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 1jnh_1_G DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSSGAIT TSHYANWIQE KPDHLFTGLI DATA SEQUENCE SGTNNRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYIc ALWFSNQFIF DATA SEQUENCE GSGTKVTVXX XKSSPSVTLF PPSSEELETN KATLVcTITD FYPGVVTVDW DATA SEQUENCE KVDGTPVTQG METTQPSKQS NNKYMASSYL TLTARAWERH SSYScQVTHE DATA SEQUENCE GHTVEKSLSA A 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 0.000 175.797 176.000 -0.338 0.000 1.003 1 Q CA 0.000 55.640 55.803 -0.272 0.000 1.022 1 Q CB 0.000 28.598 28.738 -0.233 0.000 1.108 2 A N 0.892 123.340 122.820 -0.620 0.000 2.425 2 A HA 0.551 4.871 4.320 -0.000 0.000 0.249 2 A C -0.362 177.019 177.584 -0.338 0.000 1.084 2 A CA -0.182 51.510 52.037 -0.574 0.000 0.781 2 A CB 0.520 18.875 19.000 -1.076 0.000 1.019 2 A HN 0.310 nan 8.150 nan 0.000 0.490 3 V N 3.608 123.428 119.914 -0.156 0.000 2.370 3 V HA 0.299 4.419 4.120 -0.000 0.000 0.283 3 V C -0.110 175.988 176.094 0.007 0.000 1.023 3 V CA -0.380 61.887 62.300 -0.055 0.000 0.857 3 V CB 1.451 33.255 31.823 -0.032 0.000 0.985 3 V HN 0.637 nan 8.190 nan 0.000 0.443 4 V N 4.445 124.389 119.914 0.050 0.000 2.465 4 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 4 V C 0.407 176.538 176.094 0.061 0.000 1.045 4 V CA -0.189 62.155 62.300 0.074 0.000 0.938 4 V CB 1.490 33.367 31.823 0.091 0.000 0.986 4 V HN 0.891 nan 8.190 nan 0.000 0.467 5 T N 5.569 120.158 114.554 0.058 0.000 2.809 5 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 5 T C -0.377 174.371 174.700 0.081 0.000 0.992 5 T CA -0.415 61.724 62.100 0.065 0.000 0.957 5 T CB 1.316 70.217 68.868 0.055 0.000 0.942 5 T HN 0.754 nan 8.240 nan 0.000 0.439 6 Q N 1.513 121.373 119.800 0.101 0.000 2.378 6 Q HA 0.454 4.794 4.340 -0.000 0.000 0.276 6 Q C -0.672 175.408 176.000 0.133 0.000 1.083 6 Q CA -1.125 54.763 55.803 0.141 0.000 0.856 6 Q CB 1.612 30.460 28.738 0.182 0.000 1.383 6 Q HN 0.524 nan 8.270 nan 0.000 0.458 7 E N 0.525 120.815 120.200 0.150 0.000 2.324 7 E HA -0.022 4.328 4.350 -0.000 0.000 0.271 7 E C 0.558 177.233 176.600 0.124 0.000 1.028 7 E CA 0.087 56.559 56.400 0.119 0.000 0.890 7 E CB 0.833 30.599 29.700 0.110 0.000 1.004 7 E HN 0.655 nan 8.360 nan 0.000 0.431 8 S N 3.152 118.912 115.700 0.100 0.000 2.377 8 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 8 S C 0.897 175.560 174.600 0.104 0.000 1.042 8 S CA 0.726 58.984 58.200 0.096 0.000 1.086 8 S CB -0.085 63.160 63.200 0.074 0.000 0.995 8 S HN 0.560 nan 8.310 nan 0.000 0.428 9 A N 0.305 123.180 122.820 0.091 0.000 2.486 9 A HA 0.779 5.099 4.320 -0.000 0.000 0.300 9 A C -1.105 176.528 177.584 0.081 0.000 1.048 9 A CA -0.894 51.199 52.037 0.092 0.000 0.696 9 A CB 1.208 20.254 19.000 0.076 0.000 1.278 9 A HN 0.456 nan 8.150 nan 0.000 0.405 10 L N 1.075 122.350 121.223 0.088 0.000 2.401 10 L HA 0.652 4.992 4.340 -0.000 0.000 0.266 10 L C -0.554 176.356 176.870 0.066 0.000 0.991 10 L CA -0.598 54.282 54.840 0.067 0.000 0.818 10 L CB 2.730 44.823 42.059 0.056 0.000 1.321 10 L HN 0.704 nan 8.230 nan 0.000 0.413 11 T N 0.601 115.184 114.554 0.049 0.000 2.786 11 T HA 0.488 4.838 4.350 -0.000 0.000 0.283 11 T C -0.302 174.419 174.700 0.035 0.000 0.992 11 T CA -0.284 61.845 62.100 0.049 0.000 0.954 11 T CB 1.943 70.837 68.868 0.043 0.000 0.934 11 T HN 0.593 nan 8.240 nan 0.000 0.440 12 T N 1.497 116.073 114.554 0.037 0.000 2.888 12 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 12 T C -0.833 173.881 174.700 0.023 0.000 1.063 12 T CA -0.529 61.583 62.100 0.019 0.000 1.010 12 T CB 1.334 70.203 68.868 0.002 0.000 1.214 12 T HN 0.457 nan 8.240 nan 0.000 0.533 13 S N 2.702 118.408 115.700 0.009 0.000 2.503 13 S HA 0.588 5.058 4.470 -0.000 0.000 0.301 13 S C -2.684 171.915 174.600 -0.001 0.000 1.087 13 S CA -1.050 57.156 58.200 0.011 0.000 1.042 13 S CB 1.506 64.710 63.200 0.007 0.000 1.043 13 S HN 0.562 nan 8.310 nan 0.000 0.489 14 P HA 0.077 nan 4.420 nan 0.000 0.263 14 P C 1.089 178.375 177.300 -0.023 0.000 1.168 14 P CA 1.539 64.632 63.100 -0.012 0.000 0.759 14 P CB 0.103 31.798 31.700 -0.009 0.000 0.782 15 G N 1.798 110.575 108.800 -0.038 0.000 2.579 15 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.222 15 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.222 15 G C 0.320 175.189 174.900 -0.052 0.000 1.201 15 G CA -0.259 44.815 45.100 -0.044 0.000 0.710 15 G HN 0.537 nan 8.290 nan 0.000 0.516 16 E N 1.211 121.386 120.200 -0.042 0.000 2.485 16 E HA 0.286 4.636 4.350 -0.000 0.000 0.266 16 E C -0.062 176.498 176.600 -0.067 0.000 1.137 16 E CA 1.058 57.431 56.400 -0.045 0.000 1.010 16 E CB 0.131 29.812 29.700 -0.032 0.000 0.986 16 E HN 0.328 nan 8.360 nan 0.000 0.460 17 T N 1.087 115.599 114.554 -0.069 0.000 2.893 17 T HA 0.284 4.634 4.350 -0.000 0.000 0.324 17 T C -0.348 174.298 174.700 -0.090 0.000 1.082 17 T CA -0.429 61.615 62.100 -0.093 0.000 0.983 17 T CB 0.913 69.727 68.868 -0.089 0.000 1.005 17 T HN 0.229 nan 8.240 nan 0.000 0.475 18 V N 4.057 123.906 119.914 -0.109 0.000 2.686 18 V HA 0.701 4.821 4.120 -0.000 0.000 0.295 18 V C -0.273 175.740 176.094 -0.135 0.000 1.057 18 V CA 0.192 62.430 62.300 -0.103 0.000 1.012 18 V CB 1.647 33.411 31.823 -0.099 0.000 1.006 18 V HN 0.883 nan 8.190 nan 0.000 0.477 19 T N 7.439 121.926 114.554 -0.112 0.000 2.949 19 T HA 0.566 4.916 4.350 -0.000 0.000 0.300 19 T C -0.959 173.679 174.700 -0.103 0.000 0.988 19 T CA -0.256 61.766 62.100 -0.130 0.000 0.993 19 T CB 1.039 69.853 68.868 -0.090 0.000 0.984 19 T HN 0.462 nan 8.240 nan 0.000 0.442 20 L N 3.096 124.219 121.223 -0.166 0.000 2.375 20 L HA 0.811 5.151 4.340 -0.000 0.000 0.268 20 L C 0.947 177.850 176.870 0.056 0.000 1.058 20 L CA -0.559 54.250 54.840 -0.051 0.000 0.803 20 L CB 1.068 43.092 42.059 -0.058 0.000 1.212 20 L HN 0.740 nan 8.230 nan 0.000 0.451 21 T N -2.463 112.235 114.554 0.240 0.000 2.893 21 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 21 T C -0.915 174.020 174.700 0.392 0.000 1.028 21 T CA -0.708 61.579 62.100 0.312 0.000 0.995 21 T CB 1.482 70.447 68.868 0.162 0.000 1.051 21 T HN 0.627 nan 8.240 nan 0.000 0.470 22 c N 4.096 122.902 118.600 0.343 0.000 2.322 22 c HA 0.817 5.387 4.570 -0.000 0.000 0.324 22 c C 0.111 174.246 174.090 0.075 0.000 1.249 22 c CA -0.663 55.739 56.329 0.121 0.000 1.453 22 c CB -0.560 41.874 42.510 -0.127 0.000 2.145 22 c HN 1.181 nan 8.230 nan 0.000 0.466 23 R N 3.584 124.120 120.500 0.060 0.000 2.832 23 R HA 0.846 5.186 4.340 -0.000 0.000 0.271 23 R C -0.846 175.483 176.300 0.048 0.000 0.996 23 R CA -0.332 55.795 56.100 0.044 0.000 0.977 23 R CB 1.629 31.958 30.300 0.049 0.000 1.168 23 R HN 0.533 nan 8.270 nan 0.000 0.482 24 S N 0.321 116.050 115.700 0.049 0.000 2.513 24 S HA 0.223 4.693 4.470 -0.000 0.000 0.299 24 S C 0.433 175.070 174.600 0.062 0.000 1.087 24 S CA -0.732 57.525 58.200 0.094 0.000 1.012 24 S CB 1.954 65.270 63.200 0.194 0.000 1.044 24 S HN 0.702 nan 8.310 nan 0.000 0.485 25 S N 2.641 118.361 115.700 0.033 0.000 2.343 25 S HA -0.126 4.344 4.470 -0.000 0.000 0.219 25 S C 2.270 176.877 174.600 0.011 0.000 1.033 25 S CA 2.188 60.389 58.200 0.003 0.000 1.014 25 S CB -0.750 62.428 63.200 -0.036 0.000 0.915 25 S HN 0.986 nan 8.310 nan 0.000 0.435 26 S N 0.343 116.045 