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 1qyv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT XXXXXXXXSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 R N 0.055 120.545 120.500 -0.017 0.000 2.560 2 R HA 0.553 4.900 4.340 0.012 0.000 0.270 2 R C -0.461 175.831 176.300 -0.012 0.000 1.074 2 R CA -0.199 55.877 56.100 -0.040 0.000 1.140 2 R CB 0.769 31.059 30.300 -0.016 0.000 1.073 2 R HN 0.678 nan 8.270 nan 0.000 0.527 3 T N 1.958 116.486 114.554 -0.043 0.000 2.737 3 T HA 0.141 4.498 4.350 0.012 0.000 0.296 3 T C -0.052 174.739 174.700 0.151 0.000 0.922 3 T CA -0.375 61.758 62.100 0.055 0.000 1.079 3 T CB 0.686 69.586 68.868 0.053 0.000 0.892 3 T HN 0.141 nan 8.240 nan 0.000 0.514 4 V N 5.406 125.408 119.914 0.147 0.000 2.461 4 V HA 0.289 4.416 4.120 0.012 0.000 0.275 4 V C 0.221 176.420 176.094 0.175 0.000 1.047 4 V CA -0.444 61.966 62.300 0.184 0.000 0.955 4 V CB 1.127 33.070 31.823 0.201 0.000 0.988 4 V HN 0.636 nan 8.190 nan 0.000 0.471 5 V N 6.635 126.653 119.914 0.172 0.000 2.495 5 V HA 0.534 4.661 4.120 0.012 0.000 0.298 5 V C -0.363 175.792 176.094 0.101 0.000 1.031 5 V CA -0.619 61.736 62.300 0.093 0.000 0.871 5 V CB 1.861 33.700 31.823 0.028 0.000 0.988 5 V HN 0.720 nan 8.190 nan 0.000 0.432 6 L N 6.017 127.239 121.223 -0.002 0.000 2.356 6 L HA 0.723 5.070 4.340 0.012 0.000 0.277 6 L C -1.144 175.660 176.870 -0.110 0.000 0.996 6 L CA -0.244 54.572 54.840 -0.040 0.000 0.822 6 L CB 1.375 43.319 42.059 -0.192 0.000 1.256 6 L HN 0.589 nan 8.230 nan 0.000 0.413 7 I N 3.382 123.904 120.570 -0.079 0.000 2.509 7 I HA 0.432 4.609 4.170 0.012 0.000 0.293 7 I C 0.065 176.135 176.117 -0.079 0.000 1.020 7 I CA -0.546 60.696 61.300 -0.098 0.000 1.088 7 I CB 2.406 40.331 38.000 -0.126 0.000 1.267 7 I HN 0.585 nan 8.210 nan 0.000 0.430 8 T N 0.827 115.340 114.554 -0.068 0.000 2.928 8 T HA 0.600 4.957 4.350 0.012 0.000 0.284 8 T C 0.680 175.358 174.700 -0.037 0.000 1.008 8 T CA -0.143 61.932 62.100 -0.040 0.000 1.057 8 T CB 1.566 70.421 68.868 -0.021 0.000 1.018 8 T HN 1.167 nan 8.240 nan 0.000 0.493 9 G N 0.397 109.182 108.800 -0.025 0.000 2.353 9 G HA2 -0.204 3.763 3.960 0.012 0.000 0.294 9 G HA3 -0.204 3.763 3.960 0.012 0.000 0.294 9 G C 0.421 175.293 174.900 -0.047 0.000 1.077 9 G CA -0.180 44.907 45.100 -0.021 0.000 1.098 9 G HN 1.010 nan 8.290 nan 0.000 0.511 10 C N 0.713 119.972 119.300 -0.068 0.000 2.693 10 C HA 0.318 4.786 4.460 0.012 0.000 0.286 10 C C 2.666 177.589 174.990 -0.112 0.000 1.277 10 C CA 0.620 59.573 59.018 -0.108 0.000 1.705 10 C CB -0.879 26.775 27.740 -0.143 0.000 1.879 10 C HN 1.000 nan 8.230 nan 0.000 0.607 11 S N 1.218 116.875 115.700 -0.071 0.000 2.423 11 S HA -0.006 4.471 4.470 0.012 0.000 0.231 11 S C 0.746 175.310 174.600 -0.059 0.000 1.014 11 S CA 1.087 59.249 58.200 -0.063 0.000 0.965 11 S CB -0.167 63.016 63.200 -0.028 0.000 0.785 11 S HN 0.697 nan 8.310 nan 0.000 0.495 12 S N -1.570 114.105 115.700 -0.041 0.000 2.727 12 S HA 0.720 5.197 4.470 0.012 0.000 0.278 12 S C 0.540 175.157 174.600 0.029 0.000 1.186 12 S CA -0.508 57.684 58.200 -0.012 0.000 0.836 12 S CB 0.617 63.827 63.200 0.017 0.000 1.186 12 S HN 1.552 nan 8.310 nan 0.000 0.499 13 G N 1.001 109.867 108.800 0.111 0.000 2.574 13 G HA2 -0.271 3.696 3.960 0.012 0.000 0.282 13 G HA3 -0.271 3.696 3.960 0.012 0.000 0.282 13 G C 0.661 175.671 174.900 0.184 0.000 1.257 13 G CA 0.401 45.596 45.100 0.157 0.000 0.956 13 G HN 1.211 nan 8.290 nan 0.000 0.560 14 I N 1.441 122.057 120.570 0.078 0.000 2.151 14 I HA -0.144 4.033 4.170 0.012 0.000 0.243 14 I C 3.114 179.171 176.117 -0.100 0.000 1.080 14 I CA 2.144 63.442 61.300 -0.003 0.000 1.339 14 I CB -0.778 37.215 38.000 -0.011 0.000 1.039 14 I HN 0.669 nan 8.210 nan 0.000 0.409 15 G N 0.785 109.524 108.800 -0.103 0.000 2.418 15 G HA2 -0.254 3.713 3.960 0.012 0.000 0.217 15 G HA3 -0.254 3.713 3.960 0.012 0.000 0.217 15 G C 1.761 176.563 174.900 -0.164 0.000 1.158 15 G CA 0.690 45.694 45.100 -0.160 0.000 0.771 15 G HN 0.367 nan 8.290 nan 0.000 0.545 16 L N -0.576 120.567 121.223 -0.133 0.000 2.017 16 L HA -0.090 4.257 4.340 0.012 0.000 0.208 16 L C 2.798 179.499 176.870 -0.282 0.000 1.073 16 L CA 1.563 56.270 54.840 -0.221 0.000 0.745 16 L CB -0.334 41.577 42.059 -0.247 0.000 0.894 16 L HN 0.266 nan 8.230 nan 0.000 0.432 17 H N -0.827 118.158 119.070 -0.142 0.000 2.357 17 H HA -0.168 4.395 4.556 0.011 0.000 0.301 17 H C 2.147 177.366 175.328 -0.182 0.000 1.082 17 H CA 1.835 57.802 56.048 -0.135 0.000 1.342 17 H CB -0.002 29.701 29.762 -0.098 0.000 1.389 17 H HN 0.338 nan 8.280 nan 0.000 0.511 18 L N 1.179 122.310 121.223 -0.153 0.000 2.027 18 L HA -0.060 4.287 4.340 0.012 0.000 0.206 18 L C 2.637 179.358 176.870 -0.248 0.000 1.074 18 L CA 1.744 56.423 54.840 -0.267 0.000 0.745 18 L CB -0.832 40.937 42.059 -0.483 0.000 0.898 18 L HN 0.147 nan 8.230 nan 0.000 0.433 19 A N -0.554 122.124 122.820 -0.238 0.000 1.873 19 A HA -0.225 4.102 4.320 0.012 0.000 0.218 19 A C 2.299 179.759 177.584 -0.207 0.000 1.193 19 A CA 2.966 54.867 52.037 -0.226 0.000 0.629 19 A CB -1.469 17.390 19.000 -0.236 0.000 0.826 19 A HN 0.552 nan 8.150 nan 0.000 0.447 20 V N -2.097 117.697 119.914 -0.199 0.000 2.591 20 V HA -0.089 4.038 4.120 0.012 0.000 0.249 20 V C 2.358 178.387 176.094 -0.108 0.000 1.053 20 V CA 2.163 64.369 62.300 -0.156 0.000 1.068 20 V CB -0.988 30.736 31.823 -0.165 0.000 0.689 20 V HN 0.483 nan 8.190 nan 0.000 0.462 21 R N 1.136 121.570 120.500 -0.110 0.000 2.083 21 R HA -0.038 4.309 4.340 0.012 0.000 0.237 21 R C 2.027 178.260 176.300 -0.112 0.000 1.137 21 R CA 2.228 58.276 56.100 -0.087 0.000 0.951 21 R CB -1.111 29.131 30.300 -0.096 0.000 0.851 21 R HN 0.591 nan 8.270 nan 0.000 0.434 22 L N -0.275 120.823 121.223 -0.207 0.000 2.027 22 L HA -0.009 4.338 4.340 0.012 0.000 0.206 22 L C 2.561 179.408 176.870 -0.039 0.000 1.074 22 L CA 1.373 56.031 54.840 -0.304 0.000 0.745 22 L CB -0.655 41.085 42.059 -0.531 0.000 0.898 22 L HN 0.352 nan 8.230 nan 0.000 0.433 23 A N -0.120 122.667 122.820 -0.055 0.000 1.933 23 A HA -0.182 4.146 4.320 0.012 0.000 0.218 23 A C 2.371 179.974 177.584 0.032 0.000 1.175 23 A CA 1.854 53.891 52.037 0.000 0.000 0.628 23 A CB -0.582 18.385 19.000 -0.056 0.000 0.814 23 A HN 0.505 nan 8.150 nan 0.000 0.444 24 S N -0.460 115.248 115.700 0.013 0.000 2.593 24 S HA 0.086 4.563 4.470 0.012 0.000 0.217 24 S C 0.249 174.880 174.600 0.052 0.000 0.966 24 S CA 0.229 58.445 58.200 0.026 0.000 0.914 24 S CB -0.682 62.521 63.200 0.006 0.000 0.776 24 S HN 0.477 nan 8.310 nan 0.000 0.523 25 D N 3.147 123.605 120.400 0.098 0.000 2.533 25 D HA 0.114 4.761 4.640 0.012 0.000 0.236 25 D C -1.383 174.969 176.300 0.086 0.000 1.137 25 D CA -1.138 52.940 54.000 0.131 0.000 0.867 25 D CB 0.877 41.858 40.800 0.303 0.000 1.170 25 D HN 0.046 nan 8.370 nan 0.000 0.474 26 P HA -0.187 nan 4.420 nan 0.000 0.216 26 P C 1.119 178.432 177.300 0.023 0.000 1.150 26 P CA 1.249 64.370 63.100 0.035 0.000 0.843 26 P CB -0.007 31.710 31.700 0.028 0.000 0.787 27 S N -1.181 114.531 115.700 0.019 0.000 2.515 27 S HA -0.153 4.325 4.470 0.012 0.000 0.231 27 S C 1.052 175.630 174.600 -0.037 0.000 0.987 27 S CA 0.389 58.578 58.200 -0.018 0.000 0.936 27 S CB -1.128 62.046 63.200 -0.044 0.000 0.766 27 S HN 0.226 nan 8.310 nan 0.000 0.528 28 Q N 0.022 119.817 119.800 -0.008 0.000 2.457 28 Q HA -0.170 4.177 4.340 0.012 0.000 0.283 28 Q C 0.717 176.665 176.000 -0.087 0.000 1.234 28 Q CA 0.671 56.466 55.803 -0.013 0.000 0.877 28 Q CB -2.385 26.348 28.738 -0.008 0.000 1.250 28 Q HN 0.664 nan 8.270 nan 0.000 0.481 29 S N -0.811 114.754 115.700 -0.225 0.000 2.436 29 S HA 0.047 4.524 4.470 0.012 0.000 0.228 29 S C 0.307 174.593 174.600 -0.523 0.000 1.014 29 S CA 0.698 58.615 58.200 -0.471 0.000 0.950 29 S CB 0.149 62.802 63.200 -0.913 0.000 0.784 29 S HN 0.346 nan 8.310 nan 0.000 0.504 30 F N 1.524 121.467 119.950 -0.012 0.000 2.450 30 F HA 0.619 5.154 4.527 0.013 0.000 0.332 30 F C 0.015 175.795 175.800 -0.033 0.000 1.093 30 F CA -1.402 56.588 58.000 -0.017 0.000 1.003 30 F CB 1.030 40.015 39.000 -0.025 0.000 1.151 30 F HN -0.277 nan 8.300 nan 0.000 0.474 31 K N 2.107 122.594 120.400 0.146 0.000 2.307 31 K HA 0.662 4.990 4.320 0.012 0.000 0.263 31 K C -1.859 174.726 176.600 -0.025 0.000 0.973 31 K CA -0.433 55.865 56.287 0.018 0.000 0.846 31 K CB 1.249 33.746 32.500 -0.004 0.000 1.100 31 K HN 0.451 nan 8.250 nan 0.000 0.438 32 V N 5.980 125.819 119.914 -0.125 0.000 2.384 32 V HA 0.353 4.480 4.120 0.012 0.000 0.287 32 V C -0.988 174.948 176.094 -0.263 0.000 1.020 32 V CA -0.767 61.455 62.300 -0.130 0.000 0.850 32 V CB 0.830 32.582 31.823 -0.118 0.000 0.987 32 V HN 0.637 nan 8.190 nan 0.000 0.436 33 Y N 3.229 123.512 120.300 -0.029 0.000 2.535 33 Y HA 0.575 5.132 4.550 0.012 0.000 0.349 33 Y C 0.784 176.640 175.900 -0.074 0.000 0.992 33 Y CA -0.372 57.711 58.100 -0.029 0.000 1.248 33 Y CB 1.052 39.507 38.460 -0.007 0.000 1.124 33 Y HN 0.698 nan 8.280 nan 0.000 0.520 34 A N 3.169 125.979 122.820 -0.017 0.000 2.310 34 A HA 0.480 4.808 4.320 0.012 0.000 0.300 34 A C 0.385 177.948 177.584 -0.036 0.000 1.269 34 A CA -0.450 51.536 52.037 -0.084 0.000 0.909 34 A CB -0.306 18.570 19.000 -0.207 0.000 1.144 34 A HN 0.660 nan 8.150 nan 0.000 0.540 35 T N 0.541 115.083 114.554 -0.020 0.000 2.925 35 T HA 0.766 5.123 4.350 0.012 0.000 0.285 35 T C -0.533 174.158 174.700 -0.016 0.000 1.021 35 T CA -0.584 61.518 62.100 0.004 0.000 1.042 35 T CB 0.823 69.704 68.868 