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 3d5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAKISKIEAQ KRKGRYNIYL DGKYAFPVAE SVLIQFRLMK GTELDEKQIA DATA SEQUENCE AIATADQQAK AYSRMLDYLS YQMRTESDIV KKLKEIDTPE EFVEPILKKL DATA SEQUENCE RGQQLIDDHA YAASYVRTMI NTDLKGPGII RQHLRQKGIG ESDIDDALTQ DATA SEQUENCE FTPEVQAELA KKLALKLFRR YRNQPERRRE QKVQQGLTTK GFSSSVYEMI DATA SEQUENCE KDE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.880 176.870 0.017 0.000 1.165 1 L CA 0.000 54.849 54.840 0.015 0.000 0.813 1 L CB 0.000 42.069 42.059 0.017 0.000 0.961 2 A N 1.369 124.202 122.820 0.022 0.000 2.351 2 A HA 0.623 4.943 4.320 -0.001 0.000 0.257 2 A C -0.528 177.070 177.584 0.023 0.000 1.087 2 A CA 0.044 52.094 52.037 0.023 0.000 0.798 2 A CB 0.787 19.805 19.000 0.031 0.000 1.033 2 A HN 0.628 nan 8.150 nan 0.000 0.488 3 K N 1.575 121.985 120.400 0.018 0.000 2.443 3 K HA 0.514 4.834 4.320 -0.001 0.000 0.252 3 K C -1.163 175.442 176.600 0.008 0.000 0.933 3 K CA -0.506 55.790 56.287 0.015 0.000 0.792 3 K CB 1.349 33.856 32.500 0.013 0.000 1.185 3 K HN 0.686 nan 8.250 nan 0.000 0.425 4 I N 3.564 124.136 120.570 0.002 0.000 2.505 4 I HA -0.083 4.086 4.170 -0.001 0.000 0.287 4 I C 1.339 177.459 176.117 0.005 0.000 1.104 4 I CA 0.303 61.598 61.300 -0.008 0.000 1.387 4 I CB 0.928 38.915 38.000 -0.021 0.000 1.404 4 I HN 0.721 nan 8.210 nan 0.000 0.528 5 S N 5.562 121.276 115.700 0.023 0.000 2.524 5 S HA 0.146 4.616 4.470 -0.001 0.000 0.216 5 S C 0.447 175.042 174.600 -0.008 0.000 0.987 5 S CA -0.023 58.184 58.200 0.012 0.000 0.909 5 S CB 0.340 63.552 63.200 0.020 0.000 0.781 5 S HN 0.724 nan 8.310 nan 0.000 0.521 6 K N -0.057 120.356 120.400 0.021 0.000 2.639 6 K HA 0.482 4.801 4.320 -0.001 0.000 0.279 6 K C -2.357 174.298 176.600 0.092 0.000 0.976 6 K CA -0.669 55.610 56.287 -0.013 0.000 0.861 6 K CB 1.290 33.670 32.500 -0.201 0.000 1.436 6 K HN 0.252 nan 8.250 nan 0.000 0.400 7 I N 3.335 123.947 120.570 0.069 0.000 2.500 7 I HA 0.209 4.379 4.170 -0.001 0.000 0.286 7 I C -0.860 175.355 176.117 0.163 0.000 1.063 7 I CA -0.575 60.798 61.300 0.122 0.000 1.062 7 I CB 2.018 40.029 38.000 0.018 0.000 1.223 7 I HN 0.582 nan 8.210 nan 0.000 0.435 8 E N 6.117 126.475 120.200 0.264 0.000 2.222 8 E HA 0.790 5.139 4.350 -0.001 0.000 0.267 8 E C -0.901 175.860 176.600 0.268 0.000 0.884 8 E CA -0.981 55.556 56.400 0.228 0.000 0.764 8 E CB 2.202 32.011 29.700 0.182 0.000 1.169 8 E HN 0.562 nan 8.360 nan 0.000 0.413 9 A N 3.650 126.594 122.820 0.207 0.000 2.440 9 A HA 0.122 4.442 4.320 -0.001 0.000 0.251 9 A C 0.233 177.800 177.584 -0.029 0.000 1.089 9 A CA -0.299 51.747 52.037 0.016 0.000 0.779 9 A CB 0.255 19.249 19.000 -0.010 0.000 1.022 9 A HN 0.742 nan 8.150 nan 0.000 0.492 10 Q N 0.703 120.435 119.800 -0.113 0.000 2.526 10 Q HA 0.110 4.449 4.340 -0.001 0.000 0.207 10 Q C 1.106 177.069 176.000 -0.061 0.000 1.078 10 Q CA -0.248 55.520 55.803 -0.058 0.000 1.041 10 Q CB 0.537 29.235 28.738 -0.067 0.000 1.228 10 Q HN 0.837 nan 8.270 nan 0.000 0.603 11 K N 0.242 120.618 120.400 -0.040 0.000 2.057 11 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 11 K C 0.107 176.681 176.600 -0.042 0.000 1.049 11 K CA 1.097 57.364 56.287 -0.032 0.000 0.931 11 K CB 0.305 32.791 32.500 -0.022 0.000 0.714 11 K HN 0.316 nan 8.250 nan 0.000 0.440 12 R N 2.385 122.856 120.500 -0.050 0.000 2.349 12 R HA 0.092 4.432 4.340 -0.001 0.000 0.299 12 R C -0.413 175.836 176.300 -0.086 0.000 1.027 12 R CA -0.439 55.631 56.100 -0.050 0.000 0.958 12 R CB 1.184 31.463 30.300 -0.034 0.000 1.047 12 R HN 0.259 nan 8.270 nan 0.000 0.468 13 K N 0.073 120.428 120.400 -0.076 0.000 2.380 13 K HA 0.217 4.537 4.320 -0.001 0.000 0.267 13 K C 0.677 177.212 176.600 -0.109 0.000 0.990 13 K CA 0.417 56.642 56.287 -0.104 0.000 0.946 13 K CB 0.420 32.891 32.500 -0.050 0.000 0.937 13 K HN 0.725 nan 8.250 nan 0.000 0.491 14 G N 1.159 109.862 108.800 -0.162 0.000 2.259 14 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 14 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 14 G C -0.263 174.569 174.900 -0.114 0.000 1.001 14 G CA -0.331 44.721 45.100 -0.079 0.000 0.627 14 G HN 0.599 nan 8.290 nan 0.000 0.501 15 R N -0.470 119.858 120.500 -0.287 0.000 2.807 15 R HA 0.739 5.078 4.340 -0.001 0.000 0.276 15 R C -1.373 174.645 176.300 -0.470 0.000 0.979 15 R CA -0.621 55.366 56.100 -0.189 0.000 0.928 15 R CB 1.470 31.736 30.300 -0.057 0.000 1.191 15 R HN 0.238 nan 8.270 nan 0.000 0.471 16 Y N -0.224 120.119 120.300 0.071 0.000 2.545 16 Y HA 0.353 4.902 4.550 -0.002 0.000 0.348 16 Y C 0.070 176.021 175.900 0.084 0.000 1.002 16 Y CA -1.065 57.078 58.100 0.073 0.000 1.039 16 Y CB 2.002 40.497 38.460 0.058 0.000 1.271 16 Y HN 0.333 nan 8.280 nan 0.000 0.467 17 N N 2.073 120.937 118.700 0.274 0.000 2.419 17 N HA 0.414 5.154 4.740 -0.001 0.000 0.277 17 N C -1.410 174.178 175.510 0.130 0.000 1.006 17 N CA -0.361 52.840 53.050 0.251 0.000 0.923 17 N CB 1.642 40.335 38.487 0.344 0.000 1.140 17 N HN 0.431 nan 8.380 nan 0.000 0.488 18 I N 2.821 123.248 120.570 -0.238 0.000 2.354 18 I HA 0.278 4.448 4.170 -0.001 0.000 0.292 18 I C -0.572 175.228 176.117 -0.528 0.000 0.989 18 I CA -0.575 60.501 61.300 -0.373 0.000 1.188 18 I CB 0.456 37.993 38.000 -0.771 0.000 1.342 18 I HN 0.328 nan 8.210 nan 0.000 0.457 19 Y N 6.144 126.305 120.300 -0.231 0.000 2.331 19 Y HA 0.592 5.142 4.550 0.001 0.000 0.338 19 Y C -0.314 175.495 175.900 -0.152 0.000 0.992 19 Y CA -0.726 57.280 58.100 -0.156 0.000 1.121 19 Y CB 1.292 39.730 38.460 -0.037 0.000 1.184 19 Y HN 0.280 nan 8.280 nan 0.000 0.469 20 L N 4.270 125.473 121.223 -0.034 0.000 2.287 20 L HA 0.316 4.656 4.340 -0.001 0.000 0.287 20 L C -0.417 176.470 176.870 0.028 0.000 1.022 20 L CA -0.595 54.234 54.840 -0.018 0.000 0.814 20 L CB 1.080 43.115 42.059 -0.041 0.000 1.217 20 L HN 0.781 nan 8.230 nan 0.000 0.420 21 D N 3.659 124.078 120.400 0.033 0.000 2.699 21 D HA -0.196 4.443 4.640 -0.001 0.000 0.239 21 D C 1.071 177.401 176.300 0.051 0.000 1.136 21 D CA 1.180 55.200 54.000 0.034 0.000 0.668 21 D CB -0.674 40.141 40.800 0.025 0.000 1.060 21 D HN 1.134 nan 8.370 nan 0.000 0.429 22 G N -0.343 108.500 108.800 0.072 0.000 2.179 22 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.260 22 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.260 22 G C 0.175 175.180 174.900 0.176 0.000 0.977 22 G CA 0.883 46.035 45.100 0.086 0.000 0.641 22 G HN 0.510 nan 8.290 nan 0.000 0.533 23 K N -0.693 119.830 120.400 0.204 0.000 2.422 23 K HA 0.499 4.819 4.320 -0.001 0.000 0.251 23 K C -0.530 176.136 176.600 0.111 0.000 0.933 23 K CA -1.220 55.198 56.287 0.219 0.000 0.798 23 K CB 2.053 34.614 32.500 0.102 0.000 1.238 23 K HN 0.127 nan 8.250 nan 0.000 0.428 24 Y N 1.685 121.884 120.300 -0.169 0.000 2.717 24 Y HA -0.020 4.529 4.550 -0.001 0.000 0.330 24 Y C 0.522 176.222 175.900 -0.333 0.000 1.217 24 Y CA 0.798 58.489 58.100 -0.682 0.000 1.506 24 Y CB 0.657 38.768 38.460 -0.582 0.000 1.268 24 Y HN 0.803 nan 8.280 nan 0.000 0.561 25 A N 6.175 128.318 122.820 -1.128 0.000 2.016 25 A HA 0.409 4.729 4.320 -0.001 0.000 0.202 25 A C -0.611 176.539 177.584 -0.723 0.000 1.632 25 A CA 0.806 52.422 52.037 -0.702 0.000 0.891 25 A CB 0.053 18.788 