115.700 0.004 0.000 2.390 26 S HA 0.024 4.494 4.470 -0.000 0.000 0.234 26 S C 1.225 175.868 174.600 0.072 0.000 1.063 26 S CA 1.572 59.794 58.200 0.038 0.000 1.108 26 S CB -1.129 62.141 63.200 0.116 0.000 0.975 26 S HN 0.956 nan 8.310 nan 0.000 0.442 27 G N 0.518 109.375 108.800 0.096 0.000 2.512 27 G HA2 0.497 4.457 3.960 -0.000 0.000 0.181 27 G HA3 0.497 4.457 3.960 -0.000 0.000 0.181 27 G C -0.867 174.054 174.900 0.035 0.000 1.173 27 G CA -0.325 44.813 45.100 0.064 0.000 0.988 27 G HN 1.096 nan 8.290 nan 0.000 0.485 28 A N -0.068 122.765 122.820 0.020 0.000 2.488 28 A HA 0.581 4.901 4.320 -0.000 0.000 0.249 28 A C 0.304 177.811 177.584 -0.128 0.000 1.083 28 A CA 0.111 52.133 52.037 -0.026 0.000 0.768 28 A CB -0.324 18.674 19.000 -0.004 0.000 1.017 28 A HN 0.668 nan 8.150 nan 0.000 0.496 29 I N 2.783 123.215 120.570 -0.228 0.000 2.371 29 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 29 I C 1.156 177.083 176.117 -0.315 0.000 1.028 29 I CA 0.036 61.009 61.300 -0.545 0.000 1.345 29 I CB 1.306 39.083 38.000 -0.371 0.000 1.407 29 I HN 0.885 nan 8.210 nan 0.000 0.501 30 T N 0.862 115.256 114.554 -0.266 0.000 2.844 30 T HA 0.233 4.583 4.350 -0.000 0.000 0.274 30 T C 1.011 175.727 174.700 0.026 0.000 0.991 30 T CA -0.069 62.032 62.100 0.001 0.000 0.983 30 T CB 1.504 70.435 68.868 0.106 0.000 1.310 30 T HN 0.630 nan 8.240 nan 0.000 0.596 31 T N -1.034 113.498 114.554 -0.037 0.000 3.219 31 T HA 0.135 4.485 4.350 -0.000 0.000 0.249 31 T C 1.586 176.072 174.700 -0.357 0.000 1.099 31 T CA 0.494 62.496 62.100 -0.165 0.000 0.988 31 T CB -0.754 68.016 68.868 -0.163 0.000 0.999 31 T HN 0.656 nan 8.240 nan 0.000 0.550 32 S N -0.113 115.508 115.700 -0.132 0.000 2.548 32 S HA 0.103 4.573 4.470 -0.000 0.000 0.215 32 S C 1.229 175.806 174.600 -0.038 0.000 0.976 32 S CA -0.253 57.855 58.200 -0.152 0.000 0.908 32 S CB -0.462 62.723 63.200 -0.025 0.000 0.781 32 S HN 0.628 nan 8.310 nan 0.000 0.519 33 H N -0.178 118.826 119.070 -0.111 0.000 2.562 33 H HA 0.305 4.861 4.556 -0.000 0.000 0.267 33 H C -0.528 174.880 175.328 0.134 0.000 0.959 33 H CA 0.059 56.067 56.048 -0.067 0.000 1.204 33 H CB -0.303 29.326 29.762 -0.222 0.000 1.430 33 H HN 0.380 nan 8.280 nan 0.000 0.545 34 Y N -0.917 119.404 120.300 0.034 0.000 3.234 34 Y HA -0.221 4.329 4.550 -0.000 0.000 0.207 34 Y C 0.820 176.790 175.900 0.117 0.000 1.316 34 Y CA -0.346 57.776 58.100 0.036 0.000 1.309 34 Y CB -2.354 36.074 38.460 -0.053 0.000 1.408 34 Y HN 0.340 nan 8.280 nan 0.000 0.544 35 A N 1.251 124.162 122.820 0.152 0.000 2.608 35 A HA 0.108 4.428 4.320 -0.000 0.000 0.246 35 A C 0.585 178.234 177.584 0.108 0.000 0.998 35 A CA 1.146 53.233 52.037 0.084 0.000 0.796 35 A CB -0.022 19.028 19.000 0.084 0.000 0.895 35 A HN 0.681 nan 8.150 nan 0.000 0.508 36 N N 1.551 120.235 118.700 -0.027 0.000 2.295 36 N HA 0.563 5.303 4.740 -0.000 0.000 0.293 36 N C -1.666 173.729 175.510 -0.192 0.000 1.040 36 N CA -0.649 52.384 53.050 -0.028 0.000 0.840 36 N CB 1.016 39.434 38.487 -0.114 0.000 1.468 36 N HN 0.637 nan 8.380 nan 0.000 0.478 37 W N 4.510 125.842 121.300 0.052 0.000 2.417 37 W HA 0.558 5.218 4.660 -0.000 0.000 0.315 37 W C -0.502 176.056 176.519 0.066 0.000 1.045 37 W CA -0.462 56.935 57.345 0.087 0.000 1.221 37 W CB 0.922 30.447 29.460 0.109 0.000 1.309 37 W HN 0.183 nan 8.180 nan 0.000 0.453 38 I N 2.649 123.386 120.570 0.278 0.000 2.460 38 I HA 0.270 4.440 4.170 -0.000 0.000 0.298 38 I C 0.008 176.224 176.117 0.164 0.000 0.989 38 I CA -1.193 60.215 61.300 0.180 0.000 1.173 38 I CB 1.799 39.872 38.000 0.123 0.000 1.338 38 I HN 0.316 nan 8.210 nan 0.000 0.456 39 Q N 5.901 125.733 119.800 0.054 0.000 2.290 39 Q HA 0.285 4.625 4.340 -0.000 0.000 0.259 39 Q C -0.902 175.057 176.000 -0.067 0.000 0.941 39 Q CA -0.520 55.182 55.803 -0.169 0.000 0.912 39 Q CB 1.539 30.132 28.738 -0.242 0.000 1.244 39 Q HN 0.607 nan 8.270 nan 0.000 0.441 40 E N 4.572 124.684 120.200 -0.147 0.000 2.141 40 E HA 0.266 4.616 4.350 -0.000 0.000 0.259 40 E C -1.229 175.224 176.600 -0.244 0.000 0.883 40 E CA -0.396 55.909 56.400 -0.159 0.000 0.744 40 E CB 0.927 30.607 29.700 -0.033 0.000 1.150 40 E HN 0.432 nan 8.360 nan 0.000 0.420 41 K N 3.942 124.188 120.400 -0.257 0.000 2.095 41 K HA 0.379 4.699 4.320 -0.000 0.000 0.252 41 K C -2.466 173.980 176.600 -0.257 0.000 0.977 41 K CA -2.190 53.969 56.287 -0.213 0.000 0.900 41 K CB 1.033 33.436 32.500 -0.161 0.000 1.060 41 K HN 0.355 nan 8.250 nan 0.000 0.449 42 P HA -0.189 nan 4.420 nan 0.000 0.259 42 P C -1.122 176.019 177.300 -0.264 0.000 1.155 42 P CA 1.107 64.066 63.100 -0.236 0.000 0.759 42 P CB 0.203 31.784 31.700 -0.199 0.000 0.753 43 D N 2.508 122.701 120.400 -0.345 0.000 2.956 43 D HA -0.147 4.493 4.640 -0.000 0.000 0.223 43 D C 0.017 176.117 176.300 -0.334 0.000 1.102 43 D CA 0.375 54.172 54.000 -0.339 0.000 0.797 43 D CB -1.609 39.089 40.800 -0.170 0.000 1.094 43 D HN 0.688 nan 8.370 nan 0.000 0.438 44 H N -3.165 115.700 119.070 -0.342 0.000 3.047 44 H HA -0.212 4.344 4.556 -0.000 0.000 0.263 44 H C 0.322 175.226 175.328 -0.706 0.000 1.168 44 H CA 0.764 56.476 56.048 -0.560 0.000 1.152 44 H CB -1.353 28.266 29.762 -0.239 0.000 1.278 44 H HN 0.226 nan 8.280 nan 0.000 0.339 45 L N 1.113 122.055 121.223 -0.467 0.000 2.313 45 L HA 0.286 4.626 4.340 -0.000 0.000 0.282 45 L C 0.557 177.168 176.870 -0.432 0.000 1.092 45 L CA 0.631 55.283 54.840 -0.312 0.000 0.831 45 L CB -0.426 41.519 42.059 -0.191 0.000 1.159 45 L HN 0.042 nan 8.230 nan 0.000 0.442 46 F N 1.414 121.348 119.950 -0.026 0.000 2.508 46 F HA 0.707 5.234 4.527 -0.000 0.000 0.325 46 F C 0.272 176.047 175.800 -0.041 0.000 1.090 46 F CA -0.615 57.361 58.000 -0.039 0.000 0.945 46 F CB 2.290 41.270 39.000 -0.033 0.000 1.156 46 F HN 0.398 nan 8.300 nan 0.000 0.463 47 T N -0.197 114.455 114.554 0.163 0.000 3.032 47 T HA 0.545 4.895 4.350 -0.000 0.000 0.312 47 T C -0.323 174.407 174.700 0.049 0.000 1.078 47 T CA -1.037 61.103 62.100 0.066 0.000 1.028 47 T CB 1.488 70.360 68.868 0.007 0.000 1.091 47 T HN 0.866 nan 8.240 nan 0.000 0.457 48 G N 1.480 110.299 108.800 0.030 0.000 2.380 48 G HA2 0.492 4.452 3.960 -0.000 0.000 0.262 48 G HA3 0.492 4.452 3.960 -0.000 0.000 0.262 48 G C 0.209 175.117 174.900 0.013 0.000 1.243 48 G CA -0.443 44.673 45.100 0.027 0.000 0.865 48 G HN 0.549 nan 8.290 nan 0.000 0.513 49 L N 2.541 123.786 121.223 0.036 0.000 2.296 49 L HA 0.399 4.739 4.340 -0.000 0.000 0.193 49 L C 0.953 177.856 176.870 0.054 0.000 1.123 49 L CA 0.909 55.735 54.840 -0.023 0.000 0.805 49 L CB -0.201 41.812 42.059 -0.077 0.000 1.004 49 L HN 0.344 nan 8.230 nan 0.000 0.478 50 I N -0.879 119.784 120.570 0.155 0.000 2.569 50 I HA 0.390 4.560 4.170 -0.000 0.000 0.296 50 I C -0.224 176.007 176.117 0.189 0.000 1.028 50 I CA -0.352 61.058 61.300 0.182 0.000 1.082 50 I CB 1.478 39.628 38.000 0.250 0.000 1.264 50 I HN 0.208 nan 8.210 nan 0.000 0.429 51 S N 1.873 117.654 115.700 0.135 0.000 2.599 51 S HA 0.762 5.232 4.470 -0.000 0.000 0.287 51 S C 0.375 175.057 174.600 0.136 0.000 1.105 51 S CA -0.126 58.143 58.200 0.114 0.000 0.899 51 S CB 1.920 65.155 63.200 0.057 0.000 1.100 51 S HN 1.374 nan 8.310 nan 0.000 0.482 52 G N 1.168 110.073 108.800 0.175 0.000 2.338 52 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.296 