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 3pxx_1_A DATA FIRST_RESID -3 DATA SEQUENCE GPGSMGRVQD KVVLVTGGAR GQGRSHAVKL AEEGADIILF DICHDIETNE DATA SEQUENCE YPLATSRDLE EAGLEVEKTG RKAYTAEVDV RDRAAVSREL ANAVAEFGKL DATA SEQUENCE DVVVANAGIC PLGAHLPVQA FADAFDVDFV GVINTVHAAL PYLTSGASII DATA SEQUENCE TTGSVAGLIA AAQPXXXXXP QGPGGAGYSY AKQLVDSYTL QLAAQLAPQS DATA SEQUENCE IRANVIHPTN VNTDMLNSAP MYRQFRPDLE APSRADALLA FPAMQAMPTP DATA SEQUENCE YVEASDISNA VCFLASDESR YVTGLQFKVD AGAMLKF 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -3 G C 0.000 174.893 174.900 -0.012 0.000 0.946 -3 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 -2 P HA -0.132 nan 4.420 nan 0.000 0.216 -2 P C 2.096 179.385 177.300 -0.018 0.000 1.167 -2 P CA 2.439 65.528 63.100 -0.018 0.000 0.933 -2 P CB -0.084 31.606 31.700 -0.017 0.000 0.793 -1 G N -1.226 107.565 108.800 -0.015 0.000 2.498 -1 G HA2 -0.102 3.858 3.960 0.001 0.000 0.219 -1 G HA3 -0.102 3.858 3.960 0.001 0.000 0.219 -1 G C 0.694 175.585 174.900 -0.014 0.000 1.119 -1 G CA 0.856 45.947 45.100 -0.014 0.000 0.766 -1 G HN 0.554 nan 8.290 nan 0.000 0.552 0 S N -0.607 115.086 115.700 -0.013 0.000 2.758 0 S HA 0.720 5.190 4.470 0.001 0.000 0.292 0 S C -0.003 174.588 174.600 -0.015 0.000 1.131 0 S CA -0.866 57.326 58.200 -0.012 0.000 0.997 0 S CB 1.352 64.547 63.200 -0.009 0.000 1.111 0 S HN -0.114 nan 8.310 nan 0.000 0.552 1 M N 2.357 121.948 119.600 -0.014 0.000 2.063 1 M HA 0.389 4.869 4.480 0.001 0.000 0.348 1 M C 0.630 176.920 176.300 -0.017 0.000 1.180 1 M CA -0.239 55.051 55.300 -0.018 0.000 1.059 1 M CB 0.057 32.647 32.600 -0.017 0.000 1.544 1 M HN 0.991 nan 8.290 nan 0.000 0.447 2 G N 2.576 111.364 108.800 -0.021 0.000 2.547 2 G HA2 0.432 4.392 3.960 0.001 0.000 0.291 2 G HA3 0.432 4.392 3.960 0.001 0.000 0.291 2 G C 0.701 175.588 174.900 -0.023 0.000 1.211 2 G CA -0.565 44.524 45.100 -0.019 0.000 0.950 2 G HN 0.741 nan 8.290 nan 0.000 0.504 3 R N -1.306 119.182 120.500 -0.020 0.000 2.237 3 R HA -0.019 4.321 4.340 0.001 0.000 0.219 3 R C 1.193 177.465 176.300 -0.046 0.000 1.080 3 R CA 1.079 57.163 56.100 -0.027 0.000 0.995 3 R CB -0.062 30.230 30.300 -0.012 0.000 0.875 3 R HN 0.349 nan 8.270 nan 0.000 0.462 4 V N -1.726 118.160 119.914 -0.045 0.000 2.838 4 V HA 0.199 4.319 4.120 0.001 0.000 0.363 4 V C -0.359 175.704 176.094 -0.053 0.000 1.324 4 V CA -0.928 61.338 62.300 -0.056 0.000 1.220 4 V CB 0.412 32.200 31.823 -0.058 0.000 1.328 4 V HN -0.083 nan 8.190 nan 0.000 0.595 5 Q N 2.149 121.920 119.800 -0.048 0.000 2.262 5 Q HA 0.090 4.430 4.340 0.001 0.000 0.298 5 Q C 0.674 176.641 176.000 -0.054 0.000 1.083 5 Q CA 1.481 57.256 55.803 -0.047 0.000 0.962 5 Q CB -0.280 28.434 28.738 -0.040 0.000 1.104 5 Q HN 0.688 nan 8.270 nan 0.000 0.376 6 D N 2.032 122.395 120.400 -0.062 0.000 3.041 6 D HA -0.190 4.451 4.640 0.001 0.000 0.220 6 D C -0.746 175.510 176.300 -0.074 0.000 1.157 6 D CA 0.982 54.939 54.000 -0.073 0.000 0.876 6 D CB -0.499 40.263 40.800 -0.062 0.000 1.107 6 D HN 0.611 nan 8.370 nan 0.000 0.422 7 K N -0.185 120.174 120.400 -0.069 0.000 2.098 7 K HA 0.559 4.879 4.320 0.001 0.000 0.244 7 K C 0.286 176.847 176.600 -0.065 0.000 1.014 7 K CA -0.593 55.657 56.287 -0.062 0.000 0.917 7 K CB 1.674 34.139 32.500 -0.058 0.000 1.072 7 K HN -0.188 nan 8.250 nan 0.000 0.477 8 V N 2.048 121.937 119.914 -0.042 0.000 2.448 8 V HA 0.280 4.400 4.120 0.001 0.000 0.295 8 V C -0.659 175.429 176.094 -0.010 0.000 1.025 8 V CA -0.833 61.464 62.300 -0.005 0.000 0.859 8 V CB 1.756 33.612 31.823 0.055 0.000 0.988 8 V HN 0.409 nan 8.190 nan 0.000 0.431 9 V N 5.846 125.761 119.914 0.000 0.000 2.487 9 V HA 0.468 4.588 4.120 0.001 0.000 0.298 9 V C -0.451 175.608 176.094 -0.059 0.000 1.028 9 V CA -0.709 61.571 62.300 -0.034 0.000 0.860 9 V CB 1.836 33.642 31.823 -0.028 0.000 0.991 9 V HN 0.685 nan 8.190 nan 0.000 0.427 10 L N 6.600 127.747 121.223 -0.126 0.000 2.276 10 L HA 0.663 5.003 4.340 0.001 0.000 0.286 10 L C -0.459 176.312 176.870 -0.165 0.000 1.061 10 L CA 0.329 55.030 54.840 -0.231 0.000 0.807 10 L CB 1.407 43.274 42.059 -0.321 0.000 1.177 10 L HN 0.466 nan 8.230 nan 0.000 0.429 11 V N 4.145 123.968 119.914 -0.150 0.000 2.407 11 V HA 0.459 4.579 4.120 0.001 0.000 0.291 11 V C 0.218 176.276 176.094 -0.060 0.000 1.018 11 V CA -0.407 61.856 62.300 -0.061 0.000 0.842 11 V CB 1.549 33.378 31.823 0.010 0.000 0.996 11 V HN 0.903 nan 8.190 nan 0.000 0.426 12 T N 0.644 115.178 114.554 -0.034 0.000 2.913 12 T HA 0.577 4.927 4.350 0.001 0.000 0.287 12 T C 1.028 175.749 174.700 0.033 0.000 1.008 12 T CA 0.287 62.407 62.100 0.033 0.000 1.067 12 T CB 1.465 70.357 68.868 0.041 0.000 0.996 12 T HN 1.917 nan 8.240 nan 0.000 0.513 13 G N 0.843 109.672 108.800 0.047 0.000 2.273 13 G HA2 -0.148 3.813 3.960 0.001 0.000 0.280 13 G HA3 -0.148 3.813 3.960 0.001 0.000 0.280 13 G C 0.866 175.767 174.900 0.003 0.000 1.047 13 G CA 0.130 45.240 45.100 0.017 0.000 0.869 13 G HN 1.446 nan 8.290 nan 0.000 0.502 14 G N -0.676 108.138 108.800 0.024 0.000 2.744 14 G HA2 0.369 4.330 3.960 0.001 0.000 0.211 14 G HA3 0.369 4.330 3.960 0.001 0.000 0.211 14 G C 1.704 176.605 174.900 0.001 0.000 1.143 14 G CA 1.604 46.710 45.100 0.009 0.000 0.788 14 G HN 1.425 nan 8.290 nan 0.000 0.534 15 A N 0.535 123.358 122.820 0.005 0.000 1.969 15 A HA 0.246 4.566 4.320 0.001 0.000 0.218 15 A C 1.608 179.184 177.584 -0.013 0.000 1.169 15 A CA 1.415 53.452 52.037 0.000 0.000 0.635 15 A CB -0.099 18.902 19.000 0.002 0.000 0.810 15 A HN 0.580 nan 8.150 nan 0.000 0.445 16 R N -4.767 115.717 120.500 -0.027 0.000 2.829 16 R HA 0.540 4.881 4.340 0.001 0.000 0.267 16 R C 0.629 176.888 176.300 -0.069 0.000 1.051 16 R CA -0.319 55.758 56.100 -0.038 0.000 0.927 16 R CB -0.311 29.975 30.300 -0.024 0.000 1.292 16 R HN 1.206 nan 8.270 nan 0.000 0.445 17 G N 0.665 109.417 108.800 -0.080 0.000 2.547 17 G HA2 -0.377 3.583 3.960 0.001 0.000 0.271 17 G HA3 -0.377 3.583 3.960 0.001 0.000 0.271 17 G C 0.477 175.273 174.900 -0.173 0.000 1.209 17 G CA 0.622 45.657 45.100 -0.108 0.000 0.959 17 G HN 0.715 nan 8.290 nan 0.000 0.563 18 Q N 0.302 119.968 119.800 -0.223 0.000 2.124 18 Q HA 0.026 4.366 4.340 0.001 0.000 0.202 18 Q C 2.962 178.499 176.000 -0.771 0.000 0.977 18 Q CA 1.790 57.322 55.803 -0.451 0.000 0.850 18 Q CB -0.485 28.046 28.738 -0.344 0.000 0.901 18 Q HN 0.875 nan 8.270 nan 0.000 0.429 19 G N 1.246 109.802 108.800 -0.406 0.000 2.446 19 G HA2 -0.309 3.651 3.960 0.001 0.000 0.217 19 G HA3 -0.309 3.651 3.960 0.001 0.000 0.217 19 G C 1.398 176.199 174.900 -0.164 0.000 1.168 19 G CA 0.801 45.754 45.100 -0.245 0.000 0.771 19 G HN 0.204 nan 8.290 nan 0.000 0.551 20 R N 0.197 120.617 120.500 -0.133 0.000 2.075 20 R HA -0.033 4.307 4.340 0.001 0.000 0.232 20 R C 2.703 178.964 176.300 -0.065 0.000 1.126 20 R CA 1.630 57.689 56.100 -0.069 0.000 0.963 20 R CB -0.568 29.702 30.300 -0.051 0.000 0.858 20 R HN 0.345 nan 8.270 nan 0.000 0.435 21 S N -0.051 115.579 115.700 -0.118 0.000 2.365 21 S HA -0.197 4.274 4.470 0.001 0.000 0.225 21 S C 1.796 176.417 174.600 0.036 0.000 1.039 21 S CA 1.494 59.655 58.200 -0.065 0.000 1.033 21 S CB -0.322 62.818 63.200 -0.100 0.000 0.887 21 S HN 0.517 nan 8.310 nan 0.000 0.447 22 H N 1.382 120.438 119.070 -0.024 0.000 2.321 22 H HA 0.084 4.641 4.556 0.000 0.000 0.300 22 H C 2.545 177.859 175.328 -0.022 0.000 1.087 22 H CA 1.302 57.333 56.048 -0.029 0.000 1.319 22 H CB -1.318 28.422 29.762 -0.037 0.000 1.379 22 H HN 0.507 nan 8.280 nan 0.000 0.501 23 A N 0.706 123.588 122.820 0.105 0.000 1.873 23 A HA -0.168 4.153 4.320 0.001 0.000 0.218 23 A C 2.865 180.472 177.584 0.039 0.000 1.193 23 A CA 2.319 54.389 52.037 0.056 0.000 0.629 23 A CB -1.010 18.012 19.000 0.037 0.000 0.826 23 A HN 0.248 nan 8.150 nan 0.000 0.447 24 V N 0.068 120.001 119.914 0.031 0.000 2.379 24 V HA -0.202 3.918 4.120 0.001 0.000 0.245 24 V C 2.559 178.666 176.094 0.021 0.000 1.044 24 V CA 2.377 64.690 62.300 0.020 0.000 1.036 24 V CB -0.620 31.210 31.823 0.012 0.000 0.664 24 V HN 0.646 nan 8.190 nan 0.000 0.453 25 K N 0.765 121.186 120.400 0.034 0.000 2.009 25 K HA -0.147 4.173 4.320 0.001 0.000 0.210 25 K C 1.914 178.523 176.600 0.015 0.000 1.049 25 K CA 1.836 58.140 56.287 0.029 0.000 0.929 25 K CB -0.712 31.816 32.500 0.046 0.000 0.714 25 K HN 0.398 nan 8.250 nan 0.000 0.440 26 L N -0.063 121.169 121.223 0.015 0.000 2.046 26 L HA -0.140 4.201 4.340 0.001 0.000 0.208 26 L C 2.501 179.365 176.870 -0.010 0.000 1.077 26 L CA 1.329 56.166 54.840 -0.005 0.000 0.747 26 L CB -0.665 41.389 42.059 -0.008 0.000 0.896 26 L HN 0.302 nan 8.230 nan 0.000 0.432 27 A N 0.031 122.850 122.820 -0.002 0.000 1.898 27 A HA -0.210 4.110 4.320 0.001 0.000 0.216 27 A C 2.141 179.717 177.584 -0.013 0.000 1.181 27 A CA 1.566 53.597 52.037 -0.010 0.000 0.620 27 A CB -0.446 18.553 19.000 -0.001 0.000 0.819 27 A HN 0.454 nan 8.150 nan 0.000 0.442 28 E N -0.142 120.055 120.200 -0.005 0.000 2.209 28 E HA -0.157 4.193 4.350 0.001 0.000 0.196 28 E C 0.950 177.545 176.600 -0.009 0.000 0.993 28 E CA 1.033 57.429 56.400 -0.005 0.000 0.819 28 E CB -0.035 29.666 29.700 0.001 0.000 0.745 28 E HN 0.479 nan 8.360 nan 0.000 0.477 29 E N -0.559 119.634 120.200 -0.011 0.000 2.403 29 E HA 0.069 4.419 4.350 0.001 0.000 0.188 29 E C 0.829 177.413 176.600 -0.026 0.000 1.056 29 E CA 0.381 56.771 56.400 -0.015 0.000 0.892 29 E CB 0.851 30.543 29.700 -0.014 0.000 1.049 29 E HN 0.384 nan 8.360 nan 0.000 0.465 30 G N 0.596 109.378 108.800 -0.030 0.000 2.159 30 G HA2 -0.232 3.728 3.960 0.001 0.000 0.227 30 G HA3 -0.232 3.728 3.960 0.001 0.000 0.227 30 G C 0.408 175.274 174.900 -0.055 0.000 0.986 30 G CA 0.025 45.100 45.100 -0.041 0.000 0.651 30 G HN 0.472 nan 8.290 nan 0.000 0.523 31 A N 0.141 122.930 122.820 -0.052 0.000 2.303 31 