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 1mlc_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGAE VMKPGASVKI ScKATGYTFS TYWIEWVKQR PGHGLEWIGE DATA SEQUENCE ILPGSGSTYY NEKFKGKATF TADTSSNTAY MQLSSLTSED SAVYYcARGD DATA SEQUENCE GNYGYWGQGT TLTVSSASTT PPSVFPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSSP RPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 1 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 1 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 2 V N 4.089 123.931 119.914 -0.121 0.000 2.814 2 V HA 0.099 4.219 4.120 -0.000 0.000 0.307 2 V C 0.347 176.375 176.094 -0.111 0.000 1.089 2 V CA 1.066 63.205 62.300 -0.268 0.000 1.212 2 V CB 0.774 32.000 31.823 -0.996 0.000 0.912 2 V HN 0.797 nan 8.190 nan 0.000 0.497 3 Q N 4.182 123.958 119.800 -0.040 0.000 2.468 3 Q HA 0.640 4.980 4.340 -0.000 0.000 0.263 3 Q C -2.133 173.888 176.000 0.035 0.000 0.979 3 Q CA -0.859 54.964 55.803 0.033 0.000 0.932 3 Q CB 1.421 30.184 28.738 0.041 0.000 1.462 3 Q HN 0.520 nan 8.270 nan 0.000 0.403 4 L N 2.379 123.635 121.223 0.055 0.000 2.325 4 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 4 L C -0.787 176.101 176.870 0.030 0.000 1.004 4 L CA -0.498 54.360 54.840 0.030 0.000 0.823 4 L CB 2.119 44.189 42.059 0.019 0.000 1.236 4 L HN 0.731 nan 8.230 nan 0.000 0.415 5 Q N 2.869 122.671 119.800 0.004 0.000 2.333 5 Q HA 0.387 4.727 4.340 -0.000 0.000 0.268 5 Q C -0.819 175.185 176.000 0.007 0.000 1.007 5 Q CA -0.391 55.419 55.803 0.011 0.000 0.810 5 Q CB 1.723 30.460 28.738 -0.002 0.000 1.264 5 Q HN 0.541 nan 8.270 nan 0.000 0.452 6 E N 0.847 121.066 120.200 0.032 0.000 2.700 6 E HA 0.449 4.799 4.350 -0.000 0.000 0.253 6 E C -0.483 176.147 176.600 0.051 0.000 1.175 6 E CA -0.572 55.859 56.400 0.051 0.000 1.010 6 E CB 1.099 30.846 29.700 0.078 0.000 1.284 6 E HN 0.724 nan 8.360 nan 0.000 0.557 7 S N -1.078 114.666 115.700 0.073 0.000 2.758 7 S HA 0.700 5.169 4.470 -0.000 0.000 0.292 7 S C 0.163 174.795 174.600 0.053 0.000 1.131 7 S CA -0.590 57.647 58.200 0.062 0.000 0.997 7 S CB 1.487 64.734 63.200 0.078 0.000 1.111 7 S HN 0.549 nan 8.310 nan 0.000 0.552 8 G N -0.617 108.208 108.800 0.041 0.000 2.552 8 G HA2 0.642 4.601 3.960 -0.000 0.000 0.324 8 G HA3 0.642 4.601 3.960 -0.000 0.000 0.324 8 G C 0.021 174.938 174.900 0.029 0.000 1.217 8 G CA -0.802 44.316 45.100 0.029 0.000 0.989 8 G HN 1.355 nan 8.290 nan 0.000 0.490 9 A N 0.123 122.953 122.820 0.017 0.000 2.610 9 A HA 0.246 4.566 4.320 -0.000 0.000 0.250 9 A C 0.235 177.831 177.584 0.021 0.000 0.978 9 A CA 0.769 52.815 52.037 0.015 0.000 0.827 9 A CB -0.060 18.935 19.000 -0.009 0.000 0.867 9 A HN 0.433 nan 8.150 nan 0.000 0.495 10 E N 1.276 121.498 120.200 0.036 0.000 2.171 10 E HA 0.569 4.919 4.350 -0.000 0.000 0.271 10 E C -0.973 175.654 176.600 0.044 0.000 0.916 10 E CA -0.631 55.791 56.400 0.038 0.000 0.774 10 E CB 1.793 31.519 29.700 0.044 0.000 1.128 10 E HN 0.336 nan 8.360 nan 0.000 0.403 11 V N 4.939 124.881 119.914 0.046 0.000 2.417 11 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 11 V C -0.034 176.115 176.094 0.091 0.000 1.024 11 V CA -0.554 61.792 62.300 0.078 0.000 0.861 11 V CB 1.199 33.059 31.823 0.062 0.000 0.985 11 V HN 0.581 nan 8.190 nan 0.000 0.436 12 M N 3.422 123.082 119.600 0.101 0.000 2.727 12 M HA 0.648 5.128 4.480 -0.000 0.000 0.300 12 M C -0.847 175.501 176.300 0.080 0.000 1.246 12 M CA -1.307 54.038 55.300 0.074 0.000 0.835 12 M CB 2.071 34.698 32.600 0.045 0.000 1.755 12 M HN 0.298 nan 8.290 nan 0.000 0.473 13 K N 2.408 122.839 120.400 0.051 0.000 2.156 13 K HA 0.521 4.841 4.320 -0.000 0.000 0.271 13 K C -2.387 174.225 176.600 0.021 0.000 0.995 13 K CA -1.673 54.634 56.287 0.033 0.000 0.890 13 K CB 0.669 33.182 32.500 0.021 0.000 1.073 13 K HN 0.246 nan 8.250 nan 0.000 0.454 14 P HA 0.029 nan 4.420 nan 0.000 0.264 14 P C 0.299 177.599 177.300 -0.001 0.000 1.193 14 P CA 0.620 63.724 63.100 0.007 0.000 0.763 14 P CB 0.606 32.307 31.700 0.001 0.000 0.810 15 G N 1.519 110.317 108.800 -0.004 0.000 2.176 15 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.232 15 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.232 15 G C 0.414 175.305 174.900 -0.014 0.000 0.986 15 G CA 0.100 45.193 45.100 -0.012 0.000 0.643 15 G HN 0.859 nan 8.290 nan 0.000 0.522 16 A N -0.351 122.464 122.820 -0.008 0.000 2.292 16 A HA 0.829 5.149 4.320 -0.000 0.000 0.265 16 A C 0.714 178.284 177.584 -0.022 0.000 1.133 16 A CA 0.975 53.005 52.037 -0.011 0.000 0.807 16 A CB 0.825 19.826 19.000 0.001 0.000 1.102 16 A HN 1.322 nan 8.150 nan 0.000 0.502 17 S N -2.117 113.565 115.700 -0.030 0.000 2.548 17 S HA 0.612 5.082 4.470 -0.000 0.000 0.286 17 S C -1.048 173.523 174.600 -0.047 0.000 1.098 17 S CA -0.410 57.761 58.200 -0.048 0.000 0.930 17 S CB 1.445 64.613 63.200 -0.053 0.000 1.070 17 S HN 1.081 nan 8.310 nan 0.000 0.480 18 V N 2.889 122.764 119.914 -0.065 0.000 3.126 18 V HA 0.781 4.901 4.120 -0.000 0.000 0.314 18 V C -1.202 174.846 176.094 -0.076 0.000 1.138 18 V CA -0.770 61.495 62.300 -0.059 0.000 1.034 18 V CB 2.353 34.138 31.823 -0.062 0.000 1.075 18 V HN 0.874 nan 8.190 nan 0.000 0.442 19 K N 2.588 122.961 120.400 -0.045 0.000 2.471 19 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 19 K C -1.558 175.063 176.600 0.036 0.000 0.938 19 K CA -0.379 55.895 56.287 -0.022 0.000 0.796 19 K CB 1.700 34.200 32.500 0.001 0.000 1.161 19 K HN 0.614 nan 8.250 nan 0.000 0.425 20 I N 1.745 122.328 120.570 0.022 0.000 2.707 20 I HA 0.385 4.555 4.170 -0.000 0.000 0.309 20 I C -0.313 175.926 176.117 0.204 0.000 1.001 20 I CA -0.661 60.688 61.300 0.082 0.000 1.129 20 I CB 2.272 40.271 38.000 -0.002 0.000 1.308 20 I HN 0.569 nan 8.210 nan 0.000 0.466 21 S N 2.083 117.903 115.700 0.200 0.000 2.566 21 S HA 0.527 4.997 4.470 -0.000 0.000 0.298 21 S C -1.362 173.318 174.600 0.133 0.000 1.083 21 S CA -0.551 57.683 58.200 0.056 0.000 0.978 21 S CB 1.944 65.128 63.200 -0.026 0.000 1.073 21 S HN 0.690 nan 8.310 nan 0.000 0.491 22 c N 3.298 121.898 118.600 0.000 0.000 2.781 22 c HA 0.435 5.004 4.570 -0.000 0.000 0.348 22 c C -0.811 173.231 174.090 -0.079 0.000 1.051 22 c CA -0.780 55.534 56.329 -0.026 0.000 1.347 22 c CB -0.469 41.987 42.510 -0.091 0.000 1.846 22 c HN 0.863 nan 8.230 nan 0.000 0.473 23 K N 3.554 123.896 120.400 -0.096 0.000 2.234 23 K HA 0.633 4.953 4.320 -0.000 0.000 0.282 23 K C 0.155 176.676 176.600 -0.131 0.000 1.039 23 K CA 0.047 56.243 56.287 -0.152 0.000 0.928 23 K CB 1.616 34.039 32.500 -0.127 0.000 1.039 23 K HN 0.791 nan 8.250 nan 0.000 0.470 24 A N 2.474 125.160 122.820 -0.223 0.000 2.312 24 A HA 0.660 4.980 4.320 -0.000 0.000 0.328 24 A C -0.463 176.977 177.584 -0.241 0.000 1.158 24 A CA -0.334 51.620 52.037 -0.138 0.000 0.821 24 A CB 1.394 20.305 19.000 -0.149 0.000 1.170 24 A HN 0.604 nan 8.150 nan 0.000 0.490 25 T N -0.249 114.239 114.554 -0.111 0.000 3.012 25 T HA 0.561 4.910 4.350 -0.000 0.000 0.330 25 T C 0.293 174.979 174.700 -0.024 0.000 1.321 25 T CA 0.523 62.551 62.100 -0.120 0.000 1.067 25 T CB 1.483 70.302 68.868 -0.083 0.000 1.235 25 T HN 2.345 nan 8.240 nan 0.000 0.479 26 G N 2.027 110.795 108.800 -0.054 0.000 2.142 26 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.225 26 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.225 26 G C -0.324 174.625 174.900 0.081 0.000 1.015 26 G CA 0.842 45.940 45.100 -0.004 0.000 0.716 26 G HN 1.630 nan 8.290 nan 0.000 0.508 27 Y N -3.282 116.964 120.300 -0.089 0.000 2.732 27 Y HA 0.612 5.162 4.550 -0.000 0.000 0.342 27 Y C -0.250 175.667 175.900 0.028 0.000 1.203 27 Y CA -0.870 57.197 58.100 -0.055 0.000 1.092 27 Y CB 0.229 38.596 38.460 -0.156 0.000 1.345 27 Y HN 0.273 nan 8.280 nan 0.000 0.458 28 T N 4.212 118.842 114.554 0.127 0.000 2.855 28 T HA 0.101 4.451 4.350 -0.000 0.000 0.290 28 T C 0.698 175.454 174.700 0.093 0.000 0.941 28 T CA -0.164 61.969 62.100 0.054 0.000 1.030 28 T CB -0.209 68.730 68.868 0.118 0.000 0.935 28 T HN 0.610 nan 8.240 nan 0.000 0.564 29 F N 3.688 123.401 119.950 -0.396 0.000 2.079 29 F HA -0.290 4.237 4.527 -0.000 0.000 0.296 29 F C 2.378 178.163 175.800 -0.026 0.000 1.084 29 F CA 2.391 60.191 58.000 -0.333 0.000 1.236 29 F CB -0.592 38.239 39.000 -0.281 0.000 0.984 29 F HN 0.578 nan 8.300 nan 0.000 0.488 30 S N -2.716 112.988 115.700 0.006 0.000 2.575 30 S HA 0.040 4.510 4.470 -0.000 0.000 0.215 30 S C 1.508 176.027 174.600 -0.135 0.000 0.966 30 S CA 0.631 58.747 58.200 -0.139 0.000 0.911 30 S CB -0.339 62.800 63.200 -0.102 0.000 0.780 30 S HN 0.345 nan 8.310 nan 0.000 0.514 31 T N 0.591 115.128 114.554 -0.028 0.000 2.976 31 T HA 0.224 4.574 4.350 -0.000 0.000 0.257 31 T C -0.237 174.284 174.700 -0.298 0.000 1.051 31 T CA 0.657 62.675 62.100 -0.137 0.000 1.141 31 T CB -0.179 68.647 68.868 -0.070 0.000 0.881 31 T HN 0.465 nan 8.240 nan 0.000 0.461 32 Y N -0.582 119.721 120.300 0.006 0.000 2.420 32 Y HA 0.455 5.005 4.550 -0.000 0.000 0.334 32 Y C -0.569 175.319 175.900 -0.020 0.000 1.094 32 Y CA -2.067 56.057 58.100 0.040 0.000 1.126 32 Y CB 0.812 39.313 38.460 0.068 0.000 1.217 32 Y HN 0.124 nan 8.280 nan 0.000 0.462 33 W N 3.479 124.856 121.300 0.129 0.000 2.316 33 W HA 0.456 5.116 4.660 -0.000 0.000 0.321 33 W C -0.702 175.840 176.519 0.038 0.000 1.203 33 W CA -0.540 56.836 57.345 0.051 0.000 1.214 33 W CB 0.394 29.890 29.460 0.060 0.000 1.169 33 W HN 0.090 nan 8.180 nan 0.000 0.561 34 I N 2.968 123.638 120.570 0.168 0.000 2.353 34 I HA 0.209 4.379 4.170 -0.000 0.000 0.293 34 I C 0.195 176.250 176.117 -0.104 0.000 0.992 34 I CA -0.905 60.365 61.300 -0.051 0.000 1.268 34 I CB 0.658 38.583 38.000 -0.125 0.000 1.387 34 I HN 0.485 nan 8.210 nan 0.000 0.478 35 E N 4.984 125.044 120.200 -0.234 0.000 2.227 35 E HA 0.415 4.765 4.350 -0.000 0.000 0.268 35 E C -1.658 174.637 176.600 -0.509 0.000 0.907 35 E CA -0.616 55.661 56.400 -0.206 0.000 0.786 35 E CB 2.243 32.015 29.700 0.120 0.000 1.191 35 E HN 0.386 nan 8.360 nan 0.000 0.411 36 W N 1.281 122.314 121.300 -0.446 0.000 2.656 36 W HA 0.464 5.124 4.660 -0.000 0.000 0.327 36 W C -0.800 175.581 176.519 -0.229 0.000 1.041 36 W CA -0.492 56.680 57.345 -0.289 0.000 1.229 36 W CB 1.617 30.914 29.460 -0.270 0.000 1.397 36 W HN 0.157 nan 8.180 nan 0.000 0.479 37 V N 3.305 123.326 119.914 0.179 0.000 2.769 37 V HA 0.523 4.642 4.120 -0.000 0.000 0.312 37 V C -0.501 175.770 176.094 0.295 0.000 1.061 37 V CA -1.507 60.923 62.300 0.216 0.000 0.931 37 V CB 2.011 33.985 31.823 0.252 0.000 1.010 37 V HN 0.405 nan 8.190 nan 0.000 0.433 38 K N 3.253 123.764 120.400 0.186 0.000 2.345 38 K HA 0.606 4.926 4.320 -0.000 0.000 0.255 38 K C -1.096 175.534 176.600 0.050 0.000 0.934 38 K CA -0.588 55.693 56.287 -0.010 0.000 0.801 38 K CB 2.003 34.484 32.500 -0.032 0.000 1.137 38 K HN 0.793 nan 8.250 nan 0.000 0.424 39 Q N 4.912 124.701 119.800 -0.019 0.000 2.320 39 Q HA 0.293 4.633 4.340 -0.000 0.000 0.268 39 Q C -1.379 174.599 176.000 -0.036 0.000 1.023 39 Q CA -0.719 55.130 55.803 0.076 0.000 0.744 39 Q CB 1.487 30.375 28.738 0.250 0.000 1.246 39 Q HN 0.539 nan 8.270 nan 0.000 0.462 40 R N 3.768 124.249 120.500 -0.031 0.000 2.604 40 R HA 0.539 4.879 4.340 -0.000 0.000 0.287 40 R C -2.419 173.921 176.300 0.068 0.000 0.970 40 R CA -2.102 53.947 56.100 -0.086 0.000 0.946 40 R CB 1.378 31.460 30.300 -0.363 0.000 1.127 40 R HN 0.523 nan 8.270 nan 0.000 0.473 41 P HA 0.095 nan 4.420 nan 0.000 0.276 41 P C 0.174 177.638 177.300 0.274 0.000 1.253 41 P CA 0.399 63.588 63.100 0.148 0.000 0.766 41 P CB 1.079 32.843 31.700 0.107 0.000 0.845 42 G N 2.302 111.241 108.800 0.232 0.000 2.195 42 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.224 42 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.224 42 G C 0.062 174.948 174.900 -0.025 0.000 0.990 42 G CA -0.152 45.031 45.100 0.138 0.000 0.639 42 G HN 0.630 nan 8.290 nan 0.000 0.514 43 H N -0.534 118.571 119.070 0.059 0.000 3.379 43 H HA 0.801 5.357 4.556 -0.000 0.000 0.298 43 H C 1.020 176.391 175.328 0.072 0.000 1.672 43 H CA 0.056 56.146 56.048 0.070 0.000 1.446 43 H CB 0.299 30.111 29.762 0.083 0.000 1.710 43 H HN 0.474 nan 8.280 nan 0.000 0.791 44 G N -0.659 108.278 108.800 0.228 0.000 3.135 44 G HA2 0.513 4.473 3.960 -0.000 0.000 0.159 44 G HA3 0.513 4.473 3.960 -0.000 0.000 0.159 44 G C -1.016 173.989 174.900 0.175 0.000 1.244 44 G CA -0.883 44.311 45.100 0.155 0.000 0.965 44 G HN 0.326 nan 8.290 nan 0.000 0.599 45 L N 0.594 121.921 121.223 0.173 0.000 2.312 45 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 45 L C 0.005 177.021 176.870 0.244 0.000 1.070 45 L CA -0.198 54.768 54.840 0.209 0.000 0.805 45 L CB 1.591 43.777 42.059 0.213 0.000 1.174 45 L HN 0.380 nan 8.230 nan 0.000 0.434 46 E N 1.689 122.047 120.200 0.264 0.000 2.224 46 E HA 0.134 4.483 4.350 -0.000 0.000 0.265 46 E C -1.688 175.117 176.600 0.342 0.000 0.878 46 E CA -0.734 55.854 56.400 0.314 0.000 0.759 46 E CB 1.987 31.879 29.700 0.320 0.000 1.164 46 E HN 0.474 nan 8.360 nan 0.000 0.414 47 W N 6.040 127.451 121.300 0.184 0.000 2.345 47 W HA 0.216 4.876 4.660 -0.000 0.000 0.308 47 W C 0.165 176.766 176.519 0.136 0.000 1.273 47 W CA -0.125 57.315 57.345 0.159 0.000 1.243 47 W CB 0.401 29.972 29.460 0.184 0.000 1.260 47 W HN 0.625 nan 8.180 nan 0.000 0.509 48 I N 4.784 125.136 120.570 -0.363 0.000 2.385 48 I HA 0.300 4.470 4.170 -0.000 0.000 0.244 48 I C 1.447 177.236 176.117 -0.547 0.000 1.089 48 I CA 0.966 61.939 61.300 -0.545 0.000 1.410 48 I CB -0.498 37.223 38.000 -0.465 0.000 1.117 48 I HN 0.591 nan 8.210 nan 0.000 0.429 49 G N 0.811 109.050 108.800 -0.935 0.000 2.325 49 G HA2 0.375 4.335 3.960 -0.000 0.000 0.295 49 G HA3 0.375 4.335 3.960 -0.000 0.000 0.295 49 G C -1.859 172.703 174.900 -0.565 0.000 1.274 49 G CA -0.505 44.102 45.100 -0.822 0.000 0.857 49 G HN 0.279 nan 8.290 nan 0.000 0.499 50 E N -1.423 118.693 120.200 -0.140 0.000 2.375 50 E HA 0.670 5.020 4.350 -0.000 0.000 0.280 50 E C -1.834 174.872 176.600 0.176 0.000 0.972 50 E CA -0.921 55.476 56.400 -0.006 0.000 0.782 50 E CB 2.647 32.489 29.700 0.237 0.000 1.229 50 E HN 0.760 nan 8.360 nan 0.000 0.439 51 I N 2.234 122.929 120.570 0.208 0.000 2.608 51 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 51 I C -1.438 174.770 176.117 0.152 0.000 1.049 51 I CA -1.261 60.186 61.300 0.244 0.000 1.063 51 I CB 1.751 39.812 38.000 0.102 0.000 1.248 51 I HN 0.661 nan 8.210 nan 0.000 0.424 52 L N 8.994 130.104 121.223 -0.188 0.000 2.287 52 L HA 0.478 4.818 4.340 -0.000 0.000 0.280 52 L C -2.231 174.410 176.870 -0.381 0.000 1.055 52 L CA -1.792 52.704 54.840 -0.574 0.000 0.863 52 L CB 0.887 42.342 42.059 -1.006 0.000 1.245 52 L HN 0.429 nan 8.230 nan 0.000 0.432 53 P HA -0.066 nan 4.420 nan 0.000 0.259 53 P C 0.796 177.904 177.300 -0.320 0.000 1.163 53 P CA 1.024 63.791 63.100 -0.555 0.000 0.760 53 P CB 0.524 31.320 31.700 -1.507 0.000 0.762 54 G N 2.707 111.415 108.800 -0.153 0.000 2.212 54 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.266 54 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.266 54 G C 1.019 175.872 174.900 -0.079 0.000 0.978 54 G CA 0.627 45.683 45.100 -0.072 0.000 0.632 54 G HN 0.630 nan 8.290 nan 0.000 0.537 55 S N -0.442 115.185 115.700 -0.121 0.000 2.505 55 S HA 