52 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.296 52 G C 0.706 175.659 174.900 0.088 0.000 1.040 52 G CA 0.807 46.003 45.100 0.160 0.000 1.004 52 G HN 1.873 nan 8.290 nan 0.000 0.509 53 T N -1.911 112.715 114.554 0.121 0.000 11.905 53 T HA -0.403 3.947 4.350 -0.000 0.000 0.415 53 T C 1.284 176.072 174.700 0.147 0.000 1.473 53 T CA 2.860 65.033 62.100 0.121 0.000 2.431 53 T CB -1.255 67.632 68.868 0.033 0.000 2.843 53 T HN 2.154 nan 8.240 nan 0.000 0.889 54 N N 0.017 118.780 118.700 0.105 0.000 2.261 54 N HA 0.167 4.907 4.740 -0.000 0.000 0.241 54 N C -1.169 174.386 175.510 0.075 0.000 1.374 54 N CA -0.472 52.632 53.050 0.090 0.000 0.802 54 N CB 0.144 38.665 38.487 0.056 0.000 1.339 54 N HN 0.251 nan 8.380 nan 0.000 0.498 55 N N 1.584 120.334 118.700 0.085 0.000 2.469 55 N HA 0.076 4.816 4.740 -0.000 0.000 0.239 55 N C -0.548 175.005 175.510 0.073 0.000 1.053 55 N CA -0.281 52.810 53.050 0.068 0.000 0.937 55 N CB 1.448 39.972 38.487 0.062 0.000 1.163 55 N HN 0.355 nan 8.380 nan 0.000 0.509 56 R N 1.647 122.186 120.500 0.066 0.000 2.484 56 R HA 0.182 4.521 4.340 -0.000 0.000 0.293 56 R C 0.058 176.390 176.300 0.054 0.000 1.023 56 R CA -0.315 55.826 56.100 0.069 0.000 1.037 56 R CB 0.377 30.721 30.300 0.073 0.000 0.951 56 R HN 0.509 nan 8.270 nan 0.000 0.418 57 A N 6.440 129.289 122.820 0.047 0.000 2.406 57 A HA 0.265 4.585 4.320 -0.000 0.000 0.243 57 A C -2.005 175.598 177.584 0.032 0.000 1.082 57 A CA -1.286 50.770 52.037 0.033 0.000 0.786 57 A CB -0.071 18.942 19.000 0.023 0.000 1.029 57 A HN 0.711 nan 8.150 nan 0.000 0.495 58 P HA 0.202 nan 4.420 nan 0.000 0.264 58 P C 0.629 177.944 177.300 0.025 0.000 1.236 58 P CA 1.365 64.479 63.100 0.024 0.000 0.811 58 P CB 0.308 32.019 31.700 0.018 0.000 0.840 59 G N 2.065 110.885 108.800 0.032 0.000 2.184 59 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.206 59 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.206 59 G C -0.184 174.746 174.900 0.050 0.000 0.995 59 G CA -0.380 44.742 45.100 0.035 0.000 0.651 59 G HN 0.483 nan 8.290 nan 0.000 0.511 60 V N 2.257 122.206 119.914 0.059 0.000 2.432 60 V HA 0.411 4.530 4.120 -0.000 0.000 0.271 60 V C -1.419 174.771 176.094 0.160 0.000 1.046 60 V CA -1.415 60.940 62.300 0.092 0.000 0.945 60 V CB 1.241 33.101 31.823 0.063 0.000 0.992 60 V HN 0.120 nan 8.190 nan 0.000 0.471 61 P HA 0.006 nan 4.420 nan 0.000 0.261 61 P C 0.568 177.985 177.300 0.196 0.000 1.173 61 P CA 0.206 63.431 63.100 0.209 0.000 0.760 61 P CB 0.635 32.493 31.700 0.264 0.000 0.783 62 A N 4.599 127.469 122.820 0.083 0.000 2.248 62 A HA -0.172 4.148 4.320 -0.000 0.000 0.210 62 A C 1.693 179.268 177.584 -0.016 0.000 1.174 62 A CA 0.873 52.939 52.037 0.048 0.000 0.750 62 A CB -0.827 18.186 19.000 0.020 0.000 0.780 62 A HN 0.660 nan 8.150 nan 0.000 0.478 63 R N -2.024 118.411 120.500 -0.110 0.000 2.313 63 R HA 0.160 4.500 4.340 -0.000 0.000 0.199 63 R C -0.906 175.144 176.300 -0.417 0.000 0.958 63 R CA 0.063 56.002 56.100 -0.269 0.000 1.047 63 R CB -0.337 29.749 30.300 -0.356 0.000 0.955 63 R HN 0.262 nan 8.270 nan 0.000 0.481 64 F N 2.144 122.065 119.950 -0.049 0.000 2.332 64 F HA 0.307 4.834 4.527 -0.000 0.000 0.368 64 F C 0.022 175.778 175.800 -0.074 0.000 1.110 64 F CA -0.850 57.106 58.000 -0.072 0.000 1.087 64 F CB 1.561 40.544 39.000 -0.029 0.000 1.235 64 F HN 0.044 nan 8.300 nan 0.000 0.470 65 S N 1.453 117.179 115.700 0.043 0.000 2.503 65 S HA 0.922 5.392 4.470 -0.000 0.000 0.301 65 S C -0.241 174.329 174.600 -0.051 0.000 1.087 65 S CA -0.885 57.315 58.200 0.000 0.000 1.042 65 S CB 1.897 65.077 63.200 -0.033 0.000 1.043 65 S HN 0.740 nan 8.310 nan 0.000 0.489 66 G N 0.522 109.318 108.800 -0.007 0.000 2.452 66 G HA2 0.708 4.668 3.960 -0.000 0.000 0.324 66 G HA3 0.708 4.668 3.960 -0.000 0.000 0.324 66 G C -0.639 174.288 174.900 0.045 0.000 1.214 66 G CA -0.539 44.568 45.100 0.010 0.000 0.947 66 G HN 1.588 nan 8.290 nan 0.000 0.478 67 S N 0.659 116.402 115.700 0.072 0.000 2.627 67 S HA 0.554 5.024 4.470 -0.000 0.000 0.268 67 S C -1.327 173.327 174.600 0.089 0.000 1.130 67 S CA -0.931 57.307 58.200 0.063 0.000 0.819 67 S CB 0.762 63.975 63.200 0.022 0.000 1.100 67 S HN 0.598 nan 8.310 nan 0.000 0.465 68 L N 1.219 122.477 121.223 0.058 0.000 2.325 68 L HA 0.643 4.983 4.340 -0.000 0.000 0.279 68 L C -0.764 176.127 176.870 0.034 0.000 1.054 68 L CA -0.865 54.006 54.840 0.051 0.000 0.804 68 L CB 1.286 43.358 42.059 0.021 0.000 1.200 68 L HN 0.664 nan 8.230 nan 0.000 0.436 69 I N 2.689 123.281 120.570 0.036 0.000 2.641 69 I HA 0.399 4.569 4.170 -0.000 0.000 0.275 69 I C 0.599 176.729 176.117 0.020 0.000 1.129 69 I CA -0.210 61.105 61.300 0.025 0.000 1.094 69 I CB 1.143 39.159 38.000 0.027 0.000 1.232 69 I HN 0.902 nan 8.210 nan 0.000 0.503 70 G N 5.105 113.912 108.800 0.012 0.000 2.527 70 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.262 70 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.262 70 G C 0.432 175.333 174.900 0.002 0.000 1.153 70 G CA 0.404 45.509 45.100 0.008 0.000 0.954 70 G HN 0.672 nan 8.290 nan 0.000 0.552 71 D N 1.439 121.840 120.400 0.002 0.000 2.339 71 D HA 0.149 4.789 4.640 -0.000 0.000 0.217 71 D C 0.745 177.034 176.300 -0.018 0.000 1.050 71 D CA 0.722 54.715 54.000 -0.011 0.000 0.856 71 D CB 0.135 40.933 40.800 -0.003 0.000 0.922 71 D HN 0.659 nan 8.370 nan 0.000 0.518 72 K N 0.232 120.637 120.400 0.008 0.000 2.208 72 K HA 0.685 5.005 4.320 -0.000 0.000 0.247 72 K C -0.630 176.006 176.600 0.060 0.000 0.953 72 K CA -0.968 55.337 56.287 0.030 0.000 0.837 72 K CB 2.455 34.992 32.500 0.061 0.000 1.131 72 K HN -0.017 nan 8.250 nan 0.000 0.431 73 A N 1.123 124.001 122.820 0.097 0.000 2.304 73 A HA 0.799 5.119 4.320 -0.000 0.000 0.301 73 A C -0.828 176.984 177.584 0.380 0.000 1.132 73 A CA -0.400 51.752 52.037 0.192 0.000 0.819 73 A CB 0.926 20.019 19.000 0.155 0.000 1.094 73 A HN 0.752 nan 8.150 nan 0.000 0.492 74 A N 0.665 123.728 122.820 0.404 0.000 2.587 74 A HA 0.679 4.999 4.320 -0.000 0.000 0.293 74 A C -1.545 175.943 177.584 -0.160 0.000 1.087 74 A CA -0.433 51.776 52.037 0.286 0.000 0.692 74 A CB 1.230 20.287 19.000 0.094 0.000 1.291 74 A HN 1.692 nan 8.150 nan 0.000 0.407 75 L N 0.552 121.295 121.223 -0.800 0.000 2.346 75 L HA 0.840 5.180 4.340 -0.000 0.000 0.276 75 L C -0.425 176.136 176.870 -0.516 0.000 1.006 75 L CA 0.352 54.572 54.840 -1.032 0.000 0.817 75 L CB 2.149 43.079 42.059 -1.883 0.000 1.272 75 L HN 0.680 nan 8.230 nan 0.000 0.421 76 T N 5.969 120.329 114.554 -0.323 0.000 2.861 76 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 76 T C -0.518 174.053 174.700 -0.215 0.000 1.003 76 T CA -0.160 61.805 62.100 -0.226 0.000 0.977 76 T CB 1.060 69.834 68.868 -0.156 0.000 0.996 76 T HN 0.437 nan 8.240 nan 0.000 0.448 77 I N 2.928 123.345 120.570 -0.255 0.000 2.405 77 I HA 0.248 4.418 4.170 -0.000 0.000 0.280 77 I C 0.213 176.161 176.117 -0.281 0.000 1.027 77 I CA -0.593 60.482 61.300 -0.375 0.000 1.161 77 I CB 1.402 39.159 38.000 -0.406 0.000 1.300 77 I HN 0.476 nan 8.210 nan 0.000 0.463 78 T N 4.957 119.352 114.554 -0.264 0.000 2.782 78 T HA 0.409 4.759 4.350 -0.000 0.000 0.298 78 T C 0.622 175.213 174.700 -0.182 0.000 0.944 78 T CA -0.166 61.825 62.100 -0.181 