A HA 0.671 4.992 4.320 0.001 0.000 0.317 31 A C -0.082 177.457 177.584 -0.076 0.000 1.149 31 A CA -0.320 51.680 52.037 -0.063 0.000 0.822 31 A CB 0.741 19.713 19.000 -0.046 0.000 1.131 31 A HN 0.180 nan 8.150 nan 0.000 0.493 32 D N 0.988 121.313 120.400 -0.125 0.000 2.283 32 D HA 0.494 5.134 4.640 0.001 0.000 0.248 32 D C -0.216 176.087 176.300 0.005 0.000 1.072 32 D CA 0.259 54.159 54.000 -0.167 0.000 0.929 32 D CB 1.258 41.739 40.800 -0.531 0.000 1.182 32 D HN 0.252 nan 8.370 nan 0.000 0.433 33 I N 1.396 122.059 120.570 0.155 0.000 2.545 33 I HA 0.384 4.555 4.170 0.001 0.000 0.292 33 I C -0.037 176.265 176.117 0.309 0.000 1.040 33 I CA -0.668 60.744 61.300 0.187 0.000 1.068 33 I CB 1.542 39.599 38.000 0.096 0.000 1.251 33 I HN 0.195 nan 8.210 nan 0.000 0.424 34 I N 6.055 126.706 120.570 0.134 0.000 2.330 34 I HA 0.317 4.487 4.170 0.001 0.000 0.289 34 I C -0.795 175.302 176.117 -0.033 0.000 1.001 34 I CA -0.550 60.764 61.300 0.023 0.000 1.193 34 I CB 1.273 39.134 38.000 -0.232 0.000 1.345 34 I HN 0.253 nan 8.210 nan 0.000 0.461 35 L N 7.294 128.584 121.223 0.111 0.000 2.280 35 L HA 0.472 4.812 4.340 0.001 0.000 0.287 35 L C -0.673 176.398 176.870 0.335 0.000 1.023 35 L CA -0.090 54.824 54.840 0.123 0.000 0.819 35 L CB 0.445 42.564 42.059 0.100 0.000 1.212 35 L HN 0.274 nan 8.230 nan 0.000 0.420 36 F N 1.917 121.873 119.950 0.010 0.000 2.443 36 F HA 0.592 5.119 4.527 0.000 0.000 0.335 36 F C 0.270 176.056 175.800 -0.023 0.000 1.104 36 F CA -1.149 56.847 58.000 -0.005 0.000 1.013 36 F CB 1.606 40.599 39.000 -0.013 0.000 1.136 36 F HN 0.473 nan 8.300 nan 0.000 0.470 37 D N 2.550 123.018 120.400 0.113 0.000 2.655 37 D HA 0.194 4.834 4.640 0.001 0.000 0.229 37 D C 0.762 177.034 176.300 -0.048 0.000 1.229 37 D CA -0.384 53.632 54.000 0.027 0.000 0.807 37 D CB 2.674 43.484 40.800 0.017 0.000 1.514 37 D HN 0.558 nan 8.370 nan 0.000 0.444 38 I N 1.184 121.696 120.570 -0.098 0.000 2.286 38 I HA -0.185 3.986 4.170 0.001 0.000 0.248 38 I C 0.988 176.994 176.117 -0.185 0.000 1.115 38 I CA 0.974 62.151 61.300 -0.204 0.000 1.392 38 I CB 0.084 37.878 38.000 -0.343 0.000 1.065 38 I HN 0.633 nan 8.210 nan 0.000 0.418 39 C N 1.451 120.684 119.300 -0.111 0.000 4.331 39 C HA -0.218 4.242 4.460 0.001 0.000 0.293 39 C C 0.288 175.301 174.990 0.039 0.000 1.436 39 C CA 1.023 60.022 59.018 -0.032 0.000 1.993 39 C CB -3.310 24.425 27.740 -0.007 0.000 1.266 39 C HN 0.901 nan 8.230 nan 0.000 0.795 40 H N -2.743 116.311 119.070 -0.025 0.000 2.981 40 H HA 0.719 5.276 4.556 0.001 0.000 0.327 40 H C -1.108 174.199 175.328 -0.036 0.000 1.342 40 H CA -0.824 55.207 56.048 -0.028 0.000 1.123 40 H CB 0.329 30.073 29.762 -0.029 0.000 1.851 40 H HN -0.009 nan 8.280 nan 0.000 0.531 41 D N 0.158 120.699 120.400 0.236 0.000 2.354 41 D HA 0.382 5.022 4.640 0.001 0.000 0.247 41 D C -0.016 176.362 176.300 0.130 0.000 1.138 41 D CA -0.103 53.950 54.000 0.089 0.000 0.958 41 D CB 1.256 42.080 40.800 0.040 0.000 1.144 41 D HN 0.470 nan 8.370 nan 0.000 0.458 42 I N 0.909 121.474 120.570 -0.008 0.000 2.436 42 I HA 0.099 4.270 4.170 0.001 0.000 0.289 42 I C 1.436 177.534 176.117 -0.032 0.000 1.010 42 I CA -0.447 60.852 61.300 -0.002 0.000 1.098 42 I CB 2.227 40.202 38.000 -0.041 0.000 1.266 42 I HN 0.374 nan 8.210 nan 0.000 0.434 43 E N 2.478 122.675 120.200 -0.004 0.000 2.110 43 E HA -0.220 4.130 4.350 0.001 0.000 0.193 43 E C 1.682 178.269 176.600 -0.022 0.000 0.988 43 E CA 2.055 58.450 56.400 -0.009 0.000 0.804 43 E CB 0.295 29.997 29.700 0.004 0.000 0.745 43 E HN 0.844 nan 8.360 nan 0.000 0.458 44 T N -1.670 112.869 114.554 -0.025 0.000 3.085 44 T HA -0.082 4.268 4.350 0.001 0.000 0.263 44 T C 0.752 175.416 174.700 -0.059 0.000 1.127 44 T CA 0.416 62.496 62.100 -0.033 0.000 1.103 44 T CB -0.273 68.586 68.868 -0.014 0.000 0.921 44 T HN -0.036 nan 8.240 nan 0.000 0.510 45 N N 1.992 120.630 118.700 -0.104 0.000 2.469 45 N HA 0.142 4.883 4.740 0.001 0.000 0.239 45 N C -0.277 175.086 175.510 -0.245 0.000 1.053 45 N CA -0.376 52.545 53.050 -0.214 0.000 0.937 45 N CB 0.504 38.791 38.487 -0.332 0.000 1.163 45 N HN 0.307 nan 8.380 nan 0.000 0.509 46 E N 3.423 123.556 120.200 -0.111 0.000 2.422 46 E HA 0.046 4.396 4.350 0.001 0.000 0.267 46 E C -0.990 175.656 176.600 0.076 0.000 1.466 46 E CA -0.158 56.238 56.400 -0.006 0.000 1.767 46 E CB -0.362 29.390 29.700 0.086 0.000 1.471 46 E HN 0.622 nan 8.360 nan 0.000 0.446 47 Y N -3.138 117.159 120.300 -0.004 0.000 2.609 47 Y HA 0.556 5.106 4.550 0.000 0.000 0.336 47 Y C -3.152 172.745 175.900 -0.006 0.000 1.129 47 Y CA -3.661 54.430 58.100 -0.015 0.000 1.040 47 Y CB 0.401 38.833 38.460 -0.046 0.000 1.310 47 Y HN -0.168 nan 8.280 nan 0.000 0.460 48 P HA 0.229 nan 4.420 nan 0.000 0.271 48 P C -0.334 177.021 177.300 0.091 0.000 1.216 48 P CA -0.001 63.138 63.100 0.066 0.000 0.771 48 P CB 0.824 32.573 31.700 0.082 0.000 0.864 49 L N 1.566 122.790 121.223 0.002 0.000 2.642 49 L HA 0.534 4.874 4.340 0.001 0.000 0.229 49 L C 1.131 178.015 176.870 0.024 0.000 1.179 49 L CA -1.157 53.689 54.840 0.010 0.000 0.834 49 L CB -0.038 41.983 42.059 -0.064 0.000 1.515 49 L HN 0.357 nan 8.230 nan 0.000 0.512 50 A N -0.085 122.740 122.820 0.009 0.000 2.429 50 A HA 0.393 4.714 4.320 0.001 0.000 0.242 50 A C 0.161 177.749 177.584 0.007 0.000 1.088 50 A CA 0.069 52.110 52.037 0.007 0.000 0.784 50 A CB 0.025 19.024 19.000 -0.002 0.000 1.038 50 A HN 0.732 nan 8.150 nan 0.000 0.501 51 T N -1.582 112.978 114.554 0.010 0.000 2.944 51 T HA 0.448 4.798 4.350 0.001 0.000 0.284 51 T C 1.147 175.851 174.700 0.006 0.000 1.010 51 T CA 0.066 62.173 62.100 0.013 0.000 1.025 51 T CB 1.271 70.147 68.868 0.013 0.000 1.079 51 T HN 0.443 nan 8.240 nan 0.000 0.516 52 S N -0.033 115.672 115.700 0.007 0.000 2.374 52 S HA -0.138 4.333 4.470 0.001 0.000 0.227 52 S C 2.061 176.658 174.600 -0.006 0.000 1.037 52 S CA 1.393 59.592 58.200 -0.002 0.000 1.024 52 S CB -0.514 62.685 63.200 -0.003 0.000 0.861 52 S HN 0.763 nan 8.310 nan 0.000 0.456 53 R N 1.001 121.499 120.500 -0.003 0.000 2.083 53 R HA -0.132 4.208 4.340 0.001 0.000 0.237 53 R C 1.738 178.036 176.300 -0.003 0.000 1.137 53 R CA 1.772 57.870 56.100 -0.004 0.000 0.951 53 R CB -0.334 29.966 30.300 -0.001 0.000 0.851 53 R HN 0.293 nan 8.270 nan 0.000 0.434 54 D N 0.619 121.019 120.400 -0.001 0.000 2.126 54 D HA -0.229 4.411 4.640 0.001 0.000 0.190 54 D C 1.843 178.142 176.300 -0.002 0.000 1.001 54 D CA 1.285 55.284 54.000 -0.001 0.000 0.841 54 D CB -0.348 40.452 40.800 0.000 0.000 0.949 54 D HN 0.152 nan 8.370 nan 0.000 0.446 55 L N 1.467 122.689 121.223 -0.002 0.000 2.012 55 L HA -0.197 4.143 4.340 0.001 0.000 0.210 55 L C 2.034 178.902 176.870 -0.003 0.000 1.073 55 L CA 1.803 56.643 54.840 0.001 0.000 0.748 55 L CB -0.617 41.442 42.059 -0.001 0.000 0.891 55 L HN 0.046 nan 8.230 nan 0.000 0.431 56 E N -0.524 119.670 120.200 -0.010 0.000 2.038 56 E HA -0.272 4.078 4.350 0.001 0.000 0.195 56 E C 2.015 178.611 176.600 -0.005 0.000 1.000 56 E CA 1.774 58.166 56.400 -0.013 0.000 0.803 56 E CB -0.280 29.411 29.700 -0.015 0.000 0.750 56 E HN 0.637 nan 8.360 nan 0.000 0.448 57 E N 0.643 120.841 120.200 -0.003 0.000 2.110 57 E HA -0.196 4.154 4.350 0.001 0.000 0.193 57 E C 2.120 178.720 176.600 0.001 0.000 0.988 57 E CA 0.865 57.264 56.400 -0.001 0.000 0.804 57 E CB -0.160 29.539 29.700 -0.002 0.000 0.745 57 E HN 0.259 nan 8.360 nan 0.000 0.458 58 A N 1.371 124.192 122.820 0.002 0.000 1.902 58 A HA -0.108 4.213 4.320 0.001 0.000 0.217 58 A C 2.472 180.066 177.584 0.016 0.000 1.181 58 A CA 1.720 53.761 52.037 0.007 0.000 0.623 58 A CB -1.203 17.801 19.000 0.007 0.000 0.818 58 A HN 0.361 nan 8.150 nan 0.000 0.443 59 G N -0.111 108.700 108.800 0.019 0.000 2.440 59 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 59 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 59 G C 1.545 176.460 174.900 0.025 0.000 1.154 59 G CA 1.071 46.188 45.100 0.029 0.000 0.767 59 G HN 0.439 nan 8.290 nan 0.000 0.552 60 L N -0.081 121.150 121.223 0.013 0.000 2.083 60 L HA -0.050 4.290 4.340 0.001 0.000 0.209 60 L C 2.746 179.622 176.870 0.010 0.000 1.083 60 L CA 1.395 56.241 54.840 0.010 0.000 0.752 60 L CB -0.351 41.710 42.059 0.004 0.000 0.899 60 L HN 0.320 nan 8.230 nan 0.000 0.433 61 E N -0.023 120.182 120.200 0.009 0.000 2.107 61 E HA -0.159 4.191 4.350 0.001 0.000 0.191 61 E C 2.271 178.878 176.600 0.011 0.000 0.982 61 E CA 0.873 57.277 56.400 0.007 0.000 0.809 61 E CB 0.218 29.921 29.700 0.004 0.000 0.756 61 E HN 0.236 nan 8.360 nan 0.000 0.459 62 V N 1.434 121.359 119.914 0.018 0.000 2.332 62 V HA -0.282 3.838 4.120 0.001 0.000 0.248 62 V C 1.976 178.080 176.094 0.016 0.000 1.055 62 V CA 2.159 64.472 62.300 0.022 0.000 1.038 62 V CB -0.448 31.399 31.823 0.040 0.000 0.651 62 V HN 0.295 nan 8.190 nan 0.000 0.450 63 E N 0.177 120.389 120.200 0.019 0.000 2.150 63 E HA -0.168 4.183 4.350 0.001 0.000 0.193 63 E C 2.446 179.049 176.600 0.005 0.000 0.985 63 E CA 1.335 57.743 56.400 0.014 0.000 0.814 63 E CB -0.259 29.453 29.700 0.019 0.000 0.752 63 E HN 0.693 nan 8.360 nan 0.000 0.466 64 K N 1.041 121.444 120.400 0.005 0.000 2.280 64 K HA -0.130 4.191 4.320 0.001 0.000 0.202 64 K C 2.053 178.652 176.600 -0.001 0.000 1.047 64 K CA 1.756 58.044 56.287 0.002 0.000 0.942 64 K CB -1.458 31.043 32.500 0.002 0.000 0.739 64 K HN 0.344 nan 8.250 nan 0.000 0.457 65 T N -4.317 110.236 114.554 -0.002 0.000 3.085 65 T HA 0.304 4.654 4.350 0.001 0.000 0.263 65 T C 1.800 176.494 174.700 -0.011 0.000 1.127 65 T CA 1.217 63.314 62.100 -0.005 0.000 1.103 65 T CB -0.088 68.777 68.868 -0.006 0.000 0.921 65 T HN 1.405 nan 8.240 nan 0.000 0.510 66 G N 1.130 109.923 108.800 -0.012 0.000 2.176 66 G HA2 -0.197 3.764 3.960 0.001 0.000 0.232 66 G HA3 -0.197 3.764 3.960 0.001 0.000 