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 1ub6_1_H DATA FIRST_RESID 2 DATA SEQUENCE AALLESGGGL VKPGGSLKLS cTASGITFSX RXYIMSWVRQ IPEKRLEWVA DATA SEQUENCE SISSGGITYY PDSVAGRFTI SRDNVRNILY LQMSSLRSED TALYYcARGQ DATA SEQUENCE GRPYWGQGTL VTVSAAKTTP PSVYPAAPGC GDTTGSSVTL GcLVKGYFPE DATA SEQUENCE SVTVTWNSGG XXSSVHTFPA LLQSGLYTMS SSVTVPSSTW PSXTVTcSVA DATA SEQUENCE HPASGTTVDK KLE 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 0.000 177.390 177.584 -0.324 0.000 1.274 2 A CA 0.000 51.845 52.037 -0.320 0.000 0.836 2 A CB 0.000 18.684 19.000 -0.526 0.000 0.831 3 A N 2.144 124.802 122.820 -0.270 0.000 2.547 3 A HA 0.819 5.140 4.320 0.002 0.000 0.297 3 A C -1.447 176.059 177.584 -0.129 0.000 1.056 3 A CA -0.432 51.498 52.037 -0.178 0.000 0.688 3 A CB 1.102 20.044 19.000 -0.097 0.000 1.282 3 A HN 1.145 nan 8.150 nan 0.000 0.400 4 L N 1.732 122.922 121.223 -0.055 0.000 2.346 4 L HA 0.681 5.022 4.340 0.002 0.000 0.276 4 L C -1.121 175.788 176.870 0.066 0.000 1.006 4 L CA -0.912 53.949 54.840 0.034 0.000 0.817 4 L CB 1.836 43.944 42.059 0.080 0.000 1.272 4 L HN 0.648 nan 8.230 nan 0.000 0.421 5 L N 2.927 124.196 121.223 0.077 0.000 2.372 5 L HA 0.476 4.818 4.340 0.002 0.000 0.273 5 L C -0.507 176.423 176.870 0.099 0.000 0.989 5 L CA -0.161 54.727 54.840 0.080 0.000 0.841 5 L CB 1.522 43.613 42.059 0.053 0.000 1.225 5 L HN 0.443 nan 8.230 nan 0.000 0.414 6 E N 2.242 122.516 120.200 0.123 0.000 2.349 6 E HA 0.774 5.125 4.350 0.002 0.000 0.265 6 E C -0.501 176.179 176.600 0.133 0.000 1.064 6 E CA -0.083 56.422 56.400 0.175 0.000 0.886 6 E CB 1.291 31.132 29.700 0.235 0.000 1.036 6 E HN 0.686 nan 8.360 nan 0.000 0.413 7 S N -0.600 115.186 115.700 0.144 0.000 2.587 7 S HA 0.681 5.153 4.470 0.002 0.000 0.269 7 S C 0.467 175.101 174.600 0.057 0.000 1.154 7 S CA -0.441 57.808 58.200 0.081 0.000 0.824 7 S CB 1.454 64.696 63.200 0.070 0.000 1.118 7 S HN 0.987 nan 8.310 nan 0.000 0.462 8 G N -0.287 108.523 108.800 0.016 0.000 2.201 8 G HA2 0.069 4.030 3.960 0.002 0.000 0.212 8 G HA3 0.069 4.030 3.960 0.002 0.000 0.212 8 G C 0.726 175.584 174.900 -0.069 0.000 0.994 8 G CA 0.155 45.241 45.100 -0.023 0.000 0.644 8 G HN 1.614 nan 8.290 nan 0.000 0.508 9 G N -0.310 108.452 108.800 -0.062 0.000 2.684 9 G HA2 0.736 4.698 3.960 0.002 0.000 0.255 9 G HA3 0.736 4.698 3.960 0.002 0.000 0.255 9 G C 0.630 175.494 174.900 -0.059 0.000 1.219 9 G CA 0.970 46.020 45.100 -0.084 0.000 0.901 9 G HN 1.771 nan 8.290 nan 0.000 0.548 10 G N -1.649 107.119 108.800 -0.054 0.000 2.343 10 G HA2 0.407 4.369 3.960 0.002 0.000 0.289 10 G HA3 0.407 4.369 3.960 0.002 0.000 0.289 10 G C -1.705 173.192 174.900 -0.005 0.000 1.295 10 G CA -0.999 44.085 45.100 -0.026 0.000 0.869 10 G HN 0.695 nan 8.290 nan 0.000 0.522 11 L N 0.202 121.441 121.223 0.026 0.000 2.305 11 L HA 0.703 5.044 4.340 0.002 0.000 0.281 11 L C 0.244 177.135 176.870 0.035 0.000 1.085 11 L CA -0.247 54.632 54.840 0.066 0.000 0.813 11 L CB 1.394 43.527 42.059 0.123 0.000 1.157 11 L HN 0.476 nan 8.230 nan 0.000 0.436 12 V N 2.818 122.753 119.914 0.035 0.000 2.888 12 V HA 0.414 4.536 4.120 0.002 0.000 0.309 12 V C -0.248 175.860 176.094 0.024 0.000 1.114 12 V CA -1.309 60.997 62.300 0.009 0.000 0.940 12 V CB 2.214 34.022 31.823 -0.025 0.000 1.021 12 V HN 0.588 nan 8.190 nan 0.000 0.426 13 K N 3.059 123.465 120.400 0.011 0.000 2.202 13 K HA 0.408 4.730 4.320 0.002 0.000 0.264 13 K C -2.566 174.040 176.600 0.011 0.000 1.010 13 K CA -1.452 54.841 56.287 0.010 0.000 0.940 13 K CB 0.558 33.057 32.500 -0.002 0.000 0.983 13 K HN 0.371 nan 8.250 nan 0.000 0.475 14 P HA -0.095 nan 4.420 nan 0.000 0.265 14 P C 0.546 177.850 177.300 0.008 0.000 1.187 14 P CA 0.976 64.086 63.100 0.017 0.000 0.766 14 P CB 0.471 32.180 31.700 0.015 0.000 0.820 15 G N 1.333 110.139 108.800 0.010 0.000 2.212 15 G HA2 -0.200 3.762 3.960 0.002 0.000 0.266 15 G HA3 -0.200 3.762 3.960 0.002 0.000 0.266 15 G C 0.709 175.606 174.900 -0.004 0.000 0.978 15 G CA 0.042 45.144 45.100 0.003 0.000 0.632 15 G HN 0.895 nan 8.290 nan 0.000 0.537 16 G N -0.248 108.547 108.800 -0.008 0.000 2.621 16 G HA2 0.669 4.630 3.960 0.002 0.000 0.271 16 G HA3 0.669 4.630 3.960 0.002 0.000 0.271 16 G C 0.333 175.211 174.900 -0.037 0.000 1.236 16 G CA 0.976 46.063 45.100 -0.022 0.000 0.958 16 G HN 1.733 nan 8.290 nan 0.000 0.512 17 S N -1.629 114.035 115.700 -0.060 0.000 2.570 17 S HA 0.767 5.239 4.470 0.002 0.000 0.286 17 S C -1.244 173.280 174.600 -0.127 0.000 1.099 17 S CA -0.764 57.378 58.200 -0.096 0.000 0.913 17 S CB 2.129 65.277 63.200 -0.086 0.000 1.085 17 S HN 0.902 nan 8.310 nan 0.000 0.480 18 L N 0.691 121.798 121.223 -0.194 0.000 2.506 18 L HA 0.659 5.000 4.340 0.002 0.000 0.257 18 L C -1.392 175.317 176.870 -0.268 0.000 0.964 18 L CA -0.382 54.331 54.840 -0.211 0.000 0.836 18 L CB 2.239 44.155 42.059 -0.237 0.000 1.384 18 L HN 0.971 nan 8.230 nan 0.000 0.410 19 K N 4.241 124.517 120.400 -0.207 0.000 2.450 19 K HA 0.643 4.964 4.320 0.002 0.000 0.257 19 K C -1.584 174.920 176.600 -0.160 0.000 0.953 19 K CA -0.539 55.631 56.287 -0.195 0.000 0.844 19 K CB 0.937 33.367 32.500 -0.116 0.000 1.103 19 K HN 0.659 nan 8.250 nan 0.000 0.429 20 L N 2.917 123.980 121.223 -0.267 0.000 2.357 20 L HA 0.427 4.768 4.340 0.002 0.000 0.273 20 L C 0.237 177.149 176.870 0.070 0.000 1.080 20 L CA -0.624 54.091 54.840 -0.208 0.000 0.803 20 L CB 1.642 43.355 42.059 -0.577 0.000 1.174 20 L HN 0.726 nan 8.230 nan 0.000 0.443 21 S N 0.613 116.439 115.700 0.211 0.000 2.671 21 S HA 0.710 5.182 4.470 0.002 0.000 0.299 21 S C -0.921 173.840 174.600 0.268 0.000 1.116 21 S CA -0.837 57.496 58.200 0.222 0.000 0.912 21 S CB 2.156 65.444 63.200 0.146 0.000 1.130 21 S HN 0.733 nan 8.310 nan 0.000 0.501 22 c N 2.499 121.154 118.600 0.091 0.000 2.716 22 c HA 0.781 5.353 4.570 0.002 0.000 0.366 22 c C -0.072 174.099 174.090 0.136 0.000 1.073 22 c CA 0.186 56.556 56.329 0.067 0.000 1.260 22 c CB 0.298 42.708 42.510 -0.166 0.000 1.755 22 c HN 1.215 nan 8.230 nan 0.000 0.475 23 T N 2.826 117.470 114.554 0.150 0.000 2.948 23 T HA 0.937 5.289 4.350 0.002 0.000 0.285 23 T C -0.189 174.574 174.700 0.106 0.000 1.019 23 T CA -0.174 62.007 62.100 0.135 0.000 1.013 23 T CB 1.860 70.754 68.868 0.042 0.000 1.117 23 T HN 1.918 nan 8.240 nan 0.000 0.533 24 A N 0.313 123.068 122.820 -0.109 0.000 2.594 24 A HA 0.764 5.085 4.320 0.002 0.000 0.295 24 A C -0.606 176.831 177.584 -0.244 0.000 1.071 24 A CA -0.837 51.065 52.037 -0.225 0.000 0.685 24 A CB 1.709 20.375 19.000 -0.557 0.000 1.285 24 A HN 0.966 nan 8.150 nan 0.000 0.405 25 S N 0.018 115.590 115.700 -0.213 0.000 2.605 25 S HA 0.565 5.037 4.470 0.002 0.000 0.308 25 S C 0.786 175.257 174.600 -0.215 0.000 1.113 25 S CA 0.849 58.940 58.200 -0.182 0.000 1.049 25 S CB 0.661 63.782 63.200 -0.132 0.000 1.001 25 S HN 2.689 nan 8.310 nan 0.000 0.480 26 G N 3.872 112.557 108.800 -0.191 0.000 2.179 26 G HA2 -0.184 3.778 3.960 0.002 0.000 0.260 26 G