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 2fs8_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.122 176.117 0.008 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 17 V N 4.061 123.980 119.914 0.007 0.000 2.427 17 V HA 0.708 4.828 4.120 -0.000 0.000 0.286 17 V C 1.063 177.158 176.094 0.001 0.000 1.034 17 V CA 0.366 62.672 62.300 0.010 0.000 0.893 17 V CB 1.387 33.215 31.823 0.008 0.000 0.982 17 V HN 1.129 nan 8.190 nan 0.000 0.452 18 G N 3.538 112.342 108.800 0.006 0.000 2.225 18 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.264 18 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.264 18 G C 0.342 175.247 174.900 0.008 0.000 1.060 18 G CA 0.319 45.421 45.100 0.003 0.000 0.833 18 G HN 1.340 nan 8.290 nan 0.000 0.498 19 G N -1.066 107.747 108.800 0.021 0.000 3.211 19 G HA2 0.920 4.880 3.960 -0.000 0.000 0.167 19 G HA3 0.920 4.880 3.960 -0.000 0.000 0.167 19 G C -0.299 174.636 174.900 0.058 0.000 1.212 19 G CA 0.313 45.441 45.100 0.046 0.000 0.928 19 G HN 1.244 nan 8.290 nan 0.000 0.607 20 Q N -1.113 118.732 119.800 0.075 0.000 2.590 20 Q HA 0.473 4.813 4.340 -0.000 0.000 0.295 20 Q C -1.256 174.771 176.000 0.044 0.000 0.973 20 Q CA -0.822 55.019 55.803 0.063 0.000 0.768 20 Q CB 1.896 30.683 28.738 0.082 0.000 1.479 20 Q HN 0.494 nan 8.270 nan 0.000 0.419 21 E N 0.423 120.640 120.200 0.027 0.000 2.415 21 E HA 0.335 4.685 4.350 -0.000 0.000 0.263 21 E C -0.828 175.771 176.600 -0.002 0.000 0.995 21 E CA 0.043 56.442 56.400 -0.002 0.000 0.915 21 E CB 0.755 30.459 29.700 0.007 0.000 0.951 21 E HN 0.562 nan 8.360 nan 0.000 0.449 22 A N 6.119 128.926 122.820 -0.022 0.000 2.354 22 A HA 0.380 4.700 4.320 -0.000 0.000 0.269 22 A C -2.195 175.344 177.584 -0.074 0.000 1.109 22 A CA -1.385 50.657 52.037 0.007 0.000 0.800 22 A CB 0.282 19.361 19.000 0.133 0.000 1.045 22 A HN 0.558 nan 8.150 nan 0.000 0.489 23 P HA 0.137 nan 4.420 nan 0.000 0.272 23 P C 0.325 177.523 177.300 -0.170 0.000 1.223 23 P CA -0.260 62.756 63.100 -0.139 0.000 0.784 23 P CB 0.665 32.267 31.700 -0.163 0.000 0.923 24 R N 1.019 121.465 120.500 -0.091 0.000 2.170 24 R HA -0.103 4.237 4.340 -0.000 0.000 0.242 24 R C 1.943 178.207 176.300 -0.060 0.000 1.145 24 R CA 2.012 58.105 56.100 -0.011 0.000 0.984 24 R CB -0.560 29.775 30.300 0.058 0.000 0.869 24 R HN 0.615 nan 8.270 nan 0.000 0.455 25 S N -0.115 115.487 115.700 -0.163 0.000 2.593 25 S HA 0.093 4.563 4.470 -0.000 0.000 0.217 25 S C 0.367 174.684 174.600 -0.472 0.000 0.966 25 S CA -0.043 58.023 58.200 -0.224 0.000 0.914 25 S CB 0.200 63.295 63.200 -0.175 0.000 0.776 25 S HN 0.090 nan 8.310 nan 0.000 0.523 26 K N 0.270 120.263 120.400 -0.678 0.000 2.221 26 K HA 0.382 4.702 4.320 -0.000 0.000 0.243 26 K C -1.055 174.761 176.600 -1.307 0.000 0.968 26 K CA -0.969 54.566 56.287 -1.254 0.000 0.846 26 K CB 0.797 32.271 32.500 -1.710 0.000 1.141 26 K HN 0.402 nan 8.250 nan 0.000 0.434 27 W N 0.829 121.476 121.300 -1.088 0.000 6.199 27 W HA -0.123 4.537 4.660 -0.000 0.000 0.416 27 W C -1.648 174.071 176.519 -1.335 0.000 1.636 27 W CA -0.643 55.788 57.345 -1.523 0.000 1.040 27 W CB -1.641 27.253 29.460 -0.944 0.000 2.854 27 W HN 0.543 nan 8.180 nan 0.000 1.467 28 P HA -0.165 nan 4.420 nan 0.000 0.230 28 P C 1.129 178.134 177.300 -0.492 0.000 1.158 28 P CA 2.127 64.746 63.100 -0.802 0.000 0.769 28 P CB -0.179 31.005 31.700 -0.861 0.000 0.807 29 W N -0.586 120.587 121.300 -0.212 0.000 3.211 29 W HA 0.394 5.053 4.660 -0.000 0.000 0.292 29 W C 0.667 177.172 176.519 -0.023 0.000 1.268 29 W CA -0.613 56.675 57.345 -0.096 0.000 1.702 29 W CB -1.483 27.946 29.460 -0.052 0.000 1.092 29 W HN -0.177 nan 8.180 nan 0.000 0.643 30 Q N 2.908 122.729 119.800 0.035 0.000 2.361 30 Q HA 0.314 4.654 4.340 -0.000 0.000 0.276 30 Q C -0.121 175.992 176.000 0.190 0.000 1.022 30 Q CA 0.269 56.146 55.803 0.124 0.000 0.898 30 Q CB 1.076 29.775 28.738 -0.065 0.000 1.246 30 Q HN 0.294 nan 8.270 nan 0.000 0.410 31 V N -0.039 120.025 119.914 0.250 0.000 3.160 31 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 31 V C -1.012 175.247 176.094 0.275 0.000 1.181 31 V CA -0.531 61.899 62.300 0.218 0.000 1.047 31 V CB 2.100 33.993 31.823 0.118 0.000 1.068 31 V HN 0.729 nan 8.190 nan 0.000 0.441 32 S N 1.870 117.616 115.700 0.077 0.000 2.532 32 S HA 0.734 5.204 4.470 -0.000 0.000 0.299 32 S C -0.855 173.650 174.600 -0.158 0.000 1.105 32 S CA -0.732 57.448 58.200 -0.033 0.000 1.018 32 S CB 0.921 63.920 63.200 -0.334 0.000 1.021 32 S HN 0.849 nan 8.310 nan 0.000 0.483 33 L N 4.920 125.917 121.223 -0.377 0.000 2.312 33 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 33 L C 0.174 176.845 176.870 -0.332 0.000 1.070 33 L CA -0.882 53.708 54.840 -0.418 0.000 0.805 33 L CB 0.887 42.484 42.059 -0.771 0.000 1.174 33 L HN 0.540 nan 8.230 nan 0.000 0.434 34 R N 2.399 122.998 120.500 0.165 0.000 2.561 34 R HA 0.528 4.868 4.340 -0.000 0.000 0.297 34 R C -1.023 175.688 176.300 0.685 0.000 0.969 34 R CA -0.738 55.620 56.100 0.429 0.000 0.879 34 R CB 2.374 32.887 30.300 0.355 0.000 1.178 34 R HN 0.346 nan 8.270 nan 0.000 0.445 35 V N 3.349 123.566 119.914 0.505 0.000 2.547 35 V HA 0.247 4.367 4.120 -0.000 0.000 0.299 35 V C -0.125 175.904 176.094 -0.109 0.000 1.040 35 V CA -0.675 61.704 62.300 0.132 0.000 0.913 35 V CB 1.416 33.100 31.823 -0.231 0.000 0.992 35 V HN 0.683 nan 8.190 nan 0.000 0.449 36 H N 6.721 125.464 119.070 -0.545 0.000 2.899 36 H HA 0.149 4.705 4.556 -0.000 0.000 0.303 36 H C -0.303 174.622 175.328 -0.673 0.000 1.042 36 H CA 0.109 55.440 56.048 -1.195 0.000 1.479 36 H CB 0.095 29.179 29.762 -1.129 0.000 1.493 36 H HN 0.771 nan 8.280 nan 0.000 0.534 37 Y N 2.731 122.842 120.300 -0.314 0.000 3.133 37 Y HA -0.224 4.326 4.550 -0.000 0.000 0.351 37 Y C -0.323 175.408 175.900 -0.281 0.000 1.271 37 Y CA -0.648 57.289 58.100 -0.272 0.000 1.471 37 Y CB -0.210 38.131 38.460 -0.199 0.000 1.282 37 Y HN 0.534 nan 8.280 nan 0.000 0.656 38 W N 4.250 125.488 121.300 -0.104 0.000 2.429 38 W HA 0.254 4.914 4.660 -0.000 0.000 0.431 38 W C 0.339 176.834 176.519 -0.040 0.000 1.038 38 W CA -0.370 56.915 57.345 -0.101 0.000 1.635 38 W CB 0.051 29.523 29.460 0.021 0.000 1.721 38 W HN 0.491 nan 8.180 nan 0.000 0.366 39 M N 2.880 122.372 119.600 -0.180 0.000 2.235 39 M HA 0.139 4.619 4.480 -0.000 0.000 0.351 39 M C 0.203 176.658 176.300 0.258 0.000 1.178 39 M CA -0.474 54.776 55.300 -0.084 0.000 1.143 39 M CB 0.571 32.888 32.600 -0.472 0.000 1.530 39 M HN 0.393 nan 8.290 nan 0.000 0.461 40 H N 4.539 123.743 119.070 0.223 0.000 2.767 40 H HA 0.233 4.789 4.556 -0.000 0.000 0.316 40 H C -0.361 175.023 175.328 0.092 0.000 1.059 40 H CA 0.100 56.163 56.048 0.027 0.000 1.461 40 H CB 0.373 30.023 29.762 -0.187 0.000 1.475 40 H HN 0.619 nan 8.280 nan 0.000 0.531 41 F N 1.169 120.865 119.950 -0.422 0.000 2.789 41 F HA 0.441 4.967 4.527 -0.000 0.000 0.320 41 F C -0.413 175.212 175.800 -0.292 0.000 1.079 41 F CA -0.820 57.042 58.000 -0.228 0.000 1.205 41 F CB -0.110 38.822 39.000 -0.114 0.000 1.046 41 F HN 0.423 nan 8.300 nan 0.000 0.586 42 c N 0.454 118.271 118.600 -1.305 0.000 3.312 42 c HA 0.749 5.319 4.570 -0.000 0.000 0.332 42 c C 0.731 174.485 174.090 -0.560 0.000 1.340 42 c CA -0.610 55.285 56.329 -0.723 0.000 1.265 42 c CB 1.157 43.316 42.510 -0.585 0.000 1.563 42 c HN 0.696 nan 8.230 nan 0.000 0.471 43 G N -0.058 108.664 108.800 -0.131 0.000 2.532 43 G HA2 0.792 4.752 3.960 -0.000 0.000 0.291 43 G HA3 0.792 4.752 3.960 -0.000 0.000 0.291 43 G C -0.122 174.769 174.900 -0.016 0.000 1.349 43 G CA 0.279 45.419 45.100 