 311 C CB -1.162 26.610 27.740 0.052 0.000 1.959 311 C HN 0.499 nan 8.230 nan 0.000 0.500 312 L N 1.639 122.784 121.223 -0.129 0.000 2.056 312 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 312 L C 3.237 179.991 176.870 -0.193 0.000 1.078 312 L CA 1.619 56.313 54.840 -0.243 0.000 0.749 312 L CB -0.813 41.042 42.059 -0.340 0.000 0.901 312 L HN 0.429 nan 8.230 nan 0.000 0.433 313 A N -0.320 122.421 122.820 -0.131 0.000 1.930 313 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 313 A C 2.336 179.871 177.584 -0.081 0.000 1.175 313 A CA 1.450 53.428 52.037 -0.097 0.000 0.627 313 A CB -0.684 18.277 19.000 -0.065 0.000 0.815 313 A HN 0.178 nan 8.150 nan 0.000 0.443 314 V N 0.381 120.257 119.914 -0.064 0.000 2.261 314 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 314 V C 2.434 178.473 176.094 -0.091 0.000 1.047 314 V CA 2.150 64.421 62.300 -0.050 0.000 1.015 314 V CB -0.756 31.062 31.823 -0.008 0.000 0.642 314 V HN 0.581 nan 8.190 nan 0.000 0.446 315 I N -0.037 120.468 120.570 -0.108 0.000 2.163 315 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 315 I C 2.625 178.612 176.117 -0.218 0.000 1.085 315 I CA 2.211 63.409 61.300 -0.170 0.000 1.347 315 I CB -0.406 37.495 38.000 -0.166 0.000 1.044 315 I HN 0.426 nan 8.210 nan 0.000 0.408 316 E N 0.915 120.998 120.200 -0.195 0.000 2.077 316 E HA -0.302 4.048 4.350 -0.000 0.000 0.193 316 E C 2.148 178.671 176.600 -0.129 0.000 0.989 316 E CA 1.550 57.834 56.400 -0.194 0.000 0.800 316 E CB -0.024 29.569 29.700 -0.178 0.000 0.746 316 E HN 0.467 nan 8.360 nan 0.000 0.452 317 E N -0.004 120.142 120.200 -0.089 0.000 2.106 317 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 317 E C 0.666 177.233 176.600 -0.055 0.000 0.984 317 E CA 0.470 56.845 56.400 -0.043 0.000 0.806 317 E CB 0.258 29.942 29.700 -0.025 0.000 0.750 317 E HN 0.042 nan 8.360 nan 0.000 0.458 321 D N 1.312 121.782 120.400 0.116 0.000 2.305 321 D HA 0.037 4.677 4.640 -0.000 0.000 0.206 321 D C 0.272 176.621 176.300 0.081 0.000 0.974 321 D CA 0.954 55.004 54.000 0.083 0.000 0.871 321 D CB 0.493 41.331 40.800 0.063 0.000 0.947 321 D HN 0.390 nan 8.370 nan 0.000 0.516 322 E N 0.690 120.965 120.200 0.126 0.000 3.303 322 E HA 0.127 4.477 4.350 -0.000 0.000 0.215 322 E C -2.020 174.670 176.600 0.151 0.000 1.181 322 E CA -1.183 55.304 56.400 0.144 0.000 0.998 322 E CB 1.691 31.550 29.700 0.265 0.000 1.312 322 E HN 0.069 nan 8.360 nan 0.000 0.412 323 P HA -0.162 nan 4.420 nan 0.000 0.245 323 P C 1.110 177.979 177.300 -0.717 0.000 1.212 323 P CA 0.478 63.216 63.100 -0.602 0.000 0.774 323 P CB 0.235 31.460 31.700 -0.792 0.000 0.999 324 Q N -0.295 119.252 119.800 -0.422 0.000 2.133 324 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 324 Q C 1.118 176.797 176.000 -0.534 0.000 0.991 324 Q CA 1.709 57.193 55.803 -0.531 0.000 0.867 324 Q CB -1.446 26.901 28.738 -0.651 0.000 0.911 324 Q HN 0.214 nan 8.270 nan 0.000 0.417 325 Y N -0.321 119.895 120.300 -0.140 0.000 2.583 325 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 325 Y C 1.607 177.505 175.900 -0.003 0.000 1.157 325 Y CA 0.405 58.400 58.100 -0.174 0.000 1.315 325 Y CB -0.096 38.157 38.460 -0.345 0.000 1.021 325 Y HN 0.507 nan 8.280 nan 0.000 0.536 326 W N -2.055 119.286 121.300 0.069 0.000 2.661 326 W HA 0.304 4.964 4.660 -0.000 0.000 0.288 326 W C 1.373 177.840 176.519 -0.086 0.000 1.014 326 W CA -0.125 57.131 57.345 -0.149 0.000 1.396 326 W CB -0.454 28.852 