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 1qyw_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 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 R N 0.334 120.821 120.500 -0.022 0.000 2.615 2 R HA 0.541 4.888 4.340 0.012 0.000 0.270 2 R C -0.298 175.989 176.300 -0.022 0.000 1.081 2 R CA -0.167 55.904 56.100 -0.049 0.000 1.154 2 R CB 0.678 30.964 30.300 -0.024 0.000 1.063 2 R HN 0.674 nan 8.270 nan 0.000 0.519 3 T N 1.914 116.431 114.554 -0.061 0.000 2.737 3 T HA 0.137 4.494 4.350 0.012 0.000 0.296 3 T C -0.076 174.706 174.700 0.138 0.000 0.922 3 T CA -0.368 61.753 62.100 0.035 0.000 1.079 3 T CB 0.666 69.541 68.868 0.011 0.000 0.892 3 T HN 0.139 nan 8.240 nan 0.000 0.514 4 V N 5.522 125.520 119.914 0.140 0.000 2.432 4 V HA 0.285 4.412 4.120 0.012 0.000 0.271 4 V C 0.217 176.416 176.094 0.174 0.000 1.046 4 V CA -0.431 61.977 62.300 0.180 0.000 0.945 4 V CB 1.060 33.002 31.823 0.198 0.000 0.992 4 V HN 0.638 nan 8.190 nan 0.000 0.471 5 V N 6.683 126.703 119.914 0.177 0.000 2.555 5 V HA 0.547 4.674 4.120 0.012 0.000 0.302 5 V C -0.365 175.792 176.094 0.104 0.000 1.038 5 V CA -0.643 61.717 62.300 0.099 0.000 0.887 5 V CB 1.911 33.758 31.823 0.040 0.000 0.991 5 V HN 0.717 nan 8.190 nan 0.000 0.434 6 L N 5.891 127.113 121.223 -0.002 0.000 2.381 6 L HA 0.706 5.053 4.340 0.012 0.000 0.274 6 L C -1.192 175.614 176.870 -0.107 0.000 0.988 6 L CA -0.254 54.563 54.840 -0.038 0.000 0.824 6 L CB 1.383 43.332 42.059 -0.184 0.000 1.263 6 L HN 0.588 nan 8.230 nan 0.000 0.410 7 I N 3.717 124.242 120.570 -0.076 0.000 2.436 7 I HA 0.375 4.552 4.170 0.012 0.000 0.289 7 I C 0.135 176.204 176.117 -0.079 0.000 1.010 7 I CA -0.556 60.685 61.300 -0.098 0.000 1.098 7 I CB 2.320 40.244 38.000 -0.126 0.000 1.266 7 I HN 0.583 nan 8.210 nan 0.000 0.434 8 T N 1.144 115.656 114.554 -0.071 0.000 2.922 8 T HA 0.567 4.924 4.350 0.012 0.000 0.285 8 T C 0.762 175.437 174.700 -0.041 0.000 1.005 8 T CA -0.055 62.019 62.100 -0.043 0.000 1.061 8 T CB 1.554 70.407 68.868 -0.024 0.000 1.007 8 T HN 1.125 nan 8.240 nan 0.000 0.502 9 G N 0.427 109.210 108.800 -0.028 0.000 2.353 9 G HA2 -0.200 3.768 3.960 0.012 0.000 0.294 9 G HA3 -0.200 3.768 3.960 0.012 0.000 0.294 9 G C 0.397 175.265 174.900 -0.052 0.000 1.077 9 G CA -0.200 44.884 45.100 -0.026 0.000 1.098 9 G HN 1.010 nan 8.290 nan 0.000 0.511 10 C N 0.698 119.956 119.300 -0.070 0.000 2.780 10 C HA 0.341 4.808 4.460 0.012 0.000 0.287 10 C C 2.605 177.527 174.990 -0.113 0.000 1.288 10 C CA 0.615 59.567 59.018 -0.110 0.000 1.713 10 C CB -0.786 26.869 27.740 -0.143 0.000 1.955 10 C HN 1.025 nan 8.230 nan 0.000 0.613 11 S N 0.988 116.645 115.700 -0.071 0.000 2.481 11 S HA 0.027 4.504 4.470 0.012 0.000 0.231 11 S C 0.686 175.250 174.600 -0.060 0.000 0.996 11 S CA 0.923 59.086 58.200 -0.063 0.000 0.942 11 S CB -0.148 63.036 63.200 -0.027 0.000 0.768 11 S HN 0.712 nan 8.310 nan 0.000 0.520 12 S N -1.726 113.946 115.700 -0.047 0.000 2.661 12 S HA 0.695 5.172 4.470 0.012 0.000 0.268 12 S C 0.525 175.137 174.600 0.021 0.000 1.162 12 S CA -0.436 57.753 58.200 -0.019 0.000 0.817 12 S CB 0.563 63.770 63.200 0.012 0.000 1.141 12 S HN 1.583 nan 8.310 nan 0.000 0.477 13 G N 1.081 109.944 108.800 0.105 0.000 2.581 13 G HA2 -0.273 3.694 3.960 0.012 0.000 0.291 13 G HA3 -0.273 3.694 3.960 0.012 0.000 0.291 13 G C 0.699 175.704 174.900 0.175 0.000 1.277 13 G CA 0.448 45.641 45.100 0.156 0.000 0.959 13 G HN 1.317 nan 8.290 nan 0.000 0.554 14 I N 1.420 122.030 120.570 0.067 0.000 2.194 14 I HA -0.141 4.036 4.170 0.012 0.000 0.246 14 I C 3.076 179.120 176.117 -0.121 0.000 1.093 14 I CA 2.146 63.433 61.300 -0.022 0.000 1.355 14 I CB -0.738 37.240 38.000 -0.036 0.000 1.046 14 I HN 0.651 nan 8.210 nan 0.000 0.413 15 G N 0.704 109.436 108.800 -0.114 0.000 2.402 15 G HA2 -0.225 3.742 3.960 0.012 0.000 0.216 15 G HA3 -0.225 3.742 3.960 0.012 0.000 0.216 15 G C 1.749 176.547 174.900 -0.170 0.000 1.162 15 G CA 0.569 45.567 45.100 -0.170 0.000 0.777 15 G HN 0.354 nan 8.290 nan 0.000 0.539 16 L N -0.470 120.668 121.223 -0.142 0.000 2.012 16 L HA -0.117 4.230 4.340 0.012 0.000 0.210 16 L C 2.799 179.506 176.870 -0.270 0.000 1.073 16 L CA 1.654 56.355 54.840 -0.231 0.000 0.748 16 L CB -0.360 41.540 42.059 -0.264 0.000 0.891 16 L HN 0.267 nan 8.230 nan 0.000 0.431 17 H N -0.823 118.160 119.070 -0.145 0.000 2.389 17 H HA -0.160 4.403 4.556 0.011 0.000 0.299 17 H C 2.144 177.364 175.328 -0.180 0.000 1.081 17 H CA 1.722 57.688 56.048 -0.136 0.000 1.345 17 H CB 0.022 29.725 29.762 -0.098 0.000 1.393 17 H HN 0.339 nan 8.280 nan 0.000 0.520 18 L N 1.238 122.374 121.223 -0.145 0.000 2.017 18 L HA -0.091 4.256 4.340 0.012 0.000 0.208 18 L C 2.621 179.346 176.870 -0.242 0.000 1.073 18 L CA 1.814 56.499 54.840 -0.257 0.000 0.745 18 L CB -0.813 40.964 42.059 -0.470 0.000 0.894 18 L HN 0.145 nan 8.230 nan 0.000 0.432 19 A N -0.672 122.008 122.820 -0.235 0.000 1.883 19 A HA -0.192 4.135 4.320 0.012 0.000 0.217 19 A C 2.272 179.733 177.584 -0.206 0.000 1.186 19 A CA 2.683 54.585 52.037 -0.225 0.000 0.624 19 A CB -1.385 17.474 19.000 -0.235 0.000 0.822 19 A HN 0.539 nan 8.150 nan 0.000 0.444 20 V N -1.938 117.857 119.914 -0.199 0.000 2.591 20 V HA -0.098 4.030 4.120 0.012 0.000 0.249 20 V C 2.357 178.385 176.094 -0.110 0.000 1.053 20 V CA 2.109 64.315 62.300 -0.157 0.000 1.068 20 V CB -1.015 30.709 31.823 -0.165 0.000 0.689 20 V HN 0.495 nan 8.190 nan 0.000 0.462 21 R N 1.158 121.591 120.500 -0.112 0.000 2.073 21 R HA -0.021 4.326 4.340 0.012 0.000 0.234 21 R C 2.043 178.270 176.300 -0.122 0.000 1.134 21 R CA 2.146 58.190 56.100 -0.093 0.000 0.952 21 R CB -1.012 29.230 30.300 -0.096 0.000 0.850 21 R HN 0.576 nan 8.270 nan 0.000 0.433 22 L N -0.236 120.857 121.223 -0.216 0.000 2.056 22 L HA 0.013 4.361 4.340 0.012 0.000 0.207 22 L C 2.551 179.387 176.870 -0.058 0.000 1.078 22 L CA 1.273 55.922 54.840 -0.318 0.000 0.749 22 L CB -0.634 41.099 42.059 -0.543 0.000 0.901 22 L HN 0.364 nan 8.230 nan 0.000 0.433 23 A N -0.104 122.678 122.820 -0.064 0.000 1.969 23 A HA -0.166 4.162 4.320 0.012 0.000 0.218 23 A C 2.350 179.951 177.584 0.028 0.000 1.169 23 A CA 1.756 53.791 52.037 -0.004 0.000 0.635 23 A CB -0.508 18.458 19.000 -0.058 0.000 0.810 23 A HN 0.499 nan 8.150 nan 0.000 0.445 24 S N -0.479 115.226 115.700 0.009 0.000 2.605 24 S HA 0.102 4.579 4.470 0.012 0.000 0.217 24 S C 0.216 174.844 174.600 0.048 0.000 0.958 24 S CA 0.174 58.387 58.200 0.023 0.000 0.919 24 S CB -0.646 62.556 63.200 0.003 0.000 0.780 24 S HN 0.453 nan 8.310 nan 0.000 0.507 25 D N 3.183 123.637 120.400 0.090 0.000 2.583 25 D HA 0.111 4.758 4.640 0.012 0.000 0.232 25 D C -1.376 174.974 176.300 0.084 0.000 1.128 25 D CA -1.090 52.984 54.000 0.123 0.000 0.859 25 D CB 0.851 41.823 40.800 0.287 0.000 1.169 25 D HN 0.041 nan 8.370 nan 0.000 0.481 26 P HA -0.182 nan 4.420 nan 0.000 0.216 26 P C 1.115 178.431 177.300 0.027 0.000 1.150 26 P CA 1.307 64.428 63.100 0.036 0.000 0.843 26 P CB -0.002 31.716 31.700 0.030 0.000 0.787 27 S N -1.197 114.519 115.700 0.026 0.000 2.515 27 S HA -0.153 4.325 4.470 0.012 0.000 0.231 27 S C 1.020 175.603 174.600 -0.027 0.000 0.987 27 S CA 0.395 58.590 58.200 -0.009 0.000 0.936 27 S CB -1.143 62.037 63.200 -0.033 0.000 0.766 27 S HN 0.228 nan 8.310 nan 0.000 0.528 28 Q N 0.078 119.878 119.800 0.001 0.000 2.457 28 Q HA -0.174 4.173 4.340 0.012 0.000 0.283 28 Q C 0.821 176.776 176.000 -0.075 0.000 1.234 28 Q CA 0.639 56.439 55.803 -0.005 0.000 0.877 28 Q CB -2.347 26.388 28.738 -0.005 0.000 1.250 28 Q HN 0.608 nan 8.270 nan 0.000 0.481 29 S N -0.848 114.735 115.700 -0.195 0.000 2.414 29 S HA 0.038 4.515 4.470 0.012 0.000 0.227 29 S C 0.317 174.593 174.600 -0.541 0.000 1.022 29 S CA 0.752 58.668 58.200 -0.473 0.000 0.958 29 S CB 0.171 62.802 63.200 -0.948 0.000 0.797 29 S HN 0.364 nan 8.310 nan 0.000 0.493 30 F N 1.320 121.262 119.950 -0.013 0.000 2.458 30 F HA 0.602 5.137 4.527 0.013 0.000 0.330 30 F C -0.006 175.774 175.800 -0.033 0.000 1.082 30 F CA -1.327 56.663 58.000 -0.018 0.000 0.995 30 F CB 1.039 40.024 39.000 -0.026 0.000 1.170 30 F HN -0.285 nan 8.300 nan 0.000 0.478 31 K N 2.205 122.692 120.400 0.145 0.000 2.425 31 K HA 0.636 4.963 4.320 0.012 0.000 0.259 31 K C -1.841 174.744 176.600 -0.025 0.000 0.978 31 K CA -0.356 55.942 56.287 0.017 0.000 0.883 31 K CB 1.072 33.571 32.500 -0.002 0.000 1.110 31 K HN 0.460 nan 8.250 nan 0.000 0.436 32 V N 5.725 125.572 119.914 -0.112 0.000 2.435 32 V HA 0.377 4.504 4.120 0.012 0.000 0.290 32 V C -0.915 175.029 176.094 -0.250 0.000 1.030 32 V CA -0.736 61.495 62.300 -0.116 0.000 0.881 32 V CB 0.992 32.748 31.823 -0.112 0.000 0.983 32 V HN 0.629 nan 8.190 nan 0.000 0.445 33 Y N 3.005 123.287 120.300 -0.029 0.000 2.504 33 Y HA 0.608 5.165 4.550 0.012 0.000 0.339 33 Y C 0.658 176.516 175.900 -0.069 0.000 0.974 33 Y CA -0.425 57.659 58.100 -0.027 0.000 1.232 33 Y CB 1.253 39.710 38.460 -0.004 0.000 1.108 33 Y HN 0.695 nan 8.280 nan 0.000 0.509 34 A N 3.020 125.842 122.820 0.002 0.000 2.279 34 A HA 0.493 4.820 4.320 0.012 0.000 0.306 34 A C 0.347 177.917 177.584 -0.024 0.000 1.300 34 A CA -0.462 51.532 52.037 -0.073 0.000 0.925 34 A CB -0.215 18.667 19.000 -0.196 0.000 1.152 34 A HN 0.653 nan 8.150 nan 0.000 0.544 35 T N 0.701 115.246 114.554 -0.015 0.000 2.902 35 T HA 0.749 5.106 4.350 0.012 0.000 0.283 35 T C -0.553 174.140 174.700 -0.012 0.000 1.009 35 T CA -0.543 61.562 62.100 0.008 0.000 1.051 35 T CB 0.696 69.578 68.868 0.023 