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 2f1d_1_G DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.909 174.900 0.015 0.000 0.946 10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 11 R N 0.817 121.331 120.500 0.024 0.000 2.204 11 R HA 0.613 4.954 4.340 0.000 0.000 0.341 11 R C -0.802 175.520 176.300 0.037 0.000 1.035 11 R CA -0.044 56.074 56.100 0.029 0.000 0.887 11 R CB 0.876 31.197 30.300 0.035 0.000 1.114 11 R HN 0.281 nan 8.270 nan 0.000 0.473 12 I N 1.269 121.855 120.570 0.027 0.000 2.509 12 I HA 0.412 4.582 4.170 0.000 0.000 0.293 12 I C 0.388 176.518 176.117 0.021 0.000 1.020 12 I CA -0.889 60.428 61.300 0.028 0.000 1.088 12 I CB 2.358 40.369 38.000 0.019 0.000 1.267 12 I HN 0.603 nan 8.210 nan 0.000 0.430 13 G N 4.326 113.139 108.800 0.022 0.000 2.478 13 G HA2 0.562 4.523 3.960 0.000 0.000 0.317 13 G HA3 0.562 4.523 3.960 0.000 0.000 0.317 13 G C -1.132 173.778 174.900 0.018 0.000 1.259 13 G CA -0.267 44.841 45.100 0.014 0.000 0.933 13 G HN 0.611 nan 8.290 nan 0.000 0.478 14 E N 1.266 121.474 120.200 0.013 0.000 2.218 14 E HA 0.525 4.875 4.350 0.000 0.000 0.263 14 E C -1.184 175.424 176.600 0.012 0.000 0.879 14 E CA -0.533 55.878 56.400 0.018 0.000 0.762 14 E CB 2.668 32.376 29.700 0.013 0.000 1.166 14 E HN 0.259 nan 8.360 nan 0.000 0.415 15 V N 2.196 122.120 119.914 0.016 0.000 2.709 15 V HA 0.670 4.790 4.120 0.000 0.000 0.308 15 V C -0.403 175.699 176.094 0.013 0.000 1.062 15 V CA -0.775 61.530 62.300 0.008 0.000 0.901 15 V CB 1.692 33.514 31.823 -0.002 0.000 1.003 15 V HN 0.637 nan 8.190 nan 0.000 0.425 16 K N 3.461 123.866 120.400 0.009 0.000 2.535 16 K HA 0.798 5.119 4.320 0.000 0.000 0.253 16 K C -0.650 175.951 176.600 0.002 0.000 0.953 16 K CA -0.777 55.516 56.287 0.010 0.000 0.863 16 K CB 1.666 34.174 32.500 0.014 0.000 1.111 16 K HN 0.744 nan 8.250 nan 0.000 0.431 17 R N 1.066 121.565 120.500 -0.002 0.000 2.589 17 R HA 0.744 5.084 4.340 0.000 0.000 0.293 17 R C -1.400 174.897 176.300 -0.006 0.000 0.963 17 R CA -0.672 55.423 56.100 -0.007 0.000 0.905 17 R CB 1.900 32.191 30.300 -0.015 0.000 1.144 17 R HN 0.395 nan 8.270 nan 0.000 0.459 18 V N 3.834 123.743 119.914 -0.007 0.000 2.445 18 V HA 0.228 4.348 4.120 0.000 0.000 0.283 18 V C 0.101 176.188 176.094 -0.012 0.000 1.014 18 V CA -0.758 61.539 62.300 -0.006 0.000 0.852 18 V CB 1.328 33.150 31.823 -0.002 0.000 1.021 18 V HN 1.001 nan 8.190 nan 0.000 0.435 19 T N 0.955 115.499 114.554 -0.017 0.000 2.897 19 T HA 0.609 4.959 4.350 0.000 0.000 0.278 19 T C 1.466 176.152 174.700 -0.024 0.000 0.981 19 T CA 0.175 62.259 62.100 -0.027 0.000 0.973 19 T CB 1.695 70.536 68.868 -0.045 0.000 1.092 19 T HN 0.614 nan 8.240 nan 0.000 0.543 20 K N 0.384 120.764 120.400 -0.033 0.000 2.063 20 K HA -0.132 4.188 4.320 0.000 0.000 0.208 20 K C 2.012 178.602 176.600 -0.018 0.000 1.048 20 K CA 2.352 58.624 56.287 -0.024 0.000 0.928 20 K CB -1.419 31.061 32.500 -0.033 0.000 0.713 20 K HN 0.895 nan 8.250 nan 0.000 0.442 21 E N -0.272 119.898 120.200 -0.050 0.000 2.230 21 E HA 0.040 4.390 4.350 0.000 0.000 0.192 21 E C 0.862 177.477 176.600 0.026 0.000 0.987 21 E CA 1.117 57.497 56.400 -0.034 0.000 0.841 21 E CB 0.405 29.975 29.700 -0.216 0.000 0.783 21 E HN 0.764 nan 8.360 nan 0.000 0.481 22 T N -1.960 112.598 114.554 0.006 0.000 2.841 22 T HA 0.411 4.761 4.350 0.000 0.000 0.296 22 T C -0.953 173.754 174.700 0.012 0.000 1.166 22 T CA -1.085 61.028 62.100 0.022 0.000 1.007 22 T CB 1.790 70.670 68.868 0.019 0.000 1.253 22 T HN -0.148 nan 8.240 nan 0.000 0.511 23 N N 0.649 119.358 118.700 0.016 0.000 2.519 23 N HA 0.472 5.212 4.740 0.000 0.000 0.286 23 N C -1.904 173.611 175.510 0.009 0.000 1.079 23 N CA -0.286 52.770 53.050 0.011 0.000 0.878 23 N CB 2.018 40.513 38.487 0.014 0.000 1.375 23 N HN 0.584 nan 8.380 nan 0.000 0.514 24 V N 1.802 121.718 119.914 0.004 0.000 2.531 24 V HA 0.493 4.613 4.120 0.000 0.000 0.301 24 V C -0.199 175.899 176.094 0.008 0.000 1.034 24 V CA -0.688 61.612 62.300 0.000 0.000 0.865 24 V CB 1.583 33.401 31.823 -0.008 0.000 0.995 24 V HN 0.662 nan 8.190 nan 0.000 0.424 25 S N 4.571 120.279 115.700 0.013 0.000 2.519 25 S HA 0.858 5.329 4.470 0.000 0.000 0.309 25 S C -1.244 173.386 174.600 0.050 0.000 1.100 25 S CA -0.401 57.824 58.200 0.042 0.000 1.059 25 S CB 1.571 64.814 63.200 0.071 0.000 1.008 25 S HN 0.513 nan 8.310 nan 0.000 0.478 26 V N 3.182 123.138 119.914 0.070 0.000 2.733 26 V HA 0.886 5.006 4.120 0.000 0.000 0.306 26 V C -0.312 175.841 176.094 0.098 0.000 1.084 26 V CA -0.626 61.716 62.300 0.070 0.000 0.905 26 V CB 1.915 33.751 31.823 0.020 0.000 1.010 26 V HN 1.060 nan 8.190 nan 0.000 0.424 27 K N 4.698 125.179 120.400 0.134 0.000 2.668 27 K HA 0.816 5.136 4.320 0.000 0.000 0.246 27 K C -1.286 175.370 176.600 0.093 0.000 0.976 27 K CA -0.271 56.079 56.287 0.105 0.000 0.902 27 K CB 1.473 34.035 32.500 0.104 0.000 1.172 27 K HN 0.672 nan 8.250 nan 0.000 0.452 28 I N 2.329 122.935 120.570 0.060 0.000 2.378 28 I HA 0.322 4.493 4.170 0.000 0.000 0.291 28 I C -0.432 175.728 176.117 0.072 0.000 0.992 28 I CA -1.192 60.146 61.300 0.064 0.000 1.154 28 I CB 2.046 40.059 38.000 0.021 0.000 1.315 28 I HN 0.650 nan 8.210 nan 0.000 0.448 29 N N 6.632 125.392 118.700 0.101 0.000 2.426 29 N HA 0.292 5.033 4.740 0.000 0.000 0.257 29 N C 0.679 176.299 175.510 0.183 0.000 1.002 29 N CA -0.184 52.928 53.050 0.103 0.000 0.942 29 N CB 1.511 40.044 38.487 0.077 0.000 1.112 29 N HN 0.597 nan 8.380 nan 0.000 0.499 30 L N 1.509 122.841 121.223 0.181 0.000 2.083 30 L HA -0.057 4.283 4.340 0.000 0.000 0.209 30 L C 0.329 177.284 176.870 0.142 0.000 1.083 30 L CA 1.055 56.066 54.840 0.285 0.000 0.752 30 L CB -0.004 42.168 42.059 0.188 0.000 0.899 30 L HN 0.454 nan 8.230 nan 0.000 0.433 31 D N 0.799 121.236 120.400 0.061 0.000 3.139 31 D HA 0.188 4.828 4.640 0.000 0.000 0.268 31 D C 0.614 176.905 176.300 -0.015 0.000 1.322 31 D CA 0.084 54.082 54.000 -0.003 0.000 0.940 31 D CB 0.528 41.329 40.800 0.001 0.000 1.050 31 D HN 0.181 nan 8.370 nan 0.000 0.503 32 G N 0.056 108.841 108.800 -0.025 0.000 2.510 32 G HA2 0.233 4.193 3.960 0.000 0.000 0.280 32 G HA3 0.233 4.193 3.960 0.000 0.000 0.280 32 G C 0.786 175.655 174.900 -0.052 0.000 1.386 32 G CA -0.154 44.937 45.100 -0.015 0.000 1.047 32 G HN 0.165 nan 8.290 nan 0.000 0.527 33 T N -3.499 111.033 114.554 -0.037 0.000 3.091 33 T HA 0.424 