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 1y0z_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELLLVETPI PQQKHYESKP FPAVISPPSA SIPIPALSLP LFTQTIKTQK DATA SEQUENCE HYLDSLLHES GAVLFRGFPV NSADDFNDVV EAFGFDELPY XXXXXXXTSV DATA SEQUENCE VGRVFTANES PPDQKIPFHH EMAQVREFPS KLFFYCEIEP KCGGETPIVL DATA SEQUENCE SHVVYERMKD KHPEFVQRLE EHGLLYVRVL GEDDDPSSPI GRGWKSTFLT DATA SEQUENCE HDKNLAEQRA VDLGMKLEWT EDGGAKTVMG PIPAIKYDES RNRKVWFNSM DATA SEQUENCE VAAYTGWEDK RNDPRKAVTF GDGKPLPADI VHDCLRILEE ECVAVPWQRG DATA SEQUENCE DVLLIDNWAV LHSRRPFDPP RRVLASLCK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 E N 0.463 120.681 120.200 0.030 0.000 2.263 3 E HA 0.698 5.034 4.350 -0.023 0.000 0.264 3 E C -1.368 175.267 176.600 0.059 0.000 0.923 3 E CA -0.975 55.447 56.400 0.037 0.000 0.802 3 E CB 2.711 32.427 29.700 0.027 0.000 1.228 3 E HN 0.600 nan 8.360 nan 0.000 0.417 4 L N 2.110 123.381 121.223 0.079 0.000 2.386 4 L HA 0.442 4.768 4.340 -0.023 0.000 0.271 4 L C -1.729 175.224 176.870 0.137 0.000 0.993 4 L CA -0.450 54.464 54.840 0.124 0.000 0.819 4 L CB 1.362 43.529 42.059 0.180 0.000 1.294 4 L HN 0.495 nan 8.230 nan 0.000 0.414 5 L N 5.372 126.682 121.223 0.145 0.000 2.312 5 L HA 0.430 4.757 4.340 -0.023 0.000 0.281 5 L C -0.671 176.343 176.870 0.239 0.000 1.070 5 L CA -0.484 54.442 54.840 0.144 0.000 0.805 5 L CB 1.235 43.355 42.059 0.100 0.000 1.174 5 L HN 0.543 nan 8.230 nan 0.000 0.434 6 L N 4.733 126.110 121.223 0.257 0.000 2.264 6 L HA 0.401 4.727 4.340 -0.023 0.000 0.287 6 L C -0.593 176.472 176.870 0.325 0.000 1.039 6 L CA -0.606 54.472 54.840 0.397 0.000 0.829 6 L CB 1.411 43.755 42.059 0.475 0.000 1.211 6 L HN 0.288 nan 8.230 nan 0.000 0.427 7 V N 2.816 122.903 119.914 0.289 0.000 2.394 7 V HA 0.193 4.299 4.120 -0.023 0.000 0.282 7 V C 0.318 176.536 176.094 0.206 0.000 1.031 7 V CA -0.810 61.614 62.300 0.206 0.000 0.881 7 V CB 1.585 33.486 31.823 0.131 0.000 0.982 7 V HN 0.667 nan 8.190 nan 0.000 0.451 8 E N 2.867 123.188 120.200 0.202 0.000 2.328 8 E HA 0.252 4.589 4.350 -0.023 0.000 0.265 8 E C -0.299 176.368 176.600 0.111 0.000 1.057 8 E CA 0.127 56.626 56.400 0.164 0.000 0.916 8 E CB 0.616 30.423 29.700 0.178 0.000 0.993 8 E HN 0.705 nan 8.360 nan 0.000 0.446 9 T N 4.701 119.304 114.554 0.082 0.000 2.856 9 T HA 0.426 4.762 4.350 -0.023 0.000 0.283 9 T C -2.421 172.302 174.700 0.038 0.000 1.008 9 T CA -1.711 60.422 62.100 0.054 0.000 0.997 9 T CB 1.673 70.563 68.868 0.036 0.000 0.992 9 T HN 0.218 nan 8.240 nan 0.000 0.454 10 P HA 0.606 nan 4.420 nan 0.000 0.286 10 P C -0.876 176.429 177.300 0.010 0.000 1.261 10 P CA -0.755 62.367 63.100 0.038 0.000 0.821 10 P CB 0.560 32.292 31.700 0.055 0.000 1.013 11 I N -1.661 118.906 120.570 -0.004 0.000 2.865 11 I HA 0.536 4.693 4.170 -0.023 0.000 0.302 11 I C -2.223 173.882 176.117 -0.020 0.000 1.140 11 I CA -3.006 58.279 61.300 -0.024 0.000 1.021 11 I CB 2.331 40.298 38.000 -0.055 0.000 1.233 11 I HN 0.067 nan 8.210 nan 0.000 0.427 12 P HA -0.164 nan 4.420 nan 0.000 0.216 12 P C 1.006 178.292 177.300 -0.024 0.000 1.153 12 P CA 1.617 64.707 63.100 -0.016 0.000 0.858 12 P CB 0.129 31.817 31.700 -0.021 0.000 0.789 13 Q N -0.452 119.320 119.800 -0.048 0.000 2.230 13 Q HA -0.086 4.240 4.340 -0.023 0.000 0.202 13 Q C 0.996 176.957 176.000 -0.064 0.000 0.963 13 Q CA 0.616 56.384 55.803 -0.059 0.000 0.866 13 Q CB -0.858 27.825 28.738 -0.092 0.000 0.931 13 Q HN 0.550 nan 8.270 nan 0.000 0.452 14 Q N 0.647 120.396 119.800 -0.084 0.000 2.395 14 Q HA 0.144 4.471 4.340 -0.023 0.000 0.271 14 Q C -0.541 175.415 176.000 -0.074 0.000 1.026 14 Q CA 0.274 56.008 55.803 -0.115 0.000 0.900 14 Q CB 0.694 29.334 28.738 -0.162 0.000 1.266 14 Q HN -0.081 nan 8.270 nan 0.000 0.430 15 K N 0.800 121.165 120.400 -0.058 0.000 2.303 15 K HA 0.517 4.823 4.320 -0.023 0.000 0.233 15 K C -1.188 175.269 176.600 -0.239 0.000 1.046 15 K CA -0.966 55.289 56.287 -0.053 0.000 0.895 15 K CB 1.309 33.821 32.500 0.020 0.000 1.220 15 K HN 0.602 nan 8.250 nan 0.000 0.470 16 H N -0.453 118.516 119.070 -0.169 0.000 2.759 16 H HA 0.353 4.896 4.556 -0.023 0.000 0.354 16 H C -1.640 173.509 175.328 -0.299 0.000 1.074 16 H CA -0.464 55.535 56.048 -0.082 0.000 1.226 16 H CB 1.039 30.775 29.762 -0.043 0.000 1.648 16 H HN 0.360 nan 8.280 nan 0.000 0.529 17 Y N 0.970 121.360 120.300 0.149 0.000 2.346 17 Y HA 0.156 4.692 4.550 -0.023 0.000 0.332 17 Y C -0.142 175.818 175.900 0.099 0.000 0.985 17 Y CA -1.230 56.927 58.100 0.095 0.000 1.112 17 Y CB 1.503 39.996 38.460 0.055 0.000 1.170 17 Y HN 0.776 nan 8.280 nan 0.000 0.447 18 E N 1.208 121.528 120.200 0.200 0.000 2.199 18 E HA -0.347 3.989 4.350 -0.023 0.000 0.208 18 E C 0.161 176.840 176.600 0.131 0.000 1.310 18 E CA 0.769 57.251 56.400 0.137 0.000 0.709 18 E CB -2.001 27.772 29.700 0.122 0.000 1.127 18 E HN 0.768 nan 8.360 nan 0.000 0.354 19 S N -2.068 113.711 115.700 0.131 0.000 2.981 19 S HA -0.205 4.251 4.470 -0.023 0.000 0.274 19 S C 0.243 174.972 174.600 0.215 0.000 1.297 19 S CA 1.793 60.073 58.200 0.133 0.000 1.266 19 S CB -0.492 62.761 63.200 0.087 0.000 1.542 19 S HN 0.505 nan 8.310 nan 0.000 0.674 20 K N 1.872 122.412 120.400 0.233 0.000 2.185 20 K HA 0.447 4.753 4.320 -0.023 0.000 0.269 20 K C -2.473 174.254 176.600 0.212 0.000 0.987 20 K CA -2.265 54.152 56.287 0.217 0.000 0.865 20 K CB 0.829 33.427 32.500 0.163 0.000 1.090 20 K HN 0.178 nan 8.250 nan 0.000 0.450 21 P HA 0.216 nan 4.420 nan 0.000 0.275 21 P C -0.887 176.454 177.300 0.069 0.000 1.228 21 P CA -0.341 62.659 63.100 -0.167 0.000 0.786 21 P CB 0.537 32.166 31.700 -0.119 0.000 0.927 22 F N 4.491 124.359 119.950 -0.137 0.000 2.671 22 F HA 0.439 4.952 4.527 -0.023 0.000 0.332 22 F C -2.763 173.008 175.800 -0.049 0.000 1.189 22 F CA -2.734 55.255 58.000 -0.019 0.000 0.988 22 F CB 1.958 41.036 39.000 0.131 0.000 1.258 22 F HN 0.135 nan 8.300 nan 0.000 0.471 23 P HA 0.416 nan 4.420 nan 0.000 0.280 23 P C -1.059 176.132 177.300 -0.182 0.000 1.272 23 P CA -0.453 62.388 63.100 -0.431 0.000 0.819 23 P CB 1.446 32.854 31.700 -0.487 0.000 1.122 24 A N 0.746 123.509 122.820 -0.096 0.000 2.371 24 A HA 0.457 4.763 4.320 -0.023 0.000 0.257 24 A C -0.240 177.269 177.584 -0.125 0.000 1.089 24 A CA -0.226 51.766 52.037 -0.075 0.000 0.794 24 A CB -0.138 18.834 19.000 -0.048 0.000 1.029 24 A HN 0.340 nan 8.150 nan 0.000 0.488 25 V N 3.948 123.813 119.914 -0.081 0.000 2.483 25 V HA 0.335 4.442 4.120 -0.023 0.000 0.297 25 V C -0.621 175.469 176.094 -0.008 0.000 1.027 25 V CA -0.496 61.757 62.300 -0.079 0.000 0.855 25 V CB 1.367 33.157 31.823 -0.055 0.000 0.995 25 V HN 0.707 nan 8.190 nan 0.000 0.424 26 I N 3.473 124.039 120.570 -0.007 0.000 2.377 26 I HA 0.681 4.837 4.170 -0.023 0.000 0.293 26 I C 0.280 176.625 176.117 0.381 0.000 0.987 26 I CA 0.251 61.677 61.300 0.210 0.000 1.185 26 I CB 1.868 40.036 38.000 0.280 0.000 1.341 26 I HN 0.638 nan 8.210 nan 0.000 0.455 27 S N 6.578 122.454 115.700 0.293 0.000 2.651 27 S HA 0.618 5.075 4.470 -0.023 0.000 0.279 27 S C -2.689 171.895 174.600 -0.027 0.000 1.148 27 S CA -0.997 57.187 58.200 -0.027 0.000 0.837 27 S CB 2.842 65.984 63.200 -0.096 0.000 1.138 27 S HN 0.397 nan 8.310 nan 0.000 0.478 28 P HA 0.326 nan 4.420 nan 0.000 0.274 28 P C -2.723 174.557 177.300 -0.033 0.000 1.237 28 P CA -1.351 61.680 63.100 -0.114 0.000 0.793 28 P CB -0.593 30.941 31.700 -0.277 0.000 0.977 29 P HA 0.127 nan 4.420 nan 0.000 0.274 29 P C 0.526 177.827 177.300 0.001 0.000 1.237 29 P CA -0.098 63.018 63.100 0.027 0.000 0.793 29 P CB 0.693 32.422 31.700 0.049 0.000 0.977 30 S N 0.614 116.315 115.700 0.003 0.000 2.348 30 S HA 0.107 4.564 4.470 -0.023 0.000 0.219 30 S C 1.042 175.643 174.600 0.002 0.000 1.033 30 S CA 1.121 59.318 58.200 -0.004 0.000 0.974 30 S CB -0.319 62.880 63.200 -0.002 0.000 0.868 30 S HN 0.773 nan 8.310 nan 0.000 0.459 31 A N 1.170 123.995 122.820 0.009 0.000 2.605 31 A HA 0.681 4.988 4.320 -0.023 0.000 0.293 31 A C -0.329 177.264 177.584 0.016 0.000 1.216 31 A CA -0.436 51.607 52.037 0.011 0.000 0.742 31 A CB 1.199 20.204 19.000 0.008 0.000 1.170 31 A HN 0.175 nan 8.150 nan 0.000 0.443 32 S N 1.441 117.152 115.700 0.019 0.000 2.638 32 S HA 0.814 5.271 4.470 -0.023 0.000 0.298 32 S C -0.717 173.896 174.600 0.020 0.000 1.111 32 S CA -0.398 57.817 58.200 0.024 0.000 1.027 32 S CB 0.492 63.712 63.200 0.034 0.000 1.064 32 S HN 0.500 nan 8.310 nan 0.000 0.525 33 I N 4.724 125.306 120.570 0.019 0.000 2.411 33 I HA 0.393 4.550 4.170 -0.023 0.000 0.284 33 I C -1.690 174.437 176.117 0.017 0.000 1.012 33 I CA -1.448 59.861 61.300 0.016 0.000 1.119 33 I CB 1.475 39.483 38.000 0.013 0.000 1.261 33 I HN 0.557 nan 8.210 nan 0.000 0.448 34 P HA 0.353 nan 4.420 nan 0.000 0.276 34 P C -0.417 176.895 177.300 0.020 0.000 1.261 34 P CA -0.488 62.622 63.100 0.017 0.000 0.800 34 P CB 1.001 32.710 31.700 0.015 0.000 1.066 35 I N 2.805 123.386 120.570 0.018 0.000 2.505 35 I HA 0.080 4.236 4.170 -0.023 0.000 0.287 35 I C -1.489 174.643 176.117 0.024 0.000 1.104 35 I CA -1.676 59.636 61.300 0.019 0.000 1.387 35 I CB -0.430 37.578 38.000 0.014 0.000 1.404 35 I HN 0.302 nan 8.210 nan 0.000 0.528 36 P HA 0.281 nan 4.420 nan 0.000 0.280 36 P C -0.768 176.555 177.300 0.038 0.000 1.244 36 P CA -0.562 62.563 63.100 0.040 0.000 0.784 36 P CB 1.391 33.126 31.700 0.058 0.000 0.913 37 A N 4.935 127.777 122.820 0.038 0.000 2.343 37 A HA 0.343 4.649 4.320 -0.023 0.000 0.305 37 A C 0.585 178.199 177.584 0.049 0.000 1.308 37 A CA -0.643 51.415 52.037 0.034 0.000 0.949 37 A CB -0.519 18.498 19.000 0.028 0.000 1.148 37 A HN 0.570 nan 8.150 nan 0.000 0.545 38 L N 2.869 124.122 121.223 0.049 0.000 2.456 38 L HA 0.341 4.667 4.340 -0.023 0.000 0.272 38 L C 0.836 177.749 176.870 0.071 0.000 1.189 38 L CA 0.352 55.234 54.840 0.071 0.000 0.846 38 L CB 0.700 42.786 42.059 0.045 0.000 1.111 38 L HN 0.929 nan 8.230 nan 0.000 0.475 39 S N 1.617 117.378 115.700 0.101 0.000 2.615 39 S HA 0.294 4.750 4.470 -0.023 0.000 0.269 39 S C -0.009 174.671 174.600 0.132 0.000 1.161 39 S CA -0.912 57.342 58.200 0.090 0.000 0.817 39 S CB 1.386 64.625 63.200 0.065 0.000 1.131 39 S HN 0.445 nan 8.310 nan 0.000 0.467 40 L N 1.310 122.600 121.223 0.112 0.000 2.027 40 L HA 0.265 4.591 4.340 -0.023 0.000 0.206 40 L C -1.186 175.748 176.870 0.107 0.000 1.074 40 L CA 1.647 56.571 54.840 0.141 0.000 0.745 40 L CB -1.428 40.682 42.059 0.086 0.000 0.898 40 L HN 0.591 nan 8.230 nan 0.000 0.433 41 P HA -0.163 nan 4.420 nan 0.000 0.217 41 P C 1.863 179.173 177.300 0.017 0.000 1.150 41 P CA 1.074 64.181 63.100 0.010 0.000 0.832 41 P CB -0.071 31.631 31.700 0.004 0.000 0.787 42 L N -1.618 119.644 121.223 0.065 0.000 2.093 42 L HA -0.102 4.224 4.340 -0.023 0.000 0.208 42 L C 2.139 179.076 176.870 0.112 0.000 1.085 42 L CA 1.717 56.603 54.840 0.076 0.000 0.755 42 L CB -1.431 40.688 42.059 0.101 0.000 0.904 42 L HN -0.128 nan 8.230 nan 0.000 0.435 43 F N 0.475 120.400 119.950 -0.042 0.000 2.084 43 F HA -0.195 4.321 4.527 -0.018 0.000 0.296 43 F C 2.665 178.329 175.800 -0.227 0.000 1.111 43 F CA 2.043 