HA3 -0.184 3.778 3.960 0.002 0.000 0.260 26 G C -0.087 174.704 174.900 -0.181 0.000 0.977 26 G CA 0.371 45.367 45.100 -0.174 0.000 0.641 26 G HN 0.749 nan 8.290 nan 0.000 0.533 27 I N 1.122 121.554 120.570 -0.229 0.000 2.499 27 I HA 0.359 4.531 4.170 0.002 0.000 0.288 27 I C -0.332 175.654 176.117 -0.218 0.000 1.048 27 I CA -0.720 60.478 61.300 -0.170 0.000 1.062 27 I CB 2.359 40.221 38.000 -0.230 0.000 1.238 27 I HN -0.025 nan 8.210 nan 0.000 0.426 28 T N 6.326 120.896 114.554 0.026 0.000 2.910 28 T HA 0.324 4.676 4.350 0.002 0.000 0.323 28 T C 1.212 176.012 174.700 0.167 0.000 1.091 28 T CA -0.261 61.823 62.100 -0.028 0.000 0.960 28 T CB -0.017 68.835 68.868 -0.026 0.000 1.024 28 T HN 0.340 nan 8.240 nan 0.000 0.509 29 F N 1.578 121.606 119.950 0.131 0.000 2.111 29 F HA -0.222 4.306 4.527 0.002 0.000 0.300 29 F C 2.337 178.206 175.800 0.116 0.000 1.088 29 F CA 0.386 58.476 58.000 0.149 0.000 1.243 29 F CB -0.315 38.721 39.000 0.059 0.000 0.996 29 F HN 0.497 nan 8.300 nan 0.000 0.483 35 I N 3.837 124.558 120.570 0.253 0.000 2.281 35 I HA 0.195 4.366 4.170 0.002 0.000 0.293 35 I C -0.621 175.571 176.117 0.126 0.000 1.085 35 I CA -0.060 61.328 61.300 0.146 0.000 1.257 35 I CB 0.128 38.170 38.000 0.071 0.000 1.430 35 I HN 0.254 nan 8.210 nan 0.000 0.489 36 M N 4.351 124.012 119.600 0.101 0.000 2.274 36 M HA 0.411 4.892 4.480 0.002 0.000 0.344 36 M C 0.025 176.329 176.300 0.007 0.000 1.161 36 M CA 0.069 55.364 55.300 -0.009 0.000 1.126 36 M CB 1.337 33.850 32.600 -0.145 0.000 1.522 36 M HN 0.371 nan 8.290 nan 0.000 0.461 37 S N 0.916 116.589 115.700 -0.046 0.000 2.661 37 S HA 0.711 5.183 4.470 0.002 0.000 0.285 37 S C -1.731 172.850 174.600 -0.031 0.000 1.138 37 S CA -0.758 57.501 58.200 0.098 0.000 0.855 37 S CB 1.709 65.048 63.200 0.232 0.000 1.136 37 S HN 0.660 nan 8.310 nan 0.000 0.484 38 W N 1.219 122.632 121.300 0.187 0.000 2.785 38 W HA 0.676 5.338 4.660 0.002 0.000 0.333 38 W C -0.604 176.031 176.519 0.193 0.000 1.062 38 W CA -0.594 56.861 57.345 0.183 0.000 1.233 38 W CB 1.653 31.223 29.460 0.182 0.000 1.413 38 W HN 0.614 nan 8.180 nan 0.000 0.489 39 V N 0.771 120.947 119.914 0.437 0.000 3.130 39 V HA 0.854 4.976 4.120 0.002 0.000 0.310 39 V C -0.810 175.385 176.094 0.169 0.000 1.158 39 V CA -1.554 60.905 62.300 0.265 0.000 1.029 39 V CB 2.060 33.991 31.823 0.180 0.000 1.057 39 V HN 0.704 nan 8.190 nan 0.000 0.436 40 R N 1.579 122.078 120.500 -0.001 0.000 2.707 40 R HA 0.793 5.134 4.340 0.002 0.000 0.272 40 R C -1.599 174.653 176.300 -0.080 0.000 1.011 40 R CA -0.785 55.196 56.100 -0.198 0.000 0.893 40 R CB 2.210 32.039 30.300 -0.785 0.000 1.233 40 R HN 0.977 nan 8.270 nan 0.000 0.464 41 Q N 2.080 121.854 119.800 -0.043 0.000 2.305 41 Q HA 0.459 4.801 4.340 0.002 0.000 0.271 41 Q C -1.328 174.663 176.000 -0.015 0.000 1.046 41 Q CA -1.031 54.769 55.803 -0.004 0.000 0.798 41 Q CB 1.976 30.746 28.738 0.053 0.000 1.286 41 Q HN 0.486 nan 8.270 nan 0.000 0.435 42 I N 4.357 124.919 120.570 -0.012 0.000 2.428 42 I HA 0.227 4.399 4.170 0.002 0.000 0.289 42 I C -1.603 174.520 176.117 0.010 0.000 1.019 42 I CA -2.487 58.815 61.300 0.003 0.000 1.351 42 I CB 1.147 39.154 38.000 0.011 0.000 1.412 42 I HN 0.624 nan 8.210 nan 0.000 0.513 43 P HA -0.264 nan 4.420 nan 0.000 0.219 43 P C 1.349 178.657 177.300 0.013 0.000 1.151 43 P CA 1.089 64.195 63.100 0.011 0.000 0.850 43 P CB 0.130 31.832 31.700 0.003 0.000 0.784 44 E N -0.201 120.008 120.200 0.016 0.000 2.333 44 E HA -0.208 4.143 4.350 0.002 0.000 0.200 44 E C 0.012 176.617 176.600 0.008 0.000 1.010 44 E CA 1.109 57.518 56.400 0.015 0.000 0.841 44 E CB -0.215 29.495 29.700 0.018 0.000 0.757 44 E HN -0.002 nan 8.360 nan 0.000 0.508 45 K N -0.755 119.647 120.400 0.003 0.000 5.402 45 K HA -0.216 4.106 4.320 0.002 0.000 0.866 45 K C -0.285 176.307 176.600 -0.014 0.000 2.559 45 K CA 0.979 57.261 56.287 -0.007 0.000 1.526 45 K CB -0.888 31.607 32.500 -0.008 0.000 2.543 45 K HN 0.459 nan 8.250 nan 0.000 0.241 46 R N 0.062 120.544 120.500 -0.030 0.000 1.245 46 R HA -0.122 4.219 4.340 0.002 0.000 0.421 46 R C -0.726 175.553 176.300 -0.036 0.000 1.297 46 R CA 0.236 56.315 56.100 -0.035 0.000 0.855 46 R CB -0.921 29.368 30.300 -0.018 0.000 2.846 46 R HN 0.467 nan 8.270 nan 0.000 0.507 47 L N 3.416 124.602 121.223 -0.062 0.000 2.483 47 L HA 0.124 4.466 4.340 0.002 0.000 0.276 47 L C 0.849 177.719 176.870 -0.000 0.000 1.213 47 L CA 0.732 55.539 54.840 -0.054 0.000 0.843 47 L CB 0.601 42.592 42.059 -0.113 0.000 1.107 47 L HN 0.582 nan 8.230 nan 0.000 0.487 48 E N 1.992 122.207 120.200 0.025 0.000 2.218 48 E HA 0.120 4.471 4.350 0.002 0.000 0.263 48 E C -1.359 175.334 176.600 0.155 0.000 0.879 48 E CA -0.855 55.589 56.400 0.074 0.000 0.762 48 E CB 1.241 30.956 29.700 0.026 0.000 1.166 48 E HN 0.434 nan 8.360 nan 0.000 0.415 49 W N 5.442 126.755 121.300 0.021 0.000 2.210 49 W HA 0.144 4.805 4.660 0.003 0.000 0.330 49 W C -0.418 176.169 176.519 0.114 0.000 1.334 49 W CA 0.001 57.384 57.345 0.062 0.000 1.227 49 W CB 0.854 30.342 29.460 0.046 0.000 1.178 49 W HN 0.370 nan 8.180 nan 0.000 0.560 50 V N 4.471 124.228 119.914 -0.262 0.000 3.219 50 V HA 0.515 4.636 4.120 0.002 0.000 0.240 50 V C 0.607 176.424 176.094 -0.462 0.000 1.222 50 V CA 0.745 62.903 62.300 -0.237 0.000 1.181 50 V CB -0.500 31.439 31.823 0.192 0.000 0.941 50 V HN 0.798 nan 8.190 nan 0.000 0.471 51 A N -1.011 121.522 122.820 -0.478 0.000 2.569 51 A HA 0.735 5.056 4.320 0.002 0.000 0.292 51 A C -0.966 176.782 177.584 0.274 0.000 1.032 51 A CA -0.206 51.694 52.037 -0.228 0.000 0.669 51 A CB 1.311 20.383 19.000 0.121 0.000 1.290 51 A HN 0.031 nan 8.150 nan 0.000 0.422 52 S N -0.224 115.677 115.700 0.335 0.000 2.564 52 S HA 0.819 5.291 4.470 0.002 0.000 0.274 52 S C -1.252 173.519 174.600 0.286 0.000 1.124 52 S CA -0.390 58.046 58.200 0.393 0.000 0.869 52 S CB 1.736 65.214 63.200 0.463 0.000 1.105 52 S HN 1.250 nan 8.310 nan 0.000 0.472 53 I N 2.464 123.178 120.570 0.239 0.000 2.548 53 I HA 0.438 4.610 4.170 0.002 0.000 0.287 53 I C 0.122 176.366 176.117 0.211 0.000 1.103 53 I CA -0.289 61.139 61.300 0.214 0.000 1.049 53 I CB 1.640 39.729 38.000 0.149 0.000 1.232 53 I HN 0.812 nan 8.210 nan 0.000 0.429 54 S N 4.067 119.922 115.700 0.259 0.000 2.626 54 S HA 0.132 4.604 4.470 0.002 0.000 0.257 54 S C 1.132 175.816 174.600 0.140 0.000 1.288 54 S CA 0.168 58.489 58.200 0.201 0.000 0.980 54 S CB 1.540 64.887 63.200 0.244 0.000 0.975 54 S HN 0.705 nan 8.310 nan 0.000 0.577 55 S N 0.297 116.062 115.700 0.108 0.000 2.382 55 S HA 0.031 4.502 4.470 0.002 0.000 0.228 55 S C 1.769 176.410 174.600 0.069 0.000 1.027 55 S CA 1.179 59.423 58.200 0.073 0.000 0.991 55 S CB -1.263 61.955 63.200 0.031 0.000 0.823 55 S HN 0.958 nan 8.310 nan 0.000 0.469 56 G N -0.787 108.059 108.800 0.076 0.000 2.956 56 G HA2 0.366 4.327 3.960 0.002 0.000 0.207 56 G HA3 0.366 4.327 3.960 0.002 0.000 0.207 56 G C 0.990 175.931 174.900 0.069 0.000 1.162 56 