0.454 4.923 4.470 -0.000 0.000 0.216 55 S C 1.920 176.490 174.600 -0.050 0.000 1.018 55 S CA 1.152 59.291 58.200 -0.101 0.000 0.911 55 S CB 0.387 63.480 63.200 -0.178 0.000 0.818 55 S HN 2.238 nan 8.310 nan 0.000 0.497 56 G N 1.266 110.043 108.800 -0.038 0.000 2.386 56 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.295 56 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.295 56 G C -0.151 174.786 174.900 0.060 0.000 0.979 56 G CA 0.463 45.581 45.100 0.030 0.000 1.193 56 G HN 0.576 nan 8.290 nan 0.000 0.508 57 S N 0.069 115.793 115.700 0.041 0.000 2.438 57 S HA 0.789 5.259 4.470 -0.000 0.000 0.316 57 S C 0.426 175.206 174.600 0.301 0.000 1.084 57 S CA 0.156 58.447 58.200 0.151 0.000 1.107 57 S CB 1.435 64.708 63.200 0.122 0.000 0.981 57 S HN 1.179 nan 8.310 nan 0.000 0.466 58 T N 1.479 116.220 114.554 0.311 0.000 2.907 58 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 58 T C -1.371 173.446 174.700 0.195 0.000 1.043 58 T CA -0.699 61.559 62.100 0.264 0.000 1.003 58 T CB 1.521 70.495 68.868 0.177 0.000 1.084 58 T HN 0.472 nan 8.240 nan 0.000 0.483 59 Y N 1.420 121.651 120.300 -0.115 0.000 2.401 59 Y HA 0.578 5.128 4.550 -0.000 0.000 0.330 59 Y C -2.180 173.560 175.900 -0.267 0.000 1.071 59 Y CA -1.448 56.597 58.100 -0.091 0.000 1.049 59 Y CB 1.463 39.953 38.460 0.051 0.000 1.239 59 Y HN 0.789 nan 8.280 nan 0.000 0.437 60 Y N 3.762 123.872 120.300 -0.317 0.000 2.360 60 Y HA 0.291 4.841 4.550 -0.000 0.000 0.337 60 Y C 0.368 176.209 175.900 -0.099 0.000 1.039 60 Y CA -1.147 56.848 58.100 -0.174 0.000 1.109 60 Y CB 0.974 39.345 38.460 -0.148 0.000 1.201 60 Y HN 0.613 nan 8.280 nan 0.000 0.458 61 N N 2.745 121.631 118.700 0.310 0.000 2.411 61 N HA -0.114 4.626 4.740 -0.000 0.000 0.265 61 N C 1.167 176.865 175.510 0.314 0.000 1.266 61 N CA 0.559 53.904 53.050 0.493 0.000 0.889 61 N CB 0.580 39.474 38.487 0.677 0.000 1.069 61 N HN 0.942 nan 8.380 nan 0.000 0.476 62 E N 3.546 123.861 120.200 0.193 0.000 2.187 62 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 62 E C 0.682 177.296 176.600 0.023 0.000 1.004 62 E CA 1.387 57.839 56.400 0.087 0.000 0.813 62 E CB 0.191 29.931 29.700 0.067 0.000 0.736 62 E HN 0.639 nan 8.360 nan 0.000 0.468 63 K N -0.892 119.504 120.400 -0.007 0.000 2.362 63 K HA -0.117 4.203 4.320 -0.000 0.000 0.200 63 K C 1.320 177.643 176.600 -0.461 0.000 1.046 63 K CA 0.850 56.981 56.287 -0.261 0.000 0.952 63 K CB 0.017 32.216 32.500 -0.501 0.000 0.753 63 K HN 0.181 nan 8.250 nan 0.000 0.466 64 F N 1.222 121.167 119.950 -0.008 0.000 2.720 64 F HA 0.165 4.692 4.527 -0.000 0.000 0.301 64 F C 0.743 176.402 175.800 -0.235 0.000 1.103 64 F CA -0.424 57.531 58.000 -0.075 0.000 1.291 64 F CB 0.446 39.440 39.000 -0.010 0.000 1.086 64 F HN -0.245 nan 8.300 nan 0.000 0.592 65 K N 0.813 121.160 120.400 -0.088 0.000 2.382 65 K HA 0.311 4.630 4.320 -0.000 0.000 0.286 65 K C 0.980 177.412 176.600 -0.280 0.000 1.062 65 K CA 1.004 57.110 56.287 -0.301 0.000 1.000 65 K CB -0.186 32.245 32.500 -0.115 0.000 0.954 65 K HN 0.437 nan 8.250 nan 0.000 0.470 66 G N 3.639 112.199 108.800 -0.399 0.000 2.176 66 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 66 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 66 G C 0.511 175.278 174.900 -0.221 0.000 0.986 66 G CA 0.575 45.518 45.100 -0.263 0.000 0.643 66 G HN 0.715 nan 8.290 nan 0.000 0.522 67 K N -0.823 119.438 120.400 -0.231 0.000 2.511 67 K HA 0.771 5.091 4.320 -0.000 0.000 0.206 67 K C 0.888 177.377 176.600 -0.185 0.000 1.333 67 K CA 0.902 57.097 56.287 -0.153 0.000 0.957 67 K CB 0.720 33.173 32.500 -0.078 0.000 1.172 67 K HN 1.126 nan 8.250 nan 0.000 0.547 68 A N 0.868 123.518 122.820 -0.284 0.000 2.355 68 A HA 0.699 5.019 4.320 -0.000 0.000 0.324 68 A C -1.060 176.153 177.584 -0.618 0.000 1.117 68 A CA -0.607 51.196 52.037 -0.389 0.000 0.785 68 A CB 1.787 20.567 19.000 -0.367 0.000 1.254 68 A HN 0.146 nan 8.150 nan 0.000 0.453 69 T N 1.896 116.138 114.554 -0.520 0.000 2.928 69 T HA 0.591 4.941 4.350 -0.000 0.000 0.296 69 T C -1.292 173.277 174.700 -0.219 0.000 1.000 69 T CA -0.060 61.813 62.100 -0.377 0.000 0.989 69 T CB 0.393 69.132 68.868 -0.214 0.000 1.005 69 T HN 0.339 nan 8.240 nan 0.000 0.442 70 F N 2.478 122.503 119.950 0.125 0.000 2.450 70 F HA 0.789 5.316 4.527 -0.000 0.000 0.332 70 F C 1.059 176.926 175.800 0.112 0.000 1.093 70 F CA -0.856 57.188 58.000 0.073 0.000 1.003 70 F CB 1.790 40.837 39.000 0.079 0.000 1.151 70 F HN 0.623 nan 8.300 nan 0.000 0.474 71 T N -0.723 114.045 114.554 0.357 0.000 2.802 71 T HA 0.914 5.264 4.350 -0.000 0.000 0.311 71 T C -1.141 173.774 174.700 0.359 0.000 1.405 71 T CA -0.737 61.528 62.100 0.275 0.000 1.016 71 T CB 1.710 70.680 68.868 0.170 0.000 1.352 71 T HN 0.992 nan 8.240 nan 0.000 0.498 72 A N 0.178 123.181 122.820 0.306 0.000 2.552 72 A HA 0.899 5.219 4.320 -0.000 0.000 0.288 72 A C -1.544 176.253 177.584 0.355 0.000 1.193 72 A CA -0.626 51.612 52.037 0.335 0.000 0.713 72 A CB 1.769 20.859 19.000 0.150 0.000 1.305 72 A HN 0.963 nan 8.150 nan 0.000 0.424 73 D N -0.806 119.836 120.400 0.403 0.000 3.250 73 D HA 0.197 4.837 4.640 -0.000 0.000 0.252 73 D C 1.065 177.537 176.300 0.286 0.000 1.342 73 D CA 0.601 54.781 54.000 0.300 0.000 0.807 73 D CB -0.020 40.968 40.800 0.313 0.000 1.449 73 D HN 0.564 nan 8.370 nan 0.000 0.610 74 T N -1.801 112.959 114.554 0.345 0.000 2.714 74 T HA -0.316 4.034 4.350 -0.000 0.000 0.268 74 T C 2.035 176.804 174.700 0.116 0.000 1.036 74 T CA 1.975 64.294 62.100 0.366 0.000 1.148 74 T CB -0.411 68.597 68.868 0.233 0.000 0.856 74 T HN 0.269 nan 8.240 nan 0.000 0.462 75 S N 2.722 118.474 115.700 0.087 0.000 2.365 75 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 75 S C 1.950 176.536 174.600 -0.023 0.000 1.037 75 S CA 1.782 60.000 58.200 0.029 0.000 1.060 75 S CB -1.062 62.158 63.200 0.034 0.000 0.974 75 S HN 0.887 nan 8.310 nan 0.000 0.427 76 S N 0.782 116.471 115.700 -0.018 0.000 2.526 76 S HA 0.350 4.820 4.470 -0.000 0.000 0.247 76 S C 0.246 174.729 174.600 -0.196 0.000 1.076 76 S CA -0.260 57.895 58.200 -0.074 0.000 1.105 76 S CB -1.396 61.798 63.200 -0.011 0.000 0.793 76 S HN 0.620 nan 8.310 nan 0.000 0.458 77 N N 0.868 119.341 118.700 -0.378 0.000 2.677 77 N HA -0.136 4.603 4.740 -0.000 0.000 0.249 77 N C -0.890 174.052 175.510 -0.946 0.000 1.073 77 N CA 1.232 53.694 53.050 -0.980 0.000 0.737 77 N CB -0.938 37.060 38.487 -0.815 0.000 0.999 77 N HN 0.552 nan 8.380 nan 0.000 0.543 78 T N 0.003 114.348 114.554 -0.348 0.000 2.856 78 T HA 0.670 5.020 4.350 -0.000 0.000 0.283 78 T C -0.059 174.703 174.700 0.103 0.000 1.008 78 T CA -0.517 61.480 62.100 -0.172 0.000 0.997 78 T CB 2.288 70.989 68.868 -0.278 0.000 0.992 78 T HN 0.270 nan 8.240 nan 0.000 0.454 79 A N 2.322 125.179 122.820 0.062 0.000 2.356 79 A HA 0.890 5.210 4.320 -0.000 0.000 0.323 79 A C -1.679 175.920 177.584 0.025 0.000 1.119 79 A CA -0.688 51.473 52.037 0.206 0.000 0.790 79 A CB 0.855 20.057 19.000 0.337 0.000 1.273 79 A HN 0.764 nan 8.150 nan 0.000 0.452 80 Y N -0.358 120.118 120.300 0.294 0.000 2.602 80 Y HA 0.730 5.280 4.550 -0.000 0.000 0.342 80 Y C -0.011 175.870 175.900 -0.032 0.000 1.029 80 Y CA -1.050 57.150 58.100 0.166 0.000 1.080 80 Y CB 2.072 40.584 38.460 0.088 0.000 1.284 80 Y HN 0.642 nan 8.280 nan 0.000 0.485 81 M N 2.282 121.783 119.600 -0.166 0.000 2.204 81 M HA 0.338 4.818 4.480 -0.000 0.000 0.293 81 M C -1.560 174.590 176.300 -0.251 0.000 0.994 81 M CA -0.526 54.537 55.300 -0.396 0.000 0.925 81 M CB 1.920 33.876 32.600 -1.072 0.000 1.577 81 M HN 0.869 nan 8.290 nan 0.000 0.439 82 Q N 4.907 124.585 119.800 -0.202 