59.962 58.000 -0.136 0.000 1.224 43 F CB -1.147 37.773 39.000 -0.134 0.000 0.991 43 F HN 0.315 nan 8.300 nan 0.000 0.471 44 T N -1.570 112.798 114.554 -0.310 0.000 2.803 44 T HA -0.247 4.089 4.350 -0.023 0.000 0.269 44 T C 1.776 176.252 174.700 -0.375 0.000 1.052 44 T CA 1.686 63.506 62.100 -0.468 0.000 1.136 44 T CB -0.698 67.993 68.868 -0.295 0.000 0.864 44 T HN 0.493 nan 8.240 nan 0.000 0.467 45 Q N 0.597 120.264 119.800 -0.222 0.000 2.123 45 Q HA -0.030 4.296 4.340 -0.023 0.000 0.199 45 Q C 2.626 178.513 176.000 -0.188 0.000 0.966 45 Q CA 1.750 57.449 55.803 -0.174 0.000 0.845 45 Q CB -0.385 28.298 28.738 -0.092 0.000 0.907 45 Q HN 0.581 nan 8.270 nan 0.000 0.439 46 T N 1.141 115.591 114.554 -0.173 0.000 2.867 46 T HA -0.068 4.269 4.350 -0.023 0.000 0.268 46 T C 1.837 176.390 174.700 -0.246 0.000 1.057 46 T CA 0.768 62.790 62.100 -0.130 0.000 1.136 46 T CB -0.112 68.751 68.868 -0.008 0.000 0.874 46 T HN 0.184 nan 8.240 nan 0.000 0.466 47 I N 0.851 121.130 120.570 -0.486 0.000 2.179 47 I HA -0.207 3.949 4.170 -0.023 0.000 0.242 47 I C 2.503 178.299 176.117 -0.535 0.000 1.088 47 I CA 1.437 62.323 61.300 -0.690 0.000 1.357 47 I CB -0.216 37.089 38.000 -1.158 0.000 1.051 47 I HN 0.211 nan 8.210 nan 0.000 0.409 48 K N -0.115 120.024 120.400 -0.435 0.000 2.097 48 K HA -0.101 4.205 4.320 -0.023 0.000 0.205 48 K C 2.054 178.518 176.600 -0.226 0.000 1.050 48 K CA 1.682 57.773 56.287 -0.327 0.000 0.938 48 K CB -0.294 32.047 32.500 -0.264 0.000 0.718 48 K HN 0.255 nan 8.250 nan 0.000 0.442 49 T N 1.278 115.727 114.554 -0.174 0.000 2.867 49 T HA -0.077 4.259 4.350 -0.023 0.000 0.268 49 T C 1.291 175.953 174.700 -0.063 0.000 1.057 49 T CA 1.048 63.088 62.100 -0.100 0.000 1.136 49 T CB 0.039 68.867 68.868 -0.067 0.000 0.874 49 T HN 0.116 nan 8.240 nan 0.000 0.466 50 Q N 0.654 120.416 119.800 -0.063 0.000 2.201 50 Q HA 0.242 4.569 4.340 -0.023 0.000 0.217 50 Q C 1.662 177.682 176.000 0.033 0.000 0.860 50 Q CA -0.066 55.767 55.803 0.050 0.000 0.984 50 Q CB 0.294 29.127 28.738 0.158 0.000 1.095 50 Q HN 0.519 nan 8.270 nan 0.000 0.477 51 K N 0.387 120.714 120.400 -0.121 0.000 2.032 51 K HA -0.245 4.061 4.320 -0.023 0.000 0.218 51 K C 1.423 177.987 176.600 -0.061 0.000 1.054 51 K CA 1.622 57.802 56.287 -0.178 0.000 0.941 51 K CB 0.087 32.389 32.500 -0.331 0.000 0.720 51 K HN 0.312 nan 8.250 nan 0.000 0.449 52 H N -1.078 118.044 119.070 0.087 0.000 2.319 52 H HA -0.180 4.363 4.556 -0.021 0.000 0.299 52 H C 2.108 177.539 175.328 0.172 0.000 1.092 52 H CA 1.846 57.961 56.048 0.112 0.000 1.302 52 H CB -0.771 29.045 29.762 0.091 0.000 1.373 52 H HN 0.393 nan 8.280 nan 0.000 0.497 53 Y N 1.672 122.085 120.300 0.189 0.000 2.165 53 Y HA -0.193 4.342 4.550 -0.025 0.000 0.286 53 Y C 2.504 178.515 175.900 0.185 0.000 1.155 53 Y CA 1.193 59.390 58.100 0.161 0.000 1.164 53 Y CB -0.729 37.811 38.460 0.134 0.000 0.978 53 Y HN 0.032 nan 8.280 nan 0.000 0.513 54 L N -0.349 120.921 121.223 0.078 0.000 2.093 54 L HA -0.184 4.142 4.340 -0.023 0.000 0.208 54 L C 2.064 179.034 176.870 0.167 0.000 1.085 54 L CA 1.365 56.254 54.840 0.082 0.000 0.755 54 L CB -0.602 41.625 42.059 0.280 0.000 0.904 54 L HN 0.166 nan 8.230 nan 0.000 0.435 55 D N -0.657 119.862 120.400 0.199 0.000 2.144 55 D HA -0.170 4.457 4.640 -0.023 0.000 0.200 55 D C 2.358 178.765 176.300 0.179 0.000 0.978 55 D CA 1.449 55.585 54.000 0.227 0.000 0.833 55 D CB 0.056 40.988 40.800 0.220 0.000 0.961 55 D HN 0.127 nan 8.370 nan 0.000 0.470 56 S N -0.099 115.684 115.700 0.138 0.000 2.383 56 S HA -0.117 4.339 4.470 -0.023 0.000 0.227 56 S C 1.882 176.552 174.600 0.116 0.000 1.026 56 S CA 0.416 58.694 58.200 0.131 0.000 0.981 56 S CB -0.167 63.111 63.200 0.130 0.000 0.818 56 S HN 0.058 nan 8.310 nan 0.000 0.472 57 L N 1.229 122.451 121.223 -0.003 0.000 2.027 57 L HA 0.103 4.429 4.340 -0.023 0.000 0.206 57 L C 2.231 179.125 176.870 0.040 0.000 1.074 57 L CA 1.524 56.339 54.840 -0.043 0.000 0.745 57 L CB -0.888 41.043 42.059 -0.213 0.000 0.898 57 L HN 0.427 nan 8.230 nan 0.000 0.433 58 L N -1.207 120.066 121.223 0.084 0.000 2.083 58 L HA -0.234 4.093 4.340 -0.023 0.000 0.209 58 L C 2.525 179.450 176.870 0.091 0.000 1.083 58 L CA 2.011 56.907 54.840 0.094 0.000 0.752 58 L CB -0.778 41.358 42.059 0.129 0.000 0.899 58 L HN 0.529 nan 8.230 nan 0.000 0.433 59 H N -0.516 118.578 119.070 0.041 0.000 2.389 59 H HA -0.104 4.438 4.556 -0.023 0.000 0.299 59 H C 1.979 177.316 175.328 0.014 0.000 1.081 59 H CA 2.216 58.276 56.048 0.021 0.000 1.345 59 H CB 0.150 29.925 29.762 0.022 0.000 1.393 59 H HN 0.543 nan 8.280 nan 0.000 0.520 60 E N -0.776 119.416 120.200 -0.014 0.000 2.170 60 E HA -0.017 4.319 4.350 -0.023 0.000 0.191 60 E C 1.935 178.522 176.600 -0.021 0.000 0.981 60 E CA 0.991 57.365 56.400 -0.043 0.000 0.830 60 E CB 0.293 30.039 29.700 0.075 0.000 0.775 60 E HN 0.348 nan 8.360 nan 0.000 0.470 61 S N -1.295 114.424 115.700 0.032 0.000 2.499 61 S HA 0.168 4.625 4.470 -0.023 0.000 0.225 61 S C 1.505 176.199 174.600 0.156 0.000 1.050 61 S CA 0.540 58.805 58.200 0.107 0.000 0.928 61 S CB 1.012 64.280 63.200 0.115 0.000 0.803 61 S HN 0.482 nan 8.310 nan 0.000 0.506 62 G N 1.235 110.090 108.800 0.093 0.000 2.284 62 G HA2 -0.094 3.853 3.960 -0.023 0.000 0.230 62 G HA3 -0.094 3.853 3.960 -0.023 0.000 0.230 62 G C 0.057 175.054 174.900 0.161 0.000 1.021 62 G CA -0.001 45.172 45.100 0.122 0.000 0.619 62 G HN 1.126 nan 8.290 nan 0.000 0.510 63 A N -1.033 121.889 122.820 0.170 0.000 2.574 63 A HA 0.826 5.133 4.320 -0.023 0.000 0.297 63 A C -1.095 176.476 177.584 -0.021 0.000 1.062 63 A CA 0.126 52.203 52.037 0.067 0.000 0.686 63 A CB 2.173 21.210 19.000 0.061 0.000 1.285 63 A HN 1.447 nan 8.150 nan 0.000 0.403 64 V N 2.173 122.051 119.914 -0.059 0.000 2.525 64 V HA 0.489 4.596 4.120 -0.023 0.000 0.299 64 V C -0.858 175.104 176.094 -0.221 0.000 1.034 64 V CA -0.425 61.766 62.300 -0.182 0.000 0.863 64 V CB 1.355 33.039 31.823 -0.231 0.000 0.999 64 V HN 0.905 nan 8.190 nan 0.000 0.423 65 L N 5.293 126.371 121.223 -0.241 0.000 2.289 65 L HA 0.681 5.007 4.340 -0.023 0.000 0.285 65 L C -1.095 175.682 176.870 -0.156 0.000 1.049 65 L CA 0.254 55.038 54.840 -0.093 0.000 0.804 65 L CB 0.846 42.850 42.059 -0.091 0.000 1.195 65 L HN 0.465 nan 8.230 nan 0.000 0.428 66 F N 5.235 125.386 119.950 0.336 0.000 2.332 66 F HA 0.544 5.060 4.527 -0.019 0.000 0.368 66 F C 0.290 176.341 175.800 0.418 0.000 1.110 66 F CA -0.389 57.900 58.000 0.482 0.000 1.087 66 F CB 0.906 40.261 39.000 0.592 0.000 1.235 66 F HN 0.459 nan 8.300 nan 0.000 0.470 67 R N 1.451 122.185 120.500 0.390 0.000 2.562 67 R HA 0.646 4.972 4.340 -0.023 0.000 0.298 67 R C 0.651 176.858 176.300 -0.155 0.000 0.961 67 R CA 0.034 56.222 56.100 0.147 0.000 0.881 67 R CB 1.606 31.945 30.300 0.065 0.000 1.159 67 R HN 0.810 nan 8.270 nan 0.000 0.450 68 G N 2.600 111.295 108.800 -0.175 0.000 2.159 68 G HA2 -0.225 3.721 3.960 -0.023 0.000 0.227 68 G HA3 -0.225 3.721 3.960 -0.023 0.000 0.227 68 G C -0.576 173.998 174.900 -0.544 0.000 0.986 68 G CA -0.116 44.770 45.100 -0.357 0.000 0.651 68 G HN 0.423 nan 8.290 nan 0.000 0.523 69 F N 0.161 120.015 119.950 -0.159 0.000 2.399 69 F HA 0.565 5.080 4.527 -0.020 0.000 0.328 69 F C -1.555 174.155 175.800 -0.150 0.000 1.084 69 F CA -2.596 55.202 58.000 -0.337 0.000 1.053 69 F CB 1.226 39.640 39.000 -0.978 0.000 1.209 69 F HN -0.235 nan 8.300 nan 0.000 0.502 70 P HA 0.020 nan 4.420 nan 0.000 0.277 70 P C -0.622 176.748 177.300 0.117 0.000 1.617 70 P CA 0.329 63.481 63.100 0.087 0.000 0.829 70 P CB -0.448 31.300 31.700 0.081 0.000 1.774 71 V N 1.278 121.283 119.914 0.151 0.000 2.313 71 V HA 0.110 4.217 4.120 -0.023 0.000 0.252 71 V C 0.931 177.141 176.094 0.193 0.000 1.112 71 V CA 0.090 62.464 62.300 0.122 0.000 0.984 71 V CB -0.181 31.703 31.823 0.102 0.000 1.157 71 V HN 0.199 nan 8.190 nan 0.000 0.493 72 N N 2.730 121.516 118.700 0.143 0.000 2.273 72 N HA 0.165 4.892 4.740 -0.023 0.000 0.231 72 N C 0.227 175.840 175.510 0.173 0.000 1.134 72 N CA 0.166 53.318 53.050 0.170 0.000 0.856 72 N CB 0.920 39.467 38.487 0.101 0.000 1.068 72 N HN 0.803 nan 8.380 nan 0.000 0.510 73 S N -2.606 113.202 115.700 0.180 0.000 2.627 73 S HA 0.578 5.035 4.470 -0.023 0.000 0.268 73 S C 0.630 175.311 174.600 0.135 0.000 1.130 73 S CA -0.356 57.941 58.200 0.161 0.000 0.819 73 S CB 0.867 64.118 63.200 0.085 0.000 1.100 73 S HN -0.056 nan 8.310 nan 0.000 0.465 74 A N 0.867 123.790 122.820 0.172 0.000 1.908 74 A HA -0.088 4.218 4.320 -0.023 0.000 0.218 74 A C 1.780 179.404 177.584 0.066 0.000 1.181 74 A CA 2.125 54.270 52.037 0.179 0.000 0.627 74 A CB -1.161 17.932 19.000 0.156 0.000 0.818 74 A HN 0.897 nan 8.150 nan 0.000 0.445 75 D N -0.036 120.382 120.400 0.030 0.000 2.104 75 D HA -0.159 4.467 4.640 -0.023 0.000 0.194 75 D C 1.241 177.512 176.300 -0.048 0.000 0.994 75 D CA 1.496 55.487 54.000 -0.015 0.000 0.830 75 D CB -0.213 40.584 40.800 -0.005 0.000 0.959 75 D HN 0.370 nan 8.370 nan 0.000 0.452 76 D N -0.281 120.098 120.400 -0.035 0.000 2.117 76 D HA -0.165 4.461 4.640 -0.023 0.000 0.197 76 D C 1.876 178.119 176.300 -0.094 0.000 0.987 76 D CA 0.464 54.433 54.000 -0.050 0.000 0.829 76 D CB -0.608 40.179 40.800 -0.022 0.000 0.961 76 D HN 0.247 nan 8.370 nan 0.000 0.460 77 F N 2.063 121.774 119.950 -0.398 0.000 2.134 77 F HA -0.177 4.339 4.527 -0.020 0.000 0.299 77 F C 1.961 177.566 175.800 -0.324 0.000 1.097 77 F CA 1.306 58.999 58.000 -0.511 0.000 1.264 77 F CB -0.713 37.808 39.000 -0.799 0.000 1.001 77 F HN -0.143 nan 8.300 nan 0.000 0.479 78 N N 0.333 118.801 118.700 -0.387 0.000 2.166 78 N HA -0.190 4.537 4.740 -0.023 0.000 0.186 78 N C 1.483 176.788 175.510 -0.343 0.000 1.019 78 N CA 1.800 54.585 53.050 -0.441 0.000 0.856 78 N CB -0.393 37.951 38.487 -0.238 0.000 0.993 78 N HN 0.220 nan 8.380 nan 0.000 0.426 79 D N -0.617 119.643 120.400 -0.234 0.000 2.144 79 D HA -0.090 4.536 4.640 -0.023 0.000 0.199 79 D C 1.961 178.110 176.300 -0.251 0.000 0.984 79 D CA 0.659 54.540 54.000 -0.199 0.000 0.834 79 D CB -0.311 40.408 40.800 -0.134 0.000 0.955 79 D HN 0.110 nan 8.370 nan 0.000 0.465 80 V N 0.578 120.335 119.914 -0.262 0.000 2.358 80 V HA -0.182 3.925 4.120 -0.023 0.000 0.246 80 V C 2.596 178.492 176.094 -0.330 0.000 1.047 80 V CA 0.931 63.058 62.300 -0.289 0.000 1.035 80 V CB -0.286 31.454 31.823 -0.139 0.000 0.658 80 V HN 0.062 nan 8.190 nan 0.000 0.452 81 V N -0.131 119.451 119.914 -0.554 0.000 2.427 81 V HA -0.222 3.885 4.120 -0.023 0.000 0.248 81 V C 2.373 178.287 176.094 -0.299 0.000 1.051 81 V CA 1.850 63.738 62.300 -0.687 0.000 1.048 81 V CB -0.601 30.694 31.823 -0.881 0.000 0.666 81 V HN 0.631 nan 8.190 nan 0.000 0.456 82 E N 0.317 120.354 120.200 -0.270 0.000 2.208 82 E HA -0.107 4.229 4.350 -0.023 0.000 0.193 82 E C 2.312 178.789 176.600 -0.204 0.000 0.988 82 E CA 1.080 57.366 56.400 -0.189 0.000 0.828 82 E CB -0.229 29.367 29.700 -0.172 0.000 0.763 82 E HN 0.603 nan 8.360 nan 0.000 0.478 83 A N 0.741 123.399 122.820 -0.270 0.000 1.969 83 A HA -0.134 4.172 4.320 -0.023 0.000 0.218 83 A C 