0.232 66 G C 0.280 175.162 174.900 -0.030 0.000 0.986 66 G CA -0.194 44.895 45.100 -0.018 0.000 0.643 66 G HN 0.607 nan 8.290 nan 0.000 0.522 67 R N 0.385 120.865 120.500 -0.033 0.000 2.531 67 R HA 0.676 5.016 4.340 0.001 0.000 0.260 67 R C 0.515 176.784 176.300 -0.053 0.000 1.144 67 R CA -0.416 55.649 56.100 -0.059 0.000 1.171 67 R CB 0.241 30.506 30.300 -0.059 0.000 1.199 67 R HN 0.349 nan 8.270 nan 0.000 0.594 68 K N 0.169 120.504 120.400 -0.108 0.000 2.123 68 K HA 0.630 4.951 4.320 0.001 0.000 0.259 68 K C -0.645 176.006 176.600 0.085 0.000 0.960 68 K CA -0.551 55.703 56.287 -0.055 0.000 0.872 68 K CB 1.950 34.322 32.500 -0.213 0.000 1.079 68 K HN 0.616 nan 8.250 nan 0.000 0.440 69 A N 2.152 125.115 122.820 0.238 0.000 2.374 69 A HA 0.511 4.831 4.320 0.001 0.000 0.317 69 A C -1.925 175.906 177.584 0.411 0.000 1.094 69 A CA -0.566 51.658 52.037 0.312 0.000 0.765 69 A CB 0.784 19.872 19.000 0.148 0.000 1.268 69 A HN 0.728 nan 8.150 nan 0.000 0.438 70 Y N 1.617 122.032 120.300 0.193 0.000 2.326 70 Y HA 0.550 5.100 4.550 0.000 0.000 0.329 70 Y C 0.188 176.100 175.900 0.020 0.000 0.973 70 Y CA -0.158 57.929 58.100 -0.021 0.000 1.162 70 Y CB 1.850 40.046 38.460 -0.441 0.000 1.147 70 Y HN 0.834 nan 8.280 nan 0.000 0.456 71 T N 2.544 116.949 114.554 -0.249 0.000 2.888 71 T HA 0.954 5.305 4.350 0.001 0.000 0.284 71 T C -0.751 173.865 174.700 -0.139 0.000 1.017 71 T CA -0.584 61.480 62.100 -0.060 0.000 1.022 71 T CB 1.714 70.552 68.868 -0.050 0.000 1.013 71 T HN 1.002 nan 8.240 nan 0.000 0.465 72 A N 2.073 124.917 122.820 0.040 0.000 2.517 72 A HA 0.619 4.939 4.320 0.001 0.000 0.297 72 A C -0.687 176.812 177.584 -0.141 0.000 1.050 72 A CA -0.991 50.990 52.037 -0.092 0.000 0.694 72 A CB 1.189 20.119 19.000 -0.117 0.000 1.277 72 A HN 0.867 nan 8.150 nan 0.000 0.400 73 E N 1.201 121.314 120.200 -0.145 0.000 2.070 73 E HA 0.442 4.793 4.350 0.001 0.000 0.282 73 E C -0.969 175.512 176.600 -0.197 0.000 1.104 73 E CA -0.181 56.143 56.400 -0.126 0.000 0.876 73 E CB 1.187 30.847 29.700 -0.067 0.000 1.055 73 E HN 0.337 nan 8.360 nan 0.000 0.401 74 V N 2.855 122.627 119.914 -0.236 0.000 2.686 74 V HA 0.116 4.236 4.120 0.001 0.000 0.306 74 V C -0.440 175.564 176.094 -0.150 0.000 1.065 74 V CA -1.033 61.098 62.300 -0.282 0.000 0.894 74 V CB 2.165 33.615 31.823 -0.622 0.000 1.004 74 V HN 0.586 nan 8.190 nan 0.000 0.424 75 D N 2.953 123.287 120.400 -0.111 0.000 2.339 75 D HA 0.198 4.838 4.640 0.001 0.000 0.241 75 D C 1.160 177.423 176.300 -0.061 0.000 1.183 75 D CA -0.209 53.739 54.000 -0.086 0.000 0.859 75 D CB 2.028 42.797 40.800 -0.052 0.000 1.067 75 D HN 0.458 nan 8.370 nan 0.000 0.484 76 V N 2.955 122.841 119.914 -0.047 0.000 2.828 76 V HA -0.158 3.963 4.120 0.001 0.000 0.260 76 V C 1.896 177.953 176.094 -0.063 0.000 1.101 76 V CA 1.119 63.397 62.300 -0.036 0.000 1.123 76 V CB -0.666 31.136 31.823 -0.036 0.000 0.704 76 V HN 0.415 nan 8.190 nan 0.000 0.493 77 R N 0.841 121.305 120.500 -0.059 0.000 2.235 77 R HA 0.044 4.384 4.340 0.001 0.000 0.213 77 R C 0.669 176.946 176.300 -0.038 0.000 1.059 77 R CA 0.967 57.035 56.100 -0.054 0.000 0.997 77 R CB -0.130 30.151 30.300 -0.033 0.000 0.884 77 R HN 0.591 nan 8.270 nan 0.000 0.462 78 D N 0.500 120.880 120.400 -0.032 0.000 2.454 78 D HA 0.075 4.716 4.640 0.001 0.000 0.225 78 D C 0.588 176.875 176.300 -0.021 0.000 1.081 78 D CA -0.226 53.761 54.000 -0.022 0.000 0.864 78 D CB 0.826 41.614 40.800 -0.019 0.000 1.040 78 D HN -0.134 nan 8.370 nan 0.000 0.517 79 R N 2.926 123.416 120.500 -0.017 0.000 2.075 79 R HA -0.118 4.223 4.340 0.001 0.000 0.232 79 R C 1.811 178.116 176.300 0.009 0.000 1.126 79 R CA 1.333 57.430 56.100 -0.005 0.000 0.963 79 R CB -0.046 30.252 30.300 -0.004 0.000 0.858 79 R HN 0.518 nan 8.270 nan 0.000 0.435 80 A N 0.812 123.636 122.820 0.005 0.000 1.927 80 A HA -0.224 4.097 4.320 0.001 0.000 0.220 80 A C 2.300 179.885 177.584 0.001 0.000 1.185 80 A CA 2.104 54.145 52.037 0.008 0.000 0.639 80 A CB -0.749 18.253 19.000 0.003 0.000 0.820 80 A HN 0.528 nan 8.150 nan 0.000 0.451 81 A N -0.973 121.836 122.820 -0.018 0.000 1.968 81 A HA 0.139 4.459 4.320 0.001 0.000 0.217 81 A C 2.201 179.749 177.584 -0.060 0.000 1.169 81 A CA 1.453 53.461 52.037 -0.048 0.000 0.638 81 A CB -0.720 18.239 19.000 -0.069 0.000 0.812 81 A HN 0.369 nan 8.150 nan 0.000 0.446 82 V N -0.127 119.778 119.914 -0.014 0.000 2.261 82 V HA -0.231 3.889 4.120 0.001 0.000 0.246 82 V C 2.781 178.950 176.094 0.126 0.000 1.047 82 V CA 2.425 64.766 62.300 0.069 0.000 1.015 82 V CB -0.900 30.983 31.823 0.101 0.000 0.642 82 V HN 0.545 nan 8.190 nan 0.000 0.446 83 S N -0.800 114.957 115.700 0.093 0.000 2.382 83 S HA -0.215 4.255 4.470 0.001 0.000 0.228 83 S C 2.093 176.752 174.600 0.098 0.000 1.027 83 S CA 1.699 59.968 58.200 0.116 0.000 0.991 83 S CB -0.375 62.878 63.200 0.088 0.000 0.823 83 S HN 0.523 nan 8.310 nan 0.000 0.469 84 R N 1.164 121.693 120.500 0.049 0.000 2.070 84 R HA -0.088 4.252 4.340 0.001 0.000 0.233 84 R C 1.860 178.174 176.300 0.024 0.000 1.137 84 R CA 1.387 57.504 56.100 0.028 0.000 0.945 84 R CB -0.155 30.145 30.300 -0.001 0.000 0.845 84 R HN 0.239 nan 8.270 nan 0.000 0.430 85 E N 0.808 121.003 120.200 -0.008 0.000 2.152 85 E HA -0.163 4.187 4.350 0.001 0.000 0.192 85 E C 1.938 178.631 176.600 0.154 0.000 0.983 85 E CA 0.558 56.955 56.400 -0.006 0.000 0.818 85 E CB -0.308 29.215 29.700 -0.296 0.000 0.758 85 E HN 0.236 nan 8.360 nan 0.000 0.467 86 L N 1.046 122.422 121.223 0.254 0.000 2.083 86 L HA -0.073 4.268 4.340 0.001 0.000 0.209 86 L C 2.129 178.915 176.870 -0.140 0.000 1.083 86 L CA 1.855 56.768 54.840 0.120 0.000 0.752 86 L CB -0.800 41.321 42.059 0.103 0.000 0.899 86 L HN 0.037 nan 8.230 nan 0.000 0.433 87 A N -0.515 122.299 122.820 -0.010 0.000 1.898 87 A HA -0.198 4.122 4.320 0.001 0.000 0.216 87 A C 2.057 179.579 177.584 -0.102 0.000 1.181 87 A CA 1.715 53.754 52.037 0.003 0.000 0.620 87 A CB -0.708 18.358 19.000 0.111 0.000 0.819 87 A HN 0.586 nan 8.150 nan 0.000 0.442 88 N N 0.582 119.225 118.700 -0.094 0.000 2.166 88 N HA -0.111 4.629 4.740 0.001 0.000 0.186 88 N C 1.843 177.095 175.510 -0.430 0.000 1.019 88 N CA 1.584 54.553 53.050 -0.135 0.000 0.856 88 N CB -0.540 37.951 38.487 0.007 0.000 0.993 88 N HN 0.493 nan 8.380 nan 0.000 0.426 89 A N 0.721 123.139 122.820 -0.670 0.000 1.872 89 A HA -0.012 4.309 4.320 0.001 0.000 0.214 89 A C 2.512 179.588 177.584 -0.847 0.000 1.187 89 A CA 1.025 52.288 52.037 -1.291 0.000 0.614 89 A CB -0.722 17.701 19.000 -0.960 0.000 0.826 89 A HN 0.082 nan 8.150 nan 0.000 0.442 90 V N 0.145 119.720 119.914 -0.564 0.000 2.407 90 V HA -0.248 3.872 4.120 0.001 0.000 0.248 90 V C 3.011 178.966 176.094 -0.232 0.000 1.055 90 V CA 1.846 63.898 62.300 -0.413 0.000 1.049 90 V CB -1.211 30.237 31.823 -0.625 0.000 0.662 90 V HN 0.595 nan 8.190 nan 0.000 0.455 91 A N -0.035 122.664 122.820 -0.202 0.000 2.019 91 A HA -0.247 4.073 4.320 0.001 0.000 0.219 91 A C 2.182 179.725 177.584 -0.070 0.000 1.164 91 A CA 2.058 54.041 52.037 -0.090 0.000 0.644 91 A CB -0.366 18.599 19.000 -0.059 0.000 0.805 91 A HN 0.611 nan 8.150 nan 0.000 0.449 92 E N -1.735 118.369 120.200 -0.160 0.000 2.250 92 E HA 0.031 4.381 4.350 0.001 0.000 0.192 92 E C 1.141 177.868 176.600 0.212 0.000 0.986 92 E CA 0.792 57.166 56.400 -0.044 0.000 0.849 92 E CB -0.148 29.451 29.700 -0.168 0.000 0.797 92 E HN 0.465 nan 8.360 nan 0.000 0.482 93 F N -0.985 118.898 119.950 -0.112 0.000 2.653 93 F HA 0.433 4.961 4.527 0.000 0.000 0.288 93 F C 1.875 177.632 175.800 -0.071 0.000 1.121 93 F CA 0.647 58.596 58.000 -0.084 0.000 1.384 93 F CB 0.377 39.312 39.000 -0.108 0.000 1.115 93 F HN 0.220 nan 8.300 nan 0.000 0.599 94 G N 0.754 109.614 108.800 0.100 0.000 2.176 94 G HA2 -0.262 3.698 3.960 0.001 0.000 0.232 94 G HA3 -0.262 3.698 3.960 0.001 0.000 0.232 94 G C 0.384 175.305 174.900 0.036 0.000 0.986 94 G CA 0.380 45.510 45.100 0.050 0.000 0.643 94 G HN 0.393 nan 8.290 nan 0.000 0.522 95 K N -1.184 119.233 120.400 0.028 0.000 2.625 95 K HA 0.660 4.981 4.320 0.001 0.000 0.284 95 K C -2.236 174.357 176.600 -0.012 0.000 0.984 95 K CA -0.893 55.405 56.287 0.019 0.000 0.865 95 K CB 1.546 34.055 32.500 0.016 0.000 1.468 95 K HN 0.505 nan 8.250 nan 0.000 0.407 96 L N 2.403 123.620 121.223 -0.010 0.000 2.476 96 L HA 0.454 4.794 4.340 0.001 0.000 0.269 96 L C -0.816 176.048 176.870 -0.010 0.000 0.965 96 L CA 0.090 54.909 54.840 -0.036 0.000 0.845 96 L CB 1.825 43.830 42.059 -0.091 0.000 1.259 96 L HN 0.796 nan 8.230 nan 0.000 0.403 97 D N 2.849 123.234 120.400 -0.025 0.000 2.597 97 D HA 0.225 4.866 4.640 0.001 0.000 0.261 97 D C -0.305 175.971 176.300 -0.039 0.000 1.023 97 D CA 0.869 54.851 54.000 -0.030 0.000 0.927 97 D CB 1.200 41.977 40.800 -0.039 0.000 1.168 97 D HN 0.262 nan 8.370 nan 0.000 0.491 98 V N 1.802 121.688 119.914 -0.048 0.000 2.638 98 V HA 0.367 4.488 4.120 0.001 0.000 0.306 98 V C -0.262 175.794 176.094 -0.063 0.000 1.052 98 V CA -0.840 61.427 62.300 -0.056 0.000 0.885 98 V CB 2.790 34.574 31.823 -0.064 0.000 0.999 98 V HN -0.226 nan 8.190 nan 0.000 0.424 99 V N 4.813 124.693 119.914 -0.057 0.000 2.384 99 V HA 0.477 4.597 4.120 0.001 0.000 0.287 99 V C -0.330 175.728 176.094 -0.060 0.000 1.020 99 V CA -0.547 61.714 62.300 -0.064 0.000 0.850 99 V CB 1.928 33.727 31.823 -0.041 0.000 0.987 99 V HN 0.635 nan 8.190 nan 0.000 0.436 100 V N 4.517 124.393 119.914 -0.063 0.000 2.304 100 V HA 0.557 4.677 4.120 0.001 0.000 0.278 100 V C 0.551 176.628 176.094 -0.028 0.000 1.018 100 V CA -0.543 61.731 62.300 -0.044 0.000 0.814 100 V CB 1.413 33.221 31.823 -0.025 0.000 1.021 100 V HN 0.929 nan 8.190 nan 0.000 0.440 101 A N 3.665 126.466 122.820 -0.033 0.000 2.650 101 A HA 0.419 4.739 4.320 0.001 0.000 0.320 101 A C 0.800 178.370 177.584 -0.023 0.000 1.466 101 A CA -0.151 51.863 52.037 -0.038 0.000 1.099 101 A CB -0.405 18.559 19.000 -0.059 0.000 1.136 101 A HN 0.888 nan 8.150 nan 0.000 0.532 102 N N 2.036 120.737 118.700 0.002 0.000 2.332 102 N HA 0.200 4.940 4.740 0.001 0.000 0.190 102 N C 0.737 176.252 175.510 0.009 0.000 1.117 102 N CA 0.621 53.687 53.050 0.026 0.000 0.883 102 N CB 0.205 38.740 38.487 0.081 0.000 1.089 102 N HN 0.575 nan 8.380 nan 0.000 0.480 103 A N 0.042 122.861 122.820 -0.001 0.000 2.540 103 A HA 0.518 4.839 4.320 0.001 0.000 0.239 103 A C 0.565 178.147 177.584 -0.004 0.000 1.061 103 A CA 0.698 52.734 52.037 -0.002 0.000 0.758 103 A CB -0.457 18.539 19.000 -0.006 0.000 0.991 103 A HN 0.448 nan 8.150 nan 0.000 0.502 104 G N 0.715 109.530 108.800 0.024 0.000 2.667 104 G HA2 0.568 4.528 3.960 0.001 0.000 0.294 104 G HA3 0.568 4.528 3.960 0.001 0.000 0.294 104 G C -0.812 174.154 174.900 0.111 0.000 1.467 104 G CA -0.145 44.992 45.100 0.061 0.000 0.852 104 G HN 1.488 nan 8.290 nan 0.000 0.521 105 I N -2.201 118.452 120.570 0.138 0.000 2.846 105 I HA 0.825 4.995 4.170 0.001 0.000 0.307 105 I C -0.647 175.636 176.117 0.277 0.000 1.053 105 I CA -1.217 60.176 61.300 0.156 0.000 1.050 105 I CB 2.527 40.536 38.000 0.015 0.000 1.239 105 I HN 0.535 nan 8.210 nan 0.000 0.439 106 C N 5.147 124.586 119.300 0.230 0.000 3.188 106 C HA 0.499 4.959 4.460 0.001 0.000 0.230 106 C C -2.337 172.705 174.990 0.087 0.000 1.239 106 C CA -1.359 57.690 59.018 0.051 0.000 1.494 106 C CB -0.008 27.612 27.740 -0.200 0.000 1.798 106 C HN 0.645 nan 8.230 nan 0.000 0.458 107 P HA 0.160 nan 4.420 nan 0.000 0.225 107 P C -0.116 177.205 177.300 0.036 0.000 1.813 107 P CA 0.329 63.447 63.100 0.032 0.000 1.013 107 P CB -0.111 31.596 31.700 0.011 0.000 1.961 108 L N 0.966 122.216 121.223 0.045 0.000 2.464 108 L HA 0.661 5.002 4.340 0.001 0.000 0.264 108 L C 1.079 177.977 176.870 0.046 0.000 1.199 108 L CA 0.374 55.236 54.840 0.036 0.000 0.818 108 L CB 0.275 42.348 42.059 0.024 0.000 1.102 108 L HN 0.353 nan 8.230 nan 0.000 0.473 109 G N 0.279 109.106 108.800 0.045 0.000 2.350 109 G HA2 0.250 4.211 3.960 0.001 0.000 0.274 109 G HA3 0.250 4.211 3.960 0.001 0.000 0.274 109 G C 0.075 175.001 174.900 0.044 0.000 1.621 109 G CA -0.236 44.916 45.100 0.086 0.000 0.935 109 G HN 0.785 nan 8.290 nan 0.000 0.694 110 A N 2.030 124.935 122.820 0.143 0.000 1.986 110 A HA -0.093 4.227 4.320 0.001 0.000 0.220 110 A C 1.958 179.602 177.584 0.100 0.000 1.171 110 A CA 2.484 54.587 52.037 0.110 0.000 0.640 110 A CB -0.688 18.382 19.000 0.115 0.000 0.811 110 A HN 1.572 nan 8.150 nan 0.000 0.451 111 H N -1.158 117.931 119.070 0.031 0.000 2.535 111 H HA 0.274 4.830 4.556 0.000 0.000 0.273 111 H C 0.571 175.916 175.328 0.029 0.000 0.983 111 H CA 0.017 56.081 56.048 0.027 0.000 1.238 111 H CB -0.798 28.979 29.762 0.026 0.000 1.412 111 H HN 0.379 nan 8.280 nan 0.000 0.562 112 L N 3.373 124.347 121.223 -0.415 0.000 2.452 112 L HA 0.217 4.557 4.340 0.001 0.000 0.267 112 L C -1.622 175.192 176.870 -0.095 0.000 1.188 112 L CA -1.863 52.800 54.840 -0.295 0.000 0.821 112 L CB 0.561 42.439 42.059 -0.302 0.000 1.102 112 L HN 0.132 nan 8.230 nan 0.000 0.470 113 P HA 0.048 nan 4.420 nan 0.000 0.277 113 P C 0.844 178.153 177.300 0.015 0.000 1.271 113 P CA -0.483 62.612 63.100 -0.009 0.000 0.795 113 P CB 0.919 32.619 31.700 0.001 0.000 1.101 114 V N -2.710 117.217 119.914 0.020 0.000 2.688 114 V HA -0.247 3.873 4.120 0.001 0.000 0.256 114 V C 2.513 178.674 176.094 0.112 0.000 1.084 114 V CA 1.975 64.304 62.300 0.049 0.000 1.103 114 V CB -1.798 30.018 31.823 -0.011 0.000 0.688 114 V HN 0.433 nan 8.190 nan 0.000 0.480 115 Q N 1.651 121.498 119.800 0.077 0.000 2.197 115 Q HA -0.140 4.200 4.340 0.001 0.000 0.207 115 Q C 2.159 178.220 176.000 0.103 0.000 0.984 115 Q CA 2.350 58.205 55.803 0.087 0.000 0.869 115 Q CB -0.822 27.947 28.738 0.050 0.000 0.906 115 Q HN 0.762 nan 8.270 nan 0.000 0.426 116 A N -0.667 122.206 122.820 0.089 0.000 1.933 116 A HA -0.136 4.184 4.320 0.001 0.000 0.218 116 A C 1.937 179.610 177.584 0.148 0.000 1.175 116 A CA 1.241 53.329 52.037 0.084 0.000 0.628 116 A CB -0.908 18.118 19.000 0.043 0.000 0.814 116 A HN 0.580 nan 8.150 nan 0.000 0.444 117 F N 1.030 121.013 119.950 0.056 0.000 2.075 117 F HA -0.082 4.445 4.527 0.000 0.000 0.297 117 F C 2.514 178.396 175.800 0.137 0.000 1.113 117 F CA 1.521 59.574 58.000 0.089 0.000 1.218 117 F CB -0.437 38.585 39.000 0.037 0.000 0.984 117 F HN 0.244 nan 8.300 nan 0.000 0.472 118 A N 0.057 123.050 122.820 0.289 0.000 1.902 118 A HA -0.201 4.120 4.320 0.001 0.000 0.217 118 A C 1.956 179.616 177.584 0.126 0.000 1.181 118 A CA 2.046 54.208 52.037 0.209 0.000 0.623 118 A CB -1.077 18.053 19.000 0.216 0.000 0.818 118 A HN 0.483 nan 8.150 nan 0.000 0.443 119 D N 0.026 120.483 120.400 0.095 0.000 2.097 119 D HA -0.042 4.599 4.640 0.001 0.000 0.195 119 D C 2.279 178.605 176.300 0.043 0.000 0.989 119 D CA 1.552 55.587 54.000 0.059 0.000 0.827 119 D CB -0.503 40.322 40.800 0.042 0.000 0.966 119 D HN 0.408 nan 8.370 nan 0.000 0.456 120 A N 0.331 123.179 122.820 0.047 0.000 1.883 120 A HA -0.193 4.127 4.320 0.001 0.000 0.217 120 A C 2.150 179.742 177.584 0.013 0.000 1.186 120 A CA 1.117 53.189 52.037 0.058 0.000 0.624 120 A CB -1.044 18.018 19.000 0.104 0.000 0.822 120 A HN 0.240 nan 8.150 nan 0.000 0.444 121 F N 0.942 120.784 119.950 -0.181 0.000 2.146 121 F HA -0.140 4.388 4.527 0.000 0.000 0.298 121 F C 1.836 177.611 175.800 -0.042 0.000 1.096 121 F CA 1.928 59.831 58.000 -0.161 0.000 1.275 121 F CB -0.096 38.731 39.000 -0.289 0.000 1.008 121 F HN 0.230 nan 8.300 nan 0.000 0.480 122 D N -0.285 120.144 120.400 0.049 0.000 2.117 122 D HA -0.135 4.506 4.640 0.001 0.000 0.198 122 D C 2.495 178.728 176.300 -0.111 0.000 0.982 122 D CA 1.548 55.541 54.000 -0.011 0.000 0.828 122 D CB -0.433 40.393 40.800 0.044 0.000 0.967 122 D HN 0.206 nan 8.370 nan 0.000 0.464 123 V N 1.398 121.261 119.914 -0.085 0.000 2.283 123 V HA -0.161 3.959 4.120 0.001 0.000 0.243 123 V C 1.712 177.719 176.094 -0.144 0.000 1.039 123 V CA 1.675 63.918 62.300 -0.095 0.000 1.016 123 V CB -0.372 31.421 31.823 -0.049 0.000 0.650 123 V HN 0.013 nan 8.190 nan 0.000 0.449 124 D N -1.103 119.207 120.400 -0.149 0.000 2.234 124 D HA -0.051 4.589 4.640 0.001 0.000 0.205 124 D C 1.624 177.783 176.300 -0.236 0.000 0.962 124 D CA 1.021 54.916 54.000 -0.176 0.000 0.855 124 D CB 0.057 40.751 40.800 -0.176 0.000 0.951 124 D HN 0.474 nan 8.370 nan 0.000 0.500 125 F N 0.218 119.823 119.950 -0.576 0.000 2.532 125 F HA 0.068 4.595 4.527 0.001 0.000 0.278 125 F C 1.941 177.383 175.800 -0.597 0.000 0.975 125 F CA 0.293 57.876 58.000 -0.695 0.000 1.292 125 F CB -0.254 38.074 39.000 -1.119 0.000 1.112 125 F HN -0.278 nan 8.300 nan 0.000 0.703 126 V N 0.730 120.266 119.914 -0.630 0.000 2.407 126 V HA -0.171 3.949 4.120 0.001 0.000 0.248 126 V C 2.687 178.511 176.094 -0.450 0.000 1.055 126 V CA 1.948 63.935 62.300 -0.521 0.000 1.049 126 V CB -1.687 30.004 31.823 -0.220 0.000 0.662 126 V HN 0.543 nan 8.190 nan 0.000 0.455 127 G N -0.303 108.293 108.800 -0.340 0.000 2.432 127 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 127 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 127 G C 1.620 176.351 174.900 -0.282 0.000 1.135 127 G CA 1.185 46.139 45.100 -0.244 0.000 0.767 127 G HN 0.404 nan 8.290 nan 0.000 0.550 128 V N 1.346 121.025 119.914 -0.391 0.000 2.379 128 V HA -0.076 4.044 4.120 0.001 0.000 0.245 128 V C 2.762 178.550 176.094 -0.511 0.000 1.044 128 V CA 0.841 62.915 62.300 -0.376 0.000 1.036 128 V CB -0.245 31.362 31.823 -0.361 0.000 0.664 128 V HN 0.240 nan 8.190 nan 0.000 0.453 129 I N 0.966 121.038 120.570 -0.830 0.000 2.163 129 I HA -0.207 3.964 4.170 0.001 0.000 0.243 129 I C 2.283 178.000 176.117 -0.666 0.000 1.085 129 I CA 1.645 62.349 61.300 -0.994 0.000 1.347 129 I CB -1.547 35.778 38.000 -1.125 0.000 1.044 129 I HN 0.381 nan 8.210 nan 0.000 0.408 130 N N 0.449 118.899 118.700 -0.416 0.000 2.188 130 N HA -0.116 4.624 4.740 0.001 0.000 0.184 130 N C 1.845 177.292 175.510 -0.105 0.000 1.018 130 N CA 1.553 54.480 53.050 -0.204 0.000 0.858 130 N CB -0.560 37.844 38.487 -0.138 0.000 0.989 130 N HN 0.342 nan 8.380 nan 0.000 0.426 131 T N 0.889 115.366 114.554 -0.127 0.000 2.674 131 T HA -0.061 4.290 4.350 0.001 0.000 0.265 131 T C 2.155 176.844 174.700 -0.018 0.000 1.039 131 T CA 1.126 63.196 62.100 -0.050 0.000 1.150 131 T CB -0.393 68.434 68.868 -0.068 0.000 0.864 131 T HN -0.033 nan 8.240 nan 0.000 0.427 132 V N 1.043 120.930 119.914 -0.045 0.000 2.307 132 V HA -0.195 3.925 4.120 0.001 0.000 0.245 132 V C 2.240 178.447 176.094 0.188 0.000 1.045 132 V CA 1.690 64.033 62.300 0.071 0.000 1.024 132 V CB -0.756 31.147 31.823 0.134 0.000 0.651 132 V HN 0.670 nan 8.190 nan 0.000 0.449 133 H N -0.173 118.899 119.070 0.004 0.000 2.389 133 H HA -0.059 4.498 4.556 0.001 0.000 0.299 133 H C 2.353 177.695 175.328 0.023 0.000 1.081 133 H CA 0.937 56.992 56.048 0.013 0.000 1.345 133 H CB 0.002 29.757 29.762 -0.011 0.000 1.393 133 H HN 0.473 nan 8.280 nan 0.000 0.520 134 A N 1.237 124.153 122.820 0.160 0.000 1.933 134 A HA -0.133 4.187 4.320 0.001 0.000 0.218 134 A C 2.522 180.230 177.584 0.206 0.000 1.175 134 A CA 1.429 53.556 52.037 0.149 0.000 0.628 134 A CB -0.667 18.417 19.000 0.139 0.000 0.814 134 A HN 0.465 nan 8.150 nan 0.000 0.444 135 A N -0.555 122.371 122.820 0.178 0.000 2.016 135 A HA 0.139 4.459 4.320 0.001 0.000 0.217 135 A C 2.073 179.779 177.584 0.203 0.000 1.162 135 A CA 0.975 53.145 52.037 0.221 0.000 0.662 135 A CB -0.477 18.581 19.000 0.097 0.000 0.812 135 A HN 0.453 nan 8.150 nan 0.000 0.450 136 L N 0.069 121.357 121.223 0.108 0.000 2.021 136 L HA -0.154 4.187 4.340 0.001 0.000 0.215 136 L C -0.406 