0.000 2.293 82 Q HA 0.647 4.987 4.340 -0.000 0.000 0.261 82 Q C -2.063 173.799 176.000 -0.230 0.000 0.960 82 Q CA -0.602 55.094 55.803 -0.178 0.000 0.882 82 Q CB 1.685 30.341 28.738 -0.136 0.000 1.275 82 Q HN 0.794 nan 8.270 nan 0.000 0.445 83 L N 2.750 123.847 121.223 -0.211 0.000 2.346 83 L HA 0.551 4.891 4.340 -0.000 0.000 0.276 83 L C -0.375 176.421 176.870 -0.124 0.000 1.006 83 L CA -0.541 54.188 54.840 -0.184 0.000 0.817 83 L CB 2.117 44.050 42.059 -0.209 0.000 1.272 83 L HN 0.796 nan 8.230 nan 0.000 0.421 84 S N -0.145 115.494 115.700 -0.102 0.000 2.715 84 S HA 0.566 5.036 4.470 -0.000 0.000 0.307 84 S C 0.051 174.617 174.600 -0.056 0.000 1.119 84 S CA -0.698 57.455 58.200 -0.078 0.000 0.937 84 S CB 1.753 64.900 63.200 -0.088 0.000 1.150 84 S HN 0.549 nan 8.310 nan 0.000 0.521 85 S N 0.041 115.715 115.700 -0.044 0.000 3.628 85 S HA -0.115 4.355 4.470 -0.000 0.000 0.373 85 S C 0.037 174.626 174.600 -0.018 0.000 0.968 85 S CA 0.167 58.347 58.200 -0.032 0.000 1.215 85 S CB -1.912 61.265 63.200 -0.038 0.000 0.912 85 S HN 0.602 nan 8.310 nan 0.000 0.495 86 L N 1.489 122.705 121.223 -0.012 0.000 2.453 86 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 86 L C 1.231 178.110 176.870 0.015 0.000 1.182 86 L CA 0.456 55.301 54.840 0.007 0.000 0.858 86 L CB 0.618 42.682 42.059 0.010 0.000 1.120 86 L HN 0.567 nan 8.230 nan 0.000 0.474 87 T N -2.165 112.405 114.554 0.027 0.000 2.858 87 T HA 0.244 4.593 4.350 -0.000 0.000 0.285 87 T C 0.966 175.691 174.700 0.042 0.000 1.052 87 T CA -0.071 62.044 62.100 0.025 0.000 1.009 87 T CB 1.542 70.420 68.868 0.018 0.000 1.241 87 T HN 0.565 nan 8.240 nan 0.000 0.542 88 S N -0.200 115.522 115.700 0.037 0.000 2.428 88 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 88 S C 1.350 175.983 174.600 0.055 0.000 1.014 88 S CA 0.600 58.829 58.200 0.049 0.000 0.957 88 S CB -0.725 62.498 63.200 0.037 0.000 0.784 88 S HN 0.740 nan 8.310 nan 0.000 0.499 89 E N 1.466 121.695 120.200 0.048 0.000 2.455 89 E HA -0.107 4.243 4.350 -0.000 0.000 0.202 89 E C 0.610 177.251 176.600 0.070 0.000 1.045 89 E CA 0.753 57.180 56.400 0.045 0.000 0.872 89 E CB -0.293 29.433 29.700 0.042 0.000 0.792 89 E HN 0.680 nan 8.360 nan 0.000 0.542 90 D N 0.555 121.016 120.400 0.102 0.000 2.354 90 D HA 0.025 4.665 4.640 -0.000 0.000 0.209 90 D C 0.091 176.521 176.300 0.217 0.000 1.015 90 D CA 0.186 54.296 54.000 0.184 0.000 0.867 90 D CB 0.359 41.254 40.800 0.157 0.000 0.933 90 D HN -0.091 nan 8.370 nan 0.000 0.520 91 S N 0.731 116.507 115.700 0.127 0.000 2.516 91 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 91 S C 0.311 174.923 174.600 0.021 0.000 1.286 91 S CA -0.226 58.038 58.200 0.107 0.000 1.066 91 S CB 1.219 64.476 63.200 0.095 0.000 0.884 91 S HN 0.365 nan 8.310 nan 0.000 0.491 92 A N 2.982 125.788 122.820 -0.023 0.000 2.402 92 A HA 0.538 4.858 4.320 -0.000 0.000 0.295 92 A C -1.498 175.920 177.584 -0.276 0.000 1.001 92 A CA -0.799 51.112 52.037 -0.210 0.000 0.592 92 A CB 0.372 19.132 19.000 -0.400 0.000 1.404 92 A HN 0.551 nan 8.150 nan 0.000 0.493 93 V N 0.670 120.379 119.914 -0.342 0.000 2.427 93 V HA 0.548 4.667 4.120 -0.000 0.000 0.286 93 V C -1.100 174.630 176.094 -0.607 0.000 1.034 93 V CA -0.216 61.858 62.300 -0.378 0.000 0.893 93 V CB 0.875 32.508 31.823 -0.316 0.000 0.982 93 V HN 0.665 nan 8.190 nan 0.000 0.452 94 Y N 3.668 123.840 120.300 -0.212 0.000 2.341 94 Y HA 0.643 5.193 4.550 -0.000 0.000 0.337 94 Y C -0.460 175.326 175.900 -0.190 0.000 1.014 94 Y CA -0.591 57.473 58.100 -0.060 0.000 1.111 94 Y CB 1.351 39.870 38.460 0.098 0.000 1.194 94 Y HN 0.532 nan 8.280 nan 0.000 0.462 95 Y N 1.673 122.166 120.300 0.322 0.000 2.429 95 Y HA 0.548 5.098 4.550 -0.000 0.000 0.342 95 Y C 0.081 175.929 175.900 -0.087 0.000 1.004 95 Y CA -1.469 56.743 58.100 0.187 0.000 1.075 95 Y CB 1.290 39.943 38.460 0.323 0.000 1.214 95 Y HN 0.708 nan 8.280 nan 0.000 0.455 96 c N 0.739 119.160 118.600 -0.299 0.000 2.366 96 c HA 1.011 5.581 4.570 -0.000 0.000 0.345 96 c C -0.014 173.754 174.090 -0.537 0.000 1.209 96 c CA -0.811 54.959 56.329 -0.930 0.000 2.050 96 c CB 0.225 41.938 42.510 -1.329 0.000 2.359 96 c HN 1.019 nan 8.230 nan 0.000 0.527 97 A N 2.608 125.024 122.820 -0.673 0.000 2.488 97 A HA 0.744 5.064 4.320 -0.000 0.000 0.298 97 A C -0.450 176.902 177.584 -0.386 0.000 1.044 97 A CA -0.612 51.024 52.037 -0.668 0.000 0.693 97 A CB 0.918 19.110 19.000 -1.346 0.000 1.272 97 A HN 1.025 nan 8.150 nan 0.000 0.402 98 R N 1.256 121.624 120.500 -0.221 0.000 2.537 98 R HA 0.315 4.655 4.340 -0.000 0.000 0.280 98 R C 0.658 176.977 176.300 0.032 0.000 1.058 98 R CA 0.643 56.667 56.100 -0.126 0.000 1.057 98 R CB 0.566 30.670 30.300 -0.327 0.000 0.973 98 R HN 0.886 nan 8.270 nan 0.000 0.438 99 G N 3.706 112.606 108.800 0.166 0.000 2.915 99 G HA2 0.042 4.002 3.960 -0.000 0.000 0.298 99 G HA3 0.042 4.002 3.960 -0.000 0.000 0.298 99 G C -0.251 174.804 174.900 0.258 0.000 0.837 99 G CA -0.411 44.852 45.100 0.273 0.000 1.752 99 G HN 0.769 nan 8.290 nan 0.000 0.526 100 D N 1.678 122.156 120.400 0.131 0.000 2.427 100 D HA 0.198 4.838 4.640 -0.000 0.000 0.224 100 D C 1.708 177.992 176.300 -0.026 0.000 1.157 100 D CA 0.628 54.693 54.000 0.108 0.000 0.828 100 D CB 1.022 41.870 40.800 0.080 0.000 0.974 100 D HN 0.587 nan 8.370 nan 0.000 0.498 101 G N 2.505 111.236 108.800 -0.115 0.000 5.259 101 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.288 101 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.288 101 G C 0.301 174.948 174.900 -0.422 0.000 1.534 101 G CA -0.069 44.905 45.100 -0.211 0.000 1.031 101 G HN 0.437 nan 8.290 nan 0.000 0.724 102 N N 1.166 119.679 118.700 -0.312 0.000 2.467 102 N HA 0.409 5.149 4.740 -0.000 0.000 0.262 102 N C -1.119 174.168 175.510 -0.372 0.000 1.234 102 N CA 0.139 52.991 53.050 -0.330 0.000 0.952 102 N CB 0.959 39.359 38.487 -0.144 0.000 1.158 102 N HN 0.421 nan 8.380 nan 0.000 0.463 103 Y N -0.803 119.462 120.300 -0.058 0.000 2.417 103 Y HA 0.420 4.970 4.550 -0.000 0.000 0.336 103 Y C 1.215 177.074 175.900 -0.068 0.000 0.961 103 Y CA -0.868 57.089 58.100 -0.239 0.000 1.215 103 Y CB 1.578 39.638 38.460 -0.667 0.000 1.120 103 Y HN 0.799 nan 8.280 nan 0.000 0.499 104 G N 1.671 110.446 108.800 -0.041 0.000 2.833 104 G HA2 0.031 3.991 3.960 -0.000 0.000 0.210 104 G HA3 0.031 3.991 3.960 -0.000 0.000 0.210 104 G C -0.506 174.149 174.900 -0.408 0.000 1.139 104 G CA 0.191 45.171 45.100 -0.201 0.000 0.771 104 G HN 0.450 nan 8.290 nan 0.000 0.535 105 Y N -0.525 119.776 120.300 0.002 0.000 2.332 105 Y HA 0.574 5.124 4.550 -0.000 0.000 0.326 105 Y C -0.820 175.022 175.900 -0.097 0.000 0.978 105 Y CA -1.806 56.297 58.100 0.007 0.000 1.205 105 Y CB 0.966 39.366 38.460 -0.101 0.000 1.131 105 Y HN 0.039 nan 8.280 nan 0.000 0.462 106 W N 1.131 122.460 121.300 0.049 0.000 2.578 106 W HA 0.742 5.402 4.660 -0.000 0.000 0.364 106 W C 0.618 177.156 176.519 0.032 0.000 1.144 106 W CA -0.756 56.588 57.345 -0.003 0.000 1.242 106 W CB 1.127 30.551 29.460 -0.059 0.000 1.382 106 W HN 0.644 nan 8.180 nan 0.000 0.625 107 G N 0.270 109.243 108.800 0.289 0.000 2.537 107 G HA2 0.279 4.239 3.960 -0.000 0.000 0.297 107 G HA3 0.279 4.239 3.960 -0.000 0.000 0.297 107 G C 0.321 175.404 174.900 0.304 0.000 1.310 107 G CA -0.410 44.808 45.100 0.197 0.000 1.027 107 G HN 0.455 nan 8.290 nan 0.000 0.505 108 Q N -0.554 119.368 119.800 0.203 0.000 2.425 108 Q HA 0.290 4.630 4.340 -0.000 0.000 0.204 108 Q C 0.746 176.860 176.000 0.190 0.000 0.933 108 Q CA 0.850 56.767 55.803 0.190 0.000 0.939 108 Q CB -0.046 28.756 28.738 0.106 0.000 1.044 108 Q HN 1.837 