4.775 4.350 0.000 0.000 0.277 33 T C 1.134 175.805 174.700 -0.048 0.000 0.996 33 T CA 1.052 63.122 62.100 -0.050 0.000 0.897 33 T CB -0.236 68.611 68.868 -0.035 0.000 1.109 33 T HN 2.225 nan 8.240 nan 0.000 0.534 34 G N 0.983 109.764 108.800 -0.031 0.000 2.288 34 G HA2 -0.120 3.840 3.960 0.000 0.000 0.205 34 G HA3 -0.120 3.840 3.960 0.000 0.000 0.205 34 G C -0.310 174.598 174.900 0.013 0.000 1.071 34 G CA -0.243 44.849 45.100 -0.014 0.000 0.788 34 G HN 0.679 nan 8.290 nan 0.000 0.491 35 V N 0.609 120.543 119.914 0.033 0.000 2.385 35 V HA 0.707 4.828 4.120 0.000 0.000 0.269 35 V C 0.784 176.910 176.094 0.053 0.000 1.043 35 V CA 0.132 62.454 62.300 0.036 0.000 0.906 35 V CB 1.405 33.251 31.823 0.037 0.000 0.995 35 V HN 1.284 nan 8.190 nan 0.000 0.467 36 A N 3.888 126.732 122.820 0.039 0.000 2.256 36 A HA 0.692 5.012 4.320 0.000 0.000 0.317 36 A C -0.369 177.232 177.584 0.029 0.000 1.318 36 A CA -0.353 51.704 52.037 0.033 0.000 0.894 36 A CB 0.473 19.482 19.000 0.014 0.000 1.165 36 A HN 0.835 nan 8.150 nan 0.000 0.525 37 D N 1.540 121.960 120.400 0.033 0.000 2.517 37 D HA 0.383 5.023 4.640 0.000 0.000 0.263 37 D C -0.957 175.306 176.300 -0.062 0.000 1.233 37 D CA 0.188 54.204 54.000 0.026 0.000 0.849 37 D CB 0.702 41.573 40.800 0.119 0.000 1.261 37 D HN 0.248 nan 8.370 nan 0.000 0.516 38 S N 0.822 116.479 115.700 -0.072 0.000 2.482 38 S HA 0.699 5.170 4.470 0.000 0.000 0.303 38 S C -0.793 173.754 174.600 -0.089 0.000 1.091 38 S CA -0.746 57.388 58.200 -0.110 0.000 1.057 38 S CB 1.888 65.034 63.200 -0.090 0.000 1.031 38 S HN 0.154 nan 8.310 nan 0.000 0.485 39 S N 1.560 117.200 115.700 -0.100 0.000 2.461 39 S HA 0.284 4.754 4.470 0.000 0.000 0.216 39 S C 0.549 175.118 174.600 -0.051 0.000 1.201 39 S CA -0.626 57.537 58.200 -0.061 0.000 1.171 39 S CB 0.074 63.246 63.200 -0.047 0.000 1.169 39 S HN 0.718 nan 8.310 nan 0.000 0.456 40 S N 1.709 117.388 115.700 -0.035 0.000 2.517 40 S HA 0.381 4.851 4.470 0.000 0.000 0.214 40 S C 1.548 176.154 174.600 0.010 0.000 0.991 40 S CA 0.424 58.616 58.200 -0.014 0.000 0.906 40 S CB 0.217 63.413 63.200 -0.007 0.000 0.789 40 S HN 1.681 nan 8.310 nan 0.000 0.513 41 G N 1.473 110.279 108.800 0.010 0.000 2.159 41 G HA2 -0.210 3.750 3.960 0.000 0.000 0.256 41 G HA3 -0.210 3.750 3.960 0.000 0.000 0.256 41 G C 0.013 174.939 174.900 0.043 0.000 0.977 41 G CA 0.277 45.393 45.100 0.027 0.000 0.652 41 G HN 0.600 nan 8.290 nan 0.000 0.531 42 I N 0.918 121.510 120.570 0.038 0.000 2.555 42 I HA 0.198 4.368 4.170 0.000 0.000 0.275 42 I C -1.258 174.872 176.117 0.022 0.000 1.082 42 I CA -2.190 59.147 61.300 0.060 0.000 1.167 42 I CB 1.646 39.699 38.000 0.088 0.000 1.312 42 I HN -0.180 nan 8.210 nan 0.000 0.493 43 P HA -0.260 nan 4.420 nan 0.000 0.218 43 P C 1.489 178.794 177.300 0.009 0.000 1.154 43 P CA 1.766 64.878 63.100 0.021 0.000 0.872 43 P CB 0.154 31.881 31.700 0.044 0.000 0.790 44 F N -0.735 119.130 119.950 -0.142 0.000 2.335 44 F HA -0.019 4.508 4.527 0.001 0.000 0.296 44 F C 2.009 177.591 175.800 -0.362 0.000 1.091 44 F CA 0.499 58.376 58.000 -0.206 0.000 1.399 44 F CB -0.567 38.290 39.000 -0.238 0.000 1.067 44 F HN -0.253 nan 8.300 nan 0.000 0.520 45 L N 0.564 121.588 121.223 -0.331 0.000 2.093 45 L HA -0.156 4.185 4.340 0.000 0.000 0.208 45 L C 1.804 178.438 176.870 -0.394 0.000 1.085 45 L CA 1.846 56.406 54.840 -0.467 0.000 0.755 45 L CB -1.080 40.797 42.059 -0.303 0.000 0.904 45 L HN 0.006 nan 8.230 nan 0.000 0.435 46 D N -1.292 118.967 120.400 -0.235 0.000 2.104 46 D HA -0.257 4.383 4.640 0.000 0.000 0.194 46 D C 2.066 178.241 176.300 -0.208 0.000 0.994 46 D CA 1.682 55.576 54.000 -0.177 0.000 0.830 46 D CB -0.273 40.471 40.800 -0.094 0.000 0.959 46 D HN 0.533 nan 8.370 nan 0.000 0.452 47 H N -0.130 118.731 119.070 -0.348 0.000 2.422 47 H HA -0.065 4.491 4.556 0.000 0.000 0.298 47 H C 1.850 176.892 175.328 -0.477 0.000 1.098 47 H CA 1.408 57.231 56.048 -0.375 0.000 1.315 47 H CB 0.030 29.526 29.762 -0.443 0.000 1.382 47 H HN -0.021 nan 8.280 nan 0.000 0.523 48 M N -0.506 118.656 119.600 -0.729 0.000 2.236 48 M HA -0.041 4.439 4.480 0.000 0.000 0.266 48 M C 2.320 178.174 176.300 -0.743 0.000 1.070 48 M CA 0.910 55.621 55.300 -0.981 0.000 1.137 48 M CB -0.680 30.959 32.600 -1.601 0.000 1.378 48 M HN 0.334 nan 8.290 nan 0.000 0.426 49 L N -0.133 120.767 121.223 -0.538 0.000 2.201 49 L HA -0.195 4.146 4.340 0.000 0.000 0.212 49 L C 1.729 178.521 176.870 -0.130 0.000 1.105 49 L CA 0.719 55.406 54.840 -0.254 0.000 0.775 49 L CB -0.669 41.288 42.059 -0.169 0.000 0.913 49 L HN 0.234 nan 8.230 nan 0.000 0.440 50 D N -0.556 119.742 120.400 -0.170 0.000 2.224 50 D HA -0.136 4.504 4.640 0.000 0.000 0.205 50 D C 2.344 178.610 176.300 -0.056 0.000 0.965 50 D CA 0.745 54.691 54.000 -0.091 0.000 0.852 50 D CB 0.038 40.782 40.800 -0.092 0.000 0.947 50 D HN 0.272 nan 8.370 nan 0.000 0.494 51 Q N 0.102 119.823 119.800 -0.133 0.000 2.123 51 Q HA -0.062 4.279 4.340 0.000 0.000 0.199 51 Q C 2.279 178.373 176.000 0.157 0.000 0.966 51 Q CA 0.314 56.119 55.803 0.003 0.000 0.845 51 Q CB -0.378 28.256 28.738 -0.173 0.000 0.907 51 Q HN 0.278 nan 8.270 nan 0.000 0.439 52 L N 0.867 122.166 121.223 0.126 0.000 2.042 52 L HA -0.111 4.229 4.340 0.000 0.000 0.210 52 L C 2.092 179.166 176.870 0.340 0.000 1.076 52 L CA 2.116 57.123 54.840 0.279 0.000 0.749 52 L CB -0.781 41.434 42.059 0.261 0.000 0.893 52 L HN 0.114 nan 8.230 nan 0.000 0.432 53 A N -1.782 121.173 122.820 0.226 0.000 1.872 53 A HA -0.170 4.150 4.320 0.000 0.000 0.214 53 A C 2.501 180.162 177.584 0.128 0.000 1.187 53 A CA 1.671 53.835 52.037 0.213 0.000 0.614 53 A CB -1.118 17.955 19.000 0.122 0.000 0.826 53 A HN 0.492 nan 8.150 nan 0.000 0.442 54 S N -1.518 114.242 115.700 0.099 0.000 2.399 54 S HA -0.164 4.306 4.470 0.000 0.000 0.231 54 S C 1.814 176.353 174.600 -0.101 0.000 1.022 54 S CA 1.353 59.549 58.200 -0.007 0.000 0.983 54 S CB -0.470 62.729 63.200 -0.002 0.000 0.803 54 S HN 0.724 nan 8.310 nan 0.000 0.480 55 H N -1.489 117.587 119.070 0.010 0.000 2.582 55 H HA 0.253 4.809 4.556 0.001 0.000 0.269 55 H C 1.711 176.997 175.328 -0.069 0.000 0.962 55 H CA 0.792 56.833 56.048 -0.012 0.000 1.230 55 H CB 0.207 29.992 29.762 0.039 0.000 1.445 55 H HN 0.491 nan 8.280 nan 0.000 0.528 56 G N 0.389 109.208 108.800 0.030 0.000 3.575 56 G HA2 0.240 4.200 3.960 0.000 0.000 0.273 56 G HA3 0.240 4.200 