0.000 1.001 78 T CB 0.459 69.244 68.868 -0.139 0.000 0.932 78 T HN 1.004 nan 8.240 nan 0.000 0.524 79 G N 2.912 111.622 108.800 -0.151 0.000 2.799 79 G HA2 0.105 4.065 3.960 -0.000 0.000 0.271 79 G HA3 0.105 4.065 3.960 -0.000 0.000 0.271 79 G C 0.065 174.873 174.900 -0.153 0.000 1.067 79 G CA -0.610 44.414 45.100 -0.126 0.000 1.251 79 G HN 1.076 nan 8.290 nan 0.000 0.560 80 A N 1.795 124.536 122.820 -0.132 0.000 2.425 80 A HA 0.675 4.995 4.320 -0.000 0.000 0.249 80 A C 0.596 178.140 177.584 -0.066 0.000 1.084 80 A CA 0.189 52.156 52.037 -0.118 0.000 0.781 80 A CB 0.533 19.487 19.000 -0.077 0.000 1.019 80 A HN 0.669 nan 8.150 nan 0.000 0.490 81 Q N 0.065 119.840 119.800 -0.042 0.000 2.240 81 Q HA 0.371 4.711 4.340 -0.000 0.000 0.260 81 Q C 1.458 177.471 176.000 0.022 0.000 1.018 81 Q CA 0.285 56.082 55.803 -0.011 0.000 0.898 81 Q CB 1.018 29.757 28.738 0.001 0.000 1.301 81 Q HN 0.908 nan 8.270 nan 0.000 0.469 82 T N -2.896 111.665 114.554 0.011 0.000 2.995 82 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 82 T C 1.033 175.762 174.700 0.048 0.000 1.091 82 T CA 1.423 63.534 62.100 0.019 0.000 1.128 82 T CB 0.025 68.869 68.868 -0.040 0.000 0.891 82 T HN 0.707 nan 8.240 nan 0.000 0.492 83 E N 1.030 121.259 120.200 0.049 0.000 2.482 83 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 83 E C 0.798 177.476 176.600 0.131 0.000 1.047 83 E CA 0.616 57.057 56.400 0.068 0.000 0.869 83 E CB -0.233 29.502 29.700 0.058 0.000 0.836 83 E HN 0.439 nan 8.360 nan 0.000 0.520 84 D N 1.730 122.230 120.400 0.168 0.000 2.349 84 D HA -0.050 4.590 4.640 -0.000 0.000 0.224 84 D C 0.074 176.561 176.300 0.313 0.000 1.029 84 D CA 0.314 54.491 54.000 0.296 0.000 0.879 84 D CB 0.031 40.980 40.800 0.249 0.000 0.906 84 D HN 0.381 nan 8.370 nan 0.000 0.528 85 E N 0.854 121.173 120.200 0.199 0.000 2.292 85 E HA 0.301 4.651 4.350 -0.000 0.000 0.265 85 E C -0.556 176.123 176.600 0.133 0.000 1.093 85 E CA -0.288 56.223 56.400 0.185 0.000 0.922 85 E CB 0.328 30.118 29.700 0.151 0.000 1.001 85 E HN 0.096 nan 8.360 nan 0.000 0.444 86 A N 4.435 127.343 122.820 0.147 0.000 2.483 86 A HA 0.475 4.795 4.320 -0.000 0.000 0.306 86 A C -1.459 176.066 177.584 -0.099 0.000 1.137 86 A CA -0.811 51.184 52.037 -0.069 0.000 0.626 86 A CB 0.799 19.637 19.000 -0.271 0.000 1.352 86 A HN 0.546 nan 8.150 nan 0.000 0.508 87 I N 0.995 121.423 120.570 -0.236 0.000 2.355 87 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 87 I C -1.497 174.486 176.117 -0.224 0.000 0.999 87 I CA -0.267 60.980 61.300 -0.089 0.000 1.163 87 I CB 1.183 39.181 38.000 -0.004 0.000 1.316 87 I HN 0.551 nan 8.210 nan 0.000 0.454 88 Y N 6.986 127.400 120.300 0.191 0.000 2.367 88 Y HA 0.487 5.037 4.550 -0.000 0.000 0.342 88 Y C 0.130 176.220 175.900 0.317 0.000 0.979 88 Y CA -0.421 57.842 58.100 0.272 0.000 1.161 88 Y CB 0.784 39.420 38.460 0.292 0.000 1.155 88 Y HN 0.344 nan 8.280 nan 0.000 0.503 89 I N 4.483 125.267 120.570 0.358 0.000 2.378 89 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 89 I C -0.434 175.773 176.117 0.150 0.000 0.992 89 I CA -0.797 60.657 61.300 0.256 0.000 1.154 89 I CB 0.948 39.083 38.000 0.226 0.000 1.315 89 I HN 0.625 nan 8.210 nan 0.000 0.448 90 c N 4.028 122.565 118.600 -0.104 0.000 2.411 90 c HA 0.975 5.545 4.570 -0.000 0.000 0.330 90 c C 0.094 173.998 174.090 -0.309 0.000 1.224 90 c CA -0.471 55.529 56.329 -0.548 0.000 1.770 90 c CB 0.627 42.272 42.510 -1.442 0.000 2.297 90 c HN 0.887 nan 8.230 nan 0.000 0.507 91 A N 3.712 126.328 122.820 -0.339 0.000 2.386 91 A HA 0.865 5.185 4.320 -0.000 0.000 0.311 91 A C -1.014 176.573 177.584 0.004 0.000 1.068 91 A CA -0.631 51.235 52.037 -0.286 0.000 0.743 91 A CB 0.897 19.457 19.000 -0.733 0.000 1.258 91 A HN 1.015 nan 8.150 nan 0.000 0.429 92 L N 1.912 123.152 121.223 0.029 0.000 2.346 92 L HA 0.412 4.752 4.340 -0.000 0.000 0.276 92 L C -0.256 176.385 176.870 -0.381 0.000 1.006 92 L CA -0.528 54.261 54.840 -0.085 0.000 0.817 92 L CB 1.743 43.730 42.059 -0.121 0.000 1.272 92 L HN 0.866 nan 8.230 nan 0.000 0.421 93 W N 3.631 124.415 121.300 -0.861 0.000 2.190 93 W HA 0.231 4.891 4.660 -0.000 0.000 0.330 93 W C -1.256 174.652 176.519 -1.019 0.000 1.299 93 W CA -0.071 56.622 57.345 -1.086 0.000 1.215 93 W CB 0.926 29.837 29.460 -0.914 0.000 1.147 93 W HN 0.361 nan 8.180 nan 0.000 0.563 94 F N 4.600 123.928 119.950 -1.037 0.000 2.566 94 F HA 0.036 4.562 4.527 -0.000 0.000 0.352 94 F C 0.295 175.491 175.800 -1.007 0.000 1.534 94 F CA -0.499 57.044 58.000 -0.762 0.000 1.097 94 F CB -0.245 38.491 39.000 -0.441 0.000 1.488 94 F HN 0.311 nan 8.300 nan 0.000 0.562 95 S N 1.978 116.855 115.700 -1.371 0.000 4.245 95 S HA -0.276 4.194 4.470 -0.000 0.000 0.783 95 S C 0.701 174.824 174.600 -0.794 0.000 1.082 95 S CA 0.675 58.340 58.200 -0.892 0.000 1.191 95 S CB -0.699 62.323 63.200 -0.297 0.000 1.971 95 S HN 1.521 nan 8.310 nan 0.000 0.351 96 N N 1.032 119.316 118.700 -0.694 0.000 2.967 96 N HA -0.317 4.423 4.740 -0.000 0.000 0.241 96 N C -0.356 174.915 175.510 -0.399 0.000 0.983 96 N CA 2.111 54.963 53.050 -0.330 0.000 0.918 96 N CB -2.010 36.369 38.487 -0.181 0.000 1.109 96 N HN 2.163 nan 8.380 nan 0.000 0.567 97 Q N -2.093 117.118 119.800 -0.982 0.000 2.962 97 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 97 Q C -1.964 173.766 176.000 -0.450 0.000 0.949 97 Q CA -0.884 54.691 55.803 -0.380 0.000 0.829 97 Q CB -0.284 28.372 28.738 -0.136 0.000 1.869 97 Q HN -0.001 nan 8.270 nan 0.000 0.494 98 F N 1.193 121.182 119.950 0.064 0.000 2.422 98 F HA 0.633 5.160 4.527 -0.000 0.000 0.333 98 F C 0.003 175.721 175.800 -0.137 0.000 1.095 98 F CA -0.630 57.361 58.000 -0.014 0.000 1.038 98 F CB 1.422 40.331 39.000 -0.153 0.000 1.156 98 F HN 0.417 nan 8.300 nan 0.000 0.483 99 I N 4.279 124.870 120.570 0.035 0.000 2.404 99 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 99 I C -0.965 175.104 176.117 -0.080 0.000 0.992 99 I CA -0.613 60.745 61.300 0.097 0.000 1.149 99 I CB 1.274 39.404 38.000 0.215 0.000 1.315 99 I HN 0.341 nan 8.210 nan 0.000 0.446 100 F N 3.191 123.214 119.950 0.122 0.000 2.425 100 F HA 0.570 5.097 4.527 -0.000 0.000 0.331 100 F C 1.047 176.877 175.800 0.049 0.000 1.085 100 F CA -0.619 57.422 58.000 0.068 0.000 1.028 100 F CB 1.188 40.200 39.000 0.020 0.000 1.177 100 F HN 0.347 nan 8.300 nan 0.000 0.487 101 G N -0.285 108.627 108.800 0.188 0.000 2.476 101 G HA2 0.351 4.311 3.960 -0.000 0.000 0.269 101 G HA3 0.351 4.311 3.960 -0.000 0.000 0.269 101 G C 0.454 175.445 174.900 0.151 0.000 1.195 101 G CA -0.475 44.701 45.100 0.127 0.000 0.843 101 G HN 0.761 nan 8.290 nan 0.000 0.545 102 S N 0.039 115.812 115.700 0.121 0.000 2.723 102 S HA 0.323 4.793 4.470 -0.000 0.000 0.231 102 S C 1.309 175.985 174.600 0.126 0.000 0.967 102 S CA 0.344 58.611 58.200 0.113 0.000 0.958 102 S CB -1.010 62.244 63.200 0.090 0.000 0.778 102 S HN 2.282 nan 8.310 nan 0.000 0.537 103 G N -0.021 108.869 108.800 0.151 0.000 2.757 103 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 103 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 103 G C -0.530 174.484 174.900 0.190 0.000 1.452 103 G CA -0.450 44.758 45.100 0.180 0.000 0.922 103 G HN 0.517 nan 8.290 nan 0.000 0.588 104 T N 2.259 116.964 114.554 0.252 0.000 