0.067 0.000 1.038 43 G HN 1.494 nan 8.290 nan 0.000 0.518 44 G N -1.851 106.990 108.800 0.068 0.000 2.488 44 G HA2 0.643 4.603 3.960 -0.000 0.000 0.301 44 G HA3 0.643 4.603 3.960 -0.000 0.000 0.301 44 G C -0.980 173.992 174.900 0.121 0.000 1.339 44 G CA 0.396 45.530 45.100 0.058 0.000 0.803 44 G HN 1.606 nan 8.290 nan 0.000 0.482 45 S N -1.315 114.459 115.700 0.123 0.000 2.541 45 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 45 S C -1.395 173.305 174.600 0.166 0.000 1.133 45 S CA -0.699 57.605 58.200 0.173 0.000 0.876 45 S CB 1.980 65.246 63.200 0.109 0.000 1.105 45 S HN 1.247 nan 8.310 nan 0.000 0.470 46 L N 3.104 124.454 121.223 0.211 0.000 2.260 46 L HA 0.558 4.898 4.340 -0.000 0.000 0.289 46 L C 0.519 177.508 176.870 0.199 0.000 1.057 46 L CA -0.400 54.562 54.840 0.203 0.000 0.811 46 L CB 0.492 42.669 42.059 0.196 0.000 1.184 46 L HN 0.850 nan 8.230 nan 0.000 0.429 47 I N 0.835 121.534 120.570 0.215 0.000 4.082 47 I HA 0.424 4.594 4.170 -0.000 0.000 0.337 47 I C -0.148 176.150 176.117 0.301 0.000 1.352 47 I CA -0.384 61.036 61.300 0.200 0.000 1.097 47 I CB -0.040 38.054 38.000 0.157 0.000 1.048 47 I HN 0.676 nan 8.210 nan 0.000 0.393 48 H N -0.131 119.067 119.070 0.214 0.000 3.060 48 H HA 0.289 4.845 4.556 -0.000 0.000 0.330 48 H C -2.701 172.753 175.328 0.211 0.000 1.305 48 H CA -0.740 55.448 56.048 0.234 0.000 1.209 48 H CB 1.776 31.744 29.762 0.344 0.000 1.913 48 H HN -0.357 nan 8.280 nan 0.000 0.534 49 P HA -0.105 nan 4.420 nan 0.000 0.223 49 P C 0.221 177.602 177.300 0.136 0.000 1.144 49 P CA 1.484 64.587 63.100 0.004 0.000 0.783 49 P CB 0.262 31.889 31.700 -0.122 0.000 0.771 50 Q N -3.960 116.070 119.800 0.384 0.000 2.189 50 Q HA 0.102 4.442 4.340 -0.000 0.000 0.223 50 Q C -0.401 175.447 176.000 -0.254 0.000 0.828 50 Q CA -0.088 55.740 55.803 0.042 0.000 0.967 50 Q CB 0.420 29.132 28.738 -0.044 0.000 1.139 50 Q HN 0.259 nan 8.270 nan 0.000 0.497 51 W N 0.366 121.779 121.300 0.190 0.000 2.819 51 W HA 0.585 5.245 4.660 -0.000 0.000 0.337 51 W C -0.785 175.790 176.519 0.094 0.000 1.077 51 W CA -0.728 56.673 57.345 0.094 0.000 1.226 51 W CB 1.404 30.886 29.460 0.038 0.000 1.419 51 W HN -0.363 nan 8.180 nan 0.000 0.502 52 V N 4.016 124.115 119.914 0.309 0.000 2.540 52 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 52 V C -0.872 175.335 176.094 0.188 0.000 1.035 52 V CA -1.058 61.363 62.300 0.202 0.000 0.873 52 V CB 1.579 33.474 31.823 0.119 0.000 0.992 52 V HN 0.397 nan 8.190 nan 0.000 0.428 53 L N 4.720 126.031 121.223 0.147 0.000 2.307 53 L HA 0.868 5.207 4.340 -0.000 0.000 0.282 53 L C 0.008 176.921 176.870 0.072 0.000 1.051 53 L CA 1.097 56.007 54.840 0.117 0.000 0.804 53 L CB 1.758 43.877 42.059 0.102 0.000 1.197 53 L HN 0.838 nan 8.230 nan 0.000 0.431 54 T N 2.780 117.360 114.554 0.043 0.000 2.671 54 T HA 0.774 5.124 4.350 -0.000 0.000 0.300 54 T C -1.351 173.299 174.700 -0.083 0.000 1.238 54 T CA -0.068 62.019 62.100 -0.022 0.000 1.020 54 T CB 1.105 69.946 68.868 -0.044 0.000 1.503 54 T HN 0.880 nan 8.240 nan 0.000 0.497 55 A N 0.587 123.301 122.820 -0.176 0.000 2.354 55 A HA 0.701 5.021 4.320 -0.000 0.000 0.269 55 A C 1.456 178.793 177.584 -0.411 0.000 1.109 55 A CA 0.309 52.171 52.037 -0.291 0.000 0.800 55 A CB 0.229 18.985 19.000 -0.407 0.000 1.045 55 A HN 1.158 nan 8.150 nan 0.000 0.489 56 A N 1.112 123.592 122.820 -0.567 0.000 2.015 56 A HA -0.137 4.182 4.320 -0.000 0.000 0.219 56 A C 1.741 178.757 177.584 -0.947 0.000 1.163 56 A CA 1.685 53.215 52.037 -0.845 0.000 0.646 56 A CB -0.924 17.279 19.000 -1.327 0.000 0.806 56 A HN 1.078 nan 8.150 nan 0.000 0.448 57 H N -2.264 116.348 119.070 -0.764 0.000 2.546 57 H HA -0.015 4.541 4.556 -0.000 0.000 0.277 57 H C 1.629 176.914 175.328 -0.072 0.000 1.004 57 H CA 1.158 57.062 56.048 -0.241 0.000 1.231 57 H CB -0.520 29.288 29.762 0.077 0.000 1.382 57 H HN 0.415 nan 8.280 nan 0.000 0.580 58 c N 1.459 119.825 118.600 -0.390 0.000 2.464 58 c HA 0.125 4.695 4.570 -0.000 0.000 0.278 58 c C 1.437 175.579 174.090 0.085 0.000 1.375 58 c CA 0.325 56.602 56.329 -0.086 0.000 1.761 58 c CB -0.419 42.019 42.510 -0.121 0.000 1.944 58 c HN 0.532 nan 8.230 nan 0.000 0.509 59 V N -1.834 118.066 119.914 -0.024 0.000 3.046 59 V HA 0.495 4.615 4.120 -0.000 0.000 0.316 59 V C -0.455 175.629 176.094 -0.016 0.000 1.104 59 V CA -0.909 61.388 62.300 -0.004 0.000 1.006 59 V CB 0.835 32.669 31.823 0.018 0.000 1.058 59 V HN 0.091 nan 8.190 nan 0.000 0.440 60 D N 1.038 121.424 120.400 -0.023 0.000 3.941 60 D HA -0.128 4.512 4.640 -0.000 0.000 0.225 60 D C 1.138 177.439 176.300 0.002 0.000 1.298 60 D CA 0.846 54.836 54.000 -0.016 0.000 0.835 60 D CB 0.161 40.941 40.800 -0.034 0.000 1.205 60 D HN 0.662 nan 8.370 nan 0.000 0.644 61 L N 3.694 124.925 121.223 0.013 0.000 2.137 61 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 61 L C 2.496 179.401 176.870 0.057 0.000 1.085 61 L CA 1.669 56.527 54.840 0.031 0.000 0.760 61 L CB -0.393 41.677 42.059 0.019 0.000 0.893 61 L HN 0.567 nan 8.230 nan 0.000 0.434 62 A N -0.256 122.591 122.820 0.045 0.000 1.978 62 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 62 A C 2.271 179.950 177.584 0.158 0.000 1.170 62 A CA 1.665 53.745 52.037 0.072 0.000 0.636 62 A CB -0.579 18.430 19.000 0.015 0.000 0.810 62 A HN 0.421 nan 8.150 nan 0.000 0.448 63 A N -1.709 121.168 122.820 0.096 0.000 2.259 63 A HA 0.475 4.795 4.320 -0.000 0.000 0.208 63 A C 0.446 178.223 177.584 0.321 0.000 1.201 63 A CA 0.238 52.342 52.037 0.112 0.000 0.824 63 A CB -0.458 18.512 19.000 -0.050 0.000 0.838 63 A HN 0.659 nan 8.150 nan 0.000 0.485 64 L N -0.261 121.173 121.223 0.351 0.000 2.385 64 L HA 0.680 5.020 4.340 -0.000 0.000 0.273 64 L C -0.548 176.464 176.870 0.237 0.000 0.990 64 L CA -0.442 54.607 54.840 0.348 0.000 0.821 64 L CB 1.515 43.686 42.059 0.186 0.000 1.279 64 L HN 0.182 nan 8.230 nan 0.000 0.412 65 R N 3.186 123.787 120.500 0.168 0.000 2.836 65 R HA 0.784 5.124 4.340 -0.000 0.000 0.269 65 R C -1.715 174.557 176.300 -0.048 0.000 1.010 65 R CA -0.998 55.036 56.100 -0.110 0.000 0.930 65 R CB 2.417 32.373 30.300 -0.573 0.000 1.218 65 R HN 0.449 nan 8.270 nan 0.000 0.473 66 V N 1.797 121.653 119.914 -0.097 0.000 2.540 66 V HA 0.254 4.374 4.120 -0.000 0.000 0.302 66 V C -0.634 175.406 176.094 -0.091 0.000 1.035 66 V CA -0.743 61.516 62.300 -0.068 0.000 0.873 66 V CB 1.798 33.598 31.823 -0.039 0.000 0.992 66 V HN 0.597 nan 8.190 nan 0.000 0.428 67 Q N 4.105 123.854 119.800 -0.084 0.000 2.333 67 Q HA 0.615 4.955 4.340 -0.000 0.000 0.265 67 Q C -1.035 174.943 176.000 -0.035 0.000 0.989 67 Q CA -0.225 55.527 55.803 -0.086 0.000 0.842 67 Q CB 1.471 30.125 28.738 -0.140 0.000 1.262 67 Q HN 0.686 nan 8.270 nan 0.000 0.451 68 L N 2.098 123.318 121.223 -0.006 0.000 2.479 68 L HA 0.414 4.754 4.340 -0.000 0.000 0.248 68 L C 0.827 177.731 176.870 0.057 0.000 1.205 68 L CA -0.847 54.013 54.840 0.033 0.000 0.817 68 L CB 0.249 42.327 42.059 0.032 0.000 1.162 68 L HN 0.672 nan 8.230 nan 0.000 0.486 69 R N 1.214 121.748 120.500 0.056 0.000 2.481 69 R HA -0.073 4.267 4.340 -0.000 0.000 0.291 69 R C -0.670 175.702 176.300 0.119 0.000 0.934 69 R CA 0.795 56.937 56.100 0.069 0.000 1.116 69 R CB 0.137 30.352 30.300 -0.141 0.000 0.895 69 R HN 0.556 nan 8.270 nan 0.000 0.410 70 E N 2.273 122.604 120.200 0.217 0.000 2.293 70 E HA 0.006 4.356 4.350 -0.000 0.000 0.270 70 E C -0.371 176.382 176.600 0.256 0.000 0.879 70 E CA -0.629 55.894 56.400 0.204 0.000 0.756 70 E CB 2.007 31.761 29.700 0.091 0.000 1.208 70 E HN 0.506 nan 8.360 nan 0.000 0.428 