176.448 176.870 -0.026 0.000 1.074 136 L CA 1.861 56.725 54.840 0.040 0.000 0.760 136 L CB -1.335 40.727 42.059 0.005 0.000 0.889 136 L HN 0.319 nan 8.230 nan 0.000 0.433 137 P HA -0.153 nan 4.420 nan 0.000 0.230 137 P C 0.804 177.914 177.300 -0.316 0.000 1.158 137 P CA 1.297 64.246 63.100 -0.252 0.000 0.769 137 P CB -0.085 31.398 31.700 -0.360 0.000 0.807 138 Y N -0.722 119.568 120.300 -0.016 0.000 2.482 138 Y HA 0.174 4.724 4.550 0.000 0.000 0.270 138 Y C 1.417 177.304 175.900 -0.022 0.000 1.152 138 Y CA -0.254 57.834 58.100 -0.020 0.000 1.292 138 Y CB -0.126 38.318 38.460 -0.027 0.000 1.070 138 Y HN -0.173 nan 8.280 nan 0.000 0.528 139 L N 1.214 122.496 121.223 0.098 0.000 2.312 139 L HA 0.385 4.726 4.340 0.001 0.000 0.281 139 L C 0.374 177.257 176.870 0.021 0.000 1.070 139 L CA -0.540 54.334 54.840 0.056 0.000 0.805 139 L CB 1.237 43.320 42.059 0.040 0.000 1.174 139 L HN 0.061 nan 8.230 nan 0.000 0.434 140 T N -1.383 113.179 114.554 0.013 0.000 2.926 140 T HA 0.283 4.633 4.350 0.001 0.000 0.289 140 T C 0.090 174.783 174.700 -0.011 0.000 1.054 140 T CA -0.779 61.320 62.100 -0.001 0.000 1.015 140 T CB 1.665 70.533 68.868 -0.000 0.000 1.167 140 T HN 0.442 nan 8.240 nan 0.000 0.526 141 S N -0.104 115.587 115.700 -0.015 0.000 2.931 141 S HA 0.327 4.797 4.470 0.001 0.000 0.342 141 S C 1.630 176.209 174.600 -0.036 0.000 1.220 141 S CA 1.327 59.514 58.200 -0.022 0.000 1.045 141 S CB -1.261 61.928 63.200 -0.018 0.000 0.758 141 S HN 2.239 nan 8.310 nan 0.000 0.508 142 G N 2.864 111.635 108.800 -0.049 0.000 2.218 142 G HA2 -0.061 3.899 3.960 0.001 0.000 0.216 142 G HA3 -0.061 3.899 3.960 0.001 0.000 0.216 142 G C 0.327 175.188 174.900 -0.066 0.000 0.994 142 G CA -0.014 45.043 45.100 -0.071 0.000 0.637 142 G HN 1.550 nan 8.290 nan 0.000 0.505 143 A N -0.078 122.715 122.820 -0.045 0.000 2.448 143 A HA 0.698 5.019 4.320 0.001 0.000 0.239 143 A C 0.707 178.264 177.584 -0.045 0.000 1.080 143 A CA 1.286 53.301 52.037 -0.038 0.000 0.779 143 A CB 0.750 19.740 19.000 -0.016 0.000 1.026 143 A HN 1.668 nan 8.150 nan 0.000 0.499 144 S N 0.428 116.100 115.700 -0.046 0.000 2.672 144 S HA 0.588 5.059 4.470 0.001 0.000 0.291 144 S C -0.911 173.666 174.600 -0.039 0.000 1.145 144 S CA -0.530 57.640 58.200 -0.050 0.000 1.013 144 S CB 0.153 63.307 63.200 -0.076 0.000 1.017 144 S HN 0.506 nan 8.310 nan 0.000 0.487 145 I N 5.427 125.982 120.570 -0.025 0.000 2.354 145 I HA 0.506 4.677 4.170 0.001 0.000 0.292 145 I C -0.718 175.386 176.117 -0.021 0.000 0.989 145 I CA -0.602 60.689 61.300 -0.016 0.000 1.188 145 I CB 1.579 39.584 38.000 0.008 0.000 1.342 145 I HN 0.543 nan 8.210 nan 0.000 0.457 146 I N 5.714 126.263 120.570 -0.035 0.000 2.439 146 I HA 0.287 4.457 4.170 0.001 0.000 0.285 146 I C 0.051 176.140 176.117 -0.047 0.000 1.021 146 I CA -0.377 60.893 61.300 -0.051 0.000 1.091 146 I CB 1.917 39.861 38.000 -0.093 0.000 1.242 146 I HN 0.547 nan 8.210 nan 0.000 0.439 147 T N 0.638 115.168 114.554 -0.041 0.000 2.895 147 T HA 0.474 4.825 4.350 0.001 0.000 0.283 147 T C -0.032 174.623 174.700 -0.075 0.000 1.014 147 T CA -0.706 61.370 62.100 -0.041 0.000 1.037 147 T CB 1.579 70.444 68.868 -0.005 0.000 1.006 147 T HN 0.379 nan 8.240 nan 0.000 0.468 148 T N 2.722 117.240 114.554 -0.060 0.000 2.738 148 T HA 0.557 4.908 4.350 0.001 0.000 0.298 148 T C 1.126 175.776 174.700 -0.083 0.000 0.962 148 T CA -0.496 61.567 62.100 -0.061 0.000 0.972 148 T CB 0.883 69.753 68.868 0.003 0.000 0.928 148 T HN 0.882 nan 8.240 nan 0.000 0.474 149 G N 1.640 110.340 108.800 -0.165 0.000 3.086 149 G HA2 0.581 4.541 3.960 0.001 0.000 0.159 149 G HA3 0.581 4.541 3.960 0.001 0.000 0.159 149 G C -0.233 174.747 174.900 0.134 0.000 1.654 149 G CA -0.421 44.642 45.100 -0.062 0.000 1.078 149 G HN 0.842 nan 8.290 nan 0.000 0.558 150 S N -2.691 113.266 115.700 0.428 0.000 2.605 150 S HA 0.124 4.594 4.470 0.001 0.000 0.324 150 S C 0.509 175.256 174.600 0.245 0.000 0.978 150 S CA -0.170 58.206 58.200 0.295 0.000 0.864 150 S CB 0.931 64.277 63.200 0.243 0.000 1.095 150 S HN 0.524 nan 8.310 nan 0.000 0.460 151 V N 4.730 124.758 119.914 0.190 0.000 2.287 151 V HA -0.143 3.977 4.120 0.001 0.000 0.248 151 V C 2.898 179.040 176.094 0.080 0.000 1.053 151 V CA 2.870 65.218 62.300 0.080 0.000 1.027 151 V CB -1.117 30.766 31.823 0.101 0.000 0.646 151 V HN 1.027 nan 8.190 nan 0.000 0.447 152 A N 0.109 123.013 122.820 0.139 0.000 1.908 152 A HA -0.135 4.186 4.320 0.001 0.000 0.218 152 A C 2.415 180.086 177.584 0.145 0.000 1.181 152 A CA 2.033 54.152 52.037 0.137 0.000 0.627 152 A CB -1.294 17.803 19.000 0.162 0.000 0.818 152 A HN 0.555 nan 8.150 nan 0.000 0.445 153 G N 0.039 108.953 108.800 0.189 0.000 2.491 153 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 153 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 153 G C 1.553 176.491 174.900 0.064 0.000 1.180 153 G CA 1.178 46.361 45.100 0.138 0.000 0.774 153 G HN 0.450 nan 8.290 nan 0.000 0.562 154 L N 0.068 121.292 121.223 0.001 0.000 2.046 154 L HA -0.033 4.307 4.340 0.001 0.000 0.208 154 L C 2.919 179.785 176.870 -0.006 0.000 1.077 154 L CA 0.724 55.535 54.840 -0.049 0.000 0.747 154 L CB -0.445 41.511 42.059 -0.171 0.000 0.896 154 L HN 0.211 nan 8.230 nan 0.000 0.432 155 I N 0.231 120.808 120.570 0.012 0.000 2.208 155 I HA -0.291 3.879 4.170 0.001 0.000 0.245 155 I C 2.790 178.927 176.117 0.034 0.000 1.097 155 I CA 1.177 62.490 61.300 0.023 0.000 1.363 155 I CB -0.466 37.554 38.000 0.032 0.000 1.051 155 I HN 0.211 nan 8.210 nan 0.000 0.413 156 A N 0.757 123.608 122.820 0.053 0.000 2.076 156 A HA -0.177 4.143 4.320 0.001 0.000 0.220 156 A C 2.497 180.119 177.584 0.064 0.000 1.160 156 A CA 1.789 53.865 52.037 0.064 0.000 0.653 156 A CB -0.648 18.410 19.000 0.096 0.000 0.801 156 A HN 0.465 nan 8.150 nan 0.000 0.455 157 A N 0.133 122.987 122.820 0.058 0.000 1.835 157 A HA 0.139 4.459 4.320 0.001 0.000 0.215 157 A C 2.564 180.172 177.584 0.041 0.000 1.199 157 A CA 2.239 54.310 52.037 0.057 0.000 0.615 157 A CB -1.343 17.685 19.000 0.045 0.000 0.838 157 A HN 1.201 nan 8.150 nan 0.000 0.444 158 A N -1.238 121.599 122.820 0.028 0.000 1.958 158 A HA 0.112 4.432 4.320 0.001 0.000 0.221 158 A C 1.769 179.367 177.584 0.022 0.000 1.178 158 A CA 2.233 54.283 52.037 0.022 0.000 0.642 158 A CB -1.431 17.578 19.000 0.016 0.000 0.816 158 A HN 1.119 nan 8.150 nan 0.000 0.453 159 Q N 0.480 120.295 119.800 0.026 0.000 2.340 159 Q HA 0.512 4.853 4.340 0.001 0.000 0.249 159 Q C -1.879 174.136 176.000 0.024 0.000 0.957 159 Q CA -1.332 54.485 55.803 0.024 0.000 0.882 159 Q CB -0.959 27.794 28.738 0.025 0.000 1.235 159 Q HN 0.561 nan 8.270 nan 0.000 0.439 167 Q N -0.041 119.778 119.800 0.032 0.000 2.291 167 Q HA 0.328 4.669 4.340 0.001 0.000 0.205 167 Q C 1.000 177.032 176.000 0.053 0.000 0.970 167 Q CA 1.155 56.980 55.803 0.037 0.000 0.876 167 Q CB -0.565 28.195 28.738 0.037 0.000 0.935 167 Q HN 0.868 nan 8.270 nan 0.000 0.455 168 G N 1.167 110.000 108.800 0.054 0.000 2.796 168 G HA2 -0.246 3.714 3.960 0.001 0.000 0.226 168 G HA3 -0.246 3.714 3.960 0.001 0.000 0.226 168 G C -2.082 172.867 174.900 0.082 0.000 1.381 168 G CA -0.332 44.799 45.100 0.051 0.000 0.867 168 G HN 0.203 nan 8.290 nan 0.000 0.552 169 P HA -0.063 nan 4.420 nan 0.000 0.216 169 P C 2.074 179.525 177.300 0.251 0.000 1.153 169 P CA 2.512 65.711 63.100 0.164 0.000 0.858 169 P CB -0.262 31.512 31.700 0.123 0.000 0.789 170 G N -0.549 108.344 108.800 0.155 0.000 2.422 170 G HA2 -0.198 3.763 3.960 0.001 0.000 0.218 170 G HA3 -0.198 3.763 3.960 0.001 0.000 0.218 170 G C 1.776 176.778 174.900 0.169 0.000 1.146 170 G CA 0.907 46.092 45.100 0.142 0.000 0.769 170 G HN 0.374 nan 8.290 nan 0.000 0.547 171 G N 0.976 109.862 108.800 0.143 0.000 2.402 171 G HA2 0.088 4.048 3.960 0.001 0.000 0.216 171 G HA3 0.088 4.048 3.960 0.001 0.000 0.216 171 G C 2.018 177.053 174.900 0.225 0.000 1.162 171 G CA 1.427 46.616 45.100 0.149 0.000 0.777 171 G HN 0.606 nan 8.290 nan 0.000 0.539 172 A N 0.816 123.779 122.820 0.238 0.000 1.930 172 A HA 0.210 4.531 4.320 0.001 0.000 0.217 172 A C 2.666 180.464 177.584 0.357 0.000 1.175 172 A CA 1.933 54.145 52.037 0.292 0.000 0.627 172 A CB -0.900 18.270 19.000 0.284 0.000 0.815 172 A HN 0.488 nan 8.150 nan 0.000 0.443 173 G N -2.020 106.952 108.800 0.287 0.000 2.443 173 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 173 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 173 G C 1.490 176.441 174.900 0.086 0.000 1.131 173 G CA 1.166 46.169 45.100 -0.162 0.000 0.775 173 G HN 0.582 nan 8.290 nan 0.000 0.547 174 Y N 1.905 122.240 120.300 0.059 0.000 2.184 174 Y HA -0.066 4.484 4.550 0.000 0.000 0.290 174 Y C 3.066 179.019 175.900 0.089 0.000 1.129 174 Y CA 1.894 60.032 58.100 0.064 0.000 1.144 174 Y CB -0.077 38.425 38.460 0.071 0.000 0.995 174 Y HN 0.210 nan 8.280 nan 0.000 0.513 175 S N -0.456 115.411 115.700 0.279 0.000 2.355 175 S HA -0.215 4.255 4.470 0.001 0.000 0.222 175 S C 1.721 176.400 174.600 0.131 0.000 1.031 175 S CA 1.382 59.698 58.200 0.194 0.000 0.993 175 S CB -0.859 62.480 63.200 0.231 0.000 0.859 175 S HN 0.661 nan 8.310 nan 0.000 0.453 176 Y N 2.667 123.009 120.300 0.070 0.000 2.145 176 Y HA -0.112 4.439 4.550 0.001 0.000 0.286 176 Y C 2.442 178.363 175.900 0.035 0.000 1.145 176 Y CA 0.869 59.008 58.100 0.064 0.000 1.148 176 Y CB -1.010 37.520 38.460 0.117 0.000 0.981 176 Y HN 0.192 nan 8.280 nan 0.000 0.507 177 A N 0.770 123.556 122.820 -0.057 0.000 1.903 177 A HA -0.247 4.074 4.320 0.001 0.000 0.219 177 A C 2.222 179.647 177.584 -0.265 0.000 1.191 177 A CA 2.251 54.138 52.037 -0.250 0.000 0.638 177 A CB -0.577 18.295 19.000 -0.213 0.000 0.823 177 A HN 0.382 nan 8.150 nan 0.000 0.451 178 K N -0.313 119.940 120.400 -0.244 0.000 2.155 178 K HA -0.094 4.226 4.320 