3.960 0.000 0.000 0.273 56 G C 0.561 174.973 174.900 -0.814 0.000 1.053 56 G CA -0.364 44.529 45.100 -0.345 0.000 0.803 56 G HN 0.244 nan 8.290 nan 0.000 0.528 57 L N 0.105 121.106 121.223 -0.371 0.000 3.936 57 L HA -0.217 4.123 4.340 0.000 0.000 0.453 57 L C -0.241 176.411 176.870 -0.363 0.000 1.158 57 L CA 0.065 54.726 54.840 -0.298 0.000 0.831 57 L CB -1.848 40.057 42.059 -0.257 0.000 1.746 57 L HN 0.200 nan 8.230 nan 0.000 0.912 58 F N -0.708 119.242 119.950 -0.000 0.000 2.371 58 F HA 0.379 4.906 4.527 0.000 0.000 0.329 58 F C 1.083 176.892 175.800 0.016 0.000 1.107 58 F CA -0.708 57.297 58.000 0.009 0.000 1.137 58 F CB 0.464 39.477 39.000 0.021 0.000 1.214 58 F HN -0.076 nan 8.300 nan 0.000 0.536 59 D N 1.264 121.784 120.400 0.201 0.000 2.198 59 D HA 0.470 5.110 4.640 0.000 0.000 0.245 59 D C -0.814 175.576 176.300 0.150 0.000 1.079 59 D CA -0.107 53.974 54.000 0.135 0.000 0.854 59 D CB 1.986 42.838 40.800 0.087 0.000 1.148 59 D HN 0.095 nan 8.370 nan 0.000 0.456 60 V N 3.115 123.107 119.914 0.131 0.000 2.482 60 V HA 0.164 4.285 4.120 0.000 0.000 0.295 60 V C -0.528 175.639 176.094 0.122 0.000 1.026 60 V CA -0.736 61.632 62.300 0.113 0.000 0.856 60 V CB 1.765 33.642 31.823 0.089 0.000 1.001 60 V HN 0.565 nan 8.190 nan 0.000 0.424 61 H N 5.030 124.116 119.070 0.028 0.000 2.792 61 H HA 0.653 5.209 4.556 0.001 0.000 0.298 61 H C -1.694 173.643 175.328 0.014 0.000 1.042 61 H CA -0.252 55.806 56.048 0.018 0.000 1.300 61 H CB 1.737 31.509 29.762 0.016 0.000 1.431 61 H HN 0.438 nan 8.280 nan 0.000 0.496 62 V N 5.427 125.137 119.914 -0.340 0.000 2.628 62 V HA 0.481 4.602 4.120 0.000 0.000 0.306 62 V C -0.019 175.875 176.094 -0.332 0.000 1.045 62 V CA -0.859 61.294 62.300 -0.246 0.000 0.905 62 V CB 2.019 33.781 31.823 -0.102 0.000 0.997 62 V HN 0.687 nan 8.190 nan 0.000 0.436 63 R N 2.362 122.739 120.500 -0.206 0.000 2.605 63 R HA 0.722 5.062 4.340 0.000 0.000 0.291 63 R C -1.078 175.192 176.300 -0.051 0.000 1.226 63 R CA 0.158 56.175 56.100 -0.137 0.000 0.981 63 R CB 1.528 31.755 30.300 -0.120 0.000 1.215 63 R HN 1.043 nan 8.270 nan 0.000 0.428 64 A N 1.733 124.534 122.820 -0.032 0.000 2.515 64 A HA 0.850 5.170 4.320 0.000 0.000 0.296 64 A C -1.173 176.415 177.584 0.008 0.000 1.094 64 A CA -0.676 51.358 52.037 -0.006 0.000 0.718 64 A CB 2.356 21.355 19.000 -0.001 0.000 1.307 64 A HN 0.468 nan 8.150 nan 0.000 0.408 65 T N 0.490 115.056 114.554 0.020 0.000 3.170 65 T HA 0.648 4.998 4.350 0.000 0.000 0.315 65 T C -0.010 174.717 174.700 0.046 0.000 0.967 65 T CA 0.181 62.298 62.100 0.029 0.000 1.024 65 T CB 1.304 70.185 68.868 0.022 0.000 1.018 65 T HN 1.491 nan 8.240 nan 0.000 0.449 66 G N 1.117 109.957 108.800 0.068 0.000 2.975 66 G HA2 0.502 4.463 3.960 0.000 0.000 0.291 66 G HA3 0.502 4.463 3.960 0.000 0.000 0.291 66 G C -0.374 174.620 174.900 0.155 0.000 1.334 66 G CA -0.760 44.400 45.100 0.100 0.000 0.843 66 G HN 0.526 nan 8.290 nan 0.000 0.548 67 D N 0.036 120.550 120.400 0.190 0.000 2.417 67 D HA 0.003 4.644 4.640 0.000 0.000 0.240 67 D C 2.367 178.749 176.300 0.138 0.000 1.062 67 D CA 0.273 54.400 54.000 0.211 0.000 0.959 67 D CB 0.129 41.021 40.800 0.153 0.000 0.877 67 D HN 0.149 nan 8.370 nan 0.000 0.528 68 V N 1.582 121.588 119.914 0.154 0.000 2.495 68 V HA -0.383 3.737 4.120 0.000 0.000 0.260 68 V C 2.464 178.617 176.094 0.098 0.000 1.097 68 V CA 2.127 64.487 62.300 0.099 0.000 1.105 68 V CB -1.106 30.775 31.823 0.097 0.000 0.678 68 V HN 0.645 nan 8.190 nan 0.000 0.469 69 H N -0.059 119.018 119.070 0.013 0.000 2.387 69 H HA -0.109 4.448 4.556 0.001 0.000 0.299 69 H C 2.143 177.467 175.328 -0.006 0.000 1.090 69 H CA 2.097 58.148 56.048 0.006 0.000 1.332 69 H CB -0.599 29.168 29.762 0.010 0.000 1.386 69 H HN 0.444 nan 8.280 nan 0.000 0.516 70 I N 0.207 120.452 120.570 -0.541 0.000 2.094 70 I HA -0.114 4.056 4.170 0.000 0.000 0.234 70 I C 0.997 176.990 176.117 -0.208 0.000 1.063 70 I CA 1.584 62.656 61.300 -0.380 0.000 1.328 70 I CB -0.061 37.697 38.000 -0.402 0.000 1.058 70 I HN 0.238 nan 8.210 nan 0.000 0.400 71 D N -1.497 118.789 120.400 -0.190 0.000 2.759 71 D HA 0.129 4.769 4.640 0.000 0.000 0.321 71 D C -0.790 175.460 176.300 -0.083 0.000 1.267 71 D CA -0.396 53.520 54.000 -0.141 0.000 0.933 71 D CB 1.466 42.143 40.800 -0.206 0.000 1.431 71 D HN -0.141 nan 8.370 nan 0.000 0.504 72 D N -1.024 119.346 120.400 -0.050 0.000 2.379 72 D HA 0.025 4.666 4.640 0.000 0.000 0.208 72 D C 1.304 177.597 176.300 -0.012 0.000 1.065 72 D CA 0.306 54.304 54.000 -0.003 0.000 0.848 72 D CB 0.075 40.894 40.800 0.033 0.000 0.949 72 D HN 0.412 nan 8.370 nan 0.000 0.509 73 H N 0.147 119.123 119.070 -0.157 0.000 2.319 73 H HA -0.096 4.460 4.556 0.000 0.000 0.299 73 H C 1.710 176.984 175.328 -0.089 0.000 1.092 73 H CA 2.042 57.995 56.048 -0.160 0.000 1.302 73 H CB 0.159 29.798 29.762 -0.204 0.000 1.373 73 H HN 0.306 nan 8.280 nan 0.000 0.497 74 H N -1.828 117.288 119.070 0.076 0.000 2.357 74 H HA -0.077 4.479 4.556 0.001 0.000 0.301 74 H C 2.081 177.386 175.328 -0.038 0.000 1.082 74 H CA 1.254 57.318 56.048 0.027 0.000 1.342 74 H CB 0.225 30.012 29.762 0.042 0.000 1.389 74 H HN 0.332 nan 8.280 nan 0.000 0.511 75 T N 0.392 115.014 114.554 0.114 0.000 2.737 75 T HA -0.185 4.165 4.350 0.000 0.000 0.265 75 T C 1.851 176.568 174.700 0.029 0.000 1.038 75 T CA 1.022 63.161 62.100 0.064 0.000 1.144 75 T CB -0.378 68.534 68.868 0.073 0.000 0.866 75 T HN 0.448 nan 8.240 nan 0.000 0.434 76 N N 0.986 119.700 118.700 0.023 0.000 2.096 76 N HA -0.249 4.491 4.740 0.000 0.000 0.195 76 N C 1.967 177.442 175.510 -0.058 0.000 1.017 76 N CA 1.976 55.053 53.050 0.043 0.000 0.870 76 N CB -0.075 38.417 38.487 0.010 0.000 1.024 76 N HN 0.612 nan 8.380 nan 0.000 0.434 77 E N -0.079 119.995 120.200 -0.211 0.000 2.051 77 E HA -0.115 4.236 4.350 0.000 0.000 0.189 77 E C 1.160 177.661 176.600 -0.165 0.000 0.979 77 E CA 1.041 57.261 56.400 -0.301 0.000 0.803 77 E CB 0.029 29.473 29.700 -0.427 0.000 0.761 77 E HN 0.293 nan 8.360 nan 0.000 0.451 78 D N 0.271 120.615 120.400 -0.093 0.000 2.277 78 D HA -0.048 4.593 4.640 0.000 0.000 0.208 78 D C 1.971 178.230 176.300 -0.068 0.000 0.962 78 D CA 0.553 54.513 54.000 -0.067 0.000 0.865 78 D CB 0.142 40.921 40.800 -0.035 0.000 0.939 78 D HN 0.324 nan 8.370 nan 0.000 0.510 79 I N 1.227 121.762 120.570 -0.058 0.000 2.286 79 I HA -0.198 3.972 4.170 0.000 