71 Q N 1.124 121.025 119.800 0.169 0.000 2.187 71 Q HA -0.010 4.330 4.340 -0.000 0.000 0.199 71 Q C -0.557 175.300 176.000 -0.237 0.000 0.957 71 Q CA 1.654 57.449 55.803 -0.014 0.000 0.857 71 Q CB 0.233 28.969 28.738 -0.003 0.000 0.929 71 Q HN 0.447 nan 8.270 nan 0.000 0.453 72 H N -1.186 118.021 119.070 0.229 0.000 2.782 72 H HA 0.369 4.925 4.556 -0.000 0.000 0.347 72 H C -1.101 174.376 175.328 0.249 0.000 1.038 72 H CA -0.699 55.501 56.048 0.253 0.000 1.255 72 H CB 1.180 30.968 29.762 0.044 0.000 1.623 72 H HN 0.023 nan 8.280 nan 0.000 0.525 73 L N 3.706 125.041 121.223 0.187 0.000 2.514 73 L HA -0.149 4.191 4.340 -0.000 0.000 0.280 73 L C 0.301 177.175 176.870 0.006 0.000 1.223 73 L CA 0.598 55.223 54.840 -0.358 0.000 0.864 73 L CB -0.006 41.420 42.059 -1.055 0.000 1.118 73 L HN 0.932 nan 8.230 nan 0.000 0.494 74 Y N 0.096 120.415 120.300 0.032 0.000 4.543 74 Y HA -0.361 4.189 4.550 -0.000 0.000 0.303 74 Y C 0.433 176.267 175.900 -0.111 0.000 1.054 74 Y CA 0.675 58.748 58.100 -0.046 0.000 1.902 74 Y CB -2.338 36.053 38.460 -0.115 0.000 1.052 74 Y HN 0.428 nan 8.280 nan 0.000 0.448 80 D N 1.548 121.979 120.400 0.052 0.000 2.488 80 D HA 0.119 4.759 4.640 -0.000 0.000 0.238 80 D C 0.444 176.738 176.300 -0.010 0.000 1.138 80 D CA 0.857 54.864 54.000 0.011 0.000 0.873 80 D CB 0.656 41.473 40.800 0.028 0.000 1.183 80 D HN -0.020 nan 8.370 nan 0.000 0.458 81 Q N 1.842 121.618 119.800 -0.039 0.000 3.007 81 Q HA 0.251 4.591 4.340 -0.000 0.000 0.321 81 Q C -1.019 174.927 176.000 -0.091 0.000 0.784 81 Q CA -0.292 55.483 55.803 -0.047 0.000 0.990 81 Q CB 0.010 28.736 28.738 -0.019 0.000 1.493 81 Q HN 0.417 nan 8.270 nan 0.000 0.382 82 L N 1.424 122.554 121.223 -0.154 0.000 2.559 82 L HA 0.096 4.436 4.340 -0.000 0.000 0.282 82 L C -0.159 176.589 176.870 -0.203 0.000 1.232 82 L CA 0.570 55.266 54.840 -0.240 0.000 0.885 82 L CB 0.141 41.921 42.059 -0.466 0.000 1.131 82 L HN 0.336 nan 8.230 nan 0.000 0.498 83 L N 5.299 126.414 121.223 -0.179 0.000 2.356 83 L HA 0.491 4.831 4.340 -0.000 0.000 0.277 83 L C -2.102 174.686 176.870 -0.136 0.000 0.996 83 L CA -1.985 52.777 54.840 -0.129 0.000 0.822 83 L CB 2.086 44.095 42.059 -0.083 0.000 1.256 83 L HN 0.406 nan 8.230 nan 0.000 0.413 84 P HA 0.138 nan 4.420 nan 0.000 0.274 84 P C -0.835 176.423 177.300 -0.070 0.000 1.231 84 P CA -0.252 62.795 63.100 -0.088 0.000 0.790 84 P CB 1.763 33.424 31.700 -0.064 0.000 0.951 85 V N 1.835 121.720 119.914 -0.048 0.000 2.581 85 V HA 0.210 4.330 4.120 -0.000 0.000 0.303 85 V C 1.538 177.600 176.094 -0.054 0.000 1.041 85 V CA 0.133 62.400 62.300 -0.056 0.000 0.907 85 V CB 1.366 33.176 31.823 -0.022 0.000 0.994 85 V HN 0.774 nan 8.190 nan 0.000 0.442 86 S N 3.842 119.488 115.700 -0.090 0.000 2.514 86 S HA 0.340 4.810 4.470 -0.000 0.000 0.223 86 S C 0.650 175.214 174.600 -0.061 0.000 1.046 86 S CA -0.282 57.874 58.200 -0.074 0.000 0.914 86 S CB 0.352 63.495 63.200 -0.095 0.000 0.807 86 S HN 0.671 nan 8.310 nan 0.000 0.497 87 R N -0.117 120.332 120.500 -0.085 0.000 2.725 87 R HA 0.636 4.976 4.340 -0.000 0.000 0.277 87 R C -1.720 174.572 176.300 -0.013 0.000 0.987 87 R CA -0.556 55.522 56.100 -0.038 0.000 0.901 87 R CB 1.920 32.204 30.300 -0.027 0.000 1.207 87 R HN 0.211 nan 8.270 nan 0.000 0.463 88 I N 3.758 124.340 120.570 0.019 0.000 2.439 88 I HA 0.391 4.561 4.170 -0.000 0.000 0.283 88 I C -0.638 175.501 176.117 0.038 0.000 1.023 88 I CA -0.484 60.837 61.300 0.036 0.000 1.100 88 I CB 1.640 39.660 38.000 0.034 0.000 1.238 88 I HN 0.397 nan 8.210 nan 0.000 0.445 89 I N 7.313 127.907 120.570 0.041 0.000 2.390 89 I HA 0.353 4.523 4.170 -0.000 0.000 0.283 89 I C -0.520 175.695 176.117 0.164 0.000 1.016 89 I CA -0.761 60.542 61.300 0.006 0.000 1.151 89 I CB 1.635 39.450 38.000 -0.309 0.000 1.293 89 I HN 0.146 nan 8.210 nan 0.000 0.458 90 V N 5.075 125.079 119.914 0.151 0.000 2.427 90 V HA 0.215 4.334 4.120 -0.000 0.000 0.286 90 V C 0.462 176.594 176.094 0.064 0.000 1.034 90 V CA -0.755 61.603 62.300 0.095 0.000 0.893 90 V CB 1.361 33.202 31.823 0.030 0.000 0.982 90 V HN 0.603 nan 8.190 nan 0.000 0.452 91 H N 8.513 127.348 119.070 -0.392 0.000 3.125 91 H HA 0.019 4.575 4.556 -0.000 0.000 0.310 91 H C -1.398 173.796 175.328 -0.222 0.000 0.980 91 H CA -1.051 54.549 56.048 -0.746 0.000 1.422 91 H CB 1.562 30.600 29.762 -1.206 0.000 1.432 91 H HN 0.422 nan 8.280 nan 0.000 0.577 92 P HA -0.153 nan 4.420 nan 0.000 0.223 92 P C 1.094 178.492 177.300 0.164 0.000 1.144 92 P CA 0.981 64.109 63.100 0.047 0.000 0.783 92 P CB 0.419 32.116 31.700 -0.005 0.000 0.771 93 Q N -1.395 118.624 119.800 0.365 0.000 2.432 93 Q HA 0.107 4.447 4.340 -0.000 0.000 0.205 93 Q C 0.408 176.486 176.000 0.131 0.000 0.945 93 Q CA -0.008 55.932 55.803 0.229 0.000 0.924 93 Q CB -0.586 28.272 28.738 0.199 0.000 1.016 93 Q HN 0.196 nan 8.270 nan 0.000 0.503 94 F N -0.329 119.632 119.950 0.018 0.000 2.429 94 F HA 0.190 4.717 4.527 -0.000 0.000 0.348 94 F C 0.351 176.204 175.800 0.089 0.000 1.109 94 F CA 0.033 58.021 58.000 -0.020 0.000 1.232 94 F CB 0.613 39.560 39.000 -0.088 0.000 1.157 94 F HN 0.057 nan 8.300 nan 0.000 0.564 95 Y N 2.332 121.832 120.300 -1.334 0.000 2.856 95 Y HA 0.187 4.737 4.550 -0.000 0.000 0.252 95 Y C -0.029 175.106 175.900 -1.276 0.000 1.145 95 Y CA 0.860 58.345 58.100 -1.025 0.000 1.204 95 Y CB 0.176 38.358 38.460 -0.462 0.000 1.403 95 Y HN 0.612 nan 8.280 nan 0.000 0.462 96 T N -1.749 112.083 114.554 -1.203 0.000 2.896 96 T HA 0.659 5.009 4.350 -0.000 0.000 0.297 96 T C 0.750 175.168 174.700 -0.470 0.000 1.108 96 T CA -0.289 61.353 62.100 -0.763 0.000 1.004 96 T CB 1.599 70.188 68.868 -0.465 0.000 1.159 96 T HN 0.233 nan 8.240 nan 0.000 0.499 97 A N 0.690 123.380 122.820 -0.216 0.000 1.930 97 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 97 A C 2.183 179.437 177.584 -0.550 0.000 1.175 97 A CA 1.531 53.478 52.037 -0.151 0.000 0.627 97 A CB -1.005 17.897 19.000 -0.163 0.000 0.815 97 A HN 0.807 nan 8.150 nan 0.000 0.443 98 Q N 0.037 119.319 119.800 -0.863 0.000 2.084 98 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 98 Q C 1.912 177.644 176.000 -0.447 0.000 0.978 98 Q CA 1.663 56.855 55.803 -1.018 0.000 0.844 98 Q CB -0.459 27.758 28.738 -0.870 0.000 0.898 98 Q HN 0.756 nan 8.270 nan 0.000 0.426 99 I N -0.948 119.428 120.570 -0.323 0.000 2.179 99 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 99 I C 1.196 177.237 176.117 -0.126 0.000 1.088 99 I CA 1.121 62.307 61.300 -0.190 0.000 1.357 99 I CB -0.337 37.559 38.000 -0.173 0.000 1.051 99 I HN 0.348 nan 8.210 nan 0.000 0.409 100 G N -1.326 107.408 108.800 -0.110 0.000 2.331 100 G HA2 0.299 4.259 3.960 -0.000 0.000 0.402 100 G HA3 0.299 4.259 3.960 -0.000 0.000 0.402 100 G C -0.018 174.887 174.900 0.009 0.000 1.275 100 G CA -0.418 44.669 45.100 -0.022 0.000 1.003 100 G HN 0.940 nan 8.290 nan 0.000 0.500 101 A N -1.115 121.667 122.820 -0.064 0.000 2.846 101 A HA -0.042 4.278 4.320 -0.000 0.000 0.287 101 A C 0.509 177.936 177.584 -0.262 0.000 1.469 101 A CA 1.857 53.660 52.037 -0.390 0.000 0.757 101 A CB -1.600 17.160 19.000 -0.399 0.000 1.033 101 A HN 2.138 nan 8.150 nan 0.000 0.516 102 D N 0.119 120.447 120.400 -0.120 0.000 2.713 102 D HA 0.526 5.166 4.640 -0.000 0.000 0.229 102 D C -0.123 176.003 176.300 -0.290 0.000 1.136 102 D CA 0.438 54.366 54.000 -0.120 0.000 1.010 102 D CB -0.348 40.523 40.800 0.119 0.000 1.084 102 D HN 0.643 nan 8.370 nan 0.000 0.495 103 I N 0.516 120.816 120.570 -0.449 0.000 2.865 103 I HA 0.735 4.905 4.170 -0.000 0.000 0.302 103 I C -1.543 174.413 