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 3fla_1_B DATA FIRST_RESID 2 DATA SEQUENCE HRPEAEKWLR RFERAPDARA RLVCLPHAGG SASFFFPLAK ALAPAVEVLA DATA SEQUENCE VQYPGRQDRR HEPPVDSIGG LTNRLLEVLR PFGDRPLALF GHSXGAIIGY DATA SEQUENCE ELALRXPEAG LPAPVHLFAS GRRAPSRYRD DDVRGASDER LVAELRKLGG DATA SEQUENCE SDAAXLADPE LLAXVLPAIR SDYRAVETYR HEPGRRVDCP VTVFTGDHDP DATA SEQUENCE RVSVGEARAW EEHTTGPADL RVLPGGHFFL VDQAAPXIAT XTEKLA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.344 175.328 0.027 0.000 0.993 2 H CA 0.000 56.057 56.048 0.015 0.000 1.023 2 H CB 0.000 29.773 29.762 0.018 0.000 1.292 3 R N 0.668 121.240 120.500 0.120 0.000 2.143 3 R HA -0.138 4.202 4.340 0.000 0.000 0.239 3 R C -1.013 175.340 176.300 0.089 0.000 1.126 3 R CA 2.081 58.222 56.100 0.068 0.000 0.927 3 R CB -1.760 28.565 30.300 0.043 0.000 0.860 3 R HN 0.413 nan 8.270 nan 0.000 0.433 4 P HA -0.125 nan 4.420 nan 0.000 0.216 4 P C 1.302 178.669 177.300 0.112 0.000 1.153 4 P CA 1.183 64.334 63.100 0.086 0.000 0.848 4 P CB -0.096 31.645 31.700 0.068 0.000 0.787 5 E N -0.170 120.112 120.200 0.138 0.000 2.072 5 E HA -0.164 4.186 4.350 0.000 0.000 0.191 5 E C 1.962 178.718 176.600 0.260 0.000 0.985 5 E CA 1.090 57.599 56.400 0.182 0.000 0.801 5 E CB -0.575 29.238 29.700 0.188 0.000 0.750 5 E HN 0.040 nan 8.360 nan 0.000 0.452 6 A N 1.501 124.448 122.820 0.211 0.000 1.883 6 A HA -0.212 4.109 4.320 0.000 0.000 0.217 6 A C 2.008 179.757 177.584 0.276 0.000 1.186 6 A CA 1.636 53.803 52.037 0.217 0.000 0.624 6 A CB -0.575 18.484 19.000 0.098 0.000 0.822 6 A HN 0.248 nan 8.150 nan 0.000 0.444 7 E N 0.166 120.481 120.200 0.192 0.000 2.401 7 E HA -0.121 4.229 4.350 0.000 0.000 0.199 7 E C 1.609 178.298 176.600 0.148 0.000 1.023 7 E CA 0.588 57.084 56.400 0.161 0.000 0.859 7 E CB -0.168 29.596 29.700 0.106 0.000 0.780 7 E HN 0.603 nan 8.360 nan 0.000 0.523 8 K N -0.844 119.660 120.400 0.174 0.000 2.288 8 K HA -0.126 4.194 4.320 0.000 0.000 0.201 8 K C 1.551 178.176 176.600 0.043 0.000 1.048 8 K CA 0.637 56.972 56.287 0.081 0.000 0.956 8 K CB -0.106 32.419 32.500 0.042 0.000 0.746 8 K HN 0.238 nan 8.250 nan 0.000 0.461 9 W N 1.121 122.447 121.300 0.044 0.000 3.003 9 W HA 0.190 4.851 4.660 0.000 0.000 0.257 9 W C 0.361 176.880 176.519 0.000 0.000 1.308 9 W CA -0.004 57.364 57.345 0.040 0.000 1.529 9 W CB 0.277 29.779 29.460 0.069 0.000 1.115 9 W HN -0.159 nan 8.180 nan 0.000 0.659 10 L N 1.275 122.608 121.223 0.183 0.000 2.386 10 L HA 0.586 4.926 4.340 0.000 0.000 0.271 10 L C -0.169 176.667 176.870 -0.057 0.000 0.993 10 L CA -1.188 53.684 54.840 0.054 0.000 0.819 10 L CB 1.628 43.726 42.059 0.064 0.000 1.294 10 L HN -0.385 nan 8.230 nan 0.000 0.414 11 R N 2.598 122.981 120.500 -0.194 0.000 2.437 11 R HA 0.476 4.817 4.340 0.000 0.000 0.310 11 R C -0.787 175.158 176.300 -0.591 0.000 0.955 11 R CA -0.647 55.187 56.100 -0.444 0.000 0.851 11 R CB 2.117 32.004 30.300 -0.689 0.000 1.161 11 R HN 0.554 nan 8.270 nan 0.000 0.446 12 R N 2.897 123.131 120.500 -0.444 0.000 2.278 12 R HA 0.256 4.596 4.340 0.000 0.000 0.322 12 R C 0.284 176.441 176.300 -0.239 0.000 1.058 12 R CA -0.235 55.688 56.100 -0.294 0.000 0.991 12 R CB 0.416 30.645 30.300 -0.118 0.000 1.140 12 R HN 0.442 nan 8.270 nan 0.000 0.518 13 F N 0.571 120.538 119.950 0.027 0.000 2.456 13 F HA 0.018 4.545 4.527 0.000 0.000 0.298 13 F C 0.912 176.694 175.800 -0.030 0.000 1.104 13 F CA 0.421 58.456 58.000 0.059 0.000 1.435 13 F CB 0.306 39.346 39.000 0.068 0.000 1.078 13 F HN 0.333 nan 8.300 nan 0.000 0.546 14 E N 0.055 120.295 120.200 0.067 0.000 2.343 14 E HA 0.293 4.643 4.350 0.000 0.000 0.260 14 E C -0.810 175.783 176.600 -0.011 0.000 0.908 14 E CA -0.739 55.661 56.400 0.000 0.000 0.814 14 E CB 0.669 30.323 29.700 -0.077 0.000 1.302 14 E HN -0.162 nan 8.360 nan 0.000 0.408 15 R N 2.951 123.453 120.500 0.004 0.000 2.484 15 R HA 0.487 4.827 4.340 0.000 0.000 0.293 15 R C -0.862 175.434 176.300 -0.006 0.000 1.023 15 R CA 0.506 56.608 56.100 0.002 0.000 1.037 15 R CB 0.525 30.834 30.300 0.014 0.000 0.951 15 R HN 0.459 nan 8.270 nan 0.000 0.418 16 A N 7.977 130.792 122.820 -0.008 0.000 2.978 16 A HA 0.366 4.686 4.320 0.000 0.000 0.341 16 A C -1.844 175.741 177.584 0.002 0.000 1.105 16 A CA -1.194 50.837 52.037 -0.010 0.000 0.819 16 A CB 0.788 19.774 19.000 -0.024 0.000 1.080 16 A HN 0.748 nan 8.150 nan 0.000 0.476 17 P HA -0.095 nan 4.420 nan 0.000 0.222 17 P C -0.079 177.230 177.300 0.016 0.000 1.147 17 P CA 1.183 64.293 63.100 0.017 0.000 0.790 17 P CB 0.340 32.048 31.700 0.015 0.000 0.780 18 D N -0.578 119.827 120.400 0.009 0.000 2.463 18 D HA 0.253 4.893 4.640 0.000 0.000 0.224 18 D C 0.553 176.857 176.300 0.007 0.000 1.174 18 D CA -0.248 53.757 54.000 0.008 0.000 0.829 18 D CB -0.021 40.782 40.800 0.005 0.000 0.993 18 D HN 0.073 nan 8.370 nan 0.000 0.497 19 A N 0.512 123.336 122.820 0.006 0.000 2.498 19 A HA 0.075 4.395 4.320 0.000 0.000 0.239 19 A C 1.471 179.062 177.584 0.011 0.000 1.068 19 A CA -0.061 51.977 52.037 0.002 0.000 0.766 19 A CB 0.533 19.530 19.000 -0.005 0.000 1.003 19 A HN 0.121 nan 8.150 nan 0.000 0.497 20 R N 1.051 121.557 120.500 0.010 0.000 2.115 20 R HA 0.137 4.477 4.340 0.000 0.000 0.226 20 R C 0.577 176.892 176.300 0.025 0.000 1.100 20 R CA 1.308 57.419 56.100 0.018 0.000 0.980 20 R CB -0.113 30.197 30.300 0.018 0.000 0.875 20 R HN 0.809 nan 8.270 nan 0.000 0.445 21 A N 0.765 123.598 122.820 0.020 0.000 2.606 21 A HA 0.587 4.907 4.320 0.000 0.000 0.293 21 A C -1.136 176.450 177.584 0.004 0.000 1.082 21 A CA -0.859 51.194 52.037 0.026 0.000 0.685 21 A CB 1.432 20.457 19.000 0.042 0.000 1.284 21 A HN 0.064 nan 8.150 nan 0.000 0.408 22 R N 0.012 120.508 120.500 -0.007 0.000 2.532 22 R HA 0.623 4.963 4.340 0.000 0.000 0.295 22 R C -1.486 174.781 176.300 -0.054 0.000 0.968 22 R CA -0.743 55.319 56.100 -0.063 0.000 0.916 22 R CB 1.903 32.124 30.300 -0.131 0.000 1.124 22 R HN 0.504 nan 8.270 nan 0.000 0.463 23 L N 3.116 124.292 121.223 -0.079 0.000 2.316 23 L HA 0.307 4.647 4.340 0.000 0.000 0.280 23 L C -0.984 175.824 176.870 -0.102 0.000 1.006 23 L CA -0.605 54.210 54.840 -0.042 0.000 0.836 23 L CB 1.835 43.867 42.059 -0.044 0.000 1.221 23 L HN 0.335 nan 8.230 nan 0.000 0.418 24 V N 4.691 124.563 119.914 -0.070 0.000 2.470 24 V HA 0.181 4.301 4.120 0.000 0.000 0.276 24 V C -0.042 176.005 176.094 -0.079 0.000 1.040 24 V CA -0.217 62.024 62.300 -0.098 0.000 1.008 24 V CB 0.630 32.419 31.823 -0.058 0.000 0.990 24 V HN 0.851 nan 8.190 nan 0.000 0.477 25 C N 6.955 126.121 119.300 -0.224 0.000 2.298 25 C HA 0.642 5.102 4.460 0.000 0.000 0.323 25 C C 0.046 174.869 174.990 -0.277 0.000 1.284 25 C CA -0.851 57.878 59.018 -0.482 0.000 1.577 25 C CB 0.054 26.970 27.740 -1.373 0.000 2.249 25 C HN 0.730 nan 8.230 nan 0.000 0.497 26 L N 6.181 127.444 121.223 0.067 0.000 2.294 26 L HA 0.419 4.759 4.340 0.000 0.000 0.283 26 L C -2.289 174.911 176.870 0.550 0.000 1.015 26 L CA -1.419 53.598 54.840 0.296 0.000 0.831 26 L CB 1.239 43.481 42.059 0.305 0.000 1.217 26 L HN 0.357 nan 8.230 nan 0.000 0.420 27 P HA 0.096 nan 4.420 nan 0.000 0.274 27 P C -0.667 176.811 177.300 0.295 0.000 1.246 27 P CA -0.341 62.952 63.100 0.321 0.000 0.795 27 P CB 0.310 31.986 31.700 -0.041 0.000 1.006 28 H N 0.141 119.370 119.070 0.266 0.000 2.801 28 H HA 0.252 4.808 4.556 0.000 0.000 0.377 28 H C 0.089 175.572 175.328 0.260 0.000 1.304 28 H CA -0.721 55.476 56.048 0.249 0.000 1.451 28 H CB -0.379 29.568 29.762 0.308 0.000 1.474 28 H HN 0.457 nan 8.280 nan 0.000 0.620 29 A N 0.197 123.215 122.820 0.329 0.000 2.566 29 A HA 0.330 4.650 4.320 0.000 0.000 0.245 29 A C 1.655 179.416 177.584 0.295 0.000 1.056 29 A CA 0.838 53.029 52.037 0.258 0.000 0.757 29 A CB -1.164 17.994 19.000 0.263 0.000 0.979 29 A HN 1.417 nan 8.150 nan 0.000 0.508 30 G N 1.682 110.591 108.800 0.182 0.000 2.205 30 G HA2 -0.024 