29.460 -0.257 0.000 0.963 326 W HN -0.159 nan 8.180 nan 0.000 0.584 327 K N 2.334 122.450 120.400 -0.474 0.000 2.059 327 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 327 K C 1.884 178.440 176.600 -0.073 0.000 1.050 327 K CA 2.865 58.868 56.287 -0.474 0.000 0.927 327 K CB -0.221 31.963 32.500 -0.526 0.000 0.714 327 K HN 0.068 nan 8.250 nan 0.000 0.447 328 K N -1.287 119.092 120.400 -0.034 0.000 2.365 328 K HA -0.110 4.210 4.320 -0.000 0.000 0.199 328 K C 1.631 178.170 176.600 -0.103 0.000 1.045 328 K CA 1.107 57.344 56.287 -0.083 0.000 0.962 328 K CB -0.050 32.345 32.500 -0.175 0.000 0.759 328 K HN 0.215 nan 8.250 nan 0.000 0.469 329 Y N -0.751 119.560 120.300 0.018 0.000 2.389 329 Y HA 0.067 4.617 4.550 -0.000 0.000 0.292 329 Y C 0.727 176.772 175.900 0.241 0.000 1.117 329 Y CA 0.105 58.278 58.100 0.121 0.000 1.195 329 Y CB 0.137 38.590 38.460 -0.012 0.000 1.076 329 Y HN -0.133 nan 8.280 nan 0.000 0.548 330 Y N 0.453 120.944 120.300 0.319 0.000 2.458 330 Y HA 0.467 5.016 4.550 -0.000 0.000 0.322 330 Y C 0.694 176.651 175.900 0.093 0.000 1.259 330 Y CA -2.313 55.852 58.100 0.108 0.000 1.302 330 Y CB 0.290 38.877 38.460 0.213 0.000 1.314 330 Y HN -0.203 nan 8.280 nan 0.000 0.509 331 R N -0.480 120.120 120.500 0.165 0.000 2.774 331 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 331 R C 1.065 177.466 176.300 0.169 0.000 1.068 331 R CA 0.683 56.851 56.100 0.113 0.000 1.180 331 R CB 0.348 30.665 30.300 0.030 0.000 1.077 331 R HN 0.849 nan 8.270 nan 0.000 0.513 332 T N -2.217 112.417 114.554 0.133 0.000 3.051 332 T HA 0.078 4.428 4.350 -0.000 0.000 0.255 332 T C 1.162 175.947 174.700 0.141 0.000 1.085 332 T CA 0.102 62.290 62.100 0.147 0.000 1.109 332 T CB 0.106 69.038 68.868 0.107 0.000 0.921 332 T HN 0.613 nan 8.240 nan 0.000 0.488 333 G N 0.661 109.524 108.800 0.104 0.000 2.484 333 G HA2 0.321 4.281 3.960 -0.000 0.000 0.235 333 G HA3 0.321 4.281 3.960 -0.000 0.000 0.235 333 G C 0.220 175.201 174.900 0.135 0.000 1.282 333 G CA -0.495 44.671 45.100 0.110 0.000 0.857 333 G HN 0.191 nan 8.290 nan 0.000 0.571 334 F N 1.866 121.832 119.950 0.026 0.000 2.084 334 F HA -0.137 4.390 4.527 -0.000 0.000 0.296 334 F C 2.306 178.098 175.800 -0.014 0.000 1.111 334 F CA 2.042 60.053 58.000 0.019 0.000 1.224 334 F CB -0.139 38.870 39.000 0.015 0.000 0.991 334 F HN 0.581 nan 8.300 nan 0.000 0.471 335 N N -0.041 118.561 118.700 -0.164 0.000 2.216 335 N HA -0.189 4.551 4.740 -0.000 0.000 0.183 335 N C 1.370 176.741 175.510 -0.232 0.000 1.017 335 N CA 1.451 54.336 53.050 -0.275 0.000 0.861 335 N CB -0.269 38.175 38.487 -0.071 0.000 0.986 335 N HN 0.235 nan 8.380 nan 0.000 0.428 336 D N 0.292 120.615 120.400 -0.128 0.000 2.116 336 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 336 D C 2.137 178.319 176.300 -0.197 0.000 0.998 336 D CA 1.600 55.532 54.000 -0.114 0.000 0.836 336 D CB -0.455 40.319 40.800 -0.044 0.000 0.951 336 D HN 0.417 nan 8.370 nan 0.000 0.449 337 S N -0.174 115.398 115.700 -0.212 0.000 2.402 337 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 337 S C 2.195 176.495 174.600 -0.500 0.000 1.021 337 S CA 0.470 58.501 58.200 -0.283 0.000 0.974 337 S CB -0.517 62.613 63.200 -0.116 0.000 0.800 337 S HN 0.261 nan 8.310 nan 0.000 0.484 338 L N 0.592 121.509 121.223 -0.511 0.000 2.109 338 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 338 L C 2.621 179.248 176.870 -0.405 0.000 1.086 338 L CA 0.934 55.470 54.840 -0.508 0.000 0.760 338 L CB -0.643 41.102 42.059 -0.523 0.000 0.910 338 L HN 0.320 nan 8.230 nan 0.000 0.437 339 L N -0.383 120.668 121.223 -0.288 0.000 2.017 339 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 339 L C 2.310 179.035 176.870 -0.241 0.000 1.073 339 L CA 1.170 55.935 54.840 -0.124 0.000 0.745 339 L CB -0.684 41.354 42.059 -0.035 0.000 0.894 339 L HN 0.294 nan 8.230 nan 0.000 0.432 340 D N 0.436 120.556 120.400 -0.468 0.000 2.084 340 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 340 D C 2.266 177.936 176.300 -1.051 0.000 0.990 340 D CA 1.294 54.764 54.000 -0.883 0.000 0.826 340 D CB -0.234 39.751 40.800 -1.357 0.000 0.971 340 D HN 0.277 nan 8.370 nan 0.000 0.453 341 I N 0.427 120.464 120.570 -0.889 0.000 2.194 341 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 341 I C 2.517 178.388 176.117 -0.409 0.000 1.093 341 I CA 1.239 62.204 61.300 -0.558 0.000 1.355 341 I CB 0.005 37.605 38.000 -0.666 0.000 1.046 341 I HN -0.086 nan 8.210 nan 0.000 0.413 342 R N -0.698 119.497 120.500 -0.509 0.000 2.055 342 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 342 R C 1.420 177.303 176.300 -0.694 0.000 1.135 342 R CA 1.514 57.229 56.100 -0.642 0.000 0.959 342 R CB -0.071 29.550 30.300 -1.132 0.000 0.854 342 R HN 0.293 nan 8.270 nan 0.000 0.431 343 Y N -1.313 118.906 120.300 -0.135 0.000 2.500 343 Y HA 0.344 4.894 4.550 -0.000 0.000 0.246 343 Y C 0.393 176.333 175.900 0.066 0.000 1.146 343 Y CA -0.550 57.501 58.100 -0.081 0.000 1.230 343 Y CB 0.339 38.774 38.460 -0.042 0.000 1.214 343 Y HN -0.105 nan 8.280 nan 0.000 0.526 344 S N 0.921 116.695 115.700 0.122 0.000 2.549 344 S HA 0.070 4.540 4.470 -0.000 0.000 0.283 344 S C 1.330 176.181 174.600 0.419 0.000 1.320 344 S CA -0.322 58.029 58.200 0.251 0.000 1.058 344 S CB 0.483 63.811 63.200 0.214 0.000 0.882 344 S HN 0.440 nan 8.310 nan 0.000 0.498 345 L N 4.341 125.719 121.223 0.257 0.000 2.191 345 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 345 L C 2.656 179.733 176.870 0.344 0.000 1.103 345 L CA 0.959 55.768 54.840 -0.052 0.000 0.769 345 L CB -0.704 41.072 42.059 -0.471 0.000 0.908 345 L HN 0.647 nan 8.230 nan 0.000 0.438 346 S N -0.599 115.424 115.700 0.539 0.000 2.419 346 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 346 S C 0.890 175.751 174.600 0.435 0.000 1.019 346 S CA 1.250 59.792 58.200 0.569 0.000 0.982 346 S CB -0.388 63.148 63.200 0.561 0.000 0.789 346 S HN 0.631 nan 8.310 nan 0.000 0.490 347 D N -0.253 120.419 120.400 0.453 0.000 2.800 347 D HA -0.160 4.480 4.640 -0.000 0.000 0.232 347 D C 0.801 177.249 176.300 0.247 0.000 1.137 347 D CA 0.331 54.546 54.000 0.359 0.000 0.718 347 D CB -0.629 40.397 40.800 0.376 0.000 1.084 347 D HN 0.107 nan 8.370 nan 0.000 0.432 348 R N 0.328 121.002 120.500 0.290 0.000 2.193 348 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 348 R C 2.354 178.865 176.300 0.352 0.000 1.110 348 R CA 0.910 57.171 56.100 0.269 0.000 0.988 348 R CB -0.781 29.561 30.300 0.071 0.000 0.871 348 R HN 0.644 nan 8.270 nan 0.000 0.458 349 I N 2.298 122.985 120.570 0.194 0.000 2.502 349 I HA -0.319 3.851 4.170 -0.000 0.000 0.258 349 I C 2.482 178.530 176.117 -0.114 0.000 1.172 349 I CA 1.248 62.552 61.300 0.007 0.000 1.430 349 I CB -0.036 37.842 38.000 -0.203 0.000 1.086 349 I HN 0.143 nan 8.210 nan 0.000 0.440 350 R N -0.080 120.420 120.500 -0.001 0.000 2.152 350 R HA -0.223 4.117 4.340 -0.000 0.000 0.232 350 R C 1.543 