0.022 0.000 1.037 35 T HN 0.334 nan 8.240 nan 0.000 0.481 36 L N 1.698 122.922 121.223 0.001 0.000 2.434 36 L HA 0.581 4.928 4.340 0.012 0.000 0.260 36 L C 1.476 178.355 176.870 0.015 0.000 0.983 36 L CA -0.848 53.990 54.840 -0.003 0.000 0.820 36 L CB 2.004 44.058 42.059 -0.009 0.000 1.361 36 L HN 0.685 nan 8.230 nan 0.000 0.410 37 R N 0.188 120.696 120.500 0.014 0.000 2.081 37 R HA -0.016 4.331 4.340 0.012 0.000 0.235 37 R C -0.598 175.716 176.300 0.024 0.000 1.131 37 R CA 1.273 57.386 56.100 0.021 0.000 0.960 37 R CB 0.291 30.603 30.300 0.020 0.000 0.856 37 R HN 0.643 nan 8.270 nan 0.000 0.436 38 D N 0.097 120.511 120.400 0.023 0.000 2.549 38 D HA 0.115 4.762 4.640 0.012 0.000 0.251 38 D C 0.642 176.962 176.300 0.033 0.000 1.153 38 D CA -0.274 53.743 54.000 0.028 0.000 0.861 38 D CB 2.006 42.821 40.800 0.025 0.000 1.207 38 D HN 0.042 nan 8.370 nan 0.000 0.543 39 L N 1.997 123.246 121.223 0.044 0.000 2.353 39 L HA -0.189 4.158 4.340 0.012 0.000 0.220 39 L C 2.394 179.302 176.870 0.063 0.000 1.133 39 L CA 1.077 55.953 54.840 0.061 0.000 0.798 39 L CB -0.281 41.822 42.059 0.074 0.000 0.922 39 L HN 0.327 nan 8.230 nan 0.000 0.445 40 K N -0.147 120.282 120.400 0.048 0.000 2.442 40 K HA -0.124 4.204 4.320 0.012 0.000 0.198 40 K C 1.473 178.100 176.600 0.045 0.000 1.044 40 K CA 1.558 57.872 56.287 0.045 0.000 0.948 40 K CB -0.496 32.024 32.500 0.033 0.000 0.762 40 K HN 0.302 nan 8.250 nan 0.000 0.472 41 T N -1.283 113.294 114.554 0.038 0.000 3.163 41 T HA 0.014 4.371 4.350 0.012 0.000 0.252 41 T C 1.481 176.197 174.700 0.026 0.000 1.056 41 T CA -0.140 61.976 62.100 0.027 0.000 0.947 41 T CB 0.133 69.009 68.868 0.014 0.000 1.016 41 T HN 0.544 nan 8.240 nan 0.000 0.554 42 Q N 0.487 120.322 119.800 0.058 0.000 2.444 42 Q HA 0.231 4.578 4.340 0.012 0.000 0.206 42 Q C 2.096 178.162 176.000 0.111 0.000 0.948 42 Q CA 0.601 56.438 55.803 0.056 0.000 0.946 42 Q CB -0.557 28.271 28.738 0.150 0.000 1.027 42 Q HN 0.480 nan 8.270 nan 0.000 0.513 43 G N 1.855 110.727 108.800 0.120 0.000 2.418 43 G HA2 -0.235 3.732 3.960 0.012 0.000 0.217 43 G HA3 -0.235 3.732 3.960 0.012 0.000 0.217 43 G C 1.560 176.513 174.900 0.087 0.000 1.158 43 G CA 0.479 45.664 45.100 0.141 0.000 0.771 43 G HN 0.285 nan 8.290 nan 0.000 0.545 44 R N -0.695 119.815 120.500 0.017 0.000 2.092 44 R HA 0.033 4.381 4.340 0.012 0.000 0.231 44 R C 2.454 178.704 176.300 -0.084 0.000 1.119 44 R CA 0.909 56.995 56.100 -0.024 0.000 0.970 44 R CB -0.414 29.862 30.300 -0.041 0.000 0.864 44 R HN 0.369 nan 8.270 nan 0.000 0.440 45 L N -0.235 120.897 121.223 -0.151 0.000 2.017 45 L HA -0.134 4.213 4.340 0.012 0.000 0.208 45 L C 1.604 178.290 176.870 -0.306 0.000 1.073 45 L CA 1.765 56.424 54.840 -0.302 0.000 0.745 45 L CB -0.449 41.344 42.059 -0.443 0.000 0.894 45 L HN 0.179 nan 8.230 nan 0.000 0.432 46 W N 0.114 121.383 121.300 -0.050 0.000 2.402 46 W HA -0.134 4.534 4.660 0.014 0.000 0.286 46 W C 2.628 179.123 176.519 -0.041 0.000 1.221 46 W CA 1.106 58.426 57.345 -0.042 0.000 1.257 46 W CB -0.089 29.353 29.460 -0.030 0.000 1.120 46 W HN 0.294 nan 8.180 nan 0.000 0.551 47 E N 0.607 120.902 120.200 0.158 0.000 2.110 47 E HA -0.213 4.144 4.350 0.012 0.000 0.193 47 E C 2.233 178.854 176.600 0.034 0.000 0.988 47 E CA 1.422 57.873 56.400 0.084 0.000 0.804 47 E CB -0.177 29.551 29.700 0.046 0.000 0.745 47 E HN 0.192 nan 8.360 nan 0.000 0.458 48 A N 1.148 123.953 122.820 -0.026 0.000 1.929 48 A HA 0.007 4.334 4.320 0.012 0.000 0.216 48 A C 2.374 179.930 177.584 -0.048 0.000 1.176 48 A CA 1.474 53.469 52.037 -0.070 0.000 0.628 48 A CB -0.606 18.290 19.000 -0.174 0.000 0.816 48 A HN 0.396 nan 8.150 nan 0.000 0.444 49 A N 0.145 122.942 122.820 -0.039 0.000 1.883 49 A HA -0.191 4.136 4.320 0.012 0.000 0.217 49 A C 2.195 179.819 177.584 0.066 0.000 1.186 49 A CA 2.151 54.188 52.037 -0.000 0.000 0.624 49 A CB -0.460 18.553 19.000 0.022 0.000 0.822 49 A HN 0.503 nan 8.150 nan 0.000 0.444 50 R N -0.023 120.539 120.500 0.104 0.000 2.081 50 R HA -0.011 4.336 4.340 0.012 0.000 0.235 50 R C 2.111 178.437 176.300 0.042 0.000 1.131 50 R CA 1.798 57.946 56.100 0.080 0.000 0.960 50 R CB -0.666 29.684 30.300 0.083 0.000 0.856 50 R HN 0.385 nan 8.270 nan 0.000 0.436 51 A N 0.150 122.988 122.820 0.029 0.000 2.019 51 A HA -0.032 4.295 4.320 0.012 0.000 0.219 51 A C 1.854 179.445 177.584 0.012 0.000 1.164 51 A CA 1.174 53.220 52.037 0.016 0.000 0.644 51 A CB -0.319 18.686 19.000 0.008 0.000 0.805 51 A HN 0.372 nan 8.150 nan 0.000 0.449 52 L N -1.371 119.857 121.223 0.008 0.000 2.628 52 L HA 0.317 4.664 4.340 0.012 0.000 0.229 52 L C 1.220 178.098 176.870 0.015 0.000 1.137 52 L CA 0.234 55.078 54.840 0.007 0.000 0.909 52 L CB -0.149 41.907 42.059 -0.005 0.000 1.137 52 L HN 0.464 nan 8.230 nan 0.000 0.470 53 A N -0.677 122.157 122.820 0.023 0.000 2.687 53 A HA -0.233 4.094 4.320 0.012 0.000 0.299 53 A C 0.571 178.175 177.584 0.032 0.000 1.497 53 A CA 0.244 52.298 52.037 0.028 0.000 0.751 53 A CB -2.743 16.269 19.000 0.021 0.000 1.048 53 A HN 0.442 nan 8.150 nan 0.000 0.464 54 C N 1.123 120.447 119.300 0.040 0.000 2.633 54 C HA 0.412 4.879 4.460 0.012 0.000 0.415 54 C C -0.977 174.045 174.990 0.053 0.000 1.393 54 C CA -0.287 58.756 59.018 0.042 0.000 1.700 54 C CB -0.426 27.339 27.740 0.042 0.000 2.541 54 C HN 0.680 nan 8.230 nan 0.000 0.603 55 P HA 0.164 nan 4.420 nan 0.000 0.269 55 P C -2.445 174.881 177.300 0.044 0.000 1.209 55 P CA -0.891 62.230 63.100 0.034 0.000 0.776 55 P CB -0.285 31.429 31.700 0.024 0.000 0.876 56 P HA 0.040 nan 4.420 nan 0.000 0.263 56 P C 1.023 178.340 177.300 0.029 0.000 1.195 56 P CA 1.168 64.288 63.100 0.033 0.000 0.762 56 P CB -0.052 31.655 31.700 0.011 0.000 0.799 57 G N 2.749 111.571 108.800 0.037 0.000 2.199 57 G HA2 -0.316 3.652 3.960 0.012 0.000 0.254 57 G HA3 -0.316 3.652 3.960 0.012 0.000 0.254 57 G C 1.166 176.063 174.900 -0.006 0.000 0.982 57 G CA 0.528 45.637 45.100 0.015 0.000 0.632 57 G HN 0.606 nan 8.290 nan 0.000 0.529 58 S N -1.309 114.397 115.700 0.011 0.000 2.436 58 S HA 0.514 4.991 4.470 0.012 0.000 0.228 58 S C 0.670 175.241 174.600 -0.048 0.000 1.014 58 S CA 1.235 59.431 58.200 -0.006 0.000 0.950 58 S CB 0.433 63.645 63.200 0.020 0.000 0.784 58 S HN 1.217 nan 8.310 nan 0.000 0.504 59 L N 1.890 123.096 121.223 -0.029 0.000 2.409 59 L HA 0.649 4.996 4.340 0.012 0.000 0.272 59 L C -1.593 175.283 176.870 0.010 0.000 0.980 59 L CA -0.317 54.475 54.840 -0.079 0.000 0.826 59 L CB 1.963 43.952 42.059 -0.116 0.000 1.268 59 L HN -0.004 nan 8.230 nan 0.000 0.407 60 E N 2.302 122.439 120.200 -0.104 0.000 2.293 60 E HA 0.583 4.940 4.350 0.012 0.000 0.270 60 E C -0.903 175.727 176.600 0.051 0.000 0.879 60 E CA -0.528 55.894 56.400 0.036 0.000 0.756 60 E CB 2.129 31.797 29.700 -0.054 0.000 1.208 60 E HN 0.625 nan 8.360 nan 0.000 0.428 61 T N -0.200 114.462 114.554 0.181 0.000 2.859 61 T HA 0.784 5.141 4.350 0.012 0.000 0.281 61 T C 0.171 174.970 174.700 0.163 0.000 1.005 61 T CA -0.743 61.431 62.100 0.123 0.000 1.025 61 T CB 0.685 69.639 68.868 0.144 0.000 0.977 61 T HN 0.245 nan 8.240 nan 0.000 0.458 62 L N 1.686 122.987 121.223 0.129 0.000 2.388 62 L HA 0.518 4.865 4.340 0.012 0.000 0.264 62 L C 0.082 177.000 176.870 0.080 0.000 0.998 62 L CA -1.158 53.754 54.840 0.120 0.000 0.817 62 L CB 2.443 44.577 42.059 0.125 0.000 1.338 62 L HN 0.694 nan 8.230 nan 0.000 0.414 63 Q N 2.888 122.730 119.800 0.070 0.000 2.304 63 Q HA 0.506 4.853 4.340 0.012 0.000 0.260 63 Q C -1.378 174.651 176.000 0.048 0.000 0.965 63 Q CA -0.100 55.735 55.803 0.053 0.000 0.898 63 Q CB 1.160 29.927 28.738 0.049 0.000 1.196 63 Q HN 0.554 nan 8.270 nan 0.000 0.402 64 L N 4.531 125.779 121.223 0.041 0.000 2.611 64 L HA 0.311 4.658 4.340 0.012 0.000 0.263 64 L C -1.849 175.043 176.870 0.036 0.000 0.969 64 L CA -0.562 54.304 54.840 0.043 0.000 0.894 64 L CB 1.695 43.784 42.059 0.049 0.000 1.229 64 L HN 0.644 nan 8.230 nan 0.000 0.416 65 D N 3.440 123.861 120.400 0.035 0.000 2.412 65 D HA 0.188 4.835 4.640 0.012 0.000 0.224 65 D C 1.115 177.436 176.300 0.034 0.000 1.093 65 D CA -0.446 53.573 54.000 0.031 0.000 0.850 65 D CB 1.854 42.670 40.800 0.027 0.000 1.046 65 D HN 0.354 nan 8.370 nan 0.000 0.507 66 V N 2.741 122.676 119.914 0.035 0.000 3.026 66 V HA -0.105 4.022 4.120 0.012 0.000 0.265 66 V C 1.728 177.842 176.094 0.033 0.000 1.121 66 V CA 1.016 63.339 62.300 0.038 0.000 1.142 66 V CB -0.769 31.076 31.823 0.037 0.000 0.730 66 V HN 0.431 nan 8.190 nan 0.000 0.503 67 R N 0.925 121.442 120.500 0.028 0.000 2.280 67 R HA 0.099 4.446 4.340 0.012 0.000 0.207 67 R C 0.362 176.675 176.300 0.021 0.000 1.043 67 R CA 0.902 57.017 56.100 0.024 0.000 1.006 67 R CB -0.106 30.207 30.300 0.023 0.000 0.885 67 R HN 0.596 nan 8.270 nan 0.000 0.467 68 D N -0.415 119.999 120.400 0.023 0.000 2.549 68 D HA 0.057 4.704 4.640 0.012 0.000 0.251 68 D C 0.661 176.973 176.300 0.019 0.000 1.153 68 D CA -0.401 53.610 54.000 0.019 0.000 0.861 68 D CB 1.535 42.346 40.800 0.018 0.000 1.207 68 D HN -0.050 nan 8.370 nan 0.000 0.543 69 S N 3.544 119.252 115.700 0.013 0.000 2.419 69 S HA -0.180 4.297 4.470 0.012 0.000 0.235 69 S C 1.504 176.104 174.600 0.000 0.000 1.019 69 S CA 0.739 58.943 58.200 0.007 0.000 0.982 69 S CB -0.064 63.135 63.200 -0.001 0.000 0.789 69 S HN 0.500 nan 8.310 nan 0.000 0.490 70 K N 1.076 121.478 120.400 0.002 0.000 2.103 70 K HA 0.040 4.367 4.320 0.012 0.000 0.204 70 K C 2.549 179.152 176.600 0.006 0.000 1.052 70 K CA 1.138 57.424 56.287 -0.001 