3.936 3.960 0.000 0.000 0.261 30 G HA3 -0.024 3.936 3.960 0.000 0.000 0.261 30 G C 0.863 175.788 174.900 0.041 0.000 0.980 30 G CA 0.553 45.736 45.100 0.137 0.000 0.632 30 G HN 2.014 nan 8.290 nan 0.000 0.533 31 G N -0.002 108.702 108.800 -0.160 0.000 2.400 31 G HA2 0.732 4.692 3.960 0.000 0.000 0.301 31 G HA3 0.732 4.692 3.960 0.000 0.000 0.301 31 G C 0.198 174.979 174.900 -0.199 0.000 1.154 31 G CA 0.975 45.783 45.100 -0.487 0.000 0.852 31 G HN 1.530 nan 8.290 nan 0.000 0.511 32 S N 0.000 115.632 115.700 -0.115 0.000 2.726 32 S HA 0.668 5.138 4.470 0.000 0.000 0.308 32 S C 1.557 176.197 174.600 0.066 0.000 1.115 32 S CA 0.157 58.337 58.200 -0.034 0.000 0.965 32 S CB 1.567 64.768 63.200 0.002 0.000 1.145 32 S HN 1.298 nan 8.310 nan 0.000 0.532 33 A N 1.616 124.506 122.820 0.117 0.000 1.948 33 A HA -0.100 4.221 4.320 0.000 0.000 0.220 33 A C 2.372 180.258 177.584 0.502 0.000 1.177 33 A CA 2.566 54.791 52.037 0.315 0.000 0.636 33 A CB -1.889 17.249 19.000 0.230 0.000 0.815 33 A HN 1.577 nan 8.150 nan 0.000 0.449 34 S N -1.152 114.748 115.700 0.332 0.000 2.440 34 S HA -0.232 4.238 4.470 0.000 0.000 0.240 34 S C 1.690 176.283 174.600 -0.012 0.000 1.014 34 S CA 1.419 59.670 58.200 0.084 0.000 0.980 34 S CB -0.873 62.316 63.200 -0.017 0.000 0.775 34 S HN 0.602 nan 8.310 nan 0.000 0.499 35 F N 1.888 121.759 119.950 -0.130 0.000 2.192 35 F HA 0.005 4.532 4.527 0.000 0.000 0.301 35 F C 1.074 176.639 175.800 -0.392 0.000 1.079 35 F CA 1.001 58.809 58.000 -0.320 0.000 1.303 35 F CB -0.346 38.367 39.000 -0.478 0.000 1.024 35 F HN 0.210 nan 8.300 nan 0.000 0.494 36 F N -1.354 118.623 119.950 0.044 0.000 2.660 36 F HA 0.123 4.650 4.527 0.000 0.000 0.302 36 F C 1.594 177.343 175.800 -0.086 0.000 1.103 36 F CA -0.396 57.573 58.000 -0.052 0.000 1.340 36 F CB -1.113 37.956 39.000 0.115 0.000 1.048 36 F HN -0.034 nan 8.300 nan 0.000 0.551 37 F N 2.786 122.548 119.950 -0.313 0.000 2.095 37 F HA -0.117 4.411 4.527 0.000 0.000 0.298 37 F C -0.675 174.960 175.800 -0.276 0.000 1.104 37 F CA 1.586 59.255 58.000 -0.552 0.000 1.232 37 F CB -1.406 37.086 39.000 -0.848 0.000 0.987 37 F HN -0.085 nan 8.300 nan 0.000 0.475 38 P HA -0.180 nan 4.420 nan 0.000 0.216 38 P C 1.898 179.034 177.300 -0.272 0.000 1.150 38 P CA 1.267 64.218 63.100 -0.247 0.000 0.837 38 P CB -0.133 31.427 31.700 -0.233 0.000 0.786 39 L N -0.276 120.810 121.223 -0.228 0.000 2.046 39 L HA -0.083 4.258 4.340 0.000 0.000 0.208 39 L C 2.263 179.020 176.870 -0.188 0.000 1.077 39 L CA 1.938 56.657 54.840 -0.201 0.000 0.747 39 L CB -1.513 40.460 42.059 -0.144 0.000 0.896 39 L HN -0.120 nan 8.230 nan 0.000 0.432 40 A N -0.617 122.109 122.820 -0.157 0.000 1.908 40 A HA -0.209 4.111 4.320 0.000 0.000 0.218 40 A C 2.238 179.690 177.584 -0.220 0.000 1.181 40 A CA 1.823 53.773 52.037 -0.144 0.000 0.627 40 A CB -0.488 18.496 19.000 -0.027 0.000 0.818 40 A HN 0.405 nan 8.150 nan 0.000 0.445 41 K N -0.216 119.979 120.400 -0.341 0.000 2.097 41 K HA 0.029 4.349 4.320 0.000 0.000 0.205 41 K C 2.228 178.709 176.600 -0.199 0.000 1.050 41 K CA 1.247 57.353 56.287 -0.301 0.000 0.938 41 K CB -0.738 31.530 32.500 -0.387 0.000 0.718 41 K HN 0.456 nan 8.250 nan 0.000 0.442 42 A N 1.207 123.909 122.820 -0.197 0.000 1.930 42 A HA -0.045 4.275 4.320 0.000 0.000 0.217 42 A C 2.211 179.711 177.584 -0.140 0.000 1.175 42 A CA 1.045 52.986 52.037 -0.160 0.000 0.627 42 A CB -0.418 18.478 19.000 -0.174 0.000 0.815 42 A HN 0.166 nan 8.150 nan 0.000 0.443 43 L N -0.911 120.223 121.223 -0.148 0.000 2.375 43 L HA 0.173 4.513 4.340 0.000 0.000 0.215 43 L C 1.531 178.343 176.870 -0.097 0.000 1.108 43 L CA 0.081 54.845 54.840 -0.126 0.000 0.830 43 L CB -0.364 41.607 42.059 -0.145 0.000 0.959 43 L HN 0.374 nan 8.230 nan 0.000 0.457 44 A N 0.887 123.649 122.820 -0.097 0.000 2.386 44 A HA 0.265 4.585 4.320 0.000 0.000 0.248 44 A C -1.340 176.206 177.584 -0.063 0.000 1.082 44 A CA -0.788 51.204 52.037 -0.074 0.000 0.789 44 A CB -0.258 18.697 19.000 -0.076 0.000 1.025 44 A HN 0.052 nan 8.150 nan 0.000 0.490 45 P HA 0.119 nan 4.420 nan 0.000 0.251 45 P C 0.944 178.226 177.300 -0.029 0.000 1.223 45 P CA 1.011 64.090 63.100 -0.035 0.000 0.796 45 P CB 0.366 32.051 31.700 -0.025 0.000 1.068 46 A N -0.052 122.749 122.820 -0.032 0.000 2.016 46 A HA 0.153 4.473 4.320 0.000 0.000 0.217 46 A C 1.038 178.608 177.584 -0.023 0.000 1.162 46 A CA 0.890 52.914 52.037 -0.022 0.000 0.662 46 A CB -0.278 18.710 19.000 -0.020 0.000 0.812 46 A HN 0.124 nan 8.150 nan 0.000 0.450 47 V N 0.143 120.034 119.914 -0.039 0.000 2.638 47 V HA 0.299 4.419 4.120 0.000 0.000 0.306 47 V C -0.624 175.435 176.094 -0.059 0.000 1.052 47 V CA -0.812 61.462 62.300 -0.043 0.000 0.885 47 V CB 1.830 33.622 31.823 -0.052 0.000 0.999 47 V HN 0.468 nan 8.190 nan 0.000 0.424 48 E N 3.433 123.599 120.200 -0.056 0.000 2.146 48 E HA 0.482 4.832 4.350 0.000 0.000 0.282 48 E C -1.070 175.468 176.600 -0.104 0.000 0.989 48 E CA -0.462 55.896 56.400 -0.071 0.000 0.799 48 E CB 1.722 31.390 29.700 -0.053 0.000 1.088 48 E HN 0.504 nan 8.360 nan 0.000 0.397 49 V N 6.507 126.356 119.914 -0.108 0.000 2.508 49 V HA 0.117 4.237 4.120 0.000 0.000 0.281 49 V C 0.207 176.209 176.094 -0.152 0.000 1.041 49 V CA -0.136 62.087 62.300 -0.129 0.000 1.016 49 V CB 0.732 32.497 31.823 -0.096 0.000 0.984 49 V HN 0.624 nan 8.190 nan 0.000 0.478 50 L N 5.508 126.612 121.223 -0.200 0.000 2.301 50 L HA 0.634 4.974 4.340 0.000 0.000 0.278 50 L C 0.409 177.172 176.870 -0.179 0.000 1.022 50 L CA -0.358 54.345 54.840 -0.227 0.000 0.854 50 L CB 1.182 43.034 42.059 -0.345 0.000 1.226 50 L HN 0.690 nan 8.230 nan 0.000 0.429 51 A N 3.840 126.578 122.820 -0.136 0.000 2.320 51 A HA 0.591 4.911 4.320 0.000 0.000 0.287 51 A C -0.062 177.515 177.584 -0.011 0.000 1.181 51 A CA -0.382 51.646 52.037 -0.016 0.000 0.831 51 A CB 0.817 19.973 19.000 0.259 0.000 1.102 51 A HN 0.414 nan 8.150 nan 0.000 0.513 52 V N 3.051 122.960 119.914 -0.007 0.000 2.461 52 V HA 0.228 4.349 4.120 0.000 0.000 0.275 52 V C 0.268 176.250 176.094 -0.187 0.000 1.047 52 V CA -0.110 62.166 62.300 -0.040 0.000 0.955 52 V CB 1.150 32.966 31.823 -0.011 0.000 0.988 52 V HN 0.947 nan 8.190 nan 0.000 0.471 53 Q N 4.539 124.263 119.800 -0.126 0.000 2.431 53 Q HA 0.382 4.722 4.340 0.000 0.000 0.249 53 Q C -1.135 174.691 176.000 -0.290 0.000 1.025 53 Q CA -0.361 55.318 55.803 -0.206 0.000 0.835 53 Q CB 0.461 29.129 28.738 -0.117 0.000 1.207 53 Q HN 0.616 nan 8.270 nan 0.000 0.490 54 Y N 3.643 123.878 120.300 -0.109 0.000 2.457 54 Y HA 0.244 4.794 4.550 0.000 0.000 0.341 54 Y C -1.765 173.913 175.900 -0.369 0.000 1.240 54 Y CA -2.319 55.631 58.100 -0.249 0.000 1.437 54 Y CB -0.265 38.173 38.460 -0.037 0.000 1.328 54 Y HN 0.568 nan 8.280 nan 0.000 0.588 55 P HA 0.124 nan 4.420 nan 0.000 0.267 55 P C 0.713 177.974 177.300 -0.065 0.000 1.200 55 P CA 1.624 64.590 63.100 -0.224 0.000 0.772 55 P CB 0.549 32.144 31.700 -0.176 0.000 0.855 56 G N 1.089 109.854 108.800 -0.058 0.000 2.195 56 G HA2 -0.165 3.795 3.960 0.000 0.000 0.224 56 G HA3 -0.165 3.795 3.960 0.000 0.000 0.224 56 G C 0.023 174.902 174.900 -0.034 0.000 0.990 56 G CA -0.497 44.585 45.100 -0.029 0.000 0.639 56 G HN 0.501 nan 8.290 nan 0.000 0.514 57 R N 0.657 121.133 120.500 -0.040 0.000 2.387 57 R HA 0.591 4.931 4.340 0.000 0.000 0.314 57 R C 1.164 177.433 176.300 -0.052 0.000 0.958 57 R CA -0.251 55.830 56.100 -0.032 0.000 0.846 57 R CB 1.219 31.508 30.300 -0.017 0.000 1.147 57 R HN 0.429 nan 8.270 nan 0.000 0.447 58 Q N 1.182 120.953 119.800 -0.049 0.000 2.286 58 Q HA -0.311 4.029 4.340 0.000 0.000 0.417 58 Q C 0.955 176.923 176.000 -0.053 0.000 0.587 58 Q CA 2.410 58.186 55.803 -0.044 0.000 0.976 58 Q CB -1.070 27.658 28.738 -0.017 0.000 2.322 58 Q HN 0.854 nan 8.270 nan 0.000 0.927 59 D N 1.246 121.627 120.400 -0.030 0.000 2.310 59 D HA -0.123 4.518 4.640 