0.000 0.245 79 I C 2.527 178.561 176.117 -0.139 0.000 1.104 79 I CA 0.777 62.047 61.300 -0.049 0.000 1.397 79 I CB -0.074 37.938 38.000 0.021 0.000 1.072 79 I HN -0.102 nan 8.210 nan 0.000 0.417 80 A N 0.685 123.350 122.820 -0.257 0.000 1.902 80 A HA -0.147 4.174 4.320 0.000 0.000 0.217 80 A C 2.275 179.639 177.584 -0.367 0.000 1.181 80 A CA 1.388 53.076 52.037 -0.582 0.000 0.623 80 A CB -0.806 17.738 19.000 -0.760 0.000 0.818 80 A HN 0.377 nan 8.150 nan 0.000 0.443 81 L N -0.985 120.106 121.223 -0.221 0.000 2.156 81 L HA -0.132 4.208 4.340 0.000 0.000 0.208 81 L C 3.032 179.835 176.870 -0.112 0.000 1.095 81 L CA 0.830 55.584 54.840 -0.143 0.000 0.770 81 L CB -0.394 41.610 42.059 -0.093 0.000 0.914 81 L HN 0.447 nan 8.230 nan 0.000 0.439 82 A N 0.303 123.061 122.820 -0.104 0.000 1.898 82 A HA -0.145 4.175 4.320 0.000 0.000 0.216 82 A C 2.166 179.708 177.584 -0.069 0.000 1.181 82 A CA 1.280 53.277 52.037 -0.067 0.000 0.620 82 A CB -0.579 18.393 19.000 -0.048 0.000 0.819 82 A HN 0.323 nan 8.150 nan 0.000 0.442 83 I N -0.111 120.400 120.570 -0.099 0.000 2.361 83 I HA -0.204 3.967 4.170 0.000 0.000 0.251 83 I C 2.559 178.630 176.117 -0.076 0.000 1.133 83 I CA 1.112 62.363 61.300 -0.081 0.000 1.413 83 I CB -0.358 37.582 38.000 -0.100 0.000 1.073 83 I HN 0.401 nan 8.210 nan 0.000 0.424 84 G N -0.271 108.469 108.800 -0.100 0.000 2.403 84 G HA2 -0.156 3.805 3.960 0.000 0.000 0.216 84 G HA3 -0.156 3.805 3.960 0.000 0.000 0.216 84 G C 1.658 176.530 174.900 -0.046 0.000 1.154 84 G CA 1.027 46.085 45.100 -0.070 0.000 0.784 84 G HN 0.263 nan 8.290 nan 0.000 0.538 85 T N 1.604 116.130 114.554 -0.047 0.000 2.857 85 T HA 0.088 4.438 4.350 0.000 0.000 0.266 85 T C 2.799 177.485 174.700 -0.023 0.000 1.048 85 T CA 1.228 63.309 62.100 -0.031 0.000 1.139 85 T CB -0.241 68.609 68.868 -0.030 0.000 0.874 85 T HN 0.333 nan 8.240 nan 0.000 0.455 86 A N 1.074 123.880 122.820 -0.024 0.000 1.972 86 A HA 0.011 4.331 4.320 0.000 0.000 0.219 86 A C 2.176 179.751 177.584 -0.016 0.000 1.169 86 A CA 1.067 53.096 52.037 -0.013 0.000 0.635 86 A CB -0.673 18.321 19.000 -0.009 0.000 0.810 86 A HN 0.388 nan 8.150 nan 0.000 0.446 87 L N -1.145 120.062 121.223 -0.027 0.000 2.156 87 L HA -0.010 4.330 4.340 0.000 0.000 0.208 87 L C 2.193 179.051 176.870 -0.019 0.000 1.095 87 L CA 1.432 56.253 54.840 -0.031 0.000 0.770 87 L CB -0.433 41.602 42.059 -0.040 0.000 0.914 87 L HN 0.396 nan 8.230 nan 0.000 0.439 88 L N -0.665 120.548 121.223 -0.017 0.000 2.023 88 L HA -0.153 4.187 4.340 0.000 0.000 0.205 88 L C 2.437 179.303 176.870 -0.008 0.000 1.073 88 L CA 1.712 56.545 54.840 -0.013 0.000 0.745 88 L CB -0.567 41.484 42.059 -0.014 0.000 0.900 88 L HN 0.125 nan 8.230 nan 0.000 0.435 89 K N -0.545 119.852 120.400 -0.006 0.000 2.113 89 K HA -0.163 4.158 4.320 0.000 0.000 0.208 89 K C 2.001 178.602 176.600 0.002 0.000 1.047 89 K CA 1.384 57.670 56.287 -0.002 0.000 0.928 89 K CB -0.342 32.157 32.500 -0.001 0.000 0.716 89 K HN 0.509 nan 8.250 nan 0.000 0.446 90 A N 0.709 123.531 122.820 0.003 0.000 1.968 90 A HA -0.046 4.275 4.320 0.000 0.000 0.217 90 A C 1.915 179.507 177.584 0.014 0.000 1.169 90 A CA 0.947 52.991 52.037 0.012 0.000 0.638 90 A CB -0.303 18.707 19.000 0.017 0.000 0.812 90 A HN 0.165 nan 8.150 nan 0.000 0.446 91 L N -1.095 120.133 121.223 0.007 0.000 2.478 91 L HA 0.147 4.487 4.340 0.000 0.000 0.223 91 L C 1.862 178.735 176.870 0.006 0.000 1.140 91 L CA 0.352 55.197 54.840 0.008 0.000 0.842 91 L CB -0.853 41.205 42.059 -0.000 0.000 0.953 91 L HN 0.618 nan 8.230 nan 0.000 0.452 92 G N 0.745 109.547 108.800 0.004 0.000 2.596 92 G HA2 -0.490 3.470 3.960 0.000 0.000 0.295 92 G HA3 -0.490 3.470 3.960 0.000 0.000 0.295 92 G C 0.704 175.605 174.900 0.002 0.000 1.240 92 G CA 0.627 45.729 45.100 0.004 0.000 0.985 92 G HN 0.339 nan 8.290 nan 0.000 0.555 93 E N 0.726 120.927 120.200 0.003 0.000 2.494 93 E HA 0.329 4.680 4.350 0.000 0.000 0.193 93 E C 1.264 177.865 176.600 0.002 0.000 1.074 93 E CA 1.228 57.629 56.400 0.002 0.000 0.867 93 E CB -0.472 29.230 29.700 0.003 0.000 0.924 93 E HN 1.172 nan 8.360 nan 0.000 0.502 94 R N -1.971 118.530 120.500 0.002 0.000 3.418 94 R HA -0.114 4.226 4.340 0.000 0.000 0.274 94 R C 0.382 176.686 176.300 0.007 0.000 1.108 94 R CA 0.748 56.849 56.100 0.002 0.000 0.741 94 R CB -2.889 27.407 30.300 -0.006 0.000 1.223 94 R HN 0.577 nan 8.270 nan 0.000 0.434 95 K N 0.987 121.392 120.400 0.009 0.000 2.315 95 K HA 0.415 4.735 4.320 0.000 0.000 0.291 95 K C 1.310 177.919 176.600 0.015 0.000 1.074 95 K CA 0.571 56.865 56.287 0.012 0.000 0.936 95 K CB 0.265 32.771 32.500 0.010 0.000 1.049 95 K HN 0.750 nan 8.250 nan 0.000 0.471 96 G N 1.914 110.726 108.800 0.019 0.000 2.166 96 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 96 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 96 G C 0.415 175.331 174.900 0.028 0.000 0.986 96 G CA 0.475 45.590 45.100 0.024 0.000 0.683 96 G HN 1.607 nan 8.290 nan 0.000 0.527 97 I N -3.037 117.549 120.570 0.026 0.000 2.779 97 I HA 0.366 4.536 4.170 0.000 0.000 0.285 97 I C 1.446 177.592 176.117 0.048 0.000 1.134 97 I CA -0.569 60.749 61.300 0.031 0.000 1.398 97 I CB 0.358 38.371 38.000 0.022 0.000 1.404 97 I HN -0.130 nan 8.210 nan 0.000 0.587 98 N N 2.390 121.126 118.700 0.059 0.000 2.061 98 N HA -0.229 4.511 4.740 0.000 0.000 0.193 98 N C 1.420 177.012 175.510 0.136 0.000 1.030 98 N CA 1.944 55.052 53.050 0.098 0.000 0.856 98 N CB -0.429 38.116 38.487 0.097 0.000 1.023 98 N HN 0.839 nan 8.380 nan 0.000 0.424 99 R N -3.039 117.503 120.500 0.070 0.000 3.011 99 R HA -0.177 4.164 4.340 0.000 0.000 0.314 99 R C -0.738 175.471 176.300 -0.151 0.000 0.573 99 R CA 0.820 56.896 56.100 -0.041 0.000 1.550 99 R CB -1.401 28.862 30.300 -0.062 0.000 1.554 99 R HN 0.162 nan 8.270 nan 0.000 0.423 100 F N -0.023 119.951 119.950 0.040 0.000 2.432 100 F HA 0.669 5.196 4.527 0.000 0.000 0.329 100 F C 0.901 176.733 175.800 0.052 0.000 1.076 100 F CA 0.454 58.484 58.000 0.050 0.000 1.018 100 F CB 2.134 41.166 39.000 0.053 0.000 1.201 100 F HN 0.153 nan 8.300 nan 0.000 0.489 101 G N 0.954 109.911 108.800 0.262 0.000 2.766 101 G HA2 0.465 4.425 3.960 0.000 0.000 0.297 101 G HA3 0.465 4.425 3.960 0.000 0.000 0.297 101 G C -2.565 172.454 174.900 0.198 0.000 1.431 101 G CA -0.599 44.612 45.100 0.185 0.000 1.042 101 G HN 0.586 nan 8.290 nan 0.000 0.542 102 D N 