0.000 0.999 35 T HN 0.338 nan 8.240 nan 0.000 0.474 36 L N 2.490 123.717 121.223 0.006 0.000 2.445 36 L HA 0.586 4.934 4.340 0.012 0.000 0.262 36 L C 1.385 178.266 176.870 0.017 0.000 0.974 36 L CA -0.953 53.888 54.840 0.002 0.000 0.822 36 L CB 1.950 44.009 42.059 -0.001 0.000 1.339 36 L HN 0.551 nan 8.230 nan 0.000 0.409 37 R N 0.627 121.136 120.500 0.015 0.000 2.073 37 R HA -0.009 4.338 4.340 0.012 0.000 0.234 37 R C -0.592 175.723 176.300 0.025 0.000 1.134 37 R CA 1.460 57.572 56.100 0.021 0.000 0.952 37 R CB 0.127 30.439 30.300 0.020 0.000 0.850 37 R HN 0.652 nan 8.270 nan 0.000 0.433 38 D N 0.435 120.849 120.400 0.024 0.000 2.481 38 D HA 0.132 4.779 4.640 0.012 0.000 0.246 38 D C 0.855 177.176 176.300 0.035 0.000 1.109 38 D CA -0.310 53.707 54.000 0.028 0.000 0.845 38 D CB 1.930 42.745 40.800 0.025 0.000 1.160 38 D HN 0.013 nan 8.370 nan 0.000 0.534 39 L N 2.054 123.304 121.223 0.045 0.000 2.353 39 L HA -0.191 4.156 4.340 0.012 0.000 0.220 39 L C 2.433 179.342 176.870 0.064 0.000 1.133 39 L CA 1.067 55.944 54.840 0.063 0.000 0.798 39 L CB -0.254 41.849 42.059 0.072 0.000 0.922 39 L HN 0.336 nan 8.230 nan 0.000 0.445 40 K N -0.183 120.245 120.400 0.048 0.000 2.360 40 K HA -0.127 4.200 4.320 0.012 0.000 0.201 40 K C 1.439 178.066 176.600 0.045 0.000 1.046 40 K CA 1.597 57.911 56.287 0.045 0.000 0.945 40 K CB -0.518 32.001 32.500 0.032 0.000 0.750 40 K HN 0.310 nan 8.250 nan 0.000 0.464 41 T N -1.165 113.413 114.554 0.039 0.000 3.163 41 T HA 0.025 4.382 4.350 0.012 0.000 0.252 41 T C 1.456 176.173 174.700 0.029 0.000 1.056 41 T CA -0.194 61.923 62.100 0.028 0.000 0.947 41 T CB 0.165 69.042 68.868 0.014 0.000 1.016 41 T HN 0.534 nan 8.240 nan 0.000 0.554 42 Q N 0.501 120.340 119.800 0.065 0.000 2.444 42 Q HA 0.232 4.580 4.340 0.012 0.000 0.206 42 Q C 2.099 178.179 176.000 0.133 0.000 0.948 42 Q CA 0.574 56.420 55.803 0.073 0.000 0.946 42 Q CB -0.556 28.288 28.738 0.176 0.000 1.027 42 Q HN 0.476 nan 8.270 nan 0.000 0.513 43 G N 1.908 110.786 108.800 0.130 0.000 2.421 43 G HA2 -0.239 3.729 3.960 0.012 0.000 0.216 43 G HA3 -0.239 3.729 3.960 0.012 0.000 0.216 43 G C 1.588 176.541 174.900 0.088 0.000 1.171 43 G CA 0.473 45.661 45.100 0.147 0.000 0.775 43 G HN 0.256 nan 8.290 nan 0.000 0.543 44 R N -0.616 119.894 120.500 0.016 0.000 2.096 44 R HA -0.010 4.338 4.340 0.012 0.000 0.235 44 R C 2.492 178.737 176.300 -0.091 0.000 1.127 44 R CA 1.078 57.161 56.100 -0.028 0.000 0.968 44 R CB -0.524 29.749 30.300 -0.046 0.000 0.861 44 R HN 0.385 nan 8.270 nan 0.000 0.440 45 L N -0.074 121.054 121.223 -0.159 0.000 2.012 45 L HA -0.152 4.195 4.340 0.012 0.000 0.210 45 L C 1.691 178.366 176.870 -0.324 0.000 1.073 45 L CA 1.800 56.449 54.840 -0.318 0.000 0.748 45 L CB -0.526 41.256 42.059 -0.461 0.000 0.891 45 L HN 0.171 nan 8.230 nan 0.000 0.431 46 W N 0.029 121.298 121.300 -0.051 0.000 2.402 46 W HA -0.111 4.558 4.660 0.014 0.000 0.286 46 W C 2.633 179.127 176.519 -0.041 0.000 1.221 46 W CA 1.098 58.417 57.345 -0.042 0.000 1.257 46 W CB -0.104 29.338 29.460 -0.030 0.000 1.120 46 W HN 0.293 nan 8.180 nan 0.000 0.551 47 E N 0.620 120.908 120.200 0.148 0.000 2.106 47 E HA -0.205 4.152 4.350 0.012 0.000 0.192 47 E C 2.240 178.856 176.600 0.026 0.000 0.984 47 E CA 1.384 57.831 56.400 0.077 0.000 0.806 47 E CB -0.161 29.567 29.700 0.046 0.000 0.750 47 E HN 0.192 nan 8.360 nan 0.000 0.458 48 A N 1.232 124.031 122.820 -0.036 0.000 1.898 48 A HA -0.026 4.302 4.320 0.012 0.000 0.216 48 A C 2.384 179.938 177.584 -0.051 0.000 1.181 48 A CA 1.572 53.564 52.037 -0.074 0.000 0.620 48 A CB -0.641 18.250 19.000 -0.181 0.000 0.819 48 A HN 0.393 nan 8.150 nan 0.000 0.442 49 A N 0.066 122.857 122.820 -0.049 0.000 1.883 49 A HA -0.194 4.133 4.320 0.012 0.000 0.217 49 A C 2.204 179.824 177.584 0.061 0.000 1.186 49 A CA 2.182 54.213 52.037 -0.009 0.000 0.624 49 A CB -0.452 18.549 19.000 0.002 0.000 0.822 49 A HN 0.499 nan 8.150 nan 0.000 0.444 50 R N -0.071 120.489 120.500 0.099 0.000 2.092 50 R HA 0.032 4.379 4.340 0.012 0.000 0.231 50 R C 2.114 178.439 176.300 0.041 0.000 1.119 50 R CA 1.703 57.849 56.100 0.078 0.000 0.970 50 R CB -0.675 29.675 30.300 0.083 0.000 0.864 50 R HN 0.382 nan 8.270 nan 0.000 0.440 51 A N 0.286 123.122 122.820 0.028 0.000 1.972 51 A HA -0.068 4.259 4.320 0.012 0.000 0.219 51 A C 1.918 179.509 177.584 0.012 0.000 1.169 51 A CA 1.296 53.343 52.037 0.016 0.000 0.635 51 A CB -0.388 18.617 19.000 0.009 0.000 0.810 51 A HN 0.376 nan 8.150 nan 0.000 0.446 52 L N -1.529 119.700 121.223 0.009 0.000 2.607 52 L HA 0.289 4.636 4.340 0.012 0.000 0.228 52 L C 1.279 178.158 176.870 0.014 0.000 1.123 52 L CA 0.269 55.113 54.840 0.007 0.000 0.890 52 L CB -0.183 41.873 42.059 -0.005 0.000 1.103 52 L HN 0.501 nan 8.230 nan 0.000 0.468 53 A N -0.658 122.176 122.820 0.023 0.000 2.687 53 A HA -0.234 4.093 4.320 0.012 0.000 0.299 53 A C 0.556 178.159 177.584 0.031 0.000 1.497 53 A CA 0.232 52.285 52.037 0.028 0.000 0.751 53 A CB -2.746 16.267 19.000 0.021 0.000 1.048 53 A HN 0.426 nan 8.150 nan 0.000 0.464 54 C N 1.169 120.491 119.300 0.038 0.000 2.633 54 C HA 0.399 4.867 4.460 0.012 0.000 0.415 54 C C -0.890 174.131 174.990 0.051 0.000 1.393 54 C CA -0.230 58.812 59.018 0.039 0.000 1.700 54 C CB -0.457 27.307 27.740 0.040 0.000 2.541 54 C HN 0.670 nan 8.230 nan 0.000 0.603 55 P HA 0.152 nan 4.420 nan 0.000 0.268 55 P C -2.486 174.841 177.300 0.044 0.000 1.208 55 P CA -0.801 62.320 63.100 0.034 0.000 0.777 55 P CB -0.247 31.468 31.700 0.025 0.000 0.875 56 P HA 0.090 nan 4.420 nan 0.000 0.263 56 P C 0.925 178.241 177.300 0.028 0.000 1.195 56 P CA 1.211 64.331 63.100 0.032 0.000 0.762 56 P CB -0.025 31.681 31.700 0.011 0.000 0.799 57 G N 2.643 111.465 108.800 0.036 0.000 2.175 57 G HA2 -0.299 3.668 3.960 0.012 0.000 0.244 57 G HA3 -0.299 3.668 3.960 0.012 0.000 0.244 57 G C 1.151 176.047 174.900 -0.007 0.000 0.982 57 G CA 0.491 45.599 45.100 0.014 0.000 0.641 57 G HN 0.580 nan 8.290 nan 0.000 0.527 58 S N -1.348 114.358 115.700 0.011 0.000 2.446 58 S HA 0.551 5.028 4.470 0.012 0.000 0.225 58 S C 0.633 175.203 174.600 -0.050 0.000 1.016 58 S CA 1.174 59.369 58.200 -0.007 0.000 0.943 58 S CB 0.493 63.704 63.200 0.018 0.000 0.786 58 S HN 1.265 nan 8.310 nan 0.000 0.508 59 L N 1.664 122.872 121.223 -0.024 0.000 2.410 59 L HA 0.683 5.030 4.340 0.012 0.000 0.270 59 L C -1.654 175.229 176.870 0.022 0.000 0.983 59 L CA -0.284 54.509 54.840 -0.077 0.000 0.822 59 L CB 2.033 44.020 42.059 -0.120 0.000 1.285 59 L HN -0.021 nan 8.230 nan 0.000 0.409 60 E N 2.118 122.272 120.200 -0.077 0.000 2.340 60 E HA 0.565 4.922 4.350 0.012 0.000 0.273 60 E C -1.050 175.601 176.600 0.085 0.000 0.891 60 E CA -0.532 55.916 56.400 0.080 0.000 0.757 60 E CB 2.157 31.838 29.700 -0.030 0.000 1.231 60 E HN 0.649 nan 8.360 nan 0.000 0.439 61 T N -0.371 114.314 114.554 0.219 0.000 2.859 61 T HA 0.802 5.160 4.350 0.012 0.000 0.281 61 T C 0.194 175.001 174.700 0.178 0.000 1.005 61 T CA -0.751 61.439 62.100 0.150 0.000 1.025 61 T CB 0.773 69.749 68.868 0.180 0.000 0.977 61 T HN 0.251 nan 8.240 nan 0.000 0.458 62 L N 1.506 122.813 121.223 0.139 0.000 2.388 62 L HA 0.509 4.856 4.340 0.012 0.000 0.264 62 L C -0.028 176.891 176.870 0.082 0.000 0.998 62 L CA -1.102 53.812 54.840 0.123 0.000 0.817 62 L CB 2.508 44.642 42.059 0.126 0.000 1.338 62 L HN 0.698 nan 8.230 nan 0.000 0.414 63 Q N 2.993 122.835 119.800 0.071 0.000 2.286 63 Q HA 0.563 4.910 4.340 0.012 0.000 0.257 63 Q C -1.404 174.624 176.000 0.048 0.000 0.941 63 Q CA -0.187 55.648 55.803 0.054 0.000 0.912 63 Q CB 1.293 30.061 28.738 0.049 0.000 1.192 63 Q HN 0.546 nan 8.270 nan 0.000 0.410 64 L N 4.330 125.577 121.223 0.041 0.000 2.596 64 L HA 0.353 4.700 4.340 0.012 0.000 0.265 64 L C -1.913 174.978 176.870 0.035 0.000 0.962 64 L CA -0.580 54.285 54.840 0.042 0.000 0.891 64 L CB 1.782 43.870 42.059 0.049 0.000 1.248 64 L HN 0.650 nan 8.230 nan 0.000 0.410 65 D N 3.460 123.880 120.400 0.034 0.000 2.392 65 D HA 0.213 4.861 4.640 0.012 0.000 0.228 65 D C 1.010 177.330 176.300 0.032 0.000 1.074 65 D CA -0.488 53.529 54.000 0.030 0.000 0.838 65 D CB 1.963 42.779 40.800 0.026 0.000 1.067 65 D HN 0.345 nan 8.370 nan 0.000 0.511 66 V N 2.676 122.609 119.914 0.032 0.000 3.078 66 V HA -0.069 4.058 4.120 0.012 0.000 0.265 66 V C 1.711 177.823 176.094 0.030 0.000 1.122 66 V CA 0.993 63.314 62.300 0.035 0.000 1.141 66 V CB -0.759 31.084 31.823 0.034 0.000 0.735 66 V HN 0.433 nan 8.190 nan 0.000 0.498 67 R N 0.742 121.258 120.500 0.026 0.000 2.276 67 R HA 0.119 4.467 4.340 0.012 0.000 0.203 67 R C 0.409 176.721 176.300 0.019 0.000 1.017 67 R CA 0.821 56.934 56.100 0.022 0.000 1.010 67 R CB -0.050 30.262 30.300 0.021 0.000 0.900 67 R HN 0.540 nan 8.270 nan 0.000 0.469 68 D N -0.220 120.192 120.400 0.020 0.000 2.471 68 D HA 0.053 4.700 4.640 0.012 0.000 0.245 68 D C 0.712 177.021 176.300 0.016 0.000 1.116 68 D CA -0.310 53.699 54.000 0.016 0.000 0.853 68 D CB 1.466 42.275 40.800 0.016 0.000 1.123 68 D HN -0.027 nan 8.370 nan 0.000 0.540 69 S N 3.686 119.392 115.700 0.010 0.000 2.419 69 S HA -0.182 4.295 4.470 0.012 0.000 0.235 69 S C 1.523 176.121 174.600 -0.004 0.000 1.019 69 S CA 0.734 58.936 58.200 0.003 0.000 0.982 69 S CB -0.069 63.129 63.200 -0.004 0.000 0.789 69 S HN 0.477 nan 8.310 nan 0.000 0.490 70 K N 1.043 121.442 120.400 -0.002 0.000 2.097 70 K HA 0.011 4.339 4.320 0.012 0.000 0.205 70 K C 2.542 179.143 176.600 0.002 0.000 1.050 70 K CA 1.195 57.480 56.287 -0.004 