G CA 0.385 45.524 45.100 0.065 0.000 0.796 56 G HN 1.010 nan 8.290 nan 0.000 0.527 57 G N -0.229 108.623 108.800 0.085 0.000 2.159 57 G HA2 -0.260 3.702 3.960 0.002 0.000 0.256 57 G HA3 -0.260 3.702 3.960 0.002 0.000 0.256 57 G C 0.357 175.295 174.900 0.063 0.000 0.977 57 G CA 0.041 45.190 45.100 0.081 0.000 0.652 57 G HN 0.310 nan 8.290 nan 0.000 0.531 58 I N 2.468 123.076 120.570 0.063 0.000 2.556 58 I HA 0.318 4.489 4.170 0.002 0.000 0.284 58 I C 1.239 177.294 176.117 -0.104 0.000 1.114 58 I CA 0.508 61.783 61.300 -0.042 0.000 1.418 58 I CB 0.304 38.275 38.000 -0.049 0.000 1.394 58 I HN 0.337 nan 8.210 nan 0.000 0.552 59 T N 4.128 118.539 114.554 -0.238 0.000 2.867 59 T HA 0.651 5.003 4.350 0.002 0.000 0.282 59 T C -0.799 173.570 174.700 -0.551 0.000 1.000 59 T CA -0.603 61.338 62.100 -0.265 0.000 1.042 59 T CB 1.172 69.968 68.868 -0.120 0.000 0.973 59 T HN 0.279 nan 8.240 nan 0.000 0.465 60 Y N 0.793 120.933 120.300 -0.265 0.000 2.462 60 Y HA 0.657 5.208 4.550 0.002 0.000 0.346 60 Y C -0.895 174.793 175.900 -0.353 0.000 0.976 60 Y CA -1.290 56.788 58.100 -0.036 0.000 1.044 60 Y CB 1.905 40.551 38.460 0.310 0.000 1.230 60 Y HN 0.705 nan 8.280 nan 0.000 0.455 61 Y N 2.148 122.574 120.300 0.210 0.000 2.544 61 Y HA 0.537 5.088 4.550 0.002 0.000 0.342 61 Y C -2.575 173.213 175.900 -0.186 0.000 1.062 61 Y CA -2.458 55.519 58.100 -0.206 0.000 1.023 61 Y CB 2.000 40.394 38.460 -0.110 0.000 1.308 61 Y HN 0.365 nan 8.280 nan 0.000 0.457 62 P HA 0.171 nan 4.420 nan 0.000 0.278 62 P C -0.226 177.071 177.300 -0.004 0.000 1.258 62 P CA -0.273 62.833 63.100 0.010 0.000 0.811 62 P CB 1.555 33.235 31.700 -0.033 0.000 1.063 63 D N 0.252 120.675 120.400 0.039 0.000 2.158 63 D HA -0.166 4.476 4.640 0.002 0.000 0.197 63 D C 1.906 178.159 176.300 -0.078 0.000 0.995 63 D CA 1.994 55.989 54.000 -0.008 0.000 0.846 63 D CB -0.588 40.220 40.800 0.013 0.000 0.941 63 D HN 0.488 nan 8.370 nan 0.000 0.456 64 S N 0.198 115.843 115.700 -0.092 0.000 2.440 64 S HA -0.170 4.302 4.470 0.002 0.000 0.240 64 S C 1.853 176.278 174.600 -0.291 0.000 1.014 64 S CA 1.692 59.802 58.200 -0.150 0.000 0.980 64 S CB -0.271 62.855 63.200 -0.123 0.000 0.775 64 S HN 0.281 nan 8.310 nan 0.000 0.499 65 V N -3.995 115.703 119.914 -0.360 0.000 3.392 65 V HA 0.716 4.838 4.120 0.002 0.000 0.294 65 V C 2.015 177.853 176.094 -0.427 0.000 1.561 65 V CA 0.176 62.099 62.300 -0.629 0.000 1.056 65 V CB -0.668 30.494 31.823 -1.102 0.000 0.882 65 V HN 0.384 nan 8.190 nan 0.000 0.440 66 A N 1.997 124.662 122.820 -0.260 0.000 1.968 66 A HA -0.219 4.102 4.320 0.002 0.000 0.227 66 A C 2.077 179.474 177.584 -0.312 0.000 1.381 66 A CA 2.972 54.879 52.037 -0.216 0.000 0.697 66 A CB -1.271 17.678 19.000 -0.085 0.000 0.836 66 A HN 1.385 nan 8.150 nan 0.000 0.497 67 G N -2.991 105.667 108.800 -0.236 0.000 3.377 67 G HA2 0.347 4.309 3.960 0.002 0.000 0.257 67 G HA3 0.347 4.309 3.960 0.002 0.000 0.257 67 G C 1.235 176.043 174.900 -0.153 0.000 1.038 67 G CA 0.408 45.392 45.100 -0.192 0.000 0.809 67 G HN 0.513 nan 8.290 nan 0.000 0.526 68 R N -0.804 119.605 120.500 -0.151 0.000 2.287 68 R HA 0.332 4.673 4.340 0.002 0.000 0.197 68 R C -0.047 176.406 176.300 0.254 0.000 0.900 68 R CA -0.070 56.038 56.100 0.014 0.000 1.052 68 R CB 0.468 30.773 30.300 0.008 0.000 1.117 68 R HN 0.291 nan 8.270 nan 0.000 0.568 69 F N 0.898 120.696 119.950 -0.254 0.000 2.422 69 F HA 0.365 4.894 4.527 0.002 0.000 0.333 69 F C 0.093 175.726 175.800 -0.278 0.000 1.095 69 F CA -0.870 56.998 58.000 -0.219 0.000 1.038 69 F CB 2.214 41.136 39.000 -0.130 0.000 1.156 69 F HN -0.239 nan 8.300 nan 0.000 0.483 70 T N 4.346 118.934 114.554 0.058 0.000 2.890 70 T HA 0.331 4.683 4.350 0.002 0.000 0.295 70 T C -0.630 174.206 174.700 0.228 0.000 0.993 70 T CA -0.403 61.780 62.100 0.137 0.000 0.979 70 T CB 1.301 70.194 68.868 0.042 0.000 0.967 70 T HN 0.420 nan 8.240 nan 0.000 0.441 71 I N 3.915 124.739 120.570 0.423 0.000 2.396 71 I HA 0.657 4.828 4.170 0.002 0.000 0.292 71 I C 0.051 176.338 176.117 0.282 0.000 0.999 71 I CA 0.116 61.617 61.300 0.335 0.000 1.310 71 I CB 0.648 38.857 38.000 0.349 0.000 1.404 71 I HN 0.767 nan 8.210 nan 0.000 0.496 72 S N 7.304 123.182 115.700 0.297 0.000 2.638 72 S HA 0.673 5.145 4.470 0.002 0.000 0.274 72 S C -0.884 173.897 174.600 0.302 0.000 1.157 72 S CA -0.976 57.381 58.200 0.261 0.000 0.826 72 S CB 2.096 65.428 63.200 0.220 0.000 1.139 72 S HN 0.843 nan 8.310 nan 0.000 0.474 73 R N 0.367 121.020 120.500 0.255 0.000 2.604 73 R HA 0.427 4.769 4.340 0.002 0.000 0.281 73 R C -2.225 174.220 176.300 0.240 0.000 1.020 73 R CA -0.360 55.874 56.100 0.223 0.000 0.899 73 R CB 1.734 32.124 30.300 0.150 0.000 1.205 73 R HN 0.762 nan 8.270 nan 0.000 0.450 74 D N 3.239 123.794 120.400 0.259 0.000 2.467 74 D HA 0.147 4.788 4.640 0.002 0.000 0.220 74 D C -0.015 176.389 176.300 0.174 0.000 1.103 74 D CA -0.360 53.779 54.000 0.231 0.000 0.886 74 D CB 0.876 41.854 40.800 0.296 0.000 1.025 74 D HN 0.523 nan 8.370 nan 0.000 0.514 75 N N 2.489 121.273 118.700 0.141 0.000 2.272 75 N HA -0.117 4.624 4.740 0.002 0.000 0.185 75 N C 1.664 177.222 175.510 0.080 0.000 1.014 75 N CA 0.689 53.807 53.050 0.113 0.000 0.870 75 N CB 0.331 38.871 38.487 0.088 0.000 0.975 75 N HN 0.302 nan 8.380 nan 0.000 0.433 76 V N 0.676 120.636 119.914 0.077 0.000 2.302 76 V HA -0.068 4.053 4.120 0.002 0.000 0.243 76 V C 2.171 178.294 176.094 0.047 0.000 1.036 76 V CA 1.270 63.602 62.300 0.053 0.000 1.020 76 V CB -0.280 31.574 31.823 0.051 0.000 0.657 76 V HN 0.092 nan 8.190 nan 0.000 0.453 77 R N 0.114 120.656 120.500 0.069 0.000 2.299 77 R HA 0.103 4.444 4.340 0.002 0.000 0.197 77 R C 0.694 177.019 176.300 0.042 0.000 0.971 77 R CA 0.390 56.524 56.100 0.058 0.000 1.030 77 R CB -0.413 29.940 30.300 0.088 0.000 0.932 77 R HN 0.622 nan 8.270 nan 0.000 0.477 78 N N 0.124 118.862 118.700 0.064 0.000 2.681 78 N HA -0.187 4.555 4.740 0.002 0.000 0.259 78 N C -1.542 174.068 175.510 0.167 0.000 1.066 78 N CA 0.614 53.697 53.050 0.054 0.000 0.717 78 N CB -0.848 37.560 38.487 -0.131 0.000 0.885 78 N HN 0.230 nan 8.380 nan 0.000 0.547 79 I N 0.707 121.418 120.570 0.236 0.000 2.582 79 I HA 0.374 4.546 4.170 0.002 0.000 0.292 79 I C -0.169 175.884 176.117 -0.108 0.000 1.066 79 I CA -0.864 60.486 61.300 0.083 0.000 1.053 79 I CB 1.897 39.778 38.000 -0.198 0.000 1.241 79 I HN 0.069 nan 8.210 nan 0.000 0.421 80 L N 6.273 127.326 121.223 -0.283 0.000 2.307 80 L HA 0.551 4.892 4.340 0.002 0.000 0.284 80 L C -1.436 175.352 176.870 -0.137 0.000 1.023 80 L CA -0.432 54.213 54.840 -0.324 0.000 0.810 80 L CB 1.521 43.134 42.059 -0.743 0.000 1.231 80 L HN 0.539 nan 8.230 nan 0.000 0.423 81 Y N 4.097 124.584 120.300 0.313 0.000 2.562 81 Y HA 0.494 5.046 4.550 0.002 0.000 0.343 81 Y C -0.241 175.800 175.900 0.234 0.000 1.025 81 Y CA -0.909 57.362 58.100 0.286 0.000 1.082 81 Y CB 2.282 40.815 38.460 0.121 0.000 1.264 81 Y HN 0.305 nan 8.280 nan 0.000 0.478 