1.756 179.070 177.584 -0.451 0.000 1.169 83 A CA 0.911 52.725 52.037 -0.371 0.000 0.635 83 A CB -0.606 18.092 19.000 -0.504 0.000 0.810 83 A HN 0.153 nan 8.150 nan 0.000 0.445 84 F N -0.258 119.444 119.950 -0.413 0.000 2.407 84 F HA 0.177 4.692 4.527 -0.020 0.000 0.299 84 F C 2.084 177.492 175.800 -0.654 0.000 1.097 84 F CA 1.018 58.683 58.000 -0.558 0.000 1.422 84 F CB -0.260 38.419 39.000 -0.536 0.000 1.067 84 F HN 0.385 nan 8.300 nan 0.000 0.539 85 G N -0.122 108.529 108.800 -0.249 0.000 2.187 85 G HA2 -0.338 3.609 3.960 -0.023 0.000 0.261 85 G HA3 -0.338 3.609 3.960 -0.023 0.000 0.261 85 G C 0.226 175.094 174.900 -0.054 0.000 1.000 85 G CA -0.130 44.872 45.100 -0.163 0.000 0.718 85 G HN 0.157 nan 8.290 nan 0.000 0.519 86 F N 1.303 121.342 119.950 0.147 0.000 2.459 86 F HA 0.332 4.849 4.527 -0.017 0.000 0.346 86 F C 1.053 176.906 175.800 0.087 0.000 1.128 86 F CA -1.303 56.772 58.000 0.125 0.000 1.268 86 F CB 0.415 39.511 39.000 0.160 0.000 1.161 86 F HN -0.013 nan 8.300 nan 0.000 0.583 87 D N 1.469 122.032 120.400 0.272 0.000 2.424 87 D HA -0.016 4.610 4.640 -0.023 0.000 0.244 87 D C 0.187 176.581 176.300 0.156 0.000 1.134 87 D CA 0.012 54.107 54.000 0.158 0.000 0.881 87 D CB 0.638 41.505 40.800 0.111 0.000 1.191 87 D HN 0.592 nan 8.370 nan 0.000 0.445 88 E N 1.757 122.027 120.200 0.117 0.000 2.373 88 E HA 0.069 4.406 4.350 -0.023 0.000 0.267 88 E C -0.526 176.133 176.600 0.098 0.000 1.032 88 E CA -0.744 55.722 56.400 0.111 0.000 0.889 88 E CB 0.718 30.463 29.700 0.075 0.000 0.984 88 E HN 0.219 nan 8.360 nan 0.000 0.425 89 L N 6.485 127.773 121.223 0.109 0.000 2.418 89 L HA 0.259 4.586 4.340 -0.023 0.000 0.274 89 L C -2.293 174.634 176.870 0.094 0.000 1.135 89 L CA -1.274 53.624 54.840 0.096 0.000 0.870 89 L CB 0.484 42.611 42.059 0.114 0.000 1.154 89 L HN 0.494 nan 8.230 nan 0.000 0.462 90 P HA 0.017 nan 4.420 nan 0.000 0.264 90 P C -1.208 176.162 177.300 0.116 0.000 1.193 90 P CA 0.174 63.323 63.100 0.083 0.000 0.763 90 P CB 0.203 31.933 31.700 0.049 0.000 0.810 100 S N 2.263 117.991 115.700 0.046 0.000 2.629 100 S HA 0.138 4.595 4.470 -0.023 0.000 0.302 100 S C 1.424 176.067 174.600 0.073 0.000 1.244 100 S CA -0.213 58.025 58.200 0.064 0.000 1.098 100 S CB 0.052 63.229 63.200 -0.039 0.000 0.858 100 S HN 0.501 nan 8.310 nan 0.000 0.502 101 V N 5.635 125.613 119.914 0.107 0.000 2.426 101 V HA 0.257 4.363 4.120 -0.023 0.000 0.242 101 V C 0.730 176.856 176.094 0.052 0.000 1.036 101 V CA 1.005 63.353 62.300 0.080 0.000 1.044 101 V CB 0.343 32.227 31.823 0.102 0.000 0.688 101 V HN 0.723 nan 8.190 nan 0.000 0.462 102 V N -1.089 118.854 119.914 0.048 0.000 2.966 102 V HA 0.608 4.714 4.120 -0.023 0.000 0.288 102 V C 0.303 176.391 176.094 -0.010 0.000 1.380 102 V CA 0.260 62.569 62.300 0.014 0.000 0.966 102 V CB 1.084 32.913 31.823 0.009 0.000 1.115 102 V HN 0.729 nan 8.190 nan 0.000 0.436 103 G N 6.977 115.762 108.800 -0.025 0.000 2.665 103 G HA2 -0.348 3.599 3.960 -0.023 0.000 0.326 103 G HA3 -0.348 3.599 3.960 -0.023 0.000 0.326 103 G C 0.591 175.473 174.900 -0.031 0.000 1.231 103 G CA 1.018 46.092 45.100 -0.043 0.000 0.992 103 G HN 1.196 nan 8.290 nan 0.000 0.549 104 R N -0.290 120.179 120.500 -0.052 0.000 2.334 104 R HA 0.412 4.739 4.340 -0.023 0.000 0.216 104 R C 0.214 176.554 176.300 0.065 0.000 0.905 104 R CA 0.033 56.130 56.100 -0.006 0.000 1.064 104 R CB 0.672 30.949 30.300 -0.039 0.000 1.046 104 R HN 0.252 nan 8.270 nan 0.000 0.508 105 V N 2.430 122.359 119.914 0.026 0.000 2.481 105 V HA 0.383 4.490 4.120 -0.023 0.000 0.286 105 V C -0.325 175.927 176.094 0.263 0.000 1.042 105 V CA -0.533 61.825 62.300 0.097 0.000 0.928 105 V CB 0.864 32.703 31.823 0.028 0.000 0.986 105 V HN 0.140 nan 8.190 nan 0.000 0.462 106 F N 1.059 121.081 119.950 0.120 0.000 2.715 106 F HA 0.813 5.326 4.527 -0.024 0.000 0.318 106 F C -0.422 175.457 175.800 0.130 0.000 1.141 106 F CA -0.959 57.096 58.000 0.092 0.000 0.950 106 F CB 1.506 40.534 39.000 0.047 0.000 1.374 106 F HN 0.266 nan 8.300 nan 0.000 0.477 107 T N 1.566 116.258 114.554 0.230 0.000 2.824 107 T HA 0.728 5.064 4.350 -0.023 0.000 0.280 107 T C -0.431 174.430 174.700 0.268 0.000 0.995 107 T CA -0.367 61.801 62.100 0.113 0.000 1.009 107 T CB 1.337 70.263 68.868 0.097 0.000 0.955 107 T HN 0.905 nan 8.240 nan 0.000 0.452 108 A N 3.592 126.522 122.820 0.184 0.000 2.260 108 A HA 0.488 4.794 4.320 -0.023 0.000 0.308 108 A C 0.509 178.201 177.584 0.180 0.000 1.254 108 A CA -1.030 51.177 52.037 0.283 0.000 0.874 108 A CB -0.096 19.084 19.000 0.300 0.000 1.153 108 A HN 0.835 nan 8.150 nan 0.000 0.527 109 N N 3.000 121.801 118.700 0.168 0.000 2.454 109 N HA 0.037 4.763 4.740 -0.023 0.000 0.285 109 N C -0.195 175.376 175.510 0.102 0.000 1.233 109 N CA 0.365 53.483 53.050 0.112 0.000 1.036 109 N CB -0.111 38.429 38.487 0.087 0.000 1.423 109 N HN 0.681 nan 8.380 nan 0.000 0.495 110 E N 0.521 120.782 120.200 0.102 0.000 2.385 110 E HA 0.276 4.613 4.350 -0.023 0.000 0.254 110 E C 0.037 176.685 176.600 0.081 0.000 1.228 110 E CA -0.706 55.754 56.400 0.099 0.000 0.956 110 E CB 0.644 30.411 29.700 0.112 0.000 1.116 110 E HN 0.472 nan 8.360 nan 0.000 0.507 111 S N 1.146 116.891 115.700 0.075 0.000 2.617 111 S HA 0.167 4.623 4.470 -0.023 0.000 0.259 111 S C -2.161 172.468 174.600 0.049 0.000 1.301 111 S CA -1.039 57.191 58.200 0.050 0.000 0.984 111 S CB 0.034 63.259 63.200 0.042 0.000 0.954 111 S HN 0.304 nan 8.310 nan 0.000 0.572 112 P HA 0.130 nan 4.420 nan 0.000 0.270 112 P C -1.709 175.528 177.300 -0.105 0.000 1.223 112 P CA -1.157 61.918 63.100 -0.041 0.000 0.785 112 P CB -0.010 31.657 31.700 -0.055 0.000 0.923 113 P HA -0.237 nan 4.420 nan 0.000 0.218 113 P C 0.768 177.802 177.300 -0.442 0.000 1.146 113 P CA 1.574 64.205 63.100 -0.782 0.000 0.813 113 P CB -0.125 30.744 31.700 -1.385 0.000 0.778 114 D N -1.649 118.600 120.400 -0.251 0.000 2.317 114 D HA -0.075 4.551 4.640 -0.023 0.000 0.211 114 D C 0.769 177.028 176.300 -0.069 0.000 0.966 114 D CA 0.518 54.433 54.000 -0.141 0.000 0.876 114 D CB -0.218 40.517 40.800 -0.107 0.000 0.927 114 D HN 0.168 nan 8.370 nan 0.000 0.519 115 Q N 0.700 120.471 119.800 -0.049 0.000 2.317 115 Q HA 0.261 4.587 4.340 -0.023 0.000 0.229 115 Q C -0.312 175.698 176.000 0.017 0.000 0.984 115 Q CA -0.157 55.641 55.803 -0.008 0.000 0.911 115 Q CB 1.439 30.180 28.738 0.004 0.000 1.217 115 Q HN 0.127 nan 8.270 nan 0.000 0.501 116 K N 1.676 122.084 120.400 0.013 0.000 2.425 116 K HA 0.386 4.692 4.320 -0.023 0.000 0.259 116 K C -0.662 175.934 176.600 -0.006 0.000 0.978 116 K CA -0.309 55.980 56.287 0.004 0.000 0.883 116 K CB 0.504 33.002 32.500 -0.003 0.000 1.110 116 K HN 0.500 nan 8.250 nan 0.000 0.436 117 I N 6.885 127.447 120.570 -0.013 0.000 2.452 117 I HA 0.147 4.303 4.170 -0.023 0.000 0.287 117 I C -1.925 174.146 176.117 -0.077 0.000 1.079 117 I CA -2.129 59.162 61.300 -0.015 0.000 1.387 117 I CB 0.830 38.841 38.000 0.019 0.000 1.404 117 I HN 0.443 nan 8.210 nan 0.000 0.522 118 P HA 0.050 nan 4.420 nan 0.000 0.271 118 P C -0.550 176.745 177.300 -0.008 0.000 1.233 118 P CA -0.217 62.864 63.100 -0.030 0.000 0.789 118 P CB 0.381 32.102 31.700 0.034 0.000 0.951 119 F N 1.888 121.864 119.950 0.043 0.000 2.529 119 F HA 0.228 4.741 4.527 -0.023 0.000 0.365 119 F C 1.454 177.257 175.800 0.004 0.000 1.102 119 F CA 1.340 59.327 58.000 -0.022 0.000 1.271 119 F CB 0.021 38.990 39.000 -0.051 0.000 1.120 119 F HN 0.403 nan 8.300 nan 0.000 0.579 120 H N 1.124 120.153 119.070 -0.069 0.000 3.037 120 H HA 0.307 4.849 4.556 -0.023 0.000 0.336 120 H C -1.540 173.616 175.328 -0.286 0.000 1.323 120 H CA -1.001 54.945 56.048 -0.171 0.000 1.159 120 H CB 0.737 30.415 29.762 -0.140 0.000 1.882 120 H HN 0.523 nan 8.280 nan 0.000 0.535 121 H N 0.817 119.720 119.070 -0.278 0.000 2.511 121 H HA 0.121 4.663 4.556 -0.023 0.000 0.346 121 H C -0.205 175.046 175.328 -0.128 0.000 1.128 121 H CA -0.293 55.523 56.048 -0.387 0.000 1.342 121 H CB 1.881 31.007 29.762 -1.060 0.000 1.470 121 H HN 0.619 nan 8.280 nan 0.000 0.546 122 E N 2.089 122.399 120.200 0.184 0.000 2.376 122 E HA 0.019 4.356 4.350 -0.023 0.000 0.266 122 E C 0.103 176.840 176.600 0.228 0.000 1.009 122 E CA -0.021 56.577 56.400 0.330 0.000 0.902 122 E CB 0.165 30.072 29.700 0.345 0.000 0.972 122 E HN 0.563 nan 8.360 nan 0.000 0.439 123 M N 2.862 122.602 119.600 0.234 0.000 2.253 123 M HA -0.350 4.117 4.480 -0.023 0.000 0.199 123 M C 0.921 177.311 176.300 0.150 0.000 0.342 123 M CA 0.640 56.052 55.300 0.186 0.000 0.417 123 M CB -1.330 31.406 32.600 0.227 0.000 1.338 123 M HN 0.608 nan 8.290 nan 0.000 0.920 124 A N -0.573 122.259 122.820 0.020 0.000 2.032 124 A HA -0.185 4.122 4.320 -0.023 0.000 0.221 124 A C 1.784 179.403 177.584 0.057 0.000 1.165 124 A CA 1.998 53.974 52.037 -0.101 0.000 0.645 124 A CB -0.157 18.640 19.000 -0.338 0.000 0.807 124 A HN 0.707 nan 8.150 nan 0.000 0.453 125 Q N -0.886 118.929 119.800 0.025 0.000 2.204 125 Q HA 0.327 4.653 4.340 -0.023 0.000 0.209 125 Q C -0.578 175.473 176.000 0.085 0.000 0.861 125 Q CA 0.051 55.863 55.803 0.015 0.000 0.971 125 Q CB 0.687 29.369 28.738 -0.093 0.000 1.095 125 Q HN 0.353 nan 8.270 nan 0.000 0.486 126 V N 0.298 120.306 119.914 0.156 0.000 2.472 126 V HA 0.264 4.371 4.120 -0.023 0.000 0.290 126 V C 1.231 177.457 176.094 0.219 0.000 1.037 126 V CA -0.618 61.778 62.300 0.159 0.000 0.908 126 V CB 1.822 33.737 31.823 0.154 0.000 0.985 126 V HN 0.211 nan 8.190 nan 0.000 0.454 127 R N 2.312 122.885 120.500 0.123 0.000 2.080 127 R HA -0.117 4.209 4.340 -0.023 0.000 0.236 127 R C 0.316 176.611 176.300 -0.008 0.000 1.137 127 R CA 1.640 57.787 56.100 0.079 0.000 0.943 127 R CB 0.223 30.543 30.300 0.034 0.000 0.846 127 R HN 0.764 nan 8.270 nan 0.000 0.431 128 E N 0.941 121.120 120.200 -0.035 0.000 2.206 128 E HA 0.129 4.465 4.350 -0.023 0.000 0.244 128 E C -1.041 175.499 176.600 -0.099 0.000 1.055 128 E CA -0.409 55.897 56.400 -0.157 0.000 0.970 128 E CB 0.349 29.998 29.700 -0.086 0.000 1.256 128 E HN 0.223 nan 8.360 nan 0.000 0.456 129 F N 0.006 119.971 119.950 0.026 0.000 2.380 129 F HA 0.653 5.167 4.527 -0.022 0.000 0.325 129 F C -2.141 173.691 175.800 0.054 0.000 1.136 129 F CA -3.664 54.368 58.000 0.054 0.000 1.171 129 F CB -0.315 38.739 39.000 0.090 0.000 1.230 129 F HN 0.031 nan 8.300 nan 0.000 0.554 130 P HA 0.094 nan 4.420 nan 0.000 0.268 130 P C 0.318 177.782 177.300 0.274 0.000 1.204 130 P CA 0.033 63.260 63.100 0.213 0.000 0.768 130 P CB 1.122 32.937 31.700 0.191 0.000 0.842 131 S N 2.372 118.176 115.700 0.173 0.000 2.406 131 S HA 0.044 4.500 4.470 -0.023 0.000 0.224 131 S C 0.495 175.175 174.600 0.133 0.000 1.030 131 S CA 0.669 59.026 58.200 0.261 0.000 0.958 131 S CB -0.183 63.133 63.200 0.193 0.000 0.811 131 S HN 0.380 nan 8.310 nan 0.000 0.489 132 K N -0.072 120.310 120.400 -0.030 0.000 2.443 132 K HA 0.721 5.028 4.320 -0.023 0.000 0.251 132 K C -1.683 174.815 176.600 -0.169 0.000 0.972 132 K CA -0.694 55.481 56.287 -0.185 0.000 0.833 132 K CB 2.289 34.496 32.500 -0.489 0.000 1.317 132 K HN 0.104 nan 8.250 nan 