2.792 104 T HA 0.547 4.897 4.350 -0.000 0.000 0.280 104 T C 0.250 175.105 174.700 0.259 0.000 0.990 104 T CA -0.626 61.627 62.100 0.255 0.000 0.960 104 T CB 1.297 70.355 68.868 0.317 0.000 0.939 104 T HN 0.612 nan 8.240 nan 0.000 0.439 105 K N 2.682 123.196 120.400 0.191 0.000 2.266 105 K HA 0.482 4.802 4.320 -0.000 0.000 0.274 105 K C -0.530 176.183 176.600 0.187 0.000 1.090 105 K CA -0.543 55.845 56.287 0.169 0.000 0.925 105 K CB 0.852 33.418 32.500 0.111 0.000 1.225 105 K HN 0.297 nan 8.250 nan 0.000 0.458 106 V N 2.882 122.956 119.914 0.266 0.000 2.498 106 V HA 0.173 4.293 4.120 -0.000 0.000 0.279 106 V C 0.125 176.326 176.094 0.179 0.000 1.048 106 V CA -0.273 62.166 62.300 0.231 0.000 0.967 106 V CB 1.471 33.481 31.823 0.311 0.000 0.988 106 V HN 0.702 nan 8.190 nan 0.000 0.473 107 T N 4.621 119.254 114.554 0.131 0.000 2.809 107 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 107 T C -0.154 174.611 174.700 0.108 0.000 0.992 107 T CA -0.292 61.879 62.100 0.119 0.000 0.957 107 T CB 1.556 70.482 68.868 0.096 0.000 0.942 107 T HN 0.328 nan 8.240 nan 0.000 0.439 113 S N 2.210 118.103 115.700 0.322 0.000 2.557 113 S HA 0.580 5.049 4.470 -0.000 0.000 0.291 113 S C -0.857 173.908 174.600 0.275 0.000 1.116 113 S CA -0.313 58.032 58.200 0.243 0.000 0.992 113 S CB 1.307 64.614 63.200 0.179 0.000 1.028 113 S HN 0.493 nan 8.310 nan 0.000 0.484 114 S N 5.111 120.935 115.700 0.207 0.000 2.580 114 S HA 0.426 4.896 4.470 -0.000 0.000 0.274 114 S C -2.325 172.307 174.600 0.053 0.000 1.329 114 S CA -0.757 57.541 58.200 0.163 0.000 1.036 114 S CB 0.628 63.883 63.200 0.092 0.000 0.919 114 S HN 0.671 nan 8.310 nan 0.000 0.515 115 P HA 0.216 nan 4.420 nan 0.000 0.274 115 P C -1.069 176.193 177.300 -0.064 0.000 1.231 115 P CA -0.466 62.576 63.100 -0.095 0.000 0.790 115 P CB 0.653 32.078 31.700 -0.458 0.000 0.951 116 S N 1.051 116.739 115.700 -0.019 0.000 2.422 116 S HA 0.302 4.772 4.470 -0.000 0.000 0.308 116 S C 0.088 174.653 174.600 -0.058 0.000 1.097 116 S CA -0.606 57.576 58.200 -0.029 0.000 1.099 116 S CB 0.584 63.787 63.200 0.005 0.000 0.976 116 S HN 0.197 nan 8.310 nan 0.000 0.471 117 V N 3.891 123.750 119.914 -0.091 0.000 2.509 117 V HA 0.478 4.598 4.120 -0.000 0.000 0.284 117 V C 0.161 176.193 176.094 -0.103 0.000 1.047 117 V CA -0.060 62.170 62.300 -0.116 0.000 0.952 117 V CB 1.779 33.510 31.823 -0.154 0.000 0.988 117 V HN 0.881 nan 8.190 nan 0.000 0.469 118 T N 6.486 120.982 114.554 -0.097 0.000 2.965 118 T HA 0.452 4.802 4.350 -0.000 0.000 0.306 118 T C -0.645 173.977 174.700 -0.129 0.000 0.991 118 T CA -0.366 61.654 62.100 -0.133 0.000 1.001 118 T CB 0.606 69.411 68.868 -0.104 0.000 0.984 118 T HN 0.231 nan 8.240 nan 0.000 0.446 119 L N 3.116 124.237 121.223 -0.169 0.000 2.379 119 L HA 0.673 5.013 4.340 -0.000 0.000 0.269 119 L C -0.728 176.043 176.870 -0.166 0.000 1.084 119 L CA -0.510 54.294 54.840 -0.060 0.000 0.802 119 L CB 0.967 43.022 42.059 -0.008 0.000 1.175 119 L HN 0.586 nan 8.230 nan 0.000 0.448 120 F N 1.943 121.936 119.950 0.071 0.000 2.574 120 F HA 0.456 4.983 4.527 -0.000 0.000 0.313 120 F C -2.047 173.751 175.800 -0.003 0.000 1.130 120 F CA -1.525 56.498 58.000 0.038 0.000 0.936 120 F CB 2.216 41.232 39.000 0.026 0.000 1.219 120 F HN 0.268 nan 8.300 nan 0.000 0.445 121 P HA 0.319 nan 4.420 nan 0.000 0.276 121 P C -2.775 174.366 177.300 -0.266 0.000 1.261 121 P CA -1.689 61.349 63.100 -0.103 0.000 0.800 121 P CB 0.299 32.033 31.700 0.057 0.000 1.066 122 P HA 0.031 nan 4.420 nan 0.000 0.267 122 P C 0.237 177.367 177.300 -0.283 0.000 1.200 122 P CA 0.373 63.160 63.100 -0.521 0.000 0.772 122 P CB 0.170 31.361 31.700 -0.848 0.000 0.855 123 S N 1.179 116.762 115.700 -0.195 0.000 2.580 123 S HA 0.122 4.592 4.470 -0.000 0.000 0.274 123 S C 1.362 175.904 174.600 -0.098 0.000 1.329 123 S CA -0.258 57.871 58.200 -0.118 0.000 1.036 123 S CB 0.079 63.213 63.200 -0.109 0.000 0.919 123 S HN 0.389 nan 8.310 nan 0.000 0.515 124 S N 3.902 119.572 115.700 -0.049 0.000 2.353 124 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 124 S C 1.672 176.253 174.600 -0.031 0.000 1.035 124 S CA 1.644 59.832 58.200 -0.021 0.000 1.025 124 S CB -0.650 62.552 63.200 0.002 0.000 0.902 124 S HN 0.873 nan 8.310 nan 0.000 0.440 125 E N 1.274 121.452 120.200 -0.036 0.000 2.086 125 E HA -0.270 4.080 4.350 -0.000 0.000 0.200 125 E C 2.215 178.786 176.600 -0.049 0.000 1.012 125 E CA 1.374 57.751 56.400 -0.038 0.000 0.812 125 E CB -0.277 29.398 29.700 -0.042 0.000 0.743 125 E HN 0.687 nan 8.360 nan 0.000 0.453 126 E N 1.097 121.254 120.200 -0.072 0.000 2.072 126 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 126 E C 2.302 178.857 176.600 -0.076 0.000 0.985 126 E CA 0.495 56.844 56.400 -0.085 0.000 0.801 126 E CB -0.012 29.616 29.700 -0.120 0.000 0.750 126 E HN 0.208 nan 8.360 nan 0.000 0.452 127 L N 0.973 122.149 121.223 -0.078 0.000 2.042 127 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 127 L C 2.727 179.591 176.870 -0.009 0.000 1.076 127 L CA 1.706 56.519 54.840 -0.044 0.000 0.749 127 L CB -0.527 41.523 42.059 -0.015 0.000 0.893 127 L HN 0.316 nan 8.230 nan 0.000 0.432 128 E N -0.158 120.036 120.200 -0.010 0.000 2.171 128 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 128 E C 1.307 177.903 176.600 -0.007 0.000 0.997 128 E CA 1.672 58.071 56.400 -0.002 0.000 0.810 128 E CB 0.072 29.768 29.700 -0.006 0.000 0.738 128 E HN 0.409 nan 8.360 nan 0.000 0.467 129 T N 0.533 115.076 114.554 -0.019 0.000 3.252 129 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 129 T C 0.169 174.859 174.700 -0.016 0.000 1.123 129 T CA 0.496 62.583 62.100 -0.021 0.000 1.006 129 T CB -0.433 68.415 68.868 -0.035 0.000 0.992 129 T HN 0.396 nan 8.240 nan 0.000 0.547 130 N N 0.233 118.930 118.700 -0.005 0.000 2.778 130 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 130 N C -0.429 175.079 175.510 -0.003 0.000 1.069 130 N CA 0.644 53.699 53.050 0.008 0.000 0.831 130 N CB -0.241 38.252 38.487 0.011 0.000 1.142 130 N HN 0.252 nan 8.380 nan 0.000 0.573 131 K N 0.541 120.923 120.400 -0.030 0.000 2.221 131 K HA 0.804 5.124 4.320 -0.000 0.000 0.243 131 K C -0.489 176.053 176.600 -0.096 0.000 0.968 131 K CA -0.380 55.873 56.287 -0.056 0.000 0.846 131 K CB 2.083 34.541 32.500 -0.070 0.000 1.141 131 K HN 0.128 nan 8.250 nan 0.000 0.434 132 A N 1.201 123.944 122.820 -0.128 0.000 2.442 132 A HA 0.456 4.776 4.320 -0.000 0.000 0.284 132 A C -1.028 176.407 177.584 -0.248 0.000 1.058 132 A CA -0.594 51.301 52.037 -0.237 0.000 0.738 132 A CB 0.949 19.799 19.000 -0.251 0.000 1.242 132 A HN 0.459 nan 8.150 nan 0.000 0.421 133 T N 4.332 118.730 114.554 -0.260 0.000 2.821 133 T HA 0.412 4.762 4.350 -0.000 0.000 0.307 133 T C -0.275 174.309 174.700 -0.194 0.000 1.034 133 T CA -0.385 61.594 62.100 -0.202 0.000 0.953 133 T CB 0.335 69.117 68.868 -0.143 0.000 0.968 133 T HN 0.440 nan 8.240 nan 0.000 0.462 134 L N 4.444 125.521 121.223 -0.243 0.000 2.319 134 L HA 0.391 4.731 4.340 -0.000 0.000 0.280 134 L C 0.104 177.022 176.870 0.080 0.000 1.099 134 L CA -0.144 54.610 54.840 -0.144 0.000 0.828 134 L CB 0.737 42.644 42.059 -0.254 0.000 1.150 134 L HN 0.388 nan 8.230 nan 0.000 0.442 135 V N 3.374 123.427 119.914 0.232 0.000 2.398 135 