0.001 0.000 0.203 178 K C 2.126 178.696 176.600 -0.049 0.000 1.052 178 K CA 1.470 57.657 56.287 -0.166 0.000 0.948 178 K CB -0.428 31.934 32.500 -0.231 0.000 0.728 178 K HN 0.744 nan 8.250 nan 0.000 0.448 179 Q N 0.432 120.178 119.800 -0.091 0.000 2.079 179 Q HA -0.011 4.330 4.340 0.001 0.000 0.200 179 Q C 2.199 178.120 176.000 -0.132 0.000 0.974 179 Q CA 0.989 56.751 55.803 -0.069 0.000 0.840 179 Q CB -0.093 28.620 28.738 -0.041 0.000 0.898 179 Q HN 0.214 nan 8.270 nan 0.000 0.430 180 L N -0.024 120.987 121.223 -0.352 0.000 2.093 180 L HA -0.145 4.195 4.340 0.001 0.000 0.208 180 L C 2.348 179.199 176.870 -0.031 0.000 1.085 180 L CA 0.631 55.190 54.840 -0.469 0.000 0.755 180 L CB -0.617 40.649 42.059 -1.321 0.000 0.904 180 L HN 0.123 nan 8.230 nan 0.000 0.435 181 V N 0.279 120.251 119.914 0.097 0.000 2.282 181 V HA -0.382 3.739 4.120 0.001 0.000 0.249 181 V C 2.418 178.639 176.094 0.211 0.000 1.057 181 V CA 2.319 64.760 62.300 0.234 0.000 1.032 181 V CB -0.548 31.332 31.823 0.095 0.000 0.645 181 V HN 0.587 nan 8.190 nan 0.000 0.447 182 D N 0.315 120.815 120.400 0.166 0.000 2.078 182 D HA -0.180 4.461 4.640 0.001 0.000 0.193 182 D C 2.325 178.710 176.300 0.143 0.000 0.990 182 D CA 2.187 56.303 54.000 0.193 0.000 0.827 182 D CB 0.061 41.028 40.800 0.278 0.000 0.975 182 D HN 0.578 nan 8.370 nan 0.000 0.451 183 S N -0.600 115.165 115.700 0.109 0.000 2.382 183 S HA -0.219 4.251 4.470 0.001 0.000 0.228 183 S C 2.217 176.889 174.600 0.120 0.000 1.027 183 S CA 0.922 59.175 58.200 0.088 0.000 0.991 183 S CB -1.077 62.156 63.200 0.055 0.000 0.823 183 S HN 0.498 nan 8.310 nan 0.000 0.469 184 Y N 2.999 123.361 120.300 0.103 0.000 2.181 184 Y HA -0.093 4.458 4.550 0.000 0.000 0.288 184 Y C 2.463 178.423 175.900 0.101 0.000 1.146 184 Y CA 1.917 60.109 58.100 0.153 0.000 1.164 184 Y CB -1.030 37.620 38.460 0.317 0.000 0.982 184 Y HN 0.272 nan 8.280 nan 0.000 0.515 185 T N 0.923 115.495 114.554 0.031 0.000 2.788 185 T HA -0.160 4.190 4.350 0.001 0.000 0.268 185 T C 1.702 176.331 174.700 -0.119 0.000 1.044 185 T CA 1.622 63.675 62.100 -0.078 0.000 1.139 185 T CB -0.397 68.500 68.868 0.049 0.000 0.867 185 T HN 0.176 nan 8.240 nan 0.000 0.454 186 L N 0.900 122.091 121.223 -0.052 0.000 2.156 186 L HA 0.020 4.360 4.340 0.001 0.000 0.208 186 L C 2.719 179.547 176.870 -0.071 0.000 1.095 186 L CA 1.370 56.188 54.840 -0.036 0.000 0.770 186 L CB -0.652 41.412 42.059 0.010 0.000 0.914 186 L HN 0.150 nan 8.230 nan 0.000 0.439 187 Q N -0.863 118.871 119.800 -0.109 0.000 2.050 187 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 187 Q C 2.348 178.248 176.000 -0.165 0.000 0.980 187 Q CA 1.396 57.133 55.803 -0.111 0.000 0.840 187 Q CB -0.574 28.111 28.738 -0.088 0.000 0.898 187 Q HN 0.367 nan 8.270 nan 0.000 0.424 188 L N 0.859 121.886 121.223 -0.327 0.000 2.017 188 L HA -0.127 4.213 4.340 0.001 0.000 0.208 188 L C 2.232 179.021 176.870 -0.136 0.000 1.073 188 L CA 2.110 56.779 54.840 -0.285 0.000 0.745 188 L CB -0.818 40.954 42.059 -0.479 0.000 0.894 188 L HN 0.144 nan 8.230 nan 0.000 0.432 189 A N -0.450 122.303 122.820 -0.112 0.000 1.917 189 A HA -0.198 4.122 4.320 0.001 0.000 0.219 189 A C 2.442 180.006 177.584 -0.034 0.000 1.182 189 A CA 2.065 54.071 52.037 -0.051 0.000 0.633 189 A CB -1.241 17.742 19.000 -0.027 0.000 0.819 189 A HN 0.598 nan 8.150 nan 0.000 0.448 190 A N -1.680 121.117 122.820 -0.039 0.000 1.969 190 A HA -0.127 4.193 4.320 0.001 0.000 0.218 190 A C 2.089 179.659 177.584 -0.022 0.000 1.169 190 A CA 1.606 53.630 52.037 -0.022 0.000 0.635 190 A CB -0.324 18.665 19.000 -0.019 0.000 0.810 190 A HN 0.472 nan 8.150 nan 0.000 0.445 191 Q N -0.553 119.225 119.800 -0.036 0.000 2.269 191 Q HA 0.139 4.480 4.340 0.001 0.000 0.201 191 Q C 1.874 177.860 176.000 -0.024 0.000 0.946 191 Q CA 0.822 56.608 55.803 -0.029 0.000 0.877 191 Q CB -0.196 28.521 28.738 -0.035 0.000 0.963 191 Q HN 0.705 nan 8.270 nan 0.000 0.472 192 L N -0.264 120.943 121.223 -0.026 0.000 2.446 192 L HA 0.117 4.457 4.340 0.001 0.000 0.219 192 L C 2.149 179.016 176.870 -0.006 0.000 1.116 192 L CA 0.396 55.226 54.840 -0.017 0.000 0.844 192 L CB -0.364 41.684 42.059 -0.018 0.000 0.970 192 L HN 0.029 nan 8.230 nan 0.000 0.457 193 A N 1.208 124.027 122.820 -0.002 0.000 1.908 193 A HA -0.128 4.193 4.320 0.001 0.000 0.218 193 A C -0.045 177.549 177.584 0.017 0.000 1.181 193 A CA 1.525 53.570 52.037 0.014 0.000 0.627 193 A CB -1.633 17.377 19.000 0.018 0.000 0.818 193 A HN 0.258 nan 8.150 nan 0.000 0.445 194 P HA -0.150 nan 4.420 nan 0.000 0.219 194 P C 1.102 178.408 177.300 0.009 0.000 1.146 194 P CA 1.222 64.328 63.100 0.009 0.000 0.808 194 P CB -0.042 31.659 31.700 0.002 0.000 0.779 195 Q N -1.448 118.355 119.800 0.004 0.000 2.320 195 Q HA 0.145 4.485 4.340 0.001 0.000 0.201 195 Q C 0.179 176.180 176.000 0.001 0.000 0.910 195 Q CA 0.014 55.817 55.803 -0.000 0.000 0.946 195 Q CB -0.141 28.593 28.738 -0.007 0.000 1.062 195 Q HN 0.038 nan 8.270 nan 0.000 0.503 196 S N 0.252 115.959 115.700 0.011 0.000 3.587 196 S HA -0.185 4.285 4.470 0.001 0.000 0.337 196 S C 0.040 174.632 174.600 -0.013 0.000 1.119 196 S CA 0.506 58.712 58.200 0.009 0.000 0.976 196 S CB -1.567 61.636 63.200 0.005 0.000 0.922 196 S HN 0.403 nan 8.310 nan 0.000 0.503 197 I N 1.238 121.802 120.570 -0.009 0.000 2.353 197 I HA 0.389 4.560 4.170 0.001 0.000 0.293 197 I C 0.750 176.860 176.117 -0.012 0.000 0.992 197 I CA -0.425 60.866 61.300 -0.016 0.000 1.268 197 I CB 1.103 39.096 38.000 -0.012 0.000 1.387 197 I HN 0.066 nan 8.210 nan 0.000 0.478 198 R N 4.309 124.798 120.500 -0.019 0.000 2.598 198 R HA 0.860 5.200 4.340 0.001 0.000 0.279 198 R C -0.863 175.432 176.300 -0.009 0.000 0.984 198 R CA -0.808 55.286 56.100 -0.010 0.000 0.999 198 R CB 1.966 32.257 30.300 -0.016 0.000 1.114 198 R HN 0.724 nan 8.270 nan 0.000 0.493 199 A N 2.572 125.392 122.820 -0.001 0.000 2.427 199 A HA 0.542 4.862 4.320 0.001 0.000 0.298 199 A C -1.277 176.317 177.584 0.016 0.000 1.036 199 A CA -0.854 51.181 52.037 -0.002 0.000 0.701 199 A CB 1.250 20.235 19.000 -0.024 0.000 1.250 199 A HN 0.746 nan 8.150 nan 0.000 0.412 200 N N 0.144 118.860 118.700 0.026 0.000 2.416 200 N HA 0.541 5.282 4.740 0.001 0.000 0.276 200 N C -1.776 173.750 175.510 0.026 0.000 1.261 200 N CA -0.464 52.620 53.050 0.057 0.000 0.790 200 N CB 2.478 41.035 38.487 0.117 0.000 1.554 200 N HN 0.564 nan 8.380 nan 0.000 0.481 201 V N 1.665 121.592 119.914 0.023 0.000 2.604 201 V HA 0.586 4.706 4.120 0.001 0.000 0.305 201 V C -0.812 175.210 176.094 -0.120 0.000 1.043 201 V CA -0.611 61.637 62.300 -0.086 0.000 0.888 201 V CB 1.347 33.084 31.823 -0.143 0.000 0.995 201 V HN 0.529 nan 8.190 nan 0.000 0.429 202 I N 6.694 127.150 120.570 -0.190 0.000 2.336 202 I HA 0.468 4.639 4.170 0.001 0.000 0.292 202 I C -0.604 175.381 176.117 -0.220 0.000 0.991 202 I CA -0.582 60.631 61.300 -0.146 0.000 1.227 202 I CB 1.123 39.021 38.000 -0.170 0.000 1.366 202 I HN 0.584 nan 8.210 nan 0.000 0.466 203 H N 6.617 125.747 119.070 0.101 0.000 2.690 203 H HA 0.332 4.889 4.556 0.001 0.000 0.280 203 H C -2.447 172.936 175.328 0.091 0.000 1.138 203 H CA -2.051 54.051 56.048 0.090 0.000 1.241 203 H CB 0.876 30.695 29.762 0.094 0.000 1.394 203 H HN 0.229 nan 8.280 nan 0.000 0.489 204 P HA 0.044 nan 4.420 nan 0.000 0.278 204 P C 0.812 178.200 177.300 0.146 0.000 1.238 204 P CA -0.203 62.977 63.100 0.133 0.000 0.794 204 P CB 1.177 32.936 31.700 0.099 0.000 0.955 205 T N 1.239 115.866 114.554 0.121 0.000 2.900 205 T HA 0.150 4.501 4.350 0.001 0.000 0.326 205 T C 0.367 175.123 174.700 0.093 0.000 1.145 205 T CA -0.495 61.674 62.100 0.115 0.000 0.963 205 T CB -0.342 68.588 68.868 0.103 0.000 1.512 205 T HN 0.255 nan 8.240 nan 0.000 0.552 206 N N 0.844 119.590 118.700 0.076 0.000 2.359 206 N HA 0.152 4.892 4.740 0.001 0.000 0.261 206 N C -0.949 174.557 175.510 -0.006 0.000 1.267 206 N CA 0.190 53.236 53.050 -0.007 0.000 0.864 206 N CB 0.166 38.586 38.487 -0.111 0.000 1.063 206 N HN 0.313 nan 8.380 nan 0.000 0.474 207 V N 2.057 121.925 119.914 -0.076 0.000 2.604 207 V HA 0.195 4.315 4.120 0.001 0.000 0.305 207 V C 0.443 176.375 176.094 -0.270 0.000 1.043 207 V CA -1.092 61.150 62.300 -0.097 0.000 0.888 207 V CB 1.844 33.635 31.823 -0.054 0.000 0.995 207 V HN 0.561 nan 8.190 nan 0.000 0.429 208 N N 3.949 122.401 118.700 -0.414 0.000 2.744 208 N HA 0.140 4.880 4.740 0.001 0.000 0.290 208 N C -0.006 175.286 175.510 -0.363 0.000 1.206 208 N CA 0.335 52.973 53.050 -0.686 0.000 1.119 208 N CB -0.084 37.831 38.487 -0.953 0.000 1.449 208 N HN 1.006 nan 8.380 nan 0.000 0.514 209 T N -2.019 112.363 114.554 -0.287 0.000 2.804 209 T HA 0.308 4.658 4.350 0.001 0.000 0.290 209 T C 0.566 175.154 174.700 -0.187 0.000 1.099 209 T CA -0.772 61.212 62.100 -0.193 0.000 1.011 209 T CB 0.864 69.642 68.868 -0.149 0.000 1.291 209 T HN -0.015 nan 8.240 nan 0.000 0.523 210 D N -0.071 120.240 120.400 -0.148 0.000 2.309 210 D HA -0.076 4.564 4.640 0.001 0.000 0.212 210 D C 1.628 177.706 176.300 -0.370 0.000 0.968 210 D CA 0.839 54.736 54.000 -0.172 0.000 0.882 210 D CB -0.074 40.682 40.800 -0.073 0.000 0.918 210 D HN 0.543 nan 8.370 nan 0.000 0.503 211 M N -0.051 119.346 119.600 -0.337 0.000 2.123 211 M HA -0.125 4.355 4.480 0.001 0.000 0.263 211 M C 2.013 178.042 176.300 -0.451 0.000 1.069 211 M CA 0.993 55.991 55.300 -0.503 0.000 1.133 211 M CB 0.110 32.597 32.600 -0.188 0.000 1.356 211 M HN -0.007 nan 8.290 nan 0.000 0.415 212 L N 1.157 122.203 121.223 -0.295 0.000 2.072 212 L HA -0.065 4.275 4.340 0.001 0.000 0.205 212 L C 0.680 177.470 176.870 -0.134 0.000 1.079 212 L CA 1.449 56.141 54.840 -0.247 0.000 0.752 212 L CB -0.416 41.426 42.059 -0.361 0.000 0.906 212 L HN 0.286 nan 8.230 nan 0.000 0.436 213 N N 1.095 119.720 118.700 -0.124 0.000 