0.000 0.441 133 L N 1.850 122.899 121.223 -0.291 0.000 2.422 133 L HA 0.554 4.881 4.340 -0.023 0.000 0.264 133 L C -1.705 174.888 176.870 -0.461 0.000 0.984 133 L CA -0.769 53.882 54.840 -0.314 0.000 0.819 133 L CB 1.402 43.250 42.059 -0.352 0.000 1.330 133 L HN 0.513 nan 8.230 nan 0.000 0.410 134 F N 2.885 122.697 119.950 -0.230 0.000 2.520 134 F HA 0.597 5.110 4.527 -0.023 0.000 0.322 134 F C -0.634 175.081 175.800 -0.142 0.000 1.103 134 F CA -0.392 57.590 58.000 -0.031 0.000 0.926 134 F CB 1.817 40.955 39.000 0.230 0.000 1.154 134 F HN 0.082 nan 8.300 nan 0.000 0.453 135 F N 2.817 123.013 119.950 0.410 0.000 2.529 135 F HA 0.414 4.928 4.527 -0.021 0.000 0.320 135 F C -1.055 174.698 175.800 -0.077 0.000 1.118 135 F CA -1.455 56.622 58.000 0.128 0.000 0.915 135 F CB 1.663 40.788 39.000 0.209 0.000 1.161 135 F HN 0.311 nan 8.300 nan 0.000 0.445 136 Y N 3.164 123.152 120.300 -0.519 0.000 2.406 136 Y HA 0.493 5.031 4.550 -0.020 0.000 0.340 136 Y C -1.158 174.272 175.900 -0.783 0.000 0.975 136 Y CA -1.843 55.755 58.100 -0.836 0.000 1.056 136 Y CB 1.351 38.719 38.460 -1.820 0.000 1.210 136 Y HN 0.730 nan 8.280 nan 0.000 0.448 137 C N 7.385 125.929 119.300 -1.261 0.000 2.256 137 C HA 0.301 4.747 4.460 -0.023 0.000 0.333 137 C C 1.329 175.509 174.990 -1.350 0.000 1.183 137 C CA -0.010 58.261 59.018 -1.244 0.000 1.692 137 C CB -1.364 25.882 27.740 -0.823 0.000 2.274 137 C HN 1.144 nan 8.230 nan 0.000 0.509 138 E N 3.335 122.817 120.200 -1.197 0.000 2.190 138 E HA 0.183 4.519 4.350 -0.023 0.000 0.191 138 E C -0.080 176.295 176.600 -0.375 0.000 0.978 138 E CA 0.771 56.719 56.400 -0.753 0.000 0.839 138 E CB 0.310 29.778 29.700 -0.387 0.000 0.787 138 E HN 0.826 nan 8.360 nan 0.000 0.473 139 I N 2.603 122.954 120.570 -0.366 0.000 2.497 139 I HA 0.129 4.285 4.170 -0.023 0.000 0.284 139 I C -0.832 175.141 176.117 -0.241 0.000 1.060 139 I CA -0.824 60.340 61.300 -0.226 0.000 1.071 139 I CB 1.823 39.726 38.000 -0.161 0.000 1.216 139 I HN 0.045 nan 8.210 nan 0.000 0.442 140 E N 7.547 127.649 120.200 -0.164 0.000 2.392 140 E HA 0.252 4.588 4.350 -0.023 0.000 0.264 140 E C -2.440 174.107 176.600 -0.088 0.000 1.024 140 E CA -1.701 54.629 56.400 -0.117 0.000 0.903 140 E CB 0.053 29.734 29.700 -0.032 0.000 0.963 140 E HN 0.228 nan 8.360 nan 0.000 0.432 141 P HA -0.082 nan 4.420 nan 0.000 0.269 141 P C 0.039 177.360 177.300 0.034 0.000 1.209 141 P CA -0.043 63.037 63.100 -0.034 0.000 0.776 141 P CB 1.231 32.891 31.700 -0.066 0.000 0.876 142 K N 1.278 121.722 120.400 0.074 0.000 2.057 142 K HA -0.096 4.210 4.320 -0.023 0.000 0.207 142 K C 0.187 176.825 176.600 0.063 0.000 1.049 142 K CA 1.112 57.434 56.287 0.059 0.000 0.931 142 K CB -0.026 32.511 32.500 0.063 0.000 0.714 142 K HN 0.550 nan 8.250 nan 0.000 0.440 143 C N -0.798 118.560 119.300 0.098 0.000 3.006 143 C HA 0.549 4.995 4.460 -0.023 0.000 0.359 143 C C 0.484 175.550 174.990 0.125 0.000 1.103 143 C CA -0.014 59.055 59.018 0.085 0.000 1.286 143 C CB 0.678 28.454 27.740 0.061 0.000 1.694 143 C HN 0.940 nan 8.230 nan 0.000 0.511 144 G N 3.214 112.068 108.800 0.090 0.000 2.574 144 G HA2 0.264 4.211 3.960 -0.023 0.000 0.286 144 G HA3 0.264 4.211 3.960 -0.023 0.000 0.286 144 G C 1.194 176.163 174.900 0.115 0.000 1.212 144 G CA 1.234 46.393 45.100 0.099 0.000 0.979 144 G HN 2.831 nan 8.290 nan 0.000 0.557 145 G N -0.791 108.105 108.800 0.161 0.000 2.225 145 G HA2 -0.065 3.882 3.960 -0.023 0.000 0.267 145 G HA3 -0.065 3.882 3.960 -0.023 0.000 0.267 145 G C 0.269 175.201 174.900 0.054 0.000 1.024 145 G CA 1.825 46.959 45.100 0.056 0.000 0.784 145 G HN 1.251 nan 8.290 nan 0.000 0.507 146 E N -0.224 120.000 120.200 0.041 0.000 2.397 146 E HA 0.535 4.872 4.350 -0.023 0.000 0.254 146 E C 0.567 177.143 176.600 -0.041 0.000 1.231 146 E CA 0.438 56.811 56.400 -0.046 0.000 0.954 146 E CB 0.418 30.033 29.700 -0.143 0.000 1.024 146 E HN 0.083 nan 8.360 nan 0.000 0.481 147 T N 2.899 117.347 114.554 -0.177 0.000 3.154 147 T HA 0.321 4.657 4.350 -0.023 0.000 0.381 147 T C -2.509 172.113 174.700 -0.130 0.000 1.368 147 T CA -1.502 60.540 62.100 -0.097 0.000 1.155 147 T CB 0.669 69.534 68.868 -0.005 0.000 1.120 147 T HN 0.192 nan 8.240 nan 0.000 0.570 148 P HA 0.309 nan 4.420 nan 0.000 0.268 148 P C -0.376 177.052 177.300 0.213 0.000 1.204 148 P CA -0.379 62.742 63.100 0.035 0.000 0.768 148 P CB 0.374 32.098 31.700 0.040 0.000 0.842 149 I N -0.167 120.555 120.570 0.254 0.000 2.730 149 I HA 0.821 4.978 4.170 -0.023 0.000 0.298 149 I C -1.145 175.224 176.117 0.419 0.000 1.089 149 I CA -1.261 60.245 61.300 0.344 0.000 1.041 149 I CB 2.504 40.613 38.000 0.182 0.000 1.235 149 I HN 0.121 nan 8.210 nan 0.000 0.423 150 V N 5.612 125.708 119.914 0.305 0.000 3.049 150 V HA 0.490 4.596 4.120 -0.023 0.000 0.309 150 V C -0.861 175.111 176.094 -0.203 0.000 1.148 150 V CA -0.740 61.586 62.300 0.043 0.000 0.990 150 V CB 2.624 34.231 31.823 -0.361 0.000 1.039 150 V HN 0.726 nan 8.190 nan 0.000 0.430 151 L N 4.189 125.044 121.223 -0.614 0.000 2.369 151 L HA 0.278 4.604 4.340 -0.023 0.000 0.279 151 L C 1.736 178.362 176.870 -0.407 0.000 1.108 151 L CA 0.456 54.901 54.840 -0.659 0.000 0.852 151 L CB 1.423 42.825 42.059 -1.094 0.000 1.169 151 L HN 0.888 nan 8.230 nan 0.000 0.452 152 S N 2.587 118.207 115.700 -0.134 0.000 2.370 152 S HA -0.216 4.241 4.470 -0.023 0.000 0.226 152 S C 2.016 176.669 174.600 0.089 0.000 1.033 152 S CA 1.638 59.876 58.200 0.064 0.000 1.011 152 S CB -0.164 63.242 63.200 0.344 0.000 0.852 152 S HN 0.856 nan 8.310 nan 0.000 0.457 153 H N -0.002 119.079 119.070 0.018 0.000 2.457 153 H HA 0.056 4.598 4.556 -0.023 0.000 0.294 153 H C 2.009 177.361 175.328 0.040 0.000 1.064 153 H CA 1.453 57.540 56.048 0.066 0.000 1.330 153 H CB -0.752 29.003 29.762 -0.012 0.000 1.395 153 H HN 0.368 nan 8.280 nan 0.000 0.541 154 V N 1.385 120.807 119.914 -0.819 0.000 2.379 154 V HA -0.194 3.912 4.120 -0.023 0.000 0.245 154 V C 3.061 178.962 176.094 -0.321 0.000 1.044 154 V CA 1.255 63.189 62.300 -0.611 0.000 1.036 154 V CB -0.480 30.890 31.823 -0.754 0.000 0.664 154 V HN 0.251 nan 8.190 nan 0.000 0.453 155 V N -0.484 119.239 119.914 -0.317 0.000 2.343 155 V HA -0.315 3.791 4.120 -0.023 0.000 0.247 155 V C 2.248 178.102 176.094 -0.400 0.000 1.051 155 V CA 2.563 64.625 62.300 -0.397 0.000 1.036 155 V CB -0.890 30.647 31.823 -0.477 0.000 0.654 155 V HN 0.677 nan 8.190 nan 0.000 0.451 156 Y N 1.397 121.591 120.300 -0.176 0.000 2.145 156 Y HA -0.234 4.303 4.550 -0.022 0.000 0.286 156 Y C 2.528 178.431 175.900 0.005 0.000 1.145 156 Y CA 2.134 60.275 58.100 0.069 0.000 1.148 156 Y CB -0.271 38.372 38.460 0.304 0.000 0.981 156 Y HN 0.345 nan 8.280 nan 0.000 0.507 157 E N -0.173 119.960 120.200 -0.111 0.000 2.110 157 E HA -0.199 4.137 4.350 -0.023 0.000 0.193 157 E C 2.296 178.764 176.600 -0.221 0.000 0.988 157 E CA 1.120 57.417 56.400 -0.172 0.000 0.804 157 E CB -0.128 29.584 29.700 0.021 0.000 0.745 157 E HN 0.524 nan 8.360 nan 0.000 0.458 158 R N -0.144 120.222 120.500 -0.223 0.000 2.090 158 R HA 0.005 4.331 4.340 -0.023 0.000 0.228 158 R C 2.336 178.495 176.300 -0.234 0.000 1.110 158 R CA 0.800 56.776 56.100 -0.206 0.000 0.973 158 R CB -0.060 30.120 30.300 -0.199 0.000 0.869 158 R HN 0.160 nan 8.270 nan 0.000 0.440 159 M N 0.878 120.285 119.600 -0.320 0.000 2.086 159 M HA -0.153 4.314 4.480 -0.023 0.000 0.261 159 M C 2.176 178.408 176.300 -0.114 0.000 1.067 159 M CA 1.586 56.744 55.300 -0.237 0.000 1.116 159 M CB -0.709 31.593 32.600 -0.498 0.000 1.348 159 M HN 0.008 nan 8.290 nan 0.000 0.407 160 K N 0.079 120.328 120.400 -0.252 0.000 2.147 160 K HA -0.221 4.086 4.320 -0.023 0.000 0.205 160 K C 1.569 178.099 176.600 -0.117 0.000 1.049 160 K CA 1.929 58.100 56.287 -0.194 0.000 0.936 160 K CB -0.064 32.187 32.500 -0.414 0.000 0.722 160 K HN 0.193 nan 8.250 nan 0.000 0.446 161 D N 0.230 120.541 120.400 -0.148 0.000 2.149 161 D HA -0.122 4.505 4.640 -0.023 0.000 0.201 161 D C 1.857 178.071 176.300 -0.144 0.000 0.972 161 D CA 1.144 55.074 54.000 -0.116 0.000 0.835 161 D CB 0.207 40.941 40.800 -0.110 0.000 0.966 161 D HN 0.163 nan 8.370 nan 0.000 0.476 162 K N -1.394 118.877 120.400 -0.215 0.000 2.166 162 K HA -0.003 4.303 4.320 -0.023 0.000 0.201 162 K C 0.107 176.339 176.600 -0.614 0.000 1.052 162 K CA 0.621 56.660 56.287 -0.414 0.000 0.969 162 K CB 0.296 32.503 32.500 -0.490 0.000 0.761 162 K HN 0.209 nan 8.250 nan 0.000 0.459 163 H N 0.217 119.296 119.070 0.015 0.000 2.379 163 H HA 0.157 4.699 4.556 -0.023 0.000 0.229 163 H C -2.176 173.238 175.328 0.142 0.000 1.423 163 H CA -1.787 54.315 56.048 0.091 0.000 1.375 163 H CB 1.365 31.204 29.762 0.128 0.000 1.592 163 H HN 0.184 nan 8.280 nan 0.000 0.507 164 P HA -0.190 nan 4.420 nan 0.000 0.216 164 P C 1.178 178.568 177.300 0.151 0.000 1.153 164 P CA 1.259 64.427 63.100 0.112 0.000 0.858 164 P CB 0.700 32.434 31.700 0.057 0.000 0.789 165 E N -1.004 119.298 120.200 0.170 0.000 2.051 165 E HA -0.177 4.159 4.350 -0.023 0.000 0.192 165 E C 2.065 178.794 176.600 0.216 0.000 0.991 165 E CA 0.860 57.355 56.400 0.159 0.000 0.799 165 E CB -0.669 29.117 29.700 0.144 0.000 0.748 165 E HN 0.193 nan 8.360 nan 0.000 0.449 166 F N 1.755 121.800 119.950 0.158 0.000 2.095 166 F HA -0.228 4.285 4.527 -0.023 0.000 0.298 166 F C 2.164 178.116 175.800 0.253 0.000 1.104 166 F CA 1.150 59.279 58.000 0.214 0.000 1.232 166 F CB -0.411 38.697 39.000 0.181 0.000 0.987 166 F HN -0.224 nan 8.300 nan 0.000 0.475 167 V N 0.635 120.637 119.914 0.146 0.000 2.343 167 V HA -0.344 3.762 4.120 -0.023 0.000 0.247 167 V C 2.477 178.596 176.094 0.042 0.000 1.051 167 V CA 2.269 64.613 62.300 0.074 0.000 1.036 167 V CB -0.937 31.004 31.823 0.197 0.000 0.654 167 V HN 0.498 nan 8.190 nan 0.000 0.451 168 Q N 0.024 119.867 119.800 0.071 0.000 2.096 168 Q HA -0.271 4.055 4.340 -0.023 0.000 0.204 168 Q C 2.473 178.483 176.000 0.017 0.000 0.982 168 Q CA 2.028 57.862 55.803 0.052 0.000 0.850 168 Q CB -0.123 28.649 28.738 0.055 0.000 0.901 168 Q HN 0.566 nan 8.270 nan 0.000 0.422 169 R N -0.157 120.345 120.500 0.004 0.000 2.115 169 R HA -0.057 4.269 4.340 -0.023 0.000 0.226 169 R C 2.282 178.610 176.300 0.046 0.000 1.100 169 R CA 0.735 56.825 56.100 -0.017 0.000 0.980 169 R CB -0.085 30.112 30.300 -0.171 0.000 0.875 169 R HN 0.320 nan 8.270 nan 0.000 0.445 170 L N 0.712 121.940 121.223 0.008 0.000 2.046 170 L HA -0.167 4.159 4.340 -0.023 0.000 0.208 170 L C 2.196 179.056 176.870 -0.016 0.000 1.077 170 L CA 1.430 56.262 54.840 -0.014 0.000 0.747 170 L CB -0.341 41.554 42.059 -0.272 0.000 0.896 170 L HN 0.281 nan 8.230 nan 0.000 0.432 171 E N -0.381 119.810 120.200 -0.015 0.000 2.204 171 E HA -0.245 4.091 4.350 -0.023 0.000 0.194 171 E C 1.886 178.457 176.600 -0.048 0.000 0.989 171 E CA 0.932 57.323 56.400 -0.015 0.000 0.824 171 E CB 0.055 29.765 29.700 0.017 0.000 0.756 171 E HN 0.546 nan 8.360 nan 0.000 0.477 172 E N 0.170 120.325 120.200 -0.076 0.000 2.033 172 E HA -0.136 4.200 4.350 -0.023 0.000 0.189 172 E C 1.397 177.795 176.600 -0.336 0.000 0.979 172 E CA 0.877 57.144 