0.000 0.000 0.212 59 D C 1.193 177.478 176.300 -0.025 0.000 0.965 59 D CA 1.171 55.160 54.000 -0.017 0.000 0.879 59 D CB -0.270 40.531 40.800 0.002 0.000 0.921 59 D HN 0.410 nan 8.370 nan 0.000 0.510 60 R N 0.717 121.183 120.500 -0.057 0.000 2.480 60 R HA 0.198 4.539 4.340 0.000 0.000 0.277 60 R C 1.940 178.193 176.300 -0.077 0.000 1.008 60 R CA -0.232 55.828 56.100 -0.067 0.000 1.090 60 R CB 0.020 30.244 30.300 -0.127 0.000 1.234 60 R HN 0.278 nan 8.270 nan 0.000 0.549 61 R N 0.140 120.558 120.500 -0.135 0.000 2.193 61 R HA -0.106 4.234 4.340 0.000 0.000 0.229 61 R C 0.699 176.854 176.300 -0.241 0.000 1.110 61 R CA 1.227 57.200 56.100 -0.213 0.000 0.988 61 R CB -0.271 29.846 30.300 -0.305 0.000 0.871 61 R HN 0.372 nan 8.270 nan 0.000 0.458 62 H N 0.862 119.927 119.070 -0.009 0.000 2.551 62 H HA 0.196 4.752 4.556 0.000 0.000 0.266 62 H C -0.091 175.235 175.328 -0.002 0.000 0.964 62 H CA 0.096 56.142 56.048 -0.003 0.000 1.180 62 H CB 0.216 29.977 29.762 -0.002 0.000 1.408 62 H HN 0.397 nan 8.280 nan 0.000 0.563 63 E N 2.707 122.953 120.200 0.077 0.000 2.338 63 E HA 0.132 4.482 4.350 0.000 0.000 0.272 63 E C -2.352 174.266 176.600 0.029 0.000 1.029 63 E CA -1.952 54.474 56.400 0.043 0.000 0.872 63 E CB 0.546 30.245 29.700 -0.001 0.000 1.015 63 E HN 0.116 nan 8.360 nan 0.000 0.417 64 P HA 0.062 nan 4.420 nan 0.000 0.268 64 P C -2.461 174.860 177.300 0.035 0.000 1.204 64 P CA -1.014 62.109 63.100 0.039 0.000 0.768 64 P CB -0.138 31.590 31.700 0.047 0.000 0.842 65 P HA 0.009 nan 4.420 nan 0.000 0.269 65 P C -0.585 176.747 177.300 0.052 0.000 1.209 65 P CA 0.071 63.192 63.100 0.034 0.000 0.776 65 P CB 0.297 32.017 31.700 0.033 0.000 0.876 66 V N 3.576 123.531 119.914 0.068 0.000 2.470 66 V HA 0.031 4.151 4.120 0.000 0.000 0.276 66 V C 1.320 177.448 176.094 0.056 0.000 1.040 66 V CA 0.333 62.689 62.300 0.094 0.000 1.008 66 V CB 0.593 32.519 31.823 0.173 0.000 0.990 66 V HN 0.680 nan 8.190 nan 0.000 0.477 67 D N 2.426 122.859 120.400 0.056 0.000 2.328 67 D HA 0.022 4.663 4.640 0.000 0.000 0.221 67 D C 0.574 176.900 176.300 0.042 0.000 1.072 67 D CA 0.285 54.312 54.000 0.044 0.000 0.850 67 D CB 0.436 41.264 40.800 0.046 0.000 0.922 67 D HN 0.577 nan 8.370 nan 0.000 0.516 68 S N -0.867 114.861 115.700 0.047 0.000 2.564 68 S HA 0.392 4.862 4.470 0.000 0.000 0.274 68 S C 0.875 175.506 174.600 0.052 0.000 1.124 68 S CA -0.869 57.364 58.200 0.055 0.000 0.869 68 S CB 1.270 64.509 63.200 0.065 0.000 1.105 68 S HN -0.161 nan 8.310 nan 0.000 0.472 69 I N 1.983 122.596 120.570 0.072 0.000 2.208 69 I HA -0.082 4.088 4.170 0.000 0.000 0.245 69 I C 2.632 178.801 176.117 0.086 0.000 1.097 69 I CA 2.216 63.554 61.300 0.063 0.000 1.363 69 I CB -2.120 35.937 38.000 0.096 0.000 1.051 69 I HN 0.978 nan 8.210 nan 0.000 0.413 70 G N 0.724 109.592 108.800 0.113 0.000 2.440 70 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 70 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 70 G C 1.760 176.697 174.900 0.061 0.000 1.154 70 G CA 0.977 46.130 45.100 0.088 0.000 0.767 70 G HN 0.487 nan 8.290 nan 0.000 0.552 71 G N 0.783 109.622 108.800 0.065 0.000 2.421 71 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 71 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 71 G C 1.834 176.780 174.900 0.077 0.000 1.171 71 G CA 0.789 45.930 45.100 0.069 0.000 0.775 71 G HN 0.422 nan 8.290 nan 0.000 0.543 72 L N 0.476 121.753 121.223 0.090 0.000 2.017 72 L HA -0.095 4.245 4.340 0.000 0.000 0.208 72 L C 3.243 180.133 176.870 0.035 0.000 1.073 72 L CA 1.662 56.575 54.840 0.121 0.000 0.745 72 L CB -0.816 41.298 42.059 0.092 0.000 0.894 72 L HN 0.173 nan 8.230 nan 0.000 0.432 73 T N -0.603 113.970 114.554 0.031 0.000 2.684 73 T HA -0.171 4.179 4.350 0.000 0.000 0.267 73 T C 1.710 176.388 174.700 -0.037 0.000 1.036 73 T CA 1.557 63.662 62.100 0.008 0.000 1.148 73 T CB -0.341 68.546 68.868 0.032 0.000 0.863 73 T HN 0.267 nan 8.240 nan 0.000 0.436 74 N N 1.014 119.698 118.700 -0.026 0.000 2.061 74 N HA -0.074 4.667 4.740 0.000 0.000 0.193 74 N C 2.044 177.489 175.510 -0.109 0.000 1.030 74 N CA 1.253 54.276 53.050 -0.044 0.000 0.856 74 N CB -0.271 38.208 38.487 -0.014 0.000 1.023 74 N HN 0.402 nan 8.380 nan 0.000 0.424 75 R N 0.171 120.570 120.500 -0.169 0.000 2.075 75 R HA 0.088 4.428 4.340 0.000 0.000 0.232 75 R C 2.267 178.239 176.300 -0.547 0.000 1.126 75 R CA 0.664 56.543 56.100 -0.368 0.000 0.963 75 R CB -0.333 29.688 30.300 -0.465 0.000 0.858 75 R HN 0.188 nan 8.270 nan 0.000 0.435 76 L N 0.475 121.425 121.223 -0.454 0.000 2.141 76 L HA -0.139 4.202 4.340 0.000 0.000 0.209 76 L C 2.132 178.897 176.870 -0.175 0.000 1.094 76 L CA 0.883 55.522 54.840 -0.334 0.000 0.763 76 L CB -0.256 41.728 42.059 -0.125 0.000 0.908 76 L HN 0.203 nan 8.230 nan 0.000 0.437 77 L N -0.671 120.474 121.223 -0.129 0.000 2.079 77 L HA -0.212 4.128 4.340 0.000 0.000 0.210 77 L C 2.675 179.496 176.870 -0.082 0.000 1.081 77 L CA 1.058 55.853 54.840 -0.075 0.000 0.752 77 L CB -0.457 41.567 42.059 -0.058 0.000 0.896 77 L HN 0.284 nan 8.230 nan 0.000 0.433 78 E N -0.283 119.841 120.200 -0.128 0.000 2.072 78 E HA -0.130 4.221 4.350 0.000 0.000 0.190 78 E C 2.404 178.936 176.600 -0.114 0.000 0.982 78 E CA 0.993 57.319 56.400 -0.122 0.000 0.803 78 E CB -0.442 29.177 29.700 -0.136 0.000 0.755 78 E HN 0.287 nan 8.360 nan 0.000 0.453 79 V N 1.630 121.445 119.914 -0.165 0.000 2.380 79 V HA -0.232 3.888 4.120 0.000 0.000 0.251 79 V C 2.335 178.486 176.094 0.096 0.000 1.063 79 V CA 1.467 63.720 62.300 -0.079 0.000 1.055 79 V CB -0.502 31.219 31.823 -0.171 0.000 0.657 79 V HN 0.210 nan 8.190 nan 0.000 0.455 80 L N -0.951 120.328 121.223 0.094 0.000 2.591 80 L HA 0.084 4.424 4.340 0.000 0.000 0.228 80 L C 2.521 179.518 176.870 0.212 0.000 1.133 80 L CA 0.291 55.287 54.840 0.260 0.000 0.880 80 L CB -0.466 41.676 42.059 0.139 0.000 1.033 80 L HN 0.238 nan 8.230 nan 0.000 0.450 81 R N 1.112 121.634 120.500 0.037 0.000 2.103 81 R HA -0.136 4.205 4.340 0.000 0.000 0.242 81 R C -0.471 175.761 176.300 -0.113 0.000 1.142 81 R CA 1.416 57.495 56.100 -0.035 0.000 0.960 81 R CB -1.404 28.851 30.300 -0.075 0.000 0.858 81 R HN 0.363 nan 8.270 nan 0.000 0.439 82 P HA -0.083 nan 4.420 nan 0.000 0.242 82 P C 0.019 176.975 177.300 -0.573 0.000 1.197 82 P CA 0.940 63.753 63.100 -0.478 0.000 0.765 82 P CB -0.049 31.261 31.700 -0.651 0.000 0.936 83 F N -0.685 119.256 119.950 -0.015 0.000 2.668 83 F HA 0.377 4.904 4.527 0.000 0.000 0.297 83 F C 2.088 177.885 175.800 -0.005 0.000 1.124 83 F CA -0.353 57.642 58.000 -0.009 0.000 1.353 83 F CB -0.200 38.796 39.000 -0.006 0.000 0.992 83 F HN -0.089 nan 8.300 nan 0.000 0.524 84 G N 0.071 108.919 108.800 0.080 0.000 2.848 84 G HA2 -0.166 3.795 3.960 0.000 0.000 0.208 84 G HA3 -0.166 3.795 3.960 0.000 0.000 0.208 84 G C 1.293 176.219 174.900 0.044 0.000 1.152 84 G CA 0.582 45.716 45.100 0.056 0.000 0.789 84 G HN 0.428 nan 8.290 nan 0.000 0.531 85 D N -0.324 120.105 120.400 0.048 0.000 2.347 85 D HA 0.038 4.678 4.640 0.000 0.000 0.213 85 D C 1.011 177.339 176.300 0.047 0.000 0.985 85 D CA 0.149 54.170 54.000 0.035 0.000 0.879 85 D CB 0.514 41.328 40.800 0.023 0.000 0.919 85 D HN 0.228 nan 8.370 nan 0.000 0.526 86 R N -0.210 120.331 120.500 0.068 0.000 2.799 86 R HA 0.484 4.824 4.340 0.000 0.000 0.270 86 R C -2.781 173.557 176.300 0.063 0.000 1.010 86 R CA -1.811 54.325 56.100 0.060 0.000 0.916 86 R CB 1.643 31.980 30.300 0.063 0.000 1.228 86 R HN -0.129 nan 8.270 nan 0.000 0.469 87 P HA 0.011 nan 4.420 nan 0.000 0.267 87 P C -1.197 176.137 177.300 0.056 0.000 1.200 87 P CA 0.016 63.148 63.100 0.053 0.000 0.772 87 P CB 0.507 32.238 31.700 0.052 0.000 0.855 88 L N 1.796 123.053 121.223 0.057 0.000 2.362 88 L HA 0.761 5.101 4.340 0.000 0.000 0.275 88 L C -0.775 176.134 176.870 0.065 0.000 0.998 88 L CA -0.531 54.337 54.840 0.047 0.000 