0.384 120.916 120.400 0.220 0.000 2.616 102 D HA 0.591 5.232 4.640 0.000 0.000 0.238 102 D C -1.871 174.636 176.300 0.344 0.000 1.354 102 D CA -0.342 53.806 54.000 0.246 0.000 0.970 102 D CB 1.176 42.118 40.800 0.237 0.000 1.369 102 D HN 0.196 nan 8.370 nan 0.000 0.585 103 F N 2.126 122.156 119.950 0.133 0.000 2.569 103 F HA 0.545 5.072 4.527 0.001 0.000 0.312 103 F C -0.776 175.128 175.800 0.173 0.000 1.109 103 F CA -0.419 57.661 58.000 0.133 0.000 0.919 103 F CB 2.526 41.581 39.000 0.092 0.000 1.211 103 F HN 0.144 nan 8.300 nan 0.000 0.446 104 T N 4.868 119.154 114.554 -0.446 0.000 2.770 104 T HA 0.741 5.091 4.350 0.000 0.000 0.297 104 T C -0.507 173.957 174.700 -0.393 0.000 0.997 104 T CA -0.437 61.516 62.100 -0.246 0.000 0.949 104 T CB 0.800 69.547 68.868 -0.202 0.000 0.941 104 T HN 0.709 nan 8.240 nan 0.000 0.457 105 A N 5.707 128.491 122.820 -0.059 0.000 2.330 105 A HA 0.909 5.229 4.320 0.000 0.000 0.327 105 A C -2.728 174.869 177.584 0.022 0.000 1.155 105 A CA -1.927 50.142 52.037 0.052 0.000 0.803 105 A CB 1.163 20.303 19.000 0.234 0.000 1.208 105 A HN 0.503 nan 8.150 nan 0.000 0.477 106 P HA 0.574 nan 4.420 nan 0.000 0.289 106 P C -1.374 175.923 177.300 -0.005 0.000 1.293 106 P CA -0.664 62.438 63.100 0.003 0.000 0.897 106 P CB 1.799 33.493 31.700 -0.009 0.000 1.166 107 L N 2.612 123.814 121.223 -0.034 0.000 2.442 107 L HA 0.420 4.760 4.340 0.000 0.000 0.261 107 L C -0.044 176.714 176.870 -0.188 0.000 1.000 107 L CA 0.479 55.249 54.840 -0.117 0.000 0.882 107 L CB -0.655 41.322 42.059 -0.136 0.000 1.207 107 L HN 0.388 nan 8.230 nan 0.000 0.443 108 D N 1.423 121.741 120.400 -0.137 0.000 4.100 108 D HA -0.304 4.337 4.640 0.000 0.000 0.138 108 D C 1.088 177.387 176.300 -0.002 0.000 0.819 108 D CA 1.809 55.762 54.000 -0.078 0.000 1.117 108 D CB -0.361 40.362 40.800 -0.128 0.000 0.537 108 D HN 0.698 nan 8.370 nan 0.000 0.539 109 E N 2.296 122.533 120.200 0.062 0.000 2.358 109 E HA 0.176 4.526 4.350 0.000 0.000 0.195 109 E C 0.704 177.343 176.600 0.065 0.000 1.010 109 E CA 1.037 57.481 56.400 0.073 0.000 0.856 109 E CB -0.187 29.574 29.700 0.101 0.000 0.795 109 E HN 0.497 nan 8.360 nan 0.000 0.504 110 A N 1.250 124.117 122.820 0.078 0.000 2.351 110 A HA 0.499 4.819 4.320 0.000 0.000 0.257 110 A C -0.464 177.136 177.584 0.027 0.000 1.087 110 A CA -0.429 51.646 52.037 0.064 0.000 0.798 110 A CB 0.398 19.457 19.000 0.098 0.000 1.033 110 A HN 0.273 nan 8.150 nan 0.000 0.488 111 L N 3.142 124.376 121.223 0.019 0.000 2.661 111 L HA 0.492 4.832 4.340 0.000 0.000 0.263 111 L C -1.586 175.288 176.870 0.006 0.000 0.956 111 L CA -0.124 54.718 54.840 0.003 0.000 0.918 111 L CB 1.406 43.459 42.059 -0.010 0.000 1.280 111 L HN 0.554 nan 8.230 nan 0.000 0.416 112 I N 3.876 124.454 120.570 0.014 0.000 2.530 112 I HA 0.416 4.586 4.170 0.000 0.000 0.297 112 I C -0.472 175.685 176.117 0.067 0.000 1.011 112 I CA -0.491 60.820 61.300 0.018 0.000 1.107 112 I CB 1.748 39.745 38.000 -0.005 0.000 1.285 112 I HN 0.690 nan 8.210 nan 0.000 0.436 113 H N 5.450 124.494 119.070 -0.043 0.000 2.539 113 H HA 0.624 5.180 4.556 0.000 0.000 0.332 113 H C -1.856 173.476 175.328 0.007 0.000 1.031 113 H CA -0.536 55.498 56.048 -0.025 0.000 1.206 113 H CB 2.037 31.778 29.762 -0.034 0.000 1.446 113 H HN 0.336 nan 8.280 nan 0.000 0.496 114 V N 4.690 124.436 119.914 -0.281 0.000 2.407 114 V HA 0.187 4.307 4.120 0.000 0.000 0.291 114 V C 0.018 175.961 176.094 -0.251 0.000 1.018 114 V CA -0.568 61.589 62.300 -0.239 0.000 0.842 114 V CB 1.361 33.193 31.823 0.014 0.000 0.996 114 V HN 0.756 nan 8.190 nan 0.000 0.426 115 S N 5.571 121.122 115.700 -0.250 0.000 2.501 115 S HA 0.936 5.407 4.470 0.000 0.000 0.301 115 S C -0.820 173.852 174.600 0.118 0.000 1.096 115 S CA -0.486 57.720 58.200 0.011 0.000 1.063 115 S CB 1.331 64.577 63.200 0.076 0.000 1.042 115 S HN 0.785 nan 8.310 nan 0.000 0.494 116 L N 1.499 122.816 121.223 0.156 0.000 2.510 116 L HA 0.981 5.321 4.340 0.000 0.000 0.252 116 L C -1.688 175.231 176.870 0.081 0.000 1.091 116 L CA -0.714 54.198 54.840 0.120 0.000 0.888 116 L CB 1.732 43.850 42.059 0.098 0.000 1.507 116 L HN 0.576 nan 8.230 nan 0.000 0.407 117 D N 0.183 120.544 120.400 -0.065 0.000 2.688 117 D HA 0.298 4.938 4.640 0.000 0.000 0.210 117 D C -1.547 174.599 176.300 -0.257 0.000 1.333 117 D CA -0.161 53.621 54.000 -0.365 0.000 0.920 117 D CB 1.138 41.641 40.800 -0.496 0.000 1.554 117 D HN 0.800 nan 8.370 nan 0.000 0.579 118 L N 3.673 124.743 121.223 -0.255 0.000 2.395 118 L HA 0.193 4.533 4.340 0.000 0.000 0.268 118 L C 1.604 178.381 176.870 -0.154 0.000 1.223 118 L CA -0.083 54.671 54.840 -0.144 0.000 1.093 118 L CB 0.040 42.040 42.059 -0.098 0.000 1.349 118 L HN 0.453 nan 8.230 nan 0.000 0.427 119 S N -0.302 115.322 115.700 -0.127 0.000 2.427 119 S HA 0.170 4.640 4.470 0.000 0.000 0.224 119 S C 1.524 176.094 174.600 -0.050 0.000 1.047 119 S CA 0.468 58.606 58.200 -0.104 0.000 0.953 119 S CB 0.546 63.701 63.200 -0.075 0.000 0.824 119 S HN 0.722 nan 8.310 nan 0.000 0.502 120 G N 1.266 110.046 108.800 -0.033 0.000 2.218 120 G HA2 -0.181 3.780 3.960 0.000 0.000 0.216 120 G HA3 -0.181 3.780 3.960 0.000 0.000 0.216 120 G C 0.046 174.944 174.900 -0.002 0.000 0.994 120 G CA -0.313 44.778 45.100 -0.015 0.000 0.637 120 G HN 0.579 nan 8.290 nan 0.000 0.505 121 R N 1.690 122.192 120.500 0.003 0.000 2.337 121 R HA 0.480 4.820 4.340 0.000 0.000 0.319 121 R C -2.748 173.577 176.300 0.041 0.000 0.954 121 R CA -1.800 54.312 56.100 0.021 0.000 0.840 121 R CB 2.267 32.581 30.300 0.023 0.000 1.164 121 R HN 0.156 nan 8.270 nan 0.000 0.472 122 P HA 0.016 nan 4.420 nan 0.000 0.276 122 P C -1.424 175.947 177.300 0.119 0.000 1.235 122 P CA -0.037 63.094 63.100 0.052 0.000 0.772 122 P CB 0.654 32.367 31.700 0.021 0.000 0.871 123 Y N 3.637 123.907 120.300 -0.050 0.000 2.390 123 Y HA 0.449 4.999 4.550 -0.000 0.000 0.324 123 Y C -1.976 173.858 175.900 -0.110 0.000 1.151 123 Y CA -1.169 56.892 58.100 -0.064 0.000 1.053 123 Y CB 1.608 40.032 38.460 -0.059 0.000 1.277 123 Y HN 0.228 nan 8.280 nan 0.000 0.432 124 L N 6.400 127.209 121.223 -0.690 0.000 2.324 124 L HA 0.762 5.103 4.340 0.000 0.000 0.274 124 L C -0.171 176.332 176.870 -0.611 0.000 1.012 124 L CA -0.148 54.403 54.840 -0.482 0.000 0.859 124 L CB 1.040 42.955 42.059 -0.238 0.000 1.224 124 L HN 0.827 nan 8.230 nan 0.000 0.429 125 G N 3.816 112.428 108.800 -0.314 0.000 2.365 125 G HA2 0.245 4.205 3.960 0.000 0.000 0.293 125 G HA3 0.245 4.205 3.960 0.000 0.000 0.293 125 G C -1.504 173.458 174.900 0.104 0.000 1.128 125 G CA -0.092 45.063 45.100 0.092 0.000 0.971 125 G HN 0.588 nan 8.290 nan 0.000 0.422 126 Y N 2.667 122.933 120.300 -0.057 0.000 2.338 126 Y HA 0.407 4.957 4.550 0.000 0.000 0.328 126 Y C -0.522 175.363 175.900 -0.026 0.000 0.965 126 Y CA -1.256 56.802 58.100 -0.070 0.000 1.208 126 Y CB 1.526 39.933 38.460 -0.089 0.000 1.132 126 Y HN 0.553 nan 8.280 nan 0.000 0.469 127 N N 6.213 124.766 118.700 -0.246 0.000 2.762 127 N HA 0.409 5.149 4.740 0.000 0.000 0.252 127 N C -1.956 173.386 175.510 -0.280 0.000 1.269 127 N CA -0.366 52.589 53.050 -0.159 0.000 0.799 127 N CB 1.342 39.794 38.487 -0.058 0.000 1.173 127 N HN 0.464 nan 8.380 nan 0.000 0.516 128 L N 0.954 121.966 121.223 -0.353 0.000 2.595 128 L HA 0.440 4.780 4.340 0.000 0.000 0.259 128 L C -0.577 176.220 176.870 -0.122 0.000 1.033 128 L CA -0.144 54.477 54.840 -0.366 0.000 0.901 128 L CB 0.991 42.549 42.059 -0.835 0.000 1.151 128 L HN 0.411 nan 8.230 nan 0.000 0.453 129 E N 5.111 125.282 120.200 -0.049 0.000 2.105 129 E HA 0.534 4.884 4.350 0.000 0.000 0.285 129 E C -0.580 176.034 176.600 0.024 0.000 1.055 129 E CA -0.159 56.247 56.400 0.009 0.000 0.843 129 E CB 0.756 30.461 29.700 0.008 0.000 1.067 129 E HN 0.567 nan 8.360 nan 0.000 0.398 130 I N 4.688 125.289 120.570 0.051 0.000 2.307 130 I HA 0.263 4.433 4.170 0.000 0.000 0.289 130 I C -1.215 174.926 176.117 0.041 0.000 1.021 130 I CA -1.937 59.397 61.300 0.056 0.000 1.224 130 I CB 2.246 40.298 38.000 0.086 0.000 1.376 130 I HN 0.488 nan 8.210 nan 0.000 0.470 131 P HA -0.027 nan 4.420 nan 0.000 0.233 131 P C 0.343 177.651 177.300 0.013 0.000 1.167 131 P CA 0.727 63.839 63.100 0.020 0.000 0.770 131 P CB -0.145 31.566 31.700 0.017 0.000 0.837 132 T N -3.800 110.761 114.554 0.012 0.000 2.885 132 T HA 0.315 4.666 4.350 0.000 0.000 0.285 132 T C 0.789 175.484 174.700 -0.007 0.000 1.019 132 T CA -0.723 61.377 62.100 -0.001 0.000 1.010 132 T CB 1.973 70.837 68.868 -0.006 0.000 1.022 132 T HN -0.089 nan 8.240 nan 0.000 0.466 133 Q N 0.359 120.149 119.800 -0.018 0.000 2.451 133 Q HA 0.212 4.552 4.340 0.000 0.000 0.206 133 Q C 0.263 176.232 176.000 -0.052 0.000 0.947 133 Q CA 0.440 56.225 55.803 -0.029 0.000 0.937 133 Q CB 0.325 29.046 28.738 -0.028 0.000 1.025 133 Q HN 0.497 nan 8.270 nan 0.000 0.511 134 R N 0.107 120.576 120.500 -0.052 0.000 2.522 134 R HA 0.238 4.579 4.340 0.000 0.000 0.273 134 R C -1.651 174.599 176.300 -0.084 0.000 1.133 134 R CA -0.312 55.744 56.100 -0.072 0.000 0.969 134 R CB 2.073 32.339 30.300 -0.056 0.000 1.235 134 R HN -0.075 nan 8.270 nan 0.000 0.433 135 V N 1.904 121.729 119.914 -0.148 0.000 2.334 135 V HA 0.847 4.967 4.120 0.000 0.000 0.281 135 V C 0.965 176.931 176.094 -0.213 0.000 1.016 135 V CA 0.205 62.370 62.300 -0.224 0.000 0.832 135 V CB 0.522 32.067 31.823 -0.463 0.000 0.999 135 V HN 1.013 nan 8.190 nan 0.000 0.439 136 G N 5.207 113.958 108.800 -0.081 0.000 2.596 136 G HA2 -0.346 3.614 3.960 0.000 0.000 0.304 136 G HA3 -0.346 3.614 3.960 0.000 0.000 0.304 136 G C 0.887 175.782 174.900 -0.008 0.000 1.189 136 G CA 1.203 46.294 45.100 -0.016 0.000 0.986 136 G HN 1.959 nan 8.290 nan 0.000 0.548 137 T N -2.833 111.740 114.554 0.033 0.000 3.069 137 T HA 0.414 4.764 4.350 0.000 0.000 0.252 137 T C 0.592 175.329 174.700 0.062 0.000 1.053 137 T CA 0.879 63.001 62.100 0.037 0.000 0.964 137 T CB 0.270 69.167 68.868 0.048 0.000 1.005 137 T HN 0.838 nan 8.240 nan 0.000 0.532 138 Y N 3.619 123.853 120.300 -0.108 0.000 2.539 138 Y HA 0.314 4.864 4.550 0.001 0.000 0.352 138 Y C 0.307 176.140 175.900 -0.113 0.000 1.004 138 Y CA -1.873 56.159 58.100 -0.115 0.000 1.278 138 Y CB -0.101 38.236 38.460 -0.204 0.000 1.136 138 Y HN 0.137 nan 8.280 nan 0.000 0.528 139 D N 3.808 123.980 120.400 -0.379 0.000 2.586 139 D HA -0.118 4.523 4.640 0.000 0.000 0.234 139 D C 0.611 176.623 176.300 -0.481 0.000 1.132 139 D CA 0.828 54.620 54.000 -0.345 0.000 0.860 139 D CB 1.290 41.934 40.800 -0.260 0.000 1.159 139 D HN 0.735 nan 8.370 nan 0.000 0.490 140 T N 3.538 117.958 114.554 -0.223 0.000 3.081 140 T HA -0.044 4.306 4.350 0.000 0.000 0.255 140 T C 1.622 176.298 174.700 -0.041 0.000 1.113 140 T CA 0.448 62.483 62.100 -0.109 0.000 1.082 140 T CB 0.173 69.026 68.868 -0.025 0.000 0.939 140 T HN 0.454 nan 8.240 nan 0.000 0.506 141 Q N 0.210 119.967 119.800 -0.071 0.000 2.436 141 Q HA 0.063 4.403 4.340 0.000 0.000 0.209 141 Q C 1.440 177.430 176.000 -0.015 0.000 0.965 141 Q CA 0.556 56.348 55.803 -0.020 0.000 0.910 141 Q CB -0.013 28.719 28.738 -0.009 0.000 0.980 141 Q HN 0.349 nan 8.270 nan 0.000 0.491 142 L N -0.520 120.644 121.223 -0.099 0.000 2.313 142 L HA -0.089 4.251 4.340 0.000 0.000 0.214 142 L C 2.066 179.037 176.870 0.168 0.000 1.119 142 L CA 0.973 55.784 54.840 -0.048 0.000 0.809 142 L CB -0.555 41.321 42.059 -0.306 0.000 0.933 142 L HN 0.025 nan 8.230 nan 0.000 0.449 143 V N -0.392 119.671 119.914 0.249 0.000 2.287 143 V HA -0.323 3.798 4.120 0.000 0.000 0.248 143 V C 2.543 178.852 176.094 0.358 0.000 1.053 143 V CA 1.911 64.464 62.300 0.421 0.000 1.027 143 V CB -0.452 31.668 31.823 0.495 0.000 0.646 143 V HN 0.521 nan 8.190 nan 0.000 0.447 144 E N -0.660 119.559 120.200 0.032 0.000 2.051 144 E HA -0.300 4.050 4.350 0.000 0.000 0.192 144 E C 2.370 178.907 176.600 -0.105 0.000 0.991 144 E CA 1.464 57.587 56.400 -0.461 0.000 0.799 144 E CB -0.202 28.963 29.700 -0.891 0.000 0.748 144 E HN 0.678 nan 8.360 nan 0.000 0.449 145 H N -0.223 118.791 119.070 -0.094 0.000 2.353 145 H HA -0.164 4.393 4.556 0.001 0.000 0.300 145 H C 1.846 177.161 175.328 -0.022 0.000 1.090 145 H CA 1.690 57.692 56.048 -0.078 0.000 1.327 145 H CB -0.614 29.071 29.762 -0.128 0.000 1.383 145 H HN 0.285 nan 8.280 nan 0.000 0.508 146 F N 0.352 120.335 119.950 0.056 0.000 2.027 146 F HA -0.297 4.230 4.527 0.000 0.000 0.297 146 F C 2.285 178.004 175.800 -0.134 0.000 1.129 146 F CA 2.043 59.999 58.000 -0.073 0.000 1.195 146 F CB -0.971 37.979 39.000 -0.083 0.000 0.960 146 F HN 0.071 nan 8.300 nan 0.000 0.485 147 F N 0.227 120.283 119.950 0.177 0.000 2.202 147 F HA -0.236 4.292 4.527 0.001 0.000 0.301 147 F C 2.547 178.272 175.800 -0.124 0.000 1.082 147 F CA 1.491 59.465 58.000 -0.044 0.000 1.313 147 F CB -0.704 38.263 