0.000 0.945 70 K CB -0.345 32.156 32.500 0.001 0.000 0.722 70 K HN 0.425 nan 8.250 nan 0.000 0.443 71 S N 0.689 116.398 115.700 0.016 0.000 2.383 71 S HA -0.088 4.389 4.470 0.012 0.000 0.227 71 S C 2.021 176.642 174.600 0.036 0.000 1.026 71 S CA 0.800 59.015 58.200 0.025 0.000 0.981 71 S CB -0.095 63.122 63.200 0.029 0.000 0.818 71 S HN 0.046 nan 8.310 nan 0.000 0.472 72 V N 2.125 122.064 119.914 0.040 0.000 2.261 72 V HA -0.121 4.006 4.120 0.012 0.000 0.246 72 V C 2.917 179.028 176.094 0.027 0.000 1.047 72 V CA 1.847 64.190 62.300 0.070 0.000 1.015 72 V CB -1.355 30.512 31.823 0.073 0.000 0.642 72 V HN 0.610 nan 8.190 nan 0.000 0.446 73 A N -0.191 122.615 122.820 -0.024 0.000 1.933 73 A HA -0.065 4.262 4.320 0.012 0.000 0.218 73 A C 2.365 179.920 177.584 -0.048 0.000 1.175 73 A CA 1.963 53.957 52.037 -0.071 0.000 0.628 73 A CB -0.667 18.294 19.000 -0.064 0.000 0.814 73 A HN 0.574 nan 8.150 nan 0.000 0.444 74 A N -0.339 122.472 122.820 -0.015 0.000 1.968 74 A HA 0.268 4.595 4.320 0.012 0.000 0.217 74 A C 2.418 180.005 177.584 0.004 0.000 1.169 74 A CA 1.711 53.745 52.037 -0.006 0.000 0.638 74 A CB -0.758 18.246 19.000 0.007 0.000 0.812 74 A HN 0.941 nan 8.150 nan 0.000 0.446 75 A N -0.209 122.628 122.820 0.027 0.000 1.929 75 A HA -0.090 4.237 4.320 0.012 0.000 0.216 75 A C 2.211 179.815 177.584 0.033 0.000 1.176 75 A CA 1.457 53.519 52.037 0.042 0.000 0.628 75 A CB -0.469 18.576 19.000 0.075 0.000 0.816 75 A HN 0.534 nan 8.150 nan 0.000 0.444 76 R N 0.170 120.702 120.500 0.053 0.000 2.091 76 R HA -0.179 4.168 4.340 0.012 0.000 0.238 76 R C 1.831 178.090 176.300 -0.067 0.000 1.136 76 R CA 1.880 57.978 56.100 -0.004 0.000 0.959 76 R CB -0.278 29.816 30.300 -0.342 0.000 0.856 76 R HN 0.677 nan 8.270 nan 0.000 0.437 77 E N -0.259 119.902 120.200 -0.066 0.000 2.204 77 E HA -0.128 4.229 4.350 0.012 0.000 0.194 77 E C 1.829 178.404 176.600 -0.043 0.000 0.989 77 E CA 0.541 56.909 56.400 -0.053 0.000 0.824 77 E CB 0.060 29.737 29.700 -0.040 0.000 0.756 77 E HN 0.253 nan 8.360 nan 0.000 0.477 78 R N 0.770 121.242 120.500 -0.046 0.000 2.316 78 R HA 0.017 4.364 4.340 0.012 0.000 0.202 78 R C 0.278 176.508 176.300 -0.117 0.000 1.029 78 R CA 0.242 56.321 56.100 -0.034 0.000 1.018 78 R CB -0.106 30.198 30.300 0.007 0.000 0.888 78 R HN 0.025 nan 8.270 nan 0.000 0.471 79 V N 3.062 122.832 119.914 -0.239 0.000 2.341 79 V HA -0.042 4.085 4.120 0.012 0.000 0.248 79 V C 1.854 177.914 176.094 -0.056 0.000 1.107 79 V CA 0.402 62.468 62.300 -0.390 0.000 1.069 79 V CB 0.400 31.998 31.823 -0.375 0.000 1.177 79 V HN 0.372 nan 8.190 nan 0.000 0.492 80 T N 1.307 115.914 114.554 0.089 0.000 2.849 80 T HA -0.209 4.148 4.350 0.012 0.000 0.270 80 T C 1.338 176.093 174.700 0.092 0.000 1.066 80 T CA 1.387 63.548 62.100 0.102 0.000 1.130 80 T CB -0.140 68.811 68.868 0.139 0.000 0.864 80 T HN 0.574 nan 8.240 nan 0.000 0.481 81 E N 1.443 121.717 120.200 0.123 0.000 2.338 81 E HA 0.271 4.628 4.350 0.012 0.000 0.197 81 E C 1.716 178.356 176.600 0.067 0.000 1.007 81 E CA 0.687 57.147 56.400 0.099 0.000 0.849 81 E CB -0.860 28.918 29.700 0.131 0.000 0.774 81 E HN 0.713 nan 8.360 nan 0.000 0.506 82 G N 1.166 109.995 108.800 0.048 0.000 2.160 82 G HA2 -0.370 3.597 3.960 0.012 0.000 0.251 82 G HA3 -0.370 3.597 3.960 0.012 0.000 0.251 82 G C 0.060 174.987 174.900 0.045 0.000 1.008 82 G CA 0.597 45.717 45.100 0.032 0.000 0.724 82 G HN 0.412 nan 8.290 nan 0.000 0.514 83 R N -2.557 117.984 120.500 0.068 0.000 2.690 83 R HA 0.692 5.039 4.340 0.012 0.000 0.269 83 R C -1.792 174.577 176.300 0.115 0.000 1.037 83 R CA -1.026 55.127 56.100 0.088 0.000 0.877 83 R CB 1.320 31.667 30.300 0.078 0.000 1.255 83 R HN 0.421 nan 8.270 nan 0.000 0.467 84 V N 2.239 122.234 119.914 0.135 0.000 2.443 84 V HA 0.215 4.342 4.120 0.012 0.000 0.293 84 V C -0.270 175.884 176.094 0.099 0.000 1.021 84 V CA -0.551 61.819 62.300 0.116 0.000 0.848 84 V CB 1.697 33.577 31.823 0.094 0.000 0.998 84 V HN 0.901 nan 8.190 nan 0.000 0.424 85 D N 2.676 123.135 120.400 0.098 0.000 2.183 85 D HA 0.042 4.689 4.640 0.012 0.000 0.205 85 D C 0.321 176.675 176.300 0.090 0.000 0.962 85 D CA 1.310 55.368 54.000 0.097 0.000 0.849 85 D CB 0.992 41.856 40.800 0.106 0.000 0.978 85 D HN 0.336 nan 8.370 nan 0.000 0.488 86 V N 2.059 122.018 119.914 0.075 0.000 2.482 86 V HA 0.247 4.374 4.120 0.012 0.000 0.295 86 V C -0.733 175.353 176.094 -0.012 0.000 1.026 86 V CA -0.882 61.449 62.300 0.052 0.000 0.856 86 V CB 2.382 34.248 31.823 0.071 0.000 1.001 86 V HN -0.059 nan 8.190 nan 0.000 0.424 87 L N 6.779 127.977 121.223 -0.042 0.000 2.296 87 L HA 0.768 5.115 4.340 0.012 0.000 0.286 87 L C -0.596 176.234 176.870 -0.066 0.000 1.023 87 L CA -0.012 54.749 54.840 -0.132 0.000 0.812 87 L CB 1.804 43.749 42.059 -0.190 0.000 1.223 87 L HN 0.430 nan 8.230 nan 0.000 0.421 88 V N 4.901 124.771 119.914 -0.073 0.000 2.326 88 V HA 0.265 4.392 4.120 0.012 0.000 0.281 88 V C -0.417 175.666 176.094 -0.019 0.000 1.015 88 V CA -0.537 61.761 62.300 -0.003 0.000 0.823 88 V CB 1.120 32.937 31.823 -0.011 0.000 1.009 88 V HN 0.872 nan 8.190 nan 0.000 0.436 89 C N 4.578 123.887 119.300 0.015 0.000 2.192 89 C HA 0.271 4.738 4.460 0.012 0.000 0.337 89 C C 1.547 176.567 174.990 0.050 0.000 1.103 89 C CA -0.262 58.765 59.018 0.014 0.000 1.581 89 C CB -1.190 26.558 27.740 0.014 0.000 2.070 89 C HN 1.007 nan 8.230 nan 0.000 0.485 90 N N 1.586 120.308 118.700 0.036 0.000 2.297 90 N HA 0.149 4.896 4.740 0.012 0.000 0.208 90 N C 0.788 176.324 175.510 0.043 0.000 1.176 90 N CA 0.132 53.214 53.050 0.053 0.000 0.882 90 N CB 0.149 38.639 38.487 0.006 0.000 1.134 90 N HN 0.662 nan 8.380 nan 0.000 0.489 91 A N 0.096 122.932 122.820 0.027 0.000 2.584 91 A HA 0.492 4.819 4.320 0.012 0.000 0.239 91 A C 0.631 178.247 177.584 0.052 0.000 1.043 91 A CA 0.851 52.907 52.037 0.031 0.000 0.756 91 A CB -0.580 18.435 19.000 0.024 0.000 0.963 91 A HN 0.443 nan 8.150 nan 0.000 0.511 92 G N 0.385 109.223 108.800 0.064 0.000 2.601 92 G HA2 0.544 4.511 3.960 0.012 0.000 0.291 92 G HA3 0.544 4.511 3.960 0.012 0.000 0.291 92 G C -1.425 173.535 174.900 0.101 0.000 1.456 92 G CA -0.787 44.369 45.100 0.093 0.000 0.804 92 G HN 0.761 nan 8.290 nan 0.000 0.499 93 L N 0.218 121.519 121.223 0.130 0.000 2.370 93 L HA 0.769 5.116 4.340 0.012 0.000 0.266 93 L C 0.783 177.767 176.870 0.190 0.000 1.002 93 L CA -0.949 53.963 54.840 0.120 0.000 0.818 93 L CB 2.374 44.492 42.059 0.098 0.000 1.325 93 L HN 0.794 nan 8.230 nan 0.000 0.418 94 G N 1.262 110.112 108.800 0.082 0.000 2.521 94 G HA2 0.694 4.661 3.960 0.012 0.000 0.323 94 G HA3 0.694 4.661 3.960 0.012 0.000 0.323 94 G C -1.661 173.263 174.900 0.041 0.000 1.211 94 G CA -0.369 44.714 45.100 -0.027 0.000 0.979 94 G HN 0.351 nan 8.290 nan 0.000 0.490 95 L N -0.161 121.080 121.223 0.030 0.000 2.639 95 L HA 0.606 4.953 4.340 0.012 0.000 0.264 95 L C -1.732 175.169 176.870 0.052 0.000 0.948 95 L CA -0.531 54.344 54.840 0.059 0.000 0.912 95 L CB 1.785 43.900 42.059 0.092 0.000 1.294 95 L HN 0.472 nan 8.230 nan 0.000 0.412 96 L N 4.486 125.743 121.223 0.055 0.000 2.386 96 L HA 1.069 5.416 4.340 0.012 0.000 0.271 96 L C 0.014 176.919 176.870 0.059 0.000 0.993 96 L CA 0.639 55.540 54.840 0.100 0.000 0.819 96 L CB 1.907 44.069 42.059 0.172 0.000 1.294 96 L HN 0.828 nan 8.230 nan 0.000 0.414 97 G N 3.349 112.112 108.800 -0.060 0.000 2.361 97 G HA2 0.162 4.129 3.960 0.012 0.000 0.305 97 G HA3 0.162 4.129 3.960 0.012 0.000 0.305 97 G C -3.313 171.472 174.900 -0.192 0.000 1.367 97 G CA -1.009 43.788 45.100 -0.505 0.000 0.951 97 G HN 0.379 nan 8.290 nan 0.000 0.615 98 P HA 0.195 nan 4.420 nan 0.000 0.262 98 P C 1.284 178.572 177.300 -0.020 0.000 1.182 98 P CA -0.362 62.763 63.100 0.041 0.000 0.761 98 P CB 0.848 32.563 31.700 0.025 0.000 0.795 99 L N 4.522 125.727 121.223 -0.030 0.000 2.043 99 L HA -0.236 4.111 4.340 0.012 0.000 0.212 99 L C 2.075 178.934 176.870 -0.019 0.000 1.075 99 L CA 1.930 56.750 54.840 -0.033 0.000 0.752 99 L CB -0.881 41.149 42.059 -0.048 0.000 0.891 99 L HN 0.443 nan 8.230 nan 0.000 0.432 100 E N -0.421 119.774 120.200 -0.010 0.000 2.338 100 E HA -0.146 4.212 4.350 0.012 0.000 0.197 100 E C 1.697 178.298 176.600 0.002 0.000 1.007 100 E CA 1.085 57.484 56.400 -0.001 0.000 0.849 100 E CB -0.405 29.300 29.700 0.008 0.000 0.774 100 E HN 0.571 nan 8.360 nan 0.000 0.506 101 A N 1.167 123.984 122.820 -0.005 0.000 2.238 101 A HA 0.244 4.571 4.320 0.012 0.000 0.210 101 A C 1.220 178.799 177.584 -0.007 0.000 1.179 101 A CA -0.281 51.753 52.037 -0.005 0.000 0.827 101 A CB -0.138 18.849 19.000 -0.020 0.000 0.856 101 A HN 0.147 nan 8.150 nan 0.000 0.488 102 L N 0.717 121.935 121.223 -0.010 0.000 2.331 102 L HA 0.445 4.792 4.340 0.012 0.000 0.278 102 L C 1.031 177.904 176.870 0.005 0.000 1.106 102 L CA -0.609 54.230 54.840 -0.002 0.000 0.824 102 L CB 0.890 42.949 42.059 -0.001 0.000 1.142 102 L HN 0.272 nan 8.230 nan 0.000 0.443 103 G N 1.081 109.887 108.800 0.010 0.000 2.491 103 G HA2 0.032 3.999 3.960 0.012 0.000 0.242 103 G HA3 0.032 3.999 3.960 0.012 0.000 0.242 103 G C 0.667 175.573 174.900 0.010 0.000 1.266 103 G CA -0.312 44.794 45.100 0.011 0.000 0.844 103 G HN 0.914 nan 8.290 nan 0.000 0.571 104 E N 0.702 120.907 120.200 0.008 0.000 2.085 104 E HA -0.184 4.173 4.350 0.012 0.000 0.194 104 E C 1.361 177.967 176.600 0.010 0.000 0.994 104 E CA 1.585 57.989 56.400 0.007 0.000 0.801 104 E CB 0.082 29.786 29.700 0.005 0.000 0.743 104 E HN 0.533 nan 8.360 nan 0.000 0.453 