19.000 -0.440 0.000 1.103 25 A HN 0.918 nan 8.150 nan 0.000 0.547 26 F N -3.201 116.206 119.950 -0.906 0.000 2.807 26 F HA 0.743 5.270 4.527 0.000 0.000 0.316 26 F C -3.483 172.156 175.800 -0.269 0.000 1.162 26 F CA -2.425 55.270 58.000 -0.509 0.000 0.910 26 F CB 1.207 40.051 39.000 -0.260 0.000 1.314 26 F HN -0.050 nan 8.300 nan 0.000 0.454 27 P HA 0.658 nan 4.420 nan 0.000 0.289 27 P C -1.592 175.872 177.300 0.274 0.000 1.293 27 P CA -0.714 62.513 63.100 0.212 0.000 0.897 27 P CB 2.744 34.572 31.700 0.215 0.000 1.166 28 V N -2.020 118.035 119.914 0.236 0.000 2.808 28 V HA 0.822 4.942 4.120 -0.001 0.000 0.308 28 V C -0.043 176.183 176.094 0.221 0.000 1.099 28 V CA -1.374 61.059 62.300 0.222 0.000 0.920 28 V CB 1.044 33.010 31.823 0.239 0.000 1.014 28 V HN 0.758 nan 8.190 nan 0.000 0.425 29 A N 1.786 124.706 122.820 0.167 0.000 2.386 29 A HA 0.394 4.714 4.320 -0.001 0.000 0.246 29 A C 1.146 178.865 177.584 0.226 0.000 1.089 29 A CA 0.623 52.757 52.037 0.162 0.000 0.790 29 A CB 0.183 19.251 19.000 0.115 0.000 1.042 29 A HN 1.148 nan 8.150 nan 0.000 0.497 30 E N 0.360 120.711 120.200 0.251 0.000 2.058 30 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 30 E C 2.151 178.843 176.600 0.153 0.000 0.997 30 E CA 1.852 58.423 56.400 0.284 0.000 0.801 30 E CB -0.122 29.747 29.700 0.283 0.000 0.746 30 E HN 0.888 nan 8.360 nan 0.000 0.450 31 S N -0.348 115.420 115.700 0.114 0.000 2.419 31 S HA -0.131 4.338 4.470 -0.001 0.000 0.235 31 S C 2.000 176.649 174.600 0.082 0.000 1.019 31 S CA 1.349 59.587 58.200 0.063 0.000 0.982 31 S CB -0.305 62.904 63.200 0.015 0.000 0.789 31 S HN 0.160 nan 8.310 nan 0.000 0.490 32 V N 1.423 121.413 119.914 0.127 0.000 2.488 32 V HA 0.064 4.183 4.120 -0.001 0.000 0.246 32 V C 2.390 178.633 176.094 0.248 0.000 1.046 32 V CA 1.358 63.783 62.300 0.208 0.000 1.053 32 V CB -0.716 31.204 31.823 0.162 0.000 0.679 32 V HN 0.538 nan 8.190 nan 0.000 0.458 33 L N -0.281 121.039 121.223 0.162 0.000 2.083 33 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 33 L C 2.182 179.102 176.870 0.084 0.000 1.083 33 L CA 1.894 56.797 54.840 0.105 0.000 0.752 33 L CB -0.164 41.892 42.059 -0.005 0.000 0.899 33 L HN 0.210 nan 8.230 nan 0.000 0.433 34 I N -0.844 119.764 120.570 0.063 0.000 2.333 34 I HA -0.250 3.919 4.170 -0.001 0.000 0.246 34 I C 2.541 178.667 176.117 0.015 0.000 1.106 34 I CA 1.169 62.484 61.300 0.025 0.000 1.411 34 I CB -0.373 37.634 38.000 0.011 0.000 1.082 34 I HN 0.394 nan 8.210 nan 0.000 0.420 35 Q N 0.850 120.663 119.800 0.023 0.000 2.181 35 Q HA -0.190 4.150 4.340 -0.001 0.000 0.205 35 Q C 1.443 177.287 176.000 -0.259 0.000 0.980 35 Q CA 1.826 57.562 55.803 -0.111 0.000 0.862 35 Q CB 0.088 28.768 28.738 -0.097 0.000 0.905 35 Q HN 0.474 nan 8.270 nan 0.000 0.429 36 F N -0.493 119.453 119.950 -0.007 0.000 2.653 36 F HA 0.350 4.876 4.527 -0.001 0.000 0.304 36 F C 0.129 175.929 175.800 -0.000 0.000 1.092 36 F CA -0.311 57.689 58.000 0.000 0.000 1.279 36 F CB 0.593 39.601 39.000 0.015 0.000 1.044 36 F HN -0.084 nan 8.300 nan 0.000 0.564 37 R N 0.860 121.421 120.500 0.101 0.000 3.416 37 R HA -0.187 4.153 4.340 -0.001 0.000 0.263 37 R C -0.695 175.642 176.300 0.061 0.000 1.053 37 R CA 0.104 56.235 56.100 0.052 0.000 0.705 37 R CB -2.363 27.952 30.300 0.026 0.000 1.124 37 R HN 0.284 nan 8.270 nan 0.000 0.444 38 L N 1.372 122.639 121.223 0.074 0.000 2.416 38 L HA 0.411 4.751 4.340 -0.001 0.000 0.272 38 L C 0.939 177.803 176.870 -0.010 0.000 1.161 38 L CA 0.403 55.270 54.840 0.045 0.000 0.845 38 L CB 0.577 42.670 42.059 0.055 0.000 1.119 38 L HN 0.264 nan 8.230 nan 0.000 0.464 39 M N 0.715 120.309 119.600 -0.010 0.000 3.147 39 M HA 0.444 4.923 4.480 -0.001 0.000 0.276 39 M C -1.634 174.657 176.300 -0.016 0.000 1.211 39 M CA -1.220 54.064 55.300 -0.025 0.000 0.820 39 M CB 1.785 34.372 32.600 -0.021 0.000 1.621 39 M HN 0.119 nan 8.290 nan 0.000 0.507 40 K N 1.584 121.974 120.400 -0.017 0.000 2.395 40 K HA 0.373 4.692 4.320 -0.001 0.000 0.283 40 K C 0.954 177.551 176.600 -0.005 0.000 1.068 40 K CA 1.261 57.541 56.287 -0.011 0.000 1.039 40 K CB -0.239 32.253 32.500 -0.013 0.000 0.924 40 K HN 1.018 nan 8.250 nan 0.000 0.468 41 G N 2.451 111.250 108.800 -0.001 0.000 2.211 41 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.201 41 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.201 41 G C 0.203 175.109 174.900 0.010 0.000 0.997 41 G CA -0.212 44.890 45.100 0.004 0.000 0.652 41 G HN 0.502 nan 8.290 nan 0.000 0.500 42 T N 2.288 116.850 114.554 0.014 0.000 2.888 42 T HA 0.434 4.784 4.350 -0.001 0.000 0.301 42 T C 0.224 174.942 174.700 0.030 0.000 1.001 42 T CA 0.384 62.499 62.100 0.026 0.000 1.147 42 T CB 1.202 70.092 68.868 0.037 0.000 0.931 42 T HN 0.404 nan 8.240 nan 0.000 0.541 43 E N 2.470 122.690 120.200 0.033 0.000 2.231 43 E HA 0.557 4.907 4.350 -0.001 0.000 0.277 43 E C -0.640 175.986 176.600 0.043 0.000 0.999 43 E CA -0.612 55.807 56.400 0.033 0.000 0.827 43 E CB 1.325 31.040 29.700 0.025 0.000 1.101 43 E HN 0.429 nan 8.360 nan 0.000 0.393 44 L N 1.959 123.208 121.223 0.042 0.000 2.431 44 L HA 0.378 4.718 4.340 -0.001 0.000 0.266 44 L C -0.560 176.325 176.870 0.025 0.000 0.978 44 L CA -0.975 53.890 54.840 0.042 0.000 0.822 44 L CB 2.085 44.179 42.059 0.059 0.000 1.310 44 L HN 0.518 nan 8.230 nan 0.000 0.409 45 D N 0.399 120.808 120.400 0.016 0.000 2.387 45 D HA 0.162 4.801 4.640 -0.001 0.000 0.255 45 D C 0.902 177.194 176.300 -0.015 0.000 1.081 45 D CA -0.271 53.732 54.000 0.005 0.000 0.994 45 D CB 1.373 42.178 40.800 0.009 0.000 1.127 45 D HN 0.439 nan 8.370 nan 0.000 0.513 46 E N 0.824 121.012 120.200 -0.020 0.000 2.058 46 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 46 E C 1.838 178.406 176.600 -0.053 0.000 0.997 46 E CA 1.258 57.634 56.400 -0.040 0.000 0.801 46 E CB -0.368 29.315 29.700 -0.029 0.000 0.746 46 E HN 0.645 nan 8.360 nan 0.000 0.450 47 K N 0.835 121.217 120.400 -0.029 0.000 2.113 47 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 47 K C 2.039 178.622 176.600 -0.028 0.000 1.047 47 K CA 1.586 57.860 56.287 -0.021 0.000 0.928 47 K CB -0.278 32.223 32.500 0.003 0.000 0.716 47 K HN 0.098 nan 8.250 nan 0.000 0.446 48 Q N 0.633 120.415 119.800 -0.029 0.000 2.137 48 Q HA 0.077 4.417 4.340 -0.001 0.000 0.198 48 Q C 2.225 178.093 176.000 -0.220 0.000 0.960 48 Q CA 1.109 56.886 55.803 -0.043 0.000 0.847 48 Q CB -0.020 28.729 28.738 0.019 0.000 0.915 48 Q HN 0.360 nan 8.270 nan 0.000 0.448 49 I N 0.505 120.947 120.570 -0.214 0.000 2.493 49 I HA -0.224 3.946 4.170 -0.001 0.000 0.254 49 I C 2.170 178.048 176.117 -0.399 0.000 1.160 49 I CA 0.768 61.846 61.300 -0.371 0.000 1.445 49 I CB -0.201 37.638 38.000 -0.268 0.000 1.086 49 I HN 0.166 nan 8.210 nan 0.000 0.433 50 A N 0.509 123.185 122.820 -0.240 0.000 1.935 50 A HA 0.084 4.404 4.320 -0.001 0.000 0.214 50 A C 2.493 179.977 177.584 -0.165 0.000 1.178 50 A CA 1.208 53.136 52.037 -0.181 0.000 0.640 50 A CB -0.483 18.458 19.000 -0.099 0.000 0.825 50 A HN 0.368 nan 8.150 nan 0.000 0.447 51 A N -0.209 122.521 122.820 -0.150 0.000 2.014 51 A HA 0.064 4.383 4.320 -0.001 0.000 0.218 51 A C 2.021 179.463 177.584 -0.236 0.000 1.163 51 A CA 1.144 53.144 52.037 -0.062 0.000 0.652 51 A CB -0.490 18.576 19.000 0.110 0.000 0.808 51 A HN 0.471 nan 8.150 nan 0.000 0.449 52 I N -0.452 119.747 120.570 -0.619 0.000 2.252 52 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 52 I C 2.968 178.835 176.117 -0.416 0.000 1.102 52 I CA 0.908 61.693 61.300 -0.858 0.000 1.385 52 I CB -0.287 37.157 38.000 -0.925 0.000 1.064 52 I HN 0.366 nan 8.210 nan 0.000 0.414 53 A N 0.573 123.170 122.820 -0.371 0.000 1.858 53 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 53 A C 2.371 179.897 177.584 -0.096 0.000 1.190 53 A CA 2.577 54.476 52.037 -0.230 0.000 0.617 53 A CB -1.188 17.681 19.000 -0.218 0.000 0.827 53 A HN 0.375 nan 8.150 nan 0.000 0.443 54 T N 0.429 114.954 114.554 -0.048 0.000 2.720 54 T HA -0.051 4.298 4.350 -0.001 0.000 0.268 54 T C 2.176 176.877 174.700 0.002 0.000 1.037 54 T CA 1.681 63.822 62.100 0.069 0.000 1.144 54 T CB -0.482 68.462 68.868 0.127 0.000 0.864 54 T HN 0.612 nan 8.240 nan 0.000 0.444 55 A N 1.542 124.354 122.820 -0.012 0.000 1.898 55 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 55 A C 2.109 179.650 177.584 -0.072 0.000 1.181 55 A CA 1.973 54.000 52.037 -0.017 0.000 0.620 55 A CB -0.806 18.311 19.000 0.195 0.000 0.819 55 A HN 0.501 nan 8.150 nan 0.000 0.442 56 D N -0.714 119.656 120.400 -0.050 0.000 2.219 56 D HA -0.143 4.497 4.640 -0.001 0.000 0.205 56 D C 2.091 178.370 176.300 -0.036 0.000 0.970 56 D CA 1.388 55.374 54.000 -0.024 0.000 0.851 56 D CB -0.134 40.660 40.800 -0.010 0.000 0.943 56 D HN 0.615 nan 8.370 nan 0.000 0.488 57 Q N -0.396 119.376 119.800 -0.047 0.000 2.119 57 Q HA -0.167 4.172 4.340 -0.001 0.000 0.201 57 Q C 2.108 178.027 176.000 -0.135 0.000 0.972 57 Q CA 0.985 56.788 55.803 -0.000 0.000 0.847 57 Q CB -0.111 28.715 28.738 0.147 0.000 0.903 57 Q HN 0.443 nan 8.270 nan 0.000 0.433 58 Q N 0.312 119.840 119.800 -0.454 0.000 2.083 58 Q HA -0.094 4.245 4.340 -0.001 0.000 0.198 58 Q C 2.056 177.921 176.000 -0.226 0.000 0.969 58 Q CA 1.049 56.434 55.803 -0.696 0.000 0.838 58 Q CB -0.099 28.024 28.738 -1.026 0.000 0.900 58 Q HN 0.371 nan 8.270 nan 0.000 0.436 59 A N 1.281 124.023 122.820 -0.130 0.000 1.940 59 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 59 A C 1.956 179.591 177.584 0.085 0.000 1.176 59 A CA 1.460 53.500 52.037 0.004 0.000 0.631 59 A CB -0.344 18.666 19.000 0.016 0.000 0.814 59 A HN 0.224 nan 8.150 nan 0.000 0.446 60 K N -0.293 120.132 120.400 0.042 0.000 2.097 60 K HA -0.015 4.305 4.320 -0.001 0.000 0.205 60 K C 2.236 178.877 176.600 0.069 0.000 1.050 60 K CA 1.202 57.524 56.287 0.060 0.000 0.938 60 K CB -0.516 32.013 32.500 0.048 0.000 0.718 60 K HN 0.459 nan 8.250 nan 0.000 0.442 61 A N 0.560 123.422 122.820 0.069 0.000 1.968 61 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 61 A C 2.101 179.744 177.584 0.098 0.000 1.169 61 A CA 0.952 53.039 52.037 0.084 0.000 0.638 61 A CB -0.613 18.456 19.000 0.115 0.000 0.812 61 A HN 0.335 nan 8.150 nan 0.000 0.446 62 Y N 1.408 121.705 120.300 -0.006 0.000 2.145 62 Y HA -0.200 4.349 4.550 -0.001 0.000 0.286 62 Y C 2.713 178.626 175.900 0.022 0.000 1.145 62 Y CA 1.739 59.843 58.100 0.006 0.000 1.148 62 Y CB -0.465 37.987 38.460 -0.014 0.000 0.981 62 Y HN 0.306 nan 8.280 nan 0.000 0.507 63 S N 0.507 116.227 115.700 0.034 0.000 2.359 63 S HA -0.219 4.251 4.470 -0.001 0.000 0.224 63 S C 1.949 176.509 174.600 -0.067 0.000 1.035 63 S CA 1.636 59.814 58.200 -0.036 0.000 1.018 63 S CB -0.336 62.891 63.200 0.045 0.000 0.876 63 S HN 0.474 nan 8.310 nan 0.000 0.448 64 R N 0.299 120.790 120.500 -0.015 0.000 2.120 64 R HA 0.059 4.398 4.340 -0.001 0.000 0.234 64 R C 2.042 178.353 176.300 0.017 0.000 1.123 64 R CA 0.985 57.091 56.100 0.011 0.000 0.975 64 R CB -0.301 30.014 30.300 0.026 0.000 0.866 64 R HN 0.358 nan 8.270 nan 0.000 0.446 65 M N 0.461 120.040 119.600 -0.035 0.000 2.319 65 M HA -0.059 4.421 4.480 -0.001 0.000 0.265 65 M C 2.164 178.438 176.300 -0.043 0.000 1.068 65 M CA 1.240 56.549 55.300 0.015 0.000 1.118 65 M CB -0.607 31.974 32.600 -0.032 0.000 1.395 65 M HN 0.163 nan 8.290 nan 0.000 0.435 66 L N -0.333 120.772 121.223 -0.196 0.000 2.093 66 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 66 L C 1.902 178.692 176.870 -0.134 0.000 1.085 66 L CA 0.980 55.697 54.840 -0.205 0.000 0.755 66 L CB -0.721 41.190 42.059 -0.247 0.000 0.904 66 L HN 0.265 nan 8.230 nan 0.000 0.435 67 D N -0.923 119.429 120.400 -0.081 0.000 2.149 67 D HA -0.198 4.442 4.640 -0.001 0.000 0.201 67 D C 1.924 178.173 176.300 -0.086 0.000 0.972 67 D CA 0.988 54.918 54.000 -0.116 0.000 0.835 67 D CB -0.121 40.684 40.800 0.008 0.000 0.966 67 D HN 0.258 nan 8.370 nan 0.000 0.476 68 Y N 1.579 121.868 120.300 -0.019 0.000 2.181 68 Y HA -0.107 4.442 4.550 -0.001 0.000 0.288 68 Y C 2.053 177.989 175.900 0.059 0.000 1.146 68 Y CA 1.089 59.253 58.100 0.107 0.000 1.164 68 Y CB -0.462 38.038 38.460 0.066 0.000 0.982 68 Y HN -0.115 nan 8.280 nan 0.000 0.515 69 L N -0.097 121.052 121.223 -0.125 0.000 2.395 69 L HA -0.102 4.238 4.340 -0.001 0.000 0.218 69 L C 2.445 179.194 176.870 -0.203 0.000 1.130 69 L CA 1.147 55.867 54.840 -0.200 0.000 0.826 69 L CB -0.531 41.462 42.059 -0.110 0.000 0.941 69 L HN 0.321 nan 8.230 nan 0.000 0.451 70 S N -1.559 113.960 115.700 -0.302 0.000 2.561 70 S HA -0.083 4.386 4.470 -0.001 0.000 0.225 70 S C 1.542 175.922 174.600 -0.367 0.000 0.977 70 S CA 0.383 58.365 58.200 -0.363 0.000 0.926 70 S CB -0.281 62.646 63.200 -0.455 0.000 0.769 70 S HN 0.417 nan 8.310 nan 0.000 0.533 71 Y N 1.244 121.499 120.300 -0.075 0.000 2.479 71 Y HA 0.474 5.024 4.550 -0.001 0.000 0.283 71 Y C 1.401 177.261 175.900 -0.067 0.000 1.109 71 Y CA -0.326 57.739 58.100 -0.058 0.000 1.239 71 Y CB 0.127 38.560 38.460 -0.044 0.000 1.108 71 Y HN 0.330 nan 8.280 nan 0.000 0.548 72 Q N -1.280 118.541 119.800 0.035 0.000 2.687 72 Q HA 0.276 4.615 4.340 -0.001 0.000 0.295 72 Q C -1.339 174.641 176.000 -0.034 0.000 0.920 72 Q CA -0.858 54.948 55.803 0.005 0.000 0.766 72 Q CB 2.438 31.190 28.738 0.024 0.000 1.467 72 Q HN 0.070 nan 8.270 nan 0.000 0.415 73 M N 1.804 121.420 119.600 0.026 0.000 2.239 73 M HA 0.231 4.711 4.480 -0.001 0.000 0.348 73 M C -1.065 175.325 176.300 0.149 0.000 1.239 73 M CA 0.561 55.915 55.300 0.091 0.000 1.114 73 M CB 0.312 32.977 32.600 0.108 0.000 1.641 73 M HN 0.389 nan 8.290 nan 0.000 0.453 74 R N 2.744 123.316 120.500 0.120 0.000 2.725 74 R HA 0.508 4.847 4.340 -0.001 0.000 0.277 74 R C -0.529 175.728 176.300 -0.071 0.000 0.987 74 R CA -0.671 55.443 56.100 0.023 0.000 0.901 74 R CB 1.398 31.657 30.300 -0.067 0.000 1.207 74 R HN 0.847 nan 8.270 nan 0.000 0.463 75 T N -3.089 111.275 114.554 -0.316 0.000 2.862 75 T HA 0.162 4.511 4.350 -0.001 0.000 0.276 75 T C 1.134 175.746 174.700 -0.146 0.000 0.974 75 T CA -0.680 61.174 62.100 -0.410 0.000 0.966 75 T CB 1.517 70.015 68.868 -0.615 0.000 1.072 75 T HN 0.678 nan 8.240 nan 0.000 0.538 76 E N 0.286 120.422 120.200 -0.107 0.000 2.072 76 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 76 E C 2.106 178.687 176.600 -0.031 0.000 0.985 76 E CA 1.461 57.840 56.400 -0.035 0.000 0.801 76 E CB -0.318 29.369 29.700 -0.022 0.000 0.750 76 E HN 0.765 nan 8.360 nan 0.000 0.452 77 S N 0.238 115.895 115.700 -0.070 0.000 2.469 77 S