56.400 -0.221 0.000 0.802 172 E CB 0.143 29.670 29.700 -0.287 0.000 0.763 172 E HN 0.319 nan 8.360 nan 0.000 0.449 173 H N -1.065 117.986 119.070 -0.031 0.000 2.654 173 H HA 0.294 4.837 4.556 -0.023 0.000 0.264 173 H C 0.834 176.182 175.328 0.033 0.000 0.954 173 H CA 0.296 56.341 56.048 -0.004 0.000 1.199 173 H CB 1.101 30.847 29.762 -0.026 0.000 1.446 173 H HN 0.370 nan 8.280 nan 0.000 0.516 174 G N 0.588 109.463 108.800 0.126 0.000 2.601 174 G HA2 -0.278 3.668 3.960 -0.023 0.000 0.252 174 G HA3 -0.278 3.668 3.960 -0.023 0.000 0.252 174 G C -0.567 174.356 174.900 0.038 0.000 1.294 174 G CA -0.033 45.095 45.100 0.046 0.000 0.912 174 G HN 0.218 nan 8.290 nan 0.000 0.574 175 L N -1.087 120.097 121.223 -0.066 0.000 2.309 175 L HA 0.852 5.178 4.340 -0.023 0.000 0.261 175 L C -0.556 176.182 176.870 -0.220 0.000 1.021 175 L CA -1.131 53.576 54.840 -0.222 0.000 0.823 175 L CB 1.925 43.717 42.059 -0.445 0.000 1.366 175 L HN 0.642 nan 8.230 nan 0.000 0.423 176 L N 0.852 121.877 121.223 -0.329 0.000 2.385 176 L HA 0.538 4.864 4.340 -0.023 0.000 0.273 176 L C -1.489 175.189 176.870 -0.321 0.000 0.990 176 L CA -0.187 54.544 54.840 -0.183 0.000 0.821 176 L CB 1.645 43.672 42.059 -0.052 0.000 1.279 176 L HN 0.233 nan 8.230 nan 0.000 0.412 177 Y N 3.664 124.016 120.300 0.087 0.000 2.352 177 Y HA 0.708 5.245 4.550 -0.022 0.000 0.339 177 Y C -0.226 175.779 175.900 0.174 0.000 0.992 177 Y CA -0.775 57.417 58.100 0.153 0.000 1.100 177 Y CB 2.043 40.637 38.460 0.223 0.000 1.192 177 Y HN 0.260 nan 8.280 nan 0.000 0.458 178 V N 4.540 124.664 119.914 0.351 0.000 2.604 178 V HA 0.635 4.741 4.120 -0.023 0.000 0.305 178 V C -0.466 175.782 176.094 0.256 0.000 1.043 178 V CA -1.146 61.298 62.300 0.240 0.000 0.888 178 V CB 2.054 33.969 31.823 0.153 0.000 0.995 178 V HN 0.704 nan 8.190 nan 0.000 0.429 179 R N 2.436 123.023 120.500 0.146 0.000 2.533 179 R HA 0.623 4.950 4.340 -0.023 0.000 0.288 179 R C -1.753 174.578 176.300 0.052 0.000 1.039 179 R CA -0.614 55.528 56.100 0.071 0.000 0.909 179 R CB 2.590 32.869 30.300 -0.034 0.000 1.195 179 R HN 0.519 nan 8.270 nan 0.000 0.438 180 V N 5.755 125.699 119.914 0.050 0.000 2.333 180 V HA 0.345 4.451 4.120 -0.023 0.000 0.274 180 V C 0.079 176.211 176.094 0.064 0.000 1.028 180 V CA -0.535 61.800 62.300 0.058 0.000 0.851 180 V CB 1.121 32.981 31.823 0.061 0.000 1.000 180 V HN 0.535 nan 8.190 nan 0.000 0.456 181 L N 4.202 125.486 121.223 0.102 0.000 2.343 181 L HA 0.719 5.045 4.340 -0.023 0.000 0.275 181 L C 1.064 178.068 176.870 0.223 0.000 1.056 181 L CA -0.165 54.762 54.840 0.145 0.000 0.804 181 L CB 1.261 43.446 42.059 0.210 0.000 1.203 181 L HN 0.693 nan 8.230 nan 0.000 0.440 182 G N 0.056 108.962 108.800 0.176 0.000 2.557 182 G HA2 0.161 4.108 3.960 -0.023 0.000 0.292 182 G HA3 0.161 4.108 3.960 -0.023 0.000 0.292 182 G C 0.398 175.434 174.900 0.227 0.000 1.237 182 G CA -0.287 44.921 45.100 0.180 0.000 0.978 182 G HN 0.792 nan 8.290 nan 0.000 0.498 183 E N -1.064 119.224 120.200 0.146 0.000 2.112 183 E HA -0.037 4.299 4.350 -0.023 0.000 0.190 183 E C -0.055 176.359 176.600 -0.311 0.000 0.979 183 E CA 0.527 56.847 56.400 -0.133 0.000 0.814 183 E CB 0.165 29.882 29.700 0.028 0.000 0.762 183 E HN 0.474 nan 8.360 nan 0.000 0.460 184 D N 0.479 120.799 120.400 -0.133 0.000 2.494 184 D HA 0.160 4.786 4.640 -0.023 0.000 0.259 184 D C -0.756 175.494 176.300 -0.084 0.000 1.109 184 D CA -0.444 53.479 54.000 -0.130 0.000 1.040 184 D CB 0.916 41.664 40.800 -0.087 0.000 1.175 184 D HN 0.012 nan 8.370 nan 0.000 0.584 185 D N 0.915 121.269 120.400 -0.077 0.000 2.280 185 D HA 0.112 4.739 4.640 -0.023 0.000 0.243 185 D C -0.447 175.829 176.300 -0.040 0.000 1.129 185 D CA -0.100 53.865 54.000 -0.058 0.000 0.848 185 D CB 1.288 42.052 40.800 -0.061 0.000 1.107 185 D HN 0.147 nan 8.370 nan 0.000 0.471 186 D N 2.850 123.231 120.400 -0.033 0.000 2.313 186 D HA 0.149 4.776 4.640 -0.023 0.000 0.239 186 D C -1.702 174.583 176.300 -0.025 0.000 1.142 186 D CA -2.023 51.963 54.000 -0.023 0.000 0.847 186 D CB 1.932 42.722 40.800 -0.017 0.000 1.082 186 D HN -0.006 nan 8.370 nan 0.000 0.480 187 P HA -0.048 nan 4.420 nan 0.000 0.217 187 P C 0.488 177.779 177.300 -0.015 0.000 1.151 187 P CA 0.622 63.711 63.100 -0.018 0.000 0.828 187 P CB 0.136 31.828 31.700 -0.015 0.000 0.788 188 S N -1.445 114.247 115.700 -0.014 0.000 3.149 188 S HA 0.427 4.884 4.470 -0.023 0.000 0.228 188 S C 0.215 174.808 174.600 -0.012 0.000 1.393 188 S CA -0.404 57.789 58.200 -0.011 0.000 1.224 188 S CB -0.948 62.247 63.200 -0.009 0.000 1.112 188 S HN -0.020 nan 8.310 nan 0.000 0.502 189 S N 1.788 117.478 115.700 -0.017 0.000 2.566 189 S HA 0.510 4.966 4.470 -0.023 0.000 0.273 189 S C -2.210 172.370 174.600 -0.033 0.000 1.157 189 S CA -1.152 57.035 58.200 -0.021 0.000 0.938 189 S CB 1.618 64.802 63.200 -0.026 0.000 1.087 189 S HN 0.199 nan 8.310 nan 0.000 0.474 190 P HA 0.048 nan 4.420 nan 0.000 0.222 190 P C 0.871 178.105 177.300 -0.110 0.000 1.147 190 P CA 0.929 64.004 63.100 -0.041 0.000 0.790 190 P CB -0.221 31.479 31.700 -0.001 0.000 0.780 191 I N -5.969 114.519 120.570 -0.137 0.000 3.817 191 I HA 0.479 4.635 4.170 -0.023 0.000 0.325 191 I C 1.454 177.483 176.117 -0.147 0.000 1.550 191 I CA -0.354 60.813 61.300 -0.221 0.000 1.100 191 I CB -0.156 37.635 38.000 -0.348 0.000 1.216 191 I HN -0.311 nan 8.210 nan 0.000 0.481 192 G N 1.583 110.327 108.800 -0.093 0.000 2.564 192 G HA2 -0.177 3.769 3.960 -0.023 0.000 0.216 192 G HA3 -0.177 3.769 3.960 -0.023 0.000 0.216 192 G C 0.903 175.765 174.900 -0.064 0.000 1.124 192 G CA -0.095 44.967 45.100 -0.063 0.000 0.764 192 G HN 0.447 nan 8.290 nan 0.000 0.550 193 R N 0.919 121.366 120.500 -0.088 0.000 2.449 193 R HA 0.279 4.606 4.340 -0.023 0.000 0.296 193 R C 0.858 177.113 176.300 -0.075 0.000 1.047 193 R CA 0.190 56.236 56.100 -0.089 0.000 1.018 193 R CB 0.188 30.419 30.300 -0.115 0.000 0.962 193 R HN 0.128 nan 8.270 nan 0.000 0.428 194 G N 3.410 112.170 108.800 -0.066 0.000 2.580 194 G HA2 -0.036 3.911 3.960 -0.023 0.000 0.278 194 G HA3 -0.036 3.911 3.960 -0.023 0.000 0.278 194 G C 0.934 175.840 174.900 0.010 0.000 1.212 194 G CA -0.562 44.518 45.100 -0.032 0.000 0.939 194 G HN 0.984 nan 8.290 nan 0.000 0.513 195 W N -0.087 121.272 121.300 0.098 0.000 2.425 195 W HA 0.009 4.655 4.660 -0.023 0.000 0.277 195 W C 1.330 178.014 176.519 0.275 0.000 1.231 195 W CA 0.555 58.038 57.345 0.230 0.000 1.248 195 W CB -0.273 29.459 29.460 0.455 0.000 1.117 195 W HN 0.414 nan 8.180 nan 0.000 0.568 196 K N 1.130 121.321 120.400 -0.347 0.000 2.002 196 K HA -0.113 4.194 4.320 -0.023 0.000 0.209 196 K C 2.299 178.877 176.600 -0.037 0.000 1.048 196 K CA 2.021 58.108 56.287 -0.333 0.000 0.930 196 K CB -0.503 31.674 32.500 -0.538 0.000 0.714 196 K HN 0.044 nan 8.250 nan 0.000 0.438 197 S N 0.450 116.097 115.700 -0.089 0.000 2.387 197 S HA -0.068 4.389 4.470 -0.023 0.000 0.226 197 S C 2.039 176.592 174.600 -0.079 0.000 1.026 197 S CA 1.326 59.488 58.200 -0.063 0.000 0.972 197 S CB -0.186 62.964 63.200 -0.082 0.000 0.814 197 S HN 0.332 nan 8.310 nan 0.000 0.477 198 T N 1.507 115.968 114.554 -0.155 0.000 2.746 198 T HA -0.014 4.322 4.350 -0.023 0.000 0.267 198 T C 0.787 175.228 174.700 -0.432 0.000 1.039 198 T CA 1.170 63.042 62.100 -0.381 0.000 1.142 198 T CB -0.298 68.175 68.868 -0.659 0.000 0.866 198 T HN 0.388 nan 8.240 nan 0.000 0.444 199 F N 0.467 120.498 119.950 0.135 0.000 2.641 199 F HA 0.481 4.994 4.527 -0.023 0.000 0.302 199 F C 0.640 176.519 175.800 0.131 0.000 1.098 199 F CA -0.792 57.293 58.000 0.142 0.000 1.318 199 F CB -0.680 38.453 39.000 0.222 0.000 1.035 199 F HN -0.082 nan 8.300 nan 0.000 0.551 200 L N 0.988 122.327 121.223 0.193 0.000 3.742 200 L HA -0.298 4.029 4.340 -0.023 0.000 0.431 200 L C -0.591 176.393 176.870 0.191 0.000 1.220 200 L CA 0.600 55.525 54.840 0.140 0.000 0.863 200 L CB -2.466 39.651 42.059 0.097 0.000 1.751 200 L HN 0.311 nan 8.230 nan 0.000 0.922 201 T N -3.050 111.658 114.554 0.257 0.000 2.830 201 T HA 0.352 4.688 4.350 -0.023 0.000 0.322 201 T C 0.392 175.292 174.700 0.334 0.000 1.501 201 T CA -0.216 62.062 62.100 0.297 0.000 1.036 201 T CB 1.302 70.336 68.868 0.277 0.000 1.379 201 T HN 0.335 nan 8.240 nan 0.000 0.493 202 H N -0.577 118.588 119.070 0.159 0.000 2.705 202 H HA 0.265 4.807 4.556 -0.023 0.000 0.269 202 H C -0.211 175.328 175.328 0.352 0.000 0.998 202 H CA -0.167 55.947 56.048 0.109 0.000 1.193 202 H CB 0.315 30.076 29.762 -0.001 0.000 1.485 202 H HN 0.486 nan 8.280 nan 0.000 0.521 203 D N 1.922 122.231 120.400 -0.152 0.000 2.316 203 D HA 0.100 4.726 4.640 -0.023 0.000 0.245 203 D C 0.962 177.280 176.300 0.030 0.000 1.171 203 D CA -0.344 53.561 54.000 -0.158 0.000 0.856 203 D CB 1.321 41.977 40.800 -0.241 0.000 1.090 203 D HN 0.033 nan 8.370 nan 0.000 0.476 204 K N 2.719 123.018 120.400 -0.168 0.000 2.063 204 K HA -0.158 4.148 4.320 -0.023 0.000 0.208 204 K C 1.387 178.003 176.600 0.026 0.000 1.048 204 K CA 0.897 56.951 56.287 -0.389 0.000 0.928 204 K CB 0.027 31.869 32.500 -1.097 0.000 0.713 204 K HN 0.483 nan 8.250 nan 0.000 0.442 205 N N 1.243 119.919 118.700 -0.039 0.000 2.058 205 N HA -0.170 4.556 4.740 -0.023 0.000 0.191 205 N C 1.882 177.401 175.510 0.015 0.000 1.037 205 N CA 0.958 54.012 53.050 0.007 0.000 0.848 205 N CB -0.342 38.129 38.487 -0.026 0.000 1.021 205 N HN 0.052 nan 8.380 nan 0.000 0.422 206 L N 1.525 122.757 121.223 0.014 0.000 2.012 206 L HA -0.096 4.231 4.340 -0.023 0.000 0.210 206 L C 2.252 179.132 176.870 0.016 0.000 1.073 206 L CA 1.691 56.545 54.840 0.024 0.000 0.748 206 L CB -1.017 41.069 42.059 0.045 0.000 0.891 206 L HN 0.132 nan 8.230 nan 0.000 0.431 207 A N 0.081 122.937 122.820 0.060 0.000 1.873 207 A HA -0.291 4.015 4.320 -0.023 0.000 0.218 207 A C 2.118 179.437 177.584 -0.442 0.000 1.193 207 A CA 2.030 54.024 52.037 -0.072 0.000 0.629 207 A CB -0.974 18.131 19.000 0.175 0.000 0.826 207 A HN 0.738 nan 8.150 nan 0.000 0.447 208 E N -0.848 119.189 120.200 -0.272 0.000 2.409 208 E HA -0.224 4.112 4.350 -0.023 0.000 0.198 208 E C 1.814 178.264 176.600 -0.250 0.000 1.024 208 E CA 1.266 57.438 56.400 -0.380 0.000 0.861 208 E CB -0.165 29.392 29.700 -0.240 0.000 0.788 208 E HN 0.643 nan 8.360 nan 0.000 0.521 209 Q N 1.464 121.170 119.800 -0.156 0.000 2.165 209 Q HA 0.039 4.365 4.340 -0.023 0.000 0.197 209 Q C 1.991 177.939 176.000 -0.087 0.000 0.952 209 Q CA 1.183 56.931 55.803 -0.092 0.000 0.848 209 Q CB 0.156 28.869 28.738 -0.041 0.000 0.931 209 Q HN 0.226 nan 8.270 nan 0.000 0.470 210 R N -0.338 120.106 120.500 -0.094 0.000 2.148 210 R HA 0.049 4.376 4.340 -0.023 0.000 0.227 210 R C 2.111 178.414 176.300 0.005 0.000 1.103 210 R CA 0.930 57.028 56.100 -0.003 0.000 0.983 210 R CB -0.262 30.105 30.300 0.111 0.000 0.874 210 R HN 0.298 nan 8.270 nan 0.000 0.451 211 A N 0.739 123.426 122.820 -0.221 0.000 1.897 211 A HA -0.071 4.236 4.320 -0.023 0.000 0.215 211 A C 2.299 179.861 177.584 -0.037 0.000 1.181 211 A CA 1.018 52.995 52.037 -0.102 0.000 0.620 211 A CB -0.350 18.378 19.000 -0.452 0.000 0.821 