177.764 176.300 -0.132 0.000 1.117 350 R CA 1.773 57.893 56.100 0.034 0.000 0.981 350 R CB -1.003 29.279 30.300 -0.030 0.000 0.870 350 R HN 0.390 nan 8.270 nan 0.000 0.451 351 Y N -0.492 119.740 120.300 -0.114 0.000 2.578 351 Y HA 0.018 4.568 4.550 -0.000 0.000 0.297 351 Y C 0.804 176.378 175.900 -0.544 0.000 1.176 351 Y CA 0.468 58.281 58.100 -0.478 0.000 1.315 351 Y CB -0.011 37.881 38.460 -0.947 0.000 1.031 351 Y HN 0.068 nan 8.280 nan 0.000 0.524 352 Y N -3.924 116.320 120.300 -0.094 0.000 2.462 352 Y HA 0.030 4.580 4.550 -0.000 0.000 0.253 352 Y C 1.392 177.266 175.900 -0.044 0.000 1.095 352 Y CA -0.868 57.186 58.100 -0.077 0.000 1.283 352 Y CB -0.462 37.901 38.460 -0.161 0.000 1.138 352 Y HN 0.067 nan 8.280 nan 0.000 0.522 353 W N 1.503 122.945 121.300 0.237 0.000 2.325 353 W HA -0.178 4.482 4.660 -0.000 0.000 0.299 353 W C -0.652 175.973 176.519 0.177 0.000 1.215 353 W CA 0.920 58.394 57.345 0.215 0.000 1.244 353 W CB -1.675 27.945 29.460 0.267 0.000 1.140 353 W HN 0.077 nan 8.180 nan 0.000 0.523 354 P HA -0.145 nan 4.420 nan 0.000 0.233 354 P C 0.288 177.707 177.300 0.197 0.000 1.167 354 P CA 1.135 64.358 63.100 0.205 0.000 0.770 354 P CB -0.299 31.473 31.700 0.120 0.000 0.837 355 H N 1.036 120.193 119.070 0.145 0.000 2.964 355 H HA 0.015 4.570 4.556 -0.000 0.000 0.328 355 H C 1.407 176.814 175.328 0.133 0.000 1.030 355 H CA 0.871 57.000 56.048 0.136 0.000 1.445 355 H CB 0.993 30.861 29.762 0.176 0.000 1.449 355 H HN 0.022 nan 8.280 nan 0.000 0.581 356 S N 4.962 120.678 115.700 0.027 0.000 2.383 356 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 356 S C 1.989 176.718 174.600 0.214 0.000 1.030 356 S CA 1.064 59.324 58.200 0.099 0.000 1.002 356 S CB -0.029 63.174 63.200 0.005 0.000 0.829 356 S HN 0.726 nan 8.310 nan 0.000 0.467 357 R N 0.574 121.306 120.500 0.387 0.000 2.081 357 R HA 0.118 4.458 4.340 -0.000 0.000 0.235 357 R C 2.360 178.790 176.300 0.216 0.000 1.131 357 R CA 1.729 57.995 56.100 0.277 0.000 0.960 357 R CB -0.541 29.915 30.300 0.260 0.000 0.856 357 R HN 0.489 nan 8.270 nan 0.000 0.436 358 I N 0.554 121.280 120.570 0.260 0.000 2.163 358 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 358 I C 2.423 178.697 176.117 0.261 0.000 1.081 358 I CA 1.190 62.622 61.300 0.219 0.000 1.353 358 I CB -0.228 37.892 38.000 0.199 0.000 1.054 358 I HN 0.060 nan 8.210 nan 0.000 0.407 359 K N 0.950 121.513 120.400 0.272 0.000 2.059 359 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 359 K C 1.917 178.616 176.600 0.165 0.000 1.050 359 K CA 2.064 58.485 56.287 0.223 0.000 0.927 359 K CB -0.063 32.546 32.500 0.182 0.000 0.714 359 K HN 0.241 nan 8.250 nan 0.000 0.447 360 N N -0.372 118.415 118.700 0.145 0.000 2.216 360 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 360 N C 1.792 177.362 175.510 0.100 0.000 1.017 360 N CA 1.608 54.723 53.050 0.108 0.000 0.861 360 N CB -0.304 38.240 38.487 0.095 0.000 0.986 360 N HN 0.317 nan 8.380 nan 0.000 0.428 361 S N -0.119 115.648 115.700 0.111 0.000 2.387 361 S HA -0.001 4.469 4.470 -0.000 0.000 0.226 361 S C 2.143 176.802 174.600 0.099 0.000 1.026 361 S CA 0.628 58.882 58.200 0.090 0.000 0.972 361 S CB -0.666 62.580 63.200 0.077 0.000 0.814 361 S HN 0.007 nan 8.310 nan 0.000 0.477 362 V N 2.327 122.325 119.914 0.141 0.000 2.343 362 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 362 V C 2.860 179.013 176.094 0.099 0.000 1.051 362 V CA 2.192 64.577 62.300 0.141 