39.000 -0.056 0.000 1.024 147 F HN 0.139 nan 8.300 nan 0.000 0.495 148 Q N 0.280 120.114 119.800 0.057 0.000 2.016 148 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 148 Q C 2.256 178.231 176.000 -0.043 0.000 0.978 148 Q CA 2.295 58.079 55.803 -0.033 0.000 0.833 148 Q CB -0.517 28.162 28.738 -0.098 0.000 0.895 148 Q HN 0.184 nan 8.270 nan 0.000 0.427 149 S N 0.171 115.850 115.700 -0.034 0.000 2.368 149 S HA -0.106 4.364 4.470 0.000 0.000 0.225 149 S C 1.775 176.287 174.600 -0.147 0.000 1.030 149 S CA 1.107 59.264 58.200 -0.070 0.000 0.999 149 S CB -0.442 62.714 63.200 -0.074 0.000 0.844 149 S HN 0.489 nan 8.310 nan 0.000 0.459 150 L N 1.271 122.341 121.223 -0.254 0.000 2.131 150 L HA -0.054 4.286 4.340 0.000 0.000 0.210 150 L C 2.044 178.858 176.870 -0.093 0.000 1.092 150 L CA 1.089 55.781 54.840 -0.247 0.000 0.759 150 L CB -0.147 41.673 42.059 -0.397 0.000 0.903 150 L HN 0.126 nan 8.230 nan 0.000 0.435 151 V N -0.062 119.822 119.914 -0.050 0.000 2.591 151 V HA -0.174 3.946 4.120 0.000 0.000 0.249 151 V C 2.123 178.206 176.094 -0.020 0.000 1.053 151 V CA 1.472 63.768 62.300 -0.006 0.000 1.068 151 V CB -0.577 31.245 31.823 -0.003 0.000 0.689 151 V HN 0.501 nan 8.190 nan 0.000 0.462 152 N N 0.392 119.070 118.700 -0.036 0.000 2.270 152 N HA -0.109 4.632 4.740 0.000 0.000 0.181 152 N C 1.956 177.452 175.510 -0.024 0.000 1.016 152 N CA 1.909 54.943 53.050 -0.027 0.000 0.870 152 N CB -0.171 38.298 38.487 -0.030 0.000 0.979 152 N HN 0.701 nan 8.380 nan 0.000 0.431 153 T N -3.852 110.681 114.554 -0.035 0.000 3.039 153 T HA 0.114 4.464 4.350 0.000 0.000 0.250 153 T C 1.940 176.624 174.700 -0.026 0.000 1.052 153 T CA 0.614 62.694 62.100 -0.032 0.000 1.125 153 T CB -0.185 68.656 68.868 -0.045 0.000 0.908 153 T HN -0.021 nan 8.240 nan 0.000 0.473 154 S N 1.115 116.800 115.700 -0.025 0.000 2.402 154 S HA 0.225 4.695 4.470 0.000 0.000 0.229 154 S C 1.748 176.343 174.600 -0.008 0.000 1.021 154 S CA 1.202 59.394 58.200 -0.013 0.000 0.974 154 S CB -1.226 61.976 63.200 0.003 0.000 0.800 154 S HN 1.312 nan 8.310 nan 0.000 0.484 155 G N 1.416 110.213 108.800 -0.005 0.000 2.289 155 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 155 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 155 G C -0.242 174.657 174.900 -0.002 0.000 1.089 155 G CA 0.553 45.652 45.100 -0.003 0.000 0.939 155 G HN 0.616 nan 8.290 nan 0.000 0.499 156 M N 1.308 120.915 119.600 0.011 0.000 2.167 156 M HA 0.485 4.965 4.480 0.000 0.000 0.333 156 M C 0.016 176.330 176.300 0.023 0.000 1.030 156 M CA -0.429 54.881 55.300 0.016 0.000 0.963 156 M CB 1.233 33.867 32.600 0.056 0.000 1.589 156 M HN 0.059 nan 8.290 nan 0.000 0.431 157 T N 5.685 120.245 114.554 0.009 0.000 2.814 157 T HA 0.468 4.818 4.350 0.000 0.000 0.297 157 T C -0.925 173.764 174.700 -0.019 0.000 0.956 157 T CA -0.167 61.943 62.100 0.017 0.000 1.123 157 T CB 0.230 69.114 68.868 0.027 0.000 0.902 157 T HN 0.560 nan 8.240 nan 0.000 0.528 158 L N 5.696 126.860 121.223 -0.099 0.000 2.491 158 L HA 0.388 4.728 4.340 0.000 0.000 0.267 158 L C -1.188 175.524 176.870 -0.263 0.000 0.971 158 L CA -0.466 54.319 54.840 -0.092 0.000 0.857 158 L CB 1.207 43.279 42.059 0.021 0.000 1.226 158 L HN 0.628 nan 8.230 nan 0.000 0.408 159 H N 6.110 125.220 119.070 0.066 0.000 2.457 159 H HA 0.605 5.161 4.556 0.001 0.000 0.335 159 H C -0.750 174.516 175.328 -0.104 0.000 1.115 159 H CA -0.444 55.616 56.048 0.019 0.000 1.219 159 H CB 2.214 32.005 29.762 0.049 0.000 1.471 159 H HN 0.537 nan 8.280 nan 0.000 0.491 160 I N 3.206 123.753 120.570 -0.038 0.000 2.498 160 I HA 0.375 4.546 4.170 0.000 0.000 0.290 160 I C -0.140 175.890 176.117 -0.146 0.000 1.032 160 I CA -0.554 60.640 61.300 -0.177 0.000 1.073 160 I CB 1.894 39.687 38.000 -0.345 0.000 1.251 160 I HN 0.316 nan 8.210 nan 0.000 0.426 161 R N 4.555 124.990 120.500 -0.108 0.000 2.628 161 R HA 0.405 4.745 4.340 0.000 0.000 0.288 161 R C -1.103 175.174 176.300 -0.039 0.000 0.980 161 R CA -0.847 55.230 56.100 -0.038 0.000 0.891 161 R CB 2.927 33.282 30.300 0.092 0.000 1.188 161 R HN 0.564 nan 8.270 nan 0.000 0.450 162 Q N 3.378 123.141 119.800 -0.063 0.000 2.340 162 Q HA 0.262 4.602 4.340 0.000 0.000 0.259 162 Q C 0.050 176.038 176.000 -0.020 0.000 0.964 162 Q CA -0.211 55.562 55.803 -0.051 0.000 0.900 162 Q CB 1.096 29.787 28.738 -0.077 0.000 1.228 162 Q HN 0.678 nan 8.270 nan 0.000 0.449 163 L N 2.236 123.454 121.223 -0.009 0.000 2.408 163 L HA 0.530 4.870 4.340 0.000 0.000 0.215 163 L C 0.433 177.298 176.870 -0.008 0.000 1.081 163 L CA 0.156 54.989 54.840 -0.011 0.000 0.840 163 L CB 0.444 42.491 42.059 -0.019 0.000 1.002 163 L HN 0.621 nan 8.230 nan 0.000 0.468 164 A N -0.590 122.229 122.820 -0.001 0.000 2.610 164 A HA 0.766 5.086 4.320 0.000 0.000 0.291 164 A C -0.769 176.829 177.584 0.023 0.000 1.086 164 A CA 0.024 52.066 52.037 0.009 0.000 0.677 164 A CB 1.482 20.488 19.000 0.010 0.000 1.278 164 A HN 0.090 nan 8.150 nan 0.000 0.414 165 G N -0.236 108.585 108.800 0.036 0.000 2.326 165 G HA2 0.411 4.371 3.960 0.000 0.000 0.299 165 G HA3 0.411 4.371 3.960 0.000 0.000 0.299 165 G C -0.563 174.369 174.900 0.052 0.000 1.643 165 G CA 0.231 45.366 45.100 0.059 0.000 0.916 165 G HN 0.705 nan 8.290 nan 0.000 0.700 166 E N 0.433 120.672 120.200 0.065 0.000 2.192 166 E HA 0.084 4.435 4.350 0.000 0.000 0.196 166 E C 1.168 177.791 176.600 0.039 0.000 0.922 166 E CA -0.367 56.059 56.400 0.044 0.000 0.924 166 E CB 0.253 29.977 29.700 0.039 0.000 0.911 166 E HN 0.404 nan 8.360 nan 0.000 0.478 167 N N 0.932 119.653 118.700 0.036 0.000 2.475 167 N HA 0.005 4.745 4.740 0.000 0.000 0.267 167 N C 0.227 175.759 175.510 0.037 0.000 1.169 167 N CA 0.138 53.168 53.050 -0.033 0.000 0.947 167 N CB 1.250 39.576 38.487 -0.268 0.000 1.061 167 N HN -0.027 nan 8.380 nan 0.000 0.466 168 S N 2.457 118.187 115.700 0.050 0.000 2.406 168 S HA -0.138 4.332 4.470 0.000 0.000 0.228 168 S C 1.440 176.152 174.600 0.186 0.000 1.020 168 S CA 0.638 58.898 58.200 0.100 0.000 0.965 168 S CB -0.328 62.911 63.200 0.065 0.000 0.798 168 S HN 0.732 nan 8.310 nan 0.000 0.488 169 H N 1.368 120.500 119.070 0.103 0.000 2.293 169 H HA -0.063 4.493 4.556 0.000 0.000 0.300 169 H C 1.906 177.432 175.328 0.331 0.000 1.082 169 H CA 2.096 58.300 56.048 0.259 0.000 1.308 169 H CB -0.452 29.422 29.762 0.188 0.000 1.375 169 H HN 0.584 nan 8.280 nan 0.000 0.495 170 