211 A HN 0.087 nan 8.150 nan 0.000 0.443 212 V N 0.902 120.761 119.914 -0.091 0.000 2.407 212 V HA -0.242 3.864 4.120 -0.023 0.000 0.248 212 V C 2.032 178.121 176.094 -0.009 0.000 1.055 212 V CA 2.218 64.489 62.300 -0.049 0.000 1.049 212 V CB -0.824 30.962 31.823 -0.061 0.000 0.662 212 V HN 0.493 nan 8.190 nan 0.000 0.455 213 D N 0.354 120.754 120.400 0.000 0.000 2.144 213 D HA -0.092 4.534 4.640 -0.023 0.000 0.199 213 D C 1.810 178.132 176.300 0.035 0.000 0.984 213 D CA 1.104 55.115 54.000 0.018 0.000 0.834 213 D CB -0.187 40.627 40.800 0.024 0.000 0.955 213 D HN 0.366 nan 8.370 nan 0.000 0.465 214 L N 0.065 121.323 121.223 0.058 0.000 2.675 214 L HA 0.160 4.486 4.340 -0.023 0.000 0.239 214 L C 0.925 177.834 176.870 0.065 0.000 1.151 214 L CA 0.032 54.916 54.840 0.073 0.000 0.905 214 L CB -0.491 41.639 42.059 0.118 0.000 1.057 214 L HN 0.034 nan 8.230 nan 0.000 0.435 215 G N 1.220 110.048 108.800 0.047 0.000 2.351 215 G HA2 -0.310 3.636 3.960 -0.023 0.000 0.297 215 G HA3 -0.310 3.636 3.960 -0.023 0.000 0.297 215 G C -0.408 174.525 174.900 0.054 0.000 1.054 215 G CA 0.325 45.452 45.100 0.045 0.000 1.123 215 G HN 0.331 nan 8.290 nan 0.000 0.512 216 M N -0.677 118.946 119.600 0.038 0.000 2.433 216 M HA 0.596 5.062 4.480 -0.023 0.000 0.290 216 M C -0.555 175.733 176.300 -0.020 0.000 1.173 216 M CA -0.906 54.417 55.300 0.038 0.000 0.905 216 M CB 1.587 34.236 32.600 0.083 0.000 1.692 216 M HN 0.133 nan 8.290 nan 0.000 0.462 217 K N 3.839 124.223 120.400 -0.026 0.000 2.240 217 K HA 0.580 4.886 4.320 -0.023 0.000 0.271 217 K C -1.890 174.630 176.600 -0.133 0.000 1.018 217 K CA -0.480 55.763 56.287 -0.073 0.000 0.874 217 K CB 1.113 33.588 32.500 -0.041 0.000 1.098 217 K HN 0.784 nan 8.250 nan 0.000 0.458 218 L N 3.820 124.896 121.223 -0.244 0.000 2.313 218 L HA 0.395 4.721 4.340 -0.023 0.000 0.283 218 L C -0.928 175.654 176.870 -0.479 0.000 1.013 218 L CA -0.358 54.234 54.840 -0.413 0.000 0.816 218 L CB 1.421 43.085 42.059 -0.659 0.000 1.236 218 L HN 0.730 nan 8.230 nan 0.000 0.419 219 E N 4.429 124.367 120.200 -0.437 0.000 2.191 219 E HA 0.199 4.535 4.350 -0.023 0.000 0.263 219 E C -1.692 174.704 176.600 -0.341 0.000 0.881 219 E CA -0.744 55.459 56.400 -0.328 0.000 0.757 219 E CB 0.902 30.517 29.700 -0.140 0.000 1.147 219 E HN 0.532 nan 8.360 nan 0.000 0.414 220 W N 4.629 125.852 121.300 -0.129 0.000 2.529 220 W HA 0.084 4.730 4.660 -0.023 0.000 0.319 220 W C 0.970 177.447 176.519 -0.070 0.000 1.362 220 W CA -0.557 56.701 57.345 -0.146 0.000 1.348 220 W CB 0.597 29.951 29.460 -0.177 0.000 1.403 220 W HN 0.387 nan 8.180 nan 0.000 0.519 221 T N -1.159 113.513 114.554 0.197 0.000 2.802 221 T HA -0.037 4.299 4.350 -0.023 0.000 0.305 221 T C 0.989 175.776 174.700 0.145 0.000 1.053 221 T CA -0.342 61.843 62.100 0.141 0.000 1.058 221 T CB 1.288 70.232 68.868 0.128 0.000 0.988 221 T HN 0.631 nan 8.240 nan 0.000 0.539 222 E N 0.260 120.520 120.200 0.101 0.000 2.274 222 E HA -0.134 4.203 4.350 -0.023 0.000 0.194 222 E C 0.993 177.642 176.600 0.083 0.000 0.996 222 E CA 0.920 57.368 56.400 0.080 0.000 0.840 222 E CB -0.063 29.672 29.700 0.059 0.000 0.772 222 E HN 0.832 nan 8.360 nan 0.000 0.491 223 D N -1.230 119.230 120.400 0.099 0.000 2.325 223 D HA 0.054 4.680 4.640 -0.023 0.000 0.234 223 D C 1.123 177.502 176.300 0.133 0.000 1.122 223 D CA 0.674 54.733 54.000 0.098 0.000 0.850 223 D CB 0.257 41.111 40.800 0.090 0.000 0.921 223 D HN 0.265 nan 8.370 nan 0.000 0.513 224 G N -1.177 107.721 108.800 0.164 0.000 2.175 224 G HA2 -0.188 3.759 3.960 -0.023 0.000 0.244 224 G HA3 -0.188 3.759 3.960 -0.023 0.000 0.244 224 G C 0.687 175.841 174.900 0.423 0.000 0.982 224 G CA 0.104 45.342 45.100 0.230 0.000 0.641 224 G HN 0.795 nan 8.290 nan 0.000 0.527 225 G N -0.312 108.712 108.800 0.374 0.000 2.714 225 G HA2 0.899 4.845 3.960 -0.023 0.000 0.197 225 G HA3 0.899 4.845 3.960 -0.023 0.000 0.197 225 G C 0.071 175.224 174.900 0.422 0.000 1.449 225 G CA 0.707 46.100 45.100 0.488 0.000 1.065 225 G HN 1.800 nan 8.290 nan 0.000 0.575 226 A N -1.274 121.705 122.820 0.265 0.000 2.605 226 A HA 0.683 4.989 4.320 -0.023 0.000 0.294 226 A C -1.017 176.565 177.584 -0.003 0.000 1.062 226 A CA -0.543 51.491 52.037 -0.005 0.000 0.682 226 A CB 1.620 20.430 19.000 -0.317 0.000 1.278 226 A HN 0.652 nan 8.150 nan 0.000 0.410 227 K N 1.218 121.561 120.400 -0.095 0.000 2.376 227 K HA 0.659 4.965 4.320 -0.023 0.000 0.257 227 K C -0.674 175.879 176.600 -0.078 0.000 0.939 227 K CA -0.083 56.180 56.287 -0.040 0.000 0.809 227 K CB 1.456 33.945 32.500 -0.018 0.000 1.121 227 K HN 0.927 nan 8.250 nan 0.000 0.425 228 T N -0.394 114.153 114.554 -0.012 0.000 2.855 228 T HA 0.539 4.876 4.350 -0.023 0.000 0.281 228 T C -0.554 174.174 174.700 0.046 0.000 1.007 228 T CA -0.774 61.328 62.100 0.003 0.000 1.009 228 T CB 1.604 70.513 68.868 0.069 0.000 0.983 228 T HN 0.172 nan 8.240 nan 0.000 0.455 229 V N 4.085 124.023 119.914 0.040 0.000 2.447 229 V HA 0.436 4.542 4.120 -0.023 0.000 0.292 229 V C -0.327 175.821 176.094 0.091 0.000 1.021 229 V CA -0.767 61.577 62.300 0.073 0.000 0.850 229 V CB 1.435 33.284 31.823 0.042 0.000 1.005 229 V HN 1.045 nan 8.190 nan 0.000 0.426 230 M N 4.545 124.238 119.600 0.154 0.000 2.238 230 M HA 0.771 5.238 4.480 -0.023 0.000 0.350 230 M C 0.326 176.736 176.300 0.183 0.000 1.138 230 M CA 0.611 56.013 55.300 0.169 0.000 1.040 230 M CB 1.325 34.051 32.600 0.211 0.000 1.639 230 M HN 0.948 nan 8.290 nan 0.000 0.451 231 G N 4.644 113.522 108.800 0.129 0.000 2.353 231 G HA2 0.003 3.949 3.960 -0.023 0.000 0.615 231 G HA3 0.003 3.949 3.960 -0.023 0.000 0.615 231 G C -3.275 171.666 174.900 0.068 0.000 1.280 231 G CA -1.114 44.051 45.100 0.108 0.000 1.000 231 G HN 0.591 nan 8.290 nan 0.000 0.516 232 P HA 0.543 nan 4.420 nan 0.000 0.271 232 P C -0.053 177.287 177.300 0.066 0.000 1.216 232 P CA 0.079 63.215 63.100 0.060 0.000 0.776 232 P CB 0.820 32.555 31.700 0.059 0.000 0.881 233 I N -0.716 119.902 120.570 0.080 0.000 2.828 233 I HA 0.620 4.776 4.170 -0.023 0.000 0.302 233 I C -2.930 173.221 176.117 0.058 0.000 1.101 233 I CA -3.569 57.784 61.300 0.088 0.000 1.031 233 I CB 1.996 40.085 38.000 0.149 0.000 1.231 233 I HN 0.029 nan 8.210 nan 0.000 0.427 234 P HA 0.175 nan 4.420 nan 0.000 0.269 234 P C -0.096 177.190 177.300 -0.023 0.000 1.215 234 P CA -0.078 63.020 63.100 -0.003 0.000 0.780 234 P CB 1.003 32.698 31.700 -0.008 0.000 0.898 235 A N 2.070 124.830 122.820 -0.101 0.000 2.229 235 A HA 0.273 4.579 4.320 -0.023 0.000 0.211 235 A C 0.591 178.008 177.584 -0.277 0.000 1.193 235 A CA 0.494 52.394 52.037 -0.229 0.000 0.879 235 A CB -0.135 18.649 19.000 -0.360 0.000 0.911 235 A HN 0.465 nan 8.150 nan 0.000 0.492 236 I N 0.632 121.114 120.570 -0.147 0.000 2.466 236 I HA 0.335 4.492 4.170 -0.023 0.000 0.289 236 I C -0.585 175.511 176.117 -0.035 0.000 1.026 236 I CA -0.457 60.792 61.300 -0.085 0.000 1.078 236 I CB 2.191 40.172 38.000 -0.031 0.000 1.249 236 I HN 0.050 nan 8.210 nan 0.000 0.429 237 K N 4.117 124.513 120.400 -0.006 0.000 2.313 237 K HA 0.522 4.828 4.320 -0.023 0.000 0.235 237 K C -1.575 175.122 176.600 0.162 0.000 1.035 237 K CA -0.942 55.373 56.287 0.047 0.000 0.868 237 K CB 2.175 34.620 32.500 -0.091 0.000 1.232 237 K HN 0.336 nan 8.250 nan 0.000 0.459 238 Y N 1.091 121.453 120.300 0.103 0.000 2.341 238 Y HA 0.154 4.690 4.550 -0.023 0.000 0.338 238 Y C -0.924 175.011 175.900 0.059 0.000 0.965 238 Y CA -1.052 57.077 58.100 0.047 0.000 1.108 238 Y CB 1.259 39.709 38.460 -0.018 0.000 1.180 238 Y HN 0.475 nan 8.280 nan 0.000 0.458 239 D N 5.500 125.625 120.400 -0.459 0.000 2.422 239 D HA 0.055 4.682 4.640 -0.023 0.000 0.227 239 D C 0.703 176.542 176.300 -0.768 0.000 1.190 239 D CA 0.260 53.956 54.000 -0.507 0.000 0.905 239 D CB 0.774 41.423 40.800 -0.251 0.000 1.034 239 D HN 0.686 nan 8.370 nan 0.000 0.507 240 E N 1.565 121.380 120.200 -0.642 0.000 2.085 240 E HA -0.179 4.157 4.350 -0.023 0.000 0.194 240 E C 1.855 178.283 176.600 -0.286 0.000 0.994 240 E CA 1.093 57.281 56.400 -0.354 0.000 0.801 240 E CB -0.254 29.309 29.700 -0.229 0.000 0.743 240 E HN 0.598 nan 8.360 nan 0.000 0.453 241 S N 0.482 115.992 115.700 -0.317 0.000 2.442 241 S HA -0.078 4.378 4.470 -0.023 0.000 0.236 241 S C 1.689 176.271 174.600 -0.031 0.000 1.007 241 S CA 0.730 58.847 58.200 -0.139 0.000 0.965 241 S CB -0.102 63.034 63.200 -0.106 0.000 0.773 241 S HN 0.183 nan 8.310 nan 0.000 0.504 242 R N 0.346 120.734 120.500 -0.186 0.000 2.508 242 R HA 0.301 4.627 4.340 -0.023 0.000 0.300 242 R C -0.553 175.608 176.300 -0.232 0.000 0.970 242 R CA -0.060 55.928 56.100 -0.187 0.000 1.102 242 R CB -0.076 30.050 30.300 -0.290 0.000 1.246 242 R HN 0.274 nan 8.270 nan 0.000 0.539 243 N N 2.364 120.877 118.700 -0.310 0.000 2.705 243 N HA -0.215 4.511 4.740 -0.023 0.000 0.255 243 N C -1.064 174.284 175.510 -0.270 0.000 1.008 243 N CA 1.228 54.123 53.050 -0.258 0.000 0.742 243 N CB -0.670 37.820 38.487 0.006 0.000 0.906 243 N HN 0.491 nan 8.380 nan 0.000 0.541 244 R N -1.841 118.327 120.500 -0.554 0.000 2.710 244 R HA 0.492 4.818 4.340 -0.023 0.000 0.270 244 R C -1.075 175.069 176.300 -0.260 0.000 1.021 244 R CA -1.138 54.816 56.100 -0.243 0.000 0.889 244 R CB 1.527 31.713 30.300 -0.189 0.000 1.243 244 R HN -0.095 nan 8.270 nan 0.000 0.464 245 K N 1.272 121.612 120.400 -0.099 0.000 2.174 245 K HA 0.392 4.698 4.320 -0.023 0.000 0.275 245 K C -0.085 176.400 176.600 -0.193 0.000 1.015 245 K CA -0.725 55.434 56.287 -0.213 0.000 0.933 245 K CB 1.810 33.961 32.500 -0.581 0.000 1.025 245 K HN 0.498 nan 8.250 nan 0.000 0.463 246 V N -1.265 118.624 119.914 -0.041 0.000 2.864 246 V HA 0.368 4.475 4.120 -0.023 0.000 0.314 246 V C -0.510 175.750 176.094 0.277 0.000 1.073 246 V CA -1.115 61.291 62.300 0.176 0.000 0.956 246 V CB 1.708 33.681 31.823 0.250 0.000 1.023 246 V HN 0.936 nan 8.190 nan 0.000 0.435 247 W N 4.110 125.527 121.300 0.196 0.000 1.438 247 W HA 0.328 4.974 4.660 -0.023 0.000 0.455 247 W C -0.712 175.939 176.519 0.220 0.000 0.656 247 W CA -0.635 56.833 57.345 0.205 0.000 2.049 247 W CB 0.405 29.963 29.460 0.163 0.000 1.683 247 W HN 0.711 nan 8.180 nan 0.000 0.228 248 F N 5.812 125.708 119.950 -0.090 0.000 2.499 248 F HA 0.142 4.655 4.527 -0.023 0.000 0.353 248 F C -0.271 175.374 175.800 -0.258 0.000 1.196 248 F CA 0.001 57.805 58.000 -0.327 0.000 1.244 248 F CB -0.510 38.124 39.000 -0.610 0.000 1.577 248 F HN 0.247 nan 8.300 nan 0.000 0.614 249 N N -0.415 118.183 118.700 -0.170 0.000 2.859 249 N HA 0.247 4.974 4.740 -0.023 0.000 0.250 249 N C -1.177 174.297 175.510 -0.061 0.000 1.341 249 N CA -0.886 52.093 53.050 -0.119 0.000 0.881 249 N CB 1.215 39.570 38.487 -0.219 0.000 1.516 249 N HN -0.130 nan 8.380 nan 0.000 0.503 250 S N 0.436 116.141 115.700 0.008 0.000 2.526 250 S HA 0.129 4.585 4.470 -0.023 0.000 0.247 250 S C 0.997 175.600 174.600 0.005 0.000 1.076 250 S CA -0.607 57.574 58.200 -0.032 0.000 1.105 250 S CB -0.642 62.455 63.200 -0.172 0.000 0.793 250 S HN 0.630 nan 8.310 nan 0.000 0.458 251 M N 1.003 120.625 119.600 0.036 0.000 