176.117 -0.268 0.000 1.140 103 I CA -0.679 60.420 61.300 -0.335 0.000 1.021 103 I CB 1.813 39.580 38.000 -0.388 0.000 1.233 103 I HN 0.207 nan 8.210 nan 0.000 0.427 104 A N 6.376 129.190 122.820 -0.010 0.000 2.608 104 A HA 0.774 5.094 4.320 -0.000 0.000 0.292 104 A C -2.224 175.498 177.584 0.229 0.000 1.066 104 A CA -0.531 51.598 52.037 0.153 0.000 0.676 104 A CB 1.528 20.510 19.000 -0.030 0.000 1.277 104 A HN 0.584 nan 8.150 nan 0.000 0.413 105 L N 0.790 122.154 121.223 0.234 0.000 2.381 105 L HA 0.645 4.984 4.340 -0.000 0.000 0.268 105 L C -1.041 175.948 176.870 0.198 0.000 0.997 105 L CA -0.529 54.422 54.840 0.185 0.000 0.818 105 L CB 1.916 43.998 42.059 0.039 0.000 1.310 105 L HN 0.613 nan 8.230 nan 0.000 0.416 106 L N 2.483 123.839 121.223 0.221 0.000 2.333 106 L HA 0.501 4.841 4.340 -0.000 0.000 0.280 106 L C -0.368 176.498 176.870 -0.006 0.000 1.004 106 L CA -0.416 54.486 54.840 0.103 0.000 0.820 106 L CB 2.117 44.212 42.059 0.059 0.000 1.247 106 L HN 0.613 nan 8.230 nan 0.000 0.416 107 E N 3.977 124.016 120.200 -0.269 0.000 2.133 107 E HA 0.453 4.803 4.350 -0.000 0.000 0.274 107 E C -0.953 175.394 176.600 -0.422 0.000 0.930 107 E CA -0.661 55.277 56.400 -0.770 0.000 0.770 107 E CB 1.269 30.264 29.700 -1.175 0.000 1.104 107 E HN 0.483 nan 8.360 nan 0.000 0.403 108 L N 3.670 124.667 121.223 -0.377 0.000 2.464 108 L HA 0.138 4.478 4.340 -0.000 0.000 0.264 108 L C 1.354 178.104 176.870 -0.200 0.000 1.199 108 L CA -0.007 54.707 54.840 -0.209 0.000 0.818 108 L CB 0.531 42.507 42.059 -0.140 0.000 1.102 108 L HN 0.725 nan 8.230 nan 0.000 0.473 109 E N 0.094 120.217 120.200 -0.128 0.000 2.358 109 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 109 E C -0.352 176.200 176.600 -0.080 0.000 1.010 109 E CA 0.613 56.953 56.400 -0.099 0.000 0.856 109 E CB 0.362 30.021 29.700 -0.068 0.000 0.795 109 E HN 0.443 nan 8.360 nan 0.000 0.504 110 E N 0.266 120.421 120.200 -0.075 0.000 2.366 110 E HA 0.258 4.608 4.350 -0.000 0.000 0.278 110 E C -2.622 173.954 176.600 -0.041 0.000 0.923 110 E CA -2.127 54.245 56.400 -0.048 0.000 0.761 110 E CB 1.759 31.439 29.700 -0.033 0.000 1.231 110 E HN -0.089 nan 8.360 nan 0.000 0.443 111 P HA 0.110 nan 4.420 nan 0.000 0.274 111 P C -0.024 177.278 177.300 0.003 0.000 1.231 111 P CA -0.412 62.691 63.100 0.005 0.000 0.790 111 P CB 0.889 32.602 31.700 0.022 0.000 0.951 112 V N -0.110 119.812 119.914 0.013 0.000 2.612 112 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 112 V C 0.001 176.108 176.094 0.022 0.000 1.046 112 V CA -0.963 61.348 62.300 0.018 0.000 0.946 112 V CB 1.143 32.983 31.823 0.029 0.000 1.003 112 V HN 0.239 nan 8.190 nan 0.000 0.459 113 K N 3.765 124.180 120.400 0.024 0.000 2.349 113 K HA 0.452 4.772 4.320 -0.000 0.000 0.288 113 K C -0.365 176.262 176.600 0.046 0.000 1.058 113 K CA -0.176 56.127 56.287 0.028 0.000 0.953 113 K CB 1.303 33.818 32.500 0.024 0.000 0.997 113 K HN 0.655 nan 8.250 nan 0.000 0.477 114 V N 2.436 122.380 119.914 0.050 0.000 2.785 114 V HA 0.315 4.435 4.120 -0.000 0.000 0.300 114 V C 0.619 176.763 176.094 0.083 0.000 1.062 114 V CA 0.037 62.387 62.300 0.084 0.000 1.029 114 V CB 1.457 33.332 31.823 0.086 0.000 1.024 114 V HN 1.078 nan 8.190 nan 0.000 0.477 115 S N 1.831 117.606 115.700 0.126 0.000 2.757 115 S HA 0.297 4.767 4.470 -0.000 0.000 0.285 115 S C 0.576 175.290 174.600 0.188 0.000 1.196 115 S CA 0.042 58.310 58.200 0.114 0.000 0.856 115 S CB 1.333 64.591 63.200 0.096 0.000 1.212 115 S HN 0.390 nan 8.310 nan 0.000 0.516 116 S N -0.035 115.754 115.700 0.147 0.000 2.428 116 S HA -0.024 4.446 4.470 -0.000 0.000 0.230 116 S C 1.371 176.061 174.600 0.149 0.000 1.014 116 S CA 1.532 59.832 58.200 0.167 0.000 0.957 116 S CB -0.617 62.635 63.200 0.088 0.000 0.784 116 S HN 0.779 nan 8.310 nan 0.000 0.499 117 H N 0.025 119.105 119.070 0.017 0.000 2.544 117 H HA 0.394 4.950 4.556 -0.000 0.000 0.269 117 H C 0.062 175.342 175.328 -0.079 0.000 0.970 117 H CA 0.736 56.752 56.048 -0.054 0.000 1.219 117 H CB 0.509 30.246 29.762 -0.041 0.000 1.421 117 H HN 0.131 nan 8.280 nan 0.000 0.555 118 V N 3.198 123.109 119.914 -0.005 0.000 2.559 118 V HA 0.344 4.464 4.120 -0.000 0.000 0.289 118 V C -1.635 174.507 176.094 0.079 0.000 1.036 118 V CA -0.403 61.862 62.300 -0.058 0.000 0.887 118 V CB 0.916 32.744 31.823 0.009 0.000 1.022 118 V HN 0.617 nan 8.190 nan 0.000 0.442 119 H N 2.371 121.476 119.070 0.058 0.000 2.960 119 H HA 0.593 5.149 4.556 -0.000 0.000 0.323 119 H C -0.524 174.932 175.328 0.214 0.000 1.326 119 H CA -0.097 56.019 56.048 0.113 0.000 1.124 119 H CB 1.718 31.541 29.762 0.101 0.000 1.853 119 H HN 0.625 nan 8.280 nan 0.000 0.536 120 T N -0.837 113.960 114.554 0.404 0.000 2.860 120 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 120 T C 0.289 175.218 174.700 0.381 0.000 1.045 120 T CA -0.580 61.718 62.100 0.331 0.000 1.071 120 T CB 1.308 70.313 68.868 0.228 0.000 0.985 120 T HN 0.425 nan 8.240 nan 0.000 0.537 121 V N 1.453 121.440 119.914 0.121 0.000 2.617 121 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 121 V C 0.212 176.246 176.094 -0.099 0.000 1.048 121 V CA -0.545 61.596 62.300 -0.265 0.000 0.964 121 V CB 1.743 32.970 31.823 -0.993 0.000 1.004 121 V HN 1.193 nan 8.190 nan 0.000 0.466 122 T N 7.334 121.840 114.554 -0.080 0.000 2.780 122 T HA 0.419 4.769 4.350 -0.000 0.000 0.294 122 T C -0.301 174.411 174.700 0.020 0.000 0.949 122 T CA -0.185 61.931 62.100 0.027 0.000 1.074 122 T CB 0.805 69.720 68.868 0.079 0.000 0.910 122 T HN 0.404 nan 8.240 nan 0.000 0.501 123 L N 6.260 127.521 121.223 0.065 0.000 2.417 123 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 123 L C -1.622 175.323 176.870 0.126 0.000 1.158 123 L CA -1.944 52.948 54.840 0.086 0.000 0.819 123 L CB 0.064 42.185 42.059 0.103 0.000 1.112 123 L HN 0.440 nan 8.230 nan 0.000 0.458 124 P HA 0.282 nan 4.420 nan 0.000 0.277 124 P C -2.800 174.580 177.300 0.133 0.000 1.240 124 P CA -1.540 61.676 63.100 0.195 0.000 0.798 124 P CB 0.354 32.278 31.700 0.375 0.000 0.979 125 P HA 0.067 nan 4.420 nan 0.000 0.274 125 P C 0.674 178.002 177.300 0.046 0.000 1.231 125 P CA -0.163 62.971 63.100 0.057 0.000 0.790 125 P CB 0.529 32.240 31.700 0.017 0.000 0.951 126 A N 2.543 125.392 122.820 0.049 0.000 2.084 126 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 126 A C 1.968 179.553 177.584 0.003 0.000 1.161 126 A CA 2.160 54.217 52.037 0.034 0.000 0.653 126 A CB -1.386 17.631 19.000 0.027 0.000 0.802 126 A HN 0.671 nan 8.150 nan 0.000 0.457 127 S N -1.121 114.567 115.700 -0.020 0.000 2.575 127 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 127 S C 0.432 174.977 174.600 -0.093 0.000 0.966 127 S CA 0.099 58.273 58.200 -0.044 0.000 0.911 127 S CB -0.084 63.090 63.200 -0.043 0.000 0.780 127 S HN 0.433 nan 8.310 nan 0.000 0.514 128 E N 2.839 122.953 120.200 -0.144 0.000 2.366 128 E HA 0.187 4.537 4.350 -0.000 0.000 0.266 128 E C 1.155 177.538 176.600 -0.362 0.000 1.015 128 E CA 0.487 56.670 56.400 -0.361 0.000 0.906 128 E CB 0.911 30.279 29.700 -0.554 0.000 0.979 128 E HN 0.432 nan 8.360 nan 0.000 0.443 129 T N 1.503 115.847 114.554 -0.349 0.000 3.015 129 T HA 0.089 4.439 4.350 -0.000 0.000 0.250 129 T C 0.191 174.885 174.700 -0.010 0.000 1.057 129 T CA -0.196 61.830 62.100 -0.122 0.000 1.066 129 T CB -0.264 68.579 68.868 -0.042 0.000 0.959 129 T HN 0.461 nan 8.240 nan 0.000 0.488 130 F N 2.170 122.127 119.950 0.012 0.000 2.576 130 F HA -0.081 4.446 4.527 -0.000 0.000 0.316 130 F C -2.172 173.628 175.800 -0.000 0.000 1.063 130 F CA -0.701 57.301 58.000 