H N -0.901 118.264 119.070 0.158 0.000 2.387 170 H HA -0.109 4.447 4.556 0.000 0.000 0.299 170 H C 2.377 177.739 175.328 0.057 0.000 1.099 170 H CA 1.014 57.107 56.048 0.075 0.000 1.315 170 H CB 0.129 29.951 29.762 0.100 0.000 1.380 170 H HN 0.338 nan 8.280 nan 0.000 0.513 171 I N 0.377 121.077 120.570 0.215 0.000 2.233 171 I HA -0.232 3.939 4.170 0.000 0.000 0.243 171 I C 2.028 178.231 176.117 0.143 0.000 1.093 171 I CA 1.114 62.500 61.300 0.143 0.000 1.380 171 I CB -0.017 38.050 38.000 0.113 0.000 1.067 171 I HN 0.207 nan 8.210 nan 0.000 0.413 172 I N 0.212 120.909 120.570 0.212 0.000 2.439 172 I HA -0.234 3.937 4.170 0.000 0.000 0.251 172 I C 2.478 178.786 176.117 0.317 0.000 1.139 172 I CA 1.131 62.621 61.300 0.315 0.000 1.438 172 I CB -0.285 37.997 38.000 0.469 0.000 1.085 172 I HN 0.224 nan 8.210 nan 0.000 0.427 173 E N 1.337 121.621 120.200 0.140 0.000 2.072 173 E HA -0.201 4.149 4.350 0.000 0.000 0.191 173 E C 2.314 178.940 176.600 0.045 0.000 0.985 173 E CA 1.219 57.625 56.400 0.010 0.000 0.801 173 E CB -0.022 29.592 29.700 -0.144 0.000 0.750 173 E HN 0.465 nan 8.360 nan 0.000 0.452 174 A N 0.014 122.865 122.820 0.051 0.000 1.969 174 A HA -0.128 4.193 4.320 0.000 0.000 0.218 174 A C 2.294 179.912 177.584 0.056 0.000 1.169 174 A CA 1.747 53.804 52.037 0.033 0.000 0.635 174 A CB -0.687 18.334 19.000 0.035 0.000 0.810 174 A HN 0.289 nan 8.150 nan 0.000 0.445 175 T N -0.742 113.849 114.554 0.061 0.000 2.737 175 T HA -0.086 4.264 4.350 0.000 0.000 0.265 175 T C 1.482 176.201 174.700 0.032 0.000 1.038 175 T CA 1.532 63.620 62.100 -0.019 0.000 1.144 175 T CB -0.413 68.381 68.868 -0.124 0.000 0.866 175 T HN 0.447 nan 8.240 nan 0.000 0.434 176 F N 1.365 121.392 119.950 0.128 0.000 2.293 176 F HA 0.076 4.603 4.527 0.001 0.000 0.300 176 F C 2.380 178.261 175.800 0.135 0.000 1.086 176 F CA 0.810 58.925 58.000 0.192 0.000 1.375 176 F CB -0.165 38.857 39.000 0.037 0.000 1.045 176 F HN 0.033 nan 8.300 nan 0.000 0.516 177 K N -0.228 120.247 120.400 0.125 0.000 2.097 177 K HA -0.058 4.262 4.320 0.000 0.000 0.205 177 K C 2.148 178.822 176.600 0.124 0.000 1.050 177 K CA 1.162 57.406 56.287 -0.073 0.000 0.938 177 K CB -0.279 32.075 32.500 -0.243 0.000 0.718 177 K HN 0.207 nan 8.250 nan 0.000 0.442 178 A N 0.125 123.058 122.820 0.188 0.000 2.132 178 A HA -0.026 4.294 4.320 0.000 0.000 0.213 178 A C 1.714 179.458 177.584 0.267 0.000 1.154 178 A CA 0.293 52.492 52.037 0.269 0.000 0.753 178 A CB -0.298 18.824 19.000 0.204 0.000 0.826 178 A HN 0.333 nan 8.150 nan 0.000 0.469 179 F N 0.797 120.809 119.950 0.105 0.000 2.270 179 F HA 0.187 4.714 4.527 0.001 0.000 0.295 179 F C 2.281 178.196 175.800 0.191 0.000 1.087 179 F CA 0.847 58.919 58.000 0.120 0.000 1.365 179 F CB -0.296 38.789 39.000 0.142 0.000 1.056 179 F HN 0.209 nan 8.300 nan 0.000 0.506 180 A N 0.956 123.885 122.820 0.181 0.000 1.873 180 A HA -0.133 4.188 4.320 0.000 0.000 0.215 180 A C 2.329 179.992 177.584 0.133 0.000 1.186 180 A CA 1.607 53.758 52.037 0.191 0.000 0.616 180 A CB -0.690 18.517 19.000 0.345 0.000 0.823 180 A HN 0.426 nan 8.150 nan 0.000 0.442 181 R N -0.574 119.956 120.500 0.050 0.000 2.115 181 R HA 0.003 4.343 4.340 0.000 0.000 0.230 181 R C 2.361 178.595 176.300 -0.109 0.000 1.111 181 R CA 1.061 57.081 56.100 -0.133 0.000 0.976 181 R CB -0.355 29.697 30.300 -0.413 0.000 0.870 181 R HN 0.512 nan 8.270 nan 0.000 0.445 182 A N 0.908 123.732 122.820 0.006 0.000 1.929 182 A HA -0.061 4.259 4.320 0.000 0.000 0.216 182 A C 2.060 179.640 177.584 -0.007 0.000 1.176 182 A CA 0.724 52.790 52.037 0.048 0.000 0.628 182 A CB -0.347 18.718 19.000 0.107 0.000 0.816 182 A HN 0.240 nan 8.150 nan 0.000 0.444 183 L N -0.639 120.532 121.223 -0.087 0.000 2.093 183 L HA -0.138 4.203 4.340 0.000 0.000 0.208 183 L C 2.788 179.754 176.870 0.160 0.000 1.085 183 L CA 1.655 56.441 54.840 -0.091 0.000 0.755 183 L CB -0.328 41.497 42.059 -0.389 0.000 0.904 183 L HN 0.571 nan 8.230 nan 0.000 0.435 184 R N -0.099 120.529 120.500 0.214 0.000 2.062 184 R HA -0.257 4.083 4.340 0.000 0.000 0.231 184 R C 2.219 178.524 176.300 0.008 0.000 1.136 184 R CA 1.893 58.025 56.100 0.054 0.000 0.948 184 R CB -0.453 29.717 30.300 -0.217 0.000 0.845 184 R HN 0.386 nan 8.270 nan 0.000 0.430 185 Q N -0.123 119.671 119.800 -0.009 0.000 2.197 185 Q HA -0.233 4.107 4.340 0.000 0.000 0.211 185 Q C 1.800 177.827 176.000 0.045 0.000 0.993 185 Q CA 2.377 58.186 55.803 0.011 0.000 0.883 185 Q CB -0.168 28.589 28.738 0.031 0.000 0.916 185 Q HN 0.554 nan 8.270 nan 0.000 0.418 186 A N -0.377 122.474 122.820 0.052 0.000 1.935 186 A HA -0.088 4.232 4.320 0.000 0.000 0.214 186 A C 2.152 179.760 177.584 0.040 0.000 1.178 186 A CA 1.412 53.478 52.037 0.049 0.000 0.640 186 A CB -0.673 18.340 19.000 0.021 0.000 0.825 186 A HN 0.621 nan 8.150 nan 0.000 0.447 187 T N -1.698 112.892 114.554 0.059 0.000 2.995 187 T HA 0.039 4.389 4.350 0.000 0.000 0.269 187 T C 0.734 175.461 174.700 0.045 0.000 1.091 187 T CA 0.629 62.770 62.100 0.069 0.000 1.128 187 T CB -0.259 68.699 68.868 0.150 0.000 0.891 187 T HN 0.522 nan 8.240 nan 0.000 0.492 188 E N 2.232 122.448 120.200 0.027 0.000 2.392 188 E HA 0.265 4.615 4.350 0.000 0.000 0.256 188 E C 0.024 176.634 176.600 0.016 0.000 1.145 188 E CA -0.161 56.243 56.400 0.007 0.000 0.929 188 E CB 0.621 30.314 29.700 -0.012 0.000 0.998 188 E HN 0.485 nan 8.360 nan 0.000 0.442 189 T N -0.307 114.253 114.554 0.010 0.000 2.743 189 T HA 0.099 4.449 4.350 0.000 0.000 0.293 189 T C -0.144 174.567 174.700 0.017 0.000 0.945 189 T CA -1.077 61.032 62.100 0.015 0.000 1.030 189 T CB 1.013 69.888 68.868 0.011 0.000 0.912 189 T HN 0.250 nan 8.240 nan 0.000 0.483 190 D N 4.715 125.131 120.400 0.026 0.000 2.383 190 D HA 0.129 4.769 4.640 0.000 0.000 0.252 190 D C -1.772 174.541 176.300 0.022 0.000 1.166 190 D CA -1.793 52.225 54.000 0.029 0.000 0.879 190 D CB 1.133 41.958 40.800 0.042 0.000 1.164 190 D HN 0.368 nan 8.370 nan 0.000 0.462 191 P HA 0.146 nan 4.420 nan 0.000 0.252 191 P C 0.130 177.439 177.300 0.016 0.000 1.694 191 P CA -0.032 63.076 63.100 0.014 0.000 1.163 191 P CB -0.591 31.115 31.700 0.010 0.000 1.934 192 R N 0.000 120.511 120.500 0.018 0.000 2.786 192 R HA 0.000 4.340 4.340 0.000 0.000 0.208 192 R CA 0.000 56.112 56.100 0.020 0.000 0.921 192 R CB 0.000 30.314 30.300 0.023 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535