0.000 1.036 362 V CB -0.808 31.139 31.823 0.206 0.000 0.654 362 V HN 0.582 nan 8.190 nan 0.000 0.451 363 E N -0.113 120.145 120.200 0.096 0.000 2.077 363 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 363 E C 1.175 177.809 176.600 0.057 0.000 0.989 363 E CA 1.120 57.564 56.400 0.073 0.000 0.800 363 E CB -0.013 29.730 29.700 0.071 0.000 0.746 363 E HN 0.603 nan 8.360 nan 0.000 0.452 368 N N 1.219 119.931 118.700 0.020 0.000 2.058 368 N HA -0.030 4.710 4.740 -0.000 0.000 0.191 368 N C 1.751 177.270 175.510 0.015 0.000 1.037 368 N CA 1.915 54.974 53.050 0.015 0.000 0.848 368 N CB -0.290 38.205 38.487 0.012 0.000 1.021 368 N HN 0.449 nan 8.380 nan 0.000 0.422 369 L N 1.051 122.284 121.223 0.016 0.000 2.093 369 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 369 L C 2.084 178.968 176.870 0.022 0.000 1.085 369 L CA 1.048 55.898 54.840 0.017 0.000 0.755 369 L CB -0.396 41.672 42.059 0.016 0.000 0.904 369 L HN 0.228 nan 8.230 nan 0.000 0.435 370 Q N -0.459 119.356 119.800 0.024 0.000 2.437 370 Q HA -0.080 4.260 4.340 -0.000 0.000 0.210 370 Q C 2.019 178.031 176.000 0.020 0.000 0.972 370 Q CA 0.954 56.772 55.803 0.024 0.000 0.903 370 Q CB -0.082 28.671 28.738 0.024 0.000 0.967 370 Q HN 0.563 nan 8.270 nan 0.000 0.486 371 G N -0.325 108.486 108.800 0.018 0.000 2.939 371 G HA2 0.170 4.130 3.960 -0.000 0.000 0.210 371 G HA3 0.170 4.130 3.960 -0.000 0.000 0.210 371 G C 0.253 175.163 174.900 0.016 0.000 1.160 371 G CA 0.024 45.133 45.100 0.016 0.000 0.770 371 G HN 0.054 nan 8.290 nan 0.000 0.543 372 V N 0.609 120.534 119.914 0.018 0.000 2.876 372 V HA 0.303 4.423 4.120 -0.000 0.000 0.312 372 V C -1.293 174.815 176.094 0.024 0.000 1.085 372 V CA -1.283 61.029 62.300 0.019 0.000 0.945 372 V CB 2.285 34.118 31.823 0.017 0.000 1.017 372 V HN -0.016 nan 8.190 nan 0.000 0.428 373 D N 3.280 123.695 120.400 0.025 0.000 2.371 373 D HA 0.328 4.968 4.640 -0.000 0.000 0.256 373 D C -0.048 176.273 176.300 0.036 0.000 1.193 373 D CA 0.318 54.337 54.000 0.031 0.000 0.881 373 D CB 1.130 41.948 40.800 0.031 0.000 1.143 373 D HN 0.347 nan 8.370 nan 0.000 0.473 374 I N 4.313 124.909 120.570 0.043 0.000 2.396 374 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 374 I C -1.847 174.306 176.117 0.061 0.000 1.056 374 I CA -1.726 59.604 61.300 0.050 0.000 1.365 374 I CB 0.434 38.467 38.000 0.055 0.000 1.407 374 I HN 0.024 nan 8.210 nan 0.000 0.509 375 P HA 0.002 nan 4.420 nan 0.000 0.265 375 P C 0.652 177.995 177.300 0.072 0.000 1.193 375 P CA -0.371 62.763 63.100 0.057 0.000 0.765 375 P CB 0.600 32.326 31.700 0.042 0.000 0.823 376 L N 2.474 123.754 121.223 0.095 0.000 2.051 376 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 376 L C 1.731 178.606 176.870 0.008 0.000 1.076 376 L CA 2.114 57.050 54.840 0.160 0.000 0.758 376 L CB -1.713 40.495 42.059 0.249 0.000 0.890 376 L HN 0.550 nan 8.230 nan 0.000 0.433 380 S N 1.062 116.565 115.700 -0.327 0.000 2.382 380 S HA -0.225 4.245 4.470 -0.000 0.000 0.228 380 S C 1.826 176.230 174.600 -0.327 0.000 1.027 380 S CA 2.640 60.485 58.200 -0.591 0.000 0.991 380 S CB 0.074 62.539 63.200 -1.225 0.000 0.823 380 S HN 0.462 nan 8.310 nan 0.000 0.469 381 Q N -0.386 119.208 119.800 -0.345 0.000 2.046 381 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 381 Q C 1.252 176.954 176.000 -0.497 0.000 0.975 381 Q CA 1.970 57.477 55.803 -0.494 0.000 0.836 381 Q CB -0.369 27.918 28.738 -0.752 0.000 0.896 381 Q HN 0.755 