0.000 0.938 70 K CB -0.389 32.110 32.500 -0.001 0.000 0.718 70 K HN 0.462 nan 8.250 nan 0.000 0.442 71 S N 0.754 116.461 115.700 0.012 0.000 2.387 71 S HA -0.082 4.396 4.470 0.012 0.000 0.226 71 S C 2.044 176.662 174.600 0.030 0.000 1.026 71 S CA 0.744 58.956 58.200 0.021 0.000 0.972 71 S CB -0.082 63.133 63.200 0.026 0.000 0.814 71 S HN 0.044 nan 8.310 nan 0.000 0.477 72 V N 2.202 122.136 119.914 0.034 0.000 2.295 72 V HA -0.134 3.993 4.120 0.012 0.000 0.246 72 V C 2.924 179.026 176.094 0.014 0.000 1.049 72 V CA 1.839 64.175 62.300 0.059 0.000 1.024 72 V CB -1.387 30.473 31.823 0.062 0.000 0.648 72 V HN 0.612 nan 8.190 nan 0.000 0.447 73 A N -0.054 122.747 122.820 -0.032 0.000 1.902 73 A HA -0.108 4.220 4.320 0.012 0.000 0.217 73 A C 2.397 179.949 177.584 -0.053 0.000 1.181 73 A CA 2.099 54.090 52.037 -0.076 0.000 0.623 73 A CB -0.779 18.183 19.000 -0.063 0.000 0.818 73 A HN 0.580 nan 8.150 nan 0.000 0.443 74 A N -0.366 122.442 122.820 -0.020 0.000 1.969 74 A HA 0.231 4.559 4.320 0.012 0.000 0.218 74 A C 2.434 180.019 177.584 0.001 0.000 1.169 74 A CA 1.851 53.882 52.037 -0.009 0.000 0.635 74 A CB -0.803 18.199 19.000 0.004 0.000 0.810 74 A HN 0.972 nan 8.150 nan 0.000 0.445 75 A N -0.265 122.567 122.820 0.021 0.000 1.897 75 A HA -0.105 4.223 4.320 0.012 0.000 0.215 75 A C 2.227 179.828 177.584 0.028 0.000 1.181 75 A CA 1.487 53.546 52.037 0.038 0.000 0.620 75 A CB -0.489 18.556 19.000 0.075 0.000 0.821 75 A HN 0.524 nan 8.150 nan 0.000 0.443 76 R N -0.386 120.139 120.500 0.042 0.000 2.105 76 R HA -0.197 4.150 4.340 0.012 0.000 0.239 76 R C 1.762 178.020 176.300 -0.071 0.000 1.135 76 R CA 1.880 57.969 56.100 -0.017 0.000 0.967 76 R CB -0.192 29.891 30.300 -0.361 0.000 0.861 76 R HN 0.438 nan 8.270 nan 0.000 0.442 77 E N -0.062 120.097 120.200 -0.068 0.000 2.204 77 E HA -0.078 4.279 4.350 0.012 0.000 0.194 77 E C 1.736 178.311 176.600 -0.042 0.000 0.989 77 E CA 0.794 57.163 56.400 -0.053 0.000 0.824 77 E CB 0.091 29.766 29.700 -0.041 0.000 0.756 77 E HN 0.197 nan 8.360 nan 0.000 0.477 78 R N -0.012 120.459 120.500 -0.048 0.000 2.307 78 R HA 0.062 4.409 4.340 0.012 0.000 0.199 78 R C 0.026 176.249 176.300 -0.130 0.000 1.000 78 R CA 0.138 56.214 56.100 -0.040 0.000 1.023 78 R CB -0.094 30.206 30.300 -0.000 0.000 0.908 78 R HN 0.022 nan 8.270 nan 0.000 0.473 79 V N 3.210 122.977 119.914 -0.245 0.000 2.364 79 V HA -0.054 4.074 4.120 0.012 0.000 0.252 79 V C 1.873 177.933 176.094 -0.057 0.000 1.075 79 V CA 0.455 62.523 62.300 -0.387 0.000 1.033 79 V CB 0.371 31.987 31.823 -0.344 0.000 1.116 79 V HN 0.391 nan 8.190 nan 0.000 0.488 80 T N 1.638 116.243 114.554 0.084 0.000 2.803 80 T HA -0.232 4.126 4.350 0.012 0.000 0.269 80 T C 1.353 176.108 174.700 0.093 0.000 1.052 80 T CA 1.520 63.682 62.100 0.104 0.000 1.136 80 T CB -0.171 68.781 68.868 0.141 0.000 0.864 80 T HN 0.586 nan 8.240 nan 0.000 0.467 81 E N 1.510 121.784 120.200 0.124 0.000 2.338 81 E HA 0.263 4.621 4.350 0.012 0.000 0.197 81 E C 1.720 178.361 176.600 0.067 0.000 1.007 81 E CA 0.683 57.143 56.400 0.099 0.000 0.849 81 E CB -0.921 28.856 29.700 0.129 0.000 0.774 81 E HN 0.725 nan 8.360 nan 0.000 0.506 82 G N 1.219 110.049 108.800 0.050 0.000 2.160 82 G HA2 -0.374 3.593 3.960 0.012 0.000 0.251 82 G HA3 -0.374 3.593 3.960 0.012 0.000 0.251 82 G C 0.045 174.973 174.900 0.047 0.000 1.008 82 G CA 0.621 45.741 45.100 0.033 0.000 0.724 82 G HN 0.419 nan 8.290 nan 0.000 0.514 83 R N -2.512 118.030 120.500 0.070 0.000 2.664 83 R HA 0.671 5.018 4.340 0.012 0.000 0.266 83 R C -1.829 174.540 176.300 0.115 0.000 1.046 83 R CA -1.017 55.137 56.100 0.090 0.000 0.885 83 R CB 1.302 31.649 30.300 0.078 0.000 1.254 83 R HN 0.412 nan 8.270 nan 0.000 0.465 84 V N 2.501 122.495 119.914 0.134 0.000 2.483 84 V HA 0.218 4.345 4.120 0.012 0.000 0.297 84 V C -0.228 175.923 176.094 0.094 0.000 1.027 84 V CA -0.538 61.828 62.300 0.111 0.000 0.855 84 V CB 1.699 33.568 31.823 0.078 0.000 0.995 84 V HN 0.905 nan 8.190 nan 0.000 0.424 85 D N 2.697 123.152 120.400 0.092 0.000 2.183 85 D HA 0.047 4.695 4.640 0.012 0.000 0.205 85 D C 0.312 176.662 176.300 0.083 0.000 0.962 85 D CA 1.312 55.367 54.000 0.092 0.000 0.849 85 D CB 0.986 41.845 40.800 0.099 0.000 0.978 85 D HN 0.336 nan 8.370 nan 0.000 0.488 86 V N 1.959 121.914 119.914 0.070 0.000 2.525 86 V HA 0.261 4.389 4.120 0.012 0.000 0.299 86 V C -0.769 175.313 176.094 -0.020 0.000 1.034 86 V CA -0.889 61.438 62.300 0.046 0.000 0.863 86 V CB 2.502 34.366 31.823 0.069 0.000 0.999 86 V HN -0.053 nan 8.190 nan 0.000 0.423 87 L N 6.627 127.818 121.223 -0.053 0.000 2.296 87 L HA 0.753 5.100 4.340 0.012 0.000 0.286 87 L C -0.592 176.234 176.870 -0.072 0.000 1.023 87 L CA -0.054 54.700 54.840 -0.143 0.000 0.812 87 L CB 1.816 43.759 42.059 -0.193 0.000 1.223 87 L HN 0.440 nan 8.230 nan 0.000 0.421 88 V N 4.909 124.775 119.914 -0.080 0.000 2.326 88 V HA 0.266 4.393 4.120 0.012 0.000 0.281 88 V C -0.414 175.663 176.094 -0.028 0.000 1.015 88 V CA -0.550 61.743 62.300 -0.012 0.000 0.823 88 V CB 1.092 32.904 31.823 -0.020 0.000 1.009 88 V HN 0.863 nan 8.190 nan 0.000 0.436 89 C N 4.526 123.829 119.300 0.005 0.000 2.227 89 C HA 0.281 4.748 4.460 0.012 0.000 0.333 89 C C 1.528 176.542 174.990 0.040 0.000 1.145 89 C CA -0.234 58.787 59.018 0.005 0.000 1.643 89 C CB -1.074 26.671 27.740 0.007 0.000 2.185 89 C HN 1.005 nan 8.230 nan 0.000 0.497 90 N N 1.506 120.220 118.700 0.024 0.000 2.297 90 N HA 0.152 4.900 4.740 0.012 0.000 0.208 90 N C 0.724 176.253 175.510 0.031 0.000 1.176 90 N CA 0.095 53.168 53.050 0.038 0.000 0.882 90 N CB 0.165 38.645 38.487 -0.012 0.000 1.134 90 N HN 0.682 nan 8.380 nan 0.000 0.489 91 A N 0.165 122.996 122.820 0.018 0.000 2.567 91 A HA 0.509 4.836 4.320 0.012 0.000 0.240 91 A C 0.590 178.201 177.584 0.045 0.000 1.053 91 A CA 0.819 52.871 52.037 0.025 0.000 0.755 91 A CB -0.542 18.470 19.000 0.020 0.000 0.978 91 A HN 0.414 nan 8.150 nan 0.000 0.507 92 G N 0.663 109.499 108.800 0.060 0.000 2.667 92 G HA2 0.532 4.499 3.960 0.012 0.000 0.294 92 G HA3 0.532 4.499 3.960 0.012 0.000 0.294 92 G C -1.346 173.615 174.900 0.103 0.000 1.467 92 G CA -0.789 44.364 45.100 0.088 0.000 0.852 92 G HN 0.721 nan 8.290 nan 0.000 0.521 93 L N 0.533 121.833 121.223 0.128 0.000 2.342 93 L HA 0.780 5.127 4.340 0.012 0.000 0.271 93 L C 0.910 177.905 176.870 0.207 0.000 1.008 93 L CA -0.922 53.993 54.840 0.125 0.000 0.818 93 L CB 2.240 44.357 42.059 0.098 0.000 1.296 93 L HN 0.751 nan 8.230 nan 0.000 0.427 94 G N 1.371 110.236 108.800 0.107 0.000 2.521 94 G HA2 0.680 4.648 3.960 0.012 0.000 0.323 94 G HA3 0.680 4.648 3.960 0.012 0.000 0.323 94 G C -1.646 173.291 174.900 0.062 0.000 1.211 94 G CA -0.358 44.755 45.100 0.021 0.000 0.979 94 G HN 0.350 nan 8.290 nan 0.000 0.490 95 L N -0.237 121.013 121.223 0.045 0.000 2.639 95 L HA 0.626 4.973 4.340 0.012 0.000 0.264 95 L C -1.730 175.169 176.870 0.048 0.000 0.948 95 L CA -0.554 54.323 54.840 0.062 0.000 0.912 95 L CB 1.836 43.952 42.059 0.094 0.000 1.294 95 L HN 0.475 nan 8.230 nan 0.000 0.412 96 L N 4.578 125.829 121.223 0.047 0.000 2.385 96 L HA 1.057 5.404 4.340 0.012 0.000 0.273 96 L C -0.082 176.805 176.870 0.027 0.000 0.990 96 L CA 0.647 55.536 54.840 0.081 0.000 0.821 96 L CB 1.875 44.029 42.059 0.157 0.000 1.279 96 L HN 0.828 nan 8.230 nan 0.000 0.412 97 G N 3.488 112.217 108.800 -0.119 0.000 2.352 97 G HA2 0.206 4.173 3.960 0.012 0.000 0.302 97 G HA3 0.206 4.173 3.960 0.012 0.000 0.302 97 G C -3.352 171.402 174.900 -0.244 0.000 1.370 97 G CA -0.944 43.828 45.100 -0.547 0.000 0.918 97 G HN 0.359 nan 8.290 nan 0.000 0.610 98 P HA 0.221 nan 4.420 nan 0.000 0.264 98 P C 1.261 178.544 177.300 -0.029 0.000 1.193 98 P CA -0.431 62.680 63.100 0.018 0.000 0.763 98 P CB 0.961 32.670 31.700 0.015 0.000 0.810 99 L N 4.453 125.657 121.223 -0.031 0.000 2.043 99 L HA -0.234 4.114 4.340 0.012 0.000 0.212 99 L C 2.003 178.862 176.870 -0.018 0.000 1.075 99 L CA 1.949 56.770 54.840 -0.033 0.000 0.752 99 L CB -0.901 41.130 42.059 -0.047 0.000 0.891 99 L HN 0.448 nan 8.230 nan 0.000 0.432 100 E N -0.557 119.638 120.200 -0.008 0.000 2.418 100 E HA -0.111 4.246 4.350 0.012 0.000 0.197 100 E C 1.655 178.258 176.600 0.005 0.000 1.026 100 E CA 0.970 57.371 56.400 0.002 0.000 0.862 100 E CB -0.309 29.397 29.700 0.011 0.000 0.799 100 E HN 0.573 nan 8.360 nan 0.000 0.518 101 A N 1.192 124.011 122.820 -0.002 0.000 2.238 101 A HA 0.236 4.563 4.320 0.012 0.000 0.210 101 A C 1.255 178.836 177.584 -0.004 0.000 1.179 101 A CA -0.281 51.755 52.037 -0.000 0.000 0.827 101 A CB -0.131 18.862 19.000 -0.012 0.000 0.856 101 A HN 0.155 nan 8.150 nan 0.000 0.488 102 L N 0.682 121.899 121.223 -0.009 0.000 2.380 102 L HA 0.424 4.772 4.340 0.012 0.000 0.273 102 L C 1.039 177.912 176.870 0.006 0.000 1.138 102 L CA -0.542 54.297 54.840 -0.001 0.000 0.832 102 L CB 0.705 42.763 42.059 -0.002 0.000 1.124 102 L HN 0.272 nan 8.230 nan 0.000 0.454 103 G N 1.003 109.809 108.800 0.011 0.000 2.442 103 G HA2 0.042 4.009 3.960 0.012 0.000 0.249 103 G HA3 0.042 4.009 3.960 0.012 0.000 0.249 103 G C 0.659 175.566 174.900 0.011 0.000 1.263 103 G CA -0.328 44.779 45.100 0.012 0.000 0.846 103 G HN 0.918 nan 8.290 nan 0.000 0.555 104 E N 0.863 121.068 120.200 0.009 0.000 2.085 104 E HA -0.185 4.173 4.350 0.012 0.000 0.194 104 E C 1.346 177.952 176.600 0.010 0.000 0.994 104 E CA 1.556 57.960 56.400 0.008 0.000 0.801 104 E CB 0.092 29.796 29.700 0.006 0.000 0.743 104 E HN 0.538 nan 8.360 nan 