0.820 88 L CB 1.454 43.541 42.059 0.048 0.000 1.270 88 L HN 0.412 nan 8.230 nan 0.000 0.415 89 A N 5.162 128.031 122.820 0.082 0.000 2.386 89 A HA 0.882 5.202 4.320 0.000 0.000 0.308 89 A C -1.497 176.176 177.584 0.147 0.000 1.128 89 A CA -0.645 51.477 52.037 0.140 0.000 0.789 89 A CB 1.556 20.693 19.000 0.229 0.000 1.325 89 A HN 0.654 nan 8.150 nan 0.000 0.437 90 L N 0.612 121.951 121.223 0.192 0.000 2.365 90 L HA 0.669 5.010 4.340 0.000 0.000 0.273 90 L C -1.015 176.062 176.870 0.346 0.000 1.000 90 L CA -0.280 54.674 54.840 0.190 0.000 0.819 90 L CB 1.915 44.044 42.059 0.118 0.000 1.284 90 L HN 0.709 nan 8.230 nan 0.000 0.418 91 F N 1.419 121.458 119.950 0.148 0.000 2.547 91 F HA 0.845 5.372 4.527 0.000 0.000 0.316 91 F C -0.136 175.746 175.800 0.137 0.000 1.121 91 F CA -0.490 57.628 58.000 0.197 0.000 0.911 91 F CB 1.976 41.022 39.000 0.076 0.000 1.179 91 F HN 0.364 nan 8.300 nan 0.000 0.443 92 G N 3.353 111.875 108.800 -0.463 0.000 2.682 92 G HA2 0.431 4.391 3.960 0.000 0.000 0.300 92 G HA3 0.431 4.391 3.960 0.000 0.000 0.300 92 G C -2.445 172.300 174.900 -0.259 0.000 1.391 92 G CA -0.730 44.280 45.100 -0.150 0.000 0.990 92 G HN 0.860 nan 8.290 nan 0.000 0.501 93 H N 1.287 120.381 119.070 0.041 0.000 2.476 93 H HA 0.679 5.235 4.556 0.000 0.000 0.328 93 H C 0.580 175.982 175.328 0.123 0.000 1.073 93 H CA 0.936 57.029 56.048 0.075 0.000 1.229 93 H CB 1.280 31.177 29.762 0.226 0.000 1.432 93 H HN 0.901 nan 8.280 nan 0.000 0.477 97 A N 1.216 124.061 122.820 0.041 0.000 1.902 97 A HA 0.140 4.460 4.320 0.000 0.000 0.217 97 A C 2.242 179.904 177.584 0.131 0.000 1.181 97 A CA 1.807 53.850 52.037 0.011 0.000 0.623 97 A CB -0.365 18.620 19.000 -0.023 0.000 0.818 97 A HN 0.312 nan 8.150 nan 0.000 0.443 98 I N -0.076 120.530 120.570 0.060 0.000 2.353 98 I HA -0.165 4.005 4.170 0.000 0.000 0.248 98 I C 2.352 178.468 176.117 -0.001 0.000 1.119 98 I CA 1.018 62.286 61.300 -0.054 0.000 1.417 98 I CB -1.105 36.639 38.000 -0.427 0.000 1.078 98 I HN 0.310 nan 8.210 nan 0.000 0.421 99 I N 0.572 121.152 120.570 0.016 0.000 2.252 99 I HA -0.168 4.002 4.170 0.000 0.000 0.245 99 I C 2.679 178.861 176.117 0.108 0.000 1.102 99 I CA 1.376 62.712 61.300 0.062 0.000 1.385 99 I CB -0.885 37.175 38.000 0.100 0.000 1.064 99 I HN 0.199 nan 8.210 nan 0.000 0.414 100 G N 0.290 109.167 108.800 0.128 0.000 2.440 100 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 100 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 100 G C 1.652 176.648 174.900 0.161 0.000 1.154 100 G CA 0.957 46.132 45.100 0.126 0.000 0.767 100 G HN 0.387 nan 8.290 nan 0.000 0.552 101 Y N 1.456 121.819 120.300 0.105 0.000 2.145 101 Y HA -0.066 4.484 4.550 0.000 0.000 0.286 101 Y C 2.801 178.779 175.900 0.129 0.000 1.145 101 Y CA 1.987 60.188 58.100 0.168 0.000 1.148 101 Y CB -0.059 38.577 38.460 0.293 0.000 0.981 101 Y HN 0.158 nan 8.280 nan 0.000 0.507 102 E N 0.579 120.804 120.200 0.042 0.000 2.077 102 E HA -0.200 4.150 4.350 0.000 0.000 0.193 102 E C 2.387 178.953 176.600 -0.057 0.000 0.989 102 E CA 1.469 57.845 56.400 -0.041 0.000 0.800 102 E CB -0.636 29.118 29.700 0.091 0.000 0.746 102 E HN 0.552 nan 8.360 nan 0.000 0.452 103 L N 0.548 121.769 121.223 -0.003 0.000 2.012 103 L HA -0.228 4.112 4.340 0.000 0.000 0.210 103 L C 2.583 179.437 176.870 -0.028 0.000 1.073 103 L CA 1.448 56.286 54.840 -0.004 0.000 0.748 103 L CB -0.587 41.489 42.059 0.027 0.000 0.891 103 L HN 0.083 nan 8.230 nan 0.000 0.431 104 A N -0.208 122.592 122.820 -0.034 0.000 1.933 104 A HA -0.177 4.143 4.320 0.000 0.000 0.218 104 A C 2.265 179.798 177.584 -0.086 0.000 1.175 104 A CA 1.454 53.468 52.037 -0.039 0.000 0.628 104 A CB -0.689 18.307 19.000 -0.007 0.000 0.814 104 A HN 0.368 nan 8.150 nan 0.000 0.444 105 L N -0.908 120.207 121.223 -0.179 0.000 2.046 105 L HA -0.115 4.225 4.340 0.000 0.000 0.208 105 L C 1.677 178.493 176.870 -0.091 0.000 1.077 105 L CA 0.853 55.588 54.840 -0.176 0.000 0.747 105 L CB -0.328 41.558 42.059 -0.288 0.000 0.896 105 L HN 0.334 nan 8.230 nan 0.000 0.432 109 E N 0.428 120.618 120.200 -0.016 0.000 2.274 109 E HA 0.049 4.400 4.350 0.000 0.000 0.194 109 E C 1.397 177.988 176.600 -0.016 0.000 0.996 109 E CA 1.024 57.415 56.400 -0.015 0.000 0.840 109 E CB -0.042 29.648 29.700 -0.017 0.000 0.772 109 E HN 0.349 nan 8.360 nan 0.000 0.491 110 A N -0.326 122.484 122.820 -0.018 0.000 2.218 110 A HA 0.241 4.562 4.320 0.000 0.000 0.209 110 A C 1.579 179.151 177.584 -0.020 0.000 1.168 110 A CA 0.837 52.863 52.037 -0.020 0.000 0.804 110 A CB -0.059 18.928 19.000 -0.023 0.000 0.834 110 A HN 0.361 nan 8.150 nan 0.000 0.482 111 G N -1.824 106.966 108.800 -0.016 0.000 2.141 111 G HA2 -0.148 3.812 3.960 0.000 0.000 0.231 111 G HA3 -0.148 3.812 3.960 0.000 0.000 0.231 111 G C -0.218 174.674 174.900 -0.012 0.000 0.984 111 G CA 0.185 45.276 45.100 -0.015 0.000 0.660 111 G HN 0.363 nan 8.290 nan 0.000 0.525 112 L N 1.060 122.279 121.223 -0.007 0.000 2.322 112 L HA 0.638 4.979 4.340 0.000 0.000 0.279 112 L C -1.777 175.097 176.870 0.007 0.000 1.036 112 L CA -2.143 52.699 54.840 0.004 0.000 0.807 112 L CB 1.087 43.153 42.059 0.011 0.000 1.226 112 L HN -0.142 nan 8.230 nan 0.000 0.433 113 P HA 0.124 nan 4.420 nan 0.000 0.266 113 P C -0.697 176.612 177.300 0.016 0.000 1.195 113 P CA -0.341 62.768 63.100 0.015 0.000 0.768 113 P CB 0.483 32.197 31.700 0.024 0.000 0.838 114 A N 5.121 127.947 122.820 0.010 0.000 2.531 114 A HA 0.302 4.622 4.320 0.000 0.000 0.236 114 A C -1.712 175.882 177.584 0.016 0.000 1.062 114 A CA -0.697 51.344 52.037 0.008 0.000 0.760 114 A CB -1.225 17.776 19.000 0.001 0.000 0.995 114 A HN 0.446 nan 8.150 nan 0.000 0.501 115 P HA 0.180 nan 4.420 nan 0.000 0.272 115 P C 0.854 178.168 177.300 0.023 0.000 1.230 115 P CA -0.032 63.086 63.100 0.029 0.000 0.788 115 P CB 0.818 32.537 31.700 0.031 0.000 0.949 116 V N -2.213 117.728 119.914 0.046 0.000 3.506 116 V HA 0.233 4.353 4.120 0.000 0.000 0.263 116 V C 0.526 176.649 176.094 0.049 0.000 1.203 116 V CA 0.800 63.129 62.300 0.047 0.000 1.133 116 V CB -1.480 30.386 31.823 0.073 0.000 0.802 116 V HN 0.666 nan 8.190 nan 0.000 0.459 117 H N -1.015 118.011 119.070 -0.073 0.000 3.094 117 H HA 0.623 5.179 4.556 0.000 0.000 0.335 117 H C -1.847 173.342 175.328 -0.232 0.000 1.254 117 H CA -0.628 55.293 56.048 -0.212 0.000 1.240 117 H CB 1.980 31.555 29.762 -0.311 0.000 1.936 117 H HN 0.241 nan 8.280 nan 0.000 0.536 118 L N 4.353 125.462 121.223 -0.191 0.000 2.349 118 L HA 0.528 4.868 4.340 0.000 0.000 0.278 118 L C -1.857 174.872 176.870 -0.236 0.000 0.996 118 L CA -0.275 54.495 54.840 -0.117 0.000 0.825 118 L CB 0.546 42.565 42.059 -0.067 0.000 1.243 118 L HN 0.466 nan 8.230 nan 0.000 0.412 119 F N 4.733 124.745 119.950 0.104 0.000 2.388 119 F HA 0.718 5.246 4.527 0.000 0.000 0.358 119 F C 0.555 176.212 175.800 -0.238 0.000 1.122 119 F CA -0.439 57.596 58.000 0.058 0.000 1.056 119 F CB 1.672 40.920 39.000 0.413 0.000 1.155 119 F HN 0.634 nan 8.300 nan 0.000 0.461 120 A N 2.710 125.370 122.820 -0.267 0.000 2.267 120 A HA 0.616 4.936 4.320 0.000 0.000 0.315 120 A C -0.312 177.123 177.584 -0.249 0.000 1.297 120 A CA -0.505 51.209 52.037 -0.538 0.000 0.865 120 A CB 0.914 19.041 19.000 -1.455 0.000 1.165 120 A HN 0.575 nan 8.150 nan 0.000 0.513 121 S N 1.917 117.552 115.700 -0.109 0.000 2.501 121 S HA 0.590 5.060 4.470 0.000 0.000 0.301 121 S C 0.911 175.615 174.600 0.173 0.000 1.096 121 S CA 0.534 58.890 58.200 0.259 0.000 1.063 121 S CB 0.882 64.296 63.200 0.357 0.000 1.042 121 S HN 2.429 nan 8.310 nan 0.000 0.494 122 G N 2.800 111.800 108.800 0.334 0.000 2.305 122 G HA2 -0.225 3.736 3.960 0.000 0.000 0.287 122 G HA3 -0.225 3.736 3.960 0.000 0.000 0.287 122 G C -0.145 174.769 174.900 0.023 0.000 1.036 122 G CA 0.881 46.049 45.100 0.113 0.000 0.887 122 G HN 0.854 nan 8.290 nan 0.000 0.505 123 R N -0.586 