nan 8.270 nan 0.000 0.428 382 Y N -1.450 118.832 120.300 -0.029 0.000 2.524 382 Y HA 0.343 4.893 4.550 -0.000 0.000 0.270 382 Y C 0.346 176.258 175.900 0.020 0.000 1.094 382 Y CA 0.117 58.218 58.100 0.003 0.000 1.276 382 Y CB 0.866 39.334 38.460 0.012 0.000 1.130 382 Y HN -0.047 nan 8.280 nan 0.000 0.536 383 L N 1.401 122.707 121.223 0.138 0.000 2.725 383 L HA 0.280 4.620 4.340 -0.000 0.000 0.270 383 L C -1.950 174.993 176.870 0.122 0.000 1.422 383 L CA -1.060 53.853 54.840 0.122 0.000 0.770 383 L CB 1.280 43.415 42.059 0.127 0.000 1.081 383 L HN -0.130 nan 8.230 nan 0.000 0.527 384 P HA -0.177 nan 4.420 nan 0.000 0.218 384 P C 1.155 178.564 177.300 0.181 0.000 1.148 384 P CA 1.362 64.540 63.100 0.130 0.000 0.822 384 P CB 0.310 32.046 31.700 0.059 0.000 0.784 385 K N -0.485 119.988 120.400 0.122 0.000 2.148 385 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 385 K C 2.278 178.939 176.600 0.101 0.000 1.050 385 K CA 1.204 57.552 56.287 0.101 0.000 0.942 385 K CB -0.233 32.314 32.500 0.079 0.000 0.724 385 K HN 0.081 nan 8.250 nan 0.000 0.446 386 Q N 0.070 119.938 119.800 0.113 0.000 2.119 386 Q HA -0.100 4.239 4.340 -0.000 0.000 0.201 386 Q C 1.723 177.799 176.000 0.127 0.000 0.972 386 Q CA 1.134 56.998 55.803 0.101 0.000 0.847 386 Q CB -0.330 28.462 28.738 0.090 0.000 0.903 386 Q HN 0.253 nan 8.270 nan 0.000 0.433 387 F N 1.695 121.663 119.950 0.029 0.000 2.095 387 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 387 F C 1.704 177.518 175.800 0.023 0.000 1.104 387 F CA 1.711 59.726 58.000 0.025 0.000 1.232 387 F CB -0.109 38.902 39.000 0.018 0.000 0.987 387 F HN 0.098 nan 8.300 nan 0.000 0.475 388 E N -0.063 120.099 120.200 -0.063 0.000 2.085 388 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 388 E C 2.314 178.820 176.600 -0.156 0.000 0.994 388 E CA 1.476 57.784 56.400 -0.154 0.000 0.801 388 E CB -0.237 29.466 29.700 0.004 0.000 0.743 388 E HN 0.471 nan 8.360 nan 0.000 0.453 389 R N 0.270 120.730 120.500 -0.067 0.000 2.115 389 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 389 R C 2.381 178.638 176.300 -0.072 0.000 1.111 389 R CA 0.907 56.983 56.100 -0.040 0.000 0.976 389 R CB -0.267 30.045 30.300 0.020 0.000 0.870 389 R HN 0.215 nan 8.270 nan 0.000 0.445 390 I N 0.910 121.414 120.570 -0.110 0.000 2.202 390 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 390 I C 2.439 178.444 176.117 -0.187 0.000 1.091 390 I CA 1.380 62.612 61.300 -0.114 0.000 1.368 390 I CB -0.323 37.638 38.000 -0.065 0.000 1.058 390 I HN 0.173 nan 8.210 nan 0.000 0.410 391 Q N 0.307 119.889 119.800 -0.362 0.000 2.152 391 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 391 Q C 2.029 177.929 176.000 -0.166 0.000 0.985 391 Q CA 1.853 57.457 55.803 -0.331 0.000 0.863 391 Q CB -0.104 28.355 28.738 -0.466 0.000 0.904 391 Q HN 0.452 nan 8.270 nan 0.000 0.422 392 S N -1.068 114.554 115.700 -0.129 0.000 2.593 392 S HA 0.166 4.636 4.470 -0.000 0.000 0.217 392 S C 0.951 175.524 174.600 -0.045 0.000 0.966 392 S CA 0.457 58.615 58.200 -0.069 0.000 0.914 392 S CB 0.706 63.877 63.200 -0.049 0.000 0.776 392 S HN 0.621 nan 8.310 nan 0.000 0.523 393 G N 2.026 110.797 108.800 -0.049 0.000 2.176 393 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 393 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 393 G C 0.202 175.098 174.900 -0.007 0.000 1.024 393 G CA 0.315 45.400 45.100 -0.025 0.000 0.755 393 G HN 0.596 nan 8.290 nan 0.000 0.507 