0.004 0.000 1.093 130 F CB -2.058 36.943 39.000 0.002 0.000 1.399 130 F HN 0.237 nan 8.300 nan 0.000 0.819 131 P HA 0.209 nan 4.420 nan 0.000 0.277 131 P C -2.182 175.153 177.300 0.059 0.000 1.240 131 P CA -1.160 61.978 63.100 0.064 0.000 0.798 131 P CB 0.729 32.445 31.700 0.027 0.000 0.979 132 P HA -0.065 nan 4.420 nan 0.000 0.270 132 P C 1.008 178.317 177.300 0.015 0.000 1.221 132 P CA 1.092 64.203 63.100 0.018 0.000 0.788 132 P CB -0.106 31.598 31.700 0.006 0.000 0.904 133 G N 0.803 109.605 108.800 0.002 0.000 3.206 133 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.217 133 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.217 133 G C 0.372 175.275 174.900 0.005 0.000 1.350 133 G CA 0.287 45.387 45.100 0.000 0.000 0.836 133 G HN 0.718 nan 8.290 nan 0.000 0.548 134 M N 3.821 123.435 119.600 0.023 0.000 2.501 134 M HA 0.357 4.836 4.480 -0.000 0.000 0.363 134 M C -2.129 174.192 176.300 0.035 0.000 1.708 134 M CA -0.700 54.624 55.300 0.040 0.000 1.078 134 M CB 0.340 32.983 32.600 0.072 0.000 2.107 134 M HN 0.157 nan 8.290 nan 0.000 0.466 135 P HA 0.216 nan 4.420 nan 0.000 0.276 135 P C -1.167 176.174 177.300 0.069 0.000 1.230 135 P CA -0.434 62.664 63.100 -0.002 0.000 0.776 135 P CB 0.686 32.391 31.700 0.008 0.000 0.888 136 c N 2.041 120.625 118.600 -0.027 0.000 3.108 136 c HA 0.668 5.238 4.570 -0.000 0.000 0.321 136 c C -1.146 172.891 174.090 -0.089 0.000 1.357 136 c CA -0.442 55.954 56.329 0.113 0.000 1.562 136 c CB 1.204 43.704 42.510 -0.017 0.000 2.003 136 c HN 0.579 nan 8.230 nan 0.000 0.460 137 W N -0.228 121.096 121.300 0.042 0.000 2.936 137 W HA 0.710 5.370 4.660 -0.000 0.000 0.338 137 W C -0.624 175.720 176.519 -0.291 0.000 1.121 137 W CA -0.647 56.622 57.345 -0.127 0.000 1.209 137 W CB 1.237 30.578 29.460 -0.198 0.000 1.420 137 W HN 0.470 nan 8.180 nan 0.000 0.516 138 V N 2.799 122.657 119.914 -0.094 0.000 2.680 138 V HA 0.868 4.988 4.120 -0.000 0.000 0.309 138 V C -0.596 175.344 176.094 -0.256 0.000 1.052 138 V CA -0.481 61.732 62.300 -0.146 0.000 0.908 138 V CB 1.774 33.591 31.823 -0.010 0.000 1.001 138 V HN 0.616 nan 8.190 nan 0.000 0.431 139 T N 2.514 116.861 114.554 -0.344 0.000 2.906 139 T HA 1.002 5.352 4.350 -0.000 0.000 0.295 139 T C -0.139 174.349 174.700 -0.354 0.000 1.075 139 T CA -0.214 61.608 62.100 -0.464 0.000 1.005 139 T CB 1.735 70.106 68.868 -0.828 0.000 1.136 139 T HN 1.811 nan 8.240 nan 0.000 0.498 140 G N -0.338 108.182 108.800 -0.468 0.000 2.320 140 G HA2 0.356 4.316 3.960 -0.000 0.000 0.297 140 G HA3 0.356 4.316 3.960 -0.000 0.000 0.297 140 G C -1.432 173.166 174.900 -0.504 0.000 1.344 140 G CA -0.852 43.985 45.100 -0.437 0.000 0.851 140 G HN 0.681 nan 8.290 nan 0.000 0.567 141 W N 1.292 122.522 121.300 -0.116 0.000 2.862 141 W HA 0.429 5.089 4.660 -0.000 0.000 0.426 141 W C 0.990 177.448 176.519 -0.101 0.000 0.950 141 W CA -0.200 57.036 57.345 -0.182 0.000 2.150 141 W CB 0.876 30.045 29.460 -0.485 0.000 1.161 141 W HN 0.816 nan 8.180 nan 0.000 0.696 142 G N 0.828 109.712 108.800 0.141 0.000 2.621 142 G HA2 0.091 4.051 3.960 -0.000 0.000 0.271 142 G HA3 0.091 4.051 3.960 -0.000 0.000 0.271 142 G C -0.141 174.832 174.900 0.122 0.000 1.236 142 G CA -0.368 44.819 45.100 0.146 0.000 0.958 142 G HN -0.151 nan 8.290 nan 0.000 0.512 143 D N -0.748 119.722 120.400 0.116 0.000 2.449 143 D HA 0.071 4.711 4.640 -0.000 0.000 0.236 143 D C 1.612 177.959 176.300 0.079 0.000 1.149 143 D CA 0.025 54.088 54.000 0.104 0.000 0.878 143 D CB 1.503 42.358 40.800 0.092 0.000 1.198 143 D HN 0.211 nan 8.370 nan 0.000 0.446 144 V N -1.918 118.042 119.914 0.077 0.000 3.649 144 V HA 0.196 4.315 4.120 -0.000 0.000 0.275 144 V C 0.444 176.564 176.094 0.044 0.000 1.281 144 V CA 0.386 62.720 62.300 0.057 0.000 1.143 144 V CB -0.182 31.677 31.823 0.061 0.000 0.892 144 V HN 0.418 nan 8.190 nan 0.000 0.441 145 D N -0.563 119.865 120.400 0.047 0.000 2.808 145 D HA 0.159 4.799 4.640 -0.000 0.000 0.294 145 D C -1.409 174.916 176.300 0.041 0.000 1.278 145 D CA -0.642 53.380 54.000 0.036 0.000 0.756 145 D CB 1.117 41.937 40.800 0.032 0.000 1.271 145 D HN 0.229 nan 8.370 nan 0.000 0.425 146 N N 2.080 120.799 118.700 0.032 0.000 2.411 146 N HA 0.168 4.908 4.740 -0.000 0.000 0.265 146 N C -0.500 175.034 175.510 0.040 0.000 1.266 146 N CA 0.700 53.770 53.050 0.035 0.000 0.889 146 N CB 0.210 38.712 38.487 0.025 0.000 1.069 146 N HN 0.272 nan 8.380 nan 0.000 0.476 150 R N 1.778 122.346 120.500 0.113 0.000 2.734 150 R HA 0.191 4.531 4.340 -0.000 0.000 0.266 150 R C 0.615 177.025 176.300 0.182 0.000 1.044 150 R CA -0.364 55.828 56.100 0.153 0.000 1.128 150 R CB 0.085 30.491 30.300 0.176 0.000 1.010 150 R HN 0.504 nan 8.270 nan 0.000 0.461 151 L N 4.052 125.414 121.223 0.232 0.000 2.553 151 L HA 0.144 4.484 4.340 -0.000 0.000 0.185 151 L C -0.866 176.226 176.870 0.370 0.000 1.137 151 L CA -0.311 54.694 54.840 0.275 0.000 0.919 151 L CB -0.494 41.761 42.059 0.326 0.000 1.560 151 L HN 0.556 nan 8.230 nan 0.000 0.515 152 P HA -0.231 nan 4.420 nan 0.000 0.274 152 P C -0.618 176.700 177.300 0.030 0.000 1.315 152 P CA 0.461 63.345 63.100 -0.359 0.000 0.750 152 P CB -1.086 30.260 31.700 -0.591 0.000 1.153 153 F N -2.855 117.267 119.950 0.287 0.000 2.695 153 F HA -0.134 4.393 4.527 -0.000 0.000 0.305 153 F C -1.770 174.253 175.800 0.371 0.000 1.044 153 F CA -0.782 57.407 58.000 0.315 0.000 1.049 153 F CB -2.711 36.463 39.000 0.290 0.000 1.267 153 F HN 0.212 nan 8.300 nan 0.000 0.828 154 P HA 0.354 nan 4.420 nan 0.000 0.281 154 P C -0.168 177.162 177.300 0.050 0.000 1.249 154 P CA -0.581 62.591 63.100 0.120 0.000 0.810 154 P CB 1.933 33.665 31.700 0.054 0.000 1.008 155 L N 2.896 124.026 121.223 -0.155 0.000 2.410 155 L HA 0.192 4.532 4.340 -0.000 0.000 0.273 155 L C 0.262 176.905 176.870 -0.377 0.000 1.144 155 L CA 0.729 55.178 54.840 -0.650 0.000 0.863 155 L CB -0.364 41.338 42.059 -0.594 0.000 1.140 155 L HN 0.282 nan 8.230 nan 0.000 0.463 156 K N 4.204 124.370 120.400 -0.391 0.000 2.185 156 K HA 0.540 4.860 4.320 -0.000 0.000 0.240 156 K C -1.049 175.425 176.600 -0.211 0.000 0.983 156 K CA -0.790 55.381 56.287 -0.193 0.000 0.873 156 K CB 1.728 34.165 32.500 -0.106 0.000 1.118 156 K HN 0.753 nan 8.250 nan 0.000 0.441 157 Q N -0.415 119.345 119.800 -0.067 0.000 2.456 157 Q HA 0.750 5.090 4.340 -0.000 0.000 0.283 157 Q C -1.572 174.518 176.000 0.150 0.000 1.084 157 Q CA -1.069 54.718 55.803 -0.026 0.000 0.801 157 Q CB 2.414 31.237 28.738 0.141 0.000 1.434 157 Q HN 0.306 nan 8.270 nan 0.000 0.419 158 V N 0.703 120.730 119.914 0.188 0.000 3.000 158 V HA 0.423 4.543 4.120 -0.000 0.000 0.300 158 V C -1.761 174.204 176.094 -0.214 0.000 1.251 158 V CA -0.718 61.617 62.300 0.059 0.000 0.972 158 V CB 2.343 34.148 31.823 -0.030 0.000 1.065 158 V HN 0.871 nan 8.190 nan 0.000 0.431 159 K N 5.227 125.202 120.400 -0.709 0.000 2.276 159 K HA 0.678 4.998 4.320 -0.000 0.000 0.285 159 K C -0.776 175.519 176.600 -0.508 0.000 1.062 159 K CA -0.331 55.285 56.287 -1.119 0.000 0.918 159 K CB 1.231 32.862 32.500 -1.448 0.000 1.055 159 K HN 0.828 nan 8.250 nan 0.000 0.477 160 V N 2.471 122.149 119.914 -0.392 0.000 2.495 160 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 160 V C -2.426 173.551 176.094 -0.196 0.000 1.031 160 V CA -2.531 59.631 62.300 -0.230 0.000 0.871 160 V CB 1.135 32.859 31.823 -0.166 0.000 0.988 160 V HN 0.776 nan 8.190 nan 0.000 0.432 161 P HA 0.384 nan 4.420 nan 0.000 0.276 161 P C -0.329 176.919 177.300 -0.086 0.000 1.243 161 P CA -0.051 62.987 63.100 -0.103 0.000 0.768 161 P CB 1.187 32.840 31.700 -0.080 0.000 0.856 162 I N 4.538 125.064 120.570 -0.073 0.000 2.474 162 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 162 I C 0.846 176.943 176.117 -0.033 0.000 1.048 162 I CA -0.245 61.021 61.300 -0.058 0.000 1.383 162 I CB 0.551 38.530 38.000 -0.034 0.000 1.412 162 I HN 0.217 nan 8.210 nan 0.000 0.531 163 M N 4.726 124.307 119.600 -0.032 0.000 2.591 163 M HA 0.399 4.879 4.480 -0.000 0.000 0.306 163 M C -0.458 175.822 176.300 -0.034 0.000 1.190 163 M CA -0.787 54.491 55.300 -0.037 0.000 0.889 163 M CB 2.022 34.594 32.600 -0.048 0.000 1.728 163 M HN 0.394 nan 8.290 nan 0.000 0.458 164 E N 1.069 121.235 120.200 -0.057 0.000 2.413 164 E HA 0.003 4.353 4.350 -0.000 0.000 0.263 164 E C 0.244 176.806 176.600 -0.062 0.000 1.015 164 E CA 0.122 56.499 56.400 -0.038 0.000 0.916 164 E CB 0.622 30.304 29.700 -0.031 0.000 0.947 164 E HN 0.657 nan 8.360 nan 0.000 0.440 165 N N 1.561 120.280 118.700 0.031 0.000 2.094 165 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 165 N C 1.827 177.357 175.510 0.033 0.000 1.023 165 N CA 1.175 54.248 53.050 0.037 0.000 0.857 165 N CB -0.198 38.335 38.487 0.077 0.000 1.013 165 N HN 0.591 nan 8.380 nan 0.000 0.426 166 H N 0.604 119.693 119.070 0.032 0.000 2.491 166 H HA 0.003 4.559 4.556 -0.000 0.000 0.290 166 H C 1.894 177.245 175.328 0.038 0.000 1.050 166 H CA 0.585 56.653 56.048 0.034 0.000 1.309 166 H CB -0.124 29.656 29.762 0.030 0.000 1.392 166 H HN 0.182 nan 8.280 nan 0.000 0.554 167 I N 1.403 121.634 120.570 -0.565 0.000 2.202 167 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 167 I C 2.809 178.866 176.117 -0.100 0.000 1.091 167 I CA 0.581 61.672 61.300 -0.350 0.000 1.368 167 I CB -1.203 36.600 38.000 -0.329 0.000 1.058 167 I HN 0.328 nan 8.210 nan 0.000 0.410 168 c N 0.645 119.212 118.600 -0.055 0.000 2.446 168 c HA -0.168 4.402 4.570 -0.000 0.000 0.277 168 c C 2.625 176.794 174.090 0.132 0.000 1.275 168 c CA 0.863 57.224 56.329 0.054 0.000 1.727 168 c CB -0.989 41.542 42.510 0.034 0.000 2.010 168 c HN 0.527 nan 8.230 nan 0.000 0.486 169 D N 1.003 121.447 120.400 0.073 0.000 2.123 169 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 169 D C 2.157 178.538 176.300 0.135 0.000 0.992 169 D CA 1.724 55.785 54.000 0.102 0.000 0.833 169 D CB -0.145 40.706 40.800 0.085 0.000 0.954 169 D HN 0.399 nan 8.370 nan 0.000 0.455 170 A N 0.328 123.207 122.820 0.098 0.000 1.902 170 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 170 A C 2.122 179.752 177.584 0.076 0.000 1.181 170 A CA 1.452 53.539 52.037 0.084 0.000 0.623 170 A CB -0.433 18.607 19.000 0.068 0.000 0.818 170 A HN 0.204 nan 8.150 nan 0.000 0.443 171 K N -1.933 118.509 120.400 0.069 0.000 2.211 171 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 171 K C 1.663 178.264 176.600 0.002 0.000 1.050 171 K CA 1.153 57.452 56.287 0.020 0.000 0.945 171 K CB -0.232 32.257 32.500 -0.018 0.000 0.732 171 K HN 0.601 nan 8.250 nan 0.000 0.451 172 Y N 1.254 121.555 120.300 0.001 0.000 2.196 172 Y HA -0.120 4.430 4.550 -0.000 0.000 0.265 172 Y C 0.890 176.810 175.900 0.033 0.000 1.076 172 Y CA 0.592 58.703 58.100 0.019 0.000 1.070 172 Y CB -0.187 38.295 38.460 0.038 0.000 1.009 172 Y HN -0.362 nan 8.280 nan 0.000 0.473 173 V N 2.090 122.024 119.914 0.033 0.000 4.760 173 V HA -0.307 3.813 4.120 -0.000 0.000 0.419 173 V C 0.240 176.358 176.094 0.039 0.000 0.686 173 V CA 0.617 62.935 62.300 0.030 0.000 1.642 173 V CB -1.150 30.689 31.823 0.026 0.000 1.965 173 V HN 0.374 nan 8.190 nan 0.000 0.481 174 R N 4.095 124.618 120.500 0.037 0.000 2.480 174 R HA 0.188 4.528 4.340 -0.000 0.000 0.303 174 R C 1.049 177.377 176.300 0.046 0.000 0.985 174 R CA 0.227 56.354 56.100 0.045 0.000 1.051 174 R CB 0.319 30.644 30.300 0.041 0.000 0.935 174 R HN 0.728 nan 8.270 nan 0.000 0.410 175 I N 3.640 124.248 120.570 0.062 0.000 2.681 175 I HA -0.036 4.134 4.170 -0.000 0.000 0.247 175 I C 0.279 176.447 176.117 0.085 0.000 1.091 175 I CA 0.198 61.544 61.300 0.077 0.000 1.442 175 I CB 0.155 38.220 38.000 0.109 0.000 1.219 175 I HN 0.309 nan 8.210 nan 0.000 0.451 176 V N 4.273 124.198 119.914 0.019 0.000 2.381 176 V HA 0.107 4.227 4.120 -0.000 0.000 0.257 176 V C 0.578 176.694 176.094 0.037 0.000 1.057 176 V CA 0.013 62.308 62.300 -0.008 0.000 1.013 176 V CB -0.550 31.222 31.823 -0.086 0.000 1.069 176 V HN 0.246 nan 8.190 nan 0.000 0.484 177 R N 2.737 123.271 120.500 0.057 0.000 2.652 177 R HA 0.201 4.541 4.340 -0.000 0.000 0.271 177 R C 0.692 176.997 176.300 0.008 0.000 1.129 177 R CA -0.730 55.386 56.100 0.026 0.000 1.200 177 R CB 0.525 30.829 30.300 0.007 0.000 1.146 177 R HN 0.567 nan 8.270 nan 0.000 0.581 178 D N 0.782 121.179 120.400 -0.006 0.000 2.224 178 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 178 D C 0.892 177.145 176.300 -0.078 0.000 0.965 178 D CA 1.193 55.202 54.000 0.016 0.000 0.852 178 D CB -0.159 40.698 40.800 0.096 0.000 0.947 178 D HN 0.571 nan 8.370 nan 0.000 0.494 179 D N -0.204 119.983 120.400 -0.355 0.000 2.324 179 D HA -0.053 4.587 4.640 -0.000 0.000 0.235 179 D C 0.609 176.820 176.300 -0.148 0.000 1.095 179 D CA 0.051 53.643 54.000 -0.680 0.000 0.871 179 D CB -0.000 40.070 40.800 -1.217 0.000 0.906 179 D HN 0.186 nan 8.370 nan 0.000 0.522 180 M N 0.273 119.851 119.600 -0.035 0.000 2.762 180 M HA 0.526 5.006 4.480 -0.000 0.000 0.306 180 M C -0.739 175.597 176.300 0.060 0.000 1.223 180 M CA -1.088 54.242 55.300 0.049 0.000 0.896 180 M CB 3.088 35.730 32.600 0.069 0.000 1.684 180 M HN -0.094 nan 8.290 nan 0.000 0.491 181 L N 0.296 121.565 121.223 0.076 0.000 2.422 181 L HA 0.696 5.036 4.340 -0.000 0.000 0.264 181 L C -1.924 174.989 176.870 0.072 0.000 0.984 181 L CA -0.511 54.367 54.840 0.064 0.000 0.819 181 L CB 2.156 44.242 42.059 0.046 0.000 1.330 181 L HN 0.910 nan 8.230 nan 0.000 0.410 182 c N 4.529 123.146 118.600 0.028 0.000 2.408 182 c HA 0.998 5.568 4.570 -0.000 0.000 0.321 182 c C -0.072 174.019 174.090 0.001 0.000 1.245 182 c CA 0.277 56.624 56.329 0.031 0.000 1.523 182 c CB 0.373 42.877 42.510 -0.010 0.000 2.178 182 c HN 1.021 nan 8.230 nan 0.000 0.488 183 A N 4.137 126.989 122.820 0.053 0.000 2.609 183 A HA 0.982 5.302 4.320 -0.000 0.000 0.291 183 A C -0.112 177.501 177.584 0.048 0.000 1.096 183 A CA 0.362 52.387 52.037 -0.020 0.000 0.684 183 A CB 0.909 19.788 19.000 -0.201 0.000 1.282 183 A HN 2.810 nan 8.150 nan 0.000 0.412 184 G N 0.080 108.869 108.800 -0.018 0.000 2.663 184 G HA2 0.277 4.237 3.960 -0.000 0.000 0.686 184 G HA3 0.277 4.237 3.960 -0.000 0.000 0.686 184 G C -0.732 174.154 174.900 -0.024 0.000 1.288 184 G CA -0.001 45.090 45.100 -0.015 0.000 0.836 184 G HN 2.120 nan 8.290 nan 0.000 0.584 185 N N -3.126 115.554 118.700 -0.032 0.000 3.506 185 N HA 0.608 5.348 4.740 -0.000 0.000 0.331 185 N C 1.243 176.732 175.510 -0.034 0.000 1.631 185 N CA 0.028 53.057 53.050 -0.036 0.000 0.786 185 N CB 0.743 39.206 38.487 -0.041 0.000 2.023 185 N HN 1.025 nan 8.380 nan 0.000 0.621 186 T N -2.353 112.180 114.554 -0.035 0.000 3.098 186 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 186 T C 1.265 175.951 174.700 -0.024 0.000 1.145 186 T CA 0.754 62.835 62.100 -0.031 0.000 1.092 186 T CB -0.278 68.571 68.868 -0.031 0.000 0.908 186 T HN 0.433 nan 8.240 nan 0.000 0.526 187 R N -0.385 120.100 120.500 -0.026 0.000 2.453 187 R HA 0.366 4.705 4.340 -0.000 0.000 0.233 187 R C -0.024 176.260 176.300 -0.026 0.000 0.895 187 R CA -0.155 55.931 56.100 -0.022 0.000 1.028 187 R CB 0.808 31.094 30.300 -0.023 0.000 1.255 187 R HN 0.212 nan 8.270 nan 0.000 0.571 188 R N 0.491 120.970 