82 L N 3.457 124.675 121.223 -0.009 0.000 2.529 82 L HA 0.346 4.688 4.340 0.002 0.000 0.260 82 L C -1.372 175.245 176.870 -0.422 0.000 0.997 82 L CA -0.604 53.934 54.840 -0.504 0.000 0.885 82 L CB 1.363 42.451 42.059 -1.618 0.000 1.185 82 L HN 0.755 nan 8.230 nan 0.000 0.442 83 Q N 4.974 124.621 119.800 -0.255 0.000 2.337 83 Q HA 0.463 4.805 4.340 0.002 0.000 0.255 83 Q C -1.141 174.630 176.000 -0.383 0.000 0.997 83 Q CA 0.314 55.961 55.803 -0.260 0.000 0.925 83 Q CB 1.000 29.653 28.738 -0.142 0.000 1.212 83 Q HN 0.636 nan 8.270 nan 0.000 0.436 84 M N 2.220 121.509 119.600 -0.518 0.000 2.404 84 M HA 0.563 5.045 4.480 0.002 0.000 0.338 84 M C -0.539 175.606 176.300 -0.259 0.000 1.150 84 M CA -0.523 54.370 55.300 -0.679 0.000 1.016 84 M CB 2.133 34.117 32.600 -1.026 0.000 1.672 84 M HN 0.562 nan 8.290 nan 0.000 0.448 85 S N -0.041 115.634 115.700 -0.042 0.000 2.618 85 S HA 0.430 4.901 4.470 0.002 0.000 0.277 85 S C -0.369 174.272 174.600 0.068 0.000 1.138 85 S CA -0.784 57.414 58.200 -0.003 0.000 0.844 85 S CB 1.958 65.149 63.200 -0.015 0.000 1.127 85 S HN 0.786 nan 8.310 nan 0.000 0.474 86 S N 0.602 116.317 115.700 0.025 0.000 3.559 86 S HA -0.157 4.314 4.470 0.002 0.000 0.369 86 S C 0.110 174.747 174.600 0.060 0.000 0.987 86 S CA 0.162 58.378 58.200 0.028 0.000 1.187 86 S CB -1.668 61.541 63.200 0.015 0.000 0.914 86 S HN 0.552 nan 8.310 nan 0.000 0.480 87 L N 0.646 121.907 121.223 0.063 0.000 2.525 87 L HA 0.173 4.514 4.340 0.002 0.000 0.278 87 L C 0.984 177.896 176.870 0.070 0.000 1.218 87 L CA 0.628 55.524 54.840 0.093 0.000 0.878 87 L CB 0.285 42.367 42.059 0.039 0.000 1.127 87 L HN 0.289 nan 8.230 nan 0.000 0.492 88 R N 0.327 120.880 120.500 0.087 0.000 2.832 88 R HA 0.245 4.586 4.340 0.002 0.000 0.271 88 R C 1.165 177.509 176.300 0.074 0.000 0.996 88 R CA -0.037 56.098 56.100 0.059 0.000 0.977 88 R CB 1.700 32.021 30.300 0.035 0.000 1.168 88 R HN 0.709 nan 8.270 nan 0.000 0.482 89 S N 0.651 116.387 115.700 0.060 0.000 2.374 89 S HA -0.270 4.202 4.470 0.002 0.000 0.227 89 S C 1.284 175.932 174.600 0.080 0.000 1.037 89 S CA 1.732 59.974 58.200 0.071 0.000 1.024 89 S CB -0.440 62.794 63.200 0.057 0.000 0.861 89 S HN 0.822 nan 8.310 nan 0.000 0.456 90 E N 1.155 121.393 120.200 0.064 0.000 2.515 90 E HA -0.121 4.231 4.350 0.002 0.000 0.201 90 E C 0.466 177.119 176.600 0.088 0.000 1.071 90 E CA 0.958 57.394 56.400 0.060 0.000 0.880 90 E CB -0.334 29.386 29.700 0.033 0.000 0.828 90 E HN 0.472 nan 8.360 nan 0.000 0.540 91 D N 1.179 121.660 120.400 0.134 0.000 2.350 91 D HA 0.002 4.643 4.640 0.002 0.000 0.213 91 D C -0.036 176.436 176.300 0.286 0.000 1.031 91 D CA 0.373 54.519 54.000 0.243 0.000 0.861 91 D CB 0.255 41.244 40.800 0.314 0.000 0.926 91 D HN 0.047 nan 8.370 nan 0.000 0.520 92 T N 1.543 116.209 114.554 0.187 0.000 2.867 92 T HA 0.429 4.781 4.350 0.002 0.000 0.297 92 T C 0.282 175.077 174.700 0.157 0.000 0.989 92 T CA 0.150 62.355 62.100 0.175 0.000 1.159 92 T CB 0.850 69.793 68.868 0.125 0.000 0.928 92 T HN 0.183 nan 8.240 nan 0.000 0.538 93 A N 3.388 126.326 122.820 0.197 0.000 2.361 93 A HA 0.547 4.868 4.320 0.002 0.000 0.297 93 A C -1.780 175.869 177.584 0.110 0.000 1.036 93 A CA -0.862 51.219 52.037 0.074 0.000 0.589 93 A CB 0.523 19.468 19.000 -0.091 0.000 1.418 93 A HN 0.682 nan 8.150 nan 0.000 0.539 94 L N 1.238 122.450 121.223 -0.019 0.000 2.264 94 L HA 0.547 4.888 4.340 0.002 0.000 0.289 94 L C -1.447 175.327 176.870 -0.160 0.000 1.044 94 L CA -0.496 54.303 54.840 -0.068 0.000 0.807 94 L CB 0.675 42.650 42.059 -0.141 0.000 1.192 94 L HN 0.715 nan 8.230 nan 0.000 0.425 95 Y N 3.721 123.932 120.300 -0.148 0.000 2.320 95 Y HA 0.368 4.920 4.550 0.002 0.000 0.334 95 Y C -0.526 175.383 175.900 0.014 0.000 1.055 95 Y CA -0.213 57.901 58.100 0.024 0.000 1.143 95 Y CB 0.994 39.487 38.460 0.054 0.000 1.193 95 Y HN 0.336 nan 8.280 nan 0.000 0.477 96 Y N 1.120 121.640 120.300 0.367 0.000 2.468 96 Y HA 0.458 5.010 4.550 0.003 0.000 0.342 96 Y C -0.139 175.866 175.900 0.175 0.000 1.021 96 Y CA -1.055 57.201 58.100 0.260 0.000 1.079 96 Y CB 1.533 40.050 38.460 0.094 0.000 1.226 96 Y HN 0.608 nan 8.280 nan 0.000 0.460 97 c N 3.128 121.764 118.600 0.059 0.000 2.369 97 c HA 0.919 5.491 4.570 0.002 0.000 0.358 97 c C -0.192 173.832 174.090 -0.111 0.000 1.274 97 c CA -0.210 55.807 56.329 -0.520 0.000 1.935 97 c CB -1.428 40.741 42.510 -0.569 0.000 2.431 97 c HN 0.841 nan 8.230 nan 0.000 0.545 98 A N 6.208 128.933 122.820 -0.158 0.000 2.488 98 A HA 0.740 5.062 4.320 0.002 0.000 0.298 98 A C -0.729 176.853 177.584 -0.002 0.000 1.044 98 A CA -0.496 51.565 52.037 0.041 0.000 0.693 98 A CB 1.112 20.199 19.000 0.144 0.000 1.272 98 A HN 0.787 nan 8.150 nan 0.000 0.402 99 R N 2.263 122.789 120.500 0.044 0.000 2.522 99 R HA 0.320 4.661 4.340 0.002 0.000 0.290 99 R C 0.889 177.180 176.300 -0.016 0.000 1.216 99 R CA 0.251 56.332 56.100 -0.031 0.000 1.250 99 R CB 0.281 30.523 30.300 -0.096 0.000 1.143 99 R HN 0.977 nan 8.270 nan 0.000 0.553 100 G N 2.207 111.007 108.800 0.000 0.000 2.572 100 G HA2 -0.115 3.847 3.960 0.002 0.000 0.216 100 G HA3 -0.115 3.847 3.960 0.002 0.000 0.216 100 G C 0.350 175.233 174.900 -0.028 0.000 1.133 100 G CA -0.040 45.062 45.100 0.004 0.000 0.791 100 G HN 0.518 nan 8.290 nan 0.000 0.538 101 Q N -0.239 119.540 119.800 -0.034 0.000 2.364 101 Q HA 0.403 4.744 4.340 0.002 0.000 0.267 101 Q C 1.379 177.357 176.000 -0.037 0.000 0.999 101 Q CA 0.411 56.206 55.803 -0.013 0.000 0.886 101 Q CB 0.998 29.774 28.738 0.064 0.000 1.243 101 Q HN 0.311 nan 8.270 nan 0.000 0.415 102 G N 2.311 111.096 108.800 -0.025 0.000 2.620 102 G HA2 -0.368 3.594 3.960 0.002 0.000 0.315 102 G HA3 -0.368 3.594 3.960 0.002 0.000 0.315 102 G C -0.049 174.799 174.900 -0.087 0.000 1.179 102 G CA 0.249 45.325 45.100 -0.039 0.000 0.971 102 G HN 0.601 nan 8.290 nan 0.000 0.544 103 R N 2.543 122.960 120.500 -0.140 0.000 2.204 103 R HA 0.452 4.794 4.340 0.002 0.000 0.341 103 R C -2.540 173.548 176.300 -0.353 0.000 1.035 103 R CA -1.712 54.233 56.100 -0.259 0.000 0.887 103 R CB 0.725 30.822 30.300 -0.339 0.000 1.114 103 R HN 0.232 nan 8.270 nan 0.000 0.473 104 P HA 0.045 nan 4.420 nan 0.000 0.268 104 P C -1.348 175.710 177.300 -0.403 0.000 1.204 104 P CA 0.309 63.315 63.100 -0.157 0.000 0.768 104 P CB 0.245 31.995 31.700 0.084 0.000 0.842 105 Y N 2.492 122.690 120.300 -0.171 0.000 2.462 105 Y HA 0.626 5.177 4.550 0.002 0.000 0.346 105 Y C -0.302 175.541 175.900 -0.094 0.000 0.976 105 Y CA 0.066 57.978 58.100 -0.315 0.000 1.044 105 Y CB 1.490 39.818 38.460 -0.220 0.000 1.230 105 Y HN 0.524 nan 8.280 nan 0.000 0.455 106 W N 0.851 122.234 121.300 0.138 0.000 3.075 106 W HA 0.850 5.511 4.660 0.002 0.000 0.334 106 W C -0.472 176.124 176.519 0.128 0.000 1.243 106 W CA -1.873 55.520 57.345 0.079 0.000 1.170 106 W CB 0.374 29.822 29.460 -0.020 0.000 1.452 106 W HN 0.756 nan 8.180 nan 0.000 0.572 107 G N 0.322 109.400 108.800 0.464 0.000 