0.000 0.453 105 D N 0.167 120.574 120.400 0.012 0.000 2.117 105 D HA -0.146 4.502 4.640 0.012 0.000 0.197 105 D C 1.823 178.133 176.300 0.018 0.000 0.987 105 D CA 1.385 55.393 54.000 0.014 0.000 0.829 105 D CB -0.361 40.448 40.800 0.014 0.000 0.961 105 D HN 0.325 nan 8.370 nan 0.000 0.460 106 A N 0.629 123.460 122.820 0.019 0.000 1.902 106 A HA -0.124 4.203 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 1.190 53.242 52.037 0.025 0.000 0.623 106 A CB -0.737 18.279 19.000 0.025 0.000 0.818 106 A HN 0.137 nan 8.150 nan 0.000 0.443 107 V N -0.042 119.885 119.914 0.022 0.000 2.287 107 V HA -0.274 3.853 4.120 0.012 0.000 0.248 107 V C 3.074 179.180 176.094 0.020 0.000 1.053 107 V CA 2.069 64.381 62.300 0.021 0.000 1.027 107 V CB -1.330 30.500 31.823 0.011 0.000 0.646 107 V HN 0.615 nan 8.190 nan 0.000 0.447 108 A N -0.453 122.376 122.820 0.016 0.000 1.902 108 A HA -0.216 4.111 4.320 0.012 0.000 0.217 108 A C 2.486 180.081 177.584 0.019 0.000 1.181 108 A CA 2.282 54.328 52.037 0.014 0.000 0.623 108 A CB -0.752 18.254 19.000 0.011 0.000 0.818 108 A HN 0.507 nan 8.150 nan 0.000 0.443 109 S N -0.478 115.236 115.700 0.022 0.000 2.370 109 S HA -0.144 4.333 4.470 0.012 0.000 0.226 109 S C 1.904 176.524 174.600 0.034 0.000 1.033 109 S CA 1.434 59.650 58.200 0.027 0.000 1.011 109 S CB -0.516 62.701 63.200 0.028 0.000 0.852 109 S HN 0.346 nan 8.310 nan 0.000 0.457 110 V N 2.198 122.137 119.914 0.041 0.000 2.287 110 V HA -0.149 3.978 4.120 0.012 0.000 0.248 110 V C 2.239 178.356 176.094 0.039 0.000 1.053 110 V CA 1.341 63.674 62.300 0.055 0.000 1.027 110 V CB -0.613 31.255 31.823 0.075 0.000 0.646 110 V HN 0.376 nan 8.190 nan 0.000 0.447 111 L N -0.104 121.134 121.223 0.026 0.000 2.093 111 L HA -0.136 4.211 4.340 0.012 0.000 0.208 111 L C 2.252 179.131 176.870 0.015 0.000 1.085 111 L CA 2.049 56.898 54.840 0.015 0.000 0.755 111 L CB -1.515 40.549 42.059 0.009 0.000 0.904 111 L HN 0.430 nan 8.230 nan 0.000 0.435 112 D N -0.602 119.809 120.400 0.018 0.000 2.144 112 D HA -0.124 4.523 4.640 0.012 0.000 0.200 112 D C 2.196 178.509 176.300 0.021 0.000 0.978 112 D CA 0.808 54.819 54.000 0.017 0.000 0.833 112 D CB 0.421 41.231 40.800 0.018 0.000 0.961 112 D HN 0.051 nan 8.370 nan 0.000 0.470 113 V N 0.623 120.553 119.914 0.027 0.000 2.302 113 V HA -0.136 3.991 4.120 0.012 0.000 0.243 113 V C 2.076 178.187 176.094 0.028 0.000 1.036 113 V CA 1.533 63.851 62.300 0.030 0.000 1.020 113 V CB -0.567 31.279 31.823 0.038 0.000 0.657 113 V HN 0.184 nan 8.190 nan 0.000 0.453 114 N N 0.091 118.808 118.700 0.029 0.000 2.142 114 N HA -0.091 4.657 4.740 0.012 0.000 0.186 114 N C 1.547 177.061 175.510 0.007 0.000 1.023 114 N CA 1.518 54.580 53.050 0.020 0.000 0.852 114 N CB -0.249 38.245 38.487 0.011 0.000 0.998 114 N HN 0.384 nan 8.380 nan 0.000 0.424 115 V N -0.390 119.527 119.914 0.006 0.000 2.602 115 V HA 0.047 4.175 4.120 0.012 0.000 0.235 115 V C 2.257 178.355 176.094 0.007 0.000 1.087 115 V CA 0.493 62.794 62.300 0.002 0.000 1.117 115 V CB -0.540 31.283 31.823 -0.000 0.000 0.820 115 V HN -0.048 nan 8.190 nan 0.000 0.490 116 V N 1.653 121.572 119.914 0.010 0.000 2.407 116 V HA -0.123 4.005 4.120 0.012 0.000 0.248 116 V C 2.673 178.777 176.094 0.017 0.000 1.055 116 V CA 2.157 64.463 62.300 0.011 0.000 1.049 116 V CB -1.541 30.288 31.823 0.010 0.000 0.662 116 V HN 0.604 nan 8.190 nan 0.000 0.455 117 G N -0.073 108.739 108.800 0.020 0.000 2.442 117 G HA2 -0.241 3.727 3.960 0.012 0.000 0.219 117 G HA3 -0.241 3.727 3.960 0.012 0.000 0.219 117 G C 1.682 176.601 174.900 0.031 0.000 1.141 117 G CA 1.594 46.710 45.100 0.027 0.000 0.763 117 G HN 0.475 nan 8.290 nan 0.000 0.554 118 T N 0.730 115.298 114.554 0.024 0.000 2.777 118 T HA -0.077 4.280 4.350 0.012 0.000 0.266 118 T C 2.565 177.281 174.700 0.027 0.000 1.040 118 T CA 1.077 63.191 62.100 0.023 0.000 1.141 118 T CB -0.224 68.651 68.868 0.012 0.000 0.868 118 T HN 0.061 nan 8.240 nan 0.000 0.444 119 V N 1.760 121.685 119.914 0.018 0.000 2.287 119 V HA -0.226 3.901 4.120 0.012 0.000 0.248 119 V C 2.631 178.740 176.094 0.026 0.000 1.053 119 V CA 1.697 64.007 62.300 0.016 0.000 1.027 119 V CB -0.585 31.242 31.823 0.007 0.000 0.646 119 V HN 0.413 nan 8.190 nan 0.000 0.447 120 R N -0.847 119.672 120.500 0.031 0.000 2.091 120 R HA -0.168 4.179 4.340 0.012 0.000 0.238 120 R C 2.315 178.660 176.300 0.075 0.000 1.136 120 R CA 1.559 57.681 56.100 0.038 0.000 0.959 120 R CB -0.372 29.949 30.300 0.035 0.000 0.856 120 R HN 0.387 nan 8.270 nan 0.000 0.437 121 M N 0.451 120.114 119.600 0.104 0.000 2.099 121 M HA -0.107 4.380 4.480 0.012 0.000 0.262 121 M C 2.371 178.806 176.300 0.225 0.000 1.067 121 M CA 1.542 56.964 55.300 0.203 0.000 1.124 121 M CB -0.807 31.865 32.600 0.121 0.000 1.353 121 M HN 0.148 nan 8.290 nan 0.000 0.410 122 L N -0.331 120.960 121.223 0.113 0.000 2.083 122 L HA -0.233 4.114 4.340 0.012 0.000 0.209 122 L C 2.577 179.483 176.870 0.060 0.000 1.083 122 L CA 1.193 56.083 54.840 0.083 0.000 0.752 122 L CB -0.681 41.396 42.059 0.030 0.000 0.899 122 L HN 0.396 nan 8.230 nan 0.000 0.433 123 Q N -0.321 119.500 119.800 0.035 0.000 2.119 123 Q HA -0.157 4.190 4.340 0.012 0.000 0.201 123 Q C 2.437 178.418 176.000 -0.032 0.000 0.972 123 Q CA 1.515 57.316 55.803 -0.004 0.000 0.847 123 Q CB -0.207 28.524 28.738 -0.011 0.000 0.903 123 Q HN 0.572 nan 8.270 nan 0.000 0.433 124 A N -0.336 122.461 122.820 -0.039 0.000 1.929 124 A HA -0.070 4.257 4.320 0.012 0.000 0.216 124 A C 1.425 178.780 177.584 -0.383 0.000 1.176 124 A CA 0.996 52.899 52.037 -0.224 0.000 0.628 124 A CB -0.203 18.621 19.000 -0.293 0.000 0.816 124 A HN 0.319 nan 8.150 nan 0.000 0.444 125 F N -1.331 118.604 119.950 -0.025 0.000 2.694 125 F HA 0.293 4.825 4.527 0.009 0.000 0.292 125 F C 1.782 177.566 175.800 -0.026 0.000 1.121 125 F CA -0.115 57.871 58.000 -0.023 0.000 1.352 125 F CB 0.025 39.015 39.000 -0.017 0.000 1.107 125 F HN 0.029 nan 8.300 nan 0.000 0.597 126 L N 0.712 122.002 121.223 0.112 0.000 2.046 126 L HA -0.140 4.207 4.340 0.012 0.000 0.208 126 L C -0.478 176.385 176.870 -0.011 0.000 1.077 126 L CA 1.582 56.439 54.840 0.029 0.000 0.747 126 L CB -1.603 40.441 42.059 -0.025 0.000 0.896 126 L HN 0.050 nan 8.230 nan 0.000 0.432 127 P HA -0.200 nan 4.420 nan 0.000 0.215 127 P C 1.174 178.472 177.300 -0.003 0.000 1.153 127 P CA 1.475 64.557 63.100 -0.029 0.000 0.853 127 P CB -0.007 31.671 31.700 -0.037 0.000 0.788 128 D N -1.258 119.145 120.400 0.006 0.000 2.144 128 D HA -0.113 4.534 4.640 0.012 0.000 0.200 128 D C 1.810 178.138 176.300 0.046 0.000 0.978 128 D CA 1.121 55.136 54.000 0.024 0.000 0.833 128 D CB -0.216 40.599 40.800 0.025 0.000 0.961 128 D HN 0.123 nan 8.370 nan 0.000 0.470 129 M N 0.139 119.770 119.600 0.052 0.000 2.132 129 M HA -0.133 4.354 4.480 0.012 0.000 0.263 129 M C 2.245 178.579 176.300 0.056 0.000 1.065 129 M CA 1.240 56.573 55.300 0.055 0.000 1.122 129 M CB -0.061 32.569 32.600 0.050 0.000 1.365 129 M HN -0.141 nan 8.290 nan 0.000 0.411 130 K N -0.086 120.334 120.400 0.034 0.000 2.057 130 K HA -0.121 4.206 4.320 0.012 0.000 0.207 130 K C 2.082 178.781 176.600 0.164 0.000 1.049 130 K CA 1.241 57.584 56.287 0.093 0.000 0.931 130 K CB -0.130 32.343 32.500 -0.046 0.000 0.714 130 K HN 0.291 nan 8.250 nan 0.000 0.440 131 R N 0.340 120.897 120.500 0.096 0.000 2.075 131 R HA -0.084 4.263 4.340 0.012 0.000 0.232 131 R C 2.433 178.776 176.300 0.072 0.000 1.126 131 R CA 1.280 57.430 56.100 0.083 0.000 0.963 131 R CB -0.143 30.188 30.300 0.051 0.000 0.858 131 R HN 0.131 nan 8.270 nan 0.000 0.435 132 R N 0.101 120.641 120.500 0.067 0.000 2.148 132 R HA -0.065 4.282 4.340 0.012 0.000 0.223 132 R C 0.621 176.959 176.300 0.064 0.000 1.088 132 R CA 1.164 57.299 56.100 0.059 0.000 0.985 132 R CB 0.127 30.461 30.300 0.057 0.000 0.880 132 R HN 0.392 nan 8.270 nan 0.000 0.451 133 G N 0.572 109.423 108.800 0.084 0.000 2.182 133 G HA2 -0.276 3.691 3.960 0.012 0.000 0.248 133 G HA3 -0.276 3.691 3.960 0.012 0.000 0.248 133 G C -0.305 174.638 174.900 0.072 0.000 1.042 133 G CA 0.485 45.636 45.100 0.086 0.000 0.775 133 G HN 0.677 nan 8.290 nan 0.000 0.501 134 S N -1.671 114.074 115.700 0.074 0.000 2.547 134 S HA 0.994 5.471 4.470 0.012 0.000 0.270 134 S C -0.267 174.386 174.600 0.087 0.000 1.150 134 S CA 0.348 58.600 58.200 0.087 0.000 0.850 134 S CB 2.185 65.439 63.200 0.091 0.000 1.118 134 S HN 2.489 nan 8.310 nan 0.000 0.461 135 G N 1.710 110.581 108.800 0.118 0.000 2.318 135 G HA2 0.411 4.378 3.960 0.012 0.000 0.302 135 G HA3 0.411 4.378 3.960 0.012 0.000 0.302 135 G C -2.117 172.863 174.900 0.134 0.000 1.633 135 G CA -1.124 44.040 45.100 0.107 0.000 0.965 135 G HN 0.677 nan 8.290 nan 0.000 0.698 136 R N 0.092 120.661 120.500 0.115 0.000 2.494 136 R HA 0.723 5.070 4.340 0.012 0.000 0.305 136 R C -0.698 175.643 176.300 0.067 0.000 0.959 136 R CA -0.820 55.350 56.100 0.117 0.000 0.864 136 R CB 1.899 32.261 30.300 0.103 0.000 1.159 136 R HN 0.531 nan 8.270 nan 0.000 0.446 137 V N 5.003 124.955 119.914 0.062 0.000 2.444 137 V HA 0.469 4.596 4.120 0.012 0.000 0.294 137 V C -0.097 176.016 176.094 0.032 0.000 1.022 137 V CA -0.750 61.569 62.300 0.031 0.000 0.850 137 V CB 1.885 33.719 31.823 0.019 0.000 0.992 137 V HN 0.488 nan 8.190 nan 0.000 0.426 138 L N 5.447 126.691 121.223 0.035 0.000 2.322 138 L HA 0.719 5.066 4.340 0.012 0.000 0.281 138 L C -0.707 176.199 176.870 0.060 0.000 1.014 138 L CA -0.819 54.042 54.840 0.035 0.000 0.815 138 L CB 2.015 44.131 42.059 0.096 