HA -0.147 4.322 4.470 -0.001 0.000 0.238 77 S C 1.370 175.952 174.600 -0.030 0.000 0.998 77 S CA 1.228 59.395 58.200 -0.056 0.000 0.957 77 S CB -0.101 63.048 63.200 -0.085 0.000 0.764 77 S HN 0.248 nan 8.310 nan 0.000 0.514 78 D N 1.675 122.064 120.400 -0.019 0.000 2.137 78 D HA 0.064 4.703 4.640 -0.001 0.000 0.202 78 D C 1.973 178.360 176.300 0.144 0.000 0.970 78 D CA 0.687 54.732 54.000 0.075 0.000 0.837 78 D CB -0.172 40.693 40.800 0.109 0.000 0.981 78 D HN 0.340 nan 8.370 nan 0.000 0.475 79 I N 0.864 121.515 120.570 0.135 0.000 2.252 79 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 79 I C 2.536 178.676 176.117 0.039 0.000 1.102 79 I CA 0.642 62.021 61.300 0.132 0.000 1.385 79 I CB -1.104 36.966 38.000 0.116 0.000 1.064 79 I HN -0.095 nan 8.210 nan 0.000 0.414 80 V N 1.114 121.043 119.914 0.025 0.000 2.295 80 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 80 V C 2.627 178.713 176.094 -0.013 0.000 1.049 80 V CA 1.981 64.286 62.300 0.008 0.000 1.024 80 V CB -0.726 31.098 31.823 0.001 0.000 0.648 80 V HN 0.393 nan 8.190 nan 0.000 0.447 81 K N -0.315 120.075 120.400 -0.018 0.000 2.147 81 K HA -0.202 4.118 4.320 -0.001 0.000 0.205 81 K C 2.332 178.891 176.600 -0.067 0.000 1.049 81 K CA 1.213 57.481 56.287 -0.032 0.000 0.936 81 K CB -0.067 32.421 32.500 -0.019 0.000 0.722 81 K HN 0.173 nan 8.250 nan 0.000 0.446 82 K N 0.803 121.136 120.400 -0.111 0.000 2.062 82 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 82 K C 2.048 178.550 176.600 -0.164 0.000 1.051 82 K CA 0.950 57.088 56.287 -0.249 0.000 0.941 82 K CB -0.117 32.046 32.500 -0.562 0.000 0.719 82 K HN 0.204 nan 8.250 nan 0.000 0.440 83 L N 0.727 121.899 121.223 -0.085 0.000 2.093 83 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 83 L C 2.394 179.251 176.870 -0.023 0.000 1.085 83 L CA 1.253 56.076 54.840 -0.029 0.000 0.755 83 L CB -0.233 41.840 42.059 0.023 0.000 0.904 83 L HN 0.093 nan 8.230 nan 0.000 0.435 84 K N -0.086 120.295 120.400 -0.030 0.000 2.057 84 K HA -0.234 4.086 4.320 -0.001 0.000 0.206 84 K C 2.010 178.588 176.600 -0.036 0.000 1.050 84 K CA 1.414 57.684 56.287 -0.028 0.000 0.935 84 K CB -0.108 32.376 32.500 -0.027 0.000 0.715 84 K HN 0.281 nan 8.250 nan 0.000 0.439 85 E N 1.427 121.595 120.200 -0.054 0.000 2.085 85 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 85 E C 1.441 178.014 176.600 -0.046 0.000 0.994 85 E CA 1.254 57.620 56.400 -0.056 0.000 0.801 85 E CB -0.052 29.598 29.700 -0.083 0.000 0.743 85 E HN 0.447 nan 8.360 nan 0.000 0.453 86 I N -1.471 119.071 120.570 -0.047 0.000 3.864 86 I HA 0.207 4.376 4.170 -0.001 0.000 0.326 86 I C -0.362 175.751 176.117 -0.006 0.000 1.444 86 I CA -0.175 61.110 61.300 -0.026 0.000 1.195 86 I CB -0.170 37.814 38.000 -0.026 0.000 1.124 86 I HN -0.101 nan 8.210 nan 0.000 0.407 87 D N 2.246 122.638 120.400 -0.012 0.000 2.802 87 D HA -0.172 4.468 4.640 -0.001 0.000 0.229 87 D C -0.259 176.043 176.300 0.002 0.000 1.203 87 D CA 0.939 54.933 54.000 -0.011 0.000 0.712 87 D CB -0.563 40.230 40.800 -0.012 0.000 0.973 87 D HN 0.540 nan 8.370 nan 0.000 0.407 88 T N 2.251 116.815 114.554 0.015 0.000 2.856 88 T HA 0.442 4.791 4.350 -0.001 0.000 0.292 88 T C -2.075 172.601 174.700 -0.040 0.000 0.980 88 T CA -1.142 60.993 62.100 0.058 0.000 1.091 88 T CB 1.398 70.339 68.868 0.121 0.000 0.936 88 T HN 0.079 nan 8.240 nan 0.000 0.503 89 P HA 0.061 nan 4.420 nan 0.000 0.264 89 P C 0.677 177.776 177.300 -0.334 0.000 1.183 89 P CA 0.058 62.900 63.100 -0.430 0.000 0.763 89 P CB 0.523 31.615 31.700 -1.014 0.000 0.807 90 E N 3.252 123.324 120.200 -0.214 0.000 2.265 90 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 90 E C 1.407 177.951 176.600 -0.093 0.000 0.996 90 E CA 1.212 57.544 56.400 -0.113 0.000 0.832 90 E CB -0.226 29.425 29.700 -0.083 0.000 0.756 90 E HN 0.489 nan 8.360 nan 0.000 0.491 91 E N -0.712 119.377 120.200 -0.185 0.000 2.427 91 E HA -0.125 4.224 4.350 -0.001 0.000 0.196 91 E C 0.905 177.591 176.600 0.143 0.000 1.028 91 E CA 0.403 56.766 56.400 -0.062 0.000 0.864 91 E CB -0.271 29.375 29.700 -0.090 0.000 0.813 91 E HN 0.292 nan 8.360 nan 0.000 0.514 92 F N 1.030 120.989 119.950 0.014 0.000 2.619 92 F HA 0.098 4.625 4.527 -0.000 0.000 0.293 92 F C 2.300 178.118 175.800 0.029 0.000 1.119 92 F CA -0.607 57.407 58.000 0.023 0.000 1.445 92 F CB -0.823 38.195 39.000 0.030 0.000 1.119 92 F HN -0.164 nan 8.300 nan 0.000 0.573 93 V N 0.371 120.401 119.914 0.194 0.000 2.214 93 V HA -0.328 3.792 4.120 -0.001 0.000 0.247 93 V C 2.528 178.684 176.094 0.102 0.000 1.051 93 V CA 2.420 64.792 62.300 0.121 0.000 1.003 93 V CB -0.668 31.193 31.823 0.063 0.000 0.635 93 V HN 0.155 nan 8.190 nan 0.000 0.447 94 E N 0.243 120.491 120.200 0.080 0.000 2.085 94 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 94 E C 0.023 176.663 176.600 0.067 0.000 0.994 94 E CA 2.042 58.479 56.400 0.062 0.000 0.801 94 E CB -1.404 28.324 29.700 0.046 0.000 0.743 94 E HN 0.490 nan 8.360 nan 0.000 0.453 95 P HA -0.090 nan 4.420 nan 0.000 0.216 95 P C 1.278 178.608 177.300 0.050 0.000 1.153 95 P CA 1.182 64.314 63.100 0.054 0.000 0.848 95 P CB 0.003 31.740 31.700 0.063 0.000 0.787 96 I N -1.387 119.238 120.570 0.091 0.000 2.252 96 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 96 I C 2.244 178.452 176.117 0.152 0.000 1.102 96 I CA 1.215 62.602 61.300 0.144 0.000 1.385 96 I CB -0.537 37.578 38.000 0.190 0.000 1.064 96 I HN -0.097 nan 8.210 nan 0.000 0.414 97 L N 0.598 121.887 121.223 0.110 0.000 2.046 97 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 97 L C 2.644 179.562 176.870 0.080 0.000 1.077 97 L CA 1.503 56.398 54.840 0.091 0.000 0.747 97 L CB -0.593 41.505 42.059 0.065 0.000 0.896 97 L HN 0.254 nan 8.230 nan 0.000 0.432 98 K N 0.823 121.260 120.400 0.062 0.000 2.026 98 K HA -0.250 4.069 4.320 -0.001 0.000 0.208 98 K C 2.248 178.874 176.600 0.044 0.000 1.048 98 K CA 1.621 57.934 56.287 0.043 0.000 0.929 98 K CB 0.018 32.534 32.500 0.026 0.000 0.713 98 K HN 0.089 nan 8.250 nan 0.000 0.439 99 K N 0.695 121.119 120.400 0.041 0.000 2.057 99 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 99 K C 2.129 178.807 176.600 0.131 0.000 1.049 99 K CA 1.165 57.462 56.287 0.016 0.000 0.931 99 K CB -0.052 32.367 32.500 -0.134 0.000 0.714 99 K HN 0.143 nan 8.250 nan 0.000 0.440 100 L N 0.369 121.729 121.223 0.228 0.000 2.093 100 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 100 L C 2.829 179.774 176.870 0.125 0.000 1.085 100 L CA 1.083 56.062 54.840 0.230 0.000 0.755 100 L CB -0.330 41.838 42.059 0.182 0.000 0.904 100 L HN 0.224 nan 8.230 nan 0.000 0.435 101 R N 0.059 120.615 120.500 0.094 0.000 2.073 101 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 101 R C 2.274 178.606 176.300 0.055 0.000 1.134 101 R CA 1.429 57.567 56.100 0.065 0.000 0.952 101 R CB -0.499 29.832 30.300 0.052 0.000 0.850 101 R HN 0.401 nan 8.270 nan 0.000 0.433 102 G N -0.010 108.820 108.800 0.050 0.000 2.450 102 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.220 102 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.220 102 G C 1.159 176.084 174.900 0.043 0.000 1.130 102 G CA 0.319 45.440 45.100 0.035 0.000 0.760 102 G HN 0.299 nan 8.290 nan 0.000 0.557 103 Q N -0.531 