120.500 -0.035 0.000 2.514 188 R HA 0.343 4.683 4.340 -0.000 0.000 0.296 188 R C -1.618 174.665 176.300 -0.029 0.000 1.012 188 R CA -0.622 55.452 56.100 -0.043 0.000 0.897 188 R CB 1.781 32.034 30.300 -0.078 0.000 1.184 188 R HN -0.129 nan 8.270 nan 0.000 0.440 189 D N 0.485 120.878 120.400 -0.012 0.000 2.755 189 D HA 0.165 4.805 4.640 -0.000 0.000 0.277 189 D C -0.984 175.329 176.300 0.021 0.000 1.261 189 D CA -0.320 53.689 54.000 0.014 0.000 0.759 189 D CB 1.741 42.543 40.800 0.004 0.000 1.279 189 D HN 0.373 nan 8.370 nan 0.000 0.420 190 S N -0.319 115.404 115.700 0.039 0.000 2.693 190 S HA 0.804 5.274 4.470 -0.000 0.000 0.276 190 S C 0.002 174.602 174.600 0.001 0.000 1.192 190 S CA -0.514 57.699 58.200 0.020 0.000 0.994 190 S CB 1.616 64.834 63.200 0.030 0.000 1.012 190 S HN 0.680 nan 8.310 nan 0.000 0.550 191 c N -0.217 118.394 118.600 0.017 0.000 3.335 191 c HA 0.557 5.127 4.570 -0.000 0.000 0.356 191 c C -1.217 172.909 174.090 0.060 0.000 1.570 191 c CA -0.510 55.838 56.329 0.031 0.000 1.271 191 c CB 1.075 43.609 42.510 0.040 0.000 1.873 191 c HN 0.997 nan 8.230 nan 0.000 0.439 192 Q N 0.752 120.597 119.800 0.075 0.000 2.269 192 Q HA 0.403 4.743 4.340 -0.000 0.000 0.300 192 Q C 0.920 177.001 176.000 0.134 0.000 1.070 192 Q CA 2.070 57.935 55.803 0.104 0.000 0.957 192 Q CB 0.028 28.826 28.738 0.099 0.000 1.131 192 Q HN 1.429 nan 8.270 nan 0.000 0.377 193 G N 2.580 111.478 108.800 0.163 0.000 2.253 193 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.209 193 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.209 193 G C 0.458 175.516 174.900 0.263 0.000 0.997 193 G CA 0.093 45.335 45.100 0.237 0.000 0.640 193 G HN 0.611 nan 8.290 nan 0.000 0.496 194 D N 0.938 121.431 120.400 0.155 0.000 2.366 194 D HA 0.189 4.829 4.640 -0.000 0.000 0.205 194 D C 1.250 177.592 176.300 0.070 0.000 1.022 194 D CA 0.641 54.708 54.000 0.112 0.000 0.868 194 D CB 0.236 41.067 40.800 0.052 0.000 0.953 194 D HN 0.346 nan 8.370 nan 0.000 0.514 195 S N -0.233 115.510 115.700 0.072 0.000 2.561 195 S HA 0.262 4.732 4.470 -0.000 0.000 0.294 195 S C 1.582 176.152 174.600 -0.049 0.000 1.294 195 S CA 0.860 59.089 58.200 0.047 0.000 1.055 195 S CB 0.934 64.246 63.200 0.186 0.000 0.819 195 S HN 0.489 nan 8.310 nan 0.000 0.503 196 G N 1.972 110.728 108.800 -0.074 0.000 2.299 196 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.237 196 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.237 196 G C 0.498 175.389 174.900 -0.015 0.000 1.027 196 G CA 0.070 45.114 45.100 -0.094 0.000 0.619 196 G HN 1.157 nan 8.290 nan 0.000 0.513 197 G N 1.183 109.996 108.800 0.020 0.000 2.683 197 G HA2 0.546 4.506 3.960 -0.000 0.000 0.260 197 G HA3 0.546 4.506 3.960 -0.000 0.000 0.260 197 G C -2.023 172.914 174.900 0.062 0.000 1.238 197 G CA 0.073 45.203 45.100 0.050 0.000 0.934 197 G HN 0.494 nan 8.290 nan 0.000 0.534 198 P HA 0.400 nan 4.420 nan 0.000 0.290 198 P C -1.348 175.951 177.300 -0.002 0.000 1.283 198 P CA -0.734 62.386 63.100 0.034 0.000 0.869 198 P CB 2.234 33.956 31.700 0.037 0.000 1.100 199 L N 3.995 125.186 121.223 -0.054 0.000 2.342 199 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 199 L C -0.832 175.952 176.870 -0.144 0.000 0.997 199 L CA -0.854 53.884 54.840 -0.171 0.000 0.838 199 L CB 0.956 42.749 42.059 -0.444 0.000 1.224 199 L HN 0.218 nan 8.230 nan 0.000 0.416 200 V N 1.997 121.906 119.914 -0.008 0.000 2.628 200 V HA 0.816 4.936 4.120 -0.000 0.000 0.306 200 V C -0.420 175.927 176.094 0.421 0.000 1.045 200 V CA -0.593 61.805 62.300 0.164 0.000 0.905 200 V CB 1.297 33.297 31.823 0.294 0.000 0.997 200 V HN 0.842 nan 8.190 nan 0.000 0.436 201 c N 3.909 122.738 118.600 0.380 0.000 2.563 201 c HA 0.627 5.197 4.570 -0.000 0.000 0.314 201 c C -0.101 174.125 174.090 0.226 0.000 1.199 201 c CA -0.831 55.719 56.329 0.369 0.000 1.564 201 c CB 1.566 44.217 42.510 0.234 0.000 2.173 201 c HN 0.915 nan 8.230 nan 0.000 0.485 202 K N 2.082 122.344 120.400 -0.231 0.000 2.285 202 K HA 0.423 4.743 4.320 -0.000 0.000 0.286 202 K C 0.279 176.745 176.600 -0.224 0.000 1.072 202 K CA 0.207 56.092 56.287 -0.671 0.000 0.913 202 K CB 1.036 32.821 32.500 -1.191 0.000 1.067 202 K HN 0.616 nan 8.250 nan 0.000 0.479 203 V N 2.615 122.455 119.914 -0.123 0.000 3.064 203 V HA 0.042 4.162 4.120 -0.000 0.000 0.215 203 V C 0.675 176.725 176.094 -0.074 0.000 1.167 203 V CA 0.307 62.577 62.300 -0.050 0.000 1.286 203 V CB -0.065 31.758 31.823 -0.001 0.000 1.103 203 V HN 0.621 nan 8.190 nan 0.000 0.510 204 N N 0.766 119.431 118.700 -0.057 0.000 3.271 204 N HA 0.313 5.053 4.740 -0.000 0.000 0.303 204 N C 0.962 176.439 175.510 -0.056 0.000 1.415 204 N CA 0.906 53.925 53.050 -0.050 0.000 1.159 204 N CB 0.513 38.981 38.487 -0.031 0.000 1.432 204 N HN 0.785 nan 8.380 nan 0.000 0.521 205 G N 0.092 108.834 108.800 -0.097 0.000 2.212 205 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.266 205 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.266 205 G C 0.292 175.137 174.900 -0.092 0.000 0.978 205 G CA 0.585 45.628 45.100 -0.095 0.000 0.632 205 G HN 0.431 nan 8.290 nan 0.000 0.537 206 T N -0.128 114.379 114.554 -0.079 0.000 2.888 206 T HA 0.525 4.875 4.350 -0.000 0.000 0.284 206 T C -0.495 174.201 174.700 -0.006 0.000 1.017 206 T CA -0.377 61.731 62.100 0.013 0.000 1.022 206 T CB 1.314 70.219 68.868 0.061 0.000 1.013 206 T HN 0.293 nan 8.240 nan 0.000 0.465 207 W N 2.657 124.038 121.300 0.135 0.000 2.351 207 W HA 0.612 5.272 4.660 -0.000 0.000 0.311 207 W C -0.516 176.019 176.519 0.027 0.000 1.168 207 W CA -0.694 56.733 57.345 0.136 0.000 1.200 207 W CB 0.583 30.191 29.460 0.247 0.000 1.221 207 W HN 0.275 nan 8.180 nan 0.000 0.519 208 L N 2.742 124.145 121.223 0.301 0.000 2.365 208 L HA 0.348 4.688 4.340 -0.000 0.000 0.273 208 L C -0.036 176.878 176.870 0.073 0.000 1.000 208 L CA -1.218 53.734 54.840 0.187 0.000 0.819 208 L CB 1.846 44.100 42.059 0.324 0.000 1.284 208 L HN 0.333 nan 8.230 nan 0.000 0.418 209 Q N 1.553 121.325 119.800 -0.048 0.000 2.344 209 Q HA 0.273 4.613 4.340 -0.000 0.000 0.253 209 Q C 0.566 176.466 176.000 -0.167 0.000 1.050 209 Q CA -0.044 55.680 55.803 -0.132 0.000 0.912 209 Q CB 1.495 30.142 28.738 -0.152 0.000 1.258 209 Q HN 0.869 nan 8.270 nan 0.000 0.443 210 A N 3.444 126.001 122.820 -0.438 0.000 1.930 210 A HA 0.252 4.572 4.320 -0.000 0.000 0.215 210 A C 0.813 178.203 177.584 -0.324 0.000 1.176 210 A CA 1.155 52.718 52.037 -0.790 0.000 0.632 210 A CB 0.190 18.222 19.000 -1.613 0.000 0.819 210 A HN 0.732 nan 8.150 nan 0.000 0.445 211 G N -2.350 106.313 108.800 -0.228 0.000 2.766 211 G HA2 0.509 4.469 3.960 -0.000 0.000 0.288 211 G HA3 0.509 4.469 3.960 -0.000 0.000 0.288 211 G C -1.676 173.265 174.900 0.067 0.000 1.408 211 G CA -0.267 44.808 45.100 -0.042 0.000 0.852 211 G HN 0.329 nan 8.290 nan 0.000 0.487 212 V N 0.561 120.578 119.914 0.171 0.000 2.483 212 V HA 0.331 4.451 4.120 -0.000 0.000 0.297 212 V C 0.265 176.475 176.094 0.193 0.000 1.027 212 V CA -0.733 61.655 62.300 0.148 0.000 0.855 212 V CB 1.541 33.404 31.823 0.068 0.000 0.995 212 V HN 0.624 nan 8.190 nan 0.000 0.424 213 V N 4.199 124.212 119.914 0.164 0.000 2.539 213 V HA 0.027 4.147 4.120 -0.000 0.000 0.300 213 V C 1.066 177.109 176.094 -0.085 0.000 1.019 213 V CA 1.322 63.552 62.300 -0.117 0.000 1.160 213 V CB 0.540 32.334 31.823 -0.047 0.000 0.901 213 V HN 1.080 nan 8.190 nan 0.000 0.481 214 S N 4.948 120.546 115.700 -0.170 0.000 3.214 214 S HA 0.413 4.883 4.470 -0.000 0.000 0.182 214 S C 0.003 174.740 174.600 0.228 0.000 0.728 214 S CA 0.018 