3.178 213 N HA 0.094 4.834 4.740 0.001 0.000 0.300 213 N C -0.578 174.776 175.510 -0.260 0.000 1.242 213 N CA 0.469 53.548 53.050 0.048 0.000 1.192 213 N CB -0.206 38.347 38.487 0.110 0.000 1.463 213 N HN 0.384 nan 8.380 nan 0.000 0.539 214 S N -1.803 113.460 115.700 -0.728 0.000 2.549 214 S HA 0.618 5.089 4.470 0.001 0.000 0.280 214 S C 0.966 174.990 174.600 -0.961 0.000 1.109 214 S CA -0.725 57.064 58.200 -0.685 0.000 0.905 214 S CB 2.069 64.826 63.200 -0.739 0.000 1.081 214 S HN 0.175 nan 8.310 nan 0.000 0.477 215 A N 2.097 124.654 122.820 -0.438 0.000 1.917 215 A HA 0.081 4.401 4.320 0.001 0.000 0.219 215 A C -0.695 176.824 177.584 -0.110 0.000 1.182 215 A CA 1.915 53.831 52.037 -0.202 0.000 0.633 215 A CB -2.102 16.917 19.000 0.032 0.000 0.819 215 A HN 0.718 nan 8.150 nan 0.000 0.448 216 P HA -0.100 nan 4.420 nan 0.000 0.219 216 P C 1.602 178.917 177.300 0.024 0.000 1.150 216 P CA 1.227 64.356 63.100 0.049 0.000 0.814 216 P CB -0.100 31.675 31.700 0.124 0.000 0.787 217 M N -1.694 117.855 119.600 -0.085 0.000 2.229 217 M HA -0.124 4.356 4.480 0.001 0.000 0.264 217 M C 1.387 177.869 176.300 0.303 0.000 1.063 217 M CA 1.810 57.148 55.300 0.063 0.000 1.114 217 M CB -1.025 31.561 32.600 -0.022 0.000 1.387 217 M HN -0.141 nan 8.290 nan 0.000 0.420 218 Y N -0.465 119.959 120.300 0.206 0.000 2.242 218 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 218 Y C 2.416 178.402 175.900 0.144 0.000 1.137 218 Y CA 1.107 59.301 58.100 0.157 0.000 1.181 218 Y CB -1.187 37.306 38.460 0.055 0.000 0.989 218 Y HN 0.217 nan 8.280 nan 0.000 0.527 219 R N -0.037 120.610 120.500 0.245 0.000 2.091 219 R HA -0.236 4.104 4.340 0.001 0.000 0.238 219 R C 2.285 178.669 176.300 0.141 0.000 1.136 219 R CA 1.690 57.887 56.100 0.162 0.000 0.959 219 R CB -0.380 29.994 30.300 0.123 0.000 0.856 219 R HN 0.241 nan 8.270 nan 0.000 0.437 220 Q N 0.202 120.088 119.800 0.143 0.000 2.030 220 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 220 Q C 1.561 177.565 176.000 0.006 0.000 0.986 220 Q CA 1.872 57.708 55.803 0.055 0.000 0.843 220 Q CB -0.319 28.432 28.738 0.022 0.000 0.904 220 Q HN 0.317 nan 8.270 nan 0.000 0.420 221 F N -0.160 119.878 119.950 0.147 0.000 2.407 221 F HA 0.064 4.592 4.527 0.001 0.000 0.299 221 F C 0.780 176.625 175.800 0.074 0.000 1.097 221 F CA 0.705 58.791 58.000 0.142 0.000 1.422 221 F CB 0.419 39.556 39.000 0.228 0.000 1.067 221 F HN -0.097 nan 8.300 nan 0.000 0.539 222 R N 0.619 121.242 120.500 0.205 0.000 2.868 222 R HA 0.212 4.552 4.340 0.001 0.000 0.289 222 R C -2.154 174.193 176.300 0.078 0.000 1.443 222 R CA -1.476 54.691 56.100 0.112 0.000 1.651 222 R CB -0.341 30.005 30.300 0.077 0.000 1.242 222 R HN 0.060 nan 8.270 nan 0.000 0.621 223 P HA -0.106 nan 4.420 nan 0.000 0.230 223 P C 0.432 177.753 177.300 0.034 0.000 1.158 223 P CA 0.876 64.002 63.100 0.043 0.000 0.769 223 P CB 0.338 32.054 31.700 0.026 0.000 0.807 224 D N -0.462 119.958 120.400 0.032 0.000 2.347 224 D HA -0.030 4.610 4.640 0.001 0.000 0.215 224 D C 0.629 176.942 176.300 0.022 0.000 0.976 224 D CA 0.347 54.361 54.000 0.024 0.000 0.884 224 D CB -0.171 40.641 40.800 0.021 0.000 0.915 224 D HN 0.238 nan 8.370 nan 0.000 0.526 225 L N 0.593 121.833 121.223 0.028 0.000 2.334 225 L HA 0.291 4.632 4.340 0.001 0.000 0.276 225 L C 1.415 178.302 176.870 0.029 0.000 1.014 225 L CA -0.777 54.078 54.840 0.024 0.000 0.815 225 L CB 2.557 44.628 42.059 0.020 0.000 1.268 225 L HN -0.223 nan 8.230 nan 0.000 0.428 226 E N 1.826 122.038 120.200 0.021 0.000 2.112 226 E HA 0.008 4.358 4.350 0.001 0.000 0.190 226 E C 0.377 176.992 176.600 0.024 0.000 0.979 226 E CA 0.777 57.188 56.400 0.019 0.000 0.814 226 E CB 0.459 30.165 29.700 0.009 0.000 0.762 226 E HN 0.685 nan 8.360 nan 0.000 0.460 227 A N 2.472 125.307 122.820 0.026 0.000 3.258 227 A HA 0.306 4.626 4.320 0.001 0.000 0.318 227 A C -2.499 175.112 177.584 0.046 0.000 0.990 227 A CA -1.116 50.944 52.037 0.038 0.000 0.885 227 A CB 0.262 19.277 19.000 0.025 0.000 1.090 227 A HN -0.001 nan 8.150 nan 0.000 0.479 228 P HA 0.205 nan 4.420 nan 0.000 0.268 228 P C 0.443 177.764 177.300 0.036 0.000 1.205 228 P CA 0.409 63.532 63.100 0.038 0.000 0.771 228 P CB 1.210 32.949 31.700 0.065 0.000 0.858 229 S N 2.230 117.889 115.700 -0.068 0.000 2.686 229 S HA 0.255 4.725 4.470 0.001 0.000 0.270 229 S C 1.442 175.719 174.600 -0.537 0.000 1.194 229 S CA -0.634 57.471 58.200 -0.158 0.000 0.990 229 S CB 1.137 64.256 63.200 -0.135 0.000 1.029 229 S HN 0.512 nan 8.310 nan 0.000 0.560 230 R N 0.228 120.244 120.500 -0.806 0.000 2.094 230 R HA -0.152 4.188 4.340 0.001 0.000 0.239 230 R C 2.420 178.333 176.300 -0.644 0.000 1.137 230 R CA 1.764 57.161 56.100 -1.172 0.000 0.943 230 R CB -1.271 28.644 30.300 -0.641 0.000 0.850 230 R HN 0.835 nan 8.270 nan 0.000 0.433 231 A N 1.219 123.818 122.820 -0.367 0.000 1.917 231 A HA -0.226 4.094 4.320 0.001 0.000 0.219 231 A C 1.682 179.107 177.584 -0.266 0.000 1.182 231 A CA 2.061 53.945 52.037 -0.254 0.000 0.633 231 A CB -0.641 18.265 19.000 -0.156 0.000 0.819 231 A HN 0.469 nan 8.150 nan 0.000 0.448 232 D N 0.084 120.329 120.400 -0.258 0.000 2.104 232 D HA -0.092 4.548 4.640 0.001 0.000 0.194 232 D C 2.220 178.355 176.300 -0.274 0.000 0.994 232 D CA 1.696 55.574 54.000 -0.204 0.000 0.830 232 D CB -0.530 40.188 40.800 -0.137 0.000 0.959 232 D HN 0.453 nan 8.370 nan 0.000 0.452 233 A N 0.626 123.180 122.820 -0.443 0.000 1.930 233 A HA -0.101 4.219 4.320 0.001 0.000 0.217 233 A C 2.142 179.121 177.584 -1.008 0.000 1.175 233 A CA 0.734 52.403 52.037 -0.613 0.000 0.627 233 A CB -0.640 17.965 19.000 -0.658 0.000 0.815 233 A HN 0.227 nan 8.150 nan 0.000 0.443 234 L N -0.255 120.461 121.223 -0.845 0.000 2.265 234 L HA -0.062 4.278 4.340 0.001 0.000 0.215 234 L C 2.029 178.710 176.870 -0.315 0.000 1.117 234 L CA 1.367 55.842 54.840 -0.609 0.000 0.782 234 L CB -0.355 41.533 42.059 -0.284 0.000 0.914 234 L HN 0.406 nan 8.230 nan 0.000 0.441 235 L N -1.137 119.935 121.223 -0.252 0.000 2.217 235 L HA -0.062 4.279 4.340 0.001 0.000 0.211 235 L C 2.378 179.208 176.870 -0.067 0.000 1.107 235 L CA 0.913 55.678 54.840 -0.126 0.000 0.783 235 L CB -0.676 41.327 42.059 -0.095 0.000 0.919 235 L HN 0.346 nan 8.230 nan 0.000 0.442 236 A N -1.177 121.594 122.820 -0.081 0.000 2.063 236 A HA 0.022 4.342 4.320 0.001 0.000 0.211 236 A C 1.850 179.571 177.584 0.228 0.000 1.177 236 A CA -0.067 52.035 52.037 0.108 0.000 0.759 236 A CB -0.281 18.850 19.000 0.218 0.000 0.857 236 A HN 0.165 nan 8.150 nan 0.000 0.468 237 F N 1.009 120.853 119.950 -0.176 0.000 2.085 237 F HA -0.134 4.394 4.527 0.000 0.000 0.299 237 F C -0.464 175.273 175.800 -0.105 0.000 1.096 237 F CA 1.814 59.581 58.000 -0.389 0.000 1.227 237 F CB -2.020 36.767 39.000 -0.355 0.000 0.983 237 F HN 0.208 nan 8.300 nan 0.000 0.482 238 P HA -0.070 nan 4.420 nan 0.000 0.222 238 P C 1.450 178.810 177.300 0.099 0.000 1.147 238 P CA 1.792 64.927 63.100 0.058 0.000 0.790 238 P CB -0.280 31.427 31.700 0.010 0.000 0.780 239 A N -0.816 122.097 122.820 0.155 0.000 2.076 239 A HA -0.185 4.135 4.320 0.001 0.000 0.220 239 A C 2.087 179.768 177.584 0.161 0.000 1.160 239 A CA 1.403 53.530 52.037 0.150 0.000 0.653 239 A CB -1.289 17.812 19.000 0.169 0.000 0.801 239 A HN 0.062 nan 8.150 nan 0.000 0.455 240 M N -0.880 118.854 119.600 0.224 0.000 2.159 240 M HA -0.046 4.434 4.480 0.001 0.000 0.263 240 M C 0.372 176.744 176.300 0.120 0.000 1.063 240 M CA 1.143 56.561 55.300 0.196 0.000 1.110 240 M CB -0.848 31.912 32.600 0.266 0.000 1.374 240 M HN 0.387 nan 8.290 nan 0.000 0.411 241 Q N -1.380 118.476 119.800 0.094 0.000 2.230 241 Q HA 0.468 4.808 4.340 0.001 0.000 0.253 241 Q C 0.811 176.841 176.000 0.049 0.000 0.919 241 Q CA 0.093 55.934 55.803 0.063 0.000 0.908 241 Q CB 1.249 30.012 28.738 0.042 0.000 1.245 241 Q HN 0.222 nan 8.270 nan 0.000 0.437 242 A N 2.582 125.428 122.820 0.042 0.000 1.898 242 A HA 0.052 4.372 4.320 0.001 0.000 0.214 242 A C 0.546 178.143 177.584 0.023 0.000 1.183 242 A CA 0.840 52.896 52.037 0.032 0.000 0.622 242 A CB -0.056 18.962 19.000 0.029 0.000 0.824 242 A HN 0.728 nan 8.150 nan 0.000 0.444 243 M N 1.078 120.691 119.600 0.022 0.000 2.240 243 M HA 0.184 4.664 4.480 0.001 0.000 0.333 243 M C -2.187 174.116 176.300 0.005 0.000 1.110 243 M CA -1.515 53.792 55.300 0.013 0.000 1.173 243 M CB 0.315 32.923 32.600 0.014 0.000 1.458 243 M HN 0.051 nan 8.290 nan 0.000 0.458 244 P HA 0.112 nan 4.420 nan 0.000 0.273 244 P C -0.826 176.453 177.300 -0.035 0.000 1.428 244 P CA 0.146 63.237 63.100 -0.015 0.000 0.995 244 P CB 0.198 31.890 31.700 -0.013 0.000 1.286 245 T N 3.597 118.119 114.554 -0.053 0.000 2.886 245 T HA 0.377 4.727 4.350 0.001 0.000 0.330 245 T C -2.432 172.168 174.700 -0.167 0.000 1.488 245 T CA -1.336 60.696 62.100 -0.114 0.000 1.054 245 T CB 1.730 70.548 68.868 -0.082 0.000 1.348 245 T HN -0.045 nan 8.240 nan 0.000 0.489 246 P HA 0.182 nan 4.420 nan 0.000 0.227 246 P C -0.535 176.544 177.300 -0.369 0.000 1.161 246 P CA 0.787 63.652 63.100 -0.392 0.000 0.788 246 P CB -0.116 31.209 31.700 -0.625 0.000 0.822 247 Y N -3.303 116.962 120.300 -0.057 0.000 2.774 247 Y HA 0.460 5.011 4.550 0.001 0.000 0.346 247 Y C -0.538 175.333 175.900 -0.048 0.000 1.222 247 Y CA -2.415 55.623 58.100 -0.103 0.000 1.088 247 Y CB 0.110 38.451 38.460 -0.198 0.000 1.354 247 Y HN -0.193 nan 8.280 nan 0.000 0.455 248 V N -1.377 118.661 119.914 0.206 0.000 3.234 248 V HA 0.752 4.873 4.120 0.001 0.000 0.317 248 V C -0.221 175.950 176.094 0.127 0.000 1.081 248 V CA -0.826 61.562 62.300 0.145 0.000 1.037 248 V CB 1.651 33.525 31.823 0.086 0.000 1.148 248 V HN 0.775 nan 8.190 nan 0.000 0.453 249 E N 0.473 120.721 120.200 0.079 0.000 2.250 249 E HA 0.556 4.906 4.350 0.001 0.000 0.269 249 E C 1.114 177.715 