119.309 119.800 0.067 0.000 2.403 103 Q HA 0.095 4.434 4.340 -0.001 0.000 0.203 103 Q C 0.676 176.713 176.000 0.061 0.000 0.932 103 Q CA 0.054 55.900 55.803 0.072 0.000 0.945 103 Q CB 0.401 29.210 28.738 0.118 0.000 1.045 103 Q HN 0.482 nan 8.270 nan 0.000 0.511 104 Q N 0.209 120.043 119.800 0.056 0.000 2.439 104 Q HA -0.173 4.167 4.340 -0.001 0.000 0.325 104 Q C -0.132 175.897 176.000 0.048 0.000 1.372 104 Q CA 0.337 56.170 55.803 0.049 0.000 0.909 104 Q CB -1.551 27.210 28.738 0.038 0.000 1.167 104 Q HN 0.451 nan 8.270 nan 0.000 0.418 105 L N -0.244 121.011 121.223 0.054 0.000 2.585 105 L HA 0.274 4.613 4.340 -0.001 0.000 0.226 105 L C 0.998 177.891 176.870 0.039 0.000 1.113 105 L CA 0.248 55.110 54.840 0.037 0.000 0.876 105 L CB 0.005 42.081 42.059 0.028 0.000 1.072 105 L HN 0.465 nan 8.230 nan 0.000 0.468 106 I N -4.089 116.513 120.570 0.052 0.000 2.647 106 I HA 0.647 4.817 4.170 -0.001 0.000 0.295 106 I C -1.560 174.597 176.117 0.066 0.000 1.078 106 I CA -0.663 60.671 61.300 0.056 0.000 1.048 106 I CB 2.510 40.540 38.000 0.051 0.000 1.239 106 I HN -0.263 nan 8.210 nan 0.000 0.421 107 D N 3.836 124.287 120.400 0.086 0.000 2.318 107 D HA 0.196 4.836 4.640 -0.001 0.000 0.233 107 D C -0.223 176.166 176.300 0.148 0.000 1.348 107 D CA -0.191 53.873 54.000 0.108 0.000 0.983 107 D CB 1.434 42.300 40.800 0.110 0.000 1.416 107 D HN 0.595 nan 8.370 nan 0.000 0.558 108 D N 0.314 120.786 120.400 0.120 0.000 2.219 108 D HA -0.144 4.495 4.640 -0.001 0.000 0.205 108 D C 1.539 177.946 176.300 0.178 0.000 0.970 108 D CA 0.712 54.784 54.000 0.120 0.000 0.851 108 D CB 0.098 40.926 40.800 0.048 0.000 0.943 108 D HN 0.569 nan 8.370 nan 0.000 0.488 109 H N 0.246 119.373 119.070 0.094 0.000 2.395 109 H HA 0.092 4.647 4.556 -0.001 0.000 0.299 109 H C 1.743 177.133 175.328 0.103 0.000 1.070 109 H CA 1.484 57.585 56.048 0.088 0.000 1.356 109 H CB 0.284 30.082 29.762 0.061 0.000 1.401 109 H HN 0.088 nan 8.280 nan 0.000 0.524 110 A N -0.023 122.941 122.820 0.240 0.000 1.970 110 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 110 A C 2.271 179.926 177.584 0.119 0.000 1.170 110 A CA 0.852 52.989 52.037 0.167 0.000 0.645 110 A CB -0.977 18.112 19.000 0.148 0.000 0.816 110 A HN 0.572 nan 8.150 nan 0.000 0.447 111 Y N 0.593 120.924 120.300 0.051 0.000 2.133 111 Y HA -0.080 4.470 4.550 -0.001 0.000 0.287 111 Y C 2.661 178.598 175.900 0.063 0.000 1.134 111 Y CA 1.493 59.624 58.100 0.053 0.000 1.133 111 Y CB -0.370 38.115 38.460 0.041 0.000 0.987 111 Y HN 0.308 nan 8.280 nan 0.000 0.502 112 A N 0.554 123.526 122.820 0.253 0.000 1.908 112 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 112 A C 2.375 180.004 177.584 0.076 0.000 1.181 112 A CA 2.038 54.176 52.037 0.168 0.000 0.627 112 A CB -1.540 17.499 19.000 0.065 0.000 0.818 112 A HN 0.630 nan 8.150 nan 0.000 0.445 113 A N -0.692 122.119 122.820 -0.015 0.000 1.902 113 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 113 A C 2.444 180.010 177.584 -0.030 0.000 1.181 113 A CA 2.071 54.091 52.037 -0.027 0.000 0.623 113 A CB -0.864 18.114 19.000 -0.036 0.000 0.818 113 A HN 0.458 nan 8.150 nan 0.000 0.443 114 S N -1.812 113.851 115.700 -0.063 0.000 2.383 114 S HA -0.139 4.331 4.470 -0.001 0.000 0.227 114 S C 1.798 176.318 174.600 -0.133 0.000 1.026 114 S CA 1.363 59.495 58.200 -0.114 0.000 0.981 114 S CB -0.522 62.577 63.200 -0.168 0.000 0.818 114 S HN 0.687 nan 8.310 nan 0.000 0.472 115 Y N 2.349 122.493 120.300 -0.261 0.000 2.145 115 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 115 Y C 2.218 178.057 175.900 -0.101 0.000 1.145 115 Y CA 1.199 59.179 58.100 -0.200 0.000 1.148 115 Y CB -0.567 37.821 38.460 -0.120 0.000 0.981 115 Y HN 0.012 nan 8.280 nan 0.000 0.507 116 V N 0.829 120.760 119.914 0.027 0.000 2.295 116 V HA -0.312 3.808 4.120 -0.001 0.000 0.246 116 V C 2.490 178.478 176.094 -0.176 0.000 1.049 116 V CA 2.229 64.506 62.300 -0.038 0.000 1.024 116 V CB -0.781 31.082 31.823 0.067 0.000 0.648 116 V HN 0.292 nan 8.190 nan 0.000 0.447 117 R N 0.864 121.277 120.500 -0.146 0.000 2.096 117 R HA -0.170 4.170 4.340 -0.001 0.000 0.240 117 R C 2.239 178.424 176.300 -0.191 0.000 1.139 117 R CA 2.636 58.641 56.100 -0.159 0.000 0.952 117 R CB -1.483 28.749 30.300 -0.113 0.000 0.854 117 R HN 0.515 nan 8.270 nan 0.000 0.436 118 T N 1.049 115.472 114.554 -0.218 0.000 2.788 118 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 118 T C 1.680 176.221 174.700 -0.266 0.000 1.044 118 T CA 1.482 63.446 62.100 -0.227 0.000 1.139 118 T CB -0.115 68.606 68.868 -0.246 0.000 0.867 118 T HN 0.093 nan 8.240 nan 0.000 0.454 119 M N 0.655 120.036 119.600 -0.364 0.000 2.132 119 M HA 0.105 4.584 4.480 -0.001 0.000 0.263 119 M C 2.276 178.452 176.300 -0.207 0.000 1.065 119 M CA 1.187 56.298 55.300 -0.314 0.000 1.122 119 M CB -1.120 31.276 32.600 -0.341 0.000 1.365 119 M HN 0.272 nan 8.290 nan 0.000 0.411 120 I N -0.029 120.387 120.570 -0.257 0.000 2.454 120 I HA -0.317 3.852 4.170 -0.001 0.000 0.254 120 I C 1.642 177.660 176.117 -0.165 0.000 1.156 120 I CA 1.152 62.288 61.300 -0.272 0.000 1.433 120 I CB -0.443 37.338 38.000 -0.366 0.000 1.082 120 I HN 0.456 nan 8.210 nan 0.000 0.432 121 N N -0.634 117.977 118.700 -0.148 0.000 2.415 121 N HA -0.066 4.674 4.740 -0.001 0.000 0.176 121 N C 1.241 176.701 175.510 -0.083 0.000 1.042 121 N CA 1.380 54.367 53.050 -0.105 0.000 0.902 121 N CB 0.325 38.750 38.487 -0.102 0.000 0.986 121 N HN 0.373 nan 8.380 nan 0.000 0.447 122 T N -4.095 110.404 114.554 -0.093 0.000 3.087 122 T HA 0.237 4.586 4.350 -0.001 0.000 0.283 122 T C -0.311 174.357 174.700 -0.053 0.000 0.956 122 T CA -0.453 61.606 62.100 -0.069 0.000 0.894 122 T CB 0.823 69.644 68.868 -0.077 0.000 1.160 122 T HN -0.196 nan 8.240 nan 0.000 0.532 123 D N 0.321 120.691 120.400 -0.050 0.000 2.592 123 D HA 0.525 5.164 4.640 -0.001 0.000 0.263 123 D C -0.634 175.698 176.300 0.053 0.000 1.132 123 D CA -0.681 53.313 54.000 -0.011 0.000 0.996 123 D CB 2.298 43.074 40.800 -0.040 0.000 1.442 123 D HN 0.096 nan 8.370 nan 0.000 0.486 124 L N 1.240 122.523 121.223 0.100 0.000 3.255 124 L HA 0.291 4.631 4.340 -0.001 0.000 0.293 124 L C 0.143 177.175 176.870 0.269 0.000 1.302 124 L CA -0.210 54.750 54.840 0.200 0.000 0.977 124 L CB 0.412 42.567 42.059 0.160 0.000 1.390 124 L HN -0.081 nan 8.230 nan 0.000 0.588 125 K N 0.379 120.890 120.400 0.185 0.000 2.098 125 K HA 0.611 4.931 4.320 -0.001 0.000 0.261 125 K C 0.490 177.005 176.600 -0.142 0.000 0.987 125 K CA -0.458 55.864 56.287 0.058 0.000 0.916 125 K CB 1.946 34.462 32.500 0.027 0.000 1.039 125 K HN 0.138 nan 8.250 nan 0.000 0.455 126 G N 1.152 109.532 108.800 -0.700 0.000 2.511 126 G HA2 0.235 4.194 3.960 -0.001 0.000 0.316 126 G HA3 0.235 4.194 3.960 -0.001 0.000 0.316 126 G C -2.024 172.304 174.900 -0.954 0.000 1.210 126 G CA -1.523 42.676 45.100 -1.500 0.000 0.969 126 G HN 0.271 nan 8.290 nan 0.000 0.492 127 P HA -0.112 nan 4.420 nan 0.000 0.216 127 P C 2.103 179.209 177.300 -0.324 0.000 1.153 127 P CA 1.939 64.645 63.100 -0.657 0.000 0.858 127 P CB 0.086 31.448 31.700 -0.563 0.000 0.789 128 G N -0.585 108.033 108.800 -0.302 0.000 2.469 128 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 128 