105 D N 0.183 120.590 120.400 0.012 0.000 2.117 105 D HA -0.140 4.508 4.640 0.012 0.000 0.197 105 D C 1.838 178.148 176.300 0.018 0.000 0.987 105 D CA 1.380 55.388 54.000 0.014 0.000 0.829 105 D CB -0.385 40.424 40.800 0.014 0.000 0.961 105 D HN 0.326 nan 8.370 nan 0.000 0.460 106 A N 0.658 123.490 122.820 0.020 0.000 1.902 106 A HA -0.135 4.192 4.320 0.012 0.000 0.217 106 A C 2.544 180.145 177.584 0.028 0.000 1.181 106 A CA 1.233 53.285 52.037 0.025 0.000 0.623 106 A CB -0.756 18.259 19.000 0.025 0.000 0.818 106 A HN 0.139 nan 8.150 nan 0.000 0.443 107 V N -0.085 119.843 119.914 0.023 0.000 2.261 107 V HA -0.274 3.854 4.120 0.012 0.000 0.246 107 V C 3.085 179.192 176.094 0.022 0.000 1.047 107 V CA 2.078 64.391 62.300 0.022 0.000 1.015 107 V CB -1.330 30.501 31.823 0.013 0.000 0.642 107 V HN 0.619 nan 8.190 nan 0.000 0.446 108 A N -0.431 122.399 122.820 0.017 0.000 1.908 108 A HA -0.229 4.098 4.320 0.012 0.000 0.218 108 A C 2.478 180.074 177.584 0.021 0.000 1.181 108 A CA 2.348 54.394 52.037 0.016 0.000 0.627 108 A CB -0.754 18.253 19.000 0.012 0.000 0.818 108 A HN 0.518 nan 8.150 nan 0.000 0.445 109 S N -0.495 115.220 115.700 0.024 0.000 2.368 109 S HA -0.140 4.337 4.470 0.012 0.000 0.225 109 S C 1.896 176.518 174.600 0.037 0.000 1.030 109 S CA 1.430 59.647 58.200 0.029 0.000 0.999 109 S CB -0.515 62.703 63.200 0.030 0.000 0.844 109 S HN 0.354 nan 8.310 nan 0.000 0.459 110 V N 2.121 122.062 119.914 0.045 0.000 2.332 110 V HA -0.140 3.988 4.120 0.012 0.000 0.248 110 V C 2.244 178.365 176.094 0.045 0.000 1.055 110 V CA 1.317 63.653 62.300 0.061 0.000 1.038 110 V CB -0.602 31.269 31.823 0.080 0.000 0.651 110 V HN 0.369 nan 8.190 nan 0.000 0.450 111 L N -0.111 121.130 121.223 0.031 0.000 2.093 111 L HA -0.121 4.226 4.340 0.012 0.000 0.208 111 L C 2.258 179.140 176.870 0.020 0.000 1.085 111 L CA 2.082 56.934 54.840 0.020 0.000 0.755 111 L CB -1.478 40.589 42.059 0.012 0.000 0.904 111 L HN 0.430 nan 8.230 nan 0.000 0.435 112 D N -0.605 119.808 120.400 0.022 0.000 2.117 112 D HA -0.136 4.511 4.640 0.012 0.000 0.198 112 D C 2.204 178.519 176.300 0.025 0.000 0.982 112 D CA 0.937 54.950 54.000 0.021 0.000 0.828 112 D CB 0.365 41.177 40.800 0.020 0.000 0.967 112 D HN 0.038 nan 8.370 nan 0.000 0.464 113 V N 0.671 120.604 119.914 0.030 0.000 2.283 113 V HA -0.169 3.959 4.120 0.012 0.000 0.243 113 V C 2.086 178.201 176.094 0.035 0.000 1.039 113 V CA 1.737 64.058 62.300 0.034 0.000 1.016 113 V CB -0.623 31.225 31.823 0.042 0.000 0.650 113 V HN 0.212 nan 8.190 nan 0.000 0.449 114 N N -0.038 118.684 118.700 0.036 0.000 2.171 114 N HA -0.083 4.664 4.740 0.012 0.000 0.184 114 N C 1.522 177.041 175.510 0.016 0.000 1.021 114 N CA 1.452 54.520 53.050 0.030 0.000 0.854 114 N CB -0.219 38.283 38.487 0.025 0.000 0.994 114 N HN 0.398 nan 8.380 nan 0.000 0.426 115 V N -0.390 119.532 119.914 0.014 0.000 2.602 115 V HA 0.050 4.177 4.120 0.012 0.000 0.235 115 V C 2.253 178.355 176.094 0.012 0.000 1.087 115 V CA 0.477 62.782 62.300 0.009 0.000 1.117 115 V CB -0.553 31.273 31.823 0.005 0.000 0.820 115 V HN -0.058 nan 8.190 nan 0.000 0.490 116 V N 1.652 121.575 119.914 0.014 0.000 2.515 116 V HA -0.116 4.011 4.120 0.012 0.000 0.250 116 V C 2.665 178.771 176.094 0.020 0.000 1.058 116 V CA 2.152 64.461 62.300 0.015 0.000 1.064 116 V CB -1.530 30.301 31.823 0.013 0.000 0.675 116 V HN 0.606 nan 8.190 nan 0.000 0.461 117 G N -0.061 108.754 108.800 0.024 0.000 2.422 117 G HA2 -0.226 3.741 3.960 0.012 0.000 0.218 117 G HA3 -0.226 3.741 3.960 0.012 0.000 0.218 117 G C 1.672 176.592 174.900 0.035 0.000 1.146 117 G CA 1.565 46.683 45.100 0.031 0.000 0.769 117 G HN 0.484 nan 8.290 nan 0.000 0.547 118 T N 0.707 115.278 114.554 0.028 0.000 2.857 118 T HA -0.048 4.309 4.350 0.012 0.000 0.266 118 T C 2.565 177.283 174.700 0.031 0.000 1.048 118 T CA 0.943 63.060 62.100 0.028 0.000 1.139 118 T CB -0.162 68.717 68.868 0.018 0.000 0.874 118 T HN 0.061 nan 8.240 nan 0.000 0.455 119 V N 1.875 121.803 119.914 0.022 0.000 2.287 119 V HA -0.239 3.888 4.120 0.012 0.000 0.248 119 V C 2.647 178.759 176.094 0.030 0.000 1.053 119 V CA 1.723 64.035 62.300 0.019 0.000 1.027 119 V CB -0.584 31.245 31.823 0.011 0.000 0.646 119 V HN 0.411 nan 8.190 nan 0.000 0.447 120 R N -0.815 119.705 120.500 0.034 0.000 2.091 120 R HA -0.177 4.171 4.340 0.012 0.000 0.238 120 R C 2.320 178.668 176.300 0.079 0.000 1.136 120 R CA 1.615 57.740 56.100 0.041 0.000 0.959 120 R CB -0.387 29.936 30.300 0.039 0.000 0.856 120 R HN 0.394 nan 8.270 nan 0.000 0.437 121 M N 0.443 120.108 119.600 0.108 0.000 2.117 121 M HA -0.125 4.362 4.480 0.012 0.000 0.262 121 M C 2.369 178.813 176.300 0.239 0.000 1.065 121 M CA 1.557 56.982 55.300 0.208 0.000 1.114 121 M CB -0.816 31.856 32.600 0.121 0.000 1.361 121 M HN 0.160 nan 8.290 nan 0.000 0.408 122 L N -0.327 120.968 121.223 0.120 0.000 2.093 122 L HA -0.225 4.122 4.340 0.012 0.000 0.208 122 L C 2.619 179.527 176.870 0.064 0.000 1.085 122 L CA 1.132 56.026 54.840 0.089 0.000 0.755 122 L CB -0.619 41.461 42.059 0.035 0.000 0.904 122 L HN 0.400 nan 8.230 nan 0.000 0.435 123 Q N -0.310 119.513 119.800 0.037 0.000 2.079 123 Q HA -0.172 4.175 4.340 0.012 0.000 0.200 123 Q C 2.446 178.426 176.000 -0.033 0.000 0.974 123 Q CA 1.560 57.361 55.803 -0.003 0.000 0.840 123 Q CB -0.228 28.504 28.738 -0.010 0.000 0.898 123 Q HN 0.568 nan 8.270 nan 0.000 0.430 124 A N -0.245 122.548 122.820 -0.044 0.000 1.968 124 A HA -0.092 4.236 4.320 0.012 0.000 0.217 124 A C 1.434 178.777 177.584 -0.403 0.000 1.169 124 A CA 1.092 52.986 52.037 -0.239 0.000 0.638 124 A CB -0.234 18.581 19.000 -0.309 0.000 0.812 124 A HN 0.323 nan 8.150 nan 0.000 0.446 125 F N -1.548 118.387 119.950 -0.024 0.000 2.712 125 F HA 0.303 4.836 4.527 0.009 0.000 0.297 125 F C 1.764 177.549 175.800 -0.024 0.000 1.114 125 F CA -0.122 57.865 58.000 -0.022 0.000 1.305 125 F CB 0.063 39.053 39.000 -0.016 0.000 1.086 125 F HN 0.032 nan 8.300 nan 0.000 0.599 126 L N 0.661 121.950 121.223 0.111 0.000 2.056 126 L HA -0.108 4.239 4.340 0.012 0.000 0.207 126 L C -0.499 176.367 176.870 -0.006 0.000 1.078 126 L CA 1.439 56.299 54.840 0.034 0.000 0.749 126 L CB -1.505 40.540 42.059 -0.023 0.000 0.901 126 L HN 0.031 nan 8.230 nan 0.000 0.433 127 P HA -0.210 nan 4.420 nan 0.000 0.216 127 P C 1.143 178.441 177.300 -0.003 0.000 1.153 127 P CA 1.504 64.587 63.100 -0.028 0.000 0.858 127 P CB -0.003 31.674 31.700 -0.039 0.000 0.789 128 D N -1.371 119.031 120.400 0.005 0.000 2.178 128 D HA -0.100 4.547 4.640 0.012 0.000 0.202 128 D C 1.789 178.116 176.300 0.046 0.000 0.974 128 D CA 1.069 55.083 54.000 0.023 0.000 0.841 128 D CB -0.147 40.667 40.800 0.022 0.000 0.953 128 D HN 0.134 nan 8.370 nan 0.000 0.478 129 M N 0.163 119.795 119.600 0.053 0.000 2.132 129 M HA -0.121 4.366 4.480 0.012 0.000 0.263 129 M C 2.243 178.577 176.300 0.057 0.000 1.065 129 M CA 1.203 56.537 55.300 0.057 0.000 1.122 129 M CB -0.021 32.610 32.600 0.051 0.000 1.365 129 M HN -0.152 nan 8.290 nan 0.000 0.411 130 K N -0.077 120.347 120.400 0.040 0.000 2.097 130 K HA -0.105 4.222 4.320 0.012 0.000 0.206 130 K C 2.051 178.745 176.600 0.157 0.000 1.049 130 K CA 1.169 57.519 56.287 0.104 0.000 0.933 130 K CB -0.103 32.386 32.500 -0.018 0.000 0.717 130 K HN 0.304 nan 8.250 nan 0.000 0.442 131 R N 0.453 121.009 120.500 0.094 0.000 2.092 131 R HA -0.050 4.297 4.340 0.012 0.000 0.231 131 R C 2.232 178.572 176.300 0.067 0.000 1.119 131 R CA 1.155 57.302 56.100 0.079 0.000 0.970 131 R CB -0.119 30.210 30.300 0.049 0.000 0.864 131 R HN 0.158 nan 8.270 nan 0.000 0.440 132 R N -0.477 120.062 120.500 0.064 0.000 2.193 132 R HA 0.021 4.368 4.340 0.012 0.000 0.213 132 R C 1.111 177.447 176.300 0.060 0.000 1.055 132 R CA 0.745 56.879 56.100 0.056 0.000 0.995 132 R CB 0.141 30.474 30.300 0.055 0.000 0.893 132 R HN 0.416 nan 8.270 nan 0.000 0.459 133 G N 1.401 110.248 108.800 0.079 0.000 2.147 133 G HA2 -0.288 3.679 3.960 0.012 0.000 0.244 133 G HA3 -0.288 3.679 3.960 0.012 0.000 0.244 133 G C -0.115 174.822 174.900 0.062 0.000 1.005 133 G CA 0.446 45.590 45.100 0.073 0.000 0.713 133 G HN 0.523 nan 8.290 nan 0.000 0.515 134 S N -1.851 113.888 115.700 0.064 0.000 2.567 134 S HA 0.977 5.454 4.470 0.012 0.000 0.270 134 S C -0.252 174.394 174.600 0.076 0.000 1.152 134 S CA 0.400 58.644 58.200 0.073 0.000 0.835 134 S CB 1.993 65.244 63.200 0.084 0.000 1.115 134 S HN 2.527 nan 8.310 nan 0.000 0.459 135 G N 1.326 110.187 108.800 0.103 0.000 2.312 135 G HA2 0.416 4.384 3.960 0.012 0.000 0.347 135 G HA3 0.416 4.384 3.960 0.012 0.000 0.347 135 G C -2.175 172.802 174.900 0.128 0.000 1.564 135 G CA -1.127 44.033 45.100 0.101 0.000 0.981 135 G HN 0.695 nan 8.290 nan 0.000 0.678 136 R N 0.013 120.583 120.500 0.117 0.000 2.561 136 R HA 0.704 5.051 4.340 0.012 0.000 0.297 136 R C -0.783 175.561 176.300 0.073 0.000 0.969 136 R CA -0.809 55.366 56.100 0.124 0.000 0.879 136 R CB 1.941 32.311 30.300 0.117 0.000 1.178 136 R HN 0.561 nan 8.270 nan 0.000 0.445 137 V N 4.930 124.885 119.914 0.068 0.000 2.409 137 V HA 0.474 4.602 4.120 0.012 0.000 0.291 137 V C -0.019 176.098 176.094 0.037 0.000 1.020 137 V CA -0.739 61.584 62.300 0.037 0.000 0.848 137 V CB 1.829 33.667 31.823 0.025 0.000 0.990 137 V HN 0.486 nan 8.190 nan 0.000 0.430 138 L N 5.433 126.681 121.223 0.040 0.000 2.322 138 L HA 0.724 5.071 4.340 0.012 0.000 0.281 138 L C -0.722 176.184 176.870 0.059 0.000 1.014 138 L CA -0.833 54.031 54.840 0.040 0.000 0.815 138 L CB 2.057 44.180 