119.985 120.500 0.118 0.000 2.535 123 R HA 0.523 4.863 4.340 0.000 0.000 0.274 123 R C 0.562 177.041 176.300 0.300 0.000 1.090 123 R CA -0.826 55.371 56.100 0.163 0.000 0.930 123 R CB 0.878 31.279 30.300 0.168 0.000 1.223 123 R HN 0.511 nan 8.270 nan 0.000 0.441 124 R N 3.063 123.635 120.500 0.122 0.000 2.784 124 R HA 0.530 4.870 4.340 0.000 0.000 0.266 124 R C -0.327 175.822 176.300 -0.251 0.000 1.044 124 R CA 0.091 56.198 56.100 0.011 0.000 1.151 124 R CB 0.387 30.639 30.300 -0.079 0.000 1.037 124 R HN 0.581 nan 8.270 nan 0.000 0.478 125 A N 3.060 125.479 122.820 -0.668 0.000 2.555 125 A HA 0.123 4.443 4.320 0.000 0.000 0.233 125 A C -1.498 175.367 177.584 -1.199 0.000 1.060 125 A CA -1.149 49.927 52.037 -1.601 0.000 0.759 125 A CB -0.164 18.213 19.000 -1.038 0.000 0.995 125 A HN 0.727 nan 8.150 nan 0.000 0.506 126 P HA -0.161 nan 4.420 nan 0.000 0.218 126 P C 1.463 178.325 177.300 -0.731 0.000 1.148 126 P CA 1.952 64.492 63.100 -0.933 0.000 0.822 126 P CB 0.049 31.043 31.700 -1.176 0.000 0.784 127 S N -2.319 112.854 115.700 -0.877 0.000 2.561 127 S HA 0.052 4.522 4.470 0.000 0.000 0.225 127 S C 0.978 175.367 174.600 -0.353 0.000 0.977 127 S CA 0.133 57.806 58.200 -0.877 0.000 0.926 127 S CB -0.505 62.448 63.200 -0.411 0.000 0.769 127 S HN -0.083 nan 8.310 nan 0.000 0.533 128 R N 1.793 122.120 120.500 -0.287 0.000 2.202 128 R HA 0.345 4.685 4.340 0.000 0.000 0.334 128 R C -1.013 175.256 176.300 -0.052 0.000 1.036 128 R CA -0.672 55.346 56.100 -0.136 0.000 0.878 128 R CB 0.041 30.247 30.300 -0.158 0.000 1.067 128 R HN 0.505 nan 8.270 nan 0.000 0.457 129 Y N 3.213 123.458 120.300 -0.091 0.000 2.310 129 Y HA 0.381 4.932 4.550 0.000 0.000 0.326 129 Y C -0.298 175.575 175.900 -0.044 0.000 1.151 129 Y CA -0.360 57.706 58.100 -0.056 0.000 1.195 129 Y CB 0.975 39.413 38.460 -0.037 0.000 1.210 129 Y HN 0.300 nan 8.280 nan 0.000 0.483 130 R N 4.339 124.333 120.500 -0.845 0.000 2.686 130 R HA 0.191 4.531 4.340 0.000 0.000 0.283 130 R C -1.047 174.632 176.300 -1.035 0.000 0.978 130 R CA -0.951 54.722 56.100 -0.713 0.000 0.897 130 R CB 1.756 31.860 30.300 -0.327 0.000 1.192 130 R HN 0.827 nan 8.270 nan 0.000 0.457 131 D N 0.749 120.798 120.400 -0.585 0.000 2.380 131 D HA 0.011 4.651 4.640 0.000 0.000 0.254 131 D C -0.503 175.705 176.300 -0.153 0.000 1.288 131 D CA 0.054 53.906 54.000 -0.248 0.000 1.008 131 D CB 0.736 41.542 40.800 0.011 0.000 1.099 131 D HN 0.261 nan 8.370 nan 0.000 0.537 132 D N 0.833 121.204 120.400 -0.049 0.000 2.548 132 D HA -0.078 4.562 4.640 0.000 0.000 0.231 132 D C 0.179 176.476 176.300 -0.005 0.000 1.142 132 D CA 0.406 54.404 54.000 -0.004 0.000 0.866 132 D CB 0.210 41.027 40.800 0.028 0.000 1.190 132 D HN 0.229 nan 8.370 nan 0.000 0.469 133 D N 0.962 121.377 120.400 0.025 0.000 2.533 133 D HA -0.085 4.555 4.640 0.000 0.000 0.236 133 D C 1.513 177.818 176.300 0.008 0.000 1.137 133 D CA -0.195 53.815 54.000 0.018 0.000 0.867 133 D CB 1.073 41.905 40.800 0.053 0.000 1.170 133 D HN 0.186 nan 8.370 nan 0.000 0.474 134 V N 3.007 122.920 119.914 -0.000 0.000 2.568 134 V HA -0.205 3.915 4.120 0.000 0.000 0.253 134 V C 1.988 178.082 176.094 0.001 0.000 1.072 134 V CA 1.319 63.620 62.300 0.002 0.000 1.084 134 V CB -0.566 31.257 31.823 0.001 0.000 0.676 134 V HN 0.464 nan 8.190 nan 0.000 0.469 135 R N 1.225 121.725 120.500 -0.001 0.000 2.299 135 R HA 0.389 4.730 4.340 0.000 0.000 0.197 135 R C 1.333 177.625 176.300 -0.013 0.000 0.971 135 R CA 0.547 56.644 56.100 -0.006 0.000 1.030 135 R CB -0.305 29.991 30.300 -0.007 0.000 0.932 135 R HN 0.783 nan 8.270 nan 0.000 0.477 136 G N 0.556 109.351 108.800 -0.009 0.000 2.750 136 G HA2 -0.166 3.794 3.960 0.000 0.000 0.228 136 G HA3 -0.166 3.794 3.960 0.000 0.000 0.228 136 G C -0.445 174.419 174.900 -0.060 0.000 1.367 136 G CA -0.348 44.740 45.100 -0.021 0.000 0.871 136 G HN 0.382 nan 8.290 nan 0.000 0.560 137 A N -0.528 122.220 122.820 -0.121 0.000 3.410 137 A HA 0.793 5.113 4.320 0.000 0.000 0.276 137 A C 0.490 177.931 177.584 -0.239 0.000 0.995 137 A CA 1.158 53.025 52.037 -0.285 0.000 0.934 137 A CB -0.131 18.493 19.000 -0.627 0.000 1.191 137 A HN 2.410 nan 8.150 nan 0.000 0.511 138 S N -0.123 115.494 115.700 -0.138 0.000 2.579 138 S HA 0.177 4.647 4.470 0.000 0.000 0.275 138 S C 0.499 175.039 174.600 -0.099 0.000 1.345 138 S CA 0.133 58.276 58.200 -0.095 0.000 1.031 138 S CB 0.740 63.907 63.200 -0.056 0.000 0.892 138 S HN 0.395 nan 8.310 nan 0.000 0.529 139 D N 1.800 122.158 120.400 -0.071 0.000 2.149 139 D HA -0.133 4.508 4.640 0.000 0.000 0.194 139 D C 1.770 178.048 176.300 -0.037 0.000 1.001 139 D CA 1.921 55.890 54.000 -0.051 0.000 0.849 139 D CB -0.389 40.393 40.800 -0.030 0.000 0.939 139 D HN 0.777 nan 8.370 nan 0.000 0.449 140 E N 0.191 120.372 120.200 -0.031 0.000 2.051 140 E HA -0.142 4.209 4.350 0.000 0.000 0.192 140 E C 2.075 178.665 176.600 -0.016 0.000 0.991 140 E CA 0.828 57.216 56.400 -0.020 0.000 0.799 140 E CB -0.111 29.578 29.700 -0.017 0.000 0.748 140 E HN 0.199 nan 8.360 nan 0.000 0.449 141 R N 0.453 120.938 120.500 -0.024 0.000 2.073 141 R HA -0.093 4.247 4.340 0.000 0.000 0.234 141 R C 2.217 178.520 176.300 0.005 0.000 1.134 141 R CA 1.192 57.286 56.100 -0.011 0.000 0.952 141 R CB -0.316 29.970 30.300 -0.024 0.000 0.850 141 R HN 0.175 nan 8.270 nan 0.000 0.433 142 L N 0.318 121.529 121.223 -0.020 0.000 2.017 142 L HA -0.171 4.169 4.340 0.000 0.000 0.208 142 L C 2.498 179.391 176.870 0.038 0.000 1.073 142 L CA 1.123 55.972 54.840 0.015 0.000 0.745 142 L CB -0.485 41.552 42.059 -0.037 0.000 0.894 142 L HN 0.115 nan 8.230 nan 0.000 0.432 143 V N 0.180 120.100 119.914 0.010 0.000 2.343 143 V HA -0.264 3.856 4.120 0.000 0.000 0.247 143 V C 2.788 178.880 176.094 -0.002 0.000 1.051 143 V CA 1.733 64.036 62.300 0.005 0.000 1.036 143 V CB -0.871 30.950 31.823 -0.004 0.000 0.654 143 V HN 0.474 nan 8.190 nan 0.000 0.451 144 A N -0.372 122.449 122.820 0.003 0.000 1.940 144 A HA -0.264 4.056 4.320 0.000 0.000 0.219 144 A C 2.172 179.758 177.584 0.003 0.000 1.176 144 A CA 1.985 54.023 52.037 0.002 0.000 0.631 144 A CB -0.463 18.542 19.000 0.009 0.000 0.814 144 A HN 0.629 nan 8.150 nan 0.000 0.446 145 E N -0.298 119.923 120.200 0.035 0.000 2.077 145 E HA -0.131 4.219 4.350 0.000 0.000 0.193 145 E C 1.930 178.442 176.600 -0.147 0.000 0.989 145 E CA 1.170 57.603 56.400 0.055 0.000 0.800 145 E CB -0.250 29.612 29.700 0.269 0.000 0.746 145 E HN 0.652 nan 8.360 nan 0.000 0.452 146 L N 0.387 121.531 121.223 -0.132 0.000 2.072 146 L HA -0.119 4.222 4.340 0.000 0.000 0.205 146 L C 2.713 179.497 176.870 -0.143 0.000 1.079 146 L CA 0.906 55.627 54.840 -0.199 0.000 0.752 146 L CB -0.373 41.644 42.059 -0.071 0.000 0.906 146 L HN 0.059 nan 8.230 nan 0.000 0.436 147 R N 1.101 121.552 120.500 -0.082 0.000 2.091 147 R HA -0.244 4.096 4.340 0.000 0.000 0.238 147 R C 2.338 178.595 176.300 -0.072 0.000 1.136 147 R CA 1.899 57.962 56.100 -0.062 0.000 0.959 147 R CB -0.150 30.127 30.300 -0.038 0.000 0.856 147 R HN 0.187 nan 8.270 nan 0.000 0.437 148 K N 0.544 120.899 120.400 -0.075 0.000 2.152 148 K HA -0.115 4.206 4.320 0.000 0.000 0.206 148 K C 1.985 178.530 176.600 -0.091 0.000 1.048 148 K CA 1.282 57.530 56.287 -0.065 0.000 0.933 148 K CB -0.068 32.410 32.500 -0.036 0.000 0.721 148 K HN 0.270 nan 8.250 nan 0.000 0.447 149 L N 0.121 121.252 121.223 -0.154 0.000 2.275 149 L HA -0.006 4.334 4.340 0.000 0.000 0.215 149 L C 1.381 178.195 176.870 -0.094 0.000 1.119 149 L CA 0.536 55.285 54.840 -0.151 0.000 0.790 149 L CB -1.053 40.861 42.059 -0.241 0.000 0.919 149 L HN 0.542 nan 8.230 nan 0.000 0.443 150 G N -0.476 108.274 108.800 -0.084 0.000 2.645 150 G HA2 0.030 3.990 3.960 0.000 0.000 0.246 150 G HA3 0.030 3.990 3.960 0.000 0.000 0.246 150 G C 0.415 175.273 174.900 -0.070 0.000 1.322 150 G CA -0.266 44.792 45.100 -0.071 0.000 0.898 150 