0.000 1.247 138 L HN 0.329 nan 8.230 nan 0.000 0.421 139 V N 1.255 121.176 119.914 0.011 0.000 2.448 139 V HA 0.282 4.409 4.120 0.012 0.000 0.295 139 V C 0.204 176.313 176.094 0.025 0.000 1.025 139 V CA -0.577 61.740 62.300 0.028 0.000 0.859 139 V CB 1.973 33.790 31.823 -0.010 0.000 0.988 139 V HN 0.743 nan 8.190 nan 0.000 0.431 140 T N 4.603 119.229 114.554 0.120 0.000 2.769 140 T HA 0.417 4.774 4.350 0.012 0.000 0.293 140 T C 0.643 175.365 174.700 0.037 0.000 0.931 140 T CA 0.311 62.499 62.100 0.147 0.000 1.139 140 T CB 0.689 69.699 68.868 0.238 0.000 0.881 140 T HN 0.939 nan 8.240 nan 0.000 0.532 141 G N 1.551 110.334 108.800 -0.028 0.000 2.642 141 G HA2 0.674 4.642 3.960 0.012 0.000 0.291 141 G HA3 0.674 4.642 3.960 0.012 0.000 0.291 141 G C -0.786 174.099 174.900 -0.024 0.000 1.345 141 G CA -0.625 44.436 45.100 -0.064 0.000 1.043 141 G HN 0.718 nan 8.290 nan 0.000 0.528 142 S N -2.399 113.275 115.700 -0.044 0.000 2.550 142 S HA 0.286 4.763 4.470 0.012 0.000 0.270 142 S C 0.744 175.325 174.600 -0.031 0.000 1.145 142 S CA 0.040 58.245 58.200 0.010 0.000 0.852 142 S CB 1.625 64.875 63.200 0.084 0.000 1.119 142 S HN 1.057 nan 8.310 nan 0.000 0.465 143 V N 4.014 123.908 119.914 -0.034 0.000 2.490 143 V HA 0.078 4.206 4.120 0.012 0.000 0.250 143 V C 2.027 178.096 176.094 -0.042 0.000 1.061 143 V CA 2.878 65.125 62.300 -0.089 0.000 1.064 143 V CB -0.938 30.677 31.823 -0.347 0.000 0.670 143 V HN 1.028 nan 8.190 nan 0.000 0.461 144 G N -0.758 108.074 108.800 0.052 0.000 2.625 144 G HA2 -0.034 3.934 3.960 0.012 0.000 0.214 144 G HA3 -0.034 3.934 3.960 0.012 0.000 0.214 144 G C 1.300 176.280 174.900 0.133 0.000 1.132 144 G CA 0.595 45.796 45.100 0.168 0.000 0.782 144 G HN 0.699 nan 8.290 nan 0.000 0.538 145 G N -0.074 108.683 108.800 -0.072 0.000 2.939 145 G HA2 0.207 4.174 3.960 0.012 0.000 0.210 145 G HA3 0.207 4.174 3.960 0.012 0.000 0.210 145 G C 1.373 175.771 174.900 -0.837 0.000 1.160 145 G CA -0.028 44.903 45.100 -0.282 0.000 0.770 145 G HN 0.419 nan 8.290 nan 0.000 0.543 146 L N -0.422 120.505 121.223 -0.492 0.000 2.672 146 L HA 0.482 4.829 4.340 0.012 0.000 0.236 146 L C 0.683 177.353 176.870 -0.333 0.000 1.092 146 L CA 0.127 54.678 54.840 -0.481 0.000 0.887 146 L CB 0.141 42.105 42.059 -0.158 0.000 1.168 146 L HN 0.285 nan 8.230 nan 0.000 0.502 147 M N -1.446 118.116 119.600 -0.062 0.000 2.413 147 M HA 0.593 5.080 4.480 0.012 0.000 0.287 147 M C -0.526 175.979 176.300 0.341 0.000 1.186 147 M CA -0.590 54.749 55.300 0.064 0.000 0.927 147 M CB 1.597 34.131 32.600 -0.109 0.000 1.715 147 M HN -0.106 nan 8.290 nan 0.000 0.478 148 G N 3.635 112.614 108.800 0.299 0.000 2.378 148 G HA2 0.547 4.515 3.960 0.012 0.000 0.255 148 G HA3 0.547 4.515 3.960 0.012 0.000 0.255 148 G C -0.859 174.219 174.900 0.295 0.000 1.270 148 G CA -0.599 44.640 45.100 0.232 0.000 0.876 148 G HN 0.714 nan 8.290 nan 0.000 0.521 149 L N 4.560 125.904 121.223 0.202 0.000 2.341 149 L HA 0.387 4.734 4.340 0.012 0.000 0.278 149 L C -1.951 174.956 176.870 0.061 0.000 1.005 149 L CA -2.261 52.687 54.840 0.181 0.000 0.818 149 L CB 2.517 44.709 42.059 0.221 0.000 1.259 149 L HN 0.358 nan 8.230 nan 0.000 0.418 150 P HA 0.052 nan 4.420 nan 0.000 0.266 150 P C -0.056 177.070 177.300 -0.290 0.000 1.195 150 P CA 0.105 63.112 63.100 -0.154 0.000 0.768 150 P CB 0.354 32.059 31.700 0.008 0.000 0.838 151 F N -0.559 119.267 119.950 -0.206 0.000 2.914 151 F HA -0.213 4.321 4.527 0.013 0.000 0.304 151 F C 0.856 176.523 175.800 -0.223 0.000 0.712 151 F CA 0.849 58.681 58.000 -0.279 0.000 1.211 151 F CB -2.403 36.368 39.000 -0.382 0.000 1.515 151 F HN 0.434 nan 8.300 nan 0.000 0.350 152 N N 0.107 118.793 118.700 -0.022 0.000 2.433 152 N HA 0.065 4.812 4.740 0.012 0.000 0.270 152 N C 0.779 176.344 175.510 0.092 0.000 1.354 152 N CA 0.124 53.224 53.050 0.084 0.000 0.889 152 N CB 0.308 38.893 38.487 0.162 0.000 1.285 152 N HN 0.345 nan 8.380 nan 0.000 0.503 153 D N 0.594 120.998 120.400 0.008 0.000 2.092 153 D HA -0.113 4.534 4.640 0.012 0.000 0.193 153 D C 1.856 178.149 176.300 -0.012 0.000 0.994 153 D CA 1.334 55.314 54.000 -0.032 0.000 0.828 153 D CB 0.373 41.132 40.800 -0.067 0.000 0.963 153 D HN 0.059 nan 8.370 nan 0.000 0.450 154 V N 0.511 120.440 119.914 0.025 0.000 2.591 154 V HA -0.200 3.927 4.120 0.012 0.000 0.249 154 V C 2.161 178.299 176.094 0.075 0.000 1.053 154 V CA 0.856 63.174 62.300 0.030 0.000 1.068 154 V CB -0.635 31.207 31.823 0.032 0.000 0.689 154 V HN 0.125 nan 8.190 nan 0.000 0.462 155 Y N 0.669 120.977 120.300 0.014 0.000 2.145 155 Y HA -0.290 4.289 4.550 0.048 0.000 0.286 155 Y C 2.575 178.512 175.900 0.061 0.000 1.145 155 Y CA 1.911 60.035 58.100 0.039 0.000 1.148 155 Y CB -0.741 37.749 38.460 0.050 0.000 0.981 155 Y HN 0.224 nan 8.280 nan 0.000 0.507 156 C N 0.443 119.782 119.300 0.065 0.000 2.425 156 C HA -0.110 4.357 4.460 0.012 0.000 0.277 156 C C 3.063 178.042 174.990 -0.018 0.000 1.280 156 C CA 1.028 60.063 59.018 0.029 0.000 1.744 156 C CB -1.820 25.959 27.740 0.066 0.000 1.989 156 C HN 0.749 nan 8.230 nan 0.000 0.491 157 A N 1.366 124.134 122.820 -0.086 0.000 1.892 157 A HA -0.229 4.098 4.320 0.012 0.000 0.218 157 A C 2.337 179.907 177.584 -0.024 0.000 1.188 157 A CA 2.712 54.694 52.037 -0.092 0.000 0.631 157 A CB -1.046 17.908 19.000 -0.076 0.000 0.822 157 A HN 0.716 nan 8.150 nan 0.000 0.447 158 S N -0.560 115.104 115.700 -0.060 0.000 2.382 158 S HA -0.166 4.312 4.470 0.012 0.000 0.228 158 S C 1.858 176.406 174.600 -0.087 0.000 1.027 158 S CA 1.479 59.638 58.200 -0.068 0.000 0.991 158 S CB -0.236 62.920 63.200 -0.074 0.000 0.823 158 S HN 0.462 nan 8.310 nan 0.000 0.469 159 K N 0.464 120.766 120.400 -0.164 0.000 2.116 159 K HA 0.181 4.508 4.320 0.012 0.000 0.203 159 K C 1.705 178.289 176.600 -0.026 0.000 1.052 159 K CA 0.656 56.847 56.287 -0.159 0.000 0.952 159 K CB -0.838 31.478 32.500 -0.307 0.000 0.729 159 K HN 0.450 nan 8.250 nan 0.000 0.446 160 F N 1.832 121.699 119.950 -0.137 0.000 2.126 160 F HA -0.182 4.319 4.527 -0.042 0.000 0.299 160 F C 2.469 178.224 175.800 -0.076 0.000 1.096 160 F CA 1.292 59.237 58.000 -0.092 0.000 1.255 160 F CB -0.823 38.132 39.000 -0.075 0.000 0.997 160 F HN 0.022 nan 8.300 nan 0.000 0.479 161 A N 0.084 122.975 122.820 0.118 0.000 1.908 161 A HA -0.189 4.138 4.320 0.012 0.000 0.218 161 A C 2.297 179.883 177.584 0.004 0.000 1.181 161 A CA 1.675 53.738 52.037 0.044 0.000 0.627 161 A CB -1.162 17.850 19.000 0.019 0.000 0.818 161 A HN 0.403 nan 8.150 nan 0.000 0.445 162 L N -0.621 120.590 121.223 -0.021 0.000 2.083 162 L HA -0.188 4.160 4.340 0.012 0.000 0.209 162 L C 2.692 179.530 176.870 -0.054 0.000 1.083 162 L CA 1.238 56.055 54.840 -0.038 0.000 0.752 162 L CB -0.569 41.460 42.059 -0.051 0.000 0.899 162 L HN 0.407 nan 8.230 nan 0.000 0.433 163 E N 0.196 120.348 120.200 -0.079 0.000 2.058 163 E HA -0.192 4.166 4.350 0.012 0.000 0.194 163 E C 2.168 178.730 176.600 -0.062 0.000 0.997 163 E CA 1.533 57.872 56.400 -0.103 0.000 0.801 163 E CB -0.469 29.125 29.700 -0.176 0.000 0.746 163 E HN 0.535 nan 8.360 nan 0.000 0.450 164 G N 1.551 110.331 108.800 -0.032 0.000 2.418 164 G HA2 -0.230 3.737 3.960 0.012 0.000 0.217 164 G HA3 -0.230 3.737 3.960 0.012 0.000 0.217 164 G C 1.658 176.548 174.900 -0.017 0.000 1.158 164 G CA 0.829 45.920 45.100 -0.014 0.000 0.771 164 G HN 0.215 nan 8.290 nan 0.000 0.545 165 L N 0.707 121.920 121.223 -0.017 0.000 1.989 165 L HA -0.072 4.275 4.340 0.012 0.000 0.211 165 L C 2.769 179.625 176.870 -0.023 0.000 1.071 165 L CA 1.889 56.719 54.840 -0.017 0.000 0.749 165 L CB -0.928 41.122 42.059 -0.015 0.000 0.890 165 L HN 0.253 nan 8.230 nan 0.000 0.431 166 C N -0.477 118.805 119.300 -0.031 0.000 2.440 166 C HA -0.113 4.354 4.460 0.012 0.000 0.278 166 C C 2.697 177.669 174.990 -0.031 0.000 1.295 166 C CA 0.930 59.928 59.018 -0.032 0.000 1.738 166 C CB -0.829 26.885 27.740 -0.042 0.000 1.987 166 C HN 0.678 nan 8.230 nan 0.000 0.492 167 E N 0.956 121.135 120.200 -0.035 0.000 2.072 167 E HA -0.164 4.193 4.350 0.012 0.000 0.191 167 E C 2.137 178.725 176.600 -0.019 0.000 0.985 167 E CA 1.400 57.782 56.400 -0.029 0.000 0.801 167 E CB 0.019 29.698 29.700 -0.035 0.000 0.750 167 E HN 0.561 nan 8.360 nan 0.000 0.452 168 S N 0.658 116.347 115.700 -0.018 0.000 2.356 168 S HA -0.144 4.333 4.470 0.012 0.000 0.223 168 S C 1.954 176.543 174.600 -0.017 0.000 1.032 168 S CA 0.976 59.168 58.200 -0.013 0.000 1.005 168 S CB -0.241 62.952 63.200 -0.012 0.000 0.867 168 S HN 0.262 nan 8.310 nan 0.000 0.449 169 L N 1.103 122.311 121.223 -0.025 0.000 2.093 169 L HA -0.113 4.235 4.340 0.012 0.000 0.208 169 L C 2.776 179.626 176.870 -0.032 0.000 1.085 169 L CA 1.083 55.900 54.840 -0.039 0.000 0.755 169 L CB -0.666 41.367 42.059 -0.044 0.000 0.904 169 L HN 0.327 nan 8.230 nan 0.000 0.435 170 A N -0.318 122.491 122.820 -0.018 0.000 1.940 170 A HA -0.169 4.158 4.320 0.012 0.000 0.219 170 A C 2.328 179.919 177.584 0.010 0.000 1.176 170 A CA 1.846 53.881 52.037 -0.003 0.000 0.631 170 A CB -0.839 18.161 19.000 0.001 0.000 0.814 170 A HN 0.205 nan 8.150 nan 0.000 0.446 171 V N -0.340 119.579 119.914 0.008 0.000 2.332 171 V HA -0.249 3.878 4.120 0.012 0.000 0.248 171 V C 2.504 178.621 176.094 0.039 0.000 1.055 171 V CA 2.081 64.394 62.300 0.020 0.000 1.038 171 V CB -0.774 31.057 31.823 0.013 0.000 0.651 171 V HN 0.631 nan 8.190 nan 0.000 0.450 172 L N -0.421 120.821 121.223 0.031 0.000 2.072 172 L HA -0.014 4.333 4.340 0.012 0.000 0.205 172 L C 2.052 