2.508 107 G HA2 0.253 4.214 3.960 0.002 0.000 0.278 107 G HA3 0.253 4.214 3.960 0.002 0.000 0.278 107 G C 0.199 175.398 174.900 0.499 0.000 1.389 107 G CA -0.439 44.871 45.100 0.350 0.000 1.050 107 G HN 0.540 nan 8.290 nan 0.000 0.522 108 Q N -0.469 119.518 119.800 0.312 0.000 2.389 108 Q HA 0.192 4.533 4.340 0.002 0.000 0.204 108 Q C 1.263 177.384 176.000 0.201 0.000 0.944 108 Q CA 0.915 56.892 55.803 0.289 0.000 0.908 108 Q CB 0.059 28.890 28.738 0.156 0.000 1.002 108 Q HN 1.126 nan 8.270 nan 0.000 0.493 109 G N 0.381 109.218 108.800 0.062 0.000 2.692 109 G HA2 -0.171 3.791 3.960 0.002 0.000 0.686 109 G HA3 -0.171 3.791 3.960 0.002 0.000 0.686 109 G C -0.790 174.032 174.900 -0.130 0.000 1.243 109 G CA -0.124 44.777 45.100 -0.331 0.000 0.782 109 G HN 0.104 nan 8.290 nan 0.000 0.625 110 T N 0.526 115.024 114.554 -0.093 0.000 2.881 110 T HA 0.565 4.916 4.350 0.002 0.000 0.290 110 T C -0.297 174.403 174.700 -0.001 0.000 1.000 110 T CA -0.457 61.634 62.100 -0.014 0.000 0.978 110 T CB 1.176 70.067 68.868 0.038 0.000 0.997 110 T HN 1.417 nan 8.240 nan 0.000 0.443 111 L N 6.175 127.391 121.223 -0.012 0.000 2.331 111 L HA 0.682 5.023 4.340 0.002 0.000 0.278 111 L C -0.899 175.979 176.870 0.014 0.000 1.106 111 L CA 0.070 54.917 54.840 0.013 0.000 0.824 111 L CB 1.030 43.078 42.059 -0.018 0.000 1.142 111 L HN 0.461 nan 8.230 nan 0.000 0.443 112 V N 4.408 124.361 119.914 0.066 0.000 2.376 112 V HA 0.418 4.539 4.120 0.002 0.000 0.287 112 V C -0.211 175.920 176.094 0.063 0.000 1.015 112 V CA -0.493 61.810 62.300 0.005 0.000 0.834 112 V CB 1.650 33.391 31.823 -0.137 0.000 1.001 112 V HN 0.853 nan 8.190 nan 0.000 0.428 113 T N 4.630 119.210 114.554 0.045 0.000 2.756 113 T HA 0.413 4.764 4.350 0.002 0.000 0.290 113 T C -0.138 174.623 174.700 0.101 0.000 0.985 113 T CA -0.302 61.849 62.100 0.085 0.000 0.955 113 T CB 1.388 70.308 68.868 0.086 0.000 0.930 113 T HN 0.294 nan 8.240 nan 0.000 0.451 114 V N 3.817 123.798 119.914 0.112 0.000 2.270 114 V HA 0.569 4.691 4.120 0.002 0.000 0.263 114 V C 0.260 176.426 176.094 0.120 0.000 1.066 114 V CA -0.209 62.148 62.300 0.096 0.000 0.857 114 V CB 0.421 32.296 31.823 0.086 0.000 1.099 114 V HN 0.896 nan 8.190 nan 0.000 0.476 115 S N 3.027 118.804 115.700 0.130 0.000 2.651 115 S HA 0.808 5.280 4.470 0.002 0.000 0.279 115 S C 0.672 175.292 174.600 0.033 0.000 1.148 115 S CA 0.329 58.602 58.200 0.121 0.000 0.837 115 S CB 2.253 65.624 63.200 0.285 0.000 1.138 115 S HN 0.634 nan 8.310 nan 0.000 0.478 116 A N 1.204 124.004 122.820 -0.034 0.000 2.085 116 A HA 0.731 5.053 4.320 0.002 0.000 0.208 116 A C 1.097 178.590 177.584 -0.153 0.000 1.191 116 A CA 0.711 52.706 52.037 -0.069 0.000 0.799 116 A CB -0.905 18.061 19.000 -0.058 0.000 0.877 116 A HN 1.355 nan 8.150 nan 0.000 0.473 117 A N 1.030 123.675 122.820 -0.291 0.000 2.561 117 A HA 0.308 4.629 4.320 0.002 0.000 0.234 117 A C 0.138 177.436 177.584 -0.478 0.000 1.055 117 A CA 0.147 51.884 52.037 -0.499 0.000 0.756 117 A CB -0.136 18.300 19.000 -0.939 0.000 0.986 117 A HN 0.464 nan 8.150 nan 0.000 0.505 118 K N 1.377 121.583 120.400 -0.324 0.000 2.322 118 K HA 0.227 4.549 4.320 0.002 0.000 0.283 118 K C 0.487 177.021 176.600 -0.109 0.000 1.042 118 K CA 0.028 56.218 56.287 -0.162 0.000 0.958 118 K CB 0.765 33.212 32.500 -0.088 0.000 0.984 118 K HN 0.755 nan 8.250 nan 0.000 0.473 119 T N 1.870 116.464 114.554 0.067 0.000 2.930 119 T HA 0.093 4.445 4.350 0.002 0.000 0.306 119 T C -0.187 174.635 174.700 0.203 0.000 1.045 119 T CA -0.146 62.115 62.100 0.268 0.000 1.134 119 T CB 0.242 69.277 68.868 0.278 0.000 0.961 119 T HN 0.744 nan 8.240 nan 0.000 0.545 120 T N 3.718 118.436 114.554 0.272 0.000 2.933 120 T HA 0.664 5.015 4.350 0.002 0.000 0.305 120 T C -3.111 171.681 174.700 0.153 0.000 1.092 120 T CA -1.664 60.540 62.100 0.173 0.000 1.008 120 T CB 2.034 70.974 68.868 0.120 0.000 1.102 120 T HN 0.481 nan 8.240 nan 0.000 0.469 121 P HA 0.339 nan 4.420 nan 0.000 0.272 121 P C -2.682 174.551 177.300 -0.112 0.000 1.240 121 P CA -1.379 61.700 63.100 -0.037 0.000 0.791 121 P CB -0.235 31.468 31.700 0.004 0.000 0.978 122 P HA 0.171 nan 4.420 nan 0.000 0.286 122 P C -0.667 176.529 177.300 -0.173 0.000 1.261 122 P CA -0.353 62.628 63.100 -0.199 0.000 0.821 122 P CB 0.787 32.208 31.700 -0.465 0.000 1.013 123 S N 1.225 116.825 115.700 -0.167 0.000 2.422 123 S HA 0.311 4.782 4.470 0.002 0.000 0.298 123 S C 0.114 174.387 174.600 -0.544 0.000 1.118 123 S CA -0.552 57.435 58.200 -0.356 0.000 1.083 123 S CB 0.365 63.354 63.200 -0.353 0.000 0.971 123 S HN 0.191 nan 8.310 nan 0.000 0.478 124 V N 5.134 124.743 119.914 -0.508 0.000 2.383 124 V HA 0.391 4.513 4.120 0.002 0.000 0.275 124 V C -1.137 174.699 176.094 -0.430 0.000 1.036 124 V CA -0.552 61.518 62.300 -0.384 0.000 0.889 124 V CB 0.257 31.945 31.823 -0.226 0.000 0.985 124 V HN 0.731 nan 8.190 nan 0.000 0.459 125 Y N 6.125 126.438 120.300 0.021 0.000 2.350 125 Y HA 0.512 5.063 4.550 0.001 0.000 0.338 125 Y C -2.154 173.776 175.900 0.049 0.000 0.961 125 Y CA -3.242 54.878 58.100 0.034 0.000 1.100 125 Y CB 1.977 40.464 38.460 0.045 0.000 1.179 125 Y HN 0.436 nan 8.280 nan 0.000 0.454 126 P HA 0.331 nan 4.420 nan 0.000 0.280 126 P C -1.006 176.403 177.300 0.182 0.000 1.244 126 P CA -0.272 62.927 63.100 0.165 0.000 0.784 126 P CB 1.517 33.291 31.700 0.124 0.000 0.913 127 A N 2.750 125.693 122.820 0.205 0.000 2.394 127 A HA 0.658 4.979 4.320 0.002 0.000 0.333 127 A C -0.090 177.614 177.584 0.200 0.000 1.397 127 A CA -0.593 51.554 52.037 0.184 0.000 0.884 127 A CB 0.048 19.161 19.000 0.188 0.000 1.147 127 A HN 0.626 nan 8.150 nan 0.000 0.505 128 A N 3.376 126.305 122.820 0.182 0.000 2.380 128 A HA 0.928 5.250 4.320 0.002 0.000 0.315 128 A C -2.615 175.064 177.584 0.159 0.000 1.101 128 A CA -1.718 50.453 52.037 0.223 0.000 0.771 128 A CB 0.548 19.707 19.000 0.265 0.000 1.287 128 A HN 0.626 nan 8.150 nan 0.000 0.436 129 P HA 0.168 nan 4.420 nan 0.000 0.265 129 P C 0.619 177.941 177.300 0.037 0.000 1.222 129 P CA 0.511 63.637 63.100 0.044 0.000 0.767 129 P CB 0.643 32.313 31.700 -0.050 0.000 0.801 130 G N 2.793 111.611 108.800 0.029 0.000 2.711 130 G HA2 0.144 4.106 3.960 0.002 0.000 0.186 130 G HA3 0.144 4.106 3.960 0.002 0.000 0.186 130 G C -0.266 174.637 174.900 0.005 0.000 1.635 130 G CA -0.120 44.995 45.100 0.025 0.000 1.065 130 G HN 0.784 nan 8.290 nan 0.000 0.545 131 C N -1.843 117.458 119.300 0.002 0.000 2.255 131 C HA 0.768 5.229 4.460 0.002 0.000 0.326 131 C C 0.812 175.794 174.990 -0.013 0.000 1.258 131 C CA -0.392 58.622 59.018 -0.006 0.000 1.676 131 C CB -0.121 27.619 27.740 -0.000 0.000 2.314 131 C HN 2.080 nan 8.230 nan 0.000 0.509 132 G N 3.617 112.403 108.800 -0.023 0.000 2.851 132 G HA2 0.045 4.006 3.960 0.002 0.000 0.272 132 G HA3 0.045 4.006 3.960 0.002 0.000 0.272 132 G C -1.019 173.865 174.900 -0.026 0.000 1.100 132 G CA -0.045 45.041 45.100 -0.024 0.000 1.197 132 G HN 0.986 nan 8.290 nan 