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 135 V C 0.050 176.326 176.094 0.302 0.000 1.026 135 V CA -0.595 61.866 62.300 0.269 0.000 0.868 135 V CB 1.907 33.904 31.823 0.289 0.000 0.982 135 V HN 0.906 nan 8.190 nan 0.000 0.443 136 c N 5.656 124.381 118.600 0.209 0.000 2.335 136 c HA 0.620 5.190 4.570 -0.000 0.000 0.318 136 c C 0.663 174.749 174.090 -0.007 0.000 1.150 136 c CA -0.421 55.964 56.329 0.094 0.000 1.466 136 c CB -0.176 42.331 42.510 -0.005 0.000 2.024 136 c HN 0.998 nan 8.230 nan 0.000 0.429 137 T N 4.232 118.804 114.554 0.031 0.000 2.733 137 T HA 0.577 4.927 4.350 -0.000 0.000 0.294 137 T C -0.351 174.352 174.700 0.006 0.000 0.956 137 T CA -0.335 61.784 62.100 0.032 0.000 0.987 137 T CB 0.334 69.269 68.868 0.112 0.000 0.920 137 T HN 0.571 nan 8.240 nan 0.000 0.470 138 I N 4.539 125.108 120.570 -0.001 0.000 2.315 138 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 138 I C 0.823 177.043 176.117 0.171 0.000 1.006 138 I CA -0.474 60.808 61.300 -0.031 0.000 1.265 138 I CB 1.129 39.020 38.000 -0.182 0.000 1.387 138 I HN 0.869 nan 8.210 nan 0.000 0.475 139 T N -0.042 114.621 114.554 0.182 0.000 2.804 139 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 139 T C -0.112 174.805 174.700 0.362 0.000 1.099 139 T CA -0.755 61.531 62.100 0.310 0.000 1.011 139 T CB 1.734 70.691 68.868 0.149 0.000 1.291 139 T HN 0.610 nan 8.240 nan 0.000 0.523 140 D N 0.396 120.938 120.400 0.237 0.000 2.837 140 D HA -0.129 4.511 4.640 -0.000 0.000 0.230 140 D C -0.517 175.932 176.300 0.249 0.000 1.152 140 D CA 1.051 55.155 54.000 0.173 0.000 0.736 140 D CB -1.189 39.680 40.800 0.115 0.000 1.084 140 D HN 0.556 nan 8.370 nan 0.000 0.429 141 F N -0.763 119.206 119.950 0.031 0.000 2.538 141 F HA 0.748 5.275 4.527 -0.000 0.000 0.325 141 F C -0.747 175.173 175.800 0.199 0.000 1.066 141 F CA -1.529 56.454 58.000 -0.028 0.000 0.946 141 F CB 1.318 40.097 39.000 -0.368 0.000 1.199 141 F HN -0.113 nan 8.300 nan 0.000 0.473 142 Y N 2.622 123.019 120.300 0.161 0.000 2.424 142 Y HA 0.472 5.022 4.550 -0.000 0.000 0.323 142 Y C -3.053 173.035 175.900 0.312 0.000 1.174 142 Y CA -2.561 55.645 58.100 0.176 0.000 1.060 142 Y CB 2.243 40.807 38.460 0.173 0.000 1.314 142 Y HN 0.577 nan 8.280 nan 0.000 0.439 143 P HA 0.178 nan 4.420 nan 0.000 0.272 143 P C -0.060 177.031 177.300 -0.348 0.000 1.230 143 P CA 0.040 62.914 63.100 -0.376 0.000 0.788 143 P CB 0.898 32.449 31.700 -0.250 0.000 0.949 144 G N 0.312 108.421 108.800 -1.152 0.000 2.741 144 G HA2 0.411 4.371 3.960 -0.000 0.000 0.301 144 G HA3 0.411 4.371 3.960 -0.000 0.000 0.301 144 G C -0.606 174.043 174.900 -0.418 0.000 0.834 144 G CA -0.158 44.203 45.100 -1.231 0.000 1.683 144 G HN 0.483 nan 8.290 nan 0.000 0.506 145 V N 3.768 123.703 119.914 0.035 0.000 2.928 145 V HA 0.450 4.570 4.120 -0.000 0.000 0.257 145 V C -0.713 175.498 176.094 0.194 0.000 1.105 145 V CA -0.415 61.925 62.300 0.067 0.000 0.939 145 V CB 1.094 32.892 31.823 -0.043 0.000 1.058 145 V HN 0.920 nan 8.190 nan 0.000 0.495 146 V N 2.849 122.850 119.914 0.144 0.000 3.141 146 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 146 V C -0.252 175.846 176.094 0.006 0.000 1.157 146 V CA -0.598 61.732 62.300 0.051 0.000 1.041 146 V CB 2.240 33.968 31.823 -0.158 0.000 1.071 146 V HN 0.697 nan 8.190 nan 0.000 0.441 147 T N 1.988 116.529 114.554 -0.023 0.000 2.930 147 T HA 0.542 4.892 4.350 -0.000 0.000 0.313 147 T C -0.503 174.171 174.700 -0.042 0.000 1.019 147 T CA -0.193 61.897 62.100 -0.017 0.000 1.004 147 T CB 0.981 69.843 68.868 -0.010 0.000 0.987 147 T HN 1.384 nan 8.240 nan 0.000 0.456 148 V N 1.430 121.324 119.914 -0.034 0.000 2.481 148 V HA 0.755 4.875 4.120 -0.000 0.000 0.286 148 V C -0.925 175.164 176.094 -0.007 0.000 1.042 148 V CA -0.428 61.831 62.300 -0.067 0.000 0.928 148 V CB 1.485 33.262 31.823 -0.075 0.000 0.986 148 V HN 0.715 nan 8.190 nan 0.000 0.462 149 D N 3.847 124.208 120.400 -0.065 0.000 2.671 149 D HA 0.442 5.082 4.640 -0.000 0.000 0.232 149 D C -1.401 174.876 176.300 -0.038 0.000 1.114 149 D CA 0.102 54.118 54.000 0.027 0.000 0.858 149 D CB 2.057 42.863 40.800 0.011 0.000 1.544 149 D HN 0.719 nan 8.370 nan 0.000 0.471 150 W N 0.921 122.233 121.300 0.020 0.000 2.689 150 W HA 0.424 5.084 4.660 -0.000 0.000 0.340 150 W C 0.265 176.808 176.519 0.041 0.000 1.060 150 W CA -0.562 56.807 57.345 0.041 0.000 1.218 150 W CB 1.731 31.227 29.460 0.060 0.000 1.410 150 W HN -0.100 nan 8.180 nan 0.000 0.528 151 K N 1.485 122.049 120.400 0.273 0.000 2.426 151 K HA 0.735 5.055 4.320 -0.000 0.000 0.251 151 K C -1.563 175.121 176.600 0.140 0.000 0.941 151 K CA -1.106 55.272 56.287 0.153 0.000 0.808 151 K CB 2.678 35.213 32.500 0.059 0.000 1.265 151 K HN 0.147 nan 8.250 nan 0.000 0.432 152 V N 2.468 122.390 119.914 0.013 0.000 2.482 152 V HA 0.154 4.274 4.120 -0.000 0.000 0.295 152 V C -0.804 175.201 176.094 -0.148 0.000 1.026 152 V CA -0.724 61.444 62.300 -0.220 0.000 0.856 152 V CB 1.351 32.966 31.823 -0.347 0.000 1.001 152 V HN 0.882 nan 8.190 nan 0.000 0.424 153 D N 4.173 124.471 120.400 -0.169 0.000 2.746 153 D HA -0.166 4.474 4.640 -0.000 0.000 0.236 153 D C 1.400 177.681 176.300 -0.033 0.000 1.129 153 D CA 1.881 55.839 54.000 -0.069 0.000 0.691 153 D CB -1.133 39.672 40.800 0.008 0.000 1.077 153 D HN 1.426 nan 8.370 nan 0.000 0.432 154 G N -1.391 107.389 108.800 -0.032 0.000 2.228 154 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.270 154 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.270 154 G C 0.581 175.482 174.900 0.002 0.000 0.976 154 G CA 0.996 46.089 45.100 -0.012 0.000 0.636 154 G HN 0.582 nan 8.290 nan 0.000 0.542 155 T N 3.889 118.448 114.554 0.007 0.000 2.799 155 T HA 0.563 4.913 4.350 -0.000 0.000 0.286 155 T C -2.062 172.662 174.700 0.040 0.000 0.973 155 T CA -0.770 61.344 62.100 0.023 0.000 1.035 155 T CB 2.557 71.444 68.868 0.031 0.000 0.932 155 T HN 0.197 nan 8.240 nan 0.000 0.469 156 P HA 0.278 nan 4.420 nan 0.000 0.275 156 P C -0.784 176.564 177.300 0.080 0.000 1.228 156 P CA -0.408 62.735 63.100 0.072 0.000 0.786 156 P CB 0.808 32.542 31.700 0.057 0.000 0.927 157 V N -0.250 119.732 119.914 0.113 0.000 2.604 157 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 157 V C 0.623 176.774 176.094 0.095 0.000 1.043 157 V CA -0.383 61.974 62.300 0.095 0.000 0.888 157 V CB 1.314 33.196 31.823 0.099 0.000 0.995 157 V HN 0.523 nan 8.190 nan 0.000 0.429 158 T N 1.858 116.451 114.554 0.064 0.000 3.046 158 T HA 0.087 4.437 4.350 -0.000 0.000 0.242 158 T C 0.762 175.483 174.700 0.035 0.000 1.018 158 T CA 0.519 62.653 62.100 0.056 0.000 1.131 158 T CB -0.070 68.825 68.868 0.045 0.000 0.904 158 T HN 0.915 nan 8.240 nan 0.000 0.459 159 Q N 1.698 121.511 119.800 0.022 0.000 2.327 159 Q HA 0.447 4.787 4.340 -0.000 0.000 0.254 159 Q C 0.901 176.886 176.000 -0.025 0.000 0.952 159 Q CA 0.219 56.025 55.803 0.004 0.000 0.884 159 Q CB 0.346 29.090 28.738 0.010 0.000 1.224 159 Q HN 0.483 nan 8.270 nan 0.000 0.422 160 G N -0.322 108.456 108.800 -0.037 0.000 2.136 160 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.242 160 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.242 160 G C 0.062 174.888 174.900 -0.124 0.000 0.989 160 G CA 0.427 45.483 45.100 -0.074 0.000 0.682 160 G HN 1.132 nan 