42.059 0.107 0.000 1.247 138 L HN 0.334 nan 8.230 nan 0.000 0.421 139 V N 1.071 120.992 119.914 0.012 0.000 2.487 139 V HA 0.287 4.415 4.120 0.012 0.000 0.298 139 V C 0.174 176.284 176.094 0.027 0.000 1.028 139 V CA -0.621 61.698 62.300 0.032 0.000 0.860 139 V CB 1.934 33.756 31.823 -0.002 0.000 0.991 139 V HN 0.747 nan 8.190 nan 0.000 0.427 140 T N 4.467 119.098 114.554 0.130 0.000 2.817 140 T HA 0.425 4.783 4.350 0.012 0.000 0.295 140 T C 0.666 175.396 174.700 0.050 0.000 0.958 140 T CA 0.409 62.604 62.100 0.160 0.000 1.157 140 T CB 0.827 69.851 68.868 0.261 0.000 0.898 140 T HN 0.956 nan 8.240 nan 0.000 0.536 141 G N 1.437 110.233 108.800 -0.007 0.000 2.795 141 G HA2 0.699 4.667 3.960 0.012 0.000 0.267 141 G HA3 0.699 4.667 3.960 0.012 0.000 0.267 141 G C -0.743 174.153 174.900 -0.007 0.000 1.362 141 G CA -0.630 44.444 45.100 -0.045 0.000 1.048 141 G HN 0.765 nan 8.290 nan 0.000 0.547 142 S N -2.727 112.945 115.700 -0.047 0.000 2.565 142 S HA 0.254 4.731 4.470 0.012 0.000 0.269 142 S C 0.616 175.133 174.600 -0.139 0.000 1.153 142 S CA 0.184 58.374 58.200 -0.016 0.000 0.835 142 S CB 1.438 64.672 63.200 0.057 0.000 1.122 142 S HN 1.215 nan 8.310 nan 0.000 0.462 143 V N 3.907 123.671 119.914 -0.251 0.000 2.594 143 V HA 0.125 4.252 4.120 0.012 0.000 0.253 143 V C 1.980 177.922 176.094 -0.252 0.000 1.069 143 V CA 2.876 64.823 62.300 -0.589 0.000 1.082 143 V CB -0.928 30.380 31.823 -0.858 0.000 0.680 143 V HN 1.040 nan 8.190 nan 0.000 0.469 144 G N -0.576 108.200 108.800 -0.040 0.000 2.559 144 G HA2 -0.028 3.939 3.960 0.012 0.000 0.216 144 G HA3 -0.028 3.939 3.960 0.012 0.000 0.216 144 G C 1.314 176.246 174.900 0.053 0.000 1.126 144 G CA 0.590 45.755 45.100 0.107 0.000 0.778 144 G HN 0.713 nan 8.290 nan 0.000 0.543 145 G N -0.096 108.615 108.800 -0.148 0.000 3.042 145 G HA2 0.238 4.205 3.960 0.012 0.000 0.212 145 G HA3 0.238 4.205 3.960 0.012 0.000 0.212 145 G C 1.351 175.729 174.900 -0.870 0.000 1.166 145 G CA -0.070 44.840 45.100 -0.317 0.000 0.767 145 G HN 0.411 nan 8.290 nan 0.000 0.546 146 L N -0.429 120.436 121.223 -0.597 0.000 2.575 146 L HA 0.482 4.829 4.340 0.012 0.000 0.228 146 L C 0.744 177.358 176.870 -0.427 0.000 1.075 146 L CA 0.167 54.674 54.840 -0.555 0.000 0.867 146 L CB 0.124 42.040 42.059 -0.240 0.000 1.097 146 L HN 0.291 nan 8.230 nan 0.000 0.485 147 M N -1.427 118.074 119.600 -0.165 0.000 2.413 147 M HA 0.589 5.077 4.480 0.012 0.000 0.287 147 M C -0.580 175.903 176.300 0.305 0.000 1.186 147 M CA -0.587 54.714 55.300 0.001 0.000 0.927 147 M CB 1.625 34.101 32.600 -0.206 0.000 1.715 147 M HN -0.107 nan 8.290 nan 0.000 0.478 148 G N 3.337 112.317 108.800 0.300 0.000 2.406 148 G HA2 0.569 4.536 3.960 0.012 0.000 0.251 148 G HA3 0.569 4.536 3.960 0.012 0.000 0.251 148 G C -0.934 174.145 174.900 0.298 0.000 1.271 148 G CA -0.657 44.592 45.100 0.248 0.000 0.859 148 G HN 0.714 nan 8.290 nan 0.000 0.540 149 L N 4.169 125.514 121.223 0.204 0.000 2.333 149 L HA 0.375 4.722 4.340 0.012 0.000 0.280 149 L C -1.967 174.940 176.870 0.062 0.000 1.004 149 L CA -2.231 52.720 54.840 0.184 0.000 0.820 149 L CB 2.550 44.750 42.059 0.235 0.000 1.247 149 L HN 0.367 nan 8.230 nan 0.000 0.416 150 P HA 0.014 nan 4.420 nan 0.000 0.266 150 P C -0.032 177.114 177.300 -0.257 0.000 1.195 150 P CA 0.201 63.224 63.100 -0.129 0.000 0.768 150 P CB 0.324 32.055 31.700 0.051 0.000 0.838 151 F N -0.325 119.512 119.950 -0.187 0.000 2.914 151 F HA -0.211 4.323 4.527 0.012 0.000 0.304 151 F C 0.865 176.545 175.800 -0.200 0.000 0.712 151 F CA 0.877 58.730 58.000 -0.244 0.000 1.211 151 F CB -2.353 36.461 39.000 -0.310 0.000 1.515 151 F HN 0.437 nan 8.300 nan 0.000 0.350 152 N N 0.129 118.823 118.700 -0.009 0.000 2.365 152 N HA 0.066 4.814 4.740 0.012 0.000 0.257 152 N C 0.724 176.296 175.510 0.104 0.000 1.287 152 N CA 0.185 53.291 53.050 0.094 0.000 0.882 152 N CB 0.320 38.916 38.487 0.182 0.000 1.250 152 N HN 0.335 nan 8.380 nan 0.000 0.507 153 D N 0.661 121.071 120.400 0.016 0.000 2.116 153 D HA -0.119 4.529 4.640 0.012 0.000 0.193 153 D C 1.864 178.158 176.300 -0.009 0.000 0.998 153 D CA 1.308 55.292 54.000 -0.028 0.000 0.836 153 D CB 0.338 41.099 40.800 -0.065 0.000 0.951 153 D HN 0.064 nan 8.370 nan 0.000 0.449 154 V N 0.484 120.417 119.914 0.032 0.000 2.488 154 V HA -0.201 3.926 4.120 0.012 0.000 0.246 154 V C 2.185 178.328 176.094 0.081 0.000 1.046 154 V CA 0.882 63.203 62.300 0.036 0.000 1.053 154 V CB -0.641 31.205 31.823 0.038 0.000 0.679 154 V HN 0.118 nan 8.190 nan 0.000 0.458 155 Y N 0.656 120.966 120.300 0.017 0.000 2.145 155 Y HA -0.303 4.275 4.550 0.047 0.000 0.286 155 Y C 2.588 178.524 175.900 0.060 0.000 1.145 155 Y CA 1.903 60.028 58.100 0.040 0.000 1.148 155 Y CB -0.815 37.676 38.460 0.052 0.000 0.981 155 Y HN 0.223 nan 8.280 nan 0.000 0.507 156 C N 0.590 119.915 119.300 0.042 0.000 2.413 156 C HA -0.169 4.298 4.460 0.012 0.000 0.276 156 C C 3.083 178.053 174.990 -0.033 0.000 1.248 156 C CA 1.212 60.227 59.018 -0.005 0.000 1.742 156 C CB -1.847 25.929 27.740 0.060 0.000 2.017 156 C HN 0.766 nan 8.230 nan 0.000 0.481 157 A N 1.141 123.904 122.820 -0.094 0.000 1.892 157 A HA -0.251 4.076 4.320 0.012 0.000 0.218 157 A C 2.339 179.906 177.584 -0.028 0.000 1.188 157 A CA 2.851 54.829 52.037 -0.099 0.000 0.631 157 A CB -1.109 17.841 19.000 -0.083 0.000 0.822 157 A HN 0.724 nan 8.150 nan 0.000 0.447 158 S N -0.513 115.155 115.700 -0.053 0.000 2.382 158 S HA -0.178 4.299 4.470 0.012 0.000 0.228 158 S C 1.903 176.453 174.600 -0.083 0.000 1.027 158 S CA 1.512 59.677 58.200 -0.058 0.000 0.991 158 S CB -0.265 62.904 63.200 -0.051 0.000 0.823 158 S HN 0.495 nan 8.310 nan 0.000 0.469 159 K N 0.427 120.726 120.400 -0.169 0.000 2.062 159 K HA 0.126 4.453 4.320 0.012 0.000 0.205 159 K C 1.764 178.346 176.600 -0.029 0.000 1.051 159 K CA 0.773 56.961 56.287 -0.166 0.000 0.941 159 K CB -0.849 31.459 32.500 -0.320 0.000 0.719 159 K HN 0.452 nan 8.250 nan 0.000 0.440 160 F N 1.871 121.732 119.950 -0.148 0.000 2.161 160 F HA -0.193 4.310 4.527 -0.040 0.000 0.300 160 F C 2.492 178.245 175.800 -0.078 0.000 1.089 160 F CA 1.279 59.220 58.000 -0.099 0.000 1.282 160 F CB -0.804 38.147 39.000 -0.082 0.000 1.010 160 F HN 0.038 nan 8.300 nan 0.000 0.485 161 A N -0.092 122.797 122.820 0.115 0.000 1.940 161 A HA -0.167 4.160 4.320 0.012 0.000 0.219 161 A C 2.292 179.883 177.584 0.011 0.000 1.176 161 A CA 1.502 53.567 52.037 0.047 0.000 0.631 161 A CB -1.060 17.952 19.000 0.021 0.000 0.814 161 A HN 0.405 nan 8.150 nan 0.000 0.446 162 L N -0.665 120.550 121.223 -0.013 0.000 2.141 162 L HA -0.150 4.197 4.340 0.012 0.000 0.209 162 L C 2.624 179.467 176.870 -0.045 0.000 1.094 162 L CA 1.031 55.853 54.840 -0.030 0.000 0.763 162 L CB -0.496 41.538 42.059 -0.042 0.000 0.908 162 L HN 0.396 nan 8.230 nan 0.000 0.437 163 E N 0.185 120.344 120.200 -0.069 0.000 2.051 163 E HA -0.178 4.179 4.350 0.012 0.000 0.192 163 E C 2.147 178.715 176.600 -0.053 0.000 0.991 163 E CA 1.478 57.823 56.400 -0.092 0.000 0.799 163 E CB -0.369 29.232 29.700 -0.165 0.000 0.748 163 E HN 0.523 nan 8.360 nan 0.000 0.449 164 G N 1.466 110.252 108.800 -0.025 0.000 2.402 164 G HA2 -0.217 3.750 3.960 0.012 0.000 0.216 164 G HA3 -0.217 3.750 3.960 0.012 0.000 0.216 164 G C 1.666 176.560 174.900 -0.010 0.000 1.162 164 G CA 0.727 45.823 45.100 -0.007 0.000 0.777 164 G HN 0.207 nan 8.290 nan 0.000 0.539 165 L N 0.731 121.948 121.223 -0.011 0.000 1.989 165 L HA -0.097 4.250 4.340 0.012 0.000 0.211 165 L C 2.792 179.652 176.870 -0.018 0.000 1.071 165 L CA 1.991 56.824 54.840 -0.012 0.000 0.749 165 L CB -0.881 41.172 42.059 -0.010 0.000 0.890 165 L HN 0.255 nan 8.230 nan 0.000 0.431 166 C N -0.550 118.736 119.300 -0.023 0.000 2.440 166 C HA -0.115 4.353 4.460 0.012 0.000 0.278 166 C C 2.697 177.673 174.990 -0.024 0.000 1.295 166 C CA 0.939 59.942 59.018 -0.025 0.000 1.738 166 C CB -0.870 26.850 27.740 -0.033 0.000 1.987 166 C HN 0.675 nan 8.230 nan 0.000 0.492 167 E N 0.944 121.128 120.200 -0.027 0.000 2.106 167 E HA -0.153 4.204 4.350 0.012 0.000 0.192 167 E C 2.124 178.716 176.600 -0.013 0.000 0.984 167 E CA 1.298 57.686 56.400 -0.021 0.000 0.806 167 E CB 0.032 29.716 29.700 -0.026 0.000 0.750 167 E HN 0.561 nan 8.360 nan 0.000 0.458 168 S N 0.681 116.373 115.700 -0.012 0.000 2.368 168 S HA -0.132 4.345 4.470 0.012 0.000 0.225 168 S C 1.940 176.532 174.600 -0.013 0.000 1.030 168 S CA 0.858 59.052 58.200 -0.009 0.000 0.999 168 S CB -0.209 62.986 63.200 -0.008 0.000 0.844 168 S HN 0.262 nan 8.310 nan 0.000 0.459 169 L N 1.124 122.334 121.223 -0.021 0.000 2.046 169 L HA -0.131 4.216 4.340 0.012 0.000 0.208 169 L C 2.814 179.668 176.870 -0.027 0.000 1.077 169 L CA 1.157 55.977 54.840 -0.034 0.000 0.747 169 L CB -0.703 41.333 42.059 -0.039 0.000 0.896 169 L HN 0.332 nan 8.230 nan 0.000 0.432 170 A N -0.305 122.507 122.820 -0.012 0.000 1.908 170 A HA -0.187 4.140 4.320 0.012 0.000 0.218 170 A C 2.312 179.907 177.584 0.017 0.000 1.181 170 A CA 1.976 54.016 52.037 0.004 0.000 0.627 170 A CB -0.913 18.091 19.000 0.008 0.000 0.818 170 A HN 0.218 nan 8.150 nan 0.000 0.445 171 V N -0.410 119.512 119.914 0.014 0.000 2.332 171 V HA -0.248 3.879 4.120 0.012 0.000 0.248 171 V C 2.493 178.613 176.094 0.044 0.000 1.055 171 V CA 2.080 64.396 62.300 0.025 0.000 1.038 171 V CB -0.764 31.069 31.823 0.017 0.000 0.651 171 V HN 0.625 nan 8.190 nan 0.000 0.450 172 L N -0.485 120.759 121.223 0.034 0.000 2.095 172 L HA 0.021 4.368 4.340 0.012 0.000 0.204 172 