394 E N -1.556 118.642 120.200 -0.003 0.000 2.526 394 E HA 0.513 4.863 4.350 -0.000 0.000 0.208 394 E C 0.284 176.907 176.600 0.039 0.000 0.997 394 E CA -0.085 56.327 56.400 0.021 0.000 0.961 394 E CB 0.872 30.586 29.700 0.024 0.000 1.030 394 E HN 0.415 nan 8.360 nan 0.000 0.483 395 L N -0.635 120.605 121.223 0.027 0.000 2.869 395 L HA 0.363 4.703 4.340 -0.000 0.000 0.265 395 L C -1.619 175.268 176.870 0.029 0.000 1.011 395 L CA -0.428 54.435 54.840 0.040 0.000 0.913 395 L CB 2.223 44.307 42.059 0.043 0.000 1.490 395 L HN -0.205 nan 8.230 nan 0.000 0.410 396 S N 0.449 116.172 115.700 0.039 0.000 2.638 396 S HA 0.815 5.285 4.470 -0.000 0.000 0.302 396 S C -0.331 174.299 174.600 0.050 0.000 1.096 396 S CA -0.081 58.143 58.200 0.040 0.000 0.953 396 S CB 1.743 64.967 63.200 0.040 0.000 1.107 396 S HN 0.851 nan 8.310 nan 0.000 0.503 397 A N 1.656 124.511 122.820 0.058 0.000 3.117 397 A HA 0.458 4.778 4.320 -0.000 0.000 0.255 397 A C -0.185 177.434 177.584 0.058 0.000 1.583 397 A CA -0.069 52.010 52.037 0.070 0.000 1.234 397 A CB -1.047 18.004 19.000 0.086 0.000 1.076 397 A HN 0.642 nan 8.150 nan 0.000 0.653 398 I N 0.215 120.816 120.570 0.052 0.000 2.389 398 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 398 I C -1.729 174.420 176.117 0.054 0.000 0.999 398 I CA -2.295 59.037 61.300 0.053 0.000 1.129 398 I CB 2.450 40.484 38.000 0.057 0.000 1.288 398 I HN 0.135 nan 8.210 nan 0.000 0.444 399 P HA -0.257 nan 4.420 nan 0.000 0.217 399 P C 1.441 178.761 177.300 0.033 0.000 1.158 399 P CA 1.733 64.856 63.100 0.038 0.000 0.887 399 P CB 0.134 31.861 31.700 0.044 0.000 0.792 400 H N -0.639 118.417 119.070 -0.024 0.000 2.357 400 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 400 H C 2.038 177.328 175.328 -0.063 0.000 1.082 400 H CA 1.700 57.724 56.048 -0.041 0.000 1.342 400 H CB -0.376 29.370 29.762 -0.027 0.000 1.389 400 H HN 0.123 nan 8.280 nan 0.000 0.511 401 Q N -0.154 119.674 119.800 0.046 0.000 2.170 401 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 401 Q C 2.400 178.339 176.000 -0.102 0.000 0.976 401 Q CA 1.397 57.188 55.803 -0.020 0.000 0.858 401 Q CB 0.064 28.831 28.738 0.048 0.000 0.907 401 Q HN 0.517 nan 8.270 nan 0.000 0.433 402 L N 0.254 121.435 121.223 -0.071 0.000 2.056 402 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 402 L C 1.451 178.242 176.870 -0.131 0.000 1.078 402 L CA 0.381 55.184 54.840 -0.063 0.000 0.749 402 L CB -0.255 41.796 42.059 -0.013 0.000 0.901 402 L HN 0.158 nan 8.230 nan 0.000 0.433 406 K N 0.835 121.160 120.400 -0.125 0.000 2.063 406 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 406 K C 1.993 178.553 176.600 -0.066 0.000 1.048 406 K CA 1.398 57.647 56.287 -0.064 0.000 0.928 406 K CB -0.054 32.404 32.500 -0.070 0.000 0.713 406 K HN 0.362 nan 8.250 nan 0.000 0.442 407 I N 0.074 120.556 120.570 -0.146 0.000 2.252 407 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 407 I C 2.092 178.184 176.117 -0.042 0.000 1.102 407 I CA 0.998 62.227 61.300 -0.118 0.000 1.385 407 I CB -0.412 37.485 38.000 -0.172 0.000 1.064 407 I HN 0.070 nan 8.210 nan 0.000 0.414 408 Y N 1.211 121.419 120.300 -0.153 0.000 2.151 408 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 408 Y C 2.418 178.181 175.900 -0.228 0.000 1.166 408 Y CA 0.975 58.930 58.100 -0.240 0.000 1.163 408 Y CB -1.171 37.275 38.460 -0.023 0.000 0.974 408 Y HN 0.246 nan 8.280 nan 0.000 0.511 409 D N -0.619 119.830 120.400 