G HN 0.883 nan 8.290 nan 0.000 0.573 151 G N -2.465 106.287 108.800 -0.079 0.000 2.645 151 G HA2 0.093 4.053 3.960 0.000 0.000 0.239 151 G HA3 0.093 4.053 3.960 0.000 0.000 0.239 151 G C 1.287 176.139 174.900 -0.080 0.000 1.331 151 G CA 1.109 46.154 45.100 -0.092 0.000 0.890 151 G HN 2.087 nan 8.290 nan 0.000 0.572 152 S N 0.153 115.801 115.700 -0.087 0.000 2.383 152 S HA -0.060 4.410 4.470 0.000 0.000 0.227 152 S C 1.843 176.415 174.600 -0.046 0.000 1.026 152 S CA 1.863 60.018 58.200 -0.076 0.000 0.981 152 S CB -0.304 62.842 63.200 -0.091 0.000 0.818 152 S HN 0.609 nan 8.310 nan 0.000 0.472 153 D N 1.806 122.190 120.400 -0.027 0.000 2.117 153 D HA 0.016 4.656 4.640 0.000 0.000 0.198 153 D C 2.163 178.446 176.300 -0.028 0.000 0.982 153 D CA 1.176 55.165 54.000 -0.018 0.000 0.828 153 D CB -0.408 40.393 40.800 0.002 0.000 0.967 153 D HN 0.386 nan 8.370 nan 0.000 0.464 154 A N 1.387 124.184 122.820 -0.039 0.000 1.902 154 A HA 0.110 4.431 4.320 0.000 0.000 0.217 154 A C 1.601 179.162 177.584 -0.040 0.000 1.181 154 A CA 1.326 53.337 52.037 -0.043 0.000 0.623 154 A CB -0.637 18.331 19.000 -0.053 0.000 0.818 154 A HN 0.267 nan 8.150 nan 0.000 0.443 158 A N -0.379 122.427 122.820 -0.023 0.000 2.015 158 A HA -0.127 4.193 4.320 0.000 0.000 0.219 158 A C 0.921 178.494 177.584 -0.018 0.000 1.163 158 A CA 1.379 53.404 52.037 -0.021 0.000 0.646 158 A CB -0.311 18.675 19.000 -0.024 0.000 0.806 158 A HN 0.350 nan 8.150 nan 0.000 0.448 159 D N -0.195 120.194 120.400 -0.018 0.000 2.325 159 D HA 0.172 4.812 4.640 0.000 0.000 0.251 159 D C -1.500 174.792 176.300 -0.013 0.000 1.196 159 D CA -2.091 51.899 54.000 -0.015 0.000 0.866 159 D CB 1.264 42.054 40.800 -0.016 0.000 1.101 159 D HN 0.091 nan 8.370 nan 0.000 0.476 160 P HA -0.132 nan 4.420 nan 0.000 0.218 160 P C 0.850 178.147 177.300 -0.005 0.000 1.149 160 P CA 0.997 64.093 63.100 -0.007 0.000 0.817 160 P CB 0.528 32.225 31.700 -0.005 0.000 0.785 161 E N -0.252 119.946 120.200 -0.004 0.000 2.106 161 E HA -0.068 4.282 4.350 0.000 0.000 0.192 161 E C 2.211 178.805 176.600 -0.009 0.000 0.984 161 E CA 0.765 57.164 56.400 -0.001 0.000 0.806 161 E CB -0.424 29.279 29.700 0.006 0.000 0.750 161 E HN 0.263 nan 8.360 nan 0.000 0.458 162 L N 0.459 121.671 121.223 -0.018 0.000 2.109 162 L HA -0.136 4.204 4.340 0.000 0.000 0.207 162 L C 2.514 179.368 176.870 -0.026 0.000 1.086 162 L CA 0.258 55.079 54.840 -0.032 0.000 0.760 162 L CB -0.335 41.703 42.059 -0.035 0.000 0.910 162 L HN 0.175 nan 8.230 nan 0.000 0.437 163 L N 0.689 121.901 121.223 -0.017 0.000 2.012 163 L HA -0.068 4.272 4.340 0.000 0.000 0.210 163 L C 1.819 178.684 176.870 -0.008 0.000 1.073 163 L CA 1.412 56.244 54.840 -0.012 0.000 0.748 163 L CB -0.643 41.410 42.059 -0.010 0.000 0.891 163 L HN 0.153 nan 8.230 nan 0.000 0.431 167 L N 1.178 122.406 121.223 0.008 0.000 2.013 167 L HA -0.095 4.245 4.340 0.000 0.000 0.212 167 L C -0.425 176.458 176.870 0.021 0.000 1.073 167 L CA 2.871 57.719 54.840 0.013 0.000 0.753 167 L CB -1.130 40.933 42.059 0.006 0.000 0.890 167 L HN 0.370 nan 8.230 nan 0.000 0.432 168 P HA -0.184 nan 4.420 nan 0.000 0.216 168 P C 1.300 178.622 177.300 0.037 0.000 1.150 168 P CA 1.767 64.883 63.100 0.028 0.000 0.837 168 P CB -0.038 31.677 31.700 0.024 0.000 0.786 169 A N -0.765 122.075 122.820 0.033 0.000 1.898 169 A HA -0.157 4.163 4.320 0.000 0.000 0.216 169 A C 2.189 179.811 177.584 0.062 0.000 1.181 169 A CA 1.306 53.368 52.037 0.042 0.000 0.620 169 A CB -1.552 17.467 19.000 0.032 0.000 0.819 169 A HN 0.107 nan 8.150 nan 0.000 0.442 170 I N -0.786 119.823 120.570 0.065 0.000 2.179 170 I HA -0.285 3.886 4.170 0.000 0.000 0.242 170 I C 2.786 178.973 176.117 0.116 0.000 1.088 170 I CA 1.409 62.766 61.300 0.094 0.000 1.357 170 I CB -0.378 37.666 38.000 0.075 0.000 1.051 170 I HN 0.291 nan 8.210 nan 0.000 0.409 171 R N 0.049 120.600 120.500 0.085 0.000 2.081 171 R HA -0.159 4.181 4.340 0.000 0.000 0.235 171 R C 2.560 178.937 176.300 0.129 0.000 1.131 171 R CA 1.671 57.832 56.100 0.101 0.000 0.960 171 R CB -0.553 29.781 30.300 0.057 0.000 0.856 171 R HN 0.289 nan 8.270 nan 0.000 0.436 172 S N 0.859 116.612 115.700 0.089 0.000 2.359 172 S HA -0.176 4.295 4.470 0.000 0.000 0.224 172 S C 1.364 176.006 174.600 0.071 0.000 1.035 172 S CA 1.721 59.964 58.200 0.072 0.000 1.018 172 S CB -0.224 63.007 63.200 0.051 0.000 0.876 172 S HN 0.212 nan 8.310 nan 0.000 0.448 173 D N -0.297 120.148 120.400 0.074 0.000 2.092 173 D HA -0.106 4.534 4.640 0.000 0.000 0.193 173 D C 1.637 177.981 176.300 0.073 0.000 0.994 173 D CA 1.370 55.400 54.000 0.051 0.000 0.828 173 D CB -0.664 40.179 40.800 0.072 0.000 0.963 173 D HN 0.575 nan 8.370 nan 0.000 0.450 174 Y N 1.527 121.844 120.300 0.029 0.000 2.165 174 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 174 Y C 2.361 178.274 175.900 0.021 0.000 1.155 174 Y CA 1.742 59.858 58.100 0.027 0.000 1.164 174 Y CB 0.043 38.520 38.460 0.028 0.000 0.978 174 Y HN -0.131 nan 8.280 nan 0.000 0.513 175 R N -0.428 120.145 120.500 0.120 0.000 2.092 175 R HA -0.108 4.232 4.340 0.000 0.000 0.231 175 R C 2.545 178.842 176.300 -0.006 0.000 1.119 175 R CA 0.953 57.087 56.100 0.056 0.000 0.970 175 R CB -0.613 29.747 30.300 0.099 0.000 0.864 175 R HN 0.414 nan 8.270 nan 0.000 0.440 176 A N 0.626 123.449 122.820 0.004 0.000 1.892 176 A HA -0.177 4.144 4.320 0.000 0.000 0.218 176 A C 2.282 179.866 177.584 -0.001 0.000 1.188 176 A CA 1.827 53.869 52.037 0.009 0.000 0.631 176 A CB -0.795 18.203 19.000 -0.004 0.000 0.822 176 A HN 0.232 nan 8.150 nan 0.000 0.447 177 V N -0.332 119.534 119.914 -0.080 0.000 2.453 177 V HA -0.103 4.017 4.120 0.000 0.000 0.247 177 V C 2.191 178.224 176.094 -0.101 0.000 1.048 177 V CA 2.279 64.515 62.300 -0.107 0.000 1.049 177 V CB -0.484 31.239 31.823 -0.167 0.000 0.672 177 V HN 0.544 nan 8.190 nan 0.000 0.457 178 E N 0.242 120.311 120.200 -0.218 0.000 2.285 178 E HA -0.065 4.285 4.350 0.000 0.000 0.194 178 E C 2.183 178.755 176.600 -0.046 0.000 0.997 178 E CA 1.391 57.676 56.400 -0.192 0.000 0.845 178 E CB -0.277 29.220 29.700 -0.337 0.000 0.782 178 E HN 0.860 nan 8.360 nan 0.000 0.491 179 T N -2.248 112.307 114.554 0.002 0.000 3.081 179 T HA -0.037 4.313 4.350 0.000 0.000 0.250 179 T C 0.852 175.597 174.700 0.074 0.000 1.100 179 T CA -0.427 61.698 62.100 0.041 0.000 1.038 179 T CB -0.525 68.367 68.868 0.039 0.000 0.962 179 T HN 0.045 nan 8.240 nan 0.000 0.516 180 Y N 3.373 123.663 120.300 -0.016 0.000 2.712 180 Y HA 0.380 4.930 4.550 0.000 0.000 0.333 180 Y C -0.048 175.876 175.900 0.040 0.000 1.225 180 Y CA -0.635 57.471 58.100 0.010 0.000 1.499 180 Y CB 0.397 38.857 38.460 -0.000 0.000 1.288 180 Y HN -0.025 nan 8.280 nan 0.000 0.575 181 R N 5.861 125.924 120.500 -0.728 0.000 2.575 181 R HA 0.151 4.492 4.340 0.000 0.000 0.293 181 R C -0.582 175.220 176.300 -0.831 0.000 0.983 181 R CA -0.855 54.879 56.100 -0.611 0.000 0.887 181 R CB 0.984 31.149 30.300 -0.224 0.000 1.184 181 R HN 0.912 nan 8.270 nan 0.000 0.445 182 H N 0.417 119.075 119.070 -0.687 0.000 2.679 182 H HA 0.164 4.720 4.556 0.000 0.000 0.369 182 H C -0.729 174.542 175.328 -0.094 0.000 1.178 182 H CA -0.228 55.664 56.048 -0.258 0.000 1.419 182 H CB 0.972 30.750 29.762 0.026 0.000 1.458 182 H HN 0.396 nan 8.280 nan 0.000 0.605 183 E N 3.246 123.295 120.200 -0.250 0.000 2.070 183 E HA 0.266 4.616 4.350 0.000 0.000 0.282 183 E C -2.463 173.895 176.600 -0.404 0.000 1.104 183 E CA -2.211 54.015 56.400 -0.290 0.000 0.876 183 E CB 0.322 29.972 29.700 -0.084 0.000 1.055 183 E HN 0.458 nan 8.360 nan 0.000 0.401 184 P HA 0.104 nan 4.420 nan 0.000 0.264 184 P C 0.538 177.799 177.300 -0.065 0.000 1.183 184 P CA 1.022 63.952 63.100 -0.283 0.000 0.763 184 P CB 0.881 32.468 31.700 -0.188 0.000 0.807 185 G N 1.793 110.608 108.800 0.025 0.000 2.217 185 G HA2 -0.205 3.756 3.960 0.000 0.000 0.246 185 