L C 2.053 179.003 176.870 0.133 0.000 1.080 172 L CA 1.699 56.580 54.840 0.069 0.000 0.759 172 L CB -0.439 41.622 42.059 0.005 0.000 0.914 172 L HN 0.192 nan 8.230 nan 0.000 0.439 173 L N -0.662 120.585 121.223 0.040 0.000 2.549 173 L HA -0.137 4.210 4.340 0.012 0.000 0.229 173 L C 2.315 179.272 176.870 0.146 0.000 1.158 173 L CA 0.033 54.907 54.840 0.057 0.000 0.842 173 L CB -0.587 41.432 42.059 -0.066 0.000 0.952 173 L HN 0.354 nan 8.230 nan 0.000 0.452 174 L N 1.820 123.114 121.223 0.119 0.000 1.978 174 L HA -0.172 4.176 4.340 0.012 0.000 0.218 174 L C -0.174 176.746 176.870 0.084 0.000 1.075 174 L CA 2.355 57.248 54.840 0.089 0.000 0.767 174 L CB -1.505 40.597 42.059 0.072 0.000 0.890 174 L HN 0.205 nan 8.230 nan 0.000 0.434 175 P HA -0.027 nan 4.420 nan 0.000 0.255 175 P C 1.268 178.533 177.300 -0.058 0.000 1.248 175 P CA 0.700 63.798 63.100 -0.003 0.000 0.807 175 P CB -0.096 31.563 31.700 -0.070 0.000 1.150 176 F N 0.548 120.466 119.950 -0.054 0.000 2.710 176 F HA 0.267 4.803 4.527 0.016 0.000 0.298 176 F C 2.016 177.761 175.800 -0.092 0.000 1.137 176 F CA 1.204 59.168 58.000 -0.059 0.000 1.444 176 F CB -0.580 38.386 39.000 -0.056 0.000 1.111 176 F HN 0.095 nan 8.300 nan 0.000 0.580 177 G N 0.128 108.926 108.800 -0.004 0.000 2.179 177 G HA2 -0.260 3.707 3.960 0.012 0.000 0.260 177 G HA3 -0.260 3.707 3.960 0.012 0.000 0.260 177 G C 0.013 174.704 174.900 -0.350 0.000 0.977 177 G CA 0.191 45.217 45.100 -0.123 0.000 0.641 177 G HN 0.148 nan 8.290 nan 0.000 0.533 178 V N 1.422 121.164 119.914 -0.287 0.000 2.370 178 V HA 0.570 4.697 4.120 0.012 0.000 0.279 178 V C 0.107 175.986 176.094 -0.358 0.000 1.029 178 V CA -0.733 61.423 62.300 -0.240 0.000 0.870 178 V CB 1.221 32.997 31.823 -0.079 0.000 0.984 178 V HN 0.397 nan 8.190 nan 0.000 0.451 179 H N 4.374 123.476 119.070 0.054 0.000 2.476 179 H HA 0.644 5.207 4.556 0.011 0.000 0.328 179 H C -0.430 174.919 175.328 0.036 0.000 1.073 179 H CA -0.383 55.695 56.048 0.049 0.000 1.229 179 H CB 1.643 31.439 29.762 0.056 0.000 1.432 179 H HN 0.560 nan 8.280 nan 0.000 0.477 180 L N 2.439 123.736 121.223 0.123 0.000 2.329 180 L HA 0.619 4.966 4.340 0.012 0.000 0.279 180 L C -0.824 176.089 176.870 0.072 0.000 1.014 180 L CA -0.264 54.618 54.840 0.071 0.000 0.814 180 L CB 1.111 43.186 42.059 0.026 0.000 1.257 180 L HN 0.602 nan 8.230 nan 0.000 0.424 181 S N 4.563 120.293 115.700 0.050 0.000 2.540 181 S HA 0.590 5.067 4.470 0.012 0.000 0.275 181 S C -0.943 173.641 174.600 -0.025 0.000 1.123 181 S CA -0.584 57.645 58.200 0.048 0.000 0.907 181 S CB 1.914 65.200 63.200 0.143 0.000 1.081 181 S HN 0.470 nan 8.310 nan 0.000 0.476 182 L N 2.818 124.002 121.223 -0.064 0.000 2.307 182 L HA 0.522 4.869 4.340 0.012 0.000 0.282 182 L C -0.680 176.072 176.870 -0.197 0.000 1.051 182 L CA -0.636 54.126 54.840 -0.131 0.000 0.804 182 L CB 0.674 42.642 42.059 -0.152 0.000 1.197 182 L HN 0.486 nan 8.230 nan 0.000 0.431 183 I N 3.384 123.780 120.570 -0.290 0.000 2.337 183 I HA 0.193 4.370 4.170 0.012 0.000 0.285 183 I C -0.048 175.934 176.117 -0.225 0.000 1.041 183 I CA -0.552 60.515 61.300 -0.388 0.000 1.199 183 I CB 0.893 38.312 38.000 -0.969 0.000 1.370 183 I HN 0.544 nan 8.210 nan 0.000 0.470 184 E N 5.415 125.493 120.200 -0.203 0.000 2.052 184 E HA 0.220 4.577 4.350 0.012 0.000 0.283 184 E C -0.586 176.113 176.600 0.164 0.000 1.071 184 E CA -0.144 56.219 56.400 -0.062 0.000 0.851 184 E CB 1.175 30.784 29.700 -0.151 0.000 1.066 184 E HN 0.441 nan 8.360 nan 0.000 0.396 185 C N 2.420 121.804 119.300 0.140 0.000 2.366 185 C HA 0.699 5.166 4.460 0.012 0.000 0.345 185 C C 1.384 176.506 174.990 0.220 0.000 1.209 185 C CA -0.702 58.437 59.018 0.202 0.000 2.050 185 C CB 1.031 28.866 27.740 0.159 0.000 2.359 185 C HN 0.832 nan 8.230 nan 0.000 0.527 186 G N 1.831 110.807 108.800 0.294 0.000 2.714 186 G HA2 0.602 4.569 3.960 0.012 0.000 0.197 186 G HA3 0.602 4.569 3.960 0.012 0.000 0.197 186 G C -2.617 172.366 174.900 0.139 0.000 1.449 186 G CA -0.466 44.773 45.100 0.232 0.000 1.065 186 G HN 0.613 nan 8.290 nan 0.000 0.575 187 P HA 0.333 nan 4.420 nan 0.000 0.271 187 P C -0.855 176.407 177.300 -0.063 0.000 1.216 187 P CA -0.037 63.103 63.100 0.068 0.000 0.771 187 P CB 1.474 33.185 31.700 0.020 0.000 0.864 188 V N 3.782 123.702 119.914 0.010 0.000 2.656 188 V HA 0.187 4.314 4.120 0.012 0.000 0.307 188 V C 0.363 176.462 176.094 0.008 0.000 1.051 188 V CA -0.780 61.497 62.300 -0.039 0.000 0.893 188 V CB 1.442 33.300 31.823 0.059 0.000 0.999 188 V HN 0.558 nan 8.190 nan 0.000 0.426 189 H N 4.019 123.060 119.070 -0.049 0.000 3.160 189 H HA 0.297 4.861 4.556 0.013 0.000 0.257 189 H C 0.484 175.866 175.328 0.091 0.000 1.140 189 H CA 0.326 56.416 56.048 0.069 0.000 1.492 189 H CB 0.558 30.287 29.762 -0.055 0.000 1.529 189 H HN 0.888 nan 8.280 nan 0.000 0.490 200 P HA -0.128 nan 4.420 nan 0.000 0.216 200 P C 1.056 178.489 177.300 0.223 0.000 1.153 200 P CA 1.659 64.963 63.100 0.341 0.000 0.858 200 P CB -0.030 31.880 31.700 0.350 0.000 0.789 201 E N -0.080 120.177 120.200 0.095 0.000 2.097 201 E HA -0.194 4.163 4.350 0.012 0.000 0.196 201 E C 2.138 178.748 176.600 0.016 0.000 1.000 201 E CA 1.144 57.550 56.400 0.011 0.000 0.804 201 E CB -0.605 29.102 29.700 0.012 0.000 0.740 201 E HN 0.282 nan 8.360 nan 0.000 0.454 202 E N -0.032 120.202 120.200 0.057 0.000 2.112 202 E HA -0.058 4.300 4.350 0.012 0.000 0.190 202 E C 2.172 178.814 176.600 0.070 0.000 0.979 202 E CA 0.476 56.906 56.400 0.050 0.000 0.814 202 E CB -0.021 29.709 29.700 0.051 0.000 0.762 202 E HN 0.137 nan 8.360 nan 0.000 0.460 203 V N 1.394 121.395 119.914 0.144 0.000 2.358 203 V HA -0.217 3.910 4.120 0.012 0.000 0.246 203 V C 2.479 178.670 176.094 0.162 0.000 1.047 203 V CA 1.273 63.685 62.300 0.187 0.000 1.035 203 V CB -0.482 31.537 31.823 0.326 0.000 0.658 203 V HN 0.183 nan 8.190 nan 0.000 0.452 204 L N 0.689 121.938 121.223 0.042 0.000 2.079 204 L HA -0.190 4.157 4.340 0.012 0.000 0.210 204 L C 1.965 178.760 176.870 -0.124 0.000 1.081 204 L CA 2.243 56.926 54.840 -0.262 0.000 0.752 204 L CB -0.815 40.806 42.059 -0.730 0.000 0.896 204 L HN 0.360 nan 8.230 nan 0.000 0.433 205 D N -0.853 119.506 120.400 -0.068 0.000 2.263 205 D HA -0.140 4.507 4.640 0.012 0.000 0.208 205 D C 1.819 178.111 176.300 -0.013 0.000 0.971 205 D CA 0.986 54.962 54.000 -0.040 0.000 0.867 205 D CB 0.124 40.910 40.800 -0.024 0.000 0.929 205 D HN 0.358 nan 8.370 nan 0.000 0.492 206 R N -1.136 119.370 120.500 0.009 0.000 2.362 206 R HA 0.205 4.552 4.340 0.012 0.000 0.227 206 R C 0.400 176.719 176.300 0.033 0.000 0.905 206 R CA 0.094 56.205 56.100 0.019 0.000 1.067 206 R CB 1.001 31.314 30.300 0.022 0.000 1.078 206 R HN -0.007 nan 8.270 nan 0.000 0.516 207 T N 0.021 114.604 114.554 0.048 0.000 2.696 207 T HA 0.134 4.491 4.350 0.012 0.000 0.291 207 T C -1.602 173.142 174.700 0.072 0.000 1.095 207 T CA -0.941 61.205 62.100 0.077 0.000 1.026 207 T CB 1.519 70.464 68.868 0.127 0.000 1.390 207 T HN 0.168 nan 8.240 nan 0.000 0.513 208 D N 0.987 121.447 120.400 0.101 0.000 2.387 208 D HA 0.178 4.825 4.640 0.012 0.000 0.251 208 D C 1.282 177.629 176.300 0.077 0.000 1.141 208 D CA -0.597 53.449 54.000 0.076 0.000 0.987 208 D CB 1.186 42.059 40.800 0.122 0.000 1.116 208 D HN 0.362 nan 8.370 nan 0.000 0.491 209 I N 0.447 120.977 120.570 -0.067 0.000 2.361 209 I HA -0.273 3.904 4.170 0.012 0.000 0.251 209 I C 2.074 178.149 176.117 -0.070 0.000 1.133 209 I CA 1.427 62.658 61.300 -0.114 0.000 1.413 209 I CB -0.473 37.359 38.000 -0.280 0.000 1.073 209 I HN 0.379 nan 8.210 nan 0.000 0.424 210 H N -0.657 118.517 119.070 0.173 0.000 2.333 210 H HA -0.036 4.527 4.556 0.011 0.000 0.302 210 H C 2.173 177.657 175.328 0.261 0.000 1.075 210 H CA 1.891 58.048 56.048 0.181 0.000 1.348 210 H CB -0.947 28.875 29.762 0.100 0.000 1.393 210 H HN 0.285 nan 8.280 nan 0.000 0.509 211 T N 1.663 116.428 114.554 0.352 0.000 2.746 211 T HA -0.158 4.199 4.350 0.012 0.000 0.267 211 T C 1.861 176.810 174.700 0.414 0.000 1.039 211 T CA 1.138 63.461 62.100 0.372 0.000 1.142 211 T CB -0.574 68.472 68.868 0.297 0.000 0.866 211 T HN 0.190 nan 8.240 nan 0.000 0.444 212 F N 1.390 121.473 119.950 0.222 0.000 2.126 212 F HA -0.167 4.367 4.527 0.012 0.000 0.299 212 F C 2.354 178.309 175.800 0.259 0.000 1.096 212 F CA 1.865 59.995 58.000 0.216 0.000 1.255 212 F CB -0.391 38.692 39.000 0.140 0.000 0.997 212 F HN 0.295 nan 8.300 nan 0.000 0.479 213 H N -0.112 119.103 119.070 0.243 0.000 2.357 213 H HA -0.050 4.513 4.556 0.012 0.000 0.301 213 H C 2.318 177.760 175.328 0.191 0.000 1.082 213 H CA 1.653 57.797 56.048 0.160 0.000 1.342 213 H CB -0.054 29.808 29.762 0.166 0.000 1.389 213 H HN -0.069 nan 8.280 nan 0.000 0.511 214 R N -0.302 120.341 120.500 0.238 0.000 2.092 214 R HA -0.120 4.227 4.340 0.012 0.000 0.231 214 R C 2.166 178.679 176.300 0.355 0.000 1.119 214 R CA 1.001 57.294 56.100 0.321 0.000 0.970 214 R CB -1.185 29.335 30.300 0.367 0.000 0.864 214 R HN 0.369 nan 8.270 nan 0.000 0.440 215 F N 0.825 120.622 119.950 -0.255 0.000 2.095 215 F HA -0.267 4.267 4.527 0.012 0.000 0.298 215 F C 2.251 177.800 175.800 -0.419 0.000 1.104 215 F CA 1.120 58.582 58.000 -0.896 0.000 1.232 215 F CB -0.920 37.510 39.000 -0.951 0.000 0.987 215 F HN 0.045 nan 8.300 nan 0.000 0.475 216 Y N 1.090 121.090 120.300 -0.499 0.000 2.128 216 Y HA -0.307 4.250 4.550 0.012 0.000 0.284 216 Y C 2.574 178.278 175.900 -0.327 0.000 1.154 216 Y CA 2.439 60.244 58.100 -0.492 0.000 1.149 216 Y CB -0.701 37.523 38.460 -0.393 0.000 0.976 216 Y HN 0.217 nan 8.280 nan 0.000 0.505 217 Q N -1.265 118.527 119.800 -0.013 0.000 2.061 217 Q HA -0.284 4.063 4.340 0.012 0.000 0.204 217 Q C 2.106 178.051 176.000 -0.091 0.000 0.984 217 Q CA 2.062 57.880 55.803 0.024 0.000 0.846 217 Q CB -0.651 28.220 28.738 0.221 0.000 0.902 217 Q HN 0.718 nan 8.270 nan 0.000 0.421 218 Y N 1.363 121.603 120.300 -0.100 0.000 2.128 218 Y HA -0.256 4.303 4.550 0.015 0.000 0.284 218 Y C 1.830 177.589 175.900 -0.235 0.000 1.154 218 Y CA 1.550 59.554 58.100 -0.160 0.000 1.149 218 Y CB -0.334 38.165 38.460 0.065 0.000 0.976 218 Y HN 0.010 nan 8.280 nan 0.000 0.505 219 L N -0.171 120.724 121.223 -0.547 0.000 2.083 219 L HA -0.225 4.122 4.340 0.012 0.000 0.209 219 L C 2.806 179.316 176.870 -0.599 0.000 1.083 219 L CA 1.194 55.644 54.840 -0.650 0.000 0.752 219 L CB -1.019 40.605 42.059 -0.724 0.000 0.899 219 L HN 0.387 nan 8.230 nan 0.000 0.433 220 A N -0.631 121.831 122.820 -0.597 0.000 1.898 220 A HA -0.278 4.049 4.320 0.012 0.000 0.216 220 A C 2.110 179.500 177.584 -0.324 0.000 1.181 220 A CA 1.800 53.560 52.037 -0.463 0.000 0.620 220 A CB -0.789 17.945 19.000 -0.444 0.000 0.819 220 A HN 0.508 nan 8.150 nan 0.000 0.442 221 H N -0.390 118.442 119.070 -0.398 0.000 2.353 221 H HA -0.079 4.483 4.556 0.011 0.000 0.300 221 H C 2.410 177.519 175.328 -0.365 0.000 1.090 221 H CA 1.935 57.778 56.048 -0.342 0.000 1.327 221 H CB -0.141 29.402 29.762 -0.364 0.000 1.383 221 H HN 0.407 nan 8.280 nan 0.000 0.508 222 S N -0.586 114.785 115.700 -0.548 0.000 2.368 222 S HA -0.162 4.315 4.470 0.012 0.000 0.225 222 S C 2.049 176.455 174.600 -0.324 0.000 1.030 222 S CA 1.606 59.505 58.200 -0.502 0.000 0.999 222 S CB -0.138 62.647 63.200 -0.692 0.000 0.844 222 S HN 0.323 nan 8.310 nan 0.000 0.459 223 K N 0.986 121.191 120.400 -0.325 0.000 2.097 223 K HA -0.013 4.314 4.320 0.012 0.000 0.206 223 K C 2.304 178.819 176.600 -0.141 0.000 1.049 223 K CA 1.386 57.549 56.287 -0.208 0.000 0.933 223 K CB -0.480 31.883 32.500 -0.229 0.000 0.717 223 K HN 0.300 nan 8.250 nan 0.000 0.442 224 Q N 0.007 119.673 119.800 -0.224 0.000 2.083 224 Q HA -0.024 4.323 4.340 0.012 0.000 0.198 224 Q C 1.822 177.704 176.000 -0.197 0.000 0.969 224 Q CA 1.166 56.852 55.803 -0.195 0.000 0.838 224 Q CB -0.065 28.537 28.738 -0.228 0.000 0.900 224 Q HN 0.080 nan 8.270 nan 0.000 0.436 225 V N 0.384 120.119 119.914 -0.298 0.000 2.343 225 V HA -0.223 3.904 4.120 0.012 0.000 0.247 225 V C 1.952 177.988 176.094 -0.097 0.000 1.051 225 V CA 1.911 64.084 62.300 -0.212 0.000 1.036 225 V CB -0.685 30.994 31.823 -0.241 0.000 0.654 225 V HN 0.387 nan 8.190 nan 0.000 0.451 226 F N 1.076 120.903 119.950 -0.204 0.000 2.102 226 F HA -0.152 4.381 4.527 0.010 0.000 0.298 226 F C 2.665 178.363 175.800 -0.169 0.000 1.105 226 F CA 1.696 59.583 58.000 -0.189 0.000 1.239 226 F CB -0.268 38.620 39.000 -0.187 0.000 0.991 226 F HN -0.038 nan 8.300 nan 0.000 0.474 227 R N 0.182 120.701 120.500 0.032 0.000 2.105 227 R HA -0.190 4.157 4.340 0.012 0.000 0.239 227 R C 2.044 178.299 176.300 -0.074 0.000 1.135 227 R CA 1.985 58.083 56.100 -0.004 0.000 0.967 227 R CB -0.662 29.645 30.300 0.012 0.000 0.861 227 R HN 0.460 nan 8.270 nan 0.000 0.442 228 E N -0.495 119.647 120.200 -0.097 0.000 2.170 228 E HA 0.003 4.360 4.350 0.012 0.000 0.191 228 E C 1.218 177.749 176.600 -0.114 0.000 0.981 228 E CA 0.861 57.207 56.400 -0.090 0.000 0.830 228 E CB 0.327 29.977 29.700 -0.082 0.000 0.775 228 E HN 0.304 nan 8.360 nan 0.000 0.470 229 A N 0.473 123.190 122.820 -0.171 0.000 2.508 229 A HA 0.509 4.836 4.320 0.012 0.000 0.250 229 A C 0.668 178.091 177.584 -0.269 0.000 1.208 229 A CA -0.097 51.842 52.037 -0.163 0.000 0.960 229 A CB 0.536 19.479 19.000 -0.095 0.000 1.099 229 A HN 0.151 nan 8.150 nan 0.000 0.542 230 A N 0.597 123.089 122.820 -0.548 0.000 2.520 230 A HA 0.439 4.766 4.320 0.012 0.000 0.245 230 A C 0.265 177.577 177.584 -0.453 0.000 1.072 230 A CA 0.192 51.729 52.037 -0.833 0.000 0.761 230 A CB -0.061 17.699 19.000 -2.067 0.000 1.004 230 A HN 0.595 nan 8.150 nan 0.000 0.499 231 Q N 1.403 121.054 119.800 -0.249 0.000 2.227 231 Q HA 0.181 4.528 4.340 0.012 0.000 0.245 231 Q C -0.315 175.689 176.000 0.006 0.000 0.926 231 Q CA -0.437 55.323 55.803 -0.071 0.000 0.895 231 Q CB 0.924 29.645 28.738 -0.028 0.000 1.230 231 Q HN 0.877 nan 8.270 nan 0.000 0.450 232 N N 2.182 120.905 118.700 0.038 0.000 2.479 232 N HA 0.002 4.749 4.740 0.012 0.000 0.257 232 N C -1.722 173.749 175.510 -0.065 0.000 1.232 232 N CA -1.067 51.984 53.050 0.001 0.000 0.920 232 N CB 0.674 39.137 38.487 -0.040 0.000 1.105 232 N HN 0.403 nan 8.380 nan 0.000 0.444 233 P HA -0.092 nan 4.420 nan 0.000 0.226 233 P C 0.210 177.396 177.300 -0.189 0.000 1.153 233 P CA 1.165 64.121 63.100 -0.240 0.000 0.777 233 P CB 0.357 31.717 31.700 -0.566 0.000 0.794 234 E N 0.457 120.559 120.200 -0.163 0.000 2.072 234 E HA -0.170 4.187 4.350 0.012 0.000 0.191 234 E C 2.142 178.730 176.600 -0.019 0.000 0.985 234 E CA 1.044 57.409 56.400 -0.059 0.000 0.801 234 E CB -0.647 29.033 29.700 -0.033 0.000 0.750 234 E HN 0.400 nan 8.360 nan 0.000 0.452 235 E N 0.139 120.329 120.200 -0.017 0.000 2.072 235 E HA -0.156 4.201 4.350 0.012 0.000 0.191 235 E C 1.846 178.470 176.600 0.040 0.000 0.985 235 E CA 1.107 57.513 56.400 0.009 0.000 0.801 235 E CB 0.163 29.866 29.700 0.004 0.000 0.750 235 E HN 0.069 nan 8.360 nan 0.000 0.452 236 V N 1.109 121.054 119.914 0.051 0.000 2.307 236 V HA -0.234 3.893 4.120 0.012 0.000 0.245 236 V C 2.445 178.667 176.094 0.213 0.000 1.045 236 V CA 1.727 64.102 62.300 0.125 0.000 1.024 236 V CB -0.780 31.118 31.823 0.125 0.000 0.651 236 V HN 0.448 nan 8.190 nan 0.000 0.449 237 A N -0.193 122.690 122.820 0.104 0.000 1.940 237 A HA -0.285 4.042 4.320 0.012 0.000 0.219 237 A C 2.147 179.800 177.584 0.115 0.000 1.176 237 A CA 2.161 54.227 52.037 0.049 0.000 0.631 237 A CB -0.557 18.410 19.000 -0.056 0.000 0.814 237 A HN 0.524 nan 8.150 nan 0.000 0.446 238 E N -0.255 119.988 120.200 0.072 0.000 2.204 238 E HA -0.093 4.264 4.350 0.012 0.000 0.195 238 E C 1.788 178.419 176.600 0.051 0.000 0.990 238 E CA 1.120 57.548 56.400 0.047 0.000 0.821 238 E CB -0.332 29.383 29.700 0.026 0.000 0.750 238 E HN 0.337 nan 8.360 nan 0.000 0.477 239 V N 0.147 120.109 119.914 0.080 0.000 2.427 239 V HA -0.211 3.916 4.120 0.012 0.000 0.248 239 V C 1.757 177.789 176.094 -0.103 0.000 1.051 239 V CA 1.479 63.768 62.300 -0.017 0.000 1.048 239 V CB -0.624 31.191 31.823 -0.014 0.000 0.666 239 V HN 0.228 nan 8.190 nan 0.000 0.456 240 F N -0.581 119.286 119.950 -0.139 0.000 2.126 240 F HA -0.167 4.365 4.527 0.009 0.000 0.299 240 F C 2.255 177.938 175.800 -0.195 0.000 1.096 240 F CA 1.249 59.146 58.000 -0.172 0.000 1.255 240 F CB -0.686 38.234 39.000 -0.134 0.000 0.997 240 F HN 0.045 nan 8.300 nan 0.000 0.479 241 L N -0.372 120.874 121.223 0.037 0.000 2.046 241 L HA -0.208 4.139 4.340 0.012 0.000 0.208 241 L C 2.358 179.194 176.870 -0.057 0.000 1.077 241 L CA 1.968 56.791 54.840 -0.029 0.000 0.747 241 L CB -1.811 40.235 42.059 -0.021 0.000 0.896 241 L HN 0.211 nan 8.230 nan 0.000 0.432 242 T N 0.267 114.763 114.554 -0.096 0.000 2.684 242 T HA -0.186 4.171 4.350 0.012 0.000 0.267 242 T C 1.975 176.510 174.700 -0.275 0.000 1.036 242 T CA 1.538 63.556 62.100 -0.137 0.000 1.148 242 T CB -0.216 68.584 68.868 -0.113 0.000 0.863 242 T HN 0.448 nan 8.240 nan 0.000 0.436 243 A N 1.124 123.617 122.820 -0.546 0.000 1.902 243 A HA -0.002 4.325 4.320 0.012 0.000 0.217 243 A C 2.337 179.756 177.584 -0.275 0.000 1.181 243 A CA 1.212 52.803 52.037 -0.743 0.000 0.623 243 A CB -0.905 17.523 19.000 -0.953 0.000 0.818 243 A HN 0.479 nan 8.150 nan 0.000 0.443 244 L N -1.243 119.890 121.223 -0.150 0.000 2.079 244 L HA -0.176 4.171 4.340 0.012 0.000 0.210 244 L C 2.629 179.500 176.870 0.002 0.000 1.081 244 L CA 1.416 56.238 54.840 -0.030 0.000 0.752 244 L CB -0.326 41.752 42.059 0.032 0.000 0.896 244 L HN 0.377 nan 8.230 nan 0.000 0.433 245 R N -0.349 120.146 120.500 -0.008 0.000 2.297 245 R HA 0.200 4.547 4.340 0.012 0.000 0.197 245 R C 0.661 176.954 176.300 -0.011 0.000 0.943 245 R CA 0.023 56.130 56.100 0.012 0.000 1.038 245 R CB 0.107 30.426 30.300 0.031 0.000 0.957 245 R HN 0.158 nan 8.270 nan 0.000 0.484 246 A N 2.177 124.977 122.820 -0.032 0.000 2.450 246 A HA 0.220 4.548 4.320 0.012 0.000 0.255 246 A C -1.647 175.908 177.584 -0.049 0.000 1.096 246 A CA -1.249 50.782 52.037 -0.011 0.000 0.778 246 A CB 0.343 19.372 19.000 0.047 0.000 1.031 246 A HN -0.044 nan 8.150 nan 0.000 0.494 247 P HA -0.060 nan 4.420 nan 0.000 0.218 247 P C -0.064 177.157 177.300 -0.131 0.000 1.149 247 P CA 1.393 64.454 63.100 -0.065 0.000 0.817 247 P CB 0.146 31.832 31.700 -0.024 0.000 0.785 248 K N -0.102 120.243 120.400 -0.092 0.000 2.753 248 K HA 0.273 4.600 4.320 0.012 0.000 0.185 248 K C -2.547 174.031 176.600 -0.038 0.000 1.071 248 K CA -1.550 54.681 56.287 -0.095 0.000 0.999 248 K CB 1.105 33.597 32.500 -0.014 0.000 1.244 248 K HN 0.086 nan 8.250 nan 0.000 0.594 249 P HA -0.027 nan 4.420 nan 0.000 0.269 249 P C 0.018 177.381 177.300 0.105 0.000 1.209 249 P CA -0.050 63.119 63.100 0.115 0.000 0.776 249 P CB 0.715 32.472 31.700 0.094 0.000 0.876 250 T N -0.485 114.095 114.554 0.042 0.000 2.874 250 T HA 0.131 4.488 4.350 0.012 0.000 0.281 250 T C 1.202 175.860 174.700 -0.070 0.000 0.994 250 T CA -0.798 61.233 62.100 -0.116 0.000 1.015 250 T CB 0.586 69.258 68.868 -0.326 0.000 1.028 250 