2.084 251 M HA -0.116 4.350 4.480 -0.023 0.000 0.259 251 M C 1.748 178.028 176.300 -0.034 0.000 1.072 251 M CA 2.072 57.358 55.300 -0.023 0.000 1.107 251 M CB -0.344 32.238 32.600 -0.030 0.000 1.299 251 M HN 0.276 nan 8.290 nan 0.000 0.413 252 V N 0.979 120.916 119.914 0.038 0.000 2.332 252 V HA -0.273 3.833 4.120 -0.023 0.000 0.248 252 V C 2.687 178.765 176.094 -0.026 0.000 1.055 252 V CA 1.921 64.233 62.300 0.021 0.000 1.038 252 V CB -1.506 30.361 31.823 0.073 0.000 0.651 252 V HN 0.694 nan 8.190 nan 0.000 0.450 253 A N -0.070 122.716 122.820 -0.057 0.000 1.883 253 A HA -0.180 4.127 4.320 -0.023 0.000 0.217 253 A C 2.395 179.724 177.584 -0.425 0.000 1.186 253 A CA 2.434 54.391 52.037 -0.134 0.000 0.624 253 A CB -0.763 18.186 19.000 -0.084 0.000 0.822 253 A HN 0.590 nan 8.150 nan 0.000 0.444 254 A N -2.268 120.100 122.820 -0.753 0.000 1.898 254 A HA 0.012 4.318 4.320 -0.023 0.000 0.214 254 A C 2.127 179.462 177.584 -0.416 0.000 1.183 254 A CA 1.386 52.651 52.037 -1.287 0.000 0.622 254 A CB -0.753 17.384 19.000 -1.438 0.000 0.824 254 A HN 0.608 nan 8.150 nan 0.000 0.444 255 Y N 1.563 121.669 120.300 -0.323 0.000 2.333 255 Y HA -0.183 4.353 4.550 -0.023 0.000 0.290 255 Y C 2.620 178.448 175.900 -0.120 0.000 1.144 255 Y CA 2.181 60.174 58.100 -0.179 0.000 1.228 255 Y CB 0.063 38.418 38.460 -0.176 0.000 0.985 255 Y HN 0.459 nan 8.280 nan 0.000 0.542 256 T N -5.534 109.000 114.554 -0.033 0.000 2.975 256 T HA 0.284 4.620 4.350 -0.023 0.000 0.257 256 T C 1.622 176.323 174.700 0.001 0.000 1.003 256 T CA 0.463 62.544 62.100 -0.031 0.000 0.932 256 T CB 0.178 69.043 68.868 -0.006 0.000 1.087 256 T HN 0.187 nan 8.240 nan 0.000 0.512 257 G N -0.218 108.588 108.800 0.009 0.000 3.228 257 G HA2 0.253 4.200 3.960 -0.023 0.000 0.245 257 G HA3 0.253 4.200 3.960 -0.023 0.000 0.245 257 G C -0.206 174.900 174.900 0.343 0.000 1.051 257 G CA -0.477 44.700 45.100 0.128 0.000 0.809 257 G HN 0.380 nan 8.290 nan 0.000 0.531 258 W N 2.313 123.611 121.300 -0.004 0.000 1.714 258 W HA 0.596 5.242 4.660 -0.023 0.000 0.363 258 W C 0.035 176.547 176.519 -0.012 0.000 0.724 258 W CA -1.814 55.529 57.345 -0.003 0.000 1.804 258 W CB -0.218 29.253 29.460 0.019 0.000 1.900 258 W HN 0.091 nan 8.180 nan 0.000 0.296 259 E N 2.360 122.663 120.200 0.171 0.000 2.210 259 E HA 0.375 4.711 4.350 -0.023 0.000 0.266 259 E C -0.549 176.083 176.600 0.052 0.000 0.883 259 E CA -0.286 56.166 56.400 0.088 0.000 0.761 259 E CB 1.706 31.437 29.700 0.053 0.000 1.156 259 E HN 0.151 nan 8.360 nan 0.000 0.412 260 D N 2.211 122.634 120.400 0.038 0.000 2.946 260 D HA 0.034 4.661 4.640 -0.023 0.000 0.337 260 D C 0.397 176.709 176.300 0.021 0.000 1.332 260 D CA -0.541 53.472 54.000 0.021 0.000 0.935 260 D CB 0.036 40.840 40.800 0.008 0.000 1.440 260 D HN 0.446 nan 8.370 nan 0.000 0.540 261 K N -0.247 120.163 120.400 0.018 0.000 2.211 261 K HA 0.018 4.324 4.320 -0.023 0.000 0.203 261 K C 1.639 178.254 176.600 0.027 0.000 1.050 261 K CA 0.842 57.141 56.287 0.020 0.000 0.945 261 K CB 0.055 32.566 32.500 0.018 0.000 0.732 261 K HN 0.171 nan 8.250 nan 0.000 0.451 262 R N 0.221 120.740 120.500 0.030 0.000 2.189 262 R HA 0.182 4.508 4.340 -0.023 0.000 0.203 262 R C 0.059 176.385 176.300 0.043 0.000 1.012 262 R CA 0.196 56.319 56.100 0.039 0.000 1.015 262 R CB 0.274 30.601 30.300 0.045 0.000 0.938 262 R HN 0.203 nan 8.270 nan 0.000 0.472 263 N N 1.230 119.956 118.700 0.045 0.000 2.372 263 N HA 0.051 4.777 4.740 -0.023 0.000 0.291 263 N C -1.586 173.959 175.510 0.058 0.000 1.024 263 N CA -0.401 52.687 53.050 0.062 0.000 0.873 263 N CB 1.996 40.533 38.487 0.082 0.000 1.206 263 N HN -0.033 nan 8.380 nan 0.000 0.486 264 D N 2.452 122.883 120.400 0.051 0.000 2.373 264 D HA 0.320 4.947 4.640 -0.023 0.000 0.227 264 D C -1.893 174.413 176.300 0.010 0.000 1.091 264 D CA -2.193 51.819 54.000 0.020 0.000 0.840 264 D CB 1.678 42.482 40.800 0.006 0.000 1.060 264 D HN 0.158 nan 8.370 nan 0.000 0.502 265 P HA -0.115 nan 4.420 nan 0.000 0.224 265 P C 0.940 178.082 177.300 -0.263 0.000 1.142 265 P CA 0.822 63.876 63.100 -0.076 0.000 0.778 265 P CB 0.208 31.840 31.700 -0.112 0.000 0.764 266 R N -0.343 119.996 120.500 -0.267 0.000 2.276 266 R HA 0.047 4.373 4.340 -0.023 0.000 0.196 266 R C 1.258 177.542 176.300 -0.026 0.000 0.961 266 R CA 0.895 56.805 56.100 -0.315 0.000 1.024 266 R CB 0.083 30.241 30.300 -0.236 0.000 0.940 266 R HN 0.303 nan 8.270 nan 0.000 0.480 267 K N -1.582 118.820 120.400 0.004 0.000 2.438 267 K HA 0.310 4.616 4.320 -0.023 0.000 0.206 267 K C 1.264 177.913 176.600 0.082 0.000 1.081 267 K CA 0.488 56.806 56.287 0.052 0.000 1.053 267 K CB 0.451 32.978 32.500 0.045 0.000 0.908 267 K HN -0.100 nan 8.250 nan 0.000 0.556 268 A N 0.486 123.366 122.820 0.101 0.000 2.014 268 A HA 0.145 4.452 4.320 -0.023 0.000 0.218 268 A C 0.588 178.270 177.584 0.162 0.000 1.163 268 A CA 1.069 53.232 52.037 0.209 0.000 0.652 268 A CB 0.100 19.279 19.000 0.299 0.000 0.808 268 A HN 0.192 nan 8.150 nan 0.000 0.449 269 V N 0.084 120.023 119.914 0.043 0.000 2.733 269 V HA 0.631 4.738 4.120 -0.023 0.000 0.306 269 V C -0.501 175.525 176.094 -0.112 0.000 1.084 269 V CA 0.303 62.520 62.300 -0.139 0.000 0.905 269 V CB 2.140 33.813 31.823 -0.249 0.000 1.010 269 V HN 0.698 nan 8.190 nan 0.000 0.424 270 T N 2.712 117.152 114.554 -0.191 0.000 2.778 270 T HA 0.659 4.995 4.350 -0.023 0.000 0.293 270 T C -0.414 174.171 174.700 -0.191 0.000 1.144 270 T CA -0.628 61.391 62.100 -0.135 0.000 1.010 270 T CB 1.191 70.054 68.868 -0.008 0.000 1.325 270 T HN 0.395 nan 8.240 nan 0.000 0.515 271 F N 0.901 120.804 119.950 -0.078 0.000 2.539 271 F HA 0.451 4.964 4.527 -0.023 0.000 0.340 271 F C 2.086 177.841 175.800 -0.076 0.000 1.185 271 F CA 0.775 58.723 58.000 -0.087 0.000 1.333 271 F CB 0.238 39.183 39.000 -0.091 0.000 1.152 271 F HN 0.872 nan 8.300 nan 0.000 0.602 272 G N 0.526 109.443 108.800 0.195 0.000 2.501 272 G HA2 -0.228 3.718 3.960 -0.023 0.000 0.220 272 G HA3 -0.228 3.718 3.960 -0.023 0.000 0.220 272 G C 0.776 175.741 174.900 0.109 0.000 1.114 272 G CA 0.946 46.115 45.100 0.115 0.000 0.757 272 G HN 0.702 nan 8.290 nan 0.000 0.559 273 D N -1.247 119.214 120.400 0.101 0.000 2.427 273 D HA 0.271 4.898 4.640 -0.023 0.000 0.224 273 D C 1.596 177.906 176.300 0.016 0.000 1.157 273 D CA 0.260 54.281 54.000 0.034 0.000 0.828 273 D CB -0.349 40.408 40.800 -0.071 0.000 0.974 273 D HN 0.376 nan 8.370 nan 0.000 0.498 274 G N 0.935 109.765 108.800 0.050 0.000 2.284 274 G HA2 -0.357 3.589 3.960 -0.023 0.000 0.247 274 G HA3 -0.357 3.589 3.960 -0.023 0.000 0.247 274 G C 0.337 175.278 174.900 0.068 0.000 1.012 274 G CA 0.241 45.369 45.100 0.046 0.000 0.618 274 G HN 0.631 nan 8.290 nan 0.000 0.521 275 K N 2.115 122.563 120.400 0.080 0.000 2.451 275 K HA 0.345 4.652 4.320 -0.023 0.000 0.280 275 K C -2.098 174.653 176.600 0.251 0.000 1.020 275 K CA -1.073 55.288 56.287 0.123 0.000 1.008 275 K CB 0.520 33.038 32.500 0.030 0.000 0.917 275 K HN 0.136 nan 8.250 nan 0.000 0.478 276 P HA -0.016 nan 4.420 nan 0.000 0.270 276 P C -0.827 176.581 177.300 0.181 0.000 1.223 276 P CA 0.024 63.214 63.100 0.149 0.000 0.785 276 P CB 0.489 32.261 31.700 0.120 0.000 0.923 277 L N 3.611 124.839 121.223 0.008 0.000 2.357 277 L HA 0.394 4.720 4.340 -0.023 0.000 0.273 277 L C -1.979 174.843 176.870 -0.079 0.000 1.080 277 L CA -2.062 52.691 54.840 -0.145 0.000 0.803 277 L CB 0.327 42.134 42.059 -0.421 0.000 1.174 277 L HN 0.208 nan 8.230 nan 0.000 0.443 278 P HA 0.099 nan 4.420 nan 0.000 0.276 278 P C 0.189 177.372 177.300 -0.195 0.000 1.264 278 P CA -0.115 62.919 63.100 -0.110 0.000 0.769 278 P CB 1.343 32.956 31.700 -0.145 0.000 0.840 279 A N 3.971 126.773 122.820 -0.031 0.000 1.917 279 A HA -0.249 4.057 4.320 -0.023 0.000 0.219 279 A C 1.831 179.459 177.584 0.073 0.000 1.182 279 A CA 1.850 53.950 52.037 0.106 0.000 0.633 279 A CB -0.946 18.175 19.000 0.201 0.000 0.819 279 A HN 0.463 nan 8.150 nan 0.000 0.448 280 D N -0.050 120.324 120.400 -0.044 0.000 2.104 280 D HA -0.141 4.486 4.640 -0.023 0.000 0.194 280 D C 1.888 178.084 176.300 -0.174 0.000 0.994 280 D CA 1.506 55.461 54.000 -0.076 0.000 0.830 280 D CB -0.337 40.407 40.800 -0.093 0.000 0.959 280 D HN 0.565 nan 8.370 nan 0.000 0.452 281 I N 0.672 121.007 120.570 -0.392 0.000 2.439 281 I HA -0.181 3.976 4.170 -0.023 0.000 0.251 281 I C 2.412 178.209 176.117 -0.533 0.000 1.139 281 I CA 0.381 61.266 61.300 -0.692 0.000 1.438 281 I CB -0.030 37.251 38.000 -1.199 0.000 1.085 281 I HN -0.131 nan 8.210 nan 0.000 0.427 282 V N 0.277 119.914 119.914 -0.461 0.000 2.307 282 V HA -0.289 3.817 4.120 -0.023 0.000 0.245 282 V C 2.253 178.189 176.094 -0.263 0.000 1.045 282 V CA 1.973 64.027 62.300 -0.410 0.000 1.024 282 V CB -0.988 30.407 31.823 -0.714 0.000 0.651 282 V HN 0.402 nan 8.190 nan 0.000 0.449 283 H N -0.657 118.332 119.070 -0.135 0.000 2.491 283 H HA -0.097 4.446 4.556 -0.023 0.000 0.290 283 H C 2.126 177.417 175.328 -0.063 0.000 1.050 283 H CA 1.339 57.358 56.048 -0.049 0.000 1.309 283 H CB -0.058 29.696 29.762 -0.014 0.000 1.392 283 H HN 0.349 nan 8.280 nan 0.000 0.554 284 D N -0.538 119.853 120.400 -0.015 0.000 2.194 284 D HA -0.130 4.497 4.640 -0.023 0.000 0.204 284 D C 2.165 178.429 176.300 -0.061 0.000 0.964 284 D CA 0.535 54.525 54.000 -0.017 0.000 0.846 284 D CB -0.200 40.602 40.800 0.003 0.000 0.962 284 D HN 0.374 nan 8.370 nan 0.000 0.490 285 C N 0.198 119.430 119.300 -0.114 0.000 2.457 285 C HA -0.029 4.418 4.460 -0.023 0.000 0.278 285 C C 2.703 177.616 174.990 -0.129 0.000 1.309 285 C CA 0.353 59.277 59.018 -0.157 0.000 1.735 285 C CB -1.303 26.371 27.740 -0.110 0.000 1.992 285 C HN 0.335 nan 8.230 nan 0.000 0.493 286 L N 1.863 123.040 121.223 -0.077 0.000 2.042 286 L HA -0.083 4.243 4.340 -0.023 0.000 0.210 286 L C 2.725 179.589 176.870 -0.011 0.000 1.076 286 L CA 2.286 57.111 54.840 -0.025 0.000 0.749 286 L CB -1.131 40.916 42.059 -0.021 0.000 0.893 286 L HN 0.420 nan 8.230 nan 0.000 0.432 287 R N -0.319 120.172 120.500 -0.014 0.000 2.073 287 R HA -0.164 4.162 4.340 -0.023 0.000 0.234 287 R C 2.353 178.622 176.300 -0.051 0.000 1.134 287 R CA 2.169 58.264 56.100 -0.010 0.000 0.952 287 R CB -0.413 29.886 30.300 -0.002 0.000 0.850 287 R HN 0.485 nan 8.270 nan 0.000 0.433 288 I N 0.989 121.498 120.570 -0.102 0.000 2.208 288 I HA -0.322 3.834 4.170 -0.023 0.000 0.245 288 I C 2.262 178.263 176.117 -0.193 0.000 1.097 288 I CA 1.222 62.431 61.300 -0.152 0.000 1.363 288 I CB -0.247 37.622 38.000 -0.217 0.000 1.051 288 I HN 0.263 nan 8.210 nan 0.000 0.413 289 L N 0.381 121.460 121.223 -0.240 0.000 2.042 289 L HA -0.243 4.084 4.340 -0.023 0.000 0.210 289 L C 2.493 179.196 176.870 -0.279 0.000 1.076 289 L CA 1.643 56.240 54.840 -0.404 0.000 0.749 289 L CB -0.563 41.220 42.059 -0.460 0.000 0.893 289 L HN 0.258 nan 8.230 nan 0.000 0.432 290 E N -0.320 119.854 120.200 -0.042 0.000 2.106 290 E HA -0.199 4.138 4.350 -0.023 0.000 0.192 290 E C 2.087 178.707 176.600 0.032 0.000 0.984 290 E CA 1.082 57.532 56.400 0.082 0.000 0.806 290 E CB -0.038 29.721 29.700 