nan 8.270 nan 0.000 0.513 109 G N 0.417 109.268 108.800 0.085 0.000 2.712 109 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 109 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 109 G C -0.972 173.862 174.900 -0.109 0.000 1.181 109 G CA -0.308 44.596 45.100 -0.327 0.000 0.762 109 G HN 0.178 nan 8.290 nan 0.000 0.641 110 T N 2.117 116.622 114.554 -0.082 0.000 2.812 110 T HA 0.666 5.016 4.350 -0.000 0.000 0.282 110 T C 0.328 175.051 174.700 0.038 0.000 0.990 110 T CA -0.168 61.951 62.100 0.031 0.000 0.960 110 T CB 1.577 70.520 68.868 0.125 0.000 0.948 110 T HN 0.766 nan 8.240 nan 0.000 0.438 111 T N 3.929 118.498 114.554 0.027 0.000 2.780 111 T HA 0.490 4.840 4.350 -0.000 0.000 0.294 111 T C -0.413 174.345 174.700 0.097 0.000 0.949 111 T CA -0.500 61.622 62.100 0.037 0.000 1.074 111 T CB 0.562 69.431 68.868 0.002 0.000 0.910 111 T HN 0.290 nan 8.240 nan 0.000 0.501 112 L N 3.776 125.097 121.223 0.164 0.000 2.322 112 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 112 L C -0.322 176.634 176.870 0.143 0.000 1.014 112 L CA 0.001 54.944 54.840 0.173 0.000 0.815 112 L CB 1.794 44.022 42.059 0.282 0.000 1.247 112 L HN 0.572 nan 8.230 nan 0.000 0.421 113 T N 4.593 119.219 114.554 0.120 0.000 2.809 113 T HA 0.551 4.901 4.350 -0.000 0.000 0.284 113 T C -0.797 173.995 174.700 0.153 0.000 0.992 113 T CA -0.368 61.816 62.100 0.140 0.000 0.957 113 T CB 1.257 70.213 68.868 0.148 0.000 0.942 113 T HN 0.324 nan 8.240 nan 0.000 0.439 114 V N 3.119 123.118 119.914 0.142 0.000 2.370 114 V HA 0.793 4.913 4.120 -0.000 0.000 0.279 114 V C 0.157 176.321 176.094 0.116 0.000 1.029 114 V CA -0.474 61.896 62.300 0.116 0.000 0.870 114 V CB 1.306 33.180 31.823 0.085 0.000 0.984 114 V HN 0.890 nan 8.190 nan 0.000 0.451 115 S N 2.385 118.153 115.700 0.114 0.000 2.548 115 S HA 0.344 4.814 4.470 -0.000 0.000 0.278 115 S C 0.359 174.946 174.600 -0.021 0.000 1.150 115 S CA 0.046 58.272 58.200 0.044 0.000 0.907 115 S CB 2.002 65.265 63.200 0.104 0.000 1.108 115 S HN 0.987 nan 8.310 nan 0.000 0.459 116 S N 2.299 117.942 115.700 -0.095 0.000 2.614 116 S HA 0.555 5.025 4.470 -0.000 0.000 0.230 116 S C 0.654 175.142 174.600 -0.187 0.000 0.952 116 S CA 0.038 58.179 58.200 -0.099 0.000 0.949 116 S CB 0.030 63.187 63.200 -0.072 0.000 0.786 116 S HN 0.974 nan 8.310 nan 0.000 0.478 117 A N 1.823 124.420 122.820 -0.371 0.000 2.304 117 A HA 0.735 5.055 4.320 -0.000 0.000 0.271 117 A C 0.422 177.736 177.584 -0.448 0.000 1.091 117 A CA -0.489 51.204 52.037 -0.575 0.000 0.812 117 A CB 0.554 18.888 19.000 -1.110 0.000 1.056 117 A HN 0.663 nan 8.150 nan 0.000 0.489 118 S N -0.217 115.318 115.700 -0.275 0.000 2.566 118 S HA 0.642 5.111 4.470 -0.000 0.000 0.298 118 S C -0.074 174.623 174.600 0.162 0.000 1.083 118 S CA -0.540 57.660 58.200 0.000 0.000 0.978 118 S CB 0.915 64.114 63.200 -0.002 0.000 1.073 118 S HN 0.871 nan 8.310 nan 0.000 0.491 119 T N 2.099 116.813 114.554 0.266 0.000 2.923 119 T HA 0.292 4.641 4.350 -0.000 0.000 0.320 119 T C -0.181 174.654 174.700 0.225 0.000 1.074 119 T CA 0.067 62.356 62.100 0.315 0.000 1.131 119 T CB -0.220 68.790 68.868 0.236 0.000 1.058 119 T HN 0.785 nan 8.240 nan 0.000 0.535 120 T N 3.837 118.540 114.554 0.247 0.000 4.328 120 T HA 0.314 4.664 4.350 -0.000 0.000 0.356 120 T C -2.883 171.857 174.700 0.067 0.000 0.889 120 T CA -0.903 61.278 62.100 0.135 0.000 0.998 120 T CB 1.556 70.487 68.868 0.105 0.000 1.122 120 T HN 0.379 nan 8.240 nan 0.000 0.467 121 P HA 0.330 nan 4.420 nan 0.000 0.272 121 P C -2.632 174.604 177.300 -0.107 0.000 1.230 121 P CA -1.338 61.712 63.100 -0.084 0.000 0.788 121 P CB -0.251 31.453 31.700 0.008 0.000 0.949 122 P HA 0.149 nan 4.420 nan 0.000 0.276 122 P C -0.546 176.653 177.300 -0.170 0.000 1.252 122 P CA -0.335 62.695 63.100 -0.118 0.000 0.802 122 P CB 0.519 32.098 31.700 -0.200 0.000 1.035 123 S N 0.317 115.869 115.700 -0.247 0.000 2.665 123 S HA 0.226 4.696 4.470 -0.000 0.000 0.230 123 S C 0.022 174.125 174.600 -0.829 0.000 1.326 123 S CA -0.588 57.305 58.200 -0.512 0.000 1.055 123 S CB -0.535 62.341 63.200 -0.540 0.000 1.178 123 S HN 0.163 nan 8.310 nan 0.000 0.489 124 V N 4.450 124.051 119.914 -0.521 0.000 2.425 124 V HA 0.161 4.281 4.120 -0.000 0.000 0.276 124 V C -0.335 175.533 176.094 -0.377 0.000 1.017 124 V CA 0.258 62.326 62.300 -0.388 0.000 1.062 124 V CB -1.086 30.606 31.823 -0.219 0.000 0.997 124 V HN 0.500 nan 8.190 nan 0.000 0.476 125 F N 6.579 126.538 119.950 0.014 0.000 2.480 125 F HA 0.676 5.203 4.527 -0.000 0.000 0.329 125 F C -2.391 173.434 175.800 0.041 0.000 1.091 125 F CA -3.304 54.712 58.000 0.027 0.000 0.972 125 F CB 1.676 40.696 39.000 0.033 0.000 1.150 125 F HN 0.283 nan 8.300 nan 0.000 0.467 126 P HA 0.405 nan 4.420 nan 0.000 0.304 126 P C -1.135 176.267 177.300 0.171 0.000 1.360 126 P CA -0.476 62.733 63.100 0.181 0.000 0.869 126 P CB 1.212 32.998 31.700 0.144 0.000 0.988 127 L N 2.318 123.651 121.223 0.183 0.000 2.282 127 L HA 0.574 4.914 4.340 -0.000 0.000 0.287 127 L C 0.729 177.671 176.870 0.121 0.000 1.075 127 L CA -0.850 54.074 54.840 0.140 0.000 0.839 127 L CB 0.422 42.566 42.059 0.141 0.000 1.219 127 L HN 0.334 nan 8.230 nan 0.000 0.434 128 A N 5.615 128.489 122.820 0.090 0.000 2.409 128 A HA 0.465 4.785 4.320 -0.000 0.000 0.267 128 A C -2.039 175.577 177.584 0.052 0.000 1.127 128 A CA -1.277 50.802 52.037 0.071 0.000 0.795 128 A CB -0.306 18.728 19.000 0.057 0.000 1.061 128 A HN 0.484 nan 8.150 nan 0.000 0.502 129 P HA -0.032 nan 4.420 nan 0.000 0.242 129 P C 0.821 178.135 177.300 0.024 0.000 1.116 129 P CA 1.091 64.209 63.100 0.030 0.000 0.954 129 P CB -0.204 31.507 31.700 0.018 0.000 0.908 130 G N 3.134 111.949 108.800 0.024 0.000 2.417 130 G HA2 0.047 4.007 3.960 -0.000 0.000 0.285 130 G HA3 0.047 4.007 3.960 -0.000 0.000 0.285 130 G C 0.994 175.902 174.900 0.013 0.000 0.715 130 G CA 0.729 45.839 45.100 0.017 0.000 1.206 130 G HN 0.607 nan 8.290 nan 0.000 0.292 131 S N 1.942 117.649 115.700 0.012 0.000 1.294 131 S HA -0.138 4.332 4.470 -0.000 0.000 0.250 131 S C 1.785 176.390 174.600 0.009 0.000 0.605 131 S CA 1.730 59.936 58.200 0.010 0.000 1.070 131 S CB -1.633 61.572 63.200 0.007 0.000 1.070 131 S HN 2.816 nan 8.310 nan 0.000 0.495 132 A N 0.435 123.260 122.820 0.008 0.000 2.872 132 A HA 0.151 4.471 4.320 -0.000 0.000 0.273 132 A C 1.085 178.671 177.584 0.004 0.000 1.442 132 A CA 1.432 53.472 52.037 0.006 0.000 0.801 132 A CB -2.878 16.127 19.000 0.008 0.000 1.031 132 A HN 2.435 nan 8.150 nan 0.000 0.582 133 A N -0.446 122.376 122.820 0.003 0.000 2.520 133 A HA 0.167 4.487 4.320 -0.000 0.000 0.279 133 A C 1.231 178.815 177.584 0.001 0.000 1.031 133 A CA 1.382 53.420 52.037 0.002 0.000 0.943 133 A CB -0.228 18.773 19.000 0.002 0.000 0.899 133 A HN 0.969 nan 8.150 nan 0.000 0.508 134 Q N 1.844 121.645 119.800 0.002 0.000 2.217 134 Q HA -0.126 4.213 4.340 -0.000 0.000 0.209 134 Q C 1.298 177.298 176.000 -0.000 0.000 0.988 134 Q CA 2.172 57.976 55.803 0.001 0.000 0.878 134 Q CB -0.497 28.242 28.738 0.002 0.000 0.909 134 Q HN 0.764 nan 8.270 nan 0.000 0.424 135 T N 1.156 115.710 114.554 0.000 0.000 3.792 135 T HA 0.163 4.513 4.350 -0.000 0.000 0.233 135 T C -0.305 174.395 174.700 -0.001 0.000 0.860 135 T CA -0.048 62.052 62.100 -0.000 0.000 0.915 135 T CB -0.704 68.164 68.868 0.000 0.000 1.216 135 T HN 0.142 nan 8.240 nan 0.000 0.664 136 N N -0.241 118.458 118.700 -0.002 0.000 2.446 136 N HA 0.229 4.969 4.740 -0.000 0.000 0.272 136 N C 0.929 176.436 175.510 -0.005 0.000 1.127 136 N CA -0.203 52.846 53.050 -0.003 0.000 0.896 136 N CB 1.613 40.099 38.487 -0.003 0.000 1.658 