0.000 0.561 133 D N -0.205 120.172 120.400 -0.039 0.000 2.837 133 D HA 0.398 5.039 4.640 0.002 0.000 0.220 133 D C 0.091 176.358 176.300 -0.055 0.000 1.236 133 D CA -0.149 53.828 54.000 -0.039 0.000 0.838 133 D CB 1.643 42.423 40.800 -0.034 0.000 1.647 133 D HN 0.228 nan 8.370 nan 0.000 0.486 134 T N 0.941 115.468 114.554 -0.044 0.000 2.765 134 T HA 0.279 4.631 4.350 0.002 0.000 0.284 134 T C 0.471 175.131 174.700 -0.067 0.000 0.946 134 T CA 0.615 62.686 62.100 -0.049 0.000 1.185 134 T CB -0.336 68.513 68.868 -0.032 0.000 0.887 134 T HN 0.539 nan 8.240 nan 0.000 0.532 135 T N 2.392 116.887 114.554 -0.097 0.000 2.541 135 T HA 0.824 5.176 4.350 0.002 0.000 0.222 135 T C 1.338 175.966 174.700 -0.120 0.000 0.819 135 T CA 0.219 62.235 62.100 -0.139 0.000 1.203 135 T CB 0.535 69.255 68.868 -0.248 0.000 1.640 135 T HN 1.214 nan 8.240 nan 0.000 0.507 136 G N 1.158 109.860 108.800 -0.163 0.000 2.595 136 G HA2 -0.310 3.651 3.960 0.002 0.000 0.297 136 G HA3 -0.310 3.651 3.960 0.002 0.000 0.297 136 G C 0.585 175.453 174.900 -0.053 0.000 1.181 136 G CA 0.625 45.661 45.100 -0.107 0.000 0.963 136 G HN 1.790 nan 8.290 nan 0.000 0.541 137 S N 1.364 117.044 115.700 -0.033 0.000 2.973 137 S HA 0.372 4.844 4.470 0.002 0.000 0.357 137 S C 0.634 175.229 174.600 -0.008 0.000 1.159 137 S CA 1.436 59.628 58.200 -0.013 0.000 1.423 137 S CB -1.446 61.746 63.200 -0.012 0.000 1.115 137 S HN 2.167 nan 8.310 nan 0.000 0.563 138 S N 1.668 117.372 115.700 0.007 0.000 3.209 138 S HA -0.138 4.333 4.470 0.002 0.000 0.787 138 S C -0.442 174.164 174.600 0.009 0.000 0.904 138 S CA 0.350 58.559 58.200 0.014 0.000 1.341 138 S CB -1.090 62.113 63.200 0.004 0.000 1.100 138 S HN 1.144 nan 8.310 nan 0.000 0.534 139 V N 4.477 124.412 119.914 0.036 0.000 2.815 139 V HA 0.805 4.926 4.120 0.002 0.000 0.314 139 V C 0.240 176.369 176.094 0.057 0.000 1.064 139 V CA -0.325 61.994 62.300 0.033 0.000 0.952 139 V CB 2.435 34.271 31.823 0.022 0.000 1.020 139 V HN 0.889 nan 8.190 nan 0.000 0.439 140 T N 7.305 121.890 114.554 0.051 0.000 2.753 140 T HA 0.565 4.917 4.350 0.002 0.000 0.297 140 T C -0.365 174.389 174.700 0.090 0.000 0.981 140 T CA -0.036 62.093 62.100 0.049 0.000 0.956 140 T CB 0.305 69.204 68.868 0.053 0.000 0.936 140 T HN 0.482 nan 8.240 nan 0.000 0.463 141 L N 2.336 123.595 121.223 0.061 0.000 2.322 141 L HA 0.939 5.281 4.340 0.002 0.000 0.269 141 L C 0.656 177.574 176.870 0.079 0.000 1.012 141 L CA -0.785 54.132 54.840 0.128 0.000 0.815 141 L CB 2.092 44.254 42.059 0.171 0.000 1.295 141 L HN 0.796 nan 8.230 nan 0.000 0.438 142 G N -0.096 108.885 108.800 0.301 0.000 2.559 142 G HA2 0.518 4.480 3.960 0.002 0.000 0.291 142 G HA3 0.518 4.480 3.960 0.002 0.000 0.291 142 G C -2.224 172.990 174.900 0.523 0.000 1.424 142 G CA -0.347 45.031 45.100 0.463 0.000 0.786 142 G HN 0.578 nan 8.290 nan 0.000 0.485 143 c N -0.010 118.891 118.600 0.502 0.000 2.441 143 c HA 0.687 5.258 4.570 0.002 0.000 0.318 143 c C -0.299 173.925 174.090 0.222 0.000 1.222 143 c CA -0.614 55.868 56.329 0.255 0.000 1.474 143 c CB 0.624 43.158 42.510 0.041 0.000 2.125 143 c HN 0.795 nan 8.230 nan 0.000 0.479 144 L N 4.734 126.075 121.223 0.198 0.000 2.275 144 L HA 0.752 5.093 4.340 0.002 0.000 0.288 144 L C -0.626 176.328 176.870 0.140 0.000 1.046 144 L CA 0.239 55.202 54.840 0.205 0.000 0.805 144 L CB 1.168 43.382 42.059 0.259 0.000 1.193 144 L HN 0.517 nan 8.230 nan 0.000 0.426 145 V N 6.183 126.177 119.914 0.133 0.000 2.349 145 V HA 0.518 4.640 4.120 0.002 0.000 0.284 145 V C -0.215 176.021 176.094 0.236 0.000 1.014 145 V CA -0.658 61.683 62.300 0.067 0.000 0.826 145 V CB 0.890 32.692 31.823 -0.034 0.000 1.009 145 V HN 0.871 nan 8.190 nan 0.000 0.431 146 K N 2.303 122.824 120.400 0.201 0.000 2.433 146 K HA 0.852 5.174 4.320 0.002 0.000 0.252 146 K C 0.505 177.244 176.600 0.231 0.000 1.015 146 K CA -0.356 56.092 56.287 0.269 0.000 0.860 146 K CB 2.235 34.875 32.500 0.234 0.000 1.359 146 K HN 0.914 nan 8.250 nan 0.000 0.452 147 G N 0.467 109.369 108.800 0.171 0.000 2.137 147 G HA2 -0.254 3.707 3.960 0.002 0.000 0.237 147 G HA3 -0.254 3.707 3.960 0.002 0.000 0.237 147 G C -0.637 174.355 174.900 0.153 0.000 1.002 147 G CA 0.867 46.038 45.100 0.118 0.000 0.702 147 G HN 0.763 nan 8.290 nan 0.000 0.515 148 Y N -2.559 117.768 120.300 0.044 0.000 2.587 148 Y HA 0.848 5.399 4.550 0.002 0.000 0.337 148 Y C 0.600 176.652 175.900 0.253 0.000 1.065 148 Y CA -2.183 55.936 58.100 0.031 0.000 1.126 148 Y CB 0.921 39.243 38.460 -0.231 0.000 1.279 148 Y HN 0.110 nan 8.280 nan 0.000 0.489 149 F N 2.225 122.311 119.950 0.227 0.000 2.468 149 F HA 0.487 5.015 4.527 0.002 0.000 0.250 149 F C -1.979 174.087 175.800 0.444 0.000 0.990 149 F CA -0.988 57.136 58.000 0.208 0.000 1.043 149 F CB -0.615 38.460 39.000 0.124 0.000 1.184 149 F HN 0.364 nan 8.300 nan 0.000 0.690 150 P HA -0.105 nan 4.420 nan 0.000 0.247 150 P C 0.355 177.718 177.300 0.104 0.000 1.141 150 P CA 0.777 63.754 63.100 -0.205 0.000 0.858 150 P CB 0.165 31.848 31.700 -0.030 0.000 0.804 151 E N 3.973 124.117 120.200 -0.092 0.000 2.164 151 E HA -0.221 4.130 4.350 0.002 0.000 0.206 151 E C 0.304 176.944 176.600 0.066 0.000 1.032 151 E CA 1.160 57.445 56.400 -0.191 0.000 0.832 151 E CB -0.231 29.026 29.700 -0.738 0.000 0.742 151 E HN 0.546 nan 8.360 nan 0.000 0.460 152 S N 0.654 116.333 115.700 -0.034 0.000 3.184 152 S HA 0.097 4.568 4.470 0.002 0.000 0.376 152 S C -0.274 174.322 174.600 -0.007 0.000 1.163 152 S CA -0.161 58.013 58.200 -0.044 0.000 1.314 152 S CB 0.696 63.840 63.200 -0.094 0.000 0.962 152 S HN 0.227 nan 8.310 nan 0.000 0.543 153 V N 2.784 122.711 119.914 0.022 0.000 2.932 153 V HA 0.784 4.905 4.120 0.002 0.000 0.307 153 V C -0.507 175.566 176.094 -0.034 0.000 1.147 153 V CA -0.155 62.140 62.300 -0.009 0.000 0.951 153 V CB 2.544 34.270 31.823 -0.162 0.000 1.031 153 V HN 1.009 nan 8.190 nan 0.000 0.426 154 T N 5.096 119.624 114.554 -0.044 0.000 2.881 154 T HA 0.720 5.072 4.350 0.002 0.000 0.290 154 T C -1.340 173.333 174.700 -0.045 0.000 1.000 154 T CA -0.347 61.736 62.100 -0.027 0.000 0.978 154 T CB 1.375 70.233 68.868 -0.016 0.000 0.997 154 T HN 0.670 nan 8.240 nan 0.000 0.443 155 V N 4.960 124.863 119.914 -0.020 0.000 2.483 155 V HA 0.683 4.805 4.120 0.002 0.000 0.295 155 V C 0.156 176.239 176.094 -0.020 0.000 1.035 155 V CA -0.584 61.684 62.300 -0.053 0.000 0.896 155 V CB 1.922 33.744 31.823 -0.001 0.000 0.986 155 V HN 1.079 nan 8.190 nan 0.000 0.447 156 T N 3.119 117.598 114.554 -0.124 0.000 2.881 156 T HA 0.436 4.788 4.350 0.002 0.000 0.290 156 T C -1.298 173.308 174.700 -0.157 0.000 1.000 156 T CA -0.329 61.747 62.100 -0.039 0.000 0.978 156 T CB 1.135 69.984 68.868 -0.032 0.000 0.997 156 T HN 0.577 nan 8.240 nan 0.000 0.443 157 W N 3.283 124.573 121.300 -0.016 0.000 2.298 157 W HA 0.424 5.086 4.660 0.003 0.000 0.327 157 W C 0.788 177.294 176.519 -0.022 0.000 0.988 157 W CA -0.763 56.571 57.345 -0.018 0.000 1.448 157 W CB -0.110 29.341 29.460 -0.016 0.000 1.243 157 W HN 0.768 nan 8.180 nan 0.000 0.388 158 N N 1.204 119.965 118.700 0.102 0.000 2.857 158 N HA -0.307 4.434 4.740 0.002 0.000 0.242 158 N C 0.618 176.158 175.510 0.050 0.000 0.983 158 N CA 1.965 55.053 53.050 0.063 0.000 0.934 158 N CB -1.288 37.249 38.487 0.083 0.000 1.115 158 N HN 0.455 nan 8.380 nan 0.000 0.593 159 S N -2.825 112.915 115.700 0.066 0.000 3.315 159 S HA -0.121 4.350 4.470 0.002 0.000 0.283 159 S C 0.517 175.146 174.600 0.048 0.000 1.279 159 S CA 1.088 59.317 58.200 0.047 0.000 0.984 159 S CB -1.489 61.725 63.200 0.022 0.000 1.184 159 S HN 1.031 nan 8.310 nan 0.000 0.653 160 G N 0.255 109.093 108.800 0.065 0.000 3.948 160 G HA2 0.583 4.544 3.960 0.002 0.000 0.300 160 G HA3 0.583 4.544 3.960 0.002 0.000 0.300 160 G C -0.165 174.759 174.900 0.041 0.000 1.318 160 G CA 0.425 45.550 45.100 0.043 0.000 0.768 160 G HN 0.651 nan 8.290 nan 0.000 0.504 165 S N 1.545 117.136 115.700 -0.182 0.000 2.573 165 S HA 0.487 4.959 4.470 0.002 0.000 0.244 165 S C 0.265 174.614 174.600 -0.418 0.000 0.984 165 S CA -0.360 57.673 58.200 -0.279 0.000 1.001 165 S CB -0.045 63.025 63.200 -0.217 0.000 0.788 165 S HN 0.188 nan 8.310 nan 0.000 0.456 166 V N 1.886 121.590 119.914 -0.350 0.000 2.834 166 V HA 0.340 4.461 4.120 0.002 0.000 0.301 166 V C -0.065 175.833 176.094 -0.327 0.000 1.066 166 V CA -0.380 61.718 62.300 -0.338 0.000 1.052 166 V CB 0.664 32.391 31.823 -0.161 0.000 1.021 166 V HN 0.640 nan 8.190 nan 0.000 0.480 167 H N 0.746 119.694 119.070 -0.203 0.000 2.974 167 H HA 0.279 4.837 4.556 0.002 0.000 0.285 167 H C -0.671 174.392 175.328 -0.442 0.000 1.227 167 H CA -0.506 55.333 56.048 -0.348 0.000 1.569 167 H CB 1.110 30.664 29.762 -0.348 0.000 1.648 167 H HN 0.646 nan 8.280 nan 0.000 0.521 168 T N 3.979 118.415 114.554 -0.197 0.000 2.728 168 T HA 0.176 4.528 4.350 0.002 0.000 0.296 168 T C -0.046 174.505 174.700 -0.249 0.000 0.940 168 T CA -0.303 61.738 62.100 -0.099 0.000 1.013 168 T CB -0.024 68.859 68.868 0.023 0.000 0.912 168 T HN 0.196 nan 8.240 nan 0.000 0.484 169 F N 4.038 124.050 119.950 0.103 0.000 2.384 169 F HA 0.385 4.914 4.527 0.002 0.000 0.338 169 F C -1.677 174.166 175.800 0.072 0.000 1.103 169 F CA -2.607 55.436 58.000 0.071 0.000 1.157 169 F CB 0.083 39.124 39.000 0.068 0.000 1.167 169 F HN 0.344 nan 8.300 nan 0.000 0.529 170 P HA 0.105 nan 4.420 nan 0.000 0.267 170 P C -0.957 176.435 177.300 0.153 0.000 1.200 170 P CA -0.167 63.014 63.100 0.134 0.000 0.772 170 P CB 0.484 32.246 31.700 0.104 0.000 0.855 171 A N 3.574 126.458 122.820 0.105 0.000 2.363 171 A HA 0.439 4.761 4.320 0.002 0.000 0.270 171 A C -0.328 177.337 177.584 0.135 0.000 1.121 171 A CA -0.292 51.820 52.037 0.124 0.000 0.800 171 A CB -0.281 18.752 19.000 0.054 0.000 1.052 171 A HN 0.509 nan 8.150 nan 0.000 0.493 172 L N 2.254 123.591 121.223 0.190 0.000 2.334 172 L HA 0.406 4.748 4.340 0.002 0.000 0.276 172 L C -0.542 176.474 176.870 0.244 0.000 1.014 172 L CA -0.975 53.980 54.840 0.192 0.000 0.815 172 L CB 1.704 43.834 42.059 0.119 0.000 1.268 172 L HN 0.661 nan 8.230 nan 0.000 0.428 173 L N 3.322 124.666 121.223 0.202 0.000 2.290 173 L HA 0.332 4.673 4.340 0.002 0.000 0.284 173 L C -0.381 176.458 176.870 -0.052 0.000 1.078 173 L CA 0.519 55.334 54.840 -0.042 0.000 0.815 173 L CB 1.013 42.975 42.059 -0.161 0.000 1.162 173 L HN 0.627 nan 8.230 nan 0.000 0.435 174 Q N 3.094 122.841 119.800 -0.090 0.000 2.275 174 Q HA 0.351 4.692 4.340 0.002 0.000 0.266 174 Q C -0.161 175.798 176.000 -0.068 0.000 1.002 174 Q CA -0.334 55.440 55.803 -0.049 0.000 0.761 174 Q CB 1.349 30.081 28.738 -0.011 0.000 1.255 174 Q HN 0.800 nan 8.270 nan 0.000 0.446 175 S N 2.820 118.485 115.700 -0.057 0.000 3.581 175 S HA -0.263 4.208 4.470 0.002 0.000 0.354 175 S C 0.845 175.396 174.600 -0.082 0.000 1.059 175 S CA 1.178 59.344 58.200 -0.056 0.000 1.060 175 S CB -1.615 61.563 63.200 -0.037 0.000 0.908 175 S HN 1.334 nan 8.310 nan 0.000 0.475 176 G N -1.027 107.703 108.800 -0.116 0.000 2.225 176 G HA2 -0.291 3.671 3.960 0.002 0.000 0.254 176 G HA3 -0.291 3.671 3.960 0.002 0.000 0.254 176 G C -0.038 174.760 174.900 -0.171 0.000 0.988 176 G CA 0.355 45.371 45.100 -0.140 0.000 0.625 176 G HN 0.692 nan 8.290 nan 0.000 0.527 177 L N 0.025 121.143 121.223 -0.176 0.000 2.331 177 L HA 0.670 5.012 4.340 0.002 0.000 0.275 177 L C 0.117 176.802 176.870 -0.308 0.000 1.022 177 L CA -1.434 53.297 54.840 -0.181 0.000 0.812 177 L CB 1.195 43.212 42.059 -0.069 0.000 1.257 177 L HN 0.036 nan 8.230 nan 0.000 0.435 178 Y N 0.482 120.564 120.300 -0.363 0.000 2.320 178 Y HA 0.407 4.959 4.550 0.002 0.000 0.324 178 Y C 0.351 175.966 175.900 -0.474 0.000 1.190 178 Y CA -0.393 57.380 58.100 -0.546 0.000 1.215 178 Y CB 1.773 39.669 38.460 -0.940 0.000 1.221 178 Y HN 0.387 nan 8.280 nan 0.000 0.486 179 T N 4.944 119.548 114.554 0.083 0.000 2.991 179 T HA 0.616 4.968 4.350 0.002 0.000 0.303 179 T C -0.916 173.940 174.700 0.260 0.000 1.015 179 T CA -0.800 61.429 62.100 0.214 0.000 1.007 179 T CB 0.799 69.756 68.868 0.149 0.000 1.034 179 T HN 0.517 nan 8.240 nan 0.000 0.446 180 M N 0.877 120.674 119.600 0.328 0.000 2.575 180 M HA 0.895 5.377 4.480 0.002 0.000 0.284 180 M C -0.622 175.830 176.300 0.254 0.000 1.253 180 M CA -0.759 54.706 55.300 0.275 0.000 0.861 180 M CB 1.823 34.595 32.600 0.286 0.000 1.733 180 M HN 0.401 nan 8.290 nan 0.000 0.462 181 S N -0.047 115.824 115.700 0.286 0.000 2.634 181 S HA 0.935 5.406 4.470 0.002 0.000 0.296 181 S C -0.816 174.061 174.600 0.462 0.000 1.104 181 S CA -0.669 57.716 58.200 0.310 0.000 0.920 181 S CB 1.711 65.037 63.200 0.210 0.000 1.111 181 S HN 1.145 nan 8.310 nan 0.000 0.493 182 S N 0.824 116.796 115.700 0.454 0.000 2.668 182 S HA 0.662 5.133 4.470 0.002 0.000 0.277 182 S C -0.854 174.029 174.600 0.471 0.000 1.170 182 S CA -0.507 57.980 58.200 0.479 0.000 0.994 182 S CB 0.852 64.345 63.200 0.488 0.000 1.051 182 S HN 1.263 nan 8.310 nan 0.000 0.484 183 S N 3.216 119.113 115.700 0.329 0.000 2.578 183 S HA 0.906 5.378 4.470 0.002 0.000 0.301 183 S C -0.570 173.864 174.600 -0.277 0.000 1.091 183 S CA -0.690 57.578 58.200 0.114 0.000 1.032 183 S CB 1.663 65.026 63.200 0.273 0.000 1.064 183 S HN 0.979 nan 8.310 nan 0.000 0.508 184 V N 1.260 120.866 119.914 -0.513 0.000 3.130 184 V HA 0.905 5.027 4.120 0.002 0.000 0.310 184 V C -1.172 174.718 176.094 -0.340 0.000 1.158 184 V CA -0.112 61.788 62.300 -0.667 0.000 1.029 184 V CB 2.422 33.468 31.823 -1.297 0.000 1.057 184 V HN 1.412 nan 8.190 nan 0.000 0.436 185 T N 1.514 115.912 114.554 -0.262 0.000 2.971 185 T HA 0.794 5.145 4.350 0.002 0.000 0.304 185 T C -0.960 173.691 174.700 -0.082 0.000 1.038 185 T CA -0.279 61.748 62.100 -0.122 0.000 1.007 185 T CB 1.133 69.946 68.868 -0.092 0.000 1.055 185 T HN 1.709 nan 8.240 nan 0.000 0.451 186 V N -1.056 118.853 119.914 -0.007 0.000 3.147 186 V HA 0.896 5.018 4.120 0.002 0.000 0.306 186 V C -3.104 173.031 176.094 