176.600 0.002 0.000 1.018 249 E CA -0.100 56.313 56.400 0.021 0.000 0.873 249 E CB 1.752 31.473 29.700 0.034 0.000 1.134 249 E HN 0.872 nan 8.360 nan 0.000 0.403 250 A N 1.713 124.514 122.820 -0.032 0.000 1.948 250 A HA -0.247 4.073 4.320 0.001 0.000 0.220 250 A C 2.122 179.720 177.584 0.023 0.000 1.177 250 A CA 2.533 54.553 52.037 -0.029 0.000 0.636 250 A CB -0.763 18.189 19.000 -0.080 0.000 0.815 250 A HN 0.629 nan 8.150 nan 0.000 0.449 251 S N 0.224 115.936 115.700 0.020 0.000 2.383 251 S HA -0.236 4.235 4.470 0.001 0.000 0.229 251 S C 1.493 176.117 174.600 0.040 0.000 1.030 251 S CA 1.500 59.721 58.200 0.035 0.000 1.002 251 S CB -0.654 62.561 63.200 0.025 0.000 0.829 251 S HN 0.596 nan 8.310 nan 0.000 0.467 252 D N 1.758 122.180 120.400 0.037 0.000 2.123 252 D HA -0.073 4.568 4.640 0.001 0.000 0.196 252 D C 2.049 178.358 176.300 0.016 0.000 0.992 252 D CA 1.376 55.395 54.000 0.031 0.000 0.833 252 D CB -0.192 40.633 40.800 0.041 0.000 0.954 252 D HN 0.398 nan 8.370 nan 0.000 0.455 253 I N 1.164 121.761 120.570 0.044 0.000 2.286 253 I HA -0.155 4.015 4.170 0.001 0.000 0.245 253 I C 2.466 178.580 176.117 -0.005 0.000 1.104 253 I CA 0.756 62.082 61.300 0.042 0.000 1.397 253 I CB -1.405 36.687 38.000 0.153 0.000 1.072 253 I HN -0.140 nan 8.210 nan 0.000 0.417 254 S N 1.569 117.349 115.700 0.133 0.000 2.387 254 S HA -0.179 4.291 4.470 0.001 0.000 0.230 254 S C 1.782 176.354 174.600 -0.047 0.000 1.035 254 S CA 1.286 59.526 58.200 0.066 0.000 1.014 254 S CB -0.413 62.907 63.200 0.201 0.000 0.836 254 S HN 0.465 nan 8.310 nan 0.000 0.466 255 N N 1.697 120.383 118.700 -0.023 0.000 2.166 255 N HA -0.022 4.719 4.740 0.001 0.000 0.186 255 N C 1.808 177.283 175.510 -0.058 0.000 1.019 255 N CA 1.351 54.390 53.050 -0.019 0.000 0.856 255 N CB -0.514 37.976 38.487 0.004 0.000 0.993 255 N HN 0.464 nan 8.380 nan 0.000 0.426 256 A N 0.473 123.180 122.820 -0.188 0.000 1.929 256 A HA -0.009 4.311 4.320 0.001 0.000 0.216 256 A C 2.504 179.898 177.584 -0.316 0.000 1.176 256 A CA 0.857 52.646 52.037 -0.414 0.000 0.628 256 A CB -0.613 17.828 19.000 -0.932 0.000 0.816 256 A HN 0.084 nan 8.150 nan 0.000 0.444 257 V N -0.914 118.803 119.914 -0.327 0.000 2.332 257 V HA -0.332 3.788 4.120 0.001 0.000 0.248 257 V C 2.670 178.664 176.094 -0.166 0.000 1.055 257 V CA 2.035 64.146 62.300 -0.315 0.000 1.038 257 V CB -1.121 30.362 31.823 -0.567 0.000 0.651 257 V HN 0.780 nan 8.190 nan 0.000 0.450 258 C N -0.517 118.722 119.300 -0.102 0.000 2.432 258 C HA -0.193 4.267 4.460 0.001 0.000 0.277 258 C C 2.595 177.587 174.990 0.003 0.000 1.249 258 C CA 1.151 60.145 59.018 -0.040 0.000 1.725 258 C CB -1.137 26.601 27.740 -0.003 0.000 2.028 258 C HN 0.653 nan 8.230 nan 0.000 0.477 259 F N 1.413 121.321 119.950 -0.070 0.000 2.065 259 F HA -0.148 4.379 4.527 0.001 0.000 0.298 259 F C 2.001 177.796 175.800 -0.008 0.000 1.112 259 F CA 2.093 60.087 58.000 -0.011 0.000 1.212 259 F CB -0.597 38.437 39.000 0.056 0.000 0.975 259 F HN 0.174 nan 8.300 nan 0.000 0.476 260 L N -0.198 121.000 121.223 -0.043 0.000 2.131 260 L HA -0.166 4.174 4.340 0.001 0.000 0.210 260 L C 2.718 179.482 176.870 -0.177 0.000 1.092 260 L CA 1.035 55.802 54.840 -0.122 0.000 0.759 260 L CB -1.133 40.930 42.059 0.007 0.000 0.903 260 L HN 0.305 nan 8.230 nan 0.000 0.435 261 A N -1.018 121.712 122.820 -0.150 0.000 1.968 261 A HA -0.078 4.242 4.320 0.001 0.000 0.217 261 A C 1.608 179.102 177.584 -0.151 0.000 1.169 261 A CA 0.664 52.622 52.037 -0.132 0.000 0.638 261 A CB -0.261 18.675 19.000 -0.107 0.000 0.812 261 A HN 0.317 nan 8.150 nan 0.000 0.446 262 S N -0.118 115.468 115.700 -0.190 0.000 2.576 262 S HA 0.141 4.611 4.470 0.001 0.000 0.276 262 S C 0.520 174.986 174.600 -0.224 0.000 1.339 262 S CA -0.401 57.688 58.200 -0.184 0.000 1.039 262 S CB 0.361 63.450 63.200 -0.184 0.000 0.902 262 S HN 0.379 nan 8.310 nan 0.000 0.516 263 D N 2.779 123.077 120.400 -0.170 0.000 2.309 263 D HA -0.076 4.565 4.640 0.001 0.000 0.212 263 D C 1.587 177.768 176.300 -0.198 0.000 0.968 263 D CA 0.925 54.820 54.000 -0.174 0.000 0.882 263 D CB -0.084 40.639 40.800 -0.129 0.000 0.918 263 D HN 0.716 nan 8.370 nan 0.000 0.503 264 E N 0.033 120.109 120.200 -0.206 0.000 2.171 264 E HA -0.146 4.204 4.350 0.001 0.000 0.197 264 E C 1.247 177.657 176.600 -0.316 0.000 0.997 264 E CA 1.280 57.559 56.400 -0.202 0.000 0.810 264 E CB 0.006 29.598 29.700 -0.180 0.000 0.738 264 E HN 0.225 nan 8.360 nan 0.000 0.467 265 S N 0.344 115.721 115.700 -0.538 0.000 2.561 265 S HA 0.133 4.604 4.470 0.001 0.000 0.245 265 S C 1.266 175.718 174.600 -0.246 0.000 1.001 265 S CA -0.566 57.335 58.200 -0.497 0.000 1.002 265 S CB 0.056 62.737 63.200 -0.866 0.000 0.805 265 S HN 0.251 nan 8.310 nan 0.000 0.458 266 R N 0.102 120.445 120.500 -0.262 0.000 2.244 266 R HA -0.174 4.167 4.340 0.001 0.000 0.252 266 R C 0.176 176.258 176.300 -0.363 0.000 1.177 266 R CA 1.558 57.452 56.100 -0.344 0.000 1.004 266 R CB -0.716 29.290 30.300 -0.490 0.000 0.873 266 R HN 0.546 nan 8.270 nan 0.000 0.469 267 Y N 0.378 120.664 120.300 -0.023 0.000 2.696 267 Y HA 0.359 4.909 4.550 0.000 0.000 0.260 267 Y C -0.281 175.630 175.900 0.019 0.000 1.165 267 Y CA -0.973 57.126 58.100 -0.001 0.000 1.189 267 Y CB 1.200 39.663 38.460 0.006 0.000 1.180 267 Y HN -0.181 nan 8.280 nan 0.000 0.538 268 V N 0.635 120.624 119.914 0.126 0.000 2.350 268 V HA 0.579 4.700 4.120 0.001 0.000 0.276 268 V C 0.131 176.284 176.094 0.098 0.000 1.028 268 V CA -0.256 62.125 62.300 0.136 0.000 0.860 268 V CB 1.391 33.340 31.823 0.210 0.000 0.990 268 V HN 0.238 nan 8.190 nan 0.000 0.453 269 T N 2.785 117.394 114.554 0.090 0.000 2.889 269 T HA 0.589 4.939 4.350 0.001 0.000 0.315 269 T C 0.626 175.360 174.700 0.057 0.000 1.291 269 T CA 0.664 62.802 62.100 0.065 0.000 1.028 269 T CB 1.515 70.411 68.868 0.047 0.000 1.235 269 T HN 1.557 nan 8.240 nan 0.000 0.491 270 G N 1.737 110.564 108.800 0.045 0.000 2.166 270 G HA2 -0.194 3.766 3.960 0.001 0.000 0.260 270 G HA3 -0.194 3.766 3.960 0.001 0.000 0.260 270 G C -0.012 174.922 174.900 0.057 0.000 0.986 270 G CA 0.511 45.634 45.100 0.039 0.000 0.683 270 G HN 0.984 nan 8.290 nan 0.000 0.527 271 L N 0.451 121.722 121.223 0.080 0.000 2.331 271 L HA 0.591 4.931 4.340 0.001 0.000 0.278 271 L C 0.508 177.455 176.870 0.128 0.000 1.106 271 L CA -0.214 54.678 54.840 0.088 0.000 0.824 271 L CB 0.887 43.002 42.059 0.093 0.000 1.142 271 L HN 0.279 nan 8.230 nan 0.000 0.443 272 Q N 5.740 125.616 119.800 0.126 0.000 2.490 272 Q HA 0.205 4.545 4.340 0.001 0.000 0.226 272 Q C -1.048 175.101 176.000 0.248 0.000 1.132 272 Q CA 0.241 56.171 55.803 0.212 0.000 0.928 272 Q CB 0.438 29.304 28.738 0.214 0.000 1.299 272 Q HN 0.621 nan 8.270 nan 0.000 0.528 273 F N 3.539 123.543 119.950 0.091 0.000 2.451 273 F HA 0.219 4.746 4.527 0.000 0.000 0.356 273 F C 0.020 175.871 175.800 0.085 0.000 1.178 273 F CA -0.920 57.118 58.000 0.064 0.000 1.210 273 F CB 0.291 39.312 39.000 0.036 0.000 1.504 273 F HN 0.172 nan 8.300 nan 0.000 0.598 274 K N 4.334 124.968 120.400 0.391 0.000 2.416 274 K HA 0.253 4.573 4.320 0.001 0.000 0.283 274 K C -0.572 176.222 176.600 0.324 0.000 1.037 274 K CA -0.229 56.242 56.287 0.307 0.000 0.995 274 K CB 1.491 34.097 32.500 0.176 0.000 0.938 274 K HN 0.297 nan 8.250 nan 0.000 0.475 275 V N 4.441 124.496 119.914 0.235 0.000 2.266 275 V HA 0.038 4.158 4.120 0.001 0.000 0.266 275 V C -0.178 175.992 176.094 0.127 0.000 1.036 275 V CA -0.469 61.933 62.300 0.170 0.000 0.828 275 V CB 0.470 32.352 31.823 0.097 0.000 1.081 275 V HN 0.876 nan 8.190 nan 0.000 0.449 276 D N 2.611 123.081 120.400 0.117 0.000 2.527 276 D HA 0.199 4.840 4.640 0.001 0.000 0.224 276 D C 1.094 177.441 176.300 0.079 0.000 1.217 276 D CA 0.267 54.328 54.000 0.101 0.000 0.819 276 D CB 0.730 41.593 40.800 0.104 0.000 1.061 276 D HN 0.596 nan 8.370 nan 0.000 0.515 277 A N 0.309 123.170 122.820 0.069 0.000 2.771 277 A HA 0.047 4.368 4.320 0.001 0.000 0.294 277 A C 1.740 179.352 177.584 0.047 0.000 1.500 277 A CA 1.618 53.686 52.037 0.052 0.000 0.829 277 A CB -2.153 16.874 19.000 0.046 0.000 0.998 277 A HN 1.553 nan 8.150 nan 0.000 0.526 278 G N -3.277 105.553 108.800 0.050 0.000 2.157 278 G HA2 0.094 4.054 3.960 0.001 0.000 0.248 278 G HA3 0.094 4.054 3.960 0.001 0.000 0.248 278 G C 1.425 176.352 174.900 0.045 0.000 0.979 278 G CA 1.209 46.334 45.100 0.041 0.000 0.650 278 G HN 2.249 nan 8.290 nan 0.000 0.529 279 A N 0.129 122.983 122.820 0.057 0.000 1.903 279 A HA -0.061 4.259 4.320 0.001 0.000 0.219 279 A C 2.393 180.006 177.584 0.049 0.000 1.191 279 A CA 2.481 54.556 52.037 0.062 0.000 0.638 279 A CB -0.358 18.690 19.000 0.079 0.000 0.823 279 A HN 0.563 nan 8.150 nan 0.000 0.451 280 M N -0.502 119.124 119.600 0.042 0.000 2.557 280 M HA 0.057 4.537 4.480 0.001 0.000 0.259 280 M C 1.644 177.957 176.300 0.022 0.000 1.086 280 M CA 0.794 56.110 55.300 0.027 0.000 1.096 280 M CB -1.117 31.494 32.600 0.018 0.000 1.424 280 M HN 0.402 nan 8.290 nan 0.000 0.488 281 L N -0.479 120.759 121.223 0.025 0.000 2.465 281 L HA -0.124 4.216 4.340 0.001 0.000 0.224 281 L C 1.928 178.811 176.870 0.021 0.000 1.145 281 L CA 0.666 55.518 54.840 0.020 0.000 0.834 281 L CB -0.471 41.600 42.059 0.019 0.000 0.944 281 L HN 0.264 nan 8.230 nan 0.000 0.451 282 K N -0.413 120.003 120.400 0.027 0.000 2.426 282 K HA 0.128 4.448 4.320 0.001 0.000 0.193 282 K C 0.455 177.069 176.600 0.023 0.000 1.028 282 K CA 0.360 56.663 56.287 0.027 0.000 1.047 282 K CB 0.201 32.723 32.500 0.036 0.000 0.821 282 K HN 0.230 nan 8.250 nan 0.000 0.513 283 F N 0.000 119.962 119.950 0.021 0.000 2.286 283 F HA 0.000 4.527 4.527 0.001 0.000 0.279 283 F CA 0.000 58.010 58.000 0.017 0.000 1.383 283 F CB 0.000 39.011 39.000 0.018 0.000 1.145 283 F HN 0.000 nan 8.300 nan 0.000 0.574