0.099 0.000 0.750 290 E HN 0.541 nan 8.360 nan 0.000 0.458 291 E N 0.750 120.943 120.200 -0.013 0.000 2.072 291 E HA -0.151 4.185 4.350 -0.023 0.000 0.191 291 E C 1.842 178.442 176.600 0.000 0.000 0.985 291 E CA 0.712 57.107 56.400 -0.008 0.000 0.801 291 E CB 0.053 29.738 29.700 -0.026 0.000 0.750 291 E HN 0.171 nan 8.360 nan 0.000 0.452 292 E N 0.587 120.767 120.200 -0.034 0.000 2.371 292 E HA -0.038 4.298 4.350 -0.023 0.000 0.194 292 E C 1.236 177.876 176.600 0.067 0.000 1.012 292 E CA 0.173 56.578 56.400 0.009 0.000 0.860 292 E CB -0.486 29.162 29.700 -0.086 0.000 0.811 292 E HN 0.302 nan 8.360 nan 0.000 0.502 293 C N 0.050 119.369 119.300 0.032 0.000 2.705 293 C HA 0.448 4.894 4.460 -0.023 0.000 0.382 293 C C 0.683 175.776 174.990 0.172 0.000 1.322 293 C CA -0.881 58.218 59.018 0.136 0.000 2.290 293 C CB 0.509 28.390 27.740 0.235 0.000 2.650 293 C HN -0.047 nan 8.230 nan 0.000 0.695 294 V N 3.041 123.056 119.914 0.168 0.000 2.443 294 V HA 0.660 4.767 4.120 -0.023 0.000 0.293 294 V C 0.405 176.476 176.094 -0.037 0.000 1.021 294 V CA 0.039 62.357 62.300 0.029 0.000 0.848 294 V CB 1.235 32.995 31.823 -0.105 0.000 0.998 294 V HN 1.293 nan 8.190 nan 0.000 0.424 295 A N 5.425 128.212 122.820 -0.054 0.000 2.394 295 A HA 0.718 5.024 4.320 -0.023 0.000 0.333 295 A C -0.509 176.972 177.584 -0.170 0.000 1.397 295 A CA -0.411 51.563 52.037 -0.104 0.000 0.884 295 A CB 0.636 19.606 19.000 -0.051 0.000 1.147 295 A HN 0.636 nan 8.150 nan 0.000 0.505 296 V N 5.227 124.975 119.914 -0.278 0.000 2.432 296 V HA 0.260 4.367 4.120 -0.023 0.000 0.271 296 V C -1.886 173.986 176.094 -0.371 0.000 1.046 296 V CA -1.393 60.723 62.300 -0.307 0.000 0.945 296 V CB 1.019 32.622 31.823 -0.367 0.000 0.992 296 V HN 0.771 nan 8.190 nan 0.000 0.471 297 P HA -0.009 nan 4.420 nan 0.000 0.267 297 P C -0.411 176.814 177.300 -0.125 0.000 1.209 297 P CA -0.224 62.787 63.100 -0.149 0.000 0.763 297 P CB 0.388 32.049 31.700 -0.064 0.000 0.816 298 W N 2.574 123.821 121.300 -0.088 0.000 2.223 298 W HA 0.115 4.761 4.660 -0.024 0.000 0.334 298 W C 0.948 177.414 176.519 -0.088 0.000 1.334 298 W CA -0.071 57.213 57.345 -0.102 0.000 1.246 298 W CB 0.514 29.880 29.460 -0.156 0.000 1.184 298 W HN 0.287 nan 8.180 nan 0.000 0.563 299 Q N 2.466 122.438 119.800 0.287 0.000 2.375 299 Q HA 0.300 4.626 4.340 -0.023 0.000 0.271 299 Q C -0.330 175.722 176.000 0.087 0.000 1.074 299 Q CA -1.398 54.482 55.803 0.129 0.000 0.808 299 Q CB 2.350 31.142 28.738 0.089 0.000 1.327 299 Q HN 0.399 nan 8.270 nan 0.000 0.441 300 R N 0.195 120.699 120.500 0.007 0.000 2.538 300 R HA 0.107 4.433 4.340 -0.023 0.000 0.282 300 R C 0.785 177.106 176.300 0.036 0.000 1.009 300 R CA 1.903 57.973 56.100 -0.050 0.000 1.063 300 R CB -0.137 30.137 30.300 -0.044 0.000 0.945 300 R HN 0.947 nan 8.270 nan 0.000 0.414 301 G N 2.772 111.617 108.800 0.074 0.000 2.234 301 G HA2 -0.240 3.706 3.960 -0.023 0.000 0.235 301 G HA3 -0.240 3.706 3.960 -0.023 0.000 0.235 301 G C -0.328 174.790 174.900 0.363 0.000 0.997 301 G CA 0.113 45.388 45.100 0.292 0.000 0.623 301 G HN 0.671 nan 8.290 nan 0.000 0.514 302 D N 0.403 120.978 120.400 0.291 0.000 2.443 302 D HA 0.456 5.082 4.640 -0.023 0.000 0.239 302 D C 0.274 176.894 176.300 0.532 0.000 1.136 302 D CA 0.508 54.765 54.000 0.430 0.000 0.879 302 D CB 1.645 42.781 40.800 0.560 0.000 1.195 302 D HN 0.260 nan 8.370 nan 0.000 0.443 303 V N 3.363 123.641 119.914 0.607 0.000 2.525 303 V HA 0.283 4.389 4.120 -0.023 0.000 0.299 303 V C -0.612 175.902 176.094 0.701 0.000 1.034 303 V CA -0.875 61.803 62.300 0.631 0.000 0.863 303 V CB 1.893 34.099 31.823 0.639 0.000 0.999 303 V HN 0.290 nan 8.190 nan 0.000 0.423 304 L N 6.286 127.908 121.223 0.665 0.000 2.305 304 L HA 0.702 5.028 4.340 -0.023 0.000 0.284 304 L C -0.941 176.157 176.870 0.381 0.000 1.013 304 L CA -0.376 54.758 54.840 0.490 0.000 0.819 304 L CB 1.477 43.813 42.059 0.461 0.000 1.227 304 L HN 0.628 nan 8.230 nan 0.000 0.417 305 L N 6.724 128.081 121.223 0.224 0.000 2.272 305 L HA 0.622 4.948 4.340 -0.023 0.000 0.289 305 L C -0.981 175.810 176.870 -0.132 0.000 1.032 305 L CA 0.110 54.862 54.840 -0.146 0.000 0.810 305 L CB 0.881 42.853 42.059 -0.145 0.000 1.205 305 L HN 0.563 nan 8.230 nan 0.000 0.422 306 I N 4.275 124.711 120.570 -0.222 0.000 2.465 306 I HA 0.289 4.445 4.170 -0.023 0.000 0.291 306 I C -0.751 175.302 176.117 -0.108 0.000 1.014 306 I CA -0.727 60.516 61.300 -0.095 0.000 1.093 306 I CB 1.952 39.923 38.000 -0.049 0.000 1.267 306 I HN 0.540 nan 8.210 nan 0.000 0.431 307 D N 5.126 125.525 120.400 -0.002 0.000 2.347 307 D HA 0.045 4.671 4.640 -0.023 0.000 0.235 307 D C 0.671 177.065 176.300 0.157 0.000 1.149 307 D CA 0.059 54.088 54.000 0.049 0.000 0.850 307 D CB 0.801 41.653 40.800 0.085 0.000 1.061 307 D HN 0.414 nan 8.370 nan 0.000 0.487 308 N N 3.012 121.814 118.700 0.171 0.000 2.585 308 N HA -0.121 4.606 4.740 -0.023 0.000 0.188 308 N C 1.038 176.735 175.510 0.311 0.000 1.102 308 N CA 0.805 53.996 53.050 0.236 0.000 0.920 308 N CB -0.047 38.565 38.487 0.208 0.000 0.963 308 N HN 0.537 nan 8.380 nan 0.000 0.447 309 W N -0.636 120.805 121.300 0.235 0.000 2.737 309 W HA 0.330 4.976 4.660 -0.024 0.000 0.262 309 W C 1.829 178.469 176.519 0.202 0.000 1.282 309 W CA 0.577 58.040 57.345 0.198 0.000 1.386 309 W CB 0.193 29.706 29.460 0.089 0.000 1.099 309 W HN 0.068 nan 8.180 nan 0.000 0.621 310 A N -0.988 122.064 122.820 0.387 0.000 2.419 310 A HA 0.451 4.757 4.320 -0.023 0.000 0.233 310 A C -0.102 177.603 177.584 0.201 0.000 1.217 310 A CA 0.285 52.482 52.037 0.267 0.000 0.944 310 A CB 0.191 19.278 19.000 0.144 0.000 1.025 310 A HN -0.133 nan 8.150 nan 0.000 0.524 311 V N 0.770 120.815 119.914 0.217 0.000 2.709 311 V HA 0.506 4.612 4.120 -0.023 0.000 0.308 311 V C -1.147 174.883 176.094 -0.107 0.000 1.062 311 V CA -0.586 61.769 62.300 0.092 0.000 0.901 311 V CB 1.778 33.722 31.823 0.202 0.000 1.003 311 V HN 0.297 nan 8.190 nan 0.000 0.425 312 L N 5.028 126.130 121.223 -0.201 0.000 2.325 312 L HA 0.693 5.020 4.340 -0.023 0.000 0.278 312 L C 0.029 176.983 176.870 0.139 0.000 1.023 312 L CA -0.302 54.365 54.840 -0.287 0.000 0.811 312 L CB 1.424 43.271 42.059 -0.353 0.000 1.249 312 L HN 0.857 nan 8.230 nan 0.000 0.431 313 H N 0.047 119.093 119.070 -0.040 0.000 2.812 313 H HA 0.940 5.483 4.556 -0.022 0.000 0.355 313 H C -0.773 174.473 175.328 -0.137 0.000 1.207 313 H CA -0.600 55.473 56.048 0.042 0.000 1.217 313 H CB 1.775 31.577 29.762 0.066 0.000 1.874 313 H HN 0.602 nan 8.280 nan 0.000 0.581 314 S N 0.250 115.846 115.700 -0.174 0.000 2.800 314 S HA 0.576 5.033 4.470 -0.023 0.000 0.293 314 S C -0.893 173.623 174.600 -0.140 0.000 1.209 314 S CA -1.204 56.800 58.200 -0.327 0.000 0.884 314 S CB 2.613 65.263 63.200 -0.917 0.000 1.244 314 S HN 0.973 nan 8.310 nan 0.000 0.540 315 R N 0.169 120.585 120.500 -0.140 0.000 2.535 315 R HA 0.517 4.843 4.340 -0.023 0.000 0.274 315 R C -1.252 175.029 176.300 -0.031 0.000 1.090 315 R CA -0.611 55.458 56.100 -0.053 0.000 0.930 315 R CB 1.324 31.630 30.300 0.009 0.000 1.223 315 R HN 0.669 nan 8.270 nan 0.000 0.441 316 R N 3.292 123.795 120.500 0.005 0.000 2.528 316 R HA 0.378 4.705 4.340 -0.023 0.000 0.271 316 R C -2.281 174.104 176.300 0.142 0.000 1.056 316 R CA -2.023 54.100 56.100 0.040 0.000 1.117 316 R CB 0.648 30.968 30.300 0.033 0.000 1.085 316 R HN 0.500 nan 8.270 nan 0.000 0.530 317 P HA 0.126 nan 4.420 nan 0.000 0.272 317 P C -0.868 176.572 177.300 0.234 0.000 1.240 317 P CA 0.147 63.318 63.100 0.118 0.000 0.791 317 P CB 0.409 32.122 31.700 0.022 0.000 0.978 318 F N -2.306 117.639 119.950 -0.009 0.000 2.779 318 F HA 0.562 5.076 4.527 -0.022 0.000 0.316 318 F C -1.677 174.118 175.800 -0.009 0.000 1.164 318 F CA -1.121 56.875 58.000 -0.007 0.000 0.924 318 F CB 0.846 39.843 39.000 -0.005 0.000 1.348 318 F HN 0.024 nan 8.300 nan 0.000 0.467 319 D N 2.968 123.439 120.400 0.118 0.000 2.308 319 D HA 0.346 4.972 4.640 -0.023 0.000 0.242 319 D C -2.667 173.741 176.300 0.180 0.000 1.059 319 D CA -1.070 52.932 54.000 0.004 0.000 0.830 319 D CB 2.129 42.945 40.800 0.027 0.000 1.161 319 D HN 0.288 nan 8.370 nan 0.000 0.494 320 P HA 0.135 nan 4.420 nan 0.000 0.271 320 P C -2.427 174.940 177.300 0.112 0.000 1.233 320 P CA -0.936 62.286 63.100 0.203 0.000 0.789 320 P CB -0.028 31.732 31.700 0.099 0.000 0.951 321 P HA 0.332 nan 4.420 nan 0.000 0.274 321 P C -0.525 176.820 177.300 0.075 0.000 1.246 321 P CA -0.114 63.038 63.100 0.086 0.000 0.795 321 P CB 1.094 32.809 31.700 0.025 0.000 1.006 322 R N 0.333 120.834 120.500 0.001 0.000 2.764 322 R HA 0.416 4.742 4.340 -0.023 0.000 0.250 322 R C -1.535 174.624 176.300 -0.236 0.000 1.122 322 R CA -0.638 55.338 56.100 -0.207 0.000 1.022 322 R CB 1.507 31.479 30.300 -0.547 0.000 1.266 322 R HN 0.565 nan 8.270 nan 0.000 0.454 323 R N 3.834 124.142 120.500 -0.321 0.000 2.531 323 R HA 0.425 4.751 4.340 -0.023 0.000 0.293 323 R C -1.914 174.103 176.300 -0.472 0.000 1.124 323 R CA -0.530 55.384 56.100 -0.309 0.000 0.945 323 R CB 2.063 32.234 30.300 -0.215 0.000 1.195 323 R HN 0.289 nan 8.270 nan 0.000 0.433 324 V N 6.368 126.002 119.914 -0.466 0.000 2.443 324 V HA 0.412 4.519 4.120 -0.023 0.000 0.293 324 V C 0.044 175.943 176.094 -0.326 0.000 1.021 324 V CA -0.732 61.217 62.300 -0.584 0.000 0.848 324 V CB 1.691 33.067 31.823 -0.745 0.000 0.998 324 V HN 0.638 nan 8.190 nan 0.000 0.424 325 L N 3.587 124.646 121.223 -0.272 0.000 2.431 325 L HA 0.943 5.270 4.340 -0.023 0.000 0.260 325 L C 0.458 177.327 176.870 -0.002 0.000 1.098 325 L CA -0.331 54.459 54.840 -0.083 0.000 0.800 325 L CB 1.389 43.521 42.059 0.122 0.000 1.210 325 L HN 0.745 nan 8.230 nan 0.000 0.465 326 A N 0.515 123.258 122.820 -0.128 0.000 2.532 326 A HA 0.806 5.112 4.320 -0.023 0.000 0.290 326 A C -1.070 176.397 177.584 -0.194 0.000 1.143 326 A CA -0.474 51.457 52.037 -0.176 0.000 0.728 326 A CB 2.089 20.822 19.000 -0.445 0.000 1.317 326 A HN 0.479 nan 8.150 nan 0.000 0.414 327 S N -0.508 115.235 115.700 0.072 0.000 2.562 327 S HA 0.616 5.073 4.470 -0.023 0.000 0.274 327 S C -1.659 173.128 174.600 0.311 0.000 1.160 327 S CA -0.469 57.881 58.200 0.250 0.000 0.933 327 S CB 0.567 63.795 63.200 0.048 0.000 1.100 327 S HN 0.662 nan 8.310 nan 0.000 0.468 328 L N 3.257 124.696 121.223 0.360 0.000 2.334 328 L HA 0.684 5.010 4.340 -0.023 0.000 0.276 328 L C -0.696 176.293 176.870 0.198 0.000 1.014 328 L CA -0.801 54.187 54.840 0.247 0.000 0.815 328 L CB 1.754 43.968 42.059 0.259 0.000 1.268 328 L HN 0.603 nan 8.230 nan 0.000 0.428 329 C N 1.912 121.297 119.300 0.142 0.000 2.456 329 C HA 0.381 4.827 4.460 -0.023 0.000 0.325 329 C C 0.628 175.665 174.990 0.079 0.000 1.217 329 C CA -1.113 57.979 59.018 0.124 0.000 1.687 329 C CB 1.543 29.332 27.740 0.082 0.000 2.270 329 C HN 0.795 nan 8.230 nan 0.000 0.499 330 K N 0.000 120.449 120.400 0.082 0.000 2.780 330 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 330 K CA 0.000 56.317 56.287 0.051 0.000 0.838 330 K CB 0.000 32.532 32.500 0.053 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543