136 N HN 0.040 nan 8.380 nan 0.000 0.483 137 S N 2.410 118.106 115.700 -0.006 0.000 2.335 137 S HA 0.059 4.529 4.470 -0.000 0.000 0.216 137 S C 0.776 175.370 174.600 -0.011 0.000 1.032 137 S CA 0.773 58.969 58.200 -0.007 0.000 1.000 137 S CB -0.073 63.123 63.200 -0.007 0.000 0.928 137 S HN 0.585 nan 8.310 nan 0.000 0.434 138 M N 0.573 120.165 119.600 -0.013 0.000 2.644 138 M HA 0.693 5.173 4.480 -0.000 0.000 0.316 138 M C -1.194 175.094 176.300 -0.020 0.000 1.200 138 M CA -0.598 54.691 55.300 -0.019 0.000 0.944 138 M CB 2.275 34.863 32.600 -0.020 0.000 1.691 138 M HN 0.239 nan 8.290 nan 0.000 0.471 139 V N 1.458 121.354 119.914 -0.030 0.000 2.925 139 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 139 V C -1.246 174.816 176.094 -0.053 0.000 1.104 139 V CA -0.275 62.006 62.300 -0.031 0.000 0.954 139 V CB 2.670 34.477 31.823 -0.026 0.000 1.022 139 V HN 0.876 nan 8.190 nan 0.000 0.427 140 T N 7.505 122.034 114.554 -0.041 0.000 2.758 140 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 140 T C -0.914 173.758 174.700 -0.046 0.000 0.981 140 T CA -0.263 61.803 62.100 -0.057 0.000 0.965 140 T CB 0.994 69.855 68.868 -0.012 0.000 0.927 140 T HN 0.391 nan 8.240 nan 0.000 0.448 141 L N 2.868 124.028 121.223 -0.105 0.000 2.346 141 L HA 0.782 5.122 4.340 -0.000 0.000 0.276 141 L C 0.755 177.619 176.870 -0.010 0.000 1.006 141 L CA -0.307 54.508 54.840 -0.042 0.000 0.817 141 L CB 1.557 43.578 42.059 -0.063 0.000 1.272 141 L HN 0.815 nan 8.230 nan 0.000 0.421 142 G N 0.167 109.074 108.800 0.179 0.000 2.820 142 G HA2 0.617 4.577 3.960 -0.000 0.000 0.291 142 G HA3 0.617 4.577 3.960 -0.000 0.000 0.291 142 G C -1.514 173.723 174.900 0.561 0.000 1.323 142 G CA -0.414 44.903 45.100 0.360 0.000 1.055 142 G HN 0.622 nan 8.290 nan 0.000 0.520 143 c N -0.354 118.531 118.600 0.476 0.000 2.608 143 c HA 0.646 5.215 4.570 -0.000 0.000 0.325 143 c C -0.499 173.700 174.090 0.181 0.000 1.147 143 c CA -0.630 55.841 56.329 0.237 0.000 1.359 143 c CB 0.380 42.876 42.510 -0.023 0.000 1.912 143 c HN 0.645 nan 8.230 nan 0.000 0.466 144 L N 5.419 126.730 121.223 0.147 0.000 2.287 144 L HA 0.664 5.004 4.340 -0.000 0.000 0.287 144 L C -0.615 176.280 176.870 0.041 0.000 1.022 144 L CA -0.226 54.702 54.840 0.146 0.000 0.814 144 L CB 1.340 43.547 42.059 0.247 0.000 1.217 144 L HN 0.500 nan 8.230 nan 0.000 0.420 145 V N 4.844 124.788 119.914 0.050 0.000 2.347 145 V HA 0.438 4.558 4.120 -0.000 0.000 0.280 145 V C -0.091 176.070 176.094 0.112 0.000 1.021 145 V CA -0.686 61.610 62.300 -0.006 0.000 0.847 145 V CB 1.237 33.020 31.823 -0.066 0.000 0.990 145 V HN 0.641 nan 8.190 nan 0.000 0.444 146 K N 2.965 123.393 120.400 0.047 0.000 2.328 146 K HA 0.628 4.948 4.320 -0.000 0.000 0.246 146 K C 0.881 177.555 176.600 0.124 0.000 0.955 146 K CA -0.164 56.194 56.287 0.119 0.000 0.817 146 K CB 1.830 34.422 32.500 0.155 0.000 1.208 146 K HN 0.915 nan 8.250 nan 0.000 0.432 147 G N 3.292 112.168 108.800 0.126 0.000 2.451 147 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.296 147 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.296 147 G C -0.246 174.712 174.900 0.097 0.000 0.922 147 G CA 1.378 46.525 45.100 0.078 0.000 1.074 147 G HN 0.596 nan 8.290 nan 0.000 0.509 148 Y N -1.923 118.397 120.300 0.034 0.000 2.340 148 Y HA 0.831 5.381 4.550 -0.000 0.000 0.327 148 Y C -0.154 175.897 175.900 0.252 0.000 1.321 148 Y CA -2.774 55.300 58.100 -0.045 0.000 1.433 148 Y CB 1.034 39.305 38.460 -0.315 0.000 1.373 148 Y HN 0.399 nan 8.280 nan 0.000 0.538 149 F N 1.685 121.720 119.950 0.142 0.000 2.669 149 F HA 0.518 5.045 4.527 -0.000 0.000 0.315 149 F C -3.010 173.040 175.800 0.417 0.000 1.109 149 F CA -2.148 55.998 58.000 0.244 0.000 1.028 149 F CB 1.618 40.649 39.000 0.052 0.000 1.287 149 F HN 0.424 nan 8.300 nan 0.000 0.452 150 P HA 0.279 nan 4.420 nan 0.000 0.344 150 P C -0.995 176.319 177.300 0.022 0.000 1.321 150 P CA -0.041 62.622 63.100 -0.728 0.000 0.773 150 P CB 0.718 31.992 31.700 -0.710 0.000 1.723 151 E N -0.186 119.939 120.200 -0.124 0.000 2.283 151 E HA 0.382 4.731 4.350 -0.000 0.000 0.271 151 E C -1.863 174.704 176.600 -0.055 0.000 1.031 151 E CA -1.255 55.133 56.400 -0.019 0.000 0.868 151 E CB 0.230 29.807 29.700 -0.205 0.000 1.094 151 E HN 0.431 nan 8.360 nan 0.000 0.401 152 P HA 0.433 nan 4.420 nan 0.000 0.319 152 P C -1.041 176.251 177.300 -0.014 0.000 1.291 152 P CA -0.641 62.467 63.100 0.013 0.000 0.817 152 P CB 1.452 33.122 31.700 -0.050 0.000 1.349 153 V N -1.183 118.649 119.914 -0.137 0.000 2.960 153 V HA 0.631 4.751 4.120 -0.000 0.000 0.315 153 V C -0.930 175.059 176.094 -0.174 0.000 1.087 153 V CA -0.376 61.760 62.300 -0.274 0.000 0.982 153 V CB 2.207 33.617 31.823 -0.687 0.000 1.039 153 V HN 0.736 nan 8.190 nan 0.000 0.437 154 T N 3.771 118.229 114.554 -0.159 0.000 2.841 154 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 154 T C -0.929 173.681 174.700 -0.150 0.000 0.991 154 T CA -0.412 61.613 62.100 -0.126 0.000 0.966 154 T CB 1.462 70.271 68.868 -0.098 0.000 0.962 154 T HN 0.531 nan 8.240 nan 0.000 0.438 155 V N 3.002 122.831 119.914 -0.142 0.000 2.628 155 V HA 0.895 5.015 4.120 -0.000 0.000 0.306 155 V C 0.241 176.225 176.094 -0.183 0.000 1.045 155 V CA -0.873 61.301 62.300 -0.209 0.000 0.905 155 V CB 1.847 33.532 31.823 -0.230 0.000 0.997 155 V HN 1.144 nan 8.190 nan 0.000 0.436 156 T N -0.717 113.668 114.554 -0.283 0.000 2.864 156 T HA 0.710 5.060 4.350 -0.000 0.000 0.299 156 T C -1.728 172.713 174.700 -0.432 0.000 1.166 156 T CA -0.719 61.270 62.100 -0.186 0.000 1.007 156 T CB 1.810 70.627 68.868 -0.085 0.000 1.219 156 T HN 0.501 nan 8.240 nan 0.000 0.506 157 W N 1.437 122.723 121.300 -0.023 0.000 2.600 157 W HA 0.558 5.217 4.660 -0.000 0.000 0.325 157 W C 0.661 177.172 176.519 -0.013 0.000 1.034 157 W CA -0.162 57.174 57.345 -0.014 0.000 1.226 157 W CB 1.048 30.500 29.460 -0.013 0.000 1.379 157 W HN 0.919 nan 8.180 nan 0.000 0.466 158 N N 0.779 119.582 118.700 0.173 0.000 1.961 158 N HA -0.267 4.472 4.740 -0.000 0.000 0.215 158 N C -0.238 175.298 175.510 0.042 0.000 0.579 158 N CA 2.068 55.178 53.050 0.101 0.000 4.210 158 N CB -1.113 37.439 38.487 0.108 0.000 0.734 158 N HN 0.370 nan 8.380 nan 0.000 0.239 159 S N -3.706 112.023 115.700 0.049 0.000 2.752 159 S HA 0.451 4.921 4.470 -0.000 0.000 0.279 159 S C 1.039 175.658 174.600 0.030 0.000 0.949 159 S CA 0.511 58.721 58.200 0.015 0.000 0.916 159 S CB 0.323 63.525 63.200 0.003 0.000 1.157 159 S HN 0.935 nan 8.310 nan 0.000 0.459 160 G N 1.937 110.745 108.800 0.013 0.000 3.202 160 G HA2 -0.411 3.548 3.960 -0.000 0.000 0.271 160 G HA3 -0.411 3.548 3.960 -0.000 0.000 0.271 160 G C 1.455 176.371 174.900 0.026 0.000 1.078 160 G CA 2.467 47.576 45.100 0.015 0.000 0.797 160 G HN 0.851 nan 8.290 nan 0.000 0.698 161 S N 0.158 115.875 115.700 0.028 0.000 2.335 161 S HA 0.004 4.474 4.470 -0.000 0.000 0.216 161 S C 1.159 175.780 174.600 0.035 0.000 1.032 161 S CA 0.674 58.889 58.200 0.025 0.000 1.000 161 S CB -0.332 62.879 63.200 0.019 0.000 0.928 161 S HN 0.419 nan 8.310 nan 0.000 0.434 162 L N 3.216 124.474 121.223 0.059 0.000 2.985 162 L HA 0.080 4.420 4.340 -0.000 0.000 0.292 162 L C -0.225 176.684 176.870 0.066 0.000 1.329 162 L CA 0.534 55.412 54.840 0.063 0.000 1.201 162 L CB -1.254 40.875 42.059 0.116 0.000 1.455 162 L HN -0.018 nan 8.230 nan 0.000 0.432 163 S N 0.576 116.290 115.700 0.024 0.000 2.751 163 S HA 0.145 4.615 4.470 -0.000 0.000 0.247 163 S C 1.221 175.802 174.600 -0.032 0.000 1.103 163 S CA 0.100 58.308 58.200 0.013 0.000 1.090 163 S CB 0.209 63.419 63.200 0.016 0.000 0.928 163 S HN 0.823 