T HN 0.209 nan 8.240 nan 0.000 0.523 251 L N 0.093 121.270 121.223 -0.076 0.000 2.083 251 L HA 0.161 4.508 4.340 0.012 0.000 0.209 251 L C 1.017 177.817 176.870 -0.116 0.000 1.083 251 L CA 1.570 56.377 54.840 -0.054 0.000 0.752 251 L CB -0.502 41.528 42.059 -0.049 0.000 0.899 251 L HN 0.610 nan 8.230 nan 0.000 0.433 252 R N -1.603 118.750 120.500 -0.246 0.000 2.621 252 R HA 0.429 4.777 4.340 0.012 0.000 0.292 252 R C -1.648 174.287 176.300 -0.608 0.000 0.969 252 R CA -0.643 55.234 56.100 -0.372 0.000 0.887 252 R CB 1.558 31.584 30.300 -0.457 0.000 1.180 252 R HN -0.045 nan 8.270 nan 0.000 0.450 253 Y N 1.395 121.440 120.300 -0.424 0.000 2.446 253 Y HA 0.447 5.003 4.550 0.009 0.000 0.345 253 Y C -0.483 175.129 175.900 -0.481 0.000 0.984 253 Y CA -0.687 57.227 58.100 -0.309 0.000 1.058 253 Y CB 1.577 39.906 38.460 -0.217 0.000 1.220 253 Y HN 0.385 nan 8.280 nan 0.000 0.455 254 F N 0.346 120.331 119.950 0.059 0.000 2.458 254 F HA 0.254 4.788 4.527 0.012 0.000 0.336 254 F C 1.246 177.061 175.800 0.024 0.000 1.114 254 F CA -0.802 57.218 58.000 0.034 0.000 0.987 254 F CB 2.032 40.981 39.000 -0.084 0.000 1.130 254 F HN 0.566 nan 8.300 nan 0.000 0.458 255 T N -2.392 112.280 114.554 0.197 0.000 3.088 255 T HA 0.090 4.448 4.350 0.012 0.000 0.259 255 T C 0.575 175.324 174.700 0.081 0.000 1.122 255 T CA 0.735 62.909 62.100 0.123 0.000 1.095 255 T CB -0.076 68.865 68.868 0.122 0.000 0.930 255 T HN 0.595 nan 8.240 nan 0.000 0.508 256 T N -0.379 114.200 114.554 0.041 0.000 2.853 256 T HA 0.448 4.805 4.350 0.012 0.000 0.311 256 T C -1.028 173.494 174.700 -0.296 0.000 1.307 256 T CA -0.553 61.498 62.100 -0.081 0.000 1.019 256 T CB 2.091 70.931 68.868 -0.046 0.000 1.264 256 T HN -0.049 nan 8.240 nan 0.000 0.497 257 E N 0.577 120.615 120.200 -0.270 0.000 2.481 257 E HA 0.305 4.662 4.350 0.012 0.000 0.198 257 E C 1.855 178.228 176.600 -0.378 0.000 1.027 257 E CA -0.177 55.996 56.400 -0.378 0.000 0.900 257 E CB 0.185 29.747 29.700 -0.231 0.000 0.993 257 E HN 0.458 nan 8.360 nan 0.000 0.482 258 R N 0.408 120.733 120.500 -0.292 0.000 2.127 258 R HA -0.157 4.190 4.340 0.012 0.000 0.238 258 R C 1.108 177.376 176.300 -0.053 0.000 1.134 258 R CA 1.595 57.618 56.100 -0.128 0.000 0.975 258 R CB -0.114 30.172 30.300 -0.024 0.000 0.865 258 R HN 0.332 nan 8.270 nan 0.000 0.447 259 F N -1.800 118.146 119.950 -0.007 0.000 2.727 259 F HA 0.254 4.793 4.527 0.020 0.000 0.302 259 F C 1.308 177.087 175.800 -0.035 0.000 1.097 259 F CA -0.433 57.573 58.000 0.010 0.000 1.330 259 F CB -0.443 38.589 39.000 0.054 0.000 1.084 259 F HN -0.149 nan 8.300 nan 0.000 0.578 260 L N 0.887 121.980 121.223 -0.215 0.000 2.012 260 L HA -0.105 4.242 4.340 0.012 0.000 0.210 260 L C -0.168 176.668 176.870 -0.056 0.000 1.073 260 L CA 1.566 56.285 54.840 -0.201 0.000 0.748 260 L CB -2.134 39.703 42.059 -0.370 0.000 0.891 260 L HN 0.105 nan 8.230 nan 0.000 0.431 261 P HA -0.212 nan 4.420 nan 0.000 0.214 261 P C 2.000 179.339 177.300 0.064 0.000 1.163 261 P CA 1.520 64.624 63.100 0.007 0.000 0.889 261 P CB 0.049 31.753 31.700 0.007 0.000 0.790 262 L N -1.754 119.541 121.223 0.120 0.000 2.046 262 L HA -0.190 4.158 4.340 0.012 0.000 0.208 262 L C 2.407 179.388 176.870 0.185 0.000 1.077 262 L CA 1.038 55.993 54.840 0.192 0.000 0.747 262 L CB -1.009 41.209 42.059 0.265 0.000 0.896 262 L HN -0.009 nan 8.230 nan 0.000 0.432 263 L N 0.030 121.344 121.223 0.152 0.000 2.013 263 L HA -0.252 4.095 4.340 0.012 0.000 0.212 263 L C 2.658 179.552 176.870 0.040 0.000 1.073 263 L CA 1.853 56.745 54.840 0.087 0.000 0.753 263 L CB -0.486 41.639 42.059 0.110 0.000 0.890 263 L HN 0.077 nan 8.230 nan 0.000 0.432 264 R N -1.245 119.272 120.500 0.029 0.000 2.096 264 R HA -0.161 4.186 4.340 0.012 0.000 0.235 264 R C 2.336 178.659 176.300 0.037 0.000 1.127 264 R CA 1.881 57.989 56.100 0.013 0.000 0.968 264 R CB -0.461 29.834 30.300 -0.009 0.000 0.861 264 R HN 0.513 nan 8.270 nan 0.000 0.440 265 M N 0.376 120.018 119.600 0.069 0.000 2.080 265 M HA -0.245 4.242 4.480 0.012 0.000 0.260 265 M C 2.323 178.689 176.300 0.112 0.000 1.068 265 M CA 1.750 57.106 55.300 0.094 0.000 1.109 265 M CB -0.111 32.569 32.600 0.133 0.000 1.342 265 M HN 0.026 nan 8.290 nan 0.000 0.405 266 R N 0.571 121.145 120.500 0.123 0.000 2.080 266 R HA -0.150 4.197 4.340 0.012 0.000 0.236 266 R C 2.100 178.412 176.300 0.020 0.000 1.137 266 R CA 2.095 58.230 56.100 0.058 0.000 0.943 266 R CB -0.595 29.610 30.300 -0.158 0.000 0.846 266 R HN 0.525 nan 8.270 nan 0.000 0.431 267 L N 0.550 121.776 121.223 0.005 0.000 2.191 267 L HA -0.151 4.196 4.340 0.012 0.000 0.212 267 L C 1.488 178.367 176.870 0.016 0.000 1.103 267 L CA 0.978 55.820 54.840 0.003 0.000 0.769 267 L CB -0.389 41.667 42.059 -0.005 0.000 0.908 267 L HN 0.196 nan 8.230 nan 0.000 0.438 268 D N -0.775 119.640 120.400 0.026 0.000 2.355 268 D HA -0.049 4.599 4.640 0.012 0.000 0.218 268 D C 0.318 176.638 176.300 0.032 0.000 1.004 268 D CA 0.792 54.808 54.000 0.026 0.000 0.880 268 D CB 0.042 40.858 40.800 0.027 0.000 0.911 268 D HN 0.187 nan 8.370 nan 0.000 0.528 269 D N -0.417 120.009 120.400 0.044 0.000 2.408 269 D HA 0.184 4.831 4.640 0.012 0.000 0.261 269 D C -2.116 174.213 176.300 0.048 0.000 1.190 269 D CA -2.037 51.991 54.000 0.047 0.000 0.910 269 D CB 1.627 42.462 40.800 0.059 0.000 1.097 269 D HN -0.207 nan 8.370 nan 0.000 0.522 270 P HA -0.086 nan 4.420 nan 0.000 0.226 270 P C 1.317 178.638 177.300 0.035 0.000 1.153 270 P CA 0.660 63.778 63.100 0.031 0.000 0.777 270 P CB 0.205 31.919 31.700 0.023 0.000 0.794 271 S N -1.103 114.619 115.700 0.037 0.000 2.447 271 S HA 0.034 4.511 4.470 0.012 0.000 0.233 271 S C 1.915 176.546 174.600 0.051 0.000 1.006 271 S CA 1.140 59.362 58.200 0.036 0.000 0.957 271 S CB -1.475 61.744 63.200 0.031 0.000 0.773 271 S HN 0.290 nan 8.310 nan 0.000 0.507 272 G N 0.531 109.374 108.800 0.072 0.000 2.205 272 G HA2 -0.375 3.592 3.960 0.012 0.000 0.261 272 G HA3 -0.375 3.592 3.960 0.012 0.000 0.261 272 G C 1.134 176.111 174.900 0.128 0.000 0.980 272 G CA 1.042 46.209 45.100 0.111 0.000 0.632 272 G HN 0.938 nan 8.290 nan 0.000 0.533 273 S N 0.492 116.243 115.700 0.084 0.000 2.368 273 S HA -0.150 4.327 4.470 0.012 0.000 0.225 273 S C 2.249 176.892 174.600 0.072 0.000 1.030 273 S CA 2.057 60.296 58.200 0.064 0.000 0.999 273 S CB -0.299 62.925 63.200 0.040 0.000 0.844 273 S HN 0.537 nan 8.310 nan 0.000 0.459 274 N N 0.195 118.947 118.700 0.086 0.000 2.084 274 N HA -0.079 4.668 4.740 0.012 0.000 0.190 274 N C 1.482 177.053 175.510 0.102 0.000 1.030 274 N CA 1.583 54.683 53.050 0.083 0.000 0.849 274 N CB -0.909 37.629 38.487 0.085 0.000 1.012 274 N HN 0.629 nan 8.380 nan 0.000 0.423 275 Y N 1.764 122.095 120.300 0.051 0.000 2.114 275 Y HA -0.179 4.381 4.550 0.016 0.000 0.284 275 Y C 2.223 178.168 175.900 0.075 0.000 1.143 275 Y CA 1.284 59.422 58.100 0.064 0.000 1.135 275 Y CB -0.516 37.986 38.460 0.069 0.000 0.980 275 Y HN -0.182 nan 8.280 nan 0.000 0.499 276 V N -0.356 119.575 119.914 0.027 0.000 2.287 276 V HA -0.365 3.762 4.120 0.012 0.000 0.248 276 V C 2.292 178.357 176.094 -0.048 0.000 1.053 276 V CA 2.494 64.776 62.300 -0.030 0.000 1.027 276 V CB -1.206 30.656 31.823 0.065 0.000 0.646 276 V HN 0.501 nan 8.190 nan 0.000 0.447 277 T N 0.252 114.795 114.554 -0.017 0.000 2.708 277 T HA -0.141 4.216 4.350 0.012 0.000 0.266 277 T C 2.073 176.774 174.700 0.002 0.000 1.037 277 T CA 1.641 63.745 62.100 0.006 0.000 1.146 277 T CB -0.453 68.420 68.868 0.008 0.000 0.865 277 T HN 0.576 nan 8.240 nan 0.000 0.435 278 A N 1.210 123.997 122.820 -0.055 0.000 1.902 278 A HA -0.085 4.242 4.320 0.012 0.000 0.217 278 A C 2.235 179.744 177.584 -0.125 0.000 1.181 278 A CA 1.926 53.924 52.037 -0.065 0.000 0.623 278 A CB -0.623 18.346 19.000 -0.052 0.000 0.818 278 A HN 0.429 nan 8.150 nan 0.000 0.443 279 M N -1.250 118.173 119.600 -0.295 0.000 2.254 279 M HA -0.066 4.422 4.480 0.012 0.000 0.265 279 M C 1.912 178.134 176.300 -0.129 0.000 1.066 279 M CA 1.816 56.936 55.300 -0.301 0.000 1.123 279 M CB -0.701 31.521 32.600 -0.630 0.000 1.388 279 M HN 0.623 nan 8.290 nan 0.000 0.425 280 H N -0.026 119.004 119.070 -0.067 0.000 2.321 280 H HA -0.158 4.404 4.556 0.010 0.000 0.300 280 H C 2.220 177.622 175.328 0.125 0.000 1.087 280 H CA 2.137 58.268 56.048 0.139 0.000 1.319 280 H CB -0.068 29.770 29.762 0.128 0.000 1.379 280 H HN 0.428 nan 8.280 nan 0.000 0.501 281 R N 0.518 121.089 120.500 0.119 0.000 2.092 281 R HA -0.144 4.203 4.340 0.012 0.000 0.231 281 R C 2.381 178.632 176.300 -0.082 0.000 1.119 281 R CA 1.751 57.884 56.100 0.056 0.000 0.970 281 R CB -0.083 30.257 30.300 0.065 0.000 0.864 281 R HN 0.313 nan 8.270 nan 0.000 0.440 282 E N -0.260 119.857 120.200 -0.139 0.000 2.051 282 E HA -0.152 4.205 4.350 0.012 0.000 0.192 282 E C 1.733 177.989 176.600 -0.573 0.000 0.991 282 E CA 1.822 58.096 56.400 -0.211 0.000 0.799 282 E CB 0.034 29.656 29.700 -0.131 0.000 0.748 282 E HN 0.199 nan 8.360 nan 0.000 0.449 283 V N -0.164 119.323 119.914 -0.713 0.000 2.446 283 V HA -0.001 4.126 4.120 0.012 0.000 0.244 283 V C 0.696 176.244 176.094 -0.909 0.000 1.039 283 V CA 0.982 62.589 62.300 -1.155 0.000 1.045 283 V CB -0.360 30.808 31.823 -1.092 0.000 0.681 283 V HN 0.093 nan 8.190 nan 0.000 0.459 284 F N 0.000 119.743 119.950 -0.346 0.000 2.286 284 F HA 0.000 4.533 4.527 0.009 0.000 0.279 284 F CA 0.000 57.858 58.000 -0.236 0.000 1.383 284 F CB 0.000 38.751 39.000 -0.414 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574