8.290 nan 0.000 0.522 161 M N -0.334 119.213 119.600 -0.089 0.000 2.227 161 M HA 0.886 5.366 4.480 -0.000 0.000 0.335 161 M C -0.297 176.007 176.300 0.006 0.000 1.053 161 M CA -0.672 54.563 55.300 -0.107 0.000 0.973 161 M CB 1.229 33.787 32.600 -0.070 0.000 1.623 161 M HN 0.219 nan 8.290 nan 0.000 0.434 162 E N 1.874 122.106 120.200 0.053 0.000 2.185 162 E HA 0.738 5.088 4.350 -0.000 0.000 0.261 162 E C -1.027 175.674 176.600 0.169 0.000 0.879 162 E CA -0.103 56.374 56.400 0.128 0.000 0.756 162 E CB 1.793 31.595 29.700 0.171 0.000 1.152 162 E HN 0.793 nan 8.360 nan 0.000 0.416 163 T N 2.495 117.129 114.554 0.133 0.000 2.812 163 T HA 0.374 4.724 4.350 -0.000 0.000 0.282 163 T C 0.286 175.050 174.700 0.106 0.000 0.990 163 T CA -0.834 61.333 62.100 0.113 0.000 0.960 163 T CB 1.183 70.117 68.868 0.110 0.000 0.948 163 T HN 0.574 nan 8.240 nan 0.000 0.438 164 T N 1.762 116.378 114.554 0.103 0.000 2.652 164 T HA 0.293 4.643 4.350 -0.000 0.000 0.345 164 T C 0.142 174.903 174.700 0.101 0.000 1.051 164 T CA -0.320 61.845 62.100 0.109 0.000 1.021 164 T CB 0.267 69.203 68.868 0.114 0.000 1.141 164 T HN 0.388 nan 8.240 nan 0.000 0.518 165 Q N 0.932 120.791 119.800 0.099 0.000 2.309 165 Q HA 0.541 4.881 4.340 -0.000 0.000 0.264 165 Q C -2.637 173.438 176.000 0.125 0.000 1.008 165 Q CA -2.289 53.573 55.803 0.098 0.000 0.853 165 Q CB 1.458 30.240 28.738 0.074 0.000 1.314 165 Q HN 0.489 nan 8.270 nan 0.000 0.448 166 P HA 0.101 nan 4.420 nan 0.000 0.266 166 P C -1.137 176.262 177.300 0.166 0.000 1.195 166 P CA 0.153 63.380 63.100 0.211 0.000 0.768 166 P CB 0.747 32.576 31.700 0.215 0.000 0.838 167 S N 1.753 117.505 115.700 0.088 0.000 2.594 167 S HA 0.321 4.791 4.470 -0.000 0.000 0.296 167 S C -0.397 174.064 174.600 -0.231 0.000 1.124 167 S CA -0.735 57.443 58.200 -0.037 0.000 1.011 167 S CB 0.998 64.181 63.200 -0.028 0.000 1.016 167 S HN 0.245 nan 8.310 nan 0.000 0.485 168 K N 2.504 122.663 120.400 -0.402 0.000 2.448 168 K HA 0.121 4.441 4.320 -0.000 0.000 0.278 168 K C -0.026 176.366 176.600 -0.348 0.000 1.009 168 K CA 0.438 56.339 56.287 -0.644 0.000 0.995 168 K CB 0.316 32.481 32.500 -0.559 0.000 0.917 168 K HN 0.538 nan 8.250 nan 0.000 0.481 169 Q N 1.302 120.915 119.800 -0.311 0.000 2.215 169 Q HA 0.146 4.486 4.340 -0.000 0.000 0.256 169 Q C 1.007 176.921 176.000 -0.142 0.000 0.972 169 Q CA -0.285 55.413 55.803 -0.175 0.000 0.889 169 Q CB 1.635 30.299 28.738 -0.124 0.000 1.281 169 Q HN 0.879 nan 8.270 nan 0.000 0.456 170 S N 0.598 116.238 115.700 -0.100 0.000 2.440 170 S HA -0.223 4.247 4.470 -0.000 0.000 0.240 170 S C 0.983 175.546 174.600 -0.063 0.000 1.014 170 S CA 1.836 59.989 58.200 -0.078 0.000 0.980 170 S CB -0.524 62.642 63.200 -0.057 0.000 0.775 170 S HN 0.783 nan 8.310 nan 0.000 0.499 171 N N 1.221 119.885 118.700 -0.060 0.000 2.421 171 N HA 0.077 4.817 4.740 -0.000 0.000 0.201 171 N C 0.221 175.702 175.510 -0.049 0.000 1.198 171 N CA 0.361 53.385 53.050 -0.043 0.000 0.838 171 N CB -0.878 37.592 38.487 -0.029 0.000 1.011 171 N HN 0.463 nan 8.380 nan 0.000 0.463 172 N N -0.299 118.360 118.700 -0.069 0.000 2.738 172 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 172 N C -1.542 173.967 175.510 -0.003 0.000 1.047 172 N CA 0.853 53.870 53.050 -0.054 0.000 0.707 172 N CB -0.774 37.694 38.487 -0.031 0.000 0.937 172 N HN 0.548 nan 8.380 nan 0.000 0.545 173 K N 0.349 120.700 120.400 -0.081 0.000 2.532 173 K HA 0.306 4.626 4.320 -0.000 0.000 0.265 173 K C -0.995 175.442 176.600 -0.272 0.000 0.948 173 K CA -0.706 55.576 56.287 -0.008 0.000 0.842 173 K CB 1.112 33.626 32.500 0.022 0.000 1.392 173 K HN 0.014 nan 8.250 nan 0.000 0.436 174 Y N 1.797 121.838 120.300 -0.432 0.000 2.326 174 Y HA 0.478 5.028 4.550 -0.000 0.000 0.324 174 Y C 0.606 176.019 175.900 -0.811 0.000 1.291 174 Y CA -0.589 57.102 58.100 -0.681 0.000 1.348 174 Y CB 0.953 38.849 38.460 -0.941 0.000 1.294 174 Y HN 0.471 nan 8.280 nan 0.000 0.525 175 M N 0.836 120.302 119.600 -0.223 0.000 2.578 175 M HA 0.964 5.444 4.480 -0.000 0.000 0.276 175 M C -1.894 174.585 176.300 0.297 0.000 1.245 175 M CA -0.839 54.574 55.300 0.189 0.000 0.871 175 M CB 2.734 35.392 32.600 0.097 0.000 1.722 175 M HN 0.663 nan 8.290 nan 0.000 0.473 176 A N 1.073 124.106 122.820 0.354 0.000 2.599 176 A HA 0.920 5.240 4.320 -0.000 0.000 0.290 176 A C -1.283 176.364 177.584 0.104 0.000 1.101 176 A CA -0.146 52.024 52.037 0.222 0.000 0.674 176 A CB 1.618 20.782 19.000 0.274 0.000 1.277 176 A HN 1.379 nan 8.150 nan 0.000 0.419 177 S N -0.339 115.385 115.700 0.040 0.000 2.549 177 S HA 0.848 5.318 4.470 -0.000 0.000 0.280 177 S C -0.680 173.817 174.600 -0.171 0.000 1.109 177 S CA -0.314 57.831 58.200 -0.091 0.000 0.905 177 S CB 1.729 64.853 63.200 -0.127 0.000 1.081 177 S HN 1.648 nan 8.310 nan 0.000 0.477 178 S N 0.863 116.416 115.700 -0.244 0.000 2.526 178 S HA 0.761 5.231 4.470 -0.000 0.000 0.293 178 S C -2.007 172.441 174.600 -0.253 0.000 1.092 178 S CA -0.509 57.649 58.200 -0.070 0.000 0.980 178 S CB 0.579 63.956 63.200 0.294 0.000 1.048 178 S HN 0.617 nan 8.310 nan 0.000 0.483 179 Y N 2.484 122.852 120.300 0.114 0.000 2.409 179 Y HA 0.643 5.193 4.550 -0.000 0.000 0.343 179 Y C -0.435 175.208 175.900 -0.429 0.000 0.973 179 Y CA -0.978 57.063 58.100 -0.099 0.000 1.064 179 Y CB 1.627 40.038 38.460 -0.082 0.000 1.207 179 Y HN 0.509 nan 8.280 nan 0.000 0.452 180 L N 3.224 124.104 121.223 -0.572 0.000 2.318 180 L HA 0.569 4.909 4.340 -0.000 0.000 0.277 180 L C -0.537 176.093 176.870 -0.401 0.000 1.008 180 L CA -0.206 54.158 54.840 -0.793 0.000 0.846 180 L CB 1.026 42.213 42.059 -1.454 0.000 1.220 180 L HN 0.609 nan 8.230 nan 0.000 0.423 181 T N 6.603 121.005 114.554 -0.253 0.000 2.729 181 T HA 0.585 4.935 4.350 -0.000 0.000 0.296 181 T C 0.058 174.675 174.700 -0.139 0.000 0.928 181 T CA -0.064 61.934 62.100 -0.170 0.000 1.045 181 T CB 0.203 69.000 68.868 -0.118 0.000 0.902 181 T HN 0.452 nan 8.240 nan 0.000 0.500 182 L N 2.105 123.253 121.223 -0.125 0.000 2.230 182 L HA 0.719 5.059 4.340 -0.000 0.000 0.255 182 L C 0.670 177.531 176.870 -0.015 0.000 1.039 182 L CA -1.313 53.498 54.840 -0.049 0.000 0.846 182 L CB 2.054 44.097 42.059 -0.027 0.000 1.419 182 L HN 0.569 nan 8.230 nan 0.000 0.435 183 T N -2.707 111.877 114.554 0.050 0.000 2.925 183 T HA 0.518 4.868 4.350 -0.000 0.000 0.285 183 T C 0.884 175.654 174.700 0.116 0.000 1.021 183 T CA -0.072 62.062 62.100 0.057 0.000 1.042 183 T CB 1.834 70.740 68.868 0.063 0.000 1.037 183 T HN 0.656 nan 8.240 nan 0.000 0.481 184 A N 2.209 125.089 122.820 0.099 0.000 1.997 184 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 184 A C 2.464 180.179 177.584 0.219 0.000 1.172 184 A CA 1.220 53.357 52.037 0.166 0.000 0.645 184 A CB -0.665 18.401 19.000 0.111 0.000 0.813 184 A HN 0.806 nan 8.150 nan 0.000 0.454 185 R N -0.460 120.131 120.500 0.151 0.000 2.109 185 R HA -0.116 4.224 4.340 -0.000 0.000 0.227 185 R C 2.554 178.966 176.300 0.187 0.000 1.132 185 R CA 1.584 57.765 56.100 0.134 0.000 0.907 185 R CB -1.602 28.755 30.300 0.094 0.000 0.825 185 R HN 0.510 nan 8.270 nan 0.000 0.432 186 A N 1.918 124.870 122.820 0.220 0.000 1.915 186 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 186 A C 2.124 180.005 177.584 0.496 0.000 1.198 186 A