0.082 0.000 2.182 409 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 409 D C 2.342 178.662 176.300 0.034 0.000 0.986 409 D CA 0.986 55.023 54.000 0.062 0.000 0.847 409 D CB -0.154 40.690 40.800 0.074 0.000 0.942 409 D HN 0.171 nan 8.370 nan 0.000 0.467 410 V N 0.712 120.633 119.914 0.012 0.000 2.323 410 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 410 V C 2.649 178.764 176.094 0.035 0.000 1.041 410 V CA 0.990 63.317 62.300 0.045 0.000 1.025 410 V CB -0.501 31.331 31.823 0.016 0.000 0.656 410 V HN 0.195 nan 8.190 nan 0.000 0.451 411 L N -0.366 120.746 121.223 -0.185 0.000 2.127 411 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 411 L C 2.773 179.475 176.870 -0.281 0.000 1.089 411 L CA 1.635 56.236 54.840 -0.399 0.000 0.757 411 L CB -0.647 40.806 42.059 -1.009 0.000 0.899 411 L HN 0.262 nan 8.230 nan 0.000 0.434 412 R N -0.117 120.268 120.500 -0.191 0.000 2.115 412 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 412 R C 2.447 178.862 176.300 0.192 0.000 1.111 412 R CA 1.159 57.349 56.100 0.149 0.000 0.976 412 R CB -0.397 30.009 30.300 0.176 0.000 0.870 412 R HN 0.354 nan 8.270 nan 0.000 0.445 413 A N 0.140 123.038 122.820 0.130 0.000 1.930 413 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 413 A C 1.670 179.309 177.584 0.092 0.000 1.175 413 A CA 0.999 53.123 52.037 0.144 0.000 0.627 413 A CB -0.472 18.618 19.000 0.151 0.000 0.815 413 A HN 0.276 nan 8.150 nan 0.000 0.443 414 Y N -0.480 119.776 120.300 -0.074 0.000 2.220 414 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 414 Y C 2.588 178.527 175.900 0.066 0.000 1.129 414 Y CA 1.801 59.782 58.100 -0.199 0.000 1.161 414 Y CB -0.218 38.063 38.460 -0.298 0.000 0.997 414 Y HN 0.289 nan 8.280 nan 0.000 0.522 415 R N -0.669 120.012 120.500 0.300 0.000 2.096 415 R HA -0.256 4.084 4.340 -0.000 0.000 0.235 415 R C 2.143 178.627 176.300 0.306 0.000 1.127 415 R CA 1.624 57.910 56.100 0.309 0.000 0.968 415 R CB -0.745 29.791 30.300 0.393 0.000 0.861 415 R HN 0.436 nan 8.270 nan 0.000 0.440 416 Y N 0.252 120.680 120.300 0.213 0.000 2.128 416 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 416 Y C 2.131 178.234 175.900 0.338 0.000 1.154 416 Y CA 2.159 60.394 58.100 0.226 0.000 1.149 416 Y CB -0.691 37.880 38.460 0.185 0.000 0.976 416 Y HN 0.173 nan 8.280 nan 0.000 0.505 417 G N -1.640 107.471 108.800 0.518 0.000 2.421 417 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 417 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 417 G C 1.444 176.578 174.900 0.390 0.000 1.143 417 G CA 1.056 46.462 45.100 0.510 0.000 0.784 417 G HN 0.525 nan 8.290 nan 0.000 0.541 418 C N 0.112 119.580 119.300 0.281 0.000 2.634 418 C HA 0.698 5.158 4.460 -0.000 0.000 0.268 418 C C 1.336 176.448 174.990 0.203 0.000 1.322 418 C CA 0.074 59.212 59.018 0.201 0.000 1.737 418 C CB -0.721 27.120 27.740 0.169 0.000 1.976 418 C HN 0.528 nan 8.230 nan 0.000 0.547 419 A N 1.325 124.273 122.820 0.212 0.000 2.398 419 A HA 0.569 4.889 4.320 -0.000 0.000 0.301 419 A C -0.025 177.627 177.584 0.114 0.000 1.041 419 A CA -0.427 51.703 52.037 0.156 0.000 0.711 419 A CB 0.809 19.881 19.000 0.119 0.000 1.240 419 A HN 0.351 nan 8.150 nan 0.000 0.420 420 E N 0.000 120.253 120.200 0.088 0.000 2.725 420 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 420 E CA 0.000 56.454 56.400 0.091 0.000 0.976 420 E CB 0.000 29.738 29.700 0.063 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440