G HA3 -0.205 3.756 3.960 0.000 0.000 0.246 185 G C 0.244 175.158 174.900 0.023 0.000 0.990 185 G CA -0.476 44.626 45.100 0.002 0.000 0.627 185 G HN 0.512 nan 8.290 nan 0.000 0.522 186 R N 0.525 121.075 120.500 0.084 0.000 2.490 186 R HA 0.677 5.017 4.340 0.000 0.000 0.278 186 R C 0.378 176.782 176.300 0.173 0.000 1.069 186 R CA -0.096 56.071 56.100 0.112 0.000 1.080 186 R CB 0.716 31.093 30.300 0.127 0.000 1.030 186 R HN 0.432 nan 8.270 nan 0.000 0.491 187 R N 0.544 121.118 120.500 0.124 0.000 2.604 187 R HA 0.254 4.594 4.340 0.000 0.000 0.281 187 R C -0.086 176.282 176.300 0.112 0.000 1.020 187 R CA -0.812 55.383 56.100 0.159 0.000 0.899 187 R CB 2.170 32.518 30.300 0.080 0.000 1.205 187 R HN 0.510 nan 8.270 nan 0.000 0.450 188 V N -0.792 119.217 119.914 0.157 0.000 3.319 188 V HA 0.176 4.296 4.120 0.000 0.000 0.303 188 V C 0.206 176.331 176.094 0.052 0.000 1.094 188 V CA 0.157 62.501 62.300 0.074 0.000 1.106 188 V CB 0.926 32.807 31.823 0.097 0.000 1.099 188 V HN 0.760 nan 8.190 nan 0.000 0.476 189 D N -0.196 120.214 120.400 0.016 0.000 2.392 189 D HA 0.143 4.783 4.640 0.000 0.000 0.206 189 D C 0.873 177.158 176.300 -0.024 0.000 1.046 189 D CA 0.822 54.822 54.000 0.000 0.000 0.865 189 D CB 0.539 41.337 40.800 -0.005 0.000 0.969 189 D HN 0.926 nan 8.370 nan 0.000 0.509 190 C N 1.180 120.456 119.300 -0.040 0.000 2.500 190 C HA 0.570 5.030 4.460 0.000 0.000 0.367 190 C C -2.380 172.503 174.990 -0.179 0.000 1.283 190 C CA -1.917 57.040 59.018 -0.101 0.000 2.456 190 C CB 0.924 28.603 27.740 -0.100 0.000 2.457 190 C HN -0.067 nan 8.230 nan 0.000 0.632 191 P HA 0.271 nan 4.420 nan 0.000 0.267 191 P C -0.736 176.201 177.300 -0.604 0.000 1.200 191 P CA 0.123 62.937 63.100 -0.477 0.000 0.772 191 P CB 0.320 31.599 31.700 -0.702 0.000 0.855 192 V N 3.370 123.064 119.914 -0.366 0.000 2.444 192 V HA 0.326 4.446 4.120 0.000 0.000 0.294 192 V C 0.049 175.995 176.094 -0.246 0.000 1.022 192 V CA -0.214 61.916 62.300 -0.285 0.000 0.850 192 V CB 1.803 33.576 31.823 -0.084 0.000 0.992 192 V HN 0.459 nan 8.190 nan 0.000 0.426 193 T N 4.647 119.055 114.554 -0.244 0.000 2.770 193 T HA 0.532 4.882 4.350 0.000 0.000 0.283 193 T C -0.293 174.177 174.700 -0.384 0.000 0.988 193 T CA -0.319 61.655 62.100 -0.210 0.000 0.957 193 T CB 1.456 70.315 68.868 -0.016 0.000 0.930 193 T HN 0.338 nan 8.240 nan 0.000 0.443 194 V N 4.798 124.453 119.914 -0.431 0.000 2.394 194 V HA 0.531 4.651 4.120 0.000 0.000 0.282 194 V C -0.738 175.107 176.094 -0.415 0.000 1.031 194 V CA -0.776 61.269 62.300 -0.425 0.000 0.881 194 V CB 0.599 32.245 31.823 -0.296 0.000 0.982 194 V HN 0.742 nan 8.190 nan 0.000 0.451 195 F N 2.472 122.456 119.950 0.056 0.000 2.458 195 F HA 0.701 5.228 4.527 0.000 0.000 0.336 195 F C 0.409 176.230 175.800 0.035 0.000 1.114 195 F CA -0.381 57.705 58.000 0.143 0.000 0.987 195 F CB 2.164 41.419 39.000 0.424 0.000 1.130 195 F HN 0.442 nan 8.300 nan 0.000 0.458 196 T N 1.468 115.933 114.554 -0.149 0.000 2.916 196 T HA 0.663 5.013 4.350 0.000 0.000 0.305 196 T C -0.235 173.862 174.700 -1.005 0.000 1.119 196 T CA -0.613 61.196 62.100 -0.485 0.000 1.008 196 T CB 1.270 70.049 68.868 -0.149 0.000 1.129 196 T HN 0.859 nan 8.240 nan 0.000 0.480 197 G N 1.521 109.676 108.800 -1.074 0.000 2.503 197 G HA2 0.354 4.314 3.960 0.000 0.000 0.257 197 G HA3 0.354 4.314 3.960 0.000 0.000 0.257 197 G C 0.796 175.513 174.900 -0.306 0.000 1.214 197 G CA -0.239 44.489 45.100 -0.620 0.000 0.839 197 G HN 0.835 nan 8.290 nan 0.000 0.559 198 D N -0.899 119.318 120.400 -0.305 0.000 2.317 198 D HA -0.069 4.571 4.640 0.000 0.000 0.211 198 D C 0.879 176.919 176.300 -0.433 0.000 0.966 198 D CA 1.000 54.765 54.000 -0.392 0.000 0.876 198 D CB -0.187 40.318 40.800 -0.493 0.000 0.927 198 D HN 0.596 nan 8.370 nan 0.000 0.519 199 H N -0.639 118.437 119.070 0.009 0.000 2.492 199 H HA 0.228 4.785 4.556 0.000 0.000 0.264 199 H C -0.742 174.618 175.328 0.053 0.000 1.150 199 H CA -0.715 55.352 56.048 0.032 0.000 0.962 199 H CB 0.385 30.173 29.762 0.045 0.000 1.766 199 H HN -0.056 nan 8.280 nan 0.000 0.589 200 D N 2.451 122.920 120.400 0.116 0.000 2.339 200 D HA 0.037 4.677 4.640 0.000 0.000 0.241 200 D C -1.427 174.920 176.300 0.078 0.000 1.183 200 D CA -2.433 51.644 54.000 0.128 0.000 0.859 200 D CB 1.531 42.423 40.800 0.153 0.000 1.067 200 D HN 0.167 nan 8.370 nan 0.000 0.484 201 P HA -0.033 nan 4.420 nan 0.000 0.230 201 P C 0.743 178.045 177.300 0.003 0.000 1.158 201 P CA 0.386 63.506 63.100 0.033 0.000 0.769 201 P CB 0.468 32.184 31.700 0.026 0.000 0.807 202 R N -0.439 120.054 120.500 -0.012 0.000 2.362 202 R HA 0.261 4.601 4.340 0.000 0.000 0.227 202 R C -0.071 176.219 176.300 -0.016 0.000 0.905 202 R CA -0.023 56.054 56.100 -0.037 0.000 1.067 202 R CB 0.646 30.894 30.300 -0.088 0.000 1.078 202 R HN 0.097 nan 8.270 nan 0.000 0.516 203 V N 1.673 121.595 119.914 0.013 0.000 2.462 203 V HA 0.181 4.301 4.120 0.000 0.000 0.288 203 V C 0.211 176.311 176.094 0.011 0.000 1.020 203 V CA -0.990 61.323 62.300 0.022 0.000 0.857 203 V CB 1.637 33.494 31.823 0.057 0.000 1.013 203 V HN 0.171 nan 8.190 nan 0.000 0.431 204 S N 3.518 119.220 115.700 0.003 0.000 2.632 204 S HA 0.447 4.917 4.470 0.000 0.000 0.267 204 S C 1.179 175.779 174.600 -0.001 0.000 1.276 204 S CA -0.438 57.761 58.200 -0.001 0.000 0.998 204 S CB 1.819 65.018 63.200 -0.002 0.000 0.953 204 S HN 0.309 nan 8.310 nan 0.000 0.547 205 V N 2.322 122.230 119.914 -0.009 0.000 2.343 205 V HA -0.077 4.043 4.120 0.000 0.000 0.247 205 V C 2.769 178.867 176.094 0.007 0.000 1.051 205 V CA 2.375 64.671 62.300 -0.008 0.000 1.036 205 V CB -1.804 30.009 31.823 -0.018 0.000 0.654 205 V HN 1.070 nan 8.190 nan 0.000 0.451 206 G N -0.568 108.234 108.800 0.003 0.000 2.446 206 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 206 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 206 G C 1.474 176.377 174.900 0.005 0.000 1.168 206 G CA 0.986 46.088 45.100 0.004 0.000 0.771 206 G HN 0.571 nan 8.290 nan 0.000 0.551 207 E N 0.314 120.514 120.200 -0.000 0.000 2.150 207 E HA 0.037 4.387 4.350 0.000 0.000 0.193 207 E C 2.858 179.476 176.600 0.031 0.000 0.985 207 E CA 0.657 57.047 56.400 -0.017 0.000 0.814 207 E CB -0.107 29.577 29.700 -0.027 0.000 0.752 207 E HN 0.438 nan 8.360 nan 0.000 0.466 208 A N 1.335 124.210 122.820 0.092 0.000 1.872 208 A HA -0.146 4.174 4.320 0.000 0.000 0.214 208 A C 2.075 179.794 177.584 0.225 0.000 1.187 208 A CA 1.176 53.339 52.037 0.210 0.000 0.614 208 A CB -0.367 18.697 19.000 0.106 0.000 0.826 208 A HN 0.068 nan 8.150 nan 0.000 0.442 209 R N -0.061 120.502 120.500 0.106 0.000 2.127 209 R HA -0.150 4.191 4.340 0.000 0.000 0.238 209 R C 2.039 178.402 176.300 0.106 0.000 1.134 209 R CA 1.398 57.550 56.100 0.087 0.000 0.975 209 R CB -0.403 29.921 30.300 0.040 0.000 0.865 209 R HN 0.426 nan 8.270 nan 0.000 0.447 210 A N -0.269 122.591 122.820 0.066 0.000 2.186 210 A HA -0.159 4.161 4.320 0.000 0.000 0.219 210 A C 1.388 179.003 177.584 0.052 0.000 1.159 210 A CA 0.863 52.910 52.037 0.016 0.000 0.680 210 A CB -0.888 18.076 19.000 -0.060 0.000 0.787 210 A HN 0.592 nan 8.150 nan 0.000 0.467 211 W N 1.072 122.376 121.300 0.007 0.000 2.424 211 W HA -0.185 4.475 4.660 0.000 0.000 0.264 211 W C 2.261 178.818 176.519 0.064 0.000 1.229 211 W CA 1.295 58.648 57.345 0.014 0.000 1.208 211 W CB 0.011 29.433 29.460 -0.064 0.000 1.127 211 W HN 0.720 nan 8.180 nan 0.000 0.588 212 E N 0.512 120.842 120.200 0.216 0.000 2.204 212 E HA -0.231 4.120 4.350 0.000 0.000 0.195 212 E C 1.137 177.780 176.600 0.072 0.000 0.990 212 E CA 1.460 57.932 56.400 0.120 0.000 0.821 212 E CB -0.657 29.083 29.700 0.066 0.000 0.750 212 E HN 0.417 nan 8.360 nan 0.000 0.477 213 E N 0.092 120.312 120.200 0.034 0.000 2.511 213 E HA -0.055 4.296 4.350 0.000 0.000 0.196 213 E C 0.860 177.295 176.600 -0.274 0.000 1.066 213 E CA 0.375 