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 128 G C 1.418 176.252 174.900 -0.109 0.000 1.150 128 G CA 0.718 45.720 45.100 -0.164 0.000 0.763 128 G HN 0.179 nan 8.290 nan 0.000 0.561 129 I N 0.982 121.473 120.570 -0.132 0.000 2.406 129 I HA 0.017 4.187 4.170 -0.001 0.000 0.249 129 I C 2.537 178.678 176.117 0.039 0.000 1.122 129 I CA 0.022 61.299 61.300 -0.039 0.000 1.431 129 I CB -0.124 37.849 38.000 -0.044 0.000 1.087 129 I HN 0.086 nan 8.210 nan 0.000 0.424 130 I N 0.036 120.618 120.570 0.019 0.000 2.179 130 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 130 I C 2.598 178.797 176.117 0.136 0.000 1.088 130 I CA 1.316 62.711 61.300 0.159 0.000 1.357 130 I CB -1.186 36.919 38.000 0.174 0.000 1.051 130 I HN 0.283 nan 8.210 nan 0.000 0.409 131 R N 0.896 121.423 120.500 0.044 0.000 2.091 131 R HA -0.243 4.096 4.340 -0.001 0.000 0.238 131 R C 2.364 178.678 176.300 0.024 0.000 1.136 131 R CA 1.881 57.996 56.100 0.026 0.000 0.959 131 R CB -0.224 30.069 30.300 -0.013 0.000 0.856 131 R HN 0.441 nan 8.270 nan 0.000 0.437 132 Q N -0.852 118.964 119.800 0.026 0.000 2.119 132 Q HA -0.246 4.093 4.340 -0.001 0.000 0.201 132 Q C 1.845 177.861 176.000 0.027 0.000 0.972 132 Q CA 1.987 57.801 55.803 0.019 0.000 0.847 132 Q CB -0.117 28.633 28.738 0.020 0.000 0.903 132 Q HN 0.535 nan 8.270 nan 0.000 0.433 133 H N -0.209 118.852 119.070 -0.014 0.000 2.357 133 H HA -0.024 4.531 4.556 -0.001 0.000 0.301 133 H C 1.774 177.031 175.328 -0.119 0.000 1.082 133 H CA 1.652 57.675 56.048 -0.042 0.000 1.342 133 H CB 0.044 29.811 29.762 0.009 0.000 1.389 133 H HN 0.236 nan 8.280 nan 0.000 0.511 134 L N -0.385 120.825 121.223 -0.021 0.000 2.217 134 L HA -0.058 4.282 4.340 -0.001 0.000 0.211 134 L C 2.571 179.384 176.870 -0.095 0.000 1.107 134 L CA 0.811 55.598 54.840 -0.088 0.000 0.783 134 L CB -0.224 41.826 42.059 -0.016 0.000 0.919 134 L HN 0.225 nan 8.230 nan 0.000 0.442 135 R N -0.203 120.256 120.500 -0.069 0.000 2.096 135 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 135 R C 2.269 178.511 176.300 -0.097 0.000 1.127 135 R CA 1.269 57.331 56.100 -0.063 0.000 0.968 135 R CB -0.164 30.111 30.300 -0.042 0.000 0.861 135 R HN 0.454 nan 8.270 nan 0.000 0.440 136 Q N 0.048 119.762 119.800 -0.143 0.000 2.291 136 Q HA -0.067 4.272 4.340 -0.001 0.000 0.205 136 Q C 1.225 177.107 176.000 -0.197 0.000 0.970 136 Q CA 0.768 56.468 55.803 -0.171 0.000 0.876 136 Q CB 0.254 28.860 28.738 -0.220 0.000 0.935 136 Q HN 0.057 nan 8.270 nan 0.000 0.455 137 K N -0.468 119.792 120.400 -0.233 0.000 2.505 137 K HA 0.067 4.387 4.320 -0.001 0.000 0.192 137 K C 0.848 177.350 176.600 -0.163 0.000 1.025 137 K CA 0.677 56.830 56.287 -0.223 0.000 1.086 137 K CB 0.666 33.010 32.500 -0.261 0.000 0.840 137 K HN 0.362 nan 8.250 nan 0.000 0.514 138 G N 1.777 110.505 108.800 -0.120 0.000 2.136 138 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.242 138 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.242 138 G C 0.147 175.010 174.900 -0.063 0.000 0.989 138 G CA -0.133 44.917 45.100 -0.083 0.000 0.682 138 G HN 0.287 nan 8.290 nan 0.000 0.522 139 I N 1.551 122.084 120.570 -0.062 0.000 2.395 139 I HA 0.482 4.651 4.170 -0.001 0.000 0.289 139 I C 1.497 177.607 176.117 -0.011 0.000 1.023 139 I CA -0.285 60.998 61.300 -0.029 0.000 1.350 139 I CB 1.070 39.058 38.000 -0.021 0.000 1.409 139 I HN 0.137 nan 8.210 nan 0.000 0.507 140 G N 3.912 112.716 108.800 0.007 0.000 2.699 140 G HA2 0.022 3.981 3.960 -0.001 0.000 0.246 140 G HA3 0.022 3.981 3.960 -0.001 0.000 0.246 140 G C 0.746 175.656 174.900 0.017 0.000 1.219 140 G CA -0.287 44.821 45.100 0.014 0.000 0.866 140 G HN 0.711 nan 8.290 nan 0.000 0.572 141 E N 0.048 120.258 120.200 0.016 0.000 2.150 141 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 141 E C 2.891 179.509 176.600 0.030 0.000 0.985 141 E CA 1.415 57.825 56.400 0.018 0.000 0.814 141 E CB -0.303 29.405 29.700 0.013 0.000 0.752 141 E HN 0.541 nan 8.360 nan 0.000 0.466 142 S N 1.273 116.998 115.700 0.041 0.000 2.355 142 S HA -0.146 4.323 4.470 -0.001 0.000 0.222 142 S C 1.553 176.201 174.600 0.080 0.000 1.031 142 S CA 1.206 59.443 58.200 0.061 0.000 0.993 142 S CB -0.196 63.045 63.200 0.068 0.000 0.859 142 S HN 0.022 nan 8.310 nan 0.000 0.453 143 D N 1.543 121.992 120.400 0.082 0.000 2.219 143 D HA 0.108 4.748 4.640 -0.001 0.000 0.205 143 D C 1.850 178.134 176.300 -0.027 0.000 0.970 143 D CA 0.756 54.784 54.000 0.046 0.000 0.851 143 D CB -0.304 40.532 40.800 0.060 0.000 0.943 143 D HN 0.473 nan 8.370 nan 0.000 0.488 144 I N 0.953 121.530 120.570 0.011 0.000 2.286 144 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 144 I C 1.798 177.930 176.117 0.026 0.000 1.104 144 I CA 0.857 62.167 61.300 0.018 0.000 1.397 144 I CB 0.015 38.027 38.000 0.021 0.000 1.072 144 I HN -0.171 nan 8.210 nan 0.000 0.417 145 D N 0.931 121.349 120.400 0.030 0.000 2.117 145 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 145 D C 1.717 178.043 176.300 0.044 0.000 0.987 145 D CA 1.242 55.265 54.000 0.038 0.000 0.829 145 D CB -0.376 40.447 40.800 0.038 0.000 0.961 145 D HN 0.280 nan 8.370 nan 0.000 0.460 146 D N 0.725 121.149 120.400 0.041 0.000 2.104 146 D HA -0.114 4.525 4.640 -0.001 0.000 0.194 146 D C 2.027 178.333 176.300 0.009 0.000 0.994 146 D CA 1.353 55.381 54.000 0.047 0.000 0.830 146 D CB -0.329 40.529 40.800 0.097 0.000 0.959 146 D HN 0.152 nan 8.370 nan 0.000 0.452 147 A N 0.390 123.191 122.820 -0.031 0.000 1.930 147 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 147 A C 1.930 179.557 177.584 0.072 0.000 1.175 147 A CA 0.733 52.768 52.037 -0.003 0.000 0.627 147 A CB -0.469 18.533 19.000 0.005 0.000 0.815 147 A HN 0.148 nan 8.150 nan 0.000 0.443 148 L N -0.241 121.040 121.223 0.096 0.000 2.622 148 L HA -0.005 4.334 4.340 -0.001 0.000 0.233 148 L C 2.329 179.294 176.870 0.158 0.000 1.156 148 L CA 1.711 56.647 54.840 0.159 0.000 0.866 148 L CB -1.314 40.804 42.059 0.099 0.000 0.980 148 L HN 0.398 nan 8.230 nan 0.000 0.448 149 T N -1.366 113.250 114.554 0.103 0.000 2.951 149 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 149 T C 1.722 176.476 174.700 0.091 0.000 1.073 149 T CA 1.035 63.189 62.100 0.091 0.000 1.134 149 T CB 0.118 69.026 68.868 0.067 0.000 0.884 149 T HN 0.482 nan 8.240 nan 0.000 0.479 150 Q N -0.578 119.265 119.800 0.073 0.000 2.291 150 Q HA 0.060 4.399 4.340 -0.001 0.000 0.205 150 Q C 0.541 176.554 176.000 0.021 0.000 0.970 150 Q CA 0.537 56.349 55.803 0.016 0.000 0.876 150 Q CB -0.116 28.594 28.738 -0.047 0.000 0.935 150 Q HN 0.510 nan 8.270 nan 0.000 0.455 151 F N 2.166 122.127 119.950 0.018 0.000 2.661 151 F HA 0.053 4.580 4.527 -0.001 0.000 0.356 151 F C 0.749 176.573 175.800 0.041 0.000 1.244 151 F CA -0.360 57.657 58.000 0.028 0.000 1.290 151 F CB 0.370 39.380 39.000 0.017 0.000 1.677 151 F HN -0.134 nan 8.300 nan 0.000 0.649 152 T N 2.749 117.434 114.554 0.218 0.000 2.828 152 T HA 0.124 4.474 4.350 -0.001 0.000 0.290 152 T C -1.370 173.446 174.700 0.193 0.000 1.019 152 T CA -1.606 60.590 62.100 0.160 0.000 1.031 152 T CB 1.348 70.269 68.868 0.089 0.000 1.001 152 T HN 0.164 nan 8.240 nan 0.000 0.531 153 P HA -0.014 nan 4.420 nan 0.000 0.218 153 P C 0.946 178.319 177.300 0.122 0.000 1.149 153 P CA 