178.997 176.870 0.125 0.000 1.079 172 L CA 1.763 56.642 54.840 0.066 0.000 0.752 172 L CB -0.442 41.622 42.059 0.008 0.000 0.906 172 L HN 0.202 nan 8.230 nan 0.000 0.436 173 L N -0.725 120.515 121.223 0.029 0.000 2.551 173 L HA -0.119 4.228 4.340 0.012 0.000 0.228 173 L C 2.295 179.247 176.870 0.136 0.000 1.153 173 L CA 0.012 54.878 54.840 0.042 0.000 0.851 173 L CB -0.558 41.451 42.059 -0.082 0.000 0.959 173 L HN 0.354 nan 8.230 nan 0.000 0.451 174 L N 1.857 123.145 121.223 0.107 0.000 1.991 174 L HA -0.181 4.166 4.340 0.012 0.000 0.221 174 L C -0.211 176.701 176.870 0.071 0.000 1.079 174 L CA 2.346 57.231 54.840 0.075 0.000 0.778 174 L CB -1.476 40.621 42.059 0.063 0.000 0.893 174 L HN 0.205 nan 8.230 nan 0.000 0.437 175 P HA -0.035 nan 4.420 nan 0.000 0.249 175 P C 1.270 178.545 177.300 -0.043 0.000 1.229 175 P CA 0.791 63.890 63.100 -0.002 0.000 0.788 175 P CB -0.111 31.548 31.700 -0.068 0.000 1.072 176 F N 0.453 120.365 119.950 -0.063 0.000 2.710 176 F HA 0.272 4.808 4.527 0.016 0.000 0.298 176 F C 1.994 177.738 175.800 -0.093 0.000 1.137 176 F CA 1.196 59.157 58.000 -0.064 0.000 1.444 176 F CB -0.513 38.451 39.000 -0.059 0.000 1.111 176 F HN 0.091 nan 8.300 nan 0.000 0.580 177 G N 0.190 108.987 108.800 -0.005 0.000 2.176 177 G HA2 -0.252 3.715 3.960 0.012 0.000 0.253 177 G HA3 -0.252 3.715 3.960 0.012 0.000 0.253 177 G C -0.013 174.692 174.900 -0.326 0.000 0.979 177 G CA 0.162 45.189 45.100 -0.122 0.000 0.641 177 G HN 0.141 nan 8.290 nan 0.000 0.530 178 V N 1.205 120.954 119.914 -0.276 0.000 2.394 178 V HA 0.599 4.726 4.120 0.012 0.000 0.282 178 V C 0.062 175.943 176.094 -0.354 0.000 1.031 178 V CA -0.684 61.488 62.300 -0.212 0.000 0.881 178 V CB 1.319 33.096 31.823 -0.077 0.000 0.982 178 V HN 0.393 nan 8.190 nan 0.000 0.451 179 H N 4.322 123.422 119.070 0.050 0.000 2.539 179 H HA 0.618 5.181 4.556 0.011 0.000 0.332 179 H C -0.501 174.846 175.328 0.032 0.000 1.031 179 H CA -0.366 55.710 56.048 0.045 0.000 1.206 179 H CB 1.617 31.411 29.762 0.053 0.000 1.446 179 H HN 0.565 nan 8.280 nan 0.000 0.496 180 L N 2.646 123.938 121.223 0.114 0.000 2.322 180 L HA 0.618 4.965 4.340 0.012 0.000 0.281 180 L C -0.810 176.098 176.870 0.064 0.000 1.014 180 L CA -0.249 54.629 54.840 0.062 0.000 0.815 180 L CB 0.955 43.025 42.059 0.018 0.000 1.247 180 L HN 0.581 nan 8.230 nan 0.000 0.421 181 S N 4.874 120.601 115.700 0.046 0.000 2.541 181 S HA 0.590 5.067 4.470 0.012 0.000 0.280 181 S C -0.867 173.715 174.600 -0.029 0.000 1.112 181 S CA -0.573 57.654 58.200 0.046 0.000 0.925 181 S CB 1.913 65.197 63.200 0.140 0.000 1.067 181 S HN 0.479 nan 8.310 nan 0.000 0.479 182 L N 2.978 124.158 121.223 -0.071 0.000 2.289 182 L HA 0.516 4.863 4.340 0.012 0.000 0.285 182 L C -0.667 176.075 176.870 -0.213 0.000 1.049 182 L CA -0.646 54.108 54.840 -0.143 0.000 0.804 182 L CB 0.687 42.643 42.059 -0.171 0.000 1.195 182 L HN 0.486 nan 8.230 nan 0.000 0.428 183 I N 3.421 123.808 120.570 -0.306 0.000 2.307 183 I HA 0.184 4.361 4.170 0.012 0.000 0.287 183 I C -0.012 175.933 176.117 -0.288 0.000 1.054 183 I CA -0.548 60.496 61.300 -0.427 0.000 1.218 183 I CB 0.814 38.205 38.000 -1.015 0.000 1.398 183 I HN 0.538 nan 8.210 nan 0.000 0.475 184 E N 5.161 125.178 120.200 -0.304 0.000 2.003 184 E HA 0.183 4.540 4.350 0.012 0.000 0.279 184 E C -0.556 176.016 176.600 -0.046 0.000 1.132 184 E CA -0.115 56.151 56.400 -0.224 0.000 0.888 184 E CB 1.041 30.475 29.700 -0.443 0.000 1.056 184 E HN 0.433 nan 8.360 nan 0.000 0.399 185 C N 2.693 121.997 119.300 0.006 0.000 2.401 185 C HA 0.616 5.084 4.460 0.012 0.000 0.365 185 C C 1.411 176.446 174.990 0.075 0.000 1.250 185 C CA -0.594 58.467 59.018 0.071 0.000 2.131 185 C CB 0.822 28.620 27.740 0.097 0.000 2.445 185 C HN 0.816 nan 8.230 nan 0.000 0.550 186 G N 2.624 111.492 108.800 0.114 0.000 2.574 186 G HA2 0.584 4.551 3.960 0.012 0.000 0.248 186 G HA3 0.584 4.551 3.960 0.012 0.000 0.248 186 G C -2.543 172.400 174.900 0.072 0.000 1.422 186 G CA -0.457 44.699 45.100 0.093 0.000 1.051 186 G HN 0.604 nan 8.290 nan 0.000 0.560 187 P HA 0.317 nan 4.420 nan 0.000 0.271 187 P C -0.822 176.405 177.300 -0.121 0.000 1.216 187 P CA -0.031 63.075 63.100 0.010 0.000 0.771 187 P CB 1.428 33.094 31.700 -0.058 0.000 0.864 188 V N 3.338 123.217 119.914 -0.059 0.000 2.735 188 V HA 0.214 4.341 4.120 0.012 0.000 0.310 188 V C 0.284 176.352 176.094 -0.043 0.000 1.061 188 V CA -0.800 61.453 62.300 -0.078 0.000 0.913 188 V CB 1.617 33.461 31.823 0.036 0.000 1.005 188 V HN 0.573 nan 8.190 nan 0.000 0.428 189 H N 3.752 122.794 119.070 -0.046 0.000 3.017 189 H HA 0.436 5.000 4.556 0.013 0.000 0.276 189 H C 0.311 175.691 175.328 0.086 0.000 1.062 189 H CA 0.451 56.551 56.048 0.087 0.000 1.486 189 H CB 0.979 30.731 29.762 -0.017 0.000 1.507 189 H HN 0.924 nan 8.280 nan 0.000 0.508 200 P HA -0.057 nan 4.420 nan 0.000 0.216 200 P C 1.079 178.557 177.300 0.297 0.000 1.150 200 P CA 1.464 64.773 63.100 0.347 0.000 0.837 200 P CB 0.029 31.946 31.700 0.361 0.000 0.786 201 E N -0.326 119.957 120.200 0.139 0.000 2.085 201 E HA -0.199 4.158 4.350 0.012 0.000 0.194 201 E C 2.056 178.691 176.600 0.059 0.000 0.994 201 E CA 1.098 57.528 56.400 0.051 0.000 0.801 201 E CB -0.699 29.020 29.700 0.031 0.000 0.743 201 E HN 0.249 nan 8.360 nan 0.000 0.453 202 E N 0.095 120.347 120.200 0.087 0.000 2.106 202 E HA -0.087 4.270 4.350 0.012 0.000 0.192 202 E C 2.200 178.863 176.600 0.104 0.000 0.984 202 E CA 0.602 57.047 56.400 0.075 0.000 0.806 202 E CB -0.110 29.629 29.700 0.065 0.000 0.750 202 E HN 0.139 nan 8.360 nan 0.000 0.458 203 V N 1.426 121.449 119.914 0.182 0.000 2.358 203 V HA -0.232 3.895 4.120 0.012 0.000 0.246 203 V C 2.505 178.751 176.094 0.253 0.000 1.047 203 V CA 1.368 63.805 62.300 0.229 0.000 1.035 203 V CB -0.545 31.483 31.823 0.342 0.000 0.658 203 V HN 0.180 nan 8.190 nan 0.000 0.452 204 L N 0.746 122.098 121.223 0.215 0.000 2.042 204 L HA -0.198 4.149 4.340 0.012 0.000 0.210 204 L C 2.024 178.869 176.870 -0.041 0.000 1.076 204 L CA 2.323 57.115 54.840 -0.081 0.000 0.749 204 L CB -0.843 40.895 42.059 -0.535 0.000 0.893 204 L HN 0.367 nan 8.230 nan 0.000 0.432 205 D N -0.747 119.646 120.400 -0.013 0.000 2.218 205 D HA -0.160 4.487 4.640 0.012 0.000 0.204 205 D C 1.695 178.002 176.300 0.013 0.000 0.976 205 D CA 1.078 55.073 54.000 -0.008 0.000 0.853 205 D CB 0.107 40.906 40.800 -0.001 0.000 0.939 205 D HN 0.383 nan 8.370 nan 0.000 0.481 206 R N -1.083 119.440 120.500 0.037 0.000 2.427 206 R HA 0.236 4.584 4.340 0.012 0.000 0.262 206 R C 0.281 176.611 176.300 0.050 0.000 0.943 206 R CA 0.029 56.151 56.100 0.037 0.000 1.081 206 R CB 0.967 31.288 30.300 0.035 0.000 1.166 206 R HN -0.036 nan 8.270 nan 0.000 0.534 207 T N 0.068 114.663 114.554 0.069 0.000 2.681 207 T HA 0.112 4.469 4.350 0.012 0.000 0.296 207 T C -1.691 173.059 174.700 0.084 0.000 1.157 207 T CA -0.938 61.216 62.100 0.091 0.000 1.025 207 T CB 1.486 70.436 68.868 0.137 0.000 1.441 207 T HN 0.217 nan 8.240 nan 0.000 0.504 208 D N 1.054 121.516 120.400 0.103 0.000 2.348 208 D HA 0.170 4.817 4.640 0.012 0.000 0.249 208 D C 1.280 177.621 176.300 0.068 0.000 1.110 208 D CA -0.578 53.463 54.000 0.069 0.000 0.967 208 D CB 1.279 42.140 40.800 0.102 0.000 1.139 208 D HN 0.379 nan 8.370 nan 0.000 0.466 209 I N 0.654 121.174 120.570 -0.083 0.000 2.454 209 I HA -0.280 3.897 4.170 0.012 0.000 0.254 209 I C 2.051 178.146 176.117 -0.036 0.000 1.156 209 I CA 1.396 62.631 61.300 -0.108 0.000 1.433 209 I CB -0.403 37.434 38.000 -0.271 0.000 1.082 209 I HN 0.388 nan 8.210 nan 0.000 0.432 210 H N -0.656 118.512 119.070 0.164 0.000 2.333 210 H HA -0.030 4.533 4.556 0.011 0.000 0.302 210 H C 2.170 177.651 175.328 0.255 0.000 1.075 210 H CA 1.888 58.037 56.048 0.167 0.000 1.348 210 H CB -0.978 28.837 29.762 0.089 0.000 1.393 210 H HN 0.293 nan 8.280 nan 0.000 0.509 211 T N 1.647 116.409 114.554 0.347 0.000 2.788 211 T HA -0.143 4.214 4.350 0.012 0.000 0.268 211 T C 1.871 176.813 174.700 0.404 0.000 1.044 211 T CA 1.021 63.342 62.100 0.368 0.000 1.139 211 T CB -0.551 68.495 68.868 0.296 0.000 0.867 211 T HN 0.187 nan 8.240 nan 0.000 0.454 212 F N 1.505 121.589 119.950 0.223 0.000 2.095 212 F HA -0.191 4.343 4.527 0.013 0.000 0.298 212 F C 2.415 178.371 175.800 0.260 0.000 1.104 212 F CA 2.022 60.151 58.000 0.216 0.000 1.232 212 F CB -0.437 38.647 39.000 0.140 0.000 0.987 212 F HN 0.287 nan 8.300 nan 0.000 0.475 213 H N -0.073 119.184 119.070 0.312 0.000 2.353 213 H HA -0.090 4.473 4.556 0.012 0.000 0.300 213 H C 2.308 177.770 175.328 0.224 0.000 1.090 213 H CA 1.760 57.937 56.048 0.215 0.000 1.327 213 H CB -0.054 29.828 29.762 0.201 0.000 1.383 213 H HN -0.032 nan 8.280 nan 0.000 0.508 214 R N -0.377 120.311 120.500 0.314 0.000 2.115 214 R HA -0.115 4.233 4.340 0.012 0.000 0.230 214 R C 2.133 178.670 176.300 0.394 0.000 1.111 214 R CA 0.961 57.284 56.100 0.371 0.000 0.976 214 R CB -1.020 29.504 30.300 0.373 0.000 0.870 214 R HN 0.381 nan 8.270 nan 0.000 0.445 215 F N 0.763 120.575 119.950 -0.229 0.000 2.134 215 F HA -0.242 4.293 4.527 0.013 0.000 0.299 215 F C 2.219 177.791 175.800 -0.380 0.000 1.097 215 F CA 0.969 58.451 58.000 -0.864 0.000 1.264 215 F CB -0.857 37.538 39.000 -1.007 0.000 1.001 215 F HN 0.024 nan 8.300 nan 0.000 0.479 216 Y N 1.185 121.199 120.300 -0.476 0.000 2.165 216 Y HA -0.287 4.270 4.550 0.012 0.000 0.286 216 Y C 2.521 178.243 175.900 -0.297 0.000 1.155 216 Y CA 2.388 60.209 58.100 -0.466 0.000 1.164 216 Y CB -0.679 