58.304 58.200 0.143 0.000 0.814 214 S CB 0.522 63.858 63.200 0.228 0.000 0.859 214 S HN 0.878 nan 8.310 nan 0.000 0.647 215 W N 0.360 121.576 121.300 -0.141 0.000 3.179 215 W HA 0.711 5.371 4.660 -0.000 0.000 0.372 215 W C -0.397 176.058 176.519 -0.108 0.000 1.137 215 W CA -0.441 56.827 57.345 -0.128 0.000 1.100 215 W CB 0.293 29.677 29.460 -0.127 0.000 1.503 215 W HN 0.753 nan 8.180 nan 0.000 0.601 216 G N 0.218 109.069 108.800 0.084 0.000 2.361 216 G HA2 0.272 4.232 3.960 -0.000 0.000 0.299 216 G HA3 0.272 4.232 3.960 -0.000 0.000 0.299 216 G C -1.935 173.096 174.900 0.218 0.000 1.544 216 G CA -0.817 44.242 45.100 -0.069 0.000 0.860 216 G HN 0.814 nan 8.290 nan 0.000 0.610 220 c N 1.022 119.627 118.600 0.008 0.000 2.975 220 c HA 0.795 5.365 4.570 -0.000 0.000 0.234 220 c C -0.305 173.779 174.090 -0.009 0.000 1.666 220 c CA -0.637 55.692 56.329 -0.000 0.000 1.534 220 c CB -1.217 41.300 42.510 0.011 0.000 2.642 220 c HN 0.594 nan 8.230 nan 0.000 0.516 221 Q N -0.197 119.575 119.800 -0.046 0.000 2.896 221 Q HA 0.129 4.469 4.340 -0.000 0.000 0.241 221 Q C -3.159 172.789 176.000 -0.086 0.000 0.999 221 Q CA -0.771 54.997 55.803 -0.058 0.000 0.912 221 Q CB 0.502 29.204 28.738 -0.059 0.000 2.012 221 Q HN 0.001 nan 8.270 nan 0.000 0.489 222 P HA 0.010 nan 4.420 nan 0.000 0.258 222 P C -0.235 176.987 177.300 -0.129 0.000 1.172 222 P CA 1.033 64.083 63.100 -0.084 0.000 0.762 222 P CB -0.009 31.654 31.700 -0.063 0.000 0.764 223 N N 1.602 120.222 118.700 -0.133 0.000 2.741 223 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 223 N C -0.403 174.884 175.510 -0.370 0.000 1.115 223 N CA 0.164 53.104 53.050 -0.182 0.000 0.724 223 N CB -0.437 37.959 38.487 -0.152 0.000 1.090 223 N HN 0.384 nan 8.380 nan 0.000 0.558 224 R N -0.473 119.813 120.500 -0.357 0.000 2.674 224 R HA 0.242 4.582 4.340 -0.000 0.000 0.270 224 R C -2.611 173.582 176.300 -0.179 0.000 1.492 224 R CA -1.111 54.632 56.100 -0.594 0.000 1.624 224 R CB 0.599 30.617 30.300 -0.470 0.000 1.307 224 R HN 0.198 nan 8.270 nan 0.000 0.683 225 P HA 0.001 nan 4.420 nan 0.000 0.269 225 P C 0.541 177.870 177.300 0.050 0.000 1.217 225 P CA 0.081 63.201 63.100 0.034 0.000 0.783 225 P CB 0.814 32.540 31.700 0.044 0.000 0.898 226 G N 1.443 110.246 108.800 0.004 0.000 2.483 226 G HA2 0.407 4.367 3.960 -0.000 0.000 0.248 226 G HA3 0.407 4.367 3.960 -0.000 0.000 0.248 226 G C -0.328 174.464 174.900 -0.179 0.000 1.248 226 G CA -0.393 44.641 45.100 -0.110 0.000 0.838 226 G HN 0.363 nan 8.290 nan 0.000 0.566 227 I N 1.124 121.371 120.570 -0.539 0.000 2.404 227 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 227 I C -0.986 174.855 176.117 -0.461 0.000 0.992 227 I CA -1.196 59.784 61.300 -0.534 0.000 1.149 227 I CB 1.270 38.560 38.000 -1.184 0.000 1.315 227 I HN 0.341 nan 8.210 nan 0.000 0.446 228 Y N 2.422 122.636 120.300 -0.144 0.000 2.485 228 Y HA 0.395 4.945 4.550 -0.000 0.000 0.345 228 Y C 0.812 176.716 175.900 0.007 0.000 0.998 228 Y CA -0.992 57.080 58.100 -0.048 0.000 1.059 228 Y CB 1.524 39.947 38.460 -0.061 0.000 1.234 228 Y HN 0.429 nan 8.280 nan 0.000 0.461 229 T N 2.887 117.551 114.554 0.183 0.000 2.916 229 T HA 0.090 4.440 4.350 -0.000 0.000 0.303 229 T C 0.267 175.070 174.700 0.171 0.000 1.025 229 T CA -0.338 61.855 62.100 0.153 0.000 1.142 229 T CB 0.095 69.019 68.868 0.094 0.000 0.947 229 T HN 0.429 nan 8.240 nan 0.000 0.544 230 R N 3.511 124.118 120.500 0.178 0.000 2.272 230 R HA 0.215 4.555 4.340 -0.000 0.000 0.334 230 R C 1.044 177.497 176.300 0.255 0.000 1.117 230 R CA -0.304 55.902 56.100 0.178 0.000 0.966 230 R CB -0.091 30.304 30.300 0.158 0.000 1.049 230 R HN 0.533 nan 8.270 nan 0.000 0.477 231 V N 3.090 123.127 119.914 0.206 0.000 2.380 231 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 231 V C 2.334 178.578 176.094 0.249 0.000 1.063 231 V CA 2.483 64.922 62.300 0.231 0.000 1.055 231 V CB -0.720 31.187 31.823 0.140 0.000 0.657 231 V HN 0.937 nan 8.190 nan 0.000 0.455 232 T N -2.534 112.162 114.554 0.236 0.000 2.929 232 T HA -0.281 4.069 4.350 -0.000 0.000 0.271 232 T C 1.773 176.555 174.700 0.136 0.000 1.085 232 T CA 1.684 63.897 62.100 0.189 0.000 1.125 232 T CB -0.579 68.401 68.868 0.188 0.000 0.874 232 T HN 0.513 nan 8.240 nan 0.000 0.494 233 Y N 0.973 121.257 120.300 -0.026 0.000 2.373 233 Y HA 0.107 4.657 4.550 -0.000 0.000 0.293 233 Y C 0.964 176.600 175.900 -0.441 0.000 1.129 233 Y CA 0.331 58.272 58.100 -0.265 0.000 1.226 233 Y CB 0.021 38.232 38.460 -0.414 0.000 1.000 233 Y HN 0.280 nan 8.280 nan 0.000 0.549 234 Y N -1.244 119.241 120.300 0.307 0.000 2.584 234 Y HA 0.174 4.724 4.550 -0.000 0.000 0.254 234 Y C 1.523 177.571 175.900 0.247 0.000 1.177 234 Y CA -0.410 57.875 58.100 0.309 0.000 1.216 234 Y CB -0.221 38.422 38.460 0.304 0.000 1.172 234 Y HN -0.005 nan 8.280 nan 0.000 0.529 235 L N -0.238 121.095 121.223 0.183 0.000 2.013 235 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 235 L C 1.813 178.649 176.870 -0.057 0.000 1.073 235 L CA 1.573 56.405 54.840 -0.014 0.000 0.753 235 L CB -0.257 41.801 42.059 -0.002 0.000 0.890 235 L HN 0.246 nan 8.230 nan 0.000 0.432 236 D N -0.913 119.553 120.400 0.108 0.000 2.104 236 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 236 D C 1.698 178.124 176.300 0.209 0.000 0.994 236 D CA 1.388 55.484 54.000 0.160 0.000 0.830 236 D CB -0.302 40.587 40.800 0.149 0.000 0.959 236 D HN 0.460 nan 8.370 nan 0.000 0.452 237 W N 1.847 123.225 121.300 0.131 0.000 2.355 237 W HA -0.131 4.529 4.660 -0.000 0.000 0.309 237 W C 2.172 178.780 176.519 0.147 0.000 1.206 237 W CA 1.153 58.588 57.345 0.150 0.000 1.284 237 W CB -0.523 29.110 29.460 0.287 0.000 1.145 237 W HN -0.126 nan 8.180 nan 0.000 0.502 238 I N -0.360 120.223 120.570 0.021 0.000 2.163 238 I HA -0.384 3.786 4.170 -0.000 0.000 0.243 238 I C 2.000 177.944 176.117 -0.287 0.000 1.085 238 I CA 1.987 63.118 61.300 -0.281 0.000 1.347 238 I CB -0.979 36.916 38.000 -0.174 0.000 1.044 238 I HN 0.061 nan 8.210 nan 0.000 0.408 239 H N -1.295 117.701 119.070 -0.122 0.000 2.563 239 H HA -0.118 4.438 4.556 -0.000 0.000 0.272 239 H C 1.853 177.054 175.328 -0.212 0.000 1.005 239 H CA 0.172 56.128 56.048 -0.154 0.000 1.171 239 H CB -0.023 29.696 29.762 -0.071 0.000 1.351 239 H HN 0.339 nan 8.280 nan 0.000 0.602 240 H N -0.645 118.233 119.070 -0.319 0.000 2.548 240 H HA -0.065 4.491 4.556 -0.000 0.000 0.268 240 H C 0.382 175.176 175.328 -0.889 0.000 0.975 240 H CA 1.040 56.754 56.048 -0.555 0.000 1.195 240 H CB 0.461 29.846 29.762 -0.629 0.000 1.397 240 H HN 0.453 nan 8.280 nan 0.000 0.572 241 Y N -1.398 118.696 120.300 -0.344 0.000 2.723 241 Y HA 0.180 4.730 4.550 -0.000 0.000 0.272 241 Y C 0.794 176.207 175.900 -0.812 0.000 1.142 241 Y CA -0.106 57.662 58.100 -0.553 0.000 1.217 241 Y CB 0.828 38.789 38.460 -0.831 0.000 1.391 241 Y HN -0.185 nan 8.280 nan 0.000 0.479 242 V N 3.616 123.117 119.914 -0.689 0.000 2.407 242 V HA 0.312 4.432 4.120 -0.000 0.000 0.278 242 V C -2.222 173.680 176.094 -0.321 0.000 1.037 242 V CA -2.186 59.645 62.300 -0.782 0.000 0.900 242 V CB 0.962 32.372 31.823 -0.689 0.000 0.983 242 V HN -0.070 nan 8.190 nan 0.000 0.459 243 P HA 0.156 nan 4.420 nan 0.000 0.269 243 P C -0.243 177.031 177.300 -0.044 0.000 1.217 243 P CA -0.106 62.933 63.100 -0.102 0.000 0.783 243 P CB 0.634 32.335 31.700 0.001 0.000 0.898 244 K N 0.000 120.347 120.400 -0.089 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.209 56.287 -0.131 0.000 0.838 244 K CB 0.000 32.359 32.500 -0.236 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543