0.947 64.128 63.100 0.135 0.000 0.817 153 P CB 0.158 31.911 31.700 0.089 0.000 0.785 154 E N -0.792 119.462 120.200 0.091 0.000 2.077 154 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 154 E C 1.984 178.633 176.600 0.081 0.000 0.989 154 E CA 0.993 57.432 56.400 0.066 0.000 0.800 154 E CB -1.278 28.447 29.700 0.041 0.000 0.746 154 E HN 0.032 nan 8.360 nan 0.000 0.452 155 V N 1.065 121.040 119.914 0.101 0.000 2.358 155 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 155 V C 2.269 178.505 176.094 0.237 0.000 1.047 155 V CA 1.808 64.162 62.300 0.091 0.000 1.035 155 V CB -0.499 31.316 31.823 -0.012 0.000 0.658 155 V HN 0.267 nan 8.190 nan 0.000 0.452 156 Q N -0.193 119.836 119.800 0.382 0.000 2.030 156 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 156 Q C 2.422 178.568 176.000 0.244 0.000 0.986 156 Q CA 1.924 58.041 55.803 0.523 0.000 0.843 156 Q CB -0.415 28.583 28.738 0.434 0.000 0.904 156 Q HN 0.662 nan 8.270 nan 0.000 0.420 157 A N 0.917 123.812 122.820 0.126 0.000 1.972 157 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 157 A C 2.001 179.589 177.584 0.007 0.000 1.169 157 A CA 1.273 53.323 52.037 0.022 0.000 0.635 157 A CB -0.345 18.669 19.000 0.024 0.000 0.810 157 A HN 0.240 nan 8.150 nan 0.000 0.446 158 E N 0.461 120.690 120.200 0.049 0.000 2.047 158 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 158 E C 1.957 178.579 176.600 0.037 0.000 0.987 158 E CA 1.171 57.591 56.400 0.034 0.000 0.799 158 E CB -0.320 29.401 29.700 0.036 0.000 0.752 158 E HN 0.641 nan 8.360 nan 0.000 0.449 159 L N -0.010 121.271 121.223 0.097 0.000 2.217 159 L HA -0.058 4.281 4.340 -0.001 0.000 0.211 159 L C 2.560 179.429 176.870 -0.002 0.000 1.107 159 L CA 0.877 55.799 54.840 0.137 0.000 0.783 159 L CB -0.426 41.852 42.059 0.365 0.000 0.919 159 L HN 0.073 nan 8.230 nan 0.000 0.442 160 A N 0.279 122.956 122.820 -0.239 0.000 1.930 160 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 160 A C 2.313 179.779 177.584 -0.198 0.000 1.176 160 A CA 1.110 52.821 52.037 -0.543 0.000 0.632 160 A CB -0.172 18.340 19.000 -0.813 0.000 0.819 160 A HN 0.254 nan 8.150 nan 0.000 0.445 161 K N -0.116 120.226 120.400 -0.095 0.000 2.026 161 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 161 K C 2.171 178.775 176.600 0.008 0.000 1.048 161 K CA 1.700 57.973 56.287 -0.023 0.000 0.929 161 K CB -0.128 32.362 32.500 -0.017 0.000 0.713 161 K HN 0.334 nan 8.250 nan 0.000 0.439 162 K N 1.612 122.014 120.400 0.003 0.000 2.009 162 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 162 K C 1.958 178.580 176.600 0.036 0.000 1.049 162 K CA 1.231 57.532 56.287 0.023 0.000 0.929 162 K CB -0.539 31.977 32.500 0.027 0.000 0.714 162 K HN 0.056 nan 8.250 nan 0.000 0.440 163 L N 0.433 121.672 121.223 0.027 0.000 2.017 163 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 163 L C 2.174 179.079 176.870 0.059 0.000 1.073 163 L CA 2.291 57.158 54.840 0.045 0.000 0.745 163 L CB -1.097 40.991 42.059 0.048 0.000 0.894 163 L HN 0.255 nan 8.230 nan 0.000 0.432 164 A N -0.448 122.409 122.820 0.062 0.000 1.908 164 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 164 A C 2.271 180.014 177.584 0.264 0.000 1.181 164 A CA 2.027 54.159 52.037 0.157 0.000 0.627 164 A CB -0.950 18.181 19.000 0.218 0.000 0.818 164 A HN 0.529 nan 8.150 nan 0.000 0.445 165 L N -0.860 120.476 121.223 0.188 0.000 2.141 165 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 165 L C 2.621 179.582 176.870 0.151 0.000 1.094 165 L CA 1.875 56.822 54.840 0.178 0.000 0.763 165 L CB -0.396 41.713 42.059 0.084 0.000 0.908 165 L HN 0.515 nan 8.230 nan 0.000 0.437 166 K N 0.668 121.127 120.400 0.098 0.000 2.155 166 K HA -0.101 4.219 4.320 -0.001 0.000 0.203 166 K C 2.074 178.694 176.600 0.034 0.000 1.052 166 K CA 0.840 57.157 56.287 0.052 0.000 0.948 166 K CB 0.114 32.633 32.500 0.032 0.000 0.728 166 K HN 0.246 nan 8.250 nan 0.000 0.448 167 L N -0.196 121.066 121.223 0.065 0.000 2.131 167 L HA -0.050 4.289 4.340 -0.001 0.000 0.206 167 L C 2.036 178.947 176.870 0.069 0.000 1.087 167 L CA 0.640 55.509 54.840 0.049 0.000 0.767 167 L CB -0.308 41.792 42.059 0.068 0.000 0.917 167 L HN 0.105 nan 8.230 nan 0.000 0.441 168 F N 0.383 120.390 119.950 0.096 0.000 2.293 168 F HA -0.133 4.394 4.527 -0.001 0.000 0.300 168 F C 2.774 178.606 175.800 0.054 0.000 1.086 168 F CA 1.239 59.297 58.000 0.096 0.000 1.375 168 F CB -0.223 38.821 39.000 0.074 0.000 1.045 168 F HN -0.049 nan 8.300 nan 0.000 0.516 169 R N 0.121 120.732 120.500 0.186 0.000 2.100 169 R HA -0.044 4.295 4.340 -0.001 0.000 0.220 169 R C 2.438 178.731 176.300 -0.011 0.000 1.091 169 R CA 0.776 56.926 56.100 0.084 0.000 0.986 169 R CB -0.191 30.139 30.300 0.050 0.000 0.888 169 R HN 0.106 nan 8.270 nan 0.000 0.444 170 R N -0.642 119.788 120.500 -0.117 0.000 2.115 170 R HA -0.122 4.217 4.340 -0.001 0.000 0.230 170 R C 0.239 176.268 176.300 -0.451 0.000 1.111 170 R CA 1.269 57.165 56.100 -0.339 0.000 0.976 170 R CB 0.097 30.068 30.300 -0.548 0.000 0.870 170 R HN 0.283 nan 8.270 nan 0.000 0.445 171 Y N 0.529 120.828 120.300 -0.001 0.000 2.751 171 Y HA 0.229 4.779 4.550 -0.001 0.000 0.289 171 Y C 1.026 176.941 175.900 0.024 0.000 1.110 171 Y CA -0.622 57.470 58.100 -0.014 0.000 1.251 171 Y CB 0.302 38.719 38.460 -0.071 0.000 1.178 171 Y HN 0.082 nan 8.280 nan 0.000 0.540 172 R N 0.005 120.588 120.500 0.137 0.000 2.293 172 R HA -0.130 4.210 4.340 -0.001 0.000 0.219 172 R C 1.157 177.520 176.300 0.105 0.000 1.091 172 R CA 1.557 57.738 56.100 0.134 0.000 1.004 172 R CB -0.378 29.977 30.300 0.092 0.000 0.865 172 R HN 0.302 nan 8.270 nan 0.000 0.469 173 N N 0.973 119.731 118.700 0.096 0.000 2.446 173 N HA -0.119 4.620 4.740 -0.001 0.000 0.179 173 N C -0.023 175.532 175.510 0.075 0.000 1.054 173 N CA 0.401 53.496 53.050 0.075 0.000 0.905 173 N CB 0.029 38.555 38.487 0.065 0.000 0.973 173 N HN 0.417 nan 8.380 nan 0.000 0.448 174 Q N 1.572 121.429 119.800 0.094 0.000 2.260 174 Q HA 0.367 4.707 4.340 -0.001 0.000 0.242 174 Q C -2.174 173.862 176.000 0.060 0.000 0.932 174 Q CA -1.909 53.933 55.803 0.064 0.000 0.891 174 Q CB 0.956 29.721 28.738 0.044 0.000 1.222 174 Q HN 0.241 nan 8.270 nan 0.000 0.453 175 P HA -0.049 nan 4.420 nan 0.000 0.272 175 P C 0.194 177.525 177.300 0.051 0.000 1.230 175 P CA -0.107 63.018 63.100 0.042 0.000 0.788 175 P CB 0.824 32.539 31.700 0.026 0.000 0.949 176 E N 1.649 121.886 120.200 0.063 0.000 2.241 176 E HA -0.297 4.052 4.350 -0.001 0.000 0.244 176 E C 1.870 178.514 176.600 0.073 0.000 1.070 176 E CA 1.927 58.375 56.400 0.081 0.000 0.998 176 E CB -0.832 28.905 29.700 0.062 0.000 0.879 176 E HN 0.549 nan 8.360 nan 0.000 0.501 177 R N 0.765 121.289 120.500 0.041 0.000 2.091 177 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 177 R C 2.569 178.860 176.300 -0.016 0.000 1.136 177 R CA 1.662 57.774 56.100 0.020 0.000 0.959 177 R CB -0.037 30.269 30.300 0.010 0.000 0.856 177 R HN 0.095 nan 8.270 nan 0.000 0.437 178 R N -0.434 120.051 120.500 -0.025 0.000 2.090 178 R HA -0.068 4.272 4.340 -0.001 0.000 0.228 178 R C 2.490 178.721 176.300 -0.114 0.000 1.110 178 R CA 1.321 57.378 56.100 -0.071 0.000 0.973 178 R CB -0.231 30.033 30.300 -0.060 0.000 0.869 178 R HN 0.213 nan 