37.561 38.460 -0.368 0.000 0.978 216 Y HN 0.222 nan 8.280 nan 0.000 0.513 217 Q N -1.310 118.508 119.800 0.031 0.000 2.084 217 Q HA -0.264 4.083 4.340 0.012 0.000 0.202 217 Q C 2.084 178.056 176.000 -0.046 0.000 0.978 217 Q CA 1.963 57.803 55.803 0.062 0.000 0.844 217 Q CB -0.592 28.304 28.738 0.263 0.000 0.898 217 Q HN 0.729 nan 8.270 nan 0.000 0.426 218 Y N 1.349 121.618 120.300 -0.053 0.000 2.097 218 Y HA -0.253 4.306 4.550 0.015 0.000 0.282 218 Y C 1.847 177.629 175.900 -0.195 0.000 1.152 218 Y CA 1.514 59.546 58.100 -0.113 0.000 1.136 218 Y CB -0.327 38.221 38.460 0.146 0.000 0.975 218 Y HN -0.007 nan 8.280 nan 0.000 0.498 219 L N 0.104 121.038 121.223 -0.481 0.000 2.012 219 L HA -0.259 4.088 4.340 0.012 0.000 0.210 219 L C 2.856 179.388 176.870 -0.563 0.000 1.073 219 L CA 1.336 55.812 54.840 -0.606 0.000 0.748 219 L CB -1.100 40.549 42.059 -0.683 0.000 0.891 219 L HN 0.396 nan 8.230 nan 0.000 0.431 220 A N -0.672 121.809 122.820 -0.566 0.000 1.902 220 A HA -0.302 4.025 4.320 0.012 0.000 0.217 220 A C 2.117 179.519 177.584 -0.303 0.000 1.181 220 A CA 2.039 53.811 52.037 -0.441 0.000 0.623 220 A CB -0.841 17.898 19.000 -0.436 0.000 0.818 220 A HN 0.535 nan 8.150 nan 0.000 0.443 221 H N -0.264 118.584 119.070 -0.370 0.000 2.321 221 H HA -0.089 4.473 4.556 0.011 0.000 0.300 221 H C 2.459 177.591 175.328 -0.327 0.000 1.087 221 H CA 2.064 57.925 56.048 -0.312 0.000 1.319 221 H CB -0.234 29.325 29.762 -0.338 0.000 1.379 221 H HN 0.417 nan 8.280 nan 0.000 0.501 222 S N -0.337 115.053 115.700 -0.517 0.000 2.370 222 S HA -0.163 4.315 4.470 0.012 0.000 0.226 222 S C 2.053 176.476 174.600 -0.295 0.000 1.033 222 S CA 1.333 59.254 58.200 -0.466 0.000 1.011 222 S CB -0.167 62.638 63.200 -0.658 0.000 0.852 222 S HN 0.357 nan 8.310 nan 0.000 0.457 223 K N 0.593 120.810 120.400 -0.306 0.000 2.057 223 K HA -0.086 4.242 4.320 0.012 0.000 0.207 223 K C 2.335 178.857 176.600 -0.129 0.000 1.049 223 K CA 1.472 57.638 56.287 -0.201 0.000 0.931 223 K CB -0.627 31.739 32.500 -0.224 0.000 0.714 223 K HN 0.445 nan 8.250 nan 0.000 0.440 224 Q N 0.875 120.551 119.800 -0.208 0.000 2.083 224 Q HA -0.053 4.294 4.340 0.012 0.000 0.198 224 Q C 2.010 177.906 176.000 -0.173 0.000 0.969 224 Q CA 1.012 56.709 55.803 -0.178 0.000 0.838 224 Q CB -0.060 28.550 28.738 -0.214 0.000 0.900 224 Q HN 0.015 nan 8.270 nan 0.000 0.436 225 V N 0.385 120.140 119.914 -0.265 0.000 2.295 225 V HA -0.227 3.900 4.120 0.012 0.000 0.246 225 V C 1.954 178.012 176.094 -0.060 0.000 1.049 225 V CA 1.967 64.165 62.300 -0.171 0.000 1.024 225 V CB -0.697 31.028 31.823 -0.162 0.000 0.648 225 V HN 0.414 nan 8.190 nan 0.000 0.447 226 F N 0.995 120.846 119.950 -0.165 0.000 2.102 226 F HA -0.186 4.347 4.527 0.010 0.000 0.298 226 F C 2.664 178.375 175.800 -0.147 0.000 1.105 226 F CA 1.806 59.711 58.000 -0.158 0.000 1.239 226 F CB -0.215 38.679 39.000 -0.175 0.000 0.991 226 F HN -0.046 nan 8.300 nan 0.000 0.474 227 R N 0.043 120.600 120.500 0.094 0.000 2.105 227 R HA -0.177 4.171 4.340 0.012 0.000 0.239 227 R C 2.049 178.330 176.300 -0.032 0.000 1.135 227 R CA 1.911 58.041 56.100 0.050 0.000 0.967 227 R CB -0.450 29.874 30.300 0.040 0.000 0.861 227 R HN 0.458 nan 8.270 nan 0.000 0.442 228 E N -0.569 119.588 120.200 -0.070 0.000 2.140 228 E HA 0.003 4.360 4.350 0.012 0.000 0.191 228 E C 1.303 177.842 176.600 -0.102 0.000 0.973 228 E CA 0.860 57.214 56.400 -0.076 0.000 0.829 228 E CB 0.321 29.973 29.700 -0.080 0.000 0.781 228 E HN 0.297 nan 8.360 nan 0.000 0.466 229 A N 0.600 123.331 122.820 -0.148 0.000 2.469 229 A HA 0.495 4.822 4.320 0.012 0.000 0.245 229 A C 0.794 178.238 177.584 -0.234 0.000 1.221 229 A CA -0.061 51.888 52.037 -0.147 0.000 0.946 229 A CB 0.480 19.428 19.000 -0.087 0.000 1.049 229 A HN 0.158 nan 8.150 nan 0.000 0.529 230 A N 0.618 123.141 122.820 -0.495 0.000 2.520 230 A HA 0.418 4.745 4.320 0.012 0.000 0.245 230 A C 0.269 177.655 177.584 -0.330 0.000 1.072 230 A CA 0.139 51.718 52.037 -0.763 0.000 0.761 230 A CB -0.083 17.737 19.000 -1.967 0.000 1.004 230 A HN 0.594 nan 8.150 nan 0.000 0.499 231 Q N 1.452 121.141 119.800 -0.185 0.000 2.260 231 Q HA 0.154 4.501 4.340 0.012 0.000 0.242 231 Q C -0.237 175.783 176.000 0.034 0.000 0.932 231 Q CA -0.359 55.424 55.803 -0.033 0.000 0.891 231 Q CB 0.848 29.579 28.738 -0.012 0.000 1.222 231 Q HN 0.877 nan 8.270 nan 0.000 0.453 232 N N 2.320 121.042 118.700 0.036 0.000 2.492 232 N HA -0.003 4.745 4.740 0.012 0.000 0.260 232 N C -1.680 173.789 175.510 -0.068 0.000 1.215 232 N CA -1.100 51.943 53.050 -0.012 0.000 0.923 232 N CB 0.707 39.163 38.487 -0.052 0.000 1.092 232 N HN 0.414 nan 8.380 nan 0.000 0.448 233 P HA -0.122 nan 4.420 nan 0.000 0.222 233 P C 0.235 177.427 177.300 -0.179 0.000 1.147 233 P CA 1.281 64.237 63.100 -0.241 0.000 0.790 233 P CB 0.340 31.660 31.700 -0.633 0.000 0.780 234 E N 0.388 120.492 120.200 -0.161 0.000 2.106 234 E HA -0.170 4.187 4.350 0.012 0.000 0.192 234 E C 2.157 178.742 176.600 -0.024 0.000 0.984 234 E CA 1.032 57.394 56.400 -0.064 0.000 0.806 234 E CB -0.666 29.010 29.700 -0.040 0.000 0.750 234 E HN 0.416 nan 8.360 nan 0.000 0.458 235 E N 0.167 120.355 120.200 -0.020 0.000 2.072 235 E HA -0.151 4.207 4.350 0.012 0.000 0.191 235 E C 1.868 178.490 176.600 0.037 0.000 0.985 235 E CA 1.090 57.495 56.400 0.008 0.000 0.801 235 E CB 0.163 29.865 29.700 0.005 0.000 0.750 235 E HN 0.069 nan 8.360 nan 0.000 0.452 236 V N 1.194 121.135 119.914 0.045 0.000 2.343 236 V HA -0.261 3.866 4.120 0.012 0.000 0.247 236 V C 2.439 178.653 176.094 0.200 0.000 1.051 236 V CA 1.766 64.135 62.300 0.115 0.000 1.036 236 V CB -0.808 31.084 31.823 0.116 0.000 0.654 236 V HN 0.437 nan 8.190 nan 0.000 0.451 237 A N -0.264 122.613 122.820 0.094 0.000 1.940 237 A HA -0.268 4.060 4.320 0.012 0.000 0.219 237 A C 2.155 179.803 177.584 0.106 0.000 1.176 237 A CA 2.050 54.115 52.037 0.048 0.000 0.631 237 A CB -0.525 18.442 19.000 -0.056 0.000 0.814 237 A HN 0.514 nan 8.150 nan 0.000 0.446 238 E N -0.230 120.009 120.200 0.065 0.000 2.153 238 E HA -0.098 4.260 4.350 0.012 0.000 0.194 238 E C 1.826 178.452 176.600 0.042 0.000 0.988 238 E CA 1.170 57.594 56.400 0.040 0.000 0.811 238 E CB -0.334 29.380 29.700 0.023 0.000 0.746 238 E HN 0.333 nan 8.360 nan 0.000 0.466 239 V N 0.159 120.113 119.914 0.067 0.000 2.515 239 V HA -0.202 3.926 4.120 0.012 0.000 0.250 239 V C 1.762 177.779 176.094 -0.128 0.000 1.058 239 V CA 1.418 63.702 62.300 -0.028 0.000 1.064 239 V CB -0.597 31.213 31.823 -0.021 0.000 0.675 239 V HN 0.216 nan 8.190 nan 0.000 0.461 240 F N -0.606 119.256 119.950 -0.147 0.000 2.134 240 F HA -0.132 4.400 4.527 0.009 0.000 0.299 240 F C 2.228 177.910 175.800 -0.198 0.000 1.097 240 F CA 1.186 59.079 58.000 -0.179 0.000 1.264 240 F CB -0.610 38.306 39.000 -0.140 0.000 1.001 240 F HN 0.039 nan 8.300 nan 0.000 0.479 241 L N -0.501 120.742 121.223 0.032 0.000 2.093 241 L HA -0.186 4.162 4.340 0.012 0.000 0.208 241 L C 2.319 179.153 176.870 -0.060 0.000 1.085 241 L CA 1.821 56.640 54.840 -0.034 0.000 0.755 241 L CB -1.737 40.305 42.059 -0.029 0.000 0.904 241 L HN 0.202 nan 8.230 nan 0.000 0.435 242 T N 0.289 114.785 114.554 -0.098 0.000 2.720 242 T HA -0.160 4.197 4.350 0.012 0.000 0.268 242 T C 1.974 176.516 174.700 -0.264 0.000 1.037 242 T CA 1.431 63.452 62.100 -0.131 0.000 1.144 242 T CB -0.143 68.662 68.868 -0.105 0.000 0.864 242 T HN 0.439 nan 8.240 nan 0.000 0.444 243 A N 1.006 123.511 122.820 -0.526 0.000 1.933 243 A HA 0.055 4.383 4.320 0.012 0.000 0.218 243 A C 2.296 179.717 177.584 -0.272 0.000 1.175 243 A CA 1.059 52.661 52.037 -0.725 0.000 0.628 243 A CB -0.790 17.627 19.000 -0.971 0.000 0.814 243 A HN 0.473 nan 8.150 nan 0.000 0.444 244 L N -1.299 119.834 121.223 -0.150 0.000 2.141 244 L HA -0.123 4.224 4.340 0.012 0.000 0.209 244 L C 2.595 179.466 176.870 0.001 0.000 1.094 244 L CA 1.151 55.971 54.840 -0.033 0.000 0.763 244 L CB -0.257 41.816 42.059 0.025 0.000 0.908 244 L HN 0.374 nan 8.230 nan 0.000 0.437 245 R N -0.387 120.108 120.500 -0.008 0.000 2.300 245 R HA 0.212 4.559 4.340 0.012 0.000 0.199 245 R C 0.736 177.029 176.300 -0.011 0.000 0.920 245 R CA 0.033 56.141 56.100 0.013 0.000 1.046 245 R CB 0.169 30.489 30.300 0.033 0.000 0.984 245 R HN 0.135 nan 8.270 nan 0.000 0.493 246 A N 2.405 125.207 122.820 -0.031 0.000 2.488 246 A HA 0.173 4.500 4.320 0.012 0.000 0.249 246 A C -1.604 175.951 177.584 -0.050 0.000 1.083 246 A CA -1.152 50.878 52.037 -0.011 0.000 0.768 246 A CB 0.258 19.285 19.000 0.045 0.000 1.017 246 A HN -0.033 nan 8.150 nan 0.000 0.496 247 P HA -0.083 nan 4.420 nan 0.000 0.216 247 P C 0.031 177.252 177.300 -0.131 0.000 1.153 247 P CA 1.429 64.490 63.100 -0.065 0.000 0.848 247 P CB 0.152 31.838 31.700 -0.024 0.000 0.787 248 K N -0.183 120.166 120.400 -0.085 0.000 2.679 248 K HA 0.277 4.604 4.320 0.012 0.000 0.188 248 K C -2.505 174.083 176.600 -0.021 0.000 1.055 248 K CA -1.554 54.686 56.287 -0.077 0.000 1.006 248 K CB 1.003 33.502 32.500 -0.001 0.000 1.317 248 K HN 0.116 nan 8.250 nan 0.000 0.584 249 P HA -0.029 nan 4.420 nan 0.000 0.268 249 P C 0.123 177.490 177.300 0.113 0.000 1.205 249 P CA -0.016 63.159 63.100 0.126 0.000 0.771 249 P CB 0.689 32.460 31.700 0.118 0.000 0.858 250 T N -0.322 114.260 114.554 0.046 0.000 2.816 250 T HA 0.114 4.471 4.350 0.012 0.000 0.282 250 T C 1.149 175.809 174.700 -0.067 0.000 0.993 250 T CA -0.740 61.295 62.100 -0.108 0.000 0.994 250 T CB 0.452 69.131 68.868 -0.316 0.000 1.025 250 T