CA 1.815 54.059 52.037 0.344 0.000 0.647 186 A CB -1.333 17.841 19.000 0.290 0.000 0.825 186 A HN 0.736 nan 8.150 nan 0.000 0.456 187 W N 0.806 122.228 121.300 0.204 0.000 2.321 187 W HA -0.222 4.438 4.660 -0.000 0.000 0.306 187 W C 1.548 178.237 176.519 0.284 0.000 1.217 187 W CA 2.014 59.473 57.345 0.191 0.000 1.257 187 W CB -0.139 29.332 29.460 0.020 0.000 1.145 187 W HN 0.577 nan 8.180 nan 0.000 0.509 188 E N -0.200 119.989 120.200 -0.018 0.000 2.318 188 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 188 E C 2.172 178.720 176.600 -0.087 0.000 0.998 188 E CA 0.183 56.473 56.400 -0.183 0.000 0.859 188 E CB -0.369 29.312 29.700 -0.031 0.000 0.812 188 E HN 0.170 nan 8.360 nan 0.000 0.492 189 R N 0.855 121.363 120.500 0.013 0.000 2.328 189 R HA -0.049 4.291 4.340 -0.000 0.000 0.207 189 R C -0.237 175.887 176.300 -0.294 0.000 1.056 189 R CA 0.691 56.727 56.100 -0.108 0.000 1.016 189 R CB 0.082 30.322 30.300 -0.099 0.000 0.872 189 R HN 0.187 nan 8.270 nan 0.000 0.471 190 H N -2.458 116.556 119.070 -0.094 0.000 2.771 190 H HA 0.289 4.845 4.556 -0.000 0.000 0.367 190 H C 0.449 175.637 175.328 -0.235 0.000 1.172 190 H CA -0.603 55.335 56.048 -0.184 0.000 1.186 190 H CB 2.230 31.795 29.762 -0.328 0.000 1.790 190 H HN -0.172 nan 8.280 nan 0.000 0.556 191 S N -0.180 115.463 115.700 -0.095 0.000 2.439 191 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 191 S C 0.131 174.652 174.600 -0.131 0.000 1.029 191 S CA 0.647 58.779 58.200 -0.113 0.000 0.946 191 S CB 0.193 63.343 63.200 -0.082 0.000 0.797 191 S HN 0.696 nan 8.310 nan 0.000 0.504 192 S N -0.422 115.148 115.700 -0.218 0.000 2.567 192 S HA 0.681 5.150 4.470 -0.000 0.000 0.270 192 S C -1.990 172.393 174.600 -0.362 0.000 1.152 192 S CA -0.917 57.193 58.200 -0.149 0.000 0.835 192 S CB 0.855 64.023 63.200 -0.053 0.000 1.115 192 S HN 0.154 nan 8.310 nan 0.000 0.459 193 Y N 0.338 120.713 120.300 0.125 0.000 2.442 193 Y HA 0.749 5.299 4.550 -0.000 0.000 0.344 193 Y C 0.182 176.174 175.900 0.154 0.000 0.976 193 Y CA -0.583 57.638 58.100 0.202 0.000 1.040 193 Y CB 2.483 41.164 38.460 0.368 0.000 1.228 193 Y HN 0.832 nan 8.280 nan 0.000 0.451 194 S N 2.211 118.045 115.700 0.224 0.000 2.519 194 S HA 0.437 4.907 4.470 -0.000 0.000 0.309 194 S C -1.164 173.321 174.600 -0.192 0.000 1.100 194 S CA -0.550 57.664 58.200 0.023 0.000 1.059 194 S CB 0.545 63.739 63.200 -0.010 0.000 1.008 194 S HN 0.844 nan 8.310 nan 0.000 0.478 195 c N 6.330 124.646 118.600 -0.472 0.000 2.246 195 c HA 0.603 5.173 4.570 -0.000 0.000 0.329 195 c C -0.072 173.706 174.090 -0.519 0.000 1.221 195 c CA -0.351 55.395 56.329 -0.971 0.000 1.697 195 c CB -0.600 41.265 42.510 -1.076 0.000 2.312 195 c HN 0.925 nan 8.230 nan 0.000 0.509 196 Q N 5.221 124.761 119.800 -0.434 0.000 2.322 196 Q HA 0.687 5.026 4.340 -0.000 0.000 0.265 196 Q C -1.591 174.279 176.000 -0.218 0.000 0.985 196 Q CA -0.460 55.195 55.803 -0.247 0.000 0.849 196 Q CB 1.639 30.287 28.738 -0.149 0.000 1.274 196 Q HN 0.683 nan 8.270 nan 0.000 0.449 197 V N 3.212 123.017 119.914 -0.182 0.000 2.555 197 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 197 V C -0.360 175.683 176.094 -0.086 0.000 1.038 197 V CA -0.583 61.621 62.300 -0.161 0.000 0.887 197 V CB 2.023 33.712 31.823 -0.225 0.000 0.991 197 V HN 0.866 nan 8.190 nan 0.000 0.434 198 T N 4.374 118.896 114.554 -0.053 0.000 2.786 198 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 198 T C -0.888 173.841 174.700 0.049 0.000 0.992 198 T CA -0.292 61.807 62.100 -0.001 0.000 0.954 198 T CB 0.318 69.177 68.868 -0.016 0.000 0.934 198 T HN 0.795 nan 8.240 nan 0.000 0.440 199 H N 2.772 121.817 119.070 -0.041 0.000 2.856 199 H HA 0.177 4.733 4.556 -0.000 0.000 0.355 199 H C -0.557 174.729 175.328 -0.072 0.000 1.079 199 H CA -0.486 55.539 56.048 -0.039 0.000 1.240 199 H CB 1.228 30.971 29.762 -0.031 0.000 1.701 199 H HN 0.543 nan 8.280 nan 0.000 0.527 200 E N 3.382 123.207 120.200 -0.625 0.000 2.165 200 E HA -0.245 4.105 4.350 -0.000 0.000 0.203 200 E C 1.087 177.378 176.600 -0.516 0.000 1.335 200 E CA 1.433 57.495 56.400 -0.563 0.000 0.708 200 E CB -1.662 27.641 29.700 -0.662 0.000 1.105 200 E HN 1.104 nan 8.360 nan 0.000 0.346 201 G N -0.135 108.462 108.800 -0.338 0.000 2.383 201 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.229 201 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.229 201 G C 0.057 174.838 174.900 -0.199 0.000 1.089 201 G CA 0.614 45.543 45.100 -0.284 0.000 0.640 201 G HN 0.701 nan 8.290 nan 0.000 0.510 202 H N 0.304 119.358 119.070 -0.026 0.000 2.616 202 H HA 0.827 5.383 4.556 -0.000 0.000 0.353 202 H C -0.196 175.129 175.328 -0.004 0.000 1.170 202 H CA -0.275 55.767 56.048 -0.010 0.000 1.212 202 H CB 0.972 30.735 29.762 0.001 0.000 1.653 202 H HN 0.165 nan 8.280 nan 0.000 0.537 203 T N 1.538 116.177 114.554 0.141 0.000 2.859 203 T HA 0.547 4.897 4.350 -0.000 0.000 0.281 203 T C -0.471 174.235 174.700 0.010 0.000 1.005 203 T CA -0.743 61.388 62.100 0.051 0.000 1.025 203 T CB 1.204 70.079 68.868 0.011 0.000 0.977 203 T HN 0.420 nan 8.240 nan 0.000 0.458 204 V N 3.228 123.124 119.914 -0.029 0.000 2.638 204 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 204 V C -0.511 175.525 176.094 -0.097 0.000 1.052 204 V CA -0.886 61.376 62.300 -0.064 0.000 0.885 204 V CB 1.792 33.569 31.823 -0.077 0.000 0.999 204 V HN 1.035 nan 8.190 nan 0.000 0.424 205 E N 3.609 123.752 120.200 -0.096 0.000 2.343 205 E HA 0.717 5.067 4.350 -0.000 0.000 0.278 205 E C -1.681 174.855 176.600 -0.107 0.000 0.910 205 E CA -1.150 55.178 56.400 -0.120 0.000 0.757 205 E CB 2.965 32.603 29.700 -0.104 0.000 1.218 205 E HN 0.456 nan 8.360 nan 0.000 0.435 206 K N 1.151 121.473 120.400 -0.132 0.000 2.385 206 K HA 0.639 4.959 4.320 -0.000 0.000 0.248 206 K C -1.200 175.354 176.600 -0.077 0.000 0.955 206 K CA -1.000 55.228 56.287 -0.098 0.000 0.816 206 K CB 2.431 34.866 32.500 -0.109 0.000 1.250 206 K HN 0.550 nan 8.250 nan 0.000 0.434 207 S N 0.874 116.561 115.700 -0.021 0.000 2.595 207 S HA 0.675 5.145 4.470 -0.000 0.000 0.281 207 S C -1.755 172.898 174.600 0.088 0.000 1.117 207 S CA -0.846 57.380 58.200 0.043 0.000 0.873 207 S CB 1.285 64.506 63.200 0.033 0.000 1.108 207 S HN 0.449 nan 8.310 nan 0.000 0.477 208 L N -0.319 121.015 121.223 0.184 0.000 2.434 208 L HA 0.894 5.234 4.340 -0.000 0.000 0.260 208 L C -0.419 176.602 176.870 0.251 0.000 0.983 208 L CA -0.692 54.279 54.840 0.218 0.000 0.820 208 L CB 1.517 43.745 42.059 0.282 0.000 1.361 208 L HN 0.497 nan 8.230 nan 0.000 0.410 209 S N 0.494 116.293 115.700 0.164 0.000 2.449 209 S HA 0.719 5.189 4.470 -0.000 0.000 0.310 209 S C 1.199 175.781 174.600 -0.030 0.000 1.096 209 S CA 0.012 58.244 58.200 0.054 0.000 1.095 209 S CB 1.475 64.682 63.200 0.011 0.000 1.007 209 S HN 1.145 nan 8.310 nan 0.000 0.474 210 A N 4.494 127.105 122.820 -0.348 0.000 2.042 210 A HA 0.147 4.467 4.320 -0.000 0.000 0.222 210 A C 1.409 178.891 177.584 -0.170 0.000 1.167 210 A CA 1.773 53.427 52.037 -0.638 0.000 0.649 210 A CB -1.165 17.186 19.000 -1.081 0.000 0.809 210 A HN 1.197 nan 8.150 nan 0.000 0.457 211 A N 0.000 122.756 122.820 -0.106 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 211 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486