8.270 nan 0.000 0.440 179 R N 0.933 121.399 120.500 -0.057 0.000 2.073 179 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 179 R C 1.811 177.980 176.300 -0.218 0.000 1.134 179 R CA 1.579 57.632 56.100 -0.079 0.000 0.952 179 R CB 0.078 30.428 30.300 0.084 0.000 0.850 179 R HN 0.154 nan 8.270 nan 0.000 0.433 180 E N 0.832 120.982 120.200 -0.083 0.000 2.031 180 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 180 E C 2.067 178.504 176.600 -0.271 0.000 0.994 180 E CA 1.358 57.697 56.400 -0.102 0.000 0.800 180 E CB -0.437 29.346 29.700 0.139 0.000 0.752 180 E HN 0.544 nan 8.360 nan 0.000 0.447 181 Q N 0.702 120.380 119.800 -0.204 0.000 2.112 181 Q HA -0.200 4.140 4.340 -0.001 0.000 0.206 181 Q C 2.194 178.016 176.000 -0.296 0.000 0.987 181 Q CA 1.627 57.290 55.803 -0.232 0.000 0.858 181 Q CB -0.249 28.394 28.738 -0.158 0.000 0.905 181 Q HN -0.007 nan 8.270 nan 0.000 0.420 182 K N 0.558 120.755 120.400 -0.339 0.000 2.103 182 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 182 K C 1.781 178.152 176.600 -0.382 0.000 1.048 182 K CA 1.001 57.025 56.287 -0.438 0.000 0.930 182 K CB -0.186 31.889 32.500 -0.708 0.000 0.716 182 K HN 0.037 nan 8.250 nan 0.000 0.444 183 V N 0.727 120.388 119.914 -0.421 0.000 2.488 183 V HA -0.201 3.919 4.120 -0.001 0.000 0.246 183 V C 2.212 178.094 176.094 -0.352 0.000 1.046 183 V CA 1.631 63.703 62.300 -0.380 0.000 1.053 183 V CB -0.427 31.023 31.823 -0.621 0.000 0.679 183 V HN 0.381 nan 8.190 nan 0.000 0.458 184 Q N -0.239 119.249 119.800 -0.521 0.000 2.020 184 Q HA -0.273 4.067 4.340 -0.001 0.000 0.202 184 Q C 2.367 178.218 176.000 -0.249 0.000 0.982 184 Q CA 1.860 57.335 55.803 -0.547 0.000 0.838 184 Q CB -0.246 28.138 28.738 -0.590 0.000 0.899 184 Q HN 0.659 nan 8.270 nan 0.000 0.423 185 Q N -0.143 119.529 119.800 -0.213 0.000 2.084 185 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 185 Q C 2.190 178.144 176.000 -0.076 0.000 0.978 185 Q CA 1.239 56.965 55.803 -0.128 0.000 0.844 185 Q CB -0.311 28.344 28.738 -0.138 0.000 0.898 185 Q HN 0.510 nan 8.270 nan 0.000 0.426 186 G N 0.652 109.401 108.800 -0.085 0.000 2.440 186 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 186 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 186 G C 1.295 176.230 174.900 0.058 0.000 1.154 186 G CA 0.587 45.684 45.100 -0.005 0.000 0.767 186 G HN 0.149 nan 8.290 nan 0.000 0.552 187 L N 1.373 122.625 121.223 0.049 0.000 2.046 187 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 187 L C 3.359 180.374 176.870 0.242 0.000 1.077 187 L CA 2.309 57.255 54.840 0.176 0.000 0.747 187 L CB -0.872 41.230 42.059 0.072 0.000 0.896 187 L HN 0.459 nan 8.230 nan 0.000 0.432 188 T N -4.549 110.068 114.554 0.105 0.000 2.821 188 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 188 T C 1.774 176.500 174.700 0.044 0.000 1.046 188 T CA 1.539 63.684 62.100 0.075 0.000 1.139 188 T CB -0.959 67.922 68.868 0.022 0.000 0.871 188 T HN 0.454 nan 8.240 nan 0.000 0.454 189 T N -1.650 112.926 114.554 0.037 0.000 3.118 189 T HA 0.208 4.558 4.350 -0.001 0.000 0.260 189 T C 1.708 176.424 174.700 0.027 0.000 1.139 189 T CA 0.494 62.607 62.100 0.021 0.000 1.085 189 T CB -0.306 68.572 68.868 0.016 0.000 0.934 189 T HN 0.252 nan 8.240 nan 0.000 0.518 190 K N 0.490 120.929 120.400 0.065 0.000 2.404 190 K HA 0.425 4.745 4.320 -0.001 0.000 0.194 190 K C 1.444 177.946 176.600 -0.163 0.000 1.023 190 K CA 0.567 56.880 56.287 0.045 0.000 1.094 190 K CB -0.127 32.512 32.500 0.232 0.000 0.841 190 K HN 0.508 nan 8.250 nan 0.000 0.523 191 G N -0.291 108.418 108.800 -0.152 0.000 2.163 191 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.213 191 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.213 191 G C -0.280 174.391 174.900 -0.382 0.000 0.991 191 G CA -0.489 44.434 45.100 -0.295 0.000 0.653 191 G HN 0.139 nan 8.290 nan 0.000 0.518 192 F N 2.759 122.672 119.950 -0.062 0.000 2.404 192 F HA 0.598 5.124 4.527 -0.001 0.000 0.345 192 F C 1.331 177.116 175.800 -0.025 0.000 1.110 192 F CA -0.206 57.763 58.000 -0.052 0.000 1.130 192 F CB 1.497 40.492 39.000 -0.008 0.000 1.129 192 F HN 0.248 nan 8.300 nan 0.000 0.500 193 S N 1.071 116.862 115.700 0.151 0.000 2.589 193 S HA 0.072 4.542 4.470 -0.001 0.000 0.265 193 S C 1.161 175.830 174.600 0.115 0.000 1.342 193 S CA -0.411 57.845 58.200 0.093 0.000 1.005 193 S CB 1.005 64.242 63.200 0.061 0.000 0.909 193 S HN 0.621 nan 8.310 nan 0.000 0.555 194 S N 1.681 117.431 115.700 0.083 0.000 2.370 194 S HA -0.142 4.327 4.470 -0.001 0.000 0.226 194 S C 2.132 176.800 174.600 0.113 0.000 1.033 194 S CA 1.512 59.767 58.200 0.092 0.000 1.011 194 S CB -0.900 62.338 63.200 0.063 0.000 0.852 194 S HN 0.989 nan 8.310 nan 0.000 0.457 195 S N 1.078 116.830 115.700 0.087 0.000 2.547 195 S HA 0.017 4.487 4.470 -0.001 0.000 0.235 195 S C 1.544 176.189 174.600 0.075 0.000 0.980 195 S CA 0.537 58.781 58.200 0.074 0.000 0.941 195 S CB -0.477 62.755 63.200 0.054 0.000 0.763 195 S HN 0.317 nan 8.310 nan 0.000 0.532 196 V N 0.081 120.058 119.914 0.104 0.000 2.535 196 V HA -0.015 4.105 4.120 -0.001 0.000 0.246 196 V C 2.085 178.224 176.094 0.074 0.000 1.045 196 V CA 1.191 63.543 62.300 0.086 0.000 1.058 196 V CB -0.931 30.961 31.823 0.114 0.000 0.689 196 V HN 0.575 nan 8.190 nan 0.000 0.461 197 Y N 2.147 122.449 120.300 0.004 0.000 2.200 197 Y HA -0.101 4.449 4.550 -0.001 0.000 0.290 197 Y C 1.884 177.793 175.900 0.015 0.000 1.137 197 Y CA 1.704 59.806 58.100 0.004 0.000 1.163 197 Y CB -0.027 38.442 38.460 0.014 0.000 0.988 197 Y HN 0.346 nan 8.280 nan 0.000 0.518 198 E N 0.395 120.579 120.200 -0.025 0.000 2.773 198 E HA 0.054 4.403 4.350 -0.001 0.000 0.302 198 E C 0.762 177.313 176.600 -0.082 0.000 1.574 198 E CA 0.294 56.641 56.400 -0.087 0.000 1.775 198 E CB -0.775 28.936 29.700 0.018 0.000 1.413 198 E HN 0.615 nan 8.360 nan 0.000 0.471 199 M N 0.710 120.231 119.600 -0.131 0.000 1.740 199 M HA 0.096 4.575 4.480 -0.001 0.000 0.372 199 M C 0.011 176.251 176.300 -0.100 0.000 0.813 199 M CA 0.338 55.590 55.300 -0.080 0.000 1.175 199 M CB 0.508 33.090 32.600 -0.031 0.000 2.356 199 M HN 0.362 nan 8.290 nan 0.000 0.855 200 I N -2.319 118.159 120.570 -0.152 0.000 4.327 200 I HA 0.220 4.390 4.170 -0.001 0.000 0.331 200 I C 1.456 177.462 176.117 -0.186 0.000 1.348 200 I CA -0.199 61.023 61.300 -0.129 0.000 1.152 200 I CB -0.130 37.822 38.000 -0.080 0.000 1.151 200 I HN 0.072 nan 8.210 nan 0.000 0.410 201 K N 1.929 122.112 120.400 -0.363 0.000 2.000 201 K HA -0.232 4.087 4.320 -0.001 0.000 0.218 201 K C 1.099 177.582 176.600 -0.195 0.000 1.053 201 K CA 2.375 58.412 56.287 -0.416 0.000 0.946 201 K CB -1.014 31.140 32.500 -0.577 0.000 0.723 201 K HN 0.257 nan 8.250 nan 0.000 0.446 202 D N 1.566 121.871 120.400 -0.158 0.000 2.280 202 D HA -0.120 4.520 4.640 -0.001 0.000 0.206 202 D C 0.444 176.680 176.300 -0.106 0.000 0.988 202 D CA 1.237 55.170 54.000 -0.111 0.000 0.886 202 D CB -0.084 40.665 40.800 -0.086 0.000 0.914 202 D HN 0.551 nan 8.370 nan 0.000 0.473 203 E N 0.000 120.138 120.200 -0.103 0.000 2.725 203 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 203 E CA 0.000 56.349 56.400 -0.086 0.000 0.976 203 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440