HN 0.217 nan 8.240 nan 0.000 0.529 251 L N -0.305 120.869 121.223 -0.082 0.000 2.141 251 L HA 0.285 4.632 4.340 0.012 0.000 0.209 251 L C 1.083 177.883 176.870 -0.117 0.000 1.094 251 L CA 1.440 56.246 54.840 -0.057 0.000 0.763 251 L CB -0.491 41.536 42.059 -0.054 0.000 0.908 251 L HN 0.596 nan 8.230 nan 0.000 0.437 252 R N -1.372 118.980 120.500 -0.247 0.000 2.628 252 R HA 0.408 4.755 4.340 0.012 0.000 0.288 252 R C -1.680 174.278 176.300 -0.571 0.000 0.980 252 R CA -0.635 55.248 56.100 -0.361 0.000 0.891 252 R CB 1.630 31.687 30.300 -0.405 0.000 1.188 252 R HN -0.022 nan 8.270 nan 0.000 0.450 253 Y N 1.824 121.878 120.300 -0.410 0.000 2.429 253 Y HA 0.452 5.007 4.550 0.010 0.000 0.342 253 Y C -0.431 175.175 175.900 -0.489 0.000 1.004 253 Y CA -0.639 57.285 58.100 -0.293 0.000 1.075 253 Y CB 1.560 39.892 38.460 -0.214 0.000 1.214 253 Y HN 0.385 nan 8.280 nan 0.000 0.455 254 F N 0.210 120.194 119.950 0.056 0.000 2.469 254 F HA 0.255 4.790 4.527 0.013 0.000 0.332 254 F C 1.209 177.041 175.800 0.053 0.000 1.103 254 F CA -0.765 57.257 58.000 0.037 0.000 0.979 254 F CB 2.022 41.035 39.000 0.022 0.000 1.137 254 F HN 0.566 nan 8.300 nan 0.000 0.463 255 T N -2.488 112.179 114.554 0.187 0.000 3.088 255 T HA 0.095 4.452 4.350 0.012 0.000 0.259 255 T C 0.555 175.339 174.700 0.140 0.000 1.122 255 T CA 0.632 62.811 62.100 0.132 0.000 1.095 255 T CB -0.021 68.906 68.868 0.098 0.000 0.930 255 T HN 0.592 nan 8.240 nan 0.000 0.508 256 T N -0.137 114.530 114.554 0.188 0.000 2.853 256 T HA 0.436 4.794 4.350 0.012 0.000 0.311 256 T C -1.082 173.689 174.700 0.118 0.000 1.307 256 T CA -0.558 61.621 62.100 0.131 0.000 1.019 256 T CB 2.088 71.027 68.868 0.118 0.000 1.264 256 T HN -0.031 nan 8.240 nan 0.000 0.497 257 E N 0.844 121.055 120.200 0.018 0.000 2.476 257 E HA 0.309 4.666 4.350 0.012 0.000 0.196 257 E C 1.829 178.372 176.600 -0.096 0.000 1.029 257 E CA -0.181 56.189 56.400 -0.050 0.000 0.896 257 E CB 0.185 29.845 29.700 -0.067 0.000 1.012 257 E HN 0.461 nan 8.360 nan 0.000 0.475 258 R N -0.104 120.306 120.500 -0.150 0.000 2.103 258 R HA -0.125 4.223 4.340 0.012 0.000 0.242 258 R C 0.589 176.571 176.300 -0.531 0.000 1.142 258 R CA 1.368 57.228 56.100 -0.399 0.000 0.960 258 R CB -0.063 29.859 30.300 -0.629 0.000 0.858 258 R HN 0.215 nan 8.270 nan 0.000 0.439 259 F N -0.087 119.867 119.950 0.006 0.000 2.693 259 F HA 0.152 4.691 4.527 0.020 0.000 0.303 259 F C 1.578 177.368 175.800 -0.018 0.000 1.097 259 F CA -0.264 57.750 58.000 0.023 0.000 1.330 259 F CB 0.224 39.265 39.000 0.068 0.000 1.067 259 F HN -0.048 nan 8.300 nan 0.000 0.565 260 L N 0.658 121.888 121.223 0.012 0.000 2.046 260 L HA -0.136 4.211 4.340 0.012 0.000 0.208 260 L C -0.307 176.545 176.870 -0.031 0.000 1.077 260 L CA 1.426 56.215 54.840 -0.085 0.000 0.747 260 L CB -1.823 40.117 42.059 -0.197 0.000 0.896 260 L HN 0.074 nan 8.230 nan 0.000 0.432 261 P HA -0.206 nan 4.420 nan 0.000 0.215 261 P C 1.798 179.135 177.300 0.061 0.000 1.157 261 P CA 1.200 64.304 63.100 0.007 0.000 0.868 261 P CB 0.048 31.744 31.700 -0.007 0.000 0.788 262 L N -1.041 120.251 121.223 0.117 0.000 2.046 262 L HA -0.126 4.221 4.340 0.012 0.000 0.208 262 L C 2.253 179.239 176.870 0.194 0.000 1.077 262 L CA 1.621 56.585 54.840 0.206 0.000 0.747 262 L CB -1.685 40.552 42.059 0.297 0.000 0.896 262 L HN -0.110 nan 8.230 nan 0.000 0.432 263 L N -0.640 120.660 121.223 0.129 0.000 2.042 263 L HA -0.215 4.132 4.340 0.012 0.000 0.210 263 L C 2.659 179.542 176.870 0.023 0.000 1.076 263 L CA 1.696 56.566 54.840 0.051 0.000 0.749 263 L CB -0.496 41.572 42.059 0.015 0.000 0.893 263 L HN 0.163 nan 8.230 nan 0.000 0.432 264 R N -1.033 119.477 120.500 0.016 0.000 2.081 264 R HA -0.162 4.185 4.340 0.012 0.000 0.235 264 R C 2.331 178.653 176.300 0.036 0.000 1.131 264 R CA 1.984 58.088 56.100 0.007 0.000 0.960 264 R CB -0.511 29.783 30.300 -0.010 0.000 0.856 264 R HN 0.527 nan 8.270 nan 0.000 0.436 265 M N 0.446 120.088 119.600 0.070 0.000 2.080 265 M HA -0.252 4.235 4.480 0.012 0.000 0.260 265 M C 2.333 178.703 176.300 0.117 0.000 1.068 265 M CA 1.798 57.157 55.300 0.098 0.000 1.109 265 M CB -0.134 32.548 32.600 0.137 0.000 1.342 265 M HN 0.012 nan 8.290 nan 0.000 0.405 266 R N 0.552 121.135 120.500 0.139 0.000 2.080 266 R HA -0.157 4.190 4.340 0.012 0.000 0.236 266 R C 2.068 178.382 176.300 0.024 0.000 1.137 266 R CA 2.202 58.345 56.100 0.073 0.000 0.943 266 R CB -0.632 29.581 30.300 -0.143 0.000 0.846 266 R HN 0.553 nan 8.270 nan 0.000 0.431 267 L N 0.473 121.699 121.223 0.005 0.000 2.275 267 L HA -0.126 4.221 4.340 0.012 0.000 0.215 267 L C 1.392 178.269 176.870 0.013 0.000 1.119 267 L CA 0.835 55.674 54.840 -0.001 0.000 0.790 267 L CB -0.329 41.722 42.059 -0.012 0.000 0.919 267 L HN 0.179 nan 8.230 nan 0.000 0.443 268 D N -0.731 119.684 120.400 0.024 0.000 2.355 268 D HA -0.043 4.604 4.640 0.012 0.000 0.218 268 D C 0.295 176.614 176.300 0.032 0.000 1.004 268 D CA 0.783 54.797 54.000 0.024 0.000 0.880 268 D CB 0.112 40.928 40.800 0.026 0.000 0.911 268 D HN 0.180 nan 8.370 nan 0.000 0.528 269 D N -0.452 119.974 120.400 0.044 0.000 2.378 269 D HA 0.184 4.831 4.640 0.012 0.000 0.265 269 D C -2.105 174.224 176.300 0.048 0.000 1.229 269 D CA -1.968 52.060 54.000 0.047 0.000 0.914 269 D CB 1.515 42.351 40.800 0.060 0.000 1.140 269 D HN -0.218 nan 8.370 nan 0.000 0.516 270 P HA -0.114 nan 4.420 nan 0.000 0.223 270 P C 1.286 178.607 177.300 0.035 0.000 1.144 270 P CA 0.782 63.900 63.100 0.030 0.000 0.783 270 P CB 0.186 31.899 31.700 0.021 0.000 0.771 271 S N -1.538 114.184 115.700 0.037 0.000 2.481 271 S HA 0.068 4.545 4.470 0.012 0.000 0.231 271 S C 1.902 176.533 174.600 0.051 0.000 0.996 271 S CA 1.019 59.241 58.200 0.037 0.000 0.942 271 S CB -1.355 61.864 63.200 0.032 0.000 0.768 271 S HN 0.294 nan 8.310 nan 0.000 0.520 272 G N 0.516 109.360 108.800 0.073 0.000 2.225 272 G HA2 -0.370 3.598 3.960 0.012 0.000 0.254 272 G HA3 -0.370 3.598 3.960 0.012 0.000 0.254 272 G C 1.120 176.100 174.900 0.132 0.000 0.988 272 G CA 0.952 46.120 45.100 0.115 0.000 0.625 272 G HN 0.758 nan 8.290 nan 0.000 0.527 273 S N 0.569 116.321 115.700 0.086 0.000 2.359 273 S HA -0.194 4.283 4.470 0.012 0.000 0.223 273 S C 2.296 176.940 174.600 0.074 0.000 1.039 273 S CA 2.199 60.438 58.200 0.066 0.000 1.042 273 S CB -0.315 62.910 63.200 0.042 0.000 0.915 273 S HN 0.575 nan 8.310 nan 0.000 0.439 274 N N 0.023 118.776 118.700 0.088 0.000 2.120 274 N HA -0.100 4.647 4.740 0.012 0.000 0.188 274 N C 1.502 177.075 175.510 0.104 0.000 1.024 274 N CA 1.597 54.697 53.050 0.084 0.000 0.852 274 N CB -0.871 37.668 38.487 0.086 0.000 1.003 274 N HN 0.637 nan 8.380 nan 0.000 0.424 275 Y N 1.675 122.008 120.300 0.056 0.000 2.145 275 Y HA -0.160 4.400 4.550 0.016 0.000 0.286 275 Y C 2.213 178.163 175.900 0.083 0.000 1.145 275 Y CA 1.231 59.374 58.100 0.072 0.000 1.148 275 Y CB -0.462 38.044 38.460 0.077 0.000 0.981 275 Y HN -0.182 nan 8.280 nan 0.000 0.507 276 V N -0.332 119.606 119.914 0.040 0.000 2.287 276 V HA -0.353 3.774 4.120 0.012 0.000 0.248 276 V C 2.282 178.349 176.094 -0.045 0.000 1.053 276 V CA 2.482 64.769 62.300 -0.021 0.000 1.027 276 V CB -1.180 30.688 31.823 0.076 0.000 0.646 276 V HN 0.497 nan 8.190 nan 0.000 0.447 277 T N 0.263 114.807 114.554 -0.017 0.000 2.737 277 T HA -0.133 4.224 4.350 0.012 0.000 0.265 277 T C 2.088 176.791 174.700 0.005 0.000 1.038 277 T CA 1.621 63.724 62.100 0.005 0.000 1.144 277 T CB -0.464 68.408 68.868 0.006 0.000 0.866 277 T HN 0.570 nan 8.240 nan 0.000 0.434 278 A N 1.351 124.141 122.820 -0.050 0.000 1.883 278 A HA -0.115 4.213 4.320 0.012 0.000 0.217 278 A C 2.253 179.767 177.584 -0.117 0.000 1.186 278 A CA 2.054 54.055 52.037 -0.061 0.000 0.624 278 A CB -0.673 18.299 19.000 -0.047 0.000 0.822 278 A HN 0.432 nan 8.150 nan 0.000 0.444 279 M N -1.262 118.161 119.600 -0.295 0.000 2.254 279 M HA -0.079 4.408 4.480 0.012 0.000 0.265 279 M C 1.901 178.146 176.300 -0.092 0.000 1.066 279 M CA 1.839 56.975 55.300 -0.274 0.000 1.123 279 M CB -0.657 31.597 32.600 -0.576 0.000 1.388 279 M HN 0.626 nan 8.290 nan 0.000 0.425 280 H N -0.207 118.832 119.070 -0.050 0.000 2.357 280 H HA -0.121 4.442 4.556 0.011 0.000 0.301 280 H C 2.193 177.603 175.328 0.136 0.000 1.082 280 H CA 1.965 58.103 56.048 0.149 0.000 1.342 280 H CB -0.008 29.834 29.762 0.134 0.000 1.389 280 H HN 0.436 nan 8.280 nan 0.000 0.511 281 R N 0.516 121.111 120.500 0.159 0.000 2.090 281 R HA -0.129 4.218 4.340 0.012 0.000 0.228 281 R C 2.356 178.627 176.300 -0.048 0.000 1.110 281 R CA 1.634 57.788 56.100 0.090 0.000 0.973 281 R CB -0.033 30.315 30.300 0.080 0.000 0.869 281 R HN 0.262 nan 8.270 nan 0.000 0.440 282 E N -0.288 119.851 120.200 -0.101 0.000 2.058 282 E HA -0.153 4.205 4.350 0.012 0.000 0.194 282 E C 1.694 177.982 176.600 -0.521 0.000 0.997 282 E CA 1.825 58.121 56.400 -0.174 0.000 0.801 282 E CB 0.038 29.687 29.700 -0.086 0.000 0.746 282 E HN 0.199 nan 8.360 nan 0.000 0.450 283 V N -0.234 119.299 119.914 -0.635 0.000 2.446 283 V HA 0.009 4.136 4.120 0.012 0.000 0.244 283 V C 0.649 176.184 176.094 -0.933 0.000 1.039 283 V CA 0.966 62.611 62.300 -1.091 0.000 1.045 283 V CB -0.330 30.909 31.823 -0.974 0.000 0.681 283 V HN 0.086 nan 8.190 nan 0.000 0.459 284 F N 0.000 119.755 119.950 -0.325 0.000 2.286 284 F HA 0.000 4.533 4.527 0.010 0.000 0.279 284 F CA 0.000 57.868 58.000 -0.219 0.000 1.383 284 F CB 0.000 38.766 39.000 -0.390 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574