0.068 0.000 1.209 186 V CA -2.791 59.523 62.300 0.023 0.000 1.023 186 V CB 2.123 33.968 31.823 0.036 0.000 1.059 186 V HN 0.823 nan 8.190 nan 0.000 0.435 187 P HA 0.171 nan 4.420 nan 0.000 0.275 187 P C 0.769 178.140 177.300 0.120 0.000 1.228 187 P CA 0.259 63.398 63.100 0.064 0.000 0.786 187 P CB 1.746 33.471 31.700 0.042 0.000 0.927 188 S N 2.280 118.039 115.700 0.099 0.000 2.419 188 S HA -0.130 4.341 4.470 0.002 0.000 0.233 188 S C 1.882 176.580 174.600 0.163 0.000 1.016 188 S CA 1.735 60.019 58.200 0.140 0.000 0.974 188 S CB -0.906 62.284 63.200 -0.018 0.000 0.786 188 S HN 0.645 nan 8.310 nan 0.000 0.492 189 S N -0.718 115.041 115.700 0.098 0.000 2.440 189 S HA -0.098 4.374 4.470 0.002 0.000 0.238 189 S C 1.664 176.324 174.600 0.099 0.000 1.010 189 S CA 1.709 59.958 58.200 0.082 0.000 0.972 189 S CB -0.738 62.492 63.200 0.051 0.000 0.774 189 S HN 0.534 nan 8.310 nan 0.000 0.501 190 T N -0.280 114.347 114.554 0.122 0.000 3.043 190 T HA 0.112 4.463 4.350 0.002 0.000 0.272 190 T C 1.047 175.825 174.700 0.130 0.000 0.990 190 T CA -0.084 62.076 62.100 0.099 0.000 0.897 190 T CB -0.443 68.462 68.868 0.061 0.000 1.111 190 T HN 0.628 nan 8.240 nan 0.000 0.529 191 W N 4.024 125.331 121.300 0.013 0.000 2.304 191 W HA -0.031 4.631 4.660 0.002 0.000 0.315 191 W C -1.808 174.727 176.519 0.026 0.000 1.233 191 W CA 1.220 58.577 57.345 0.019 0.000 1.261 191 W CB -1.417 28.053 29.460 0.017 0.000 1.150 191 W HN 0.262 nan 8.180 nan 0.000 0.494 192 P HA 0.119 nan 4.420 nan 0.000 0.237 192 P C -0.643 176.614 177.300 -0.073 0.000 1.723 192 P CA 0.472 63.549 63.100 -0.039 0.000 0.882 192 P CB -0.022 31.777 31.700 0.166 0.000 1.810 196 V N 3.251 123.077 119.914 -0.147 0.000 2.347 196 V HA 0.812 4.933 4.120 0.002 0.000 0.280 196 V C 0.425 176.539 176.094 0.033 0.000 1.021 196 V CA -0.365 61.926 62.300 -0.014 0.000 0.847 196 V CB 1.456 33.271 31.823 -0.012 0.000 0.990 196 V HN 1.078 nan 8.190 nan 0.000 0.444 197 T N 4.753 119.334 114.554 0.046 0.000 2.881 197 T HA 0.473 4.825 4.350 0.002 0.000 0.290 197 T C -0.425 174.104 174.700 -0.285 0.000 1.000 197 T CA -0.493 61.552 62.100 -0.091 0.000 0.978 197 T CB 0.798 69.610 68.868 -0.094 0.000 0.997 197 T HN 0.977 nan 8.240 nan 0.000 0.443 198 c N 3.414 121.635 118.600 -0.632 0.000 2.329 198 c HA 0.875 5.447 4.570 0.002 0.000 0.329 198 c C 0.459 174.200 174.090 -0.583 0.000 1.275 198 c CA -0.874 54.781 56.329 -1.124 0.000 1.726 198 c CB 0.097 41.563 42.510 -1.740 0.000 2.291 198 c HN 0.790 nan 8.230 nan 0.000 0.514 199 S N 2.993 118.412 115.700 -0.468 0.000 2.520 199 S HA 0.571 5.042 4.470 0.002 0.000 0.324 199 S C -0.568 173.894 174.600 -0.231 0.000 1.069 199 S CA -0.345 57.693 58.200 -0.271 0.000 1.121 199 S CB 0.286 63.380 63.200 -0.177 0.000 0.971 199 S HN 0.816 nan 8.310 nan 0.000 0.463 200 V N 5.017 124.807 119.914 -0.205 0.000 2.364 200 V HA 0.679 4.800 4.120 0.002 0.000 0.272 200 V C 0.586 176.609 176.094 -0.118 0.000 1.036 200 V CA -0.510 61.688 62.300 -0.169 0.000 0.880 200 V CB 0.661 32.368 31.823 -0.192 0.000 0.991 200 V HN 0.970 nan 8.190 nan 0.000 0.460 201 A N 3.897 126.665 122.820 -0.086 0.000 2.324 201 A HA 0.718 5.039 4.320 0.002 0.000 0.330 201 A C -0.210 177.378 177.584 0.006 0.000 1.165 201 A CA -0.415 51.596 52.037 -0.043 0.000 0.813 201 A CB 0.664 19.639 19.000 -0.042 0.000 1.197 201 A HN 0.960 nan 8.150 nan 0.000 0.484 202 H N 4.587 123.597 119.070 -0.100 0.000 2.643 202 H HA 0.188 4.745 4.556 0.003 0.000 0.229 202 H C -2.222 173.081 175.328 -0.041 0.000 1.410 202 H CA -1.189 54.804 56.048 -0.092 0.000 1.458 202 H CB 1.404 31.089 29.762 -0.129 0.000 1.792 202 H HN 0.515 nan 8.280 nan 0.000 0.563 203 P HA -0.221 nan 4.420 nan 0.000 0.217 203 P C 1.314 178.523 177.300 -0.153 0.000 1.158 203 P CA 1.871 64.898 63.100 -0.122 0.000 0.887 203 P CB 0.047 31.686 31.700 -0.101 0.000 0.792 204 A N -0.828 121.809 122.820 -0.304 0.000 2.272 204 A HA -0.080 4.242 4.320 0.002 0.000 0.213 204 A C 2.291 179.840 177.584 -0.059 0.000 1.183 204 A CA 1.822 53.738 52.037 -0.203 0.000 0.719 204 A CB -1.079 17.766 19.000 -0.258 0.000 0.771 204 A HN 0.355 nan 8.150 nan 0.000 0.484 205 S N -2.476 113.225 115.700 0.002 0.000 2.687 205 S HA 0.384 4.855 4.470 0.002 0.000 0.247 205 S C 1.157 175.818 174.600 0.101 0.000 1.050 205 S CA 1.157 59.466 58.200 0.182 0.000 1.063 205 S CB -0.167 63.324 63.200 0.485 0.000 1.039 205 S HN 1.778 nan 8.310 nan 0.000 0.580 206 G N 1.788 110.615 108.800 0.045 0.000 2.225 206 G HA2 -0.216 3.746 3.960 0.002 0.000 0.267 206 G HA3 -0.216 3.746 3.960 0.002 0.000 0.267 206 G C 0.051 174.970 174.900 0.032 0.000 1.024 206 G CA 0.779 45.894 45.100 0.024 0.000 0.784 206 G HN 0.597 nan 8.290 nan 0.000 0.507 207 T N -0.006 114.582 114.554 0.057 0.000 2.912 207 T HA 0.728 5.079 4.350 0.002 0.000 0.288 207 T C -0.170 174.537 174.700 0.012 0.000 1.030 207 T CA -0.034 62.087 62.100 0.035 0.000 1.020 207 T CB 2.150 71.044 68.868 0.043 0.000 1.056 207 T HN 0.240 nan 8.240 nan 0.000 0.480 208 T N 1.954 116.495 114.554 -0.020 0.000 3.170 208 T HA 0.454 4.805 4.350 0.002 0.000 0.315 208 T C -0.748 173.913 174.700 -0.065 0.000 0.967 208 T CA -0.480 61.593 62.100 -0.045 0.000 1.024 208 T CB 0.923 69.766 68.868 -0.041 0.000 1.018 208 T HN 0.373 nan 8.240 nan 0.000 0.449 209 V N 3.233 123.091 119.914 -0.094 0.000 2.483 209 V HA 0.601 4.723 4.120 0.002 0.000 0.295 209 V C -0.672 175.343 176.094 -0.132 0.000 1.035 209 V CA -0.792 61.444 62.300 -0.107 0.000 0.896 209 V CB 1.952 33.699 31.823 -0.126 0.000 0.986 209 V HN 0.817 nan 8.190 nan 0.000 0.447 210 D N 3.095 123.424 120.400 -0.120 0.000 2.629 210 D HA 0.554 5.195 4.640 0.002 0.000 0.250 210 D C -0.650 175.576 176.300 -0.124 0.000 1.126 210 D CA -0.487 53.428 54.000 -0.141 0.000 0.852 210 D CB 1.861 42.590 40.800 -0.118 0.000 1.335 210 D HN 0.386 nan 8.370 nan 0.000 0.518 211 K N 1.941 122.250 120.400 -0.152 0.000 2.507 211 K HA 0.353 4.674 4.320 0.002 0.000 0.252 211 K C -0.753 175.783 176.600 -0.107 0.000 0.943 211 K CA -0.820 55.404 56.287 -0.107 0.000 0.808 211 K CB 2.129 34.580 32.500 -0.083 0.000 1.142 211 K HN 0.149 nan 8.250 nan 0.000 0.426 212 K N 3.331 123.688 120.400 -0.071 0.000 2.285 212 K HA 0.204 4.526 4.320 0.002 0.000 0.286 212 K C -0.333 176.244 176.600 -0.039 0.000 1.072 212 K CA -0.722 55.527 56.287 -0.063 0.000 0.913 212 K CB 0.485 32.947 32.500 -0.063 0.000 1.067 212 K HN 0.177 nan 8.250 nan 0.000 0.479 213 L N 3.765 124.975 121.223 -0.022 0.000 2.456 213 L HA -0.007 4.334 4.340 0.002 0.000 0.272 213 L C 0.900 177.739 176.870 -0.052 0.000 1.189 213 L CA 0.685 55.532 54.840 0.011 0.000 0.846 213 L CB -0.243 41.864 42.059 0.080 0.000 1.111 213 L HN 0.647 nan 8.230 nan 0.000 0.475 214 E N 0.000 120.225 120.200 0.041 0.000 2.725 214 E HA 0.000 4.351 4.350 0.002 0.000 0.291 214 E CA 0.000 56.445 56.400 0.074 0.000 0.976 214 E CB 0.000 29.850 29.700 0.250 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440