56.700 56.400 -0.125 0.000 0.871 213 E CB 0.040 29.616 29.700 -0.207 0.000 0.863 213 E HN 0.493 nan 8.360 nan 0.000 0.520 214 H N -0.735 118.364 119.070 0.047 0.000 2.674 214 H HA 0.181 4.737 4.556 0.000 0.000 0.274 214 H C 0.042 175.505 175.328 0.224 0.000 1.121 214 H CA 0.236 56.368 56.048 0.140 0.000 1.132 214 H CB 1.169 30.950 29.762 0.032 0.000 1.606 214 H HN -0.059 nan 8.280 nan 0.000 0.558 215 T N 0.173 114.847 114.554 0.200 0.000 2.916 215 T HA 0.160 4.510 4.350 0.000 0.000 0.305 215 T C 1.204 175.941 174.700 0.061 0.000 1.119 215 T CA -0.317 61.864 62.100 0.135 0.000 1.008 215 T CB 1.751 70.685 68.868 0.109 0.000 1.129 215 T HN 0.217 nan 8.240 nan 0.000 0.480 216 T N 0.654 115.230 114.554 0.037 0.000 3.081 216 T HA 0.334 4.684 4.350 0.000 0.000 0.255 216 T C 1.163 175.864 174.700 0.001 0.000 1.113 216 T CA 0.460 62.569 62.100 0.014 0.000 1.082 216 T CB -0.153 68.720 68.868 0.009 0.000 0.939 216 T HN 0.711 nan 8.240 nan 0.000 0.506 217 G N 2.151 110.947 108.800 -0.007 0.000 2.583 217 G HA2 0.604 4.564 3.960 0.000 0.000 0.280 217 G HA3 0.604 4.564 3.960 0.000 0.000 0.280 217 G C -2.746 172.135 174.900 -0.032 0.000 1.376 217 G CA -1.672 43.410 45.100 -0.029 0.000 1.043 217 G HN 0.214 nan 8.290 nan 0.000 0.538 218 P HA 0.461 nan 4.420 nan 0.000 0.281 218 P C -0.775 176.488 177.300 -0.063 0.000 1.252 218 P CA -0.156 62.918 63.100 -0.044 0.000 0.778 218 P CB 1.475 33.151 31.700 -0.040 0.000 0.895 219 A N 2.332 125.135 122.820 -0.028 0.000 2.324 219 A HA 0.617 4.937 4.320 0.000 0.000 0.330 219 A C -0.597 176.971 177.584 -0.028 0.000 1.165 219 A CA -0.276 51.746 52.037 -0.024 0.000 0.813 219 A CB 0.530 19.551 19.000 0.036 0.000 1.197 219 A HN 0.472 nan 8.150 nan 0.000 0.484 220 D N 0.690 121.058 120.400 -0.054 0.000 2.738 220 D HA 0.564 5.204 4.640 0.000 0.000 0.237 220 D C -1.706 174.538 176.300 -0.093 0.000 1.123 220 D CA -0.231 53.737 54.000 -0.054 0.000 0.856 220 D CB 1.763 42.538 40.800 -0.041 0.000 1.552 220 D HN 0.337 nan 8.370 nan 0.000 0.480 221 L N 3.210 124.391 121.223 -0.070 0.000 2.349 221 L HA 0.597 4.937 4.340 0.000 0.000 0.278 221 L C -1.375 175.453 176.870 -0.070 0.000 0.996 221 L CA -0.439 54.353 54.840 -0.080 0.000 0.825 221 L CB 1.209 43.250 42.059 -0.030 0.000 1.243 221 L HN 0.269 nan 8.230 nan 0.000 0.412 222 R N 5.040 125.483 120.500 -0.094 0.000 2.409 222 R HA 0.559 4.899 4.340 0.000 0.000 0.313 222 R C -1.322 174.990 176.300 0.019 0.000 0.953 222 R CA -0.734 55.369 56.100 0.005 0.000 0.849 222 R CB 1.603 31.966 30.300 0.105 0.000 1.171 222 R HN 0.435 nan 8.270 nan 0.000 0.458 223 V N 5.390 125.295 119.914 -0.014 0.000 2.407 223 V HA 0.443 4.563 4.120 0.000 0.000 0.278 223 V C 0.384 176.438 176.094 -0.066 0.000 1.037 223 V CA -0.602 61.648 62.300 -0.083 0.000 0.900 223 V CB 1.434 33.203 31.823 -0.090 0.000 0.983 223 V HN 0.514 nan 8.190 nan 0.000 0.459 224 L N 6.921 128.056 121.223 -0.146 0.000 2.333 224 L HA 0.592 4.932 4.340 0.000 0.000 0.269 224 L C -2.356 174.466 176.870 -0.081 0.000 1.010 224 L CA -2.069 52.742 54.840 -0.047 0.000 0.818 224 L CB 2.707 44.827 42.059 0.101 0.000 1.306 224 L HN 0.404 nan 8.230 nan 0.000 0.430 225 P HA 0.316 nan 4.420 nan 0.000 0.271 225 P C -0.160 177.211 177.300 0.119 0.000 1.216 225 P CA 0.257 63.372 63.100 0.026 0.000 0.771 225 P CB 1.040 32.781 31.700 0.068 0.000 0.864 226 G N 1.097 109.985 108.800 0.148 0.000 2.351 226 G HA2 0.364 4.324 3.960 0.000 0.000 0.353 226 G HA3 0.364 4.324 3.960 0.000 0.000 0.353 226 G C -0.335 174.725 174.900 0.267 0.000 1.358 226 G CA -0.383 44.873 45.100 0.260 0.000 0.995 226 G HN 0.659 nan 8.290 nan 0.000 0.611 227 G N -1.708 107.271 108.800 0.299 0.000 2.714 227 G HA2 0.446 4.406 3.960 0.000 0.000 0.197 227 G HA3 0.446 4.406 3.960 0.000 0.000 0.197 227 G C 0.954 176.063 174.900 0.349 0.000 1.449 227 G CA 0.977 46.248 45.100 0.285 0.000 1.065 227 G HN 1.237 nan 8.290 nan 0.000 0.575 228 H N -0.973 118.190 119.070 0.155 0.000 2.422 228 H HA 0.018 4.574 4.556 0.000 0.000 0.298 228 H C 0.991 176.262 175.328 -0.095 0.000 1.098 228 H CA 1.258 57.313 56.048 0.012 0.000 1.315 228 H CB -0.123 29.512 29.762 -0.212 0.000 1.382 228 H HN 0.193 nan 8.280 nan 0.000 0.523 229 F N 0.504 120.523 119.950 0.115 0.000 2.837 229 F HA 0.124 4.651 4.527 0.000 0.000 0.298 229 F C 0.772 176.476 175.800 -0.160 0.000 1.161 229 F CA -0.586 57.321 58.000 -0.156 0.000 1.353 229 F CB -0.729 38.181 39.000 -0.148 0.000 0.951 229 F HN 0.164 nan 8.300 nan 0.000 0.508 230 F N 0.174 120.174 119.950 0.083 0.000 2.184 230 F HA -0.264 4.264 4.527 0.000 0.000 0.301 230 F C 1.917 177.734 175.800 0.029 0.000 1.076 230 F CA 1.507 59.547 58.000 0.067 0.000 1.295 230 F CB -1.371 37.669 39.000 0.067 0.000 1.026 230 F HN 0.169 nan 8.300 nan 0.000 0.494 231 L N -0.712 119.854 121.223 -1.095 0.000 2.265 231 L HA -0.035 4.305 4.340 0.000 0.000 0.215 231 L C 1.917 178.592 176.870 -0.325 0.000 1.117 231 L CA 0.976 55.345 54.840 -0.785 0.000 0.782 231 L CB -1.072 40.459 42.059 -0.879 0.000 0.914 231 L HN 0.151 nan 8.230 nan 0.000 0.441 232 V N 1.078 120.871 119.914 -0.201 0.000 2.244 232 V HA -0.219 3.901 4.120 0.000 0.000 0.244 232 V C 2.138 178.165 176.094 -0.112 0.000 1.042 232 V CA 2.220 64.432 62.300 -0.146 0.000 1.006 232 V CB -0.628 31.147 31.823 -0.080 0.000 0.641 232 V HN 0.415 nan 8.190 nan 0.000 0.446 233 D N -0.725 119.646 120.400 -0.048 0.000 2.224 233 D HA -0.066 4.574 4.640 0.000 0.000 0.205 233 D C 1.869 178.166 176.300 -0.006 0.000 0.965 233 D CA 0.689 54.680 54.000 -0.016 0.000 0.852 233 D CB -0.094 40.723 40.800 0.028 0.000 0.947 233 D HN 0.341 nan 8.370 nan 0.000 0.494 234 Q N -0.199 119.606 119.800 0.009 0.000 2.211 234 Q HA 0.348 4.688 4.340 0.000 0.000 0.231 234 Q C 1.299 177.270 176.000 -0.048 0.000 0.865 234 Q CA -0.193 55.631 55.803 0.035 0.000 0.997 234 Q CB 0.760 29.605 28.738 0.178 0.000 1.101 234 Q HN 0.158 nan 8.270 nan 0.000 0.468 235 A N 0.896 123.648 122.820 -0.114 0.000 1.908 235 A HA -0.159 4.161 4.320 0.000 0.000 0.218 235 A C 2.210 179.702 177.584 -0.154 0.000 1.181 235 A CA 1.842 53.771 52.037 -0.179 0.000 0.627 235 A CB -0.360 18.518 19.000 -0.203 0.000 0.818 235 A HN 0.410 nan 8.150 nan 0.000 0.445 236 A N 0.108 122.867 122.820 -0.102 0.000 1.851 236 A HA 0.046 4.366 4.320 0.000 0.000 0.216 236 A C -0.393 177.153 177.584 -0.064 0.000 1.195 236 A CA 1.321 53.309 52.037 -0.081 0.000 0.622 236 A CB -1.696 17.271 19.000 -0.054 0.000 0.831 236 A HN 0.542 nan 8.150 nan 0.000 0.444 240 A N 0.875 123.656 122.820 -0.064 0.000 1.883 240 A HA -0.060 4.260 4.320 0.000 0.000 0.217 240 A C 1.472 179.070 177.584 0.023 0.000 1.186 240 A CA 2.222 54.248 52.037 -0.018 0.000 0.624 240 A CB -0.907 18.092 19.000 -0.000 0.000 0.822 240 A HN 0.419 nan 8.150 nan 0.000 0.444 244 E N 1.615 121.837 120.200 0.036 0.000 2.072 244 E HA -0.156 4.194 4.350 0.000 0.000 0.191 244 E C 1.637 178.282 176.600 0.074 0.000 0.985 244 E CA 1.056 57.488 56.400 0.053 0.000 0.801 244 E CB 0.094 29.831 29.700 0.061 0.000 0.750 244 E HN 0.140 nan 8.360 nan 0.000 0.452 245 K N 0.606 121.068 120.400 0.103 0.000 2.057 245 K HA -0.058 4.263 4.320 0.000 0.000 0.206 245 K C 2.106 178.757 176.600 0.085 0.000 1.050 245 K CA 0.706 57.056 56.287 0.105 0.000 0.935 245 K CB -0.371 32.174 32.500 0.075 0.000 0.715 245 K HN 0.291 nan 8.250 nan 0.000 0.439 246 L N 1.183 122.460 121.223 0.090 0.000 2.693 246 L HA 0.084 4.424 4.340 0.000 0.000 0.242 246 L C 0.597 177.506 176.870 0.064 0.000 1.157 246 L CA -0.099 54.794 54.840 0.087 0.000 0.929 246 L CB -0.873 41.237 42.059 0.084 0.000 1.103 246 L HN 0.110 nan 8.230 nan 0.000 0.430 247 A N 0.000 122.857 122.820 0.061 0.000 2.254 247 A HA 0.000 4.320 4.320 0.000 0.000 0.244 247 A CA 0.000 52.066 52.037 0.048 0.000 0.836 247 A CB 0.000 19.030 19.000 0.050 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486