nan 8.310 nan 0.000 0.502 164 S N 1.640 117.307 115.700 -0.055 0.000 2.404 164 S HA 0.056 4.526 4.470 -0.000 0.000 0.191 164 S C 1.325 175.858 174.600 -0.111 0.000 1.254 164 S CA 0.624 58.778 58.200 -0.077 0.000 1.821 164 S CB -0.907 62.239 63.200 -0.091 0.000 0.822 164 S HN 0.522 nan 8.310 nan 0.000 0.370 165 G N 2.079 110.791 108.800 -0.147 0.000 3.963 165 G HA2 0.528 4.488 3.960 -0.000 0.000 0.315 165 G HA3 0.528 4.488 3.960 -0.000 0.000 0.315 165 G C -0.374 174.339 174.900 -0.311 0.000 1.254 165 G CA -0.302 44.683 45.100 -0.192 0.000 1.395 165 G HN 0.817 nan 8.290 nan 0.000 0.538 166 V N -0.617 119.077 119.914 -0.367 0.000 2.667 166 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 166 V C -0.989 174.692 176.094 -0.688 0.000 1.048 166 V CA -1.363 60.718 62.300 -0.365 0.000 0.928 166 V CB 1.434 33.218 31.823 -0.066 0.000 1.004 166 V HN 0.462 nan 8.190 nan 0.000 0.444 167 H N 1.591 120.598 119.070 -0.106 0.000 2.727 167 H HA 0.648 5.204 4.556 -0.000 0.000 0.330 167 H C -0.336 174.799 175.328 -0.323 0.000 0.986 167 H CA -0.310 55.536 56.048 -0.337 0.000 1.251 167 H CB 1.744 31.114 29.762 -0.653 0.000 1.493 167 H HN 0.869 nan 8.280 nan 0.000 0.515 168 T N 3.787 118.227 114.554 -0.190 0.000 2.799 168 T HA 0.320 4.670 4.350 -0.000 0.000 0.286 168 T C -0.135 174.451 174.700 -0.190 0.000 0.973 168 T CA -0.593 61.465 62.100 -0.069 0.000 1.035 168 T CB 0.464 69.334 68.868 0.004 0.000 0.932 168 T HN 0.202 nan 8.240 nan 0.000 0.469 169 F N 2.592 122.618 119.950 0.127 0.000 2.377 169 F HA 0.449 4.976 4.527 -0.000 0.000 0.328 169 F C -1.879 173.974 175.800 0.088 0.000 1.094 169 F CA -2.515 55.548 58.000 0.106 0.000 1.093 169 F CB 0.324 39.387 39.000 0.104 0.000 1.214 169 F HN 0.328 nan 8.300 nan 0.000 0.518 170 P HA 0.162 nan 4.420 nan 0.000 0.271 170 P C -1.083 176.320 177.300 0.171 0.000 1.216 170 P CA -0.277 62.920 63.100 0.162 0.000 0.776 170 P CB 0.558 32.340 31.700 0.137 0.000 0.881 171 A N 3.464 126.360 122.820 0.126 0.000 2.522 171 A HA 0.305 4.625 4.320 -0.000 0.000 0.256 171 A C 0.476 178.164 177.584 0.175 0.000 1.086 171 A CA -0.026 52.097 52.037 0.144 0.000 0.763 171 A CB -0.469 18.532 19.000 0.002 0.000 1.024 171 A HN 0.380 nan 8.150 nan 0.000 0.502 172 V N 2.513 122.552 119.914 0.208 0.000 3.561 172 V HA 0.514 4.634 4.120 -0.000 0.000 0.290 172 V C 0.278 176.523 176.094 0.252 0.000 1.052 172 V CA -0.765 61.654 62.300 0.197 0.000 0.973 172 V CB 0.875 32.775 31.823 0.129 0.000 1.243 172 V HN 0.719 nan 8.190 nan 0.000 0.432 173 L N 0.314 121.619 121.223 0.136 0.000 2.404 173 L HA 0.377 4.717 4.340 -0.000 0.000 0.272 173 L C 0.754 177.621 176.870 -0.005 0.000 0.980 173 L CA -0.277 54.574 54.840 0.017 0.000 0.836 173 L CB 1.929 43.955 42.059 -0.056 0.000 1.238 173 L HN 0.605 nan 8.230 nan 0.000 0.408 174 Q N 0.754 120.541 119.800 -0.022 0.000 1.937 174 Q HA 0.093 4.433 4.340 -0.000 0.000 0.198 174 Q C 0.367 176.343 176.000 -0.040 0.000 0.977 174 Q CA 0.937 56.733 55.803 -0.012 0.000 0.836 174 Q CB 0.276 29.017 28.738 0.005 0.000 0.899 174 Q HN 0.526 nan 8.270 nan 0.000 0.437 175 S N 0.201 115.857 115.700 -0.073 0.000 2.564 175 S HA 0.203 4.672 4.470 -0.000 0.000 0.141 175 S C -1.158 173.361 174.600 -0.136 0.000 1.474 175 S CA -0.207 57.943 58.200 -0.084 0.000 1.236 175 S CB -0.204 62.961 63.200 -0.058 0.000 1.481 175 S HN 0.290 nan 8.310 nan 0.000 0.397 176 D N 0.277 120.567 120.400 -0.184 0.000 2.553 176 D HA -0.128 4.512 4.640 -0.000 0.000 0.178 176 D C -0.097 175.972 176.300 -0.385 0.000 0.951 176 D CA 1.142 54.975 54.000 -0.279 0.000 1.015 176 D CB -0.753 39.890 40.800 -0.262 0.000 1.069 176 D HN 0.467 nan 8.370 nan 0.000 0.463 177 L N -0.336 120.711 121.223 -0.292 0.000 2.271 177 L HA 0.513 4.853 4.340 -0.000 0.000 0.265 177 L C -0.121 176.576 176.870 -0.288 0.000 1.013 177 L CA -0.904 53.779 54.840 -0.262 0.000 0.820 177 L CB 0.921 42.907 42.059 -0.122 0.000 1.352 177 L HN -0.224 nan 8.230 nan 0.000 0.443 178 Y N -0.413 119.759 120.300 -0.214 0.000 2.361 178 Y HA 0.447 4.997 4.550 -0.000 0.000 0.332 178 Y C 0.066 175.862 175.900 -0.174 0.000 1.101 178 Y CA -0.680 57.205 58.100 -0.358 0.000 1.137 178 Y CB 2.039 39.939 38.460 -0.933 0.000 1.207 178 Y HN 0.341 nan 8.280 nan 0.000 0.463 179 T N 5.110 119.785 114.554 0.201 0.000 2.879 179 T HA 0.611 4.961 4.350 -0.000 0.000 0.290 179 T C -1.103 173.759 174.700 0.271 0.000 0.993 179 T CA -0.635 61.604 62.100 0.232 0.000 0.975 179 T CB 1.105 70.064 68.868 0.153 0.000 0.981 179 T HN 0.584 nan 8.240 nan 0.000 0.439 180 L N 1.818 123.222 121.223 0.303 0.000 2.277 180 L HA 0.940 5.280 4.340 -0.000 0.000 0.254 180 L C -1.307 175.687 176.870 0.207 0.000 1.044 180 L CA -0.526 54.469 54.840 0.258 0.000 0.842 180 L CB 2.212 44.435 42.059 0.272 0.000 1.422 180 L HN 0.734 nan 8.230 nan 0.000 0.422 181 S N 0.687 116.535 115.700 0.247 0.000 2.548 181 S HA 0.463 4.933 4.470 -0.000 0.000 0.278 181 S C -1.294 173.557 174.600 0.418 0.000 1.150 181 S CA -0.607 57.764 58.200 0.285 0.000 0.907 181 S CB 1.637 64.989 63.200 0.252 0.000 1.108 181 S HN 0.618 nan 8.310 nan 0.000 0.459 182 S N 1.056 116.986 115.700 0.382 0.000 2.536 182 S HA 0.845 5.314 4.470 -0.000 0.000 0.298 182 S C -0.632 174.362 174.600 0.657 0.000 1.083 182 S CA -0.384 58.101 58.200 0.474 0.000 0.995 182 S CB 1.660 65.081 63.200 0.369 0.000 1.058 182 S HN 0.663 nan 8.310 nan 0.000 0.488 183 S N 1.519 117.528 115.700 0.515 0.000 2.600 183 S HA 0.894 5.364 4.470 -0.000 0.000 0.300 183 S C -1.326 173.183 174.600 -0.152 0.000 1.087 183 S CA -0.515 57.847 58.200 0.271 0.000 0.965 183 S CB 1.608 65.016 63.200 0.347 0.000 1.089 183 S HN 0.696 nan 8.310 nan 0.000 0.496 184 V N 2.142 121.756 119.914 -0.500 0.000 3.048 184 V HA 0.708 4.828 4.120 -0.000 0.000 0.303 184 V C -1.363 174.488 176.094 -0.404 0.000 1.214 184 V CA -0.232 61.656 62.300 -0.687 0.000 0.984 184 V CB 2.404 33.355 31.823 -1.453 0.000 1.054 184 V HN 0.926 nan 8.190 nan 0.000 0.430 185 T N 4.777 119.165 114.554 -0.275 0.000 2.861 185 T HA 0.782 5.132 4.350 -0.000 0.000 0.287 185 T C -0.760 173.858 174.700 -0.137 0.000 1.003 185 T CA -0.215 61.790 62.100 -0.159 0.000 0.977 185 T CB 1.480 70.302 68.868 -0.077 0.000 0.996 185 T HN 1.375 nan 8.240 nan 0.000 0.448 186 V N 0.934 120.785 119.914 -0.104 0.000 3.188 186 V HA 0.876 4.996 4.120 -0.000 0.000 0.305 186 V C -3.235 172.831 176.094 -0.047 0.000 1.232 186 V CA -3.122 59.134 62.300 -0.074 0.000 1.043 186 V CB 2.147 33.924 31.823 -0.076 0.000 1.068 186 V HN 0.537 nan 8.190 nan 0.000 0.439 187 P HA 0.418 nan 4.420 nan 0.000 0.276 187 P C 0.569 177.858 177.300 -0.019 0.000 1.244 187 P CA -0.092 62.994 63.100 -0.023 0.000 0.801 187 P CB 1.164 32.853 31.700 -0.018 0.000 1.006 188 S N 0.166 115.858 115.700 -0.013 0.000 2.423 188 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 188 S C 1.814 176.411 174.600 -0.006 0.000 1.014 188 S CA 1.525 59.720 58.200 -0.009 0.000 0.965 188 S CB -0.889 62.307 63.200 -0.006 0.000 0.785 188 S HN 0.527 nan 8.310 nan 0.000 0.495 189 S N 2.763 118.459 115.700 -0.007 0.000 2.389 189 S HA -0.151 4.318 4.470 -0.000 0.000 0.229 189 S C -0.651 173.946 174.600 -0.004 0.000 1.048 189 S CA 1.569 59.766 58.200 -0.005 0.000 1.117 189 S CB -2.072 61.125 63.200 -0.006 0.000 1.020 189 S HN 0.416 nan 8.310 nan 0.000 0.430 190 P HA 0.023 nan 4.420 nan 0.000 0.218 190 P C 0.617 177.916 177.300 -0.001 0.000 1.149 190 P CA 1.221 64.318 63.100 -0.006 0.000 0.817 190 P CB 0.115 31.806 31.700 -0.015 0.000 0.785 191 R N -0.491 120.007 120.500 -0.004 0.000 2.561 191 R HA 0.389 4.729 4.340 -0.000 0.000 0.297 191 R C -2.614 173.689 176.300 0.004 0.000 0.969 191 R CA -2.536 53.565 56.100 0.002 0.000 0.879 191 R CB 0.719 31.016 30.300 -0.005 0.000 1.178 191 R HN -0.182 nan 8.270 nan 0.000 0.445 192 P HA 0.242 nan 4.420 nan 0.000 0.249 192 P C 0.011 177.320 177.300 0.015 0.000 1.583 192 P CA 0.050 63.160 63.100 0.016 0.000 0.988 192 P CB 0.697 32.408 31.700 0.019 0.000 1.530 193 S N 0.013 115.720 115.700 0.011 0.000 2.380 193 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 193 S C 1.101 175.709 174.600 0.013 0.000 1.050 193 S CA 1.706 59.912 58.200 0.010 0.000 1.100 193 S CB -0.239 62.965 63.200 0.007 0.000 0.984 193 S HN 0.359 nan 8.310 nan 0.000 0.434 194 E N -0.295 119.914 120.200 0.015 0.000 3.341 194 E HA 0.451 4.801 4.350 -0.000 0.000 0.310 194 E C -0.180 176.436 176.600 0.028 0.000 0.616 194 E CA -0.295 56.116 56.400 0.020 0.000 2.067 194 E CB 0.111 29.822 29.700 0.019 0.000 2.001 194 E HN 0.039 nan 8.360 nan 0.000 0.503 195 T N 0.245 114.819 114.554 0.034 0.000 2.856 195 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 195 T C -1.091 173.649 174.700 0.066 0.000 1.008 195 T CA -0.742 61.387 62.100 0.047 0.000 0.997 195 T CB 1.200 70.093 68.868 0.043 0.000 0.992 195 T HN 0.132 nan 8.240 nan 0.000 0.454 196 V N 3.206 123.176 119.914 0.093 0.000 2.498 196 V HA 0.359 4.479 4.120 -0.000 0.000 0.283 196 V C 0.139 176.356 176.094 0.204 0.000 1.015 196 V CA -0.961 61.431 62.300 0.154 0.000 0.867 196 V CB 1.274 33.176 31.823 0.131 0.000 1.025 196 V HN 1.055 nan 8.190 nan 0.000 0.441 197 T N 1.314 115.983 114.554 0.190 0.000 2.849 197 T HA 0.588 4.938 4.350 -0.000 0.000 0.276 197 T C -0.248 174.491 174.700 0.066 0.000 0.971 197 T CA -0.586 61.582 62.100 0.113 0.000 0.949 197 T CB 1.995 70.886 68.868 0.037 0.000 1.093 197 T HN 0.778 nan 8.240 nan 0.000 0.545 198 c N 2.564 121.060 118.600 -0.174 0.000 2.599 198 c HA 0.598 5.168 4.570 -0.000 0.000 0.354 198 c C -1.565 172.297 174.090 -0.380 0.000 1.092 198 c CA -0.888 55.080 56.329 -0.602 0.000 1.280 198 c CB -0.889 41.154 42.510 -0.778 0.000 1.829 198 c HN 0.927 nan 8.230 nan 0.000 0.454 199 N N 4.029 122.506 118.700 -0.373 0.000 2.408 199 N HA 0.630 5.370 4.740 -0.000 0.000 0.280 199 N C -1.098 174.271 175.510 -0.235 0.000 1.002 199 N CA -0.586 52.327 53.050 -0.227 0.000 0.907 199 N CB 1.825 40.221 38.487 -0.151 0.000 1.161 199 N HN 0.411 nan 8.380 nan 0.000 0.488 200 V N 0.983 120.784 119.914 -0.189 0.000 2.350 200 V HA 0.757 4.877 4.120 -0.000 0.000 0.285 200 V C -0.035 175.979 176.094 -0.133 0.000 1.014 200 V CA -0.819 61.371 62.300 -0.184 0.000 0.831 200 V CB 0.891 32.592 31.823 -0.203 0.000 1.000 200 V HN 0.875 nan 8.190 nan 0.000 0.433 201 A N 3.293 126.040 122.820 -0.121 0.000 2.294 201 A HA 0.790 5.110 4.320 -0.000 0.000 0.330 201 A C -0.244 177.306 177.584 -0.056 0.000 1.133 201 A CA -0.410 51.580 52.037 -0.079 0.000 0.836 201 A CB 0.836 19.790 19.000 -0.076 0.000 1.190 201 A HN 0.979 nan 8.150 nan 0.000 0.492 202 H N 2.728 121.718 119.070 -0.133 0.000 2.661 202 H HA 0.188 4.744 4.556 -0.000 0.000 0.243 202 H C -2.328 172.964 175.328 -0.060 0.000 1.410 202 H CA -1.186 54.788 56.048 -0.124 0.000 1.509 202 H CB 1.493 31.179 29.762 -0.127 0.000 1.761 202 H HN 0.473 nan 8.280 nan 0.000 0.576 203 P HA -0.234 nan 4.420 nan 0.000 0.216 203 P C 1.544 178.722 177.300 -0.203 0.000 1.157 203 P CA 2.052 65.049 63.100 -0.172 0.000 0.880 203 P CB 0.126 31.737 31.700 -0.148 0.000 0.791 204 A N 0.738 123.333 122.820 -0.376 0.000 1.944 204 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 204 A C 2.260 179.781 177.584 -0.106 0.000 1.237 204 A CA 3.503 55.365 52.037 -0.291 0.000 0.668 204 A CB -1.616 17.103 19.000 -0.468 0.000 0.830 204 A HN 0.496 nan 8.150 nan 0.000 0.471 205 S N -2.040 113.632 115.700 -0.047 0.000 2.629 205 S HA 0.336 4.806 4.470 -0.000 0.000 0.236 205 S C 0.327 174.962 174.600 0.058 0.000 1.010 205 S CA 0.769 59.025 58.200 0.093 0.000 0.981 205 S CB -0.548 62.798 63.200 0.244 0.000 0.919 205 S HN 1.347 nan 8.310 nan 0.000 0.514 206 S N 0.738 116.443 115.700 0.008 0.000 3.305 206 S HA -0.105 4.365 4.470 -0.000 0.000 0.392 206 S C -0.144 174.468 174.600 0.020 0.000 0.833 206 S CA 0.672 58.871 58.200 -0.000 0.000 1.355 206 S CB -2.248 60.949 63.200 -0.005 0.000 1.105 206 S HN 0.710 nan 8.310 nan 0.000 0.614 207 T N 3.384 117.953 114.554 0.025 0.000 2.923 207 T HA 0.642 4.992 4.350 -0.000 0.000 0.311 207 T C -0.817 173.878 174.700 -0.008 0.000 1.183 207 T CA -0.991 61.121 62.100 0.021 0.000 1.020 207 T CB 1.835 70.734 68.868 0.052 0.000 1.165 207 T HN 0.411 nan 8.240 nan 0.000 0.482 208 K N 2.044 122.428 120.400 -0.027 0.000 2.535 208 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 208 K C -1.702 174.864 176.600 -0.057 0.000 0.942 208 K CA -0.662 55.596 56.287 -0.048 0.000 0.798 208 K CB 2.716 35.191 32.500 -0.042 0.000 1.267 208 K HN 0.411 nan 8.250 nan 0.000 0.434 209 V N 2.148 122.013 119.914 -0.081 0.000 2.733 209 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 209 V C -1.218 174.814 176.094 -0.103 0.000 1.084 209 V CA -0.991 61.257 62.300 -0.087 0.000 0.905 209 V CB 2.384 34.146 31.823 -0.102 0.000 1.010 209 V HN 0.640 nan 8.190 nan 0.000 0.424 210 D N 3.936 124.289 120.400 -0.077 0.000 2.481 210 D HA 0.461 5.101 4.640 -0.000 0.000 0.246 210 D C -0.707 175.564 176.300 -0.049 0.000 1.109 210 D CA -0.570 53.387 54.000 -0.073 0.000 0.845 210 D CB 2.321 43.091 40.800 -0.050 0.000 1.160 210 D HN 0.256 nan 8.370 nan 0.000 0.534 211 K N 2.218 122.584 120.400 -0.057 0.000 2.450 211 K HA 0.281 4.601 4.320 -0.000 0.000 0.257 211 K C -0.043 176.570 176.600 0.022 0.000 0.953 211 K CA -0.668 55.613 56.287 -0.010 0.000 0.844 211 K CB 2.378 34.875 32.500 -0.004 0.000 1.103 211 K HN 0.245 nan 8.250 nan 0.000 0.429 212 K N 3.472 123.899 120.400 0.044 0.000 2.234 212 K HA 0.327 4.647 4.320 -0.000 0.000 0.282 212 K C 0.509 177.165 176.600 0.093 0.000 1.039 212 K CA -0.745 55.587 56.287 0.074 0.000 0.928 212 K CB 1.046 33.581 32.500 0.058 0.000 1.039 212 K HN 0.358 nan 8.250 nan 0.000 0.470 213 I N 3.988 124.636 120.570 0.130 0.000 2.501 213 I HA -0.048 4.122 4.170 -0.000 0.000 0.305 213 I C 0.730 176.901 176.117 0.090 0.000 1.197 213 I CA -0.307 61.072 61.300 0.132 0.000 1.793 213 I CB -1.250 36.862 38.000 0.186 0.000 1.521 213 I HN 0.307 nan 8.210 nan 0.000 0.843 214 V N 4.927 124.885 119.914 0.074 0.000 2.485 214 V HA 0.246 4.366 4.120 -0.000 0.000 0.287 214 V C -1.996 174.128 176.094 0.049 0.000 1.022 214 V CA -1.541 60.792 62.300 0.055 0.000 1.067 214 V CB -0.447 31.405 31.823 0.048 0.000 0.967 214 V HN 0.380 nan 8.190 nan 0.000 0.479 215 P HA -0.014 nan 4.420 nan 0.000 0.263 215 P C 0.206 177.524 177.300 0.030 0.000 1.175 215 P CA 0.098 63.218 63.100 0.033 0.000 0.761 215 P CB 0.180 31.895 31.700 0.026 0.000 0.794 216 R N 2.477 122.994 120.500 0.028 0.000 4.368 216 R HA -0.199 4.141 4.340 -0.000 0.000 0.192 216 R C -0.653 175.658 176.300 0.019 0.000 0.393 216 R CA 0.810 56.923 56.100 0.023 0.000 0.925 216 R CB -1.560 28.751 30.300 0.019 0.000 0.967 216 R HN 0.349 nan 8.270 nan 0.000 0.277 217 D N 4.169 124.581 120.400 0.020 0.000 2.414 217 D HA 0.327 4.966 4.640 -0.000 0.000 0.232 217 D C -0.487 175.820 176.300 0.012 0.000 1.070 217 D CA -0.531 53.479 54.000 0.017 0.000 0.839 217 D CB 0.423 41.235 40.800 0.020 0.000 1.079 217 D HN 0.591 nan 8.370 nan 0.000 0.521 218 C N 0.000 119.306 119.300 0.010 0.000 2.653 218 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 218 C CA 0.000 59.